# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1991606'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H43 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         429.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2116(4)
_cell_length_b                   14.8475(7)
_cell_length_c                   20.2921(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.280(4)
_cell_angle_gamma                90
_cell_volume                     2459.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2783
_cell_measurement_theta_min      3.6966
_cell_measurement_theta_max      67.9791
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.048
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944

_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus I\mS'
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            4553
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_full        68.39
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             4553
_reflns_number_gt                3637
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2764
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         4553
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1728P)²+1.1723P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.6811(4) 0.6499(2) 0.69993(15) 0.0483(8) Uani d . . . 1 . .
O O2 0.6952(4) 0.65381(19) 0.81213(15) 0.0483(8) Uani d . . . 1 . .
O O3 0.9294(4) 0.7762(2) 0.56502(15) 0.0486(8) Uani d . . . 1 . .
N N1 0.4507(4) 0.5038(2) 0.75449(15) 0.0370(7) Uani d . . . 1 . .
C C1 0.6651(5) 0.6203(3) 0.7557(2) 0.0415(9) Uani d . . . 1 . .
C C2 0.6024(5) 0.5242(3) 0.75437(18) 0.0390(9) Uani d . . . 1 . .
C C3 0.7113(6) 0.4431(3) 0.7516(2) 0.0420(9) Uani d . . . 1 . .
C C4 0.5904(5) 0.3633(3) 0.7516(2) 0.0413(9) Uani d . . . 1 . .
H H4A 0.618094 0.325653 0.79149 0.05 Uiso calc U . R 1 . .
H H4B 0.597522 0.325294 0.711889 0.05 Uiso calc U . R 1 . .
C C5 0.4131(5) 0.4019(3) 0.75112(19) 0.0390(9) Uani d . . . 1 . .
C C6 0.3309(6) 0.3715(3) 0.8102(2) 0.0428(9) Uani d . . . 1 . .
H H6A 0.401457 0.38553 0.850987 0.064 Uiso calc U . R 1 . .
H H6B 0.311754 0.306409 0.80744 0.064 Uiso calc U . R 1 . .
H H6C 0.22593 0.402871 0.810449 0.064 Uiso calc U . R 1 . .
C C7 0.3043(6) 0.3801(3) 0.6878(2) 0.0427(9) Uani d . . . 1 . .
H H7A 0.200245 0.412484 0.687441 0.064 Uiso calc U . R 1 . .
H H7B 0.283363 0.315166 0.68551 0.064 Uiso calc U . R 1 . .
H H7C 0.35921 0.398679 0.649434 0.064 Uiso calc U . R 1 . .
C C8 0.8429(6) 0.4419(3) 0.8128(2) 0.0441(9) Uani d . . . 1 . .
H H8A 0.905114 0.3849 0.812014 0.053 Uiso calc U . R 1 . .
H H8B 0.9207 0.491782 0.807922 0.053 Uiso calc U . R 1 . .
C C9 0.7805(6) 0.4506(3) 0.8806(2) 0.0485(10) Uani d . . . 1 . .
H H9A 0.697914 0.404057 0.885274 0.073 Uiso calc U . R 1 . .
H H9B 0.731485 0.510209 0.884598 0.073 Uiso calc U . R 1 . .
H H9C 0.872086 0.442982 0.915349 0.073 Uiso calc U . R 1 . .
C C10 0.8069(6) 0.4458(3) 0.6899(2) 0.0449(10) Uani d . . . 1 . .
H H10A 0.879435 0.499205 0.693812 0.054 Uiso calc U . R 1 . .
H H10B 0.878074 0.391883 0.691082 0.054 Uiso calc U . R 1 . .
C C11 0.7054(7) 0.4491(4) 0.6221(2) 0.0556(12) Uani d . . . 1 . .
H H11A 0.778636 0.446138 0.587124 0.083 Uiso calc U . R 1 . .
H H11B 0.642937 0.505448 0.617955 0.083 Uiso calc U . R 1 . .
H H11C 0.629721 0.39791 0.617766 0.083 Uiso calc U . R 1 . .
C C12 0.3189(5) 0.5707(3) 0.75795(19) 0.0376(8) Uani d . . . 1 . .
C C13 0.2405(5) 0.6073(3) 0.69812(19) 0.0394(9) Uani d . . . 1 . .
C C14 0.1112(6) 0.6668(3) 0.7028(2) 0.0425(9) Uani d . . . 1 . .
H H14 0.05652 0.692471 0.663603 0.051 Uiso calc U . R 1 . .
C C15 0.0605(5) 0.6895(3) 0.7642(2) 0.0423(9) Uani d . . . 1 . .
H H15 -0.030471 0.728437 0.766416 0.051 Uiso calc U . R 1 . .
C C16 0.1430(6) 0.6551(3) 0.8216(2) 0.0419(9) Uani d . . . 1 . .
H H16 0.109316 0.671941 0.86319 0.05 Uiso calc U . R 1 . .
C C17 0.2746(5) 0.5963(3) 0.81992(19) 0.0374(8) Uani d . . . 1 . .
C C18 0.3646(6) 0.5675(3) 0.88655(19) 0.0423(9) Uani d . . . 1 . .
H H18 0.454406 0.525267 0.877559 0.051 Uiso calc U . R 1 . .
C C19 0.4434(6) 0.6502(3) 0.9233(2) 0.0492(10) Uani d . . . 1 . .
H H19A 0.519993 0.678817 0.895948 0.074 Uiso calc U . R 1 . .
H H19B 0.502487 0.63104 0.965516 0.074 Uiso calc U . R 1 . .
H H19C 0.357668 0.693306 0.931705 0.074 Uiso calc U . R 1 . .
C C20 0.2545(6) 0.5190(3) 0.9317(2) 0.0475(10) Uani d . . . 1 . .
H H20A 0.16452 0.5589 0.940788 0.071 Uiso calc U . R 1 . .
H H20B 0.319061 0.502804 0.973529 0.071 Uiso calc U . R 1 . .
H H20C 0.209515 0.464255 0.909667 0.071 Uiso calc U . R 1 . .
C C21 0.2913(6) 0.5895(3) 0.62936(19) 0.0420(9) Uani d . . . 1 . .
H H21 0.382578 0.544583 0.633378 0.05 Uiso calc U . R 1 . .
C C22 0.1469(6) 0.5509(3) 0.5820(2) 0.0469(10) Uani d . . . 1 . .
H H22A 0.106726 0.495536 0.600927 0.07 Uiso calc U . R 1 . .
H H22B 0.184618 0.537513 0.538842 0.07 Uiso calc U . R 1 . .
H H22C 0.058143 0.595291 0.576188 0.07 Uiso calc U . R 1 . .
C C23 0.3521(6) 0.6764(3) 0.5990(2) 0.0464(10) Uani d . . . 1 . .
H H23A 0.262243 0.720079 0.592959 0.07 Uiso calc U . R 1 . .
H H23B 0.39004 0.662765 0.555972 0.07 Uiso calc U . R 1 . .
H H23C 0.442654 0.701684 0.628734 0.07 Uiso calc U . R 1 . .
C C24 0.7672(6) 0.7390(3) 0.5561(2) 0.0466(10) Uani d . . . 1 . .
H H24A 0.684077 0.787535 0.551998 0.056 Uiso calc U . R 1 . .
H H24B 0.747824 0.70022 0.594207 0.056 Uiso calc U . R 1 . .
C C25 0.7587(6) 0.6837(3) 0.4924(2) 0.0475(10) Uani d . . . 1 . .
H H25A 0.64875 0.68814 0.467204 0.057 Uiso calc U . R 1 . .
H H25B 0.783702 0.619595 0.502247 0.057 Uiso calc U . R 1 . .
C C26 0.8896(6) 0.7263(3) 0.4537(2) 0.0507(11) Uani d . . . 1 . .
H H26A 0.97361 0.681497 0.444664 0.061 Uiso calc U . R 1 . .
H H26B 0.839729 0.751771 0.411062 0.061 Uiso calc U . R 1 . .
C C27 0.9642(6) 0.8009(3) 0.4999(2) 0.0476(10) Uani d . . . 1 . .
H H27A 1.083942 0.804943 0.498041 0.057 Uiso calc U . R 1 . .
H H27B 0.914268 0.859919 0.487116 0.057 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.236(5) ?
O2 C1 . 1.248(5) ?
O3 C27 . 1.429(5) ?
O3 C24 . 1.435(6) ?
N1 C2 . 1.282(5) ?
N1 C12 . 1.476(5) ?
N1 C5 . 1.544(5) ?
C1 C2 . 1.516(5) ?
C2 C3 . 1.505(6) ?
C3 C4 . 1.546(6) ?
C3 C10 . 1.549(6) ?
C3 C8 . 1.554(6) ?
C4 C5 . 1.564(6) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.507(5) ?
C5 C7 . 1.518(5) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.524(6) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.529(6) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.399(5) ?
C12 C13 . 1.419(6) ?
C13 C14 . 1.392(6) ?
C13 C21 . 1.522(5) ?
C14 C15 . 1.397(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.379(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.393(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.529(6) ?
C18 C20 . 1.536(6) ?
C18 C19 . 1.541(6) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C23 . 1.536(6) ?
C21 C22 . 1.553(6) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.526(6) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.536(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.535(6) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C27 O3 C24 . . 105.0(3) ?
C2 N1 C12 . . 124.0(3) ?
C2 N1 C5 . . 114.8(3) ?
C12 N1 C5 . . 121.2(3) ?
O1 C1 O2 . . 131.9(4) ?
O1 C1 C2 . . 112.9(4) ?
O2 C1 C2 . . 115.2(3) ?
N1 C2 C3 . . 113.2(4) ?
N1 C2 C1 . . 123.4(4) ?
C3 C2 C1 . . 123.5(4) ?
C2 C3 C4 . . 103.2(4) ?
C2 C3 C10 . . 111.4(3) ?
C4 C3 C10 . . 113.7(3) ?
C2 C3 C8 . . 110.1(3) ?
C4 C3 C8 . . 112.5(3) ?
C10 C3 C8 . . 106.1(4) ?
C3 C4 C5 . . 108.5(3) ?
C3 C4 H4A . . 110.0 ?
C5 C4 H4A . . 110.0 ?
C3 C4 H4B . . 110.0 ?
C5 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
C6 C5 C7 . . 109.6(4) ?
C6 C5 N1 . . 111.3(3) ?
C7 C5 N1 . . 110.0(3) ?
C6 C5 C4 . . 112.6(3) ?
C7 C5 C4 . . 112.8(3) ?
N1 C5 C4 . . 100.2(3) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 116.6(4) ?
C9 C8 H8A . . 108.2 ?
C3 C8 H8A . . 108.2 ?
C9 C8 H8B . . 108.2 ?
C3 C8 H8B . . 108.2 ?
H8A C8 H8B . . 107.3 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 117.0(4) ?
C11 C10 H10A . . 108.0 ?
C3 C10 H10A . . 108.0 ?
C11 C10 H10B . . 108.0 ?
C3 C10 H10B . . 108.0 ?
H10A C10 H10B . . 107.3 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 121.8(4) ?
C17 C12 N1 . . 119.3(3) ?
C13 C12 N1 . . 118.9(3) ?
C14 C13 C12 . . 117.5(4) ?
C14 C13 C21 . . 117.4(4) ?
C12 C13 C21 . . 125.0(4) ?
C13 C14 C15 . . 121.2(4) ?
C13 C14 H14 . . 119.4 ?
C15 C14 H14 . . 119.4 ?
C16 C15 C14 . . 119.8(4) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 121.5(4) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C16 C17 C12 . . 118.1(4) ?
C16 C17 C18 . . 117.1(4) ?
C12 C17 C18 . . 124.8(4) ?
C17 C18 C20 . . 113.6(4) ?
C17 C18 C19 . . 110.0(3) ?
C20 C18 C19 . . 109.2(3) ?
C17 C18 H18 . . 108.0 ?
C20 C18 H18 . . 108.0 ?
C19 C18 H18 . . 108.0 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C23 . . 110.8(3) ?
C13 C21 C22 . . 111.4(4) ?
C23 C21 C22 . . 108.7(3) ?
C13 C21 H21 . . 108.6 ?
C23 C21 H21 . . 108.6 ?
C22 C21 H21 . . 108.6 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 C25 . . 105.6(4) ?
O3 C24 H24A . . 110.6 ?
C25 C24 H24A . . 110.6 ?
O3 C24 H24B . . 110.6 ?
C25 C24 H24B . . 110.6 ?
H24A C24 H24B . . 108.7 ?
C24 C25 C26 . . 104.0(4) ?
C24 C25 H25A . . 110.9 ?
C26 C25 H25A . . 110.9 ?
C24 C25 H25B . . 110.9 ?
C26 C25 H25B . . 110.9 ?
H25A C25 H25B . . 109.0 ?
C27 C26 C25 . . 103.8(3) ?
C27 C26 H26A . . 111.0 ?
C25 C26 H26A . . 111.0 ?
C27 C26 H26B . . 111.0 ?
C25 C26 H26B . . 111.0 ?
H26A C26 H26B . . 109.0 ?
O3 C27 C26 . . 105.9(4) ?
O3 C27 H27A . . 110.6 ?
C26 C27 H27A . . 110.6 ?
O3 C27 H27B . . 110.6 ?
C26 C27 H27B . . 110.6 ?
H27A C27 H27B . . 108.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12 N1 C2 C3 . . . . 179.1(3) ?
C5 N1 C2 C3 . . . . -0.6(5) ?
C12 N1 C2 C1 . . . . -1.9(6) ?
C5 N1 C2 C1 . . . . 178.5(3) ?
O1 C1 C2 N1 . . . . -95.4(5) ?
O2 C1 C2 N1 . . . . 86.5(5) ?
O1 C1 C2 C3 . . . . 83.5(5) ?
O2 C1 C2 C3 . . . . -94.6(5) ?
N1 C2 C3 C4 . . . . -1.3(4) ?
C1 C2 C3 C4 . . . . 179.7(3) ?
N1 C2 C3 C10 . . . . 121.1(4) ?
C1 C2 C3 C10 . . . . -58.0(5) ?
N1 C2 C3 C8 . . . . -121.5(4) ?
C1 C2 C3 C8 . . . . 59.4(5) ?
C2 C3 C4 C5 . . . . 2.5(4) ?
C10 C3 C4 C5 . . . . -118.3(4) ?
C8 C3 C4 C5 . . . . 121.1(4) ?
C2 N1 C5 C6 . . . . 121.3(4) ?
C12 N1 C5 C6 . . . . -58.3(5) ?
C2 N1 C5 C7 . . . . -117.0(4) ?
C12 N1 C5 C7 . . . . 63.4(4) ?
C2 N1 C5 C4 . . . . 2.1(4) ?
C12 N1 C5 C4 . . . . -177.6(3) ?
C3 C4 C5 C6 . . . . -121.0(4) ?
C3 C4 C5 C7 . . . . 114.3(4) ?
C3 C4 C5 N1 . . . . -2.7(4) ?
C2 C3 C8 C9 . . . . 52.3(5) ?
C4 C3 C8 C9 . . . . -62.2(5) ?
C10 C3 C8 C9 . . . . 172.9(3) ?
C2 C3 C10 C11 . . . . -59.1(5) ?
C4 C3 C10 C11 . . . . 57.0(5) ?
C8 C3 C10 C11 . . . . -178.9(4) ?
C2 N1 C12 C17 . . . . -91.0(5) ?
C5 N1 C12 C17 . . . . 88.6(4) ?
C2 N1 C12 C13 . . . . 89.1(5) ?
C5 N1 C12 C13 . . . . -91.3(4) ?
C17 C12 C13 C14 . . . . -3.1(6) ?
N1 C12 C13 C14 . . . . 176.8(4) ?
C17 C12 C13 C21 . . . . 174.3(4) ?
N1 C12 C13 C21 . . . . -5.8(6) ?
C12 C13 C14 C15 . . . . -0.1(6) ?
C21 C13 C14 C15 . . . . -177.7(4) ?
C13 C14 C15 C16 . . . . 2.3(7) ?
C14 C15 C16 C17 . . . . -1.4(6) ?
C15 C16 C17 C12 . . . . -1.7(6) ?
C15 C16 C17 C18 . . . . 175.9(4) ?
C13 C12 C17 C16 . . . . 4.0(6) ?
N1 C12 C17 C16 . . . . -176.0(3) ?
C13 C12 C17 C18 . . . . -173.4(4) ?
N1 C12 C17 C18 . . . . 6.7(6) ?
C16 C17 C18 C20 . . . . 59.7(5) ?
C12 C17 C18 C20 . . . . -122.9(4) ?
C16 C17 C18 C19 . . . . -62.9(5) ?
C12 C17 C18 C19 . . . . 114.4(5) ?
C14 C13 C21 C23 . . . . 62.3(5) ?
C12 C13 C21 C23 . . . . -115.0(4) ?
C14 C13 C21 C22 . . . . -58.9(5) ?
C12 C13 C21 C22 . . . . 123.8(4) ?
C27 O3 C24 C25 . . . . 39.3(4) ?
O3 C24 C25 C26 . . . . -24.3(5) ?
C24 C25 C26 C27 . . . . 1.4(5) ?
C24 O3 C27 C26 . . . . -38.4(5) ?
C25 C26 C27 O3 . . . . 22.0(5) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1991609'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H190.67 K4 N4 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1989.78
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   32.4579(6)
_cell_length_b                   32.4579(6)
_cell_length_c                   32.4579(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34194.9(19)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    4399
_cell_measurement_theta_min      3.3353
_cell_measurement_theta_max      68.0053
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.071
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13040

_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus I\mS'
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            43247
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_full        68.28
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             5244
_reflns_number_gt                4431
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1655
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         5244
_refine_ls_number_parameters     352
_refine_ls_number_restraints     10
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²+1.0262P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.78110(3) 0.83760(3) 0.55446(3) 0.0351(3) Uani d . . . 1.0 . .
O O1 0.79761(12) 0.83176(12) 0.46192(12) 0.0398(9) Uani d . . . 1.0 . .
O O2 0.83606(15) 0.80114(16) 0.51006(13) 0.0586(13) Uani d . . . 1.0 . .
O O3 0.82432(15) 0.81124(16) 0.61975(14) 0.0604(13) Uani d . . . 1.0 . .
N N1 0.87840(13) 0.75603(14) 0.44878(14) 0.0344(9) Uani d . . . 1.0 . .
C C1 0.82583(16) 0.80666(16) 0.47285(16) 0.0344(11) Uani d . . . 1.0 . .
C C2 0.84656(15) 0.78328(16) 0.44090(16) 0.0319(10) Uani d . . . 1.0 . .
C C3 0.83761(18) 0.78467(18) 0.39541(17) 0.0387(12) Uani d . . . 1.0 . .
C C4 0.86287(17) 0.74827(19) 0.37839(17) 0.0410(13) Uani d . . . 1.0 . .
H H4A 0.844695 0.724317 0.373277 0.049 Uiso calc U . R 1.0 . .
H H4B 0.876209 0.756087 0.352103 0.049 Uiso calc U . R 1.0 . .
C C5 0.89559(15) 0.73733(16) 0.41068(16) 0.0332(11) Uani d . . . 1.0 . .
C C6 0.90047(19) 0.69058(18) 0.41409(19) 0.0437(13) Uani d . . . 1.0 . .
H H6A 0.919154 0.684046 0.436887 0.066 Uiso calc U . R 1.0 . .
H H6B 0.911857 0.679744 0.388316 0.066 Uiso calc U . R 1.0 . .
H H6C 0.873508 0.678004 0.419256 0.066 Uiso calc U . R 1.0 . .
C C7 0.93818(17) 0.75477(18) 0.39995(17) 0.0384(12) Uani d . . . 1.0 . .
H H7A 0.936067 0.784586 0.395692 0.058 Uiso calc U . R 1.0 . .
H H7B 0.94834 0.741695 0.374701 0.058 Uiso calc U . R 1.0 . .
H H7C 0.957351 0.749171 0.422595 0.058 Uiso calc U . R 1.0 . .
C C8 0.8553(2) 0.8274(2) 0.3784(2) 0.0520(15) Uani d . . . 1.0 . .
H H8A 0.840834 0.850266 0.392564 0.062 Uiso calc U . R 1.0 . .
H H8B 0.884841 0.829322 0.385587 0.062 Uiso calc U . R 1.0 . .
C C9 0.8506(2) 0.8330(3) 0.3324(2) 0.0647(19) Uani d . . . 1.0 . .
H H9A 0.867094 0.812209 0.318008 0.097 Uiso calc U . R 1.0 . .
H H9B 0.860223 0.860585 0.324608 0.097 Uiso calc U . R 1.0 . .
H H9C 0.821589 0.829953 0.324745 0.097 Uiso calc U . R 1.0 . .
C C10 0.7923(2) 0.7810(2) 0.3845(2) 0.0534(16) Uani d . . . 1.0 . .
H H10A 0.778882 0.807877 0.389746 0.064 Uiso calc U . R 1.0 . .
H H10B 0.789959 0.775209 0.354679 0.064 Uiso calc U . R 1.0 . .
C C11 0.7693(2) 0.7487(2) 0.4073(3) 0.0608(17) Uani d . . . 1.0 . .
H H11A 0.741395 0.74634 0.39605 0.091 Uiso calc U . R 1.0 . .
H H11B 0.767731 0.7562 0.436549 0.091 Uiso calc U . R 1.0 . .
H H11C 0.783583 0.722258 0.404492 0.091 Uiso calc U . R 1.0 . .
C C12 0.89744(15) 0.74861(17) 0.48809(16) 0.0342(11) Uani d . . . 1.0 . .
C C13 0.88461(16) 0.71462(18) 0.51119(17) 0.0367(11) Uani d . . . 1.0 . .
C C14 0.90590(17) 0.70538(19) 0.54740(17) 0.0417(13) Uani d . . . 1.0 . .
H H14 0.898225 0.681815 0.562973 0.05 Uiso calc U . R 1.0 . .
C C15 0.93787(17) 0.72983(19) 0.56098(18) 0.0421(13) Uani d . . . 1.0 . .
H H15 0.952338 0.722831 0.585441 0.05 Uiso calc U . R 1.0 . .
C C16 0.94872(17) 0.76425(18) 0.53909(19) 0.0435(13) Uani d . . . 1.0 . .
H H16 0.970417 0.781263 0.54891 0.052 Uiso calc U . R 1.0 . .
C C17 0.92856(17) 0.77477(17) 0.50272(17) 0.0370(11) Uani d . . . 1.0 . .
C C18 0.9393(2) 0.81603(17) 0.48272(18) 0.0432(13) Uani d . . . 1.0 . .
H H18 0.923791 0.818189 0.456193 0.052 Uiso calc U . R 1.0 . .
C C19 0.9250(3) 0.8513(2) 0.5112(2) 0.0570(17) Uani d . . . 1.0 . .
H H19A 0.895313 0.84892 0.516083 0.086 Uiso calc U . R 1.0 . .
H H19B 0.930929 0.877873 0.498077 0.086 Uiso calc U . R 1.0 . .
H H19C 0.939711 0.849615 0.537515 0.086 Uiso calc U . R 1.0 . .
C C20 0.9854(2) 0.8208(2) 0.4733(2) 0.0548(16) Uani d . . . 1.0 . .
H H20A 1.001005 0.820589 0.49911 0.082 Uiso calc U . R 1.0 . .
H H20B 0.990048 0.846896 0.458875 0.082 Uiso calc U . R 1.0 . .
H H20C 0.994479 0.797885 0.455833 0.082 Uiso calc U . R 1.0 . .
C C21 0.84656(17) 0.6894(2) 0.49996(18) 0.0422(12) Uani d . . . 1.0 . .
H H21 0.838815 0.696344 0.470968 0.051 Uiso calc U . R 1.0 . .
C C22 0.81066(17) 0.7021(2) 0.5280(2) 0.0520(15) Uani d . . . 1.0 . .
H H22A 0.817005 0.694518 0.556533 0.078 Uiso calc U . R 1.0 . .
H H22B 0.785497 0.687896 0.519192 0.078 Uiso calc U . R 1.0 . .
H H22C 0.806544 0.731933 0.526175 0.078 Uiso calc U . R 1.0 . .
C C23 0.8534(2) 0.6429(2) 0.5022(2) 0.0509(15) Uani d . . . 1.0 . .
H H23A 0.877932 0.63558 0.486238 0.076 Uiso calc U . R 1.0 . .
H H23B 0.829345 0.628636 0.490934 0.076 Uiso calc U . R 1.0 . .
H H23C 0.857364 0.634749 0.53104 0.076 Uiso calc U . R 1.0 . .
C C27 0.8259(2) 0.8160(3) 0.6630(2) 0.0606(18) Uani d . . . 1.0 . .
H H27A 0.798784 0.809295 0.675178 0.073 Uiso calc U P R 0.64(3) A 1
H H27B 0.832729 0.844892 0.670002 0.073 Uiso calc U P R 0.64(3) A 1
H H27C 0.798011 0.815627 0.675277 0.073 Uiso calc U P R 0.36(3) A 2
H H27D 0.840072 0.841849 0.670838 0.073 Uiso calc U P R 0.36(3) A 2
C C28 0.961(2) 1.0438(12) 0.5338(11) 0.077(3) Uani d . P D 0.3333 B -1
H H28A 0.980029 1.067054 0.532933 0.115 Uiso calc U P R 0.3333 B -1
H H28B 0.963252 1.029648 0.560324 0.115 Uiso calc U P R 0.3333 B -1
H H28C 0.932535 1.054048 0.530457 0.115 Uiso calc U P R 0.3333 B -1
C C29 0.9708(7) 1.0139(8) 0.4990(8) 0.077(3) Uani d . P D 0.3333 B -1
H H29A 0.966536 1.027937 0.472268 0.092 Uiso calc U P R 0.3333 B -1
H H29B 0.951386 0.990345 0.500288 0.092 Uiso calc U P R 0.3333 B -1
C C30 1.0148(6) 0.9974(16) 0.5008(13) 0.077(3) Uani d . P D 0.3333 B -1
H H30A 1.033881 1.02039 0.507102 0.092 Uiso calc U P R 0.3333 B -1
H H30B 1.017024 0.976936 0.523256 0.092 Uiso calc U P R 0.3333 B -1
C C31 1.0275(13) 0.9777(8) 0.4608(7) 0.077(3) Uani d . P D 0.3333 B -1
H H31A 1.053152 0.99197 0.452633 0.092 Uiso calc U P R 0.3333 B -1
H H31B 1.006319 0.986317 0.440608 0.092 Uiso calc U P R 0.3333 B -1
C C32 1.0353(8) 0.9324(7) 0.4516(10) 0.077(3) Uani d . P D 0.3333 B -1
H H32A 1.038711 0.917289 0.477856 0.092 Uiso calc U P R 0.3333 B -1
H H32B 1.011065 0.920786 0.437175 0.092 Uiso calc U P R 0.3333 B -1
C C33 1.073(3) 0.926(3) 0.425(4) 0.077(3) Uani d . P D 0.3333 B -1
H H33A 1.074772 0.947589 0.404115 0.115 Uiso calc U P R 0.3333 B -1
H H33B 1.071893 0.898967 0.411772 0.115 Uiso calc U P R 0.3333 B -1
H H33C 1.098024 0.927266 0.442551 0.115 Uiso calc U P R 0.3333 B -1
C C24 0.8537(4) 0.7807(4) 0.6066(3) 0.045(4) Uani d . P . 0.64(3) A 1
H H24A 0.867157 0.789154 0.580524 0.053 Uiso calc U P R 0.64(3) A 1
H H24B 0.840106 0.753725 0.602307 0.053 Uiso calc U P R 0.64(3) A 1
C C25 0.8837(7) 0.7783(7) 0.6399(9) 0.051(4) Uani d . P . 0.64(3) A 1
H H25A 0.905748 0.799015 0.636092 0.062 Uiso calc U P R 0.64(3) A 1
H H25B 0.896309 0.75057 0.641114 0.062 Uiso calc U P R 0.64(3) A 1
C C26 0.8585(9) 0.7874(8) 0.6799(9) 0.042(4) Uani d . P . 0.64(3) A 1
H H26A 0.846319 0.761946 0.691545 0.05 Uiso calc U P R 0.64(3) A 1
H H26B 0.875659 0.801036 0.701136 0.05 Uiso calc U P R 0.64(3) A 1
C C24A 0.8694(7) 0.8027(11) 0.6102(7) 0.064(8) Uani d . P . 0.36(3) A 2
H H24C 0.887716 0.825573 0.618641 0.077 Uiso calc U P R 0.36(3) A 2
H H24D 0.87407 0.795754 0.580887 0.077 Uiso calc U P R 0.36(3) A 2
C C25A 0.873(2) 0.763(2) 0.6398(17) 0.12(2) Uani d . P . 0.36(3) A 2
H H25C 0.859908 0.738976 0.627425 0.144 Uiso calc U P R 0.36(3) A 2
H H25D 0.902399 0.757008 0.645844 0.144 Uiso calc U P R 0.36(3) A 2
C C26A 0.852(2) 0.776(2) 0.676(2) 0.072(15) Uani d . P . 0.36(3) A 2
H H26C 0.871797 0.783507 0.698185 0.087 Uiso calc U P R 0.36(3) A 2
H H26D 0.833538 0.754335 0.686221 0.087 Uiso calc U P R 0.36(3) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O2 . 2.581(5) ?
K1 O1 27_645 2.616(4) ?
K1 O1 24_664 2.636(4) ?
K1 O3 . 2.682(5) ?
K1 O1 . 3.057(4) ?
K1 C1 . 3.183(5) ?
K1 C1 24_664 3.504(5) ?
K1 K1 24_664 3.7658(19) ?
K1 K1 46_465 3.7658(19) ?
K1 K1 27_645 4.071(2) ?
O1 C1 . 1.276(6) ?
O2 C1 . 1.265(7) ?
O3 C27 . 1.412(8) ?
O3 C24 . 1.441(10) ?
O3 C24A . 1.52(2) ?
N1 C2 . 1.384(6) ?
N1 C12 . 1.438(6) ?
N1 C5 . 1.486(6) ?
C1 C2 . 1.451(7) ?
C2 C3 . 1.505(7) ?
C3 C10 . 1.518(8) ?
C3 C4 . 1.541(7) ?
C3 C8 . 1.599(9) ?
C4 C5 . 1.534(7) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.530(8) ?
C5 C7 . 1.534(7) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.512(9) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.484(11) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.397(8) ?
C12 C17 . 1.402(8) ?
C13 C14 . 1.396(8) ?
C13 C21 . 1.526(8) ?
C14 C15 . 1.379(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.370(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.392(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.528(8) ?
C18 C20 . 1.534(9) ?
C18 C19 . 1.544(8) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C23 . 1.525(9) ?
C21 C22 . 1.535(8) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C27 C26 . 1.51(3) ?
C27 C26A . 1.60(8) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C27 H27C . 0.99 ?
C27 H27D . 0.99 ?
C28 C29 . 1.53(2) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.53(2) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.50(2) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.52(2) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.52(3) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C24 C25 . 1.46(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.56(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C24A C25A . 1.60(7) ?
C24A H24C . 0.99 ?
C24A H24D . 0.99 ?
C25A C26A . 1.43(9) ?
C25A H25C . 0.99 ?
C25A H25D . 0.99 ?
C26A H26C . 0.99 ?
C26A H26D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 K1 O1 . 27_645 121.89(14) ?
O2 K1 O1 . 24_664 110.41(15) ?
O1 K1 O1 27_645 24_664 97.97(13) ?
O2 K1 O3 . . 86.18(15) ?
O1 K1 O3 27_645 . 130.42(15) ?
O1 K1 O3 24_664 . 109.78(15) ?
O2 K1 O1 . . 45.71(12) ?
O1 K1 O1 27_645 . 88.11(12) ?
O1 K1 O1 24_664 . 87.91(11) ?
O3 K1 O1 . . 131.68(13) ?
O2 K1 C1 . . 22.38(13) ?
O1 K1 C1 27_645 . 104.68(13) ?
O1 K1 C1 24_664 . 101.76(13) ?
O3 K1 C1 . . 108.56(14) ?
O1 K1 C1 . . 23.49(12) ?
O2 K1 C1 . 24_664 125.80(16) ?
O1 K1 C1 27_645 24_664 94.33(12) ?
O1 K1 C1 24_664 24_664 17.72(12) ?
O3 K1 C1 . 24_664 100.09(14) ?
O1 K1 C1 . 24_664 105.16(11) ?
C1 K1 C1 . 24_664 119.37(12) ?
O2 K1 K1 . 24_664 133.86(10) ?
O1 K1 K1 27_645 24_664 44.41(9) ?
O1 K1 K1 24_664 24_664 53.58(9) ?
O3 K1 K1 . 24_664 138.64(11) ?
O1 K1 K1 . 24_664 88.36(7) ?
C1 K1 K1 . 24_664 111.85(10) ?
C1 K1 K1 24_664 24_664 51.79(9) ?
O2 K1 K1 . 46_465 75.21(12) ?
O1 K1 K1 27_645 46_465 95.36(9) ?
O1 K1 K1 24_664 46_465 43.98(9) ?
O3 K1 K1 . 46_465 133.09(13) ?
O1 K1 K1 . 46_465 43.95(7) ?
C1 K1 K1 . 46_465 59.86(10) ?
C1 K1 K1 24_664 46_465 61.43(9) ?
K1 K1 K1 24_664 46_465 65.44(3) ?
O2 K1 K1 . 27_645 81.83(10) ?
O1 K1 K1 27_645 27_645 48.65(9) ?
O1 K1 K1 24_664 27_645 88.24(9) ?
O3 K1 K1 . 27_645 161.03(12) ?
O1 K1 K1 . 27_645 39.98(8) ?
C1 K1 K1 . 27_645 60.23(10) ?
C1 K1 K1 24_664 27_645 98.85(8) ?
K1 K1 K1 24_664 27_645 57.280(16) ?
K1 K1 K1 46_465 27_645 57.279(16) ?
C1 O1 K1 . 27_645 143.5(4) ?
C1 O1 K1 . 46_465 123.3(3) ?
K1 O1 K1 27_645 46_465 91.60(12) ?
C1 O1 K1 . . 83.8(3) ?
K1 O1 K1 27_645 . 91.38(11) ?
K1 O1 K1 46_465 . 82.46(11) ?
C1 O2 K1 . . 106.7(3) ?
C27 O3 C24 . . 110.3(6) ?
C27 O3 C24A . . 100.8(11) ?
C27 O3 K1 . . 140.3(4) ?
C24 O3 K1 . . 109.3(5) ?
C24A O3 K1 . . 113.6(8) ?
C2 N1 C12 . . 126.3(4) ?
C2 N1 C5 . . 112.8(4) ?
C12 N1 C5 . . 120.6(4) ?
O2 C1 O1 . . 123.0(5) ?
O2 C1 C2 . . 119.1(5) ?
O1 C1 C2 . . 117.9(5) ?
N1 C2 C1 . . 123.3(5) ?
N1 C2 C3 . . 110.2(4) ?
C1 C2 C3 . . 126.6(5) ?
C2 C3 C10 . . 114.4(5) ?
C2 C3 C4 . . 103.1(4) ?
C10 C3 C4 . . 111.8(5) ?
C2 C3 C8 . . 107.2(5) ?
C10 C3 C8 . . 109.6(5) ?
C4 C3 C8 . . 110.5(5) ?
C5 C4 C3 . . 107.5(4) ?
C5 C4 H4A . . 110.2 ?
C3 C4 H4A . . 110.2 ?
C5 C4 H4B . . 110.2 ?
C3 C4 H4B . . 110.2 ?
H4A C4 H4B . . 108.5 ?
N1 C5 C6 . . 112.6(4) ?
N1 C5 C7 . . 112.1(4) ?
C6 C5 C7 . . 106.8(4) ?
N1 C5 C4 . . 102.4(4) ?
C6 C5 C4 . . 110.5(5) ?
C7 C5 C4 . . 112.5(5) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 114.2(6) ?
C9 C8 H8A . . 108.7 ?
C3 C8 H8A . . 108.7 ?
C9 C8 H8B . . 108.7 ?
C3 C8 H8B . . 108.7 ?
H8A C8 H8B . . 107.6 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 115.3(6) ?
C11 C10 H10A . . 108.5 ?
C3 C10 H10A . . 108.5 ?
C11 C10 H10B . . 108.5 ?
C3 C10 H10B . . 108.5 ?
H10A C10 H10B . . 107.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C17 . . 120.8(5) ?
C13 C12 N1 . . 118.7(5) ?
C17 C12 N1 . . 120.6(5) ?
C14 C13 C12 . . 118.3(5) ?
C14 C13 C21 . . 119.1(5) ?
C12 C13 C21 . . 122.5(5) ?
C15 C14 C13 . . 121.2(6) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C16 C15 C14 . . 119.8(5) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 121.3(5) ?
C15 C16 H16 . . 119.4 ?
C17 C16 H16 . . 119.4 ?
C16 C17 C12 . . 118.5(5) ?
C16 C17 C18 . . 117.9(5) ?
C12 C17 C18 . . 123.5(5) ?
C17 C18 C20 . . 113.3(5) ?
C17 C18 C19 . . 109.1(5) ?
C20 C18 C19 . . 109.8(5) ?
C17 C18 H18 . . 108.2 ?
C20 C18 H18 . . 108.2 ?
C19 C18 H18 . . 108.2 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C23 C21 C13 . . 113.6(5) ?
C23 C21 C22 . . 110.3(5) ?
C13 C21 C22 . . 109.2(5) ?
C23 C21 H21 . . 107.8 ?
C13 C21 H21 . . 107.8 ?
C22 C21 H21 . . 107.8 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C27 C26 . . 108.6(12) ?
O3 C27 C26A . . 101.(2) ?
O3 C27 H27A . . 110.0 ?
C26 C27 H27A . . 110.0 ?
O3 C27 H27B . . 110.0 ?
C26 C27 H27B . . 110.0 ?
H27A C27 H27B . . 108.3 ?
O3 C27 H27C . . 111.5 ?
C26A C27 H27C . . 111.5 ?
O3 C27 H27D . . 111.5 ?
C26A C27 H27D . . 111.5 ?
H27C C27 H27D . . 109.3 ?
C29 C28 H28A . . 109.5 ?
C29 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C29 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C28 C29 C30 . . 113.(3) ?
C28 C29 H29A . . 108.9 ?
C30 C29 H29A . . 108.9 ?
C28 C29 H29B . . 108.9 ?
C30 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.7 ?
C31 C30 C29 . . 112.(3) ?
C31 C30 H30A . . 109.3 ?
C29 C30 H30A . . 109.3 ?
C31 C30 H30B . . 109.3 ?
C29 C30 H30B . . 109.3 ?
H30A C30 H30B . . 107.9 ?
C30 C31 C32 . . 129.(3) ?
C30 C31 H31A . . 105.1 ?
C32 C31 H31A . . 105.1 ?
C30 C31 H31B . . 105.1 ?
C32 C31 H31B . . 105.1 ?
H31A C31 H31B . . 105.9 ?
C33 C32 C31 . . 112.(4) ?
C33 C32 H32A . . 109.1 ?
C31 C32 H32A . . 109.1 ?
C33 C32 H32B . . 109.1 ?
C31 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.9 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
O3 C24 C25 . . 104.9(12) ?
O3 C24 H24A . . 110.8 ?
C25 C24 H24A . . 110.8 ?
O3 C24 H24B . . 110.8 ?
C25 C24 H24B . . 110.8 ?
H24A C24 H24B . . 108.8 ?
C24 C25 C26 . . 105.0(19) ?
C24 C25 H25A . . 110.7 ?
C26 C25 H25A . . 110.7 ?
C24 C25 H25B . . 110.7 ?
C26 C25 H25B . . 110.7 ?
H25A C25 H25B . . 108.8 ?
C27 C26 C25 . . 100.(2) ?
C27 C26 H26A . . 111.7 ?
C25 C26 H26A . . 111.7 ?
C27 C26 H26B . . 111.7 ?
C25 C26 H26B . . 111.7 ?
H26A C26 H26B . . 109.5 ?
O3 C24A C25A . . 96.(3) ?
O3 C24A H24C . . 112.6 ?
C25A C24A H24C . . 112.6 ?
O3 C24A H24D . . 112.6 ?
C25A C24A H24D . . 112.6 ?
H24C C24A H24D . . 110.1 ?
C26A C25A C24A . . 103.(5) ?
C26A C25A H25C . . 111.2 ?
C24A C25A H25C . . 111.2 ?
C26A C25A H25D . . 111.2 ?
C24A C25A H25D . . 111.2 ?
H25C C25A H25D . . 109.1 ?
C25A C26A C27 . . 106.(5) ?
C25A C26A H26C . . 110.6 ?
C27 C26A H26C . . 110.6 ?
C25A C26A H26D . . 110.6 ?
C27 C26A H26D . . 110.6 ?
H26C C26A H26D . . 108.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
K1 O2 C1 O1 . . . . 10.8(7) ?
K1 O2 C1 C2 . . . . -168.6(4) ?
K1 O1 C1 O2 27_645 . . . -92.7(7) ?
K1 O1 C1 O2 46_465 . . . 68.0(7) ?
K1 O1 C1 O2 . . . . -8.7(6) ?
K1 O1 C1 C2 27_645 . . . 86.6(7) ?
K1 O1 C1 C2 46_465 . . . -112.7(4) ?
K1 O1 C1 C2 . . . . 170.6(4) ?
C12 N1 C2 C1 . . . . -4.3(8) ?
C5 N1 C2 C1 . . . . -177.5(5) ?
C12 N1 C2 C3 . . . . 175.4(5) ?
C5 N1 C2 C3 . . . . 2.1(6) ?
O2 C1 C2 N1 . . . . -2.6(8) ?
O1 C1 C2 N1 . . . . 178.1(5) ?
O2 C1 C2 C3 . . . . 177.8(6) ?
O1 C1 C2 C3 . . . . -1.5(8) ?
N1 C2 C3 C10 . . . . 132.2(5) ?
C1 C2 C3 C10 . . . . -48.2(8) ?
N1 C2 C3 C4 . . . . 10.6(6) ?
C1 C2 C3 C4 . . . . -169.8(5) ?
N1 C2 C3 C8 . . . . -106.1(5) ?
C1 C2 C3 C8 . . . . 73.6(7) ?
C2 C3 C4 C5 . . . . -18.9(6) ?
C10 C3 C4 C5 . . . . -142.3(5) ?
C8 C3 C4 C5 . . . . 95.3(5) ?
C2 N1 C5 C6 . . . . -132.5(5) ?
C12 N1 C5 C6 . . . . 53.8(6) ?
C2 N1 C5 C7 . . . . 107.0(5) ?
C12 N1 C5 C7 . . . . -66.7(6) ?
C2 N1 C5 C4 . . . . -13.9(6) ?
C12 N1 C5 C4 . . . . 172.4(5) ?
C3 C4 C5 N1 . . . . 19.9(6) ?
C3 C4 C5 C6 . . . . 140.0(5) ?
C3 C4 C5 C7 . . . . -100.6(5) ?
C2 C3 C8 C9 . . . . 177.2(5) ?
C10 C3 C8 C9 . . . . -58.1(7) ?
C4 C3 C8 C9 . . . . 65.6(7) ?
C2 C3 C10 C11 . . . . -44.3(8) ?
C4 C3 C10 C11 . . . . 72.4(7) ?
C8 C3 C10 C11 . . . . -164.6(6) ?
C2 N1 C12 C13 . . . . 97.9(7) ?
C5 N1 C12 C13 . . . . -89.4(6) ?
C2 N1 C12 C17 . . . . -82.8(7) ?
C5 N1 C12 C17 . . . . 90.0(6) ?
C17 C12 C13 C14 . . . . -5.4(8) ?
N1 C12 C13 C14 . . . . 174.0(5) ?
C17 C12 C13 C21 . . . . 170.1(5) ?
N1 C12 C13 C21 . . . . -10.5(8) ?
C12 C13 C14 C15 . . . . 2.2(8) ?
C21 C13 C14 C15 . . . . -173.4(5) ?
C13 C14 C15 C16 . . . . 1.1(9) ?
C14 C15 C16 C17 . . . . -1.2(9) ?
C15 C16 C17 C12 . . . . -1.9(8) ?
C15 C16 C17 C18 . . . . 173.5(5) ?
C13 C12 C17 C16 . . . . 5.2(8) ?
N1 C12 C17 C16 . . . . -174.1(5) ?
C13 C12 C17 C18 . . . . -169.8(5) ?
N1 C12 C17 C18 . . . . 10.8(8) ?
C16 C17 C18 C20 . . . . 56.4(7) ?
C12 C17 C18 C20 . . . . -128.5(6) ?
C16 C17 C18 C19 . . . . -66.2(7) ?
C12 C17 C18 C19 . . . . 108.9(6) ?
C14 C13 C21 C23 . . . . -49.5(7) ?
C12 C13 C21 C23 . . . . 135.1(6) ?
C14 C13 C21 C22 . . . . 74.2(7) ?
C12 C13 C21 C22 . . . . -101.3(6) ?
C24 O3 C27 C26 . . . . 0.6(14) ?
K1 O3 C27 C26 . . . . 175.8(9) ?
C24A O3 C27 C26A . . . . -48.(3) ?
K1 O3 C27 C26A . . . . 161.(2) ?
C28 C29 C30 C31 . . . . -164.(4) ?
C29 C30 C31 C32 . . . . -110.(5) ?
C30 C31 C32 C33 . . . . -137.(7) ?
C27 O3 C24 C25 . . . . -21.1(16) ?
K1 O3 C24 C25 . . . . 162.1(11) ?
O3 C24 C25 C26 . . . . 32.3(18) ?
O3 C27 C26 C25 . . . . 18.4(14) ?
C24 C25 C26 C27 . . . . -30.8(16) ?
C27 O3 C24A C25A . . . . 57.(3) ?
K1 O3 C24A C25A . . . . -143.(3) ?
O3 C24A C25A C26A . . . . -43.(5) ?
C24A C25A C26A C27 . . . . 16.(5) ?
O3 C27 C26A C25A . . . . 20.(4) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1991607'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H94 Li2 N2 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         945.23

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
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                   16.8366(18)
_cell_length_b                   13.6239(15)
_cell_length_c                   24.398(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.454(2)
_cell_angle_gamma                90
_cell_volume                     5594.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.5271
_cell_measurement_theta_max      30.4849
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.489
_exptl_crystal_size_min          0.418
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072

_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            31936
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             7529
_reflns_number_gt                6210
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1131
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         7529
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+4.0187P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.42561(11) 0.37410(14) 0.27384(7) 0.0213(4) Uani d . . . 1 . .
O O1 0.47839(4) 0.30884(6) 0.33221(3) 0.02170(16) Uani d . . . 1 . .
O O2 0.59934(4) 0.32849(6) 0.29669(3) 0.02234(16) Uani d . . . 1 . .
O O3 0.32223(5) 0.40978(7) 0.30477(3) 0.02681(18) Uani d . . . 1 . .
O O4 0.5 0.49109(8) 0.25 0.0253(2) Uani d T P S 1 . .
N N1 0.54958(5) 0.18770(7) 0.41667(3) 0.01756(17) Uani d . . . 1 . .
C C1 0.55310(6) 0.29431(7) 0.33277(4) 0.01676(19) Uani d . . . 1 . .
C C2 0.59017(6) 0.23675(7) 0.37657(4) 0.01580(18) Uani d . . . 1 . .
C C3 0.67924(6) 0.23309(8) 0.38822(4) 0.01711(19) Uani d . . . 1 . .
C C4 0.68416(6) 0.17879(8) 0.44386(4) 0.0212(2) Uani d . . . 1 . .
H H4A 0.728171 0.130598 0.444054 0.025 Uiso calc U . R 1 . .
H H4B 0.694078 0.226183 0.474024 0.025 Uiso calc U . R 1 . .
C C5 0.60467(6) 0.12618(8) 0.45157(4) 0.0212(2) Uani d . . . 1 . .
C C6 0.58213(7) 0.12559(11) 0.51166(5) 0.0318(3) Uani d . . . 1 . .
H H6A 0.584612 0.192621 0.526174 0.048 Uiso calc U . R 1 . .
H H6B 0.619236 0.083717 0.53259 0.048 Uiso calc U . R 1 . .
H H6C 0.528027 0.100049 0.514863 0.048 Uiso calc U . R 1 . .
C C7 0.60708(7) 0.02011(9) 0.43077(5) 0.0307(3) Uani d . . . 1 . .
H H7A 0.554843 -0.01033 0.434926 0.046 Uiso calc U . R 1 . .
H H7B 0.647061 -0.016926 0.452088 0.046 Uiso calc U . R 1 . .
H H7C 0.620889 0.019755 0.391989 0.046 Uiso calc U . R 1 . .
C C8 0.72239(6) 0.17615(9) 0.34281(5) 0.0237(2) Uani d . . . 1 . .
H H8A 0.69999 0.10904 0.340609 0.028 Uiso calc U . R 1 . .
H H8B 0.710752 0.208767 0.307241 0.028 Uiso calc U . R 1 . .
C C9 0.81292(7) 0.16810(11) 0.35075(6) 0.0361(3) Uani d . . . 1 . .
H H9A 0.834208 0.125153 0.322443 0.054 Uiso calc U . R 1 . .
H H9B 0.825553 0.140574 0.387042 0.054 Uiso calc U . R 1 . .
H H9C 0.836778 0.233449 0.347832 0.054 Uiso calc U . R 1 . .
C C10 0.71554(6) 0.33716(8) 0.39416(4) 0.0220(2) Uani d . . . 1 . .
H H10A 0.769554 0.331125 0.410817 0.026 Uiso calc U . R 1 . .
H H10B 0.721028 0.365589 0.357102 0.026 Uiso calc U . R 1 . .
C C11 0.66767(7) 0.40829(9) 0.42869(5) 0.0307(3) Uani d . . . 1 . .
H H11A 0.615041 0.418022 0.411466 0.046 Uiso calc U . R 1 . .
H H11B 0.69546 0.471389 0.431219 0.046 Uiso calc U . R 1 . .
H H11C 0.661779 0.381082 0.465551 0.046 Uiso calc U . R 1 . .
C C12 0.46500(6) 0.17517(7) 0.42111(4) 0.01615(19) Uani d . . . 1 . .
C C13 0.42250(6) 0.10602(7) 0.38882(4) 0.01686(19) Uani d . . . 1 . .
C C14 0.34314(6) 0.08731(8) 0.40126(4) 0.0194(2) Uani d . . . 1 . .
H H14 0.313941 0.040446 0.38012 0.023 Uiso calc U . R 1 . .
C C15 0.30618(6) 0.13551(8) 0.44366(5) 0.0221(2) Uani d . . . 1 . .
H H15 0.253264 0.119153 0.452732 0.026 Uiso calc U . R 1 . .
C C16 0.34703(6) 0.20768(8) 0.47269(4) 0.0215(2) Uani d . . . 1 . .
H H16 0.320929 0.242626 0.500711 0.026 Uiso calc U . R 1 . .
C C17 0.42583(6) 0.23001(8) 0.46151(4) 0.01853(19) Uani d . . . 1 . .
C C18 0.46308(7) 0.31972(8) 0.48910(4) 0.0235(2) Uani d . . . 1 . .
H H18 0.521355 0.319119 0.482125 0.028 Uiso calc U . R 1 . .
C C19 0.42674(8) 0.41204(9) 0.46176(5) 0.0317(3) Uani d . . . 1 . .
H H19A 0.438974 0.412382 0.422707 0.048 Uiso calc U . R 1 . .
H H19B 0.44917 0.470859 0.479337 0.048 Uiso calc U . R 1 . .
H H19C 0.368994 0.411515 0.465885 0.048 Uiso calc U . R 1 . .
C C20 0.45197(8) 0.32299(10) 0.55140(5) 0.0306(3) Uani d . . . 1 . .
H H20A 0.395581 0.332285 0.55898 0.046 Uiso calc U . R 1 . .
H H20B 0.482766 0.377617 0.567148 0.046 Uiso calc U . R 1 . .
H H20C 0.47046 0.261151 0.567793 0.046 Uiso calc U . R 1 . .
C C21 0.45572(6) 0.05643(8) 0.33833(4) 0.0190(2) Uani d . . . 1 . .
H H21 0.512962 0.074947 0.335662 0.023 Uiso calc U . R 1 . .
C C22 0.41088(7) 0.09468(9) 0.28684(4) 0.0247(2) Uani d . . . 1 . .
H H22A 0.354008 0.081077 0.289906 0.037 Uiso calc U . R 1 . .
H H22B 0.43098 0.061687 0.254299 0.037 Uiso calc U . R 1 . .
H H22C 0.419112 0.165624 0.283536 0.037 Uiso calc U . R 1 . .
C C23 0.44998(7) -0.05611(9) 0.34012(5) 0.0254(2) Uani d . . . 1 . .
H H23A 0.478551 -0.080627 0.372832 0.038 Uiso calc U . R 1 . .
H H23B 0.473689 -0.083781 0.307262 0.038 Uiso calc U . R 1 . .
H H23C 0.394048 -0.075669 0.341412 0.038 Uiso calc U . R 1 . .
C C24 0.29287(7) 0.35111(12) 0.34878(5) 0.0356(3) Uani d . . . 1 . .
H H24A 0.273246 0.393139 0.378638 0.043 Uiso calc U . R 1 . .
H H24B 0.335002 0.30739 0.363861 0.043 Uiso calc U . R 1 . .
C C25 0.22568(9) 0.29195(14) 0.32282(7) 0.0497(4) Uani d . . . 1 . .
H H25A 0.187722 0.269764 0.350567 0.06 Uiso calc U . R 1 . .
H H25B 0.245965 0.234204 0.302901 0.06 Uiso calc U . R 1 . .
C C26 0.18771(9) 0.36631(13) 0.28360(7) 0.0473(4) Uani d . . . 1 . .
H H26A 0.163298 0.33326 0.251202 0.057 Uiso calc U . R 1 . .
H H26B 0.14655 0.405241 0.302051 0.057 Uiso calc U . R 1 . .
C C27 0.25663(7) 0.43080(10) 0.26724(5) 0.0316(3) Uani d . . . 1 . .
H H27A 0.27163 0.416279 0.229118 0.038 Uiso calc U . R 1 . .
H H27B 0.241665 0.500928 0.26956 0.038 Uiso calc U . R 1 . .
C C28 0.52371(8) 0.55242(10) 0.29614(6) 0.0355(3) Uani d . . . 1 . .
H H28A 0.57563 0.530844 0.311824 0.043 Uiso calc U . R 1 . .
H H28B 0.483709 0.549381 0.325142 0.043 Uiso calc U . R 1 . .
C C29 0.52949(13) 0.65439(11) 0.27370(7) 0.0589(5) Uani d . . . 1 . .
H H29A 0.583812 0.668272 0.261162 0.071 Uiso calc U . R 1 . .
H H29B 0.515115 0.703706 0.301548 0.071 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O2 2_655 1.8672(19) ?
Li1 O1 . 1.882(2) ?
Li1 O3 . 1.975(2) ?
Li1 O4 . 2.118(2) ?
Li1 C1 . 2.775(2) ?
Li1 Li1 2_655 2.788(4) ?
O1 C1 . 1.2732(12) ?
O2 C1 . 1.2778(12) ?
O3 C24 . 1.4362(16) ?
O3 C27 . 1.4454(13) ?
O4 C28 . 1.4499(13) ?
O4 C28 2_655 1.4499(13) ?
N1 C2 . 1.3802(12) ?
N1 C12 . 1.4411(12) ?
N1 C5 . 1.4992(13) ?
C1 C2 . 1.4533(13) ?
C2 C3 . 1.5202(13) ?
C3 C4 . 1.5462(14) ?
C3 C8 . 1.5486(15) ?
C3 C10 . 1.5494(14) ?
C4 C5 . 1.5339(14) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5236(16) ?
C5 C7 . 1.5326(17) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.5356(16) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.5275(17) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.4111(13) ?
C12 C17 . 1.4135(14) ?
C13 C14 . 1.4011(13) ?
C13 C21 . 1.5238(14) ?
C14 C15 . 1.3860(15) ?
C14 H14 . 0.95 ?
C15 C16 . 1.3844(15) ?
C15 H15 . 0.95 ?
C16 C17 . 1.3948(14) ?
C16 H16 . 0.95 ?
C17 C18 . 1.5227(14) ?
C18 C20 . 1.5368(16) ?
C18 C19 . 1.5429(17) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C23 . 1.5369(16) ?
C21 C22 . 1.5400(15) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.515(2) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.523(2) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.517(2) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.497(2) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C29 2_655 1.505(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Li1 O1 2_655 . 129.11(11) ?
O2 Li1 O3 2_655 . 104.72(9) ?
O1 Li1 O3 . . 103.34(9) ?
O2 Li1 O4 2_655 . 96.79(8) ?
O1 Li1 O4 . . 106.99(9) ?
O3 Li1 O4 . . 116.92(9) ?
O2 Li1 C1 2_655 . 120.01(9) ?
O1 Li1 C1 . . 22.92(4) ?
O3 Li1 C1 . . 125.17(9) ?
O4 Li1 C1 . . 88.97(7) ?
O2 Li1 Li1 2_655 2_655 78.41(9) ?
O1 Li1 Li1 . 2_655 84.48(8) ?
O3 Li1 Li1 . 2_655 165.68(6) ?
O4 Li1 Li1 . 2_655 48.82(5) ?
C1 Li1 Li1 . 2_655 61.64(6) ?
C1 O1 Li1 . . 121.93(9) ?
C1 O2 Li1 . 2_655 129.01(9) ?
C24 O3 C27 . . 108.17(9) ?
C24 O3 Li1 . . 118.16(9) ?
C27 O3 Li1 . . 118.25(9) ?
C28 O4 C28 . 2_655 109.61(13) ?
C28 O4 Li1 . . 111.94(8) ?
C28 O4 Li1 2_655 . 119.60(8) ?
C28 O4 Li1 . 2_655 119.60(8) ?
C28 O4 Li1 2_655 2_655 111.94(8) ?
Li1 O4 Li1 . 2_655 82.36(11) ?
C2 N1 C12 . . 128.21(8) ?
C2 N1 C5 . . 111.29(8) ?
C12 N1 C5 . . 119.30(8) ?
O1 C1 O2 . . 123.71(9) ?
O1 C1 C2 . . 119.84(9) ?
O2 C1 C2 . . 116.45(9) ?
N1 C2 C1 . . 124.85(9) ?
N1 C2 C3 . . 110.81(8) ?
C1 C2 C3 . . 123.95(8) ?
C2 C3 C4 . . 102.16(8) ?
C2 C3 C8 . . 111.16(8) ?
C4 C3 C8 . . 111.90(9) ?
C2 C3 C10 . . 111.86(8) ?
C4 C3 C10 . . 110.10(8) ?
C8 C3 C10 . . 109.52(8) ?
C5 C4 C3 . . 107.68(8) ?
C5 C4 H4A . . 110.2 ?
C3 C4 H4A . . 110.2 ?
C5 C4 H4B . . 110.2 ?
C3 C4 H4B . . 110.2 ?
H4A C4 H4B . . 108.5 ?
N1 C5 C6 . . 112.57(9) ?
N1 C5 C7 . . 111.12(9) ?
C6 C5 C7 . . 108.85(10) ?
N1 C5 C4 . . 101.43(8) ?
C6 C5 C4 . . 111.10(9) ?
C7 C5 C4 . . 111.68(10) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 115.32(10) ?
C9 C8 H8A . . 108.4 ?
C3 C8 H8A . . 108.4 ?
C9 C8 H8B . . 108.4 ?
C3 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.5 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 114.81(9) ?
C11 C10 H10A . . 108.6 ?
C3 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
C3 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C17 . . 120.21(9) ?
C13 C12 N1 . . 121.69(9) ?
C17 C12 N1 . . 117.97(9) ?
C14 C13 C12 . . 118.26(9) ?
C14 C13 C21 . . 117.78(9) ?
C12 C13 C21 . . 123.77(9) ?
C15 C14 C13 . . 121.61(9) ?
C15 C14 H14 . . 119.2 ?
C13 C14 H14 . . 119.2 ?
C16 C15 C14 . . 119.45(9) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C15 C16 C17 . . 121.17(10) ?
C15 C16 H16 . . 119.4 ?
C17 C16 H16 . . 119.4 ?
C16 C17 C12 . . 118.94(9) ?
C16 C17 C18 . . 118.15(9) ?
C12 C17 C18 . . 122.57(9) ?
C17 C18 C20 . . 113.66(9) ?
C17 C18 C19 . . 107.99(9) ?
C20 C18 C19 . . 110.30(10) ?
C17 C18 H18 . . 108.2 ?
C20 C18 H18 . . 108.2 ?
C19 C18 H18 . . 108.2 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C23 . . 113.25(9) ?
C13 C21 C22 . . 109.09(9) ?
C23 C21 C22 . . 109.33(9) ?
C13 C21 H21 . . 108.4 ?
C23 C21 H21 . . 108.4 ?
C22 C21 H21 . . 108.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 C25 . . 104.55(10) ?
O3 C24 H24A . . 110.8 ?
C25 C24 H24A . . 110.8 ?
O3 C24 H24B . . 110.8 ?
C25 C24 H24B . . 110.8 ?
H24A C24 H24B . . 108.9 ?
C24 C25 C26 . . 101.88(13) ?
C24 C25 H25A . . 111.4 ?
C26 C25 H25A . . 111.4 ?
C24 C25 H25B . . 111.4 ?
C26 C25 H25B . . 111.4 ?
H25A C25 H25B . . 109.3 ?
C27 C26 C25 . . 103.83(11) ?
C27 C26 H26A . . 111.0 ?
C25 C26 H26A . . 111.0 ?
C27 C26 H26B . . 111.0 ?
C25 C26 H26B . . 111.0 ?
H26A C26 H26B . . 109.0 ?
O3 C27 C26 . . 107.21(10) ?
O3 C27 H27A . . 110.3 ?
C26 C27 H27A . . 110.3 ?
O3 C27 H27B . . 110.3 ?
C26 C27 H27B . . 110.3 ?
H27A C27 H27B . . 108.5 ?
O4 C28 C29 . . 105.66(11) ?
O4 C28 H28A . . 110.6 ?
C29 C28 H28A . . 110.6 ?
O4 C28 H28B . . 110.6 ?
C29 C28 H28B . . 110.6 ?
H28A C28 H28B . . 108.7 ?
C28 C29 C29 . 2_655 103.49(11) ?
C28 C29 H29A . . 111.1 ?
C29 C29 H29A 2_655 . 111.1 ?
C28 C29 H29B . . 111.1 ?
C29 C29 H29B 2_655 . 111.1 ?
H29A C29 H29B . . 109.0 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Li1 O1 C1 2_655 . . . 74.48(16) ?
O3 Li1 O1 C1 . . . . -163.56(9) ?
O4 Li1 O1 C1 . . . . -39.57(13) ?
Li1 Li1 O1 C1 2_655 . . . 4.28(9) ?
Li1 O1 C1 O2 . . . . 5.53(16) ?
Li1 O1 C1 C2 . . . . -175.08(10) ?
Li1 O2 C1 O1 2_655 . . . -19.28(17) ?
Li1 O2 C1 C2 2_655 . . . 161.31(10) ?
C12 N1 C2 C1 . . . . 6.22(16) ?
C5 N1 C2 C1 . . . . 173.44(9) ?
C12 N1 C2 C3 . . . . 179.24(9) ?
C5 N1 C2 C3 . . . . -13.54(12) ?
O1 C1 C2 N1 . . . . 5.84(15) ?
O2 C1 C2 N1 . . . . -174.73(9) ?
O1 C1 C2 C3 . . . . -166.29(9) ?
O2 C1 C2 C3 . . . . 13.14(14) ?
N1 C2 C3 C4 . . . . -3.20(11) ?
C1 C2 C3 C4 . . . . 169.90(9) ?
N1 C2 C3 C8 . . . . 116.30(10) ?
C1 C2 C3 C8 . . . . -70.60(12) ?
N1 C2 C3 C10 . . . . -120.92(9) ?
C1 C2 C3 C10 . . . . 52.18(13) ?
C2 C3 C4 C5 . . . . 18.10(11) ?
C8 C3 C4 C5 . . . . -100.89(10) ?
C10 C3 C4 C5 . . . . 137.07(9) ?
C2 N1 C5 C6 . . . . 142.79(10) ?
C12 N1 C5 C6 . . . . -48.70(13) ?
C2 N1 C5 C7 . . . . -94.83(10) ?
C12 N1 C5 C7 . . . . 73.67(12) ?
C2 N1 C5 C4 . . . . 24.00(11) ?
C12 N1 C5 C4 . . . . -167.50(9) ?
C3 C4 C5 N1 . . . . -25.22(11) ?
C3 C4 C5 C6 . . . . -145.07(10) ?
C3 C4 C5 C7 . . . . 93.20(10) ?
C2 C3 C8 C9 . . . . -179.95(10) ?
C4 C3 C8 C9 . . . . -66.44(12) ?
C10 C3 C8 C9 . . . . 55.93(12) ?
C2 C3 C10 C11 . . . . 44.01(12) ?
C4 C3 C10 C11 . . . . -68.84(12) ?
C8 C3 C10 C11 . . . . 167.72(9) ?
C2 N1 C12 C13 . . . . 77.54(14) ?
C5 N1 C12 C13 . . . . -88.79(12) ?
C2 N1 C12 C17 . . . . -106.46(12) ?
C5 N1 C12 C17 . . . . 87.22(12) ?
C17 C12 C13 C14 . . . . -5.62(14) ?
N1 C12 C13 C14 . . . . 170.30(9) ?
C17 C12 C13 C21 . . . . 169.29(9) ?
N1 C12 C13 C21 . . . . -14.80(15) ?
C12 C13 C14 C15 . . . . 0.64(15) ?
C21 C13 C14 C15 . . . . -174.57(10) ?
C13 C14 C15 C16 . . . . 3.49(17) ?
C14 C15 C16 C17 . . . . -2.65(17) ?
C15 C16 C17 C12 . . . . -2.27(16) ?
C15 C16 C17 C18 . . . . 171.26(10) ?
C13 C12 C17 C16 . . . . 6.44(15) ?
N1 C12 C17 C16 . . . . -169.63(9) ?
C13 C12 C17 C18 . . . . -166.79(9) ?
N1 C12 C17 C18 . . . . 17.14(14) ?
C16 C17 C18 C20 . . . . 50.23(14) ?
C12 C17 C18 C20 . . . . -136.49(11) ?
C16 C17 C18 C19 . . . . -72.49(12) ?
C12 C17 C18 C19 . . . . 100.79(12) ?
C14 C13 C21 C23 . . . . -57.85(12) ?
C12 C13 C21 C23 . . . . 127.22(11) ?
C14 C13 C21 C22 . . . . 64.14(12) ?
C12 C13 C21 C22 . . . . -110.78(11) ?
C27 O3 C24 C25 . . . . 30.98(14) ?
Li1 O3 C24 C25 . . . . -106.81(12) ?
O3 C24 C25 C26 . . . . -38.18(16) ?
C24 C25 C26 C27 . . . . 30.88(16) ?
C24 O3 C27 C26 . . . . -10.85(14) ?
Li1 O3 C27 C26 . . . . 126.90(12) ?
C25 C26 C27 O3 . . . . -13.39(16) ?
C28 O4 C28 C29 2_655 . . . -11.07(9) ?
Li1 O4 C28 C29 . . . . -146.21(12) ?
Li1 O4 C28 C29 2_655 . . . 120.12(13) ?
O4 C28 C29 C29 . . . 2_655 28.5(2) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1991612'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H224 N6 Na12 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         2507.16

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2060(5)
_cell_length_b                   29.7416(9)
_cell_length_c                   30.0188(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.473(2)
_cell_angle_gamma                90
_cell_volume                     14127.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6917
_cell_measurement_theta_min      2.9716
_cell_measurement_theta_max      67.8321
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5432

_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus I\mS'
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            107931
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_full        68.36
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             25912
_reflns_number_gt                15555
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1959
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         25912
_refine_ls_number_parameters     1617
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+6.0957P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.43933(8) 0.39340(5) 0.64897(5) 0.0266(3) Uani d . . . 1 . .
Na Na2 0.33906(10) 0.49952(5) 0.62023(5) 0.0321(3) Uani d . . . 1 . .
Na Na3 0.37863(8) 0.45001(5) 0.71871(5) 0.0257(3) Uani d . . . 1 . .
Na Na4 0.43404(10) 0.55807(5) 0.74966(5) 0.0313(3) Uani d . . . 1 . .
Na Na5 0.55392(9) 0.45999(5) 0.77370(5) 0.0265(3) Uani d . . . 1 . .
Na Na6 0.61478(8) 0.39499(5) 0.71122(5) 0.0259(3) Uani d . . . 1 . .
Na Na7 0.51084(9) 0.38021(5) 0.82902(5) 0.0292(3) Uani d . . . 1 . .
Na Na8 0.75933(9) 0.30921(6) 0.73235(5) 0.0314(3) Uani d . . . 1 . .
Na Na9 0.67211(9) 0.29790(5) 0.85820(5) 0.0299(3) Uani d . . . 1 . .
Na Na10 0.55989(8) 0.31752(5) 0.75785(5) 0.0264(3) Uani d . . . 1 . .
Na Na11 0.38517(9) 0.31257(5) 0.69835(5) 0.0272(3) Uani d . . . 1 . .
Na Na12 0.32974(9) 0.36944(5) 0.76724(5) 0.0285(3) Uani d . . . 1 . .
O O1 0.31314(15) 0.37910(9) 0.69145(8) 0.0266(5) Uani d . . . 1 . .
O O2 0.31683(14) 0.43045(9) 0.63657(8) 0.0243(5) Uani d . . . 1 . .
O O3 0.43122(15) 0.51149(8) 0.68944(8) 0.0232(5) Uani d . . . 1 . .
O O4 0.51842(14) 0.45013(8) 0.69482(8) 0.0222(5) Uani d . . . 1 . .
O O5 0.45439(17) 0.49936(9) 0.79536(9) 0.0316(6) Uani d . . . 1 . .
O O6 0.40792(16) 0.42750(9) 0.79687(8) 0.0286(6) Uani d . . . 1 . .
O O7 0.62071(14) 0.39489(9) 0.78985(8) 0.0241(5) Uani d . . . 1 . .
O O8 0.69708(15) 0.33026(9) 0.79032(8) 0.0247(5) Uani d . . . 1 . .
O O9 0.53597(15) 0.30660(9) 0.83390(8) 0.0258(5) Uani d . . . 1 . .
O O10 0.42393(15) 0.31130(9) 0.77440(8) 0.0276(6) Uani d . . . 1 . .
O O11 0.64959(16) 0.33195(10) 0.68092(9) 0.0328(6) Uani d . . . 1 . .
O O12 0.50849(15) 0.33034(9) 0.67921(8) 0.0263(5) Uani d . . . 1 . .
N N1 0.15351(18) 0.40358(10) 0.58414(10) 0.0233(6) Uani d . . . 1 . .
N N2 0.50729(18) 0.55514(10) 0.62749(9) 0.0224(6) Uani d . . . 1 . .
N N3 0.3821(2) 0.52548(11) 0.86947(10) 0.0297(7) Uani d . . . 1 . .
N N4 0.82552(18) 0.35844(11) 0.86141(10) 0.0240(6) Uani d . . . 1 . .
N N5 0.44586(18) 0.25145(11) 0.88530(10) 0.0276(7) Uani d . . . 1 . .
N N6 0.63185(19) 0.27659(11) 0.60236(10) 0.0279(7) Uani d . . . 1 . .
C C1 0.2720(2) 0.39829(12) 0.65153(12) 0.0230(7) Uani d . . . 1 . .
C C2 0.1916(2) 0.38751(13) 0.62961(12) 0.0228(7) Uani d . . . 1 . .
C C3 0.1320(2) 0.35166(14) 0.64294(13) 0.0299(8) Uani d . . . 1 . .
C C4 0.0619(2) 0.34825(14) 0.59913(13) 0.0283(8) Uani d . . . 1 . .
H H4A 0.047118 0.31634 0.592169 0.034 Uiso calc U . R 1 . .
H H4B 0.010545 0.36421 0.603408 0.034 Uiso calc U . R 1 . .
C C5 0.0948(2) 0.36961(14) 0.55978(13) 0.0286(8) Uani d . . . 1 . .
C C6 0.1396(3) 0.33332(15) 0.53676(15) 0.0388(10) Uani d . . . 1 . .
H H6A 0.15347 0.345728 0.50903 0.058 Uiso calc U . R 1 . .
H H6B 0.102113 0.307343 0.528789 0.058 Uiso calc U . R 1 . .
H H6C 0.191632 0.323881 0.557852 0.058 Uiso calc U . R 1 . .
C C7 0.0241(3) 0.39037(15) 0.52412(14) 0.0371(9) Uani d . . . 1 . .
H H7A -0.006952 0.412093 0.538787 0.056 Uiso calc U . R 1 . .
H H7B -0.014527 0.366684 0.509585 0.056 Uiso calc U . R 1 . .
H H7C 0.048213 0.405711 0.500987 0.056 Uiso calc U . R 1 . .
C C8 0.1762(3) 0.30717(15) 0.65593(16) 0.0394(10) Uani d . . . 1 . .
H H8A 0.222064 0.312146 0.683172 0.047 Uiso calc U . R 1 . .
H H8B 0.203055 0.297785 0.630761 0.047 Uiso calc U . R 1 . .
C C9 0.1208(3) 0.26785(17) 0.6663(2) 0.0549(14) Uani d . . . 1 . .
H H9A 0.073834 0.263006 0.640153 0.082 Uiso calc U . R 1 . .
H H9B 0.098465 0.275165 0.693308 0.082 Uiso calc U . R 1 . .
H H9C 0.155092 0.240463 0.67218 0.082 Uiso calc U . R 1 . .
C C10 0.0875(3) 0.36906(16) 0.68114(15) 0.0397(10) Uani d . . . 1 . .
H H10A 0.056347 0.396915 0.669944 0.048 Uiso calc U . R 1 . .
H H10B 0.045062 0.346382 0.685306 0.048 Uiso calc U . R 1 . .
C C11 0.1429(3) 0.37885(18) 0.72711(15) 0.0440(11) Uani d . . . 1 . .
H H11A 0.185024 0.40154 0.723881 0.066 Uiso calc U . R 1 . .
H H11C 0.171569 0.351211 0.739786 0.066 Uiso calc U . R 1 . .
H H11B 0.1081 0.390173 0.747639 0.066 Uiso calc U . R 1 . .
C C12 0.1595(2) 0.44815(13) 0.56785(11) 0.0235(7) Uani d . . . 1 . .
C C13 0.2123(2) 0.45698(13) 0.53716(12) 0.0279(8) Uani d . . . 1 . .
C C14 0.2187(3) 0.50114(15) 0.52152(13) 0.0364(9) Uani d . . . 1 . .
H H14 0.254692 0.507153 0.50109 0.044 Uiso calc U . R 1 . .
C C15 0.1735(3) 0.53604(15) 0.53535(15) 0.0403(10) Uani d . . . 1 . .
H H15 0.179488 0.565858 0.525152 0.048 Uiso calc U . R 1 . .
C C16 0.1199(3) 0.52705(15) 0.56397(15) 0.0384(10) Uani d . . . 1 . .
H H16 0.087948 0.550901 0.57283 0.046 Uiso calc U . R 1 . .
C C17 0.1112(2) 0.48356(14) 0.58047(13) 0.0293(8) Uani d . . . 1 . .
C C18 0.0491(2) 0.47582(15) 0.61032(13) 0.0326(9) Uani d . . . 1 . .
H H18 0.040868 0.442602 0.612162 0.039 Uiso calc U . R 1 . .
C C19 -0.0381(3) 0.49679(18) 0.59114(17) 0.0474(12) Uani d . . . 1 . .
H H19A -0.03287 0.529613 0.590822 0.071 Uiso calc U . R 1 . .
H H19B -0.077258 0.488218 0.610396 0.071 Uiso calc U . R 1 . .
H H19C -0.059708 0.485914 0.55999 0.071 Uiso calc U . R 1 . .
C C20 0.0852(3) 0.49273(19) 0.65895(15) 0.0512(13) Uani d . . . 1 . .
H H20A 0.138869 0.477497 0.671314 0.077 Uiso calc U . R 1 . .
H H20B 0.045039 0.486229 0.678288 0.077 Uiso calc U . R 1 . .
H H20C 0.094661 0.525239 0.658304 0.077 Uiso calc U . R 1 . .
C C21 0.2613(2) 0.42011(14) 0.52019(12) 0.0275(8) Uani d . . . 1 . .
H H21 0.252596 0.391761 0.536501 0.033 Uiso calc U . R 1 . .
C C22 0.3562(2) 0.43022(16) 0.53040(13) 0.0367(10) Uani d . . . 1 . .
H H22A 0.366537 0.457158 0.513606 0.055 Uiso calc U . R 1 . .
H H22B 0.386455 0.404644 0.520908 0.055 Uiso calc U . R 1 . .
H H22C 0.376346 0.435325 0.563199 0.055 Uiso calc U . R 1 . .
C C23 0.2280(2) 0.41234(16) 0.46875(12) 0.0354(9) Uani d . . . 1 . .
H H23A 0.167653 0.405024 0.462885 0.053 Uiso calc U . R 1 . .
H H23B 0.258919 0.387382 0.458621 0.053 Uiso calc U . R 1 . .
H H23C 0.236248 0.439667 0.451998 0.053 Uiso calc U . R 1 . .
C C24 0.4949(2) 0.49086(12) 0.67621(11) 0.0219(7) Uani d . . . 1 . .
C C25 0.5337(2) 0.51042(12) 0.64488(12) 0.0215(7) Uani d . . . 1 . .
C C26 0.6016(2) 0.49115(12) 0.62136(12) 0.0227(7) Uani d . . . 1 . .
C C27 0.6156(2) 0.53140(13) 0.59115(12) 0.0253(7) Uani d . . . 1 . .
H H27A 0.667506 0.547884 0.605757 0.03 Uiso calc U . R 1 . .
H H27B 0.6225 0.520483 0.561003 0.03 Uiso calc U . R 1 . .
C C28 0.5386(2) 0.56270(13) 0.58523(12) 0.0247(8) Uani d . . . 1 . .
C C29 0.5638(3) 0.61165(13) 0.57967(13) 0.0320(8) Uani d . . . 1 . .
H H29A 0.51391 0.63095 0.57654 0.048 Uiso calc U . R 1 . .
H H29B 0.587431 0.61444 0.552362 0.048 Uiso calc U . R 1 . .
H H29C 0.606319 0.620884 0.606547 0.048 Uiso calc U . R 1 . .
C C30 0.4696(2) 0.54944(14) 0.54401(12) 0.0292(8) Uani d . . . 1 . .
H H30A 0.447434 0.519684 0.549186 0.044 Uiso calc U . R 1 . .
H H30B 0.493334 0.548597 0.516642 0.044 Uiso calc U . R 1 . .
H H30C 0.423716 0.571562 0.539794 0.044 Uiso calc U . R 1 . .
C C31 0.5669(2) 0.45022(13) 0.59127(12) 0.0262(8) Uani d . . . 1 . .
H H31A 0.547287 0.427566 0.610807 0.031 Uiso calc U . R 1 . .
H H31B 0.516984 0.460152 0.568205 0.031 Uiso calc U . R 1 . .
C C32 0.6283(2) 0.42729(14) 0.56643(13) 0.0325(9) Uani d . . . 1 . .
H H32A 0.64794 0.449096 0.546538 0.049 Uiso calc U . R 1 . .
H H32B 0.59957 0.402386 0.547987 0.049 Uiso calc U . R 1 . .
H H32C 0.6768 0.415659 0.588802 0.049 Uiso calc U . R 1 . .
C C33 0.6838(2) 0.47544(14) 0.65537(12) 0.0266(8) Uani d . . . 1 . .
H H33A 0.682436 0.487283 0.686031 0.032 Uiso calc U . R 1 . .
H H33B 0.682852 0.442216 0.657231 0.032 Uiso calc U . R 1 . .
C C34 0.7675(2) 0.48974(15) 0.64354(14) 0.0349(9) Uani d . . . 1 . .
H H34A 0.765518 0.483427 0.611284 0.052 Uiso calc U . R 1 . .
H H34B 0.814148 0.472917 0.662524 0.052 Uiso calc U . R 1 . .
H H34C 0.776315 0.522012 0.649262 0.052 Uiso calc U . R 1 . .
C C35 0.5066(2) 0.59147(12) 0.65886(12) 0.0255(8) Uani d . . . 1 . .
C C36 0.5758(2) 0.60235(13) 0.69416(12) 0.0293(8) Uani d . . . 1 . .
C C37 0.5671(3) 0.63786(14) 0.72361(14) 0.0353(9) Uani d . . . 1 . .
H H37 0.61288 0.644563 0.748304 0.042 Uiso calc U . R 1 . .
C C38 0.4941(3) 0.66349(15) 0.71803(14) 0.0376(10) Uani d . . . 1 . .
H H38 0.490507 0.687815 0.73803 0.045 Uiso calc U . R 1 . .
C C39 0.4268(3) 0.65294(14) 0.68275(13) 0.0328(9) Uani d . . . 1 . .
H H39 0.376704 0.670497 0.678296 0.039 Uiso calc U . R 1 . .
C C40 0.4312(2) 0.61701(12) 0.65369(12) 0.0268(8) Uani d . . . 1 . .
C C41 0.3521(2) 0.60574(13) 0.61826(13) 0.0304(8) Uani d . . . 1 . .
H H41 0.363918 0.577807 0.602171 0.036 Uiso calc U . R 1 . .
C C42 0.3274(3) 0.64276(15) 0.58209(14) 0.0391(10) Uani d . . . 1 . .
H H42A 0.319211 0.671174 0.597103 0.059 Uiso calc U . R 1 . .
H H42B 0.274758 0.634357 0.560897 0.059 Uiso calc U . R 1 . .
H H42C 0.372434 0.646355 0.565225 0.059 Uiso calc U . R 1 . .
C C43 0.2782(2) 0.59544(14) 0.64147(14) 0.0332(9) Uani d . . . 1 . .
H H43C 0.294272 0.570913 0.66344 0.05 Uiso calc U . R 1 . .
H H43A 0.228532 0.58651 0.618325 0.05 Uiso calc U . R 1 . .
H H43B 0.264909 0.622337 0.657416 0.05 Uiso calc U . R 1 . .
C C44 0.6590(2) 0.57790(13) 0.70200(13) 0.0300(8) Uani d . . . 1 . .
H H44 0.655864 0.555492 0.676854 0.036 Uiso calc U . R 1 . .
C C45 0.6746(3) 0.55197(15) 0.74735(14) 0.0400(10) Uani d . . . 1 . .
H H45A 0.678092 0.573228 0.772634 0.06 Uiso calc U . R 1 . .
H H45B 0.727726 0.535199 0.751255 0.06 Uiso calc U . R 1 . .
H H45C 0.627896 0.530968 0.74706 0.06 Uiso calc U . R 1 . .
C C46 0.7337(3) 0.60957(15) 0.70102(15) 0.0397(10) Uani d . . . 1 . .
H H46A 0.72546 0.624008 0.671037 0.059 Uiso calc U . R 1 . .
H H46B 0.786399 0.59223 0.70676 0.059 Uiso calc U . R 1 . .
H H46C 0.736935 0.632637 0.724647 0.059 Uiso calc U . R 1 . .
C C47 0.4123(2) 0.46949(13) 0.81483(12) 0.0275(8) Uani d . . . 1 . .
C C48 0.3724(2) 0.48119(13) 0.84924(12) 0.0279(8) Uani d . . . 1 . .
C C49 0.3256(2) 0.45022(14) 0.87640(13) 0.0320(9) Uani d . . . 1 . .
C C50 0.2959(3) 0.48366(14) 0.90843(13) 0.0339(9) Uani d . . . 1 . .
H H50A 0.297061 0.469476 0.938395 0.041 Uiso calc U . R 1 . .
H H50B 0.237409 0.493594 0.895278 0.041 Uiso calc U . R 1 . .
C C51 0.3574(3) 0.52438(15) 0.91407(13) 0.0325(9) Uani d . . . 1 . .
C C52 0.3129(3) 0.56810(14) 0.92341(13) 0.0344(9) Uani d . . . 1 . .
H H52A 0.350587 0.593726 0.922632 0.052 Uiso calc U . R 1 . .
H H52B 0.29889 0.566338 0.953525 0.052 Uiso calc U . R 1 . .
H H52C 0.260965 0.572031 0.900005 0.052 Uiso calc U . R 1 . .
C C53 0.4339(3) 0.51608(17) 0.95247(13) 0.0408(10) Uani d . . . 1 . .
H H53A 0.467227 0.491173 0.94415 0.061 Uiso calc U . R 1 . .
H H53B 0.415113 0.508434 0.98044 0.061 Uiso calc U . R 1 . .
H H53C 0.468826 0.543286 0.957581 0.061 Uiso calc U . R 1 . .
C C54 0.3860(3) 0.41253(14) 0.90157(13) 0.0334(9) Uani d . . . 1 . .
H H54A 0.379697 0.385806 0.881454 0.04 Uiso calc U . R 1 . .
H H54B 0.444873 0.423284 0.905186 0.04 Uiso calc U . R 1 . .
C C55 0.3736(3) 0.39739(16) 0.94855(15) 0.0419(10) Uani d . . . 1 . .
H H55A 0.313684 0.390962 0.946817 0.063 Uiso calc U . R 1 . .
H H55B 0.392227 0.42134 0.970878 0.063 Uiso calc U . R 1 . .
H H55C 0.406989 0.370202 0.957954 0.063 Uiso calc U . R 1 . .
C C56 0.2464(3) 0.42764(15) 0.84500(15) 0.0373(10) Uani d . . . 1 . .
H H56A 0.20913 0.451778 0.829278 0.045 Uiso calc U . R 1 . .
H H56B 0.265952 0.410017 0.821268 0.045 Uiso calc U . R 1 . .
C C57 0.1932(3) 0.39648(17) 0.86871(16) 0.0470(11) Uani d . . . 1 . .
H H57A 0.142284 0.387123 0.846691 0.07 Uiso calc U . R 1 . .
H H57B 0.177028 0.412609 0.893975 0.07 Uiso calc U . R 1 . .
H H57C 0.226565 0.369893 0.880538 0.07 Uiso calc U . R 1 . .
C C58 0.3760(2) 0.56513(13) 0.84259(12) 0.0294(8) Uani d . . . 1 . .
C C59 0.4451(3) 0.59478(15) 0.84888(13) 0.0348(9) Uani d . . . 1 . .
C C60 0.4390(3) 0.63465(14) 0.82385(14) 0.0372(9) Uani d . . . 1 . .
H H60 0.48501 0.655157 0.829397 0.045 Uiso calc U . R 1 . .
C C61 0.3673(3) 0.64498(15) 0.79114(15) 0.0412(10) Uani d . . . 1 . .
H H61 0.364226 0.672136 0.774191 0.049 Uiso calc U . R 1 . .
C C62 0.3005(3) 0.61527(15) 0.78354(14) 0.0361(9) Uani d . . . 1 . .
H H62 0.252193 0.621744 0.760244 0.043 Uiso calc U . R 1 . .
C C63 0.3017(3) 0.57577(14) 0.80913(12) 0.0317(9) Uani d . . . 1 . .
C C64 0.2243(3) 0.54595(15) 0.80061(14) 0.0370(10) Uani d . . . 1 . .
H H64 0.230988 0.524402 0.826717 0.044 Uiso calc U . R 1 . .
C C65 0.1428(3) 0.57175(18) 0.79878(18) 0.0518(12) Uani d . . . 1 . .
H H65A 0.148448 0.590503 0.826117 0.078 Uiso calc U . R 1 . .
H H65B 0.096095 0.550484 0.797465 0.078 Uiso calc U . R 1 . .
H H65C 0.131098 0.590899 0.771575 0.078 Uiso calc U . R 1 . .
C C66 0.2190(3) 0.51814(17) 0.75714(15) 0.0473(11) Uani d . . . 1 . .
H H66A 0.215414 0.538347 0.731011 0.071 Uiso calc U . R 1 . .
H H66B 0.168579 0.499 0.752249 0.071 Uiso calc U . R 1 . .
H H66C 0.269474 0.499262 0.760346 0.071 Uiso calc U . R 1 . .
C C67 0.5291(3) 0.58364(15) 0.88123(13) 0.0344(9) Uani d . . . 1 . .
H H67 0.523537 0.553333 0.894694 0.041 Uiso calc U . R 1 . .
C C68 0.6002(3) 0.58107(16) 0.85510(15) 0.0407(10) Uani d . . . 1 . .
H H68A 0.585775 0.55866 0.830715 0.061 Uiso calc U . R 1 . .
H H68B 0.652907 0.572369 0.876031 0.061 Uiso calc U . R 1 . .
H H68C 0.607347 0.610515 0.841789 0.061 Uiso calc U . R 1 . .
C C69 0.5505(3) 0.61730(18) 0.92032(16) 0.0505(12) Uani d . . . 1 . .
H H69A 0.559788 0.647008 0.908175 0.076 Uiso calc U . R 1 . .
H H69B 0.601821 0.607602 0.941832 0.076 Uiso calc U . R 1 . .
H H69C 0.503541 0.618914 0.936088 0.076 Uiso calc U . R 1 . .
C C70 0.6903(2) 0.37060(13) 0.80891(12) 0.0231(7) Uani d . . . 1 . .
C C71 0.7509(2) 0.38584(12) 0.84460(11) 0.0218(7) Uani d . . . 1 . .
C C72 0.7513(2) 0.42873(13) 0.87306(12) 0.0252(8) Uani d . . . 1 . .
C C73 0.8390(2) 0.42536(14) 0.90634(13) 0.0314(8) Uani d . . . 1 . .
H H73A 0.880267 0.445095 0.895875 0.038 Uiso calc U . R 1 . .
H H73B 0.834669 0.434999 0.937311 0.038 Uiso calc U . R 1 . .
C C74 0.8683(2) 0.37581(14) 0.90719(12) 0.0291(8) Uani d . . . 1 . .
C C75 0.9643(3) 0.37345(16) 0.91543(15) 0.0427(11) Uani d . . . 1 . .
H H75A 0.981846 0.342093 0.913594 0.064 Uiso calc U . R 1 . .
H H75B 0.989092 0.38546 0.945765 0.064 Uiso calc U . R 1 . .
H H75C 0.983734 0.391278 0.892218 0.064 Uiso calc U . R 1 . .
C C76 0.8387(3) 0.34881(15) 0.94438(13) 0.0397(10) Uani d . . . 1 . .
H H76A 0.776943 0.346491 0.936832 0.06 Uiso calc U . R 1 . .
H H76B 0.856842 0.364081 0.973799 0.06 Uiso calc U . R 1 . .
H H76C 0.863448 0.318622 0.94626 0.06 Uiso calc U . R 1 . .
C C77 0.6798(3) 0.42666(14) 0.89983(13) 0.0328(9) Uani d . . . 1 . .
H H77A 0.625299 0.424245 0.877482 0.039 Uiso calc U . R 1 . .
H H77B 0.687058 0.398689 0.918152 0.039 Uiso calc U . R 1 . .
C C78 0.6735(3) 0.46612(16) 0.93192(15) 0.0416(10) Uani d . . . 1 . .
H H78A 0.665694 0.494194 0.914416 0.062 Uiso calc U . R 1 . .
H H78B 0.725552 0.467933 0.955594 0.062 Uiso calc U . R 1 . .
H H78C 0.625255 0.461425 0.946219 0.062 Uiso calc U . R 1 . .
C C79 0.7381(2) 0.47281(13) 0.84410(12) 0.0276(8) Uani d . . . 1 . .
H H79A 0.742886 0.465076 0.812674 0.033 Uiso calc U . R 1 . .
H H79B 0.679525 0.483228 0.842404 0.033 Uiso calc U . R 1 . .
C C80 0.7974(3) 0.51237(14) 0.86014(14) 0.0362(9) Uani d . . . 1 . .
H H80A 0.776911 0.539059 0.841945 0.054 Uiso calc U . R 1 . .
H H80B 0.854419 0.504922 0.856361 0.054 Uiso calc U . R 1 . .
H H80C 0.798914 0.518478 0.892382 0.054 Uiso calc U . R 1 . .
C C81 0.8745(2) 0.34355(13) 0.82928(12) 0.0257(8) Uani d . . . 1 . .
C C82 0.8936(2) 0.29710(13) 0.82844(13) 0.0289(8) Uani d . . . 1 . .
C C83 0.9352(2) 0.28073(15) 0.79550(14) 0.0348(9) Uani d . . . 1 . .
H H83 0.948725 0.249647 0.79538 0.042 Uiso calc U . R 1 . .
C C84 0.9571(2) 0.30843(15) 0.76341(14) 0.0348(9) Uani d . . . 1 . .
H H84 0.983634 0.296587 0.74068 0.042 Uiso calc U . R 1 . .
C C85 0.9398(2) 0.35382(14) 0.76464(14) 0.0317(8) Uani d . . . 1 . .
H H85 0.955036 0.373064 0.742468 0.038 Uiso calc U . R 1 . .
C C86 0.9004(2) 0.37234(14) 0.79768(13) 0.0276(8) Uani d . . . 1 . .
C C87 0.8892(2) 0.42290(14) 0.79708(14) 0.0320(9) Uani d . . . 1 . .
H H87 0.863024 0.431356 0.823157 0.038 Uiso calc U . R 1 . .
C C88 0.9739(3) 0.44784(17) 0.80288(19) 0.0496(12) Uani d . . . 1 . .
H H88A 1.013938 0.43573 0.829371 0.074 Uiso calc U . R 1 . .
H H88B 0.965127 0.47995 0.807536 0.074 Uiso calc U . R 1 . .
H H88C 0.996609 0.443743 0.775431 0.074 Uiso calc U . R 1 . .
C C89 0.8294(3) 0.43747(16) 0.75300(14) 0.0410(10) Uani d . . . 1 . .
H H89A 0.852385 0.427993 0.726849 0.061 Uiso calc U . R 1 . .
H H89B 0.823448 0.470263 0.752723 0.061 Uiso calc U . R 1 . .
H H89C 0.77399 0.423514 0.751096 0.061 Uiso calc U . R 1 . .
C C90 0.8673(2) 0.26344(14) 0.86056(14) 0.0325(9) Uani d . . . 1 . .
H H90 0.834327 0.279727 0.88012 0.039 Uiso calc U . R 1 . .
C C91 0.9435(3) 0.24085(17) 0.89186(17) 0.0479(12) Uani d . . . 1 . .
H H91A 0.975564 0.223833 0.873325 0.072 Uiso calc U . R 1 . .
H H91B 0.923681 0.220397 0.91291 0.072 Uiso calc U . R 1 . .
H H91C 0.979966 0.263915 0.90933 0.072 Uiso calc U . R 1 . .
C C92 0.8100(3) 0.22719(15) 0.83338(16) 0.0414(10) Uani d . . . 1 . .
H H92A 0.760779 0.24151 0.813816 0.062 Uiso calc U . R 1 . .
H H92B 0.791088 0.206522 0.854568 0.062 Uiso calc U . R 1 . .
H H92C 0.841625 0.210424 0.814444 0.062 Uiso calc U . R 1 . .
C C93 0.4570(2) 0.29351(12) 0.81622(12) 0.0246(7) Uani d . . . 1 . .
C C94 0.4144(2) 0.26395(13) 0.83769(12) 0.0265(8) Uani d . . . 1 . .
C C95 0.3240(3) 0.24663(15) 0.82162(14) 0.0366(9) Uani d . . . 1 . .
C C96 0.3121(2) 0.21875(15) 0.86266(15) 0.0369(10) Uani d . . . 1 . .
H H96A 0.321217 0.18649 0.857169 0.044 Uiso calc U . R 1 . .
H H96B 0.253838 0.222521 0.867316 0.044 Uiso calc U . R 1 . .
C C97 0.3760(3) 0.23479(17) 0.90504(14) 0.0394(10) Uani d . . . 1 . .
C C98 0.4036(3) 0.1969(2) 0.93889(19) 0.0652(18) Uani d . . . 1 . .
H H98A 0.42307 0.171395 0.923265 0.098 Uiso calc U . R 1 . .
H H98B 0.355801 0.187545 0.951873 0.098 Uiso calc U . R 1 . .
H H98C 0.44978 0.20742 0.963391 0.098 Uiso calc U . R 1 . .
C C99 0.3366(3) 0.2735(2) 0.92776(19) 0.0664(18) Uani d . . . 1 . .
H H99A 0.374975 0.281906 0.956466 0.1 Uiso calc U . R 1 . .
H H99B 0.282448 0.263684 0.933958 0.1 Uiso calc U . R 1 . .
H H99C 0.327331 0.299545 0.907254 0.1 Uiso calc U . R 1 . .
C C100 0.3138(3) 0.2107(2) 0.78140(18) 0.0583(14) Uani d . . . 1 . .
H H10C 0.349968 0.184673 0.793363 0.07 Uiso calc U . R 1 . .
H H10D 0.254592 0.199911 0.775383 0.07 Uiso calc U . R 1 . .
C C101 0.3321(3) 0.2222(2) 0.73793(19) 0.0592(14) Uani d . . . 1 . .
H H10G 0.319246 0.196528 0.717155 0.089 Uiso calc U . R 1 . .
H H10F 0.392046 0.229988 0.742091 0.089 Uiso calc U . R 1 . .
H H10E 0.297457 0.24802 0.724985 0.089 Uiso calc U . R 1 . .
C C102 0.2611(3) 0.28461(18) 0.8102(2) 0.0612(17) Uani d . . . 1 . .
H H10H 0.267935 0.298167 0.781065 0.073 Uiso calc U . R 1 . .
H H10I 0.27648 0.30792 0.834066 0.073 Uiso calc U . R 1 . .
C C103 0.1666(3) 0.2733(2) 0.8056(3) 0.090(3) Uani d . . . 1 . .
H H10J 0.152123 0.246812 0.785969 0.136 Uiso calc U . R 1 . .
H H10K 0.132096 0.298878 0.791978 0.136 Uiso calc U . R 1 . .
H H10L 0.155643 0.266933 0.835788 0.136 Uiso calc U . R 1 . .
C C104 0.5320(2) 0.23909(13) 0.90230(12) 0.0273(8) Uani d . . . 1 . .
C C105 0.5699(2) 0.20390(14) 0.88258(13) 0.0302(8) Uani d . . . 1 . .
C C106 0.6564(2) 0.19600(15) 0.89707(13) 0.0328(9) Uani d . . . 1 . .
H H106 0.682042 0.172734 0.883105 0.039 Uiso calc U . R 1 . .
C C107 0.7058(3) 0.22161(15) 0.93166(13) 0.0351(9) Uani d . . . 1 . .
H H107 0.764968 0.216599 0.940675 0.042 Uiso calc U . R 1 . .
C C108 0.6675(3) 0.25423(15) 0.95250(13) 0.0341(9) Uani d . . . 1 . .
H H108 0.700622 0.270896 0.97695 0.041 Uiso calc U . R 1 . .
C C109 0.5810(2) 0.26368(14) 0.93881(12) 0.0284(8) Uani d . . . 1 . .
C C110 0.5442(3) 0.30084(14) 0.96276(14) 0.0358(9) Uani d . . . 1 . .
H H110 0.48372 0.304567 0.946861 0.043 Uiso calc U . R 1 . .
C C111 0.5886(3) 0.34572(15) 0.95982(18) 0.0494(12) Uani d . . . 1 . .
H H11D 0.647259 0.343779 0.976975 0.074 Uiso calc U . R 1 . .
H H11E 0.559213 0.369536 0.972778 0.074 Uiso calc U . R 1 . .
H H11F 0.587837 0.352625 0.927807 0.074 Uiso calc U . R 1 . .
C C112 0.5460(3) 0.28936(18) 1.01299(16) 0.0515(12) Uani d . . . 1 . .
H H11G 0.517442 0.260562 1.01461 0.077 Uiso calc U . R 1 . .
H H11H 0.517005 0.31303 1.026384 0.077 Uiso calc U . R 1 . .
H H11I 0.604795 0.287183 1.029925 0.077 Uiso calc U . R 1 . .
C C113 0.5203(3) 0.17319(15) 0.84658(14) 0.0371(9) Uani d . . . 1 . .
H H113 0.459185 0.181197 0.842606 0.045 Uiso calc U . R 1 . .
C C114 0.5301(3) 0.12351(16) 0.86089(19) 0.0540(13) Uani d . . . 1 . .
H H11J 0.588201 0.113746 0.861755 0.081 Uiso calc U . R 1 . .
H H11K 0.490804 0.105156 0.83883 0.081 Uiso calc U . R 1 . .
H H11L 0.517641 0.119965 0.891221 0.081 Uiso calc U . R 1 . .
C C115 0.5449(3) 0.18040(19) 0.80050(15) 0.0519(13) Uani d . . . 1 . .
H H11M 0.534951 0.211854 0.791131 0.078 Uiso calc U . R 1 . .
H H11N 0.51058 0.16078 0.777499 0.078 Uiso calc U . R 1 . .
H H11O 0.604817 0.173176 0.803443 0.078 Uiso calc U . R 1 . .
C C116 0.5745(2) 0.31634(13) 0.66036(12) 0.0252(8) Uani d . . . 1 . .
C C117 0.5628(2) 0.28751(13) 0.62437(12) 0.0251(8) Uani d . . . 1 . .
C C118 0.4792(2) 0.27013(14) 0.59535(13) 0.0293(8) Uani d . . . 1 . .
C C119 0.5099(2) 0.24229(14) 0.55863(13) 0.0309(8) Uani d . . . 1 . .
H H11P 0.514291 0.210128 0.567332 0.037 Uiso calc U . R 1 . .
H H11Q 0.46958 0.245168 0.528882 0.037 Uiso calc U . R 1 . .
C C120 0.5970(2) 0.26058(14) 0.55517(12) 0.0296(8) Uani d . . . 1 . .
C C121 0.6502(3) 0.22389(16) 0.53993(14) 0.0408(10) Uani d . . . 1 . .
H H12A 0.705769 0.236065 0.538563 0.061 Uiso calc U . R 1 . .
H H12B 0.621886 0.213022 0.509658 0.061 Uiso calc U . R 1 . .
H H12C 0.657161 0.198936 0.561745 0.061 Uiso calc U . R 1 . .
C C122 0.5863(2) 0.29974(14) 0.52118(12) 0.0320(9) Uani d . . . 1 . .
H H12D 0.556827 0.324554 0.53255 0.048 Uiso calc U . R 1 . .
H H12E 0.55332 0.289713 0.491557 0.048 Uiso calc U . R 1 . .
H H12F 0.642078 0.309991 0.517701 0.048 Uiso calc U . R 1 . .
C C123 0.4200(2) 0.31052(14) 0.57506(14) 0.0330(9) Uani d . . . 1 . .
H H12G 0.382139 0.316813 0.59613 0.04 Uiso calc U . R 1 . .
H H12H 0.456034 0.33741 0.57501 0.04 Uiso calc U . R 1 . .
C C124 0.3652(3) 0.30507(16) 0.52706(14) 0.0394(10) Uani d . . . 1 . .
H H12I 0.40102 0.306079 0.504643 0.059 Uiso calc U . R 1 . .
H H12J 0.32368 0.329498 0.520957 0.059 Uiso calc U . R 1 . .
H H12K 0.335644 0.276127 0.524838 0.059 Uiso calc U . R 1 . .
C C125 0.4316(3) 0.23944(15) 0.62290(15) 0.0412(10) Uani d . . . 1 . .
H H12L 0.468718 0.213641 0.634447 0.049 Uiso calc U . R 1 . .
H H12M 0.42276 0.256535 0.649775 0.049 Uiso calc U . R 1 . .
C C126 0.3459(3) 0.22084(18) 0.59784(19) 0.0563(14) Uani d . . . 1 . .
H H12N 0.352367 0.205733 0.569779 0.084 Uiso calc U . R 1 . .
H H12O 0.305442 0.245614 0.590173 0.084 Uiso calc U . R 1 . .
H H12P 0.325078 0.19929 0.617532 0.084 Uiso calc U . R 1 . .
C C127 0.7119(3) 0.26192(15) 0.62739(13) 0.0338(9) Uani d . . . 1 . .
C C128 0.7846(2) 0.28648(16) 0.62286(15) 0.0393(10) Uani d . . . 1 . .
C C129 0.8646(3) 0.27143(19) 0.64524(18) 0.0543(14) Uani d . . . 1 . .
H H129 0.913434 0.286856 0.640602 0.065 Uiso calc U . R 1 . .
C C130 0.8742(4) 0.2346(2) 0.6739(2) 0.073(2) Uani d . . . 1 . .
H H130 0.928825 0.225194 0.689545 0.087 Uiso calc U . R 1 . .
C C131 0.8034(4) 0.21176(19) 0.67955(19) 0.0654(17) Uani d . . . 1 . .
H H131 0.80983 0.186893 0.699862 0.078 Uiso calc U . R 1 . .
C C132 0.7219(3) 0.22411(16) 0.65615(15) 0.0429(11) Uani d . . . 1 . .
C C133 0.6481(3) 0.19550(16) 0.66219(16) 0.0478(12) Uani d . . . 1 . .
H H133 0.598954 0.203775 0.637209 0.057 Uiso calc U . R 1 . .
C C134 0.6636(4) 0.14488(18) 0.65777(19) 0.0633(15) Uani d . . . 1 . .
H H13A 0.6768 0.138724 0.628 0.095 Uiso calc U . R 1 . .
H H13B 0.612778 0.128189 0.660463 0.095 Uiso calc U . R 1 . .
H H13C 0.71114 0.135435 0.682042 0.095 Uiso calc U . R 1 . .
C C135 0.6231(4) 0.2060(2) 0.70762(17) 0.0677(17) Uani d . . . 1 . .
H H13D 0.671055 0.199784 0.732944 0.102 Uiso calc U . R 1 . .
H H13E 0.575041 0.187131 0.710637 0.102 Uiso calc U . R 1 . .
H H13F 0.6073 0.23775 0.708254 0.102 Uiso calc U . R 1 . .
C C136 0.7798(2) 0.32937(17) 0.59603(15) 0.0403(10) Uani d . . . 1 . .
H H136 0.718656 0.336954 0.585179 0.048 Uiso calc U . R 1 . .
C C137 0.8181(3) 0.3248(2) 0.55357(17) 0.0594(15) Uani d . . . 1 . .
H H13G 0.879386 0.320568 0.563114 0.089 Uiso calc U . R 1 . .
H H13H 0.806306 0.352064 0.534987 0.089 Uiso calc U . R 1 . .
H H13I 0.793078 0.298761 0.53557 0.089 Uiso calc U . R 1 . .
C C138 0.8213(3) 0.36832(17) 0.62626(16) 0.0447(11) Uani d . . . 1 . .
H H13J 0.793132 0.372204 0.651801 0.067 Uiso calc U . R 1 . .
H H13K 0.816001 0.39604 0.608218 0.067 Uiso calc U . R 1 . .
H H13L 0.881221 0.361595 0.638082 0.067 Uiso calc U . R 1 . .
C C139 1.0595(5) 0.5985(3) 0.9155(3) 0.102(3) Uani d . . . 1 . .
H H13M 1.033749 0.60992 0.884987 0.153 Uiso calc U . R 1 . .
H H13N 1.119257 0.607154 0.923295 0.153 Uiso calc U . R 1 . .
H H13O 1.030203 0.611368 0.937833 0.153 Uiso calc U . R 1 . .
C C140 1.0525(4) 0.5496(3) 0.9158(2) 0.086(2) Uani d . . . 1 . .
H H14A 1.075889 0.537352 0.890465 0.103 Uiso calc U . R 1 . .
H H14B 0.991892 0.541466 0.909895 0.103 Uiso calc U . R 1 . .
C C141 1.0963(5) 0.5278(3) 0.9589(2) 0.093(3) Uani d . . . 1 . .
H H14C 1.156502 0.536661 0.964394 0.112 Uiso calc U . R 1 . .
H H14D 1.072986 0.540979 0.983841 0.112 Uiso calc U . R 1 . .
C C142 1.0935(5) 0.4794(3) 0.9634(2) 0.091(2) Uani d . . . 1 . .
H H14E 1.109124 0.466213 0.93609 0.109 Uiso calc U . R 1 . .
H H14F 1.034015 0.470982 0.962242 0.109 Uiso calc U . R 1 . .
C C143 1.1457(7) 0.4574(4) 1.0036(3) 0.163(6) Uani d . . . 1 . .
H H14G 1.131208 0.472423 1.030326 0.196 Uiso calc U . R 1 . .
H H14H 1.204653 0.466063 1.003677 0.196 Uiso calc U . R 1 . .
C C144 1.1486(6) 0.4089(3) 1.0143(3) 0.120(3) Uani d . . . 1 . .
H H14I 1.165084 0.392168 0.989436 0.18 Uiso calc U . R 1 . .
H H14J 1.092727 0.398859 1.017652 0.18 Uiso calc U . R 1 . .
H H14K 1.190037 0.403531 1.042767 0.18 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O2 . 2.230(3) ?
Na1 O12 . 2.271(3) ?
Na1 O4 . 2.371(3) ?
Na1 O1 . 2.668(3) ?
Na1 C1 . 2.733(4) ?
Na1 Na3 . 3.012(2) ?
Na1 Na6 . 3.0469(19) ?
Na1 Na11 . 3.051(2) ?
Na1 C24 . 3.093(4) ?
Na1 Na2 . 3.570(2) ?
Na1 Na10 . 4.1030(19) ?
Na2 O2 . 2.161(3) ?
Na2 O3 . 2.310(3) ?
Na2 C24 . 2.727(4) ?
Na2 C25 . 3.097(4) ?
Na2 C43 . 3.128(4) ?
Na2 Na3 . 3.240(2) ?
Na3 O3 . 2.272(3) ?
Na3 O6 . 2.387(3) ?
Na3 O1 . 2.422(3) ?
Na3 O4 . 2.519(3) ?
Na3 O2 . 2.521(3) ?
Na3 C24 . 2.774(4) ?
Na3 O5 . 2.781(3) ?
Na3 C1 . 2.813(4) ?
Na3 C47 . 2.877(4) ?
Na3 Na5 . 2.9761(19) ?
Na3 Na12 . 2.999(2) ?
Na4 O5 . 2.201(3) ?
Na4 O3 . 2.270(3) ?
Na4 C62 . 3.092(4) ?
Na4 C63 . 3.118(4) ?
Na4 Na5 . 3.493(2) ?
Na5 O5 . 2.202(3) ?
Na5 O7 . 2.220(3) ?
Na5 O4 . 2.331(3) ?
Na5 O6 . 2.780(3) ?
Na5 C47 . 2.845(4) ?
Na5 Na6 . 3.005(2) ?
Na5 C24 . 3.019(4) ?
Na5 Na7 . 3.062(2) ?
Na6 O11 . 2.210(3) ?
Na6 O4 . 2.245(3) ?
Na6 O7 . 2.342(3) ?
Na6 O12 . 2.621(3) ?
Na6 C116 . 2.793(4) ?
Na6 Na10 . 2.932(2) ?
Na6 C70 . 3.012(4) ?
Na6 Na8 . 3.429(2) ?
Na7 O9 . 2.226(3) ?
Na7 O6 . 2.235(3) ?
Na7 O7 . 2.377(3) ?
Na7 C93 . 2.723(4) ?
Na7 O10 . 2.806(3) ?
Na7 Na10 . 3.067(2) ?
Na7 C47 . 3.080(4) ?
Na7 C70 . 3.109(4) ?
Na7 Na12 . 3.131(2) ?
Na7 Na9 . 3.550(2) ?
Na8 O11 . 2.195(3) ?
Na8 O8 . 2.280(3) ?
Na8 Na10 . 3.487(2) ?
Na9 O9 . 2.184(3) ?
Na9 O8 . 2.366(3) ?
Na9 C70 . 2.672(4) ?
Na9 C71 . 2.977(4) ?
Na9 N4 . 3.054(3) ?
Na9 C107 . 3.129(4) ?
Na9 Na10 . 3.2181(19) ?
Na10 O8 . 2.258(3) ?
Na10 O12 . 2.359(3) ?
Na10 O10 . 2.368(3) ?
Na10 O9 . 2.419(3) ?
Na10 O7 . 2.604(3) ?
Na10 C93 . 2.762(4) ?
Na10 C70 . 2.813(4) ?
Na10 C116 . 2.987(4) ?
Na10 Na11 . 3.0076(19) ?
Na10 O11 . 3.013(3) ?
Na11 O10 . 2.234(3) ?
Na11 O12 . 2.258(3) ?
Na11 O1 . 2.284(3) ?
Na11 Na12 . 2.958(2) ?
Na12 O6 . 2.212(3) ?
Na12 O1 . 2.251(3) ?
Na12 O10 . 2.286(3) ?
Na12 C11 . 3.021(4) ?
O1 C1 . 1.364(4) ?
O2 C1 . 1.336(4) ?
O3 C24 . 1.333(4) ?
O4 C24 . 1.354(4) ?
O5 C47 . 1.330(5) ?
O6 C47 . 1.356(5) ?
O7 C70 . 1.358(4) ?
O8 C70 . 1.338(4) ?
O9 C93 . 1.334(4) ?
O10 C93 . 1.361(4) ?
O11 C116 . 1.324(4) ?
O12 C116 . 1.378(4) ?
N1 C12 . 1.423(5) ?
N1 C2 . 1.452(4) ?
N1 C5 . 1.470(5) ?
N2 C35 . 1.435(5) ?
N2 C25 . 1.459(4) ?
N2 C28 . 1.482(4) ?
N3 C58 . 1.420(5) ?
N3 C48 . 1.445(5) ?
N3 C51 . 1.478(4) ?
N4 C81 . 1.444(4) ?
N4 C71 . 1.455(4) ?
N4 C74 . 1.492(4) ?
N5 C104 . 1.427(5) ?
N5 C94 . 1.458(4) ?
N5 C97 . 1.473(5) ?
N6 C127 . 1.420(5) ?
N6 C117 . 1.454(4) ?
N6 C120 . 1.486(4) ?
C1 C2 . 1.365(5) ?
C2 C3 . 1.548(5) ?
C3 C8 . 1.515(6) ?
C3 C4 . 1.544(5) ?
C3 C10 . 1.569(6) ?
C4 C5 . 1.534(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C7 . 1.519(5) ?
C5 C6 . 1.545(6) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.547(6) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.503(6) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11C . 0.98 ?
C11 H11B . 0.98 ?
C12 C17 . 1.411(5) ?
C12 C13 . 1.412(5) ?
C13 C14 . 1.406(6) ?
C13 C21 . 1.505(5) ?
C14 C15 . 1.385(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.373(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.403(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.503(5) ?
C18 C20 . 1.535(5) ?
C18 C19 . 1.538(5) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.532(5) ?
C21 C23 . 1.539(5) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.369(5) ?
C25 C26 . 1.540(5) ?
C26 C31 . 1.547(5) ?
C26 C27 . 1.548(5) ?
C26 C33 . 1.565(5) ?
C27 C28 . 1.536(5) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C30 . 1.530(5) ?
C28 C29 . 1.531(5) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.527(5) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.535(5) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.404(5) ?
C35 C40 . 1.419(5) ?
C36 C37 . 1.404(6) ?
C36 C44 . 1.505(5) ?
C37 C38 . 1.386(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.383(6) ?
C38 H38 . 0.95 ?
C39 C40 . 1.391(5) ?
C39 H39 . 0.95 ?
C40 C41 . 1.516(5) ?
C41 C42 . 1.538(5) ?
C41 C43 . 1.540(5) ?
C41 H41 . 1.0 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C44 C45 . 1.537(5) ?
C44 C46 . 1.539(5) ?
C44 H44 . 1.0 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C48 . 1.377(5) ?
C48 C49 . 1.534(5) ?
C49 C50 . 1.531(5) ?
C49 C56 . 1.569(6) ?
C49 C54 . 1.570(5) ?
C50 C51 . 1.554(6) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C53 . 1.520(6) ?
C51 C52 . 1.542(5) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.534(5) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 C57 . 1.540(6) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.406(6) ?
C58 C63 . 1.427(5) ?
C59 C60 . 1.396(6) ?
C59 C67 . 1.528(6) ?
C60 C61 . 1.384(6) ?
C60 H60 . 0.95 ?
C61 C62 . 1.378(6) ?
C61 H61 . 0.95 ?
C62 C63 . 1.401(6) ?
C62 H62 . 0.95 ?
C63 C64 . 1.512(6) ?
C64 C65 . 1.519(6) ?
C64 C66 . 1.532(6) ?
C64 H64 . 1.0 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C69 . 1.524(6) ?
C67 C68 . 1.529(6) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C71 . 1.365(5) ?
C71 C72 . 1.534(5) ?
C72 C77 . 1.548(5) ?
C72 C73 . 1.554(5) ?
C72 C79 . 1.562(5) ?
C73 C74 . 1.547(5) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.523(5) ?
C74 C76 . 1.534(6) ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 C78 . 1.536(6) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 C80 . 1.530(5) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 C86 . 1.407(5) ?
C81 C82 . 1.417(5) ?
C82 C83 . 1.399(6) ?
C82 C90 . 1.514(5) ?
C83 C84 . 1.371(6) ?
C83 H83 . 0.95 ?
C84 C85 . 1.381(6) ?
C84 H84 . 0.95 ?
C85 C86 . 1.403(5) ?
C85 H85 . 0.95 ?
C86 C87 . 1.514(5) ?
C87 C89 . 1.525(5) ?
C87 C88 . 1.536(5) ?
C87 H87 . 1.0 ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 H89A . 0.98 ?
C89 H89B . 0.98 ?
C89 H89C . 0.98 ?
C90 C91 . 1.536(6) ?
C90 C92 . 1.537(6) ?
C90 H90 . 1.0 ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
C92 H92A . 0.98 ?
C92 H92B . 0.98 ?
C92 H92C . 0.98 ?
C93 C94 . 1.362(5) ?
C94 C95 . 1.531(5) ?
C95 C102 . 1.510(6) ?
C95 C96 . 1.531(5) ?
C95 C100 . 1.595(7) ?
C96 C97 . 1.533(6) ?
C96 H96A . 0.99 ?
C96 H96B . 0.99 ?
C97 C98 . 1.518(6) ?
C97 C99 . 1.545(7) ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 H99A . 0.98 ?
C99 H99B . 0.98 ?
C99 H99C . 0.98 ?
C100 C101 . 1.441(7) ?
C100 H10C . 0.99 ?
C100 H10D . 0.99 ?
C101 H10G . 0.98 ?
C101 H10F . 0.98 ?
C101 H10E . 0.98 ?
C102 C103 . 1.545(6) ?
C102 H10H . 0.99 ?
C102 H10I . 0.99 ?
C103 H10J . 0.98 ?
C103 H10K . 0.98 ?
C103 H10L . 0.98 ?
C104 C105 . 1.408(6) ?
C104 C109 . 1.411(5) ?
C105 C106 . 1.394(5) ?
C105 C113 . 1.508(5) ?
C106 C107 . 1.393(6) ?
C106 H106 . 0.95 ?
C107 C108 . 1.373(6) ?
C107 H107 . 0.95 ?
C108 C109 . 1.402(5) ?
C108 H108 . 0.95 ?
C109 C110 . 1.509(6) ?
C110 C111 . 1.528(6) ?
C110 C112 . 1.540(6) ?
C110 H110 . 1.0 ?
C111 H11D . 0.98 ?
C111 H11E . 0.98 ?
C111 H11F . 0.98 ?
C112 H11G . 0.98 ?
C112 H11H . 0.98 ?
C112 H11I . 0.98 ?
C113 C115 . 1.535(6) ?
C113 C114 . 1.537(6) ?
C113 H113 . 1.0 ?
C114 H11J . 0.98 ?
C114 H11K . 0.98 ?
C114 H11L . 0.98 ?
C115 H11M . 0.98 ?
C115 H11N . 0.98 ?
C115 H11O . 0.98 ?
C116 C117 . 1.360(5) ?
C117 C118 . 1.534(5) ?
C118 C119 . 1.544(5) ?
C118 C125 . 1.545(5) ?
C118 C123 . 1.575(5) ?
C119 C120 . 1.536(5) ?
C119 H11P . 0.99 ?
C119 H11Q . 0.99 ?
C120 C121 . 1.521(5) ?
C120 C122 . 1.534(5) ?
C121 H12A . 0.98 ?
C121 H12B . 0.98 ?
C121 H12C . 0.98 ?
C122 H12D . 0.98 ?
C122 H12E . 0.98 ?
C122 H12F . 0.98 ?
C123 C124 . 1.530(5) ?
C123 H12G . 0.99 ?
C123 H12H . 0.99 ?
C124 H12I . 0.98 ?
C124 H12J . 0.98 ?
C124 H12K . 0.98 ?
C125 C126 . 1.533(6) ?
C125 H12L . 0.99 ?
C125 H12M . 0.99 ?
C126 H12N . 0.98 ?
C126 H12O . 0.98 ?
C126 H12P . 0.98 ?
C127 C132 . 1.406(6) ?
C127 C128 . 1.418(6) ?
C128 C129 . 1.399(6) ?
C128 C136 . 1.502(7) ?
C129 C130 . 1.382(9) ?
C129 H129 . 0.95 ?
C130 C131 . 1.374(9) ?
C130 H130 . 0.95 ?
C131 C132 . 1.404(7) ?
C131 H131 . 0.95 ?
C132 C133 . 1.510(7) ?
C133 C135 . 1.537(7) ?
C133 C134 . 1.537(7) ?
C133 H133 . 1.0 ?
C134 H13A . 0.98 ?
C134 H13B . 0.98 ?
C134 H13C . 0.98 ?
C135 H13D . 0.98 ?
C135 H13E . 0.98 ?
C135 H13F . 0.98 ?
C136 C138 . 1.534(6) ?
C136 C137 . 1.540(6) ?
C136 H136 . 1.0 ?
C137 H13G . 0.98 ?
C137 H13H . 0.98 ?
C137 H13I . 0.98 ?
C138 H13J . 0.98 ?
C138 H13K . 0.98 ?
C138 H13L . 0.98 ?
C139 C140 . 1.459(10) ?
C139 H13M . 0.98 ?
C139 H13N . 0.98 ?
C139 H13O . 0.98 ?
C140 C141 . 1.483(9) ?
C140 H14A . 0.99 ?
C140 H14B . 0.99 ?
C141 C142 . 1.447(10) ?
C141 H14C . 0.99 ?
C141 H14D . 0.99 ?
C142 C143 . 1.470(12) ?
C142 H14E . 0.99 ?
C142 H14F . 0.99 ?
C143 C144 . 1.474(12) ?
C143 H14G . 0.99 ?
C143 H14H . 0.99 ?
C144 H14I . 0.98 ?
C144 H14J . 0.98 ?
C144 H14K . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Na1 O12 . . 145.01(11) ?
O2 Na1 O4 . . 95.47(10) ?
O12 Na1 O4 . . 101.39(10) ?
O2 Na1 O1 . . 53.97(9) ?
O12 Na1 O1 . . 92.32(10) ?
O4 Na1 O1 . . 102.12(9) ?
O2 Na1 C1 . . 29.04(10) ?
O12 Na1 C1 . . 116.08(11) ?
O4 Na1 C1 . . 111.16(11) ?
O1 Na1 C1 . . 29.23(9) ?
O2 Na1 Na3 . . 55.07(8) ?
O12 Na1 Na3 . . 113.01(9) ?
O4 Na1 Na3 . . 54.23(7) ?
O1 Na1 Na3 . . 50.04(7) ?
C1 Na1 Na3 . . 58.39(8) ?
O2 Na1 Na6 . . 140.69(9) ?
O12 Na1 Na6 . . 56.84(8) ?
O4 Na1 Na6 . . 46.93(7) ?
O1 Na1 Na6 . . 114.80(7) ?
C1 Na1 Na6 . . 141.44(9) ?
Na3 Na1 Na6 . . 88.09(5) ?
O2 Na1 Na11 . . 97.54(8) ?
O12 Na1 Na11 . . 47.48(7) ?
O4 Na1 Na11 . . 117.06(8) ?
O1 Na1 Na11 . . 46.49(7) ?
C1 Na1 Na11 . . 68.71(9) ?
Na3 Na1 Na11 . . 86.07(5) ?
Na6 Na1 Na11 . . 92.44(5) ?
O2 Na1 C24 . . 77.24(10) ?
O12 Na1 C24 . . 125.30(10) ?
O4 Na1 C24 . . 24.42(8) ?
O1 Na1 C24 . . 103.45(10) ?
C1 Na1 C24 . . 100.18(11) ?
Na3 Na1 C24 . . 54.02(7) ?
Na6 Na1 C24 . . 69.10(8) ?
Na11 Na1 C24 . . 135.07(8) ?
O2 Na1 Na2 . . 34.97(7) ?
O12 Na1 Na2 . . 170.53(9) ?
O4 Na1 Na2 . . 70.84(7) ?
O1 Na1 Na2 . . 84.29(7) ?
C1 Na1 Na2 . . 63.71(8) ?
Na3 Na1 Na2 . . 58.25(4) ?
Na6 Na1 Na2 . . 116.76(6) ?
Na11 Na1 Na2 . . 130.57(6) ?
C24 Na1 Na2 . . 47.67(7) ?
O2 Na1 Na10 . . 131.17(8) ?
O12 Na1 Na10 . . 28.17(7) ?
O4 Na1 Na10 . . 79.88(7) ?
O1 Na1 Na10 . . 79.27(6) ?
C1 Na1 Na10 . . 108.15(9) ?
Na3 Na1 Na10 . . 85.68(5) ?
Na6 Na1 Na10 . . 45.51(4) ?
Na11 Na1 Na10 . . 46.93(4) ?
C24 Na1 Na10 . . 104.09(7) ?
Na2 Na1 Na10 . . 142.42(5) ?
O2 Na2 O3 . . 92.83(10) ?
O2 Na2 C24 . . 87.02(11) ?
O3 Na2 C24 . . 29.22(9) ?
O2 Na2 C25 . . 104.86(10) ?
O3 Na2 C25 . . 48.83(9) ?
C24 Na2 C25 . . 26.21(10) ?
O2 Na2 C43 . . 138.20(12) ?
O3 Na2 C43 . . 81.21(11) ?
C24 Na2 C43 . . 104.55(12) ?
C25 Na2 C43 . . 101.85(11) ?
O2 Na2 Na3 . . 50.99(8) ?
O3 Na2 Na3 . . 44.53(7) ?
C24 Na2 Na3 . . 54.58(8) ?
C25 Na2 Na3 . . 80.73(7) ?
C43 Na2 Na3 . . 103.73(9) ?
O2 Na2 Na1 . . 36.27(7) ?
O3 Na2 Na1 . . 75.32(8) ?
C24 Na2 Na1 . . 56.96(8) ?
C25 Na2 Na1 . . 69.38(8) ?
C43 Na2 Na1 . . 154.69(9) ?
Na3 Na2 Na1 . . 52.23(4) ?
O3 Na3 O6 . . 126.45(11) ?
O3 Na3 O1 . . 138.02(10) ?
O6 Na3 O1 . . 93.87(10) ?
O3 Na3 O4 . . 56.88(9) ?
O6 Na3 O4 . . 106.26(10) ?
O1 Na3 O4 . . 105.10(10) ?
O3 Na3 O2 . . 84.87(9) ?
O6 Na3 O2 . . 148.14(11) ?
O1 Na3 O2 . . 54.28(9) ?
O4 Na3 O2 . . 85.05(8) ?
O3 Na3 C24 . . 28.48(10) ?
O6 Na3 C24 . . 124.36(11) ?
O1 Na3 C24 . . 121.18(11) ?
O4 Na3 C24 . . 29.13(9) ?
O2 Na3 C24 . . 79.47(9) ?
O3 Na3 O5 . . 76.10(9) ?
O6 Na3 O5 . . 51.41(9) ?
O1 Na3 O5 . . 145.26(10) ?
O4 Na3 O5 . . 88.35(9) ?
O2 Na3 O5 . . 160.41(10) ?
C24 Na3 O5 . . 85.81(10) ?
O3 Na3 C1 . . 112.73(11) ?
O6 Na3 C1 . . 120.81(11) ?
O1 Na3 C1 . . 28.99(9) ?
O4 Na3 C1 . . 104.33(10) ?
O2 Na3 C1 . . 28.34(9) ?
C24 Na3 C1 . . 106.44(11) ?
O5 Na3 C1 . . 167.08(10) ?
O3 Na3 C47 . . 102.70(11) ?
O6 Na3 C47 . . 27.91(10) ?
O1 Na3 C47 . . 119.23(11) ?
O4 Na3 C47 . . 107.32(10) ?
O2 Na3 C47 . . 167.57(11) ?
C24 Na3 C47 . . 111.87(11) ?
O5 Na3 C47 . . 27.12(9) ?
C1 Na3 C47 . . 141.54(12) ?
O3 Na3 Na5 . . 75.02(8) ?
O6 Na3 Na5 . . 61.28(8) ?
O1 Na3 Na5 . . 124.77(8) ?
O4 Na3 Na5 . . 49.35(6) ?
O2 Na3 Na5 . . 134.08(8) ?
C24 Na3 Na5 . . 63.22(8) ?
O5 Na3 Na5 . . 44.81(6) ?
C1 Na3 Na5 . . 144.79(9) ?
C47 Na3 Na5 . . 58.14(8) ?
O3 Na3 Na12 . . 172.43(9) ?
O6 Na3 Na12 . . 46.81(8) ?
O1 Na3 Na12 . . 47.62(7) ?
O4 Na3 Na12 . . 119.19(8) ?
O2 Na3 Na12 . . 101.53(8) ?
C24 Na3 Na12 . . 148.28(10) ?
O5 Na3 Na12 . . 97.79(7) ?
C1 Na3 Na12 . . 74.07(9) ?
C47 Na3 Na12 . . 71.72(9) ?
Na5 Na3 Na12 . . 97.52(6) ?
O3 Na3 Na1 . . 88.57(8) ?
O6 Na3 Na1 . . 120.06(9) ?
O1 Na3 Na1 . . 57.57(7) ?
O4 Na3 Na1 . . 49.79(7) ?
O2 Na3 Na1 . . 46.50(7) ?
C24 Na3 Na1 . . 64.47(8) ?
O5 Na3 Na1 . . 135.88(8) ?
C1 Na3 Na1 . . 55.83(8) ?
C47 Na3 Na1 . . 142.17(9) ?
Na5 Na3 Na1 . . 91.46(5) ?
Na12 Na3 Na1 . . 92.94(6) ?
O5 Na4 O3 . . 89.23(11) ?
O5 Na4 C62 . . 104.64(11) ?
O3 Na4 C62 . . 134.62(12) ?
O5 Na4 C63 . . 78.82(11) ?
O3 Na4 C63 . . 131.38(12) ?
C62 Na4 C63 . . 26.08(11) ?
O5 Na4 Na3 . . 54.38(8) ?
O3 Na4 Na3 . . 41.35(7) ?
C62 Na4 Na3 . . 116.49(10) ?
C63 Na4 Na3 . . 98.16(9) ?
O5 Na4 Na5 . . 37.51(7) ?
O3 Na4 Na5 . . 64.50(7) ?
C62 Na4 Na5 . . 142.10(9) ?
C63 Na4 Na5 . . 116.33(9) ?
Na3 Na4 Na5 . . 51.05(4) ?
O5 Na5 O7 . . 138.85(12) ?
O5 Na5 O4 . . 109.32(11) ?
O7 Na5 O4 . . 96.54(10) ?
O5 Na5 O6 . . 52.67(10) ?
O7 Na5 O6 . . 92.49(10) ?
O4 Na5 O6 . . 100.01(9) ?
O5 Na5 C47 . . 26.89(11) ?
O7 Na5 C47 . . 113.13(11) ?
O4 Na5 C47 . . 114.07(11) ?
O6 Na5 C47 . . 27.87(10) ?
O5 Na5 Na3 . . 62.91(8) ?
O7 Na5 Na3 . . 113.34(9) ?
O4 Na5 Na3 . . 55.07(7) ?
O6 Na5 Na3 . . 48.86(6) ?
C47 Na5 Na3 . . 59.19(8) ?
O5 Na5 Na6 . . 152.46(10) ?
O7 Na5 Na6 . . 50.57(7) ?
O4 Na5 Na6 . . 47.73(7) ?
O6 Na5 Na6 . . 110.15(8) ?
C47 Na5 Na6 . . 137.65(10) ?
Na3 Na5 Na6 . . 89.55(5) ?
O5 Na5 C24 . . 91.47(11) ?
O7 Na5 C24 . . 120.96(11) ?
O4 Na5 C24 . . 25.39(9) ?
O6 Na5 C24 . . 103.88(9) ?
C47 Na5 C24 . . 105.91(11) ?
Na3 Na5 C24 . . 55.11(7) ?
Na6 Na5 C24 . . 70.64(8) ?
O5 Na5 Na7 . . 89.12(9) ?
O7 Na5 Na7 . . 50.45(7) ?
O4 Na5 Na7 . . 114.72(9) ?
O6 Na5 Na7 . . 44.67(6) ?
C47 Na5 Na7 . . 62.73(9) ?
Na3 Na5 Na7 . . 85.49(5) ?
Na6 Na5 Na7 . . 89.08(6) ?
C24 Na5 Na7 . . 134.42(9) ?
O5 Na5 Na4 . . 37.49(8) ?
O7 Na5 Na4 . . 175.36(9) ?
O4 Na5 Na4 . . 83.74(7) ?
O6 Na5 Na4 . . 82.91(7) ?
C47 Na5 Na4 . . 62.74(8) ?
Na3 Na5 Na4 . . 63.06(5) ?
Na6 Na5 Na4 . . 130.65(6) ?
C24 Na5 Na4 . . 60.01(7) ?
Na7 Na5 Na4 . . 125.27(6) ?
O11 Na6 O4 . . 139.20(11) ?
O11 Na6 O7 . . 117.09(11) ?
O4 Na6 O7 . . 95.58(10) ?
O11 Na6 O12 . . 55.44(9) ?
O4 Na6 O12 . . 94.85(9) ?
O7 Na6 O12 . . 104.44(10) ?
O11 Na6 C116 . . 27.70(10) ?
O4 Na6 C116 . . 115.00(11) ?
O7 Na6 C116 . . 120.27(11) ?
O12 Na6 C116 . . 29.27(9) ?
O11 Na6 Na10 . . 70.16(9) ?
O4 Na6 Na10 . . 114.23(8) ?
O7 Na6 Na10 . . 57.89(7) ?
O12 Na6 Na10 . . 49.88(6) ?
C116 Na6 Na10 . . 62.85(9) ?
O11 Na6 Na5 . . 161.88(10) ?
O4 Na6 Na5 . . 50.22(7) ?
O7 Na6 Na5 . . 47.08(7) ?
O12 Na6 Na5 . . 114.99(8) ?
C116 Na6 Na5 . . 144.17(9) ?
Na10 Na6 Na5 . . 91.91(5) ?
O11 Na6 C70 . . 96.33(11) ?
O4 Na6 C70 . . 120.45(10) ?
O7 Na6 C70 . . 25.68(9) ?
O12 Na6 C70 . . 106.09(10) ?
C116 Na6 C70 . . 109.18(11) ?
Na10 Na6 C70 . . 56.46(8) ?
Na5 Na6 C70 . . 70.52(8) ?
O11 Na6 Na1 . . 91.25(8) ?
O4 Na6 Na1 . . 50.51(7) ?
O7 Na6 Na1 . . 116.62(8) ?
O12 Na6 Na1 . . 46.49(6) ?
C116 Na6 Na1 . . 64.82(8) ?
Na10 Na6 Na1 . . 86.65(5) ?
Na5 Na6 Na1 . . 90.24(5) ?
C70 Na6 Na1 . . 136.27(9) ?
O11 Na6 Na8 . . 38.72(7) ?
O4 Na6 Na8 . . 177.91(9) ?
O7 Na6 Na8 . . 86.28(7) ?
O12 Na6 Na8 . . 83.72(7) ?
C116 Na6 Na8 . . 63.11(8) ?
Na10 Na6 Na8 . . 65.96(5) ?
Na5 Na6 Na8 . . 131.81(6) ?
C70 Na6 Na8 . . 61.51(8) ?
Na1 Na6 Na8 . . 127.71(6) ?
O11 Na6 Na3 . . 131.85(9) ?
O4 Na6 Na3 . . 29.64(7) ?
O7 Na6 Na3 . . 77.69(7) ?
O12 Na6 Na3 . . 76.81(6) ?
C116 Na6 Na3 . . 104.28(8) ?
Na10 Na6 Na3 . . 84.67(5) ?
Na5 Na6 Na3 . . 44.95(4) ?
C70 Na6 Na3 . . 102.98(8) ?
Na1 Na6 Na3 . . 45.62(4) ?
Na8 Na6 Na3 . . 150.63(5) ?
O9 Na7 O6 . . 139.12(12) ?
O9 Na7 O7 . . 93.85(10) ?
O6 Na7 O7 . . 103.87(11) ?
O9 Na7 C93 . . 29.12(10) ?
O6 Na7 C93 . . 110.38(11) ?
O7 Na7 C93 . . 110.85(11) ?
O9 Na7 O10 . . 51.81(9) ?
O6 Na7 O10 . . 88.49(10) ?
O7 Na7 O10 . . 100.38(9) ?
C93 Na7 O10 . . 28.45(9) ?
O9 Na7 Na5 . . 137.55(9) ?
O6 Na7 Na5 . . 60.96(8) ?
O7 Na7 Na5 . . 46.08(7) ?
C93 Na7 Na5 . . 139.56(10) ?
O10 Na7 Na5 . . 113.17(7) ?
O9 Na7 Na10 . . 51.43(8) ?
O6 Na7 Na10 . . 111.30(9) ?
O7 Na7 Na10 . . 55.42(7) ?
C93 Na7 Na10 . . 56.60(9) ?
O10 Na7 Na10 . . 47.30(6) ?
Na5 Na7 Na10 . . 88.25(5) ?
O9 Na7 C47 . . 159.88(11) ?
O6 Na7 C47 . . 23.31(10) ?
O7 Na7 C47 . . 101.23(10) ?
C93 Na7 C47 . . 130.99(11) ?
O10 Na7 C47 . . 111.65(10) ?
Na5 Na7 C47 . . 55.19(8) ?
Na10 Na7 C47 . . 129.22(9) ?
O9 Na7 C70 . . 75.92(10) ?
O6 Na7 C70 . . 128.04(11) ?
O7 Na7 C70 . . 24.28(9) ?
C93 Na7 C70 . . 99.82(11) ?
O10 Na7 C70 . . 101.06(10) ?
Na5 Na7 C70 . . 68.50(8) ?
Na10 Na7 C70 . . 54.17(7) ?
C47 Na7 C70 . . 122.09(11) ?
O9 Na7 Na12 . . 94.19(8) ?
O6 Na7 Na12 . . 44.93(8) ?
O7 Na7 Na12 . . 115.62(8) ?
C93 Na7 Na12 . . 65.70(8) ?
O10 Na7 Na12 . . 44.87(6) ?
Na5 Na7 Na12 . . 93.01(5) ?
Na10 Na7 Na12 . . 82.88(5) ?
C47 Na7 Na12 . . 67.33(8) ?
C70 Na7 Na12 . . 132.23(9) ?
O9 Na7 Na9 . . 36.00(7) ?
O6 Na7 Na9 . . 168.93(9) ?
O7 Na7 Na9 . . 70.02(7) ?
C93 Na7 Na9 . . 65.06(8) ?
O10 Na7 Na9 . . 83.70(7) ?
Na5 Na7 Na9 . . 115.23(5) ?
Na10 Na7 Na9 . . 57.65(4) ?
C47 Na7 Na9 . . 163.87(9) ?
C70 Na7 Na9 . . 46.74(7) ?
Na12 Na7 Na9 . . 128.43(6) ?
O9 Na7 Na3 . . 127.41(9) ?
O6 Na7 Na3 . . 28.53(7) ?
O7 Na7 Na3 . . 79.86(7) ?
C93 Na7 Na3 . . 105.66(9) ?
O10 Na7 Na3 . . 77.82(6) ?
Na5 Na7 Na3 . . 46.37(4) ?
Na10 Na7 Na3 . . 85.07(5) ?
C47 Na7 Na3 . . 44.50(7) ?
C70 Na7 Na3 . . 103.73(8) ?
Na12 Na7 Na3 . . 46.67(4) ?
Na9 Na7 Na3 . . 140.99(5) ?
O11 Na8 O8 . . 91.57(10) ?
O11 Na8 Na6 . . 39.03(8) ?
O8 Na8 Na6 . . 62.58(7) ?
O11 Na8 Na10 . . 58.94(8) ?
O8 Na8 Na10 . . 39.56(7) ?
Na6 Na8 Na10 . . 50.15(4) ?
O9 Na9 O8 . . 90.71(10) ?
O9 Na9 C70 . . 86.77(11) ?
O8 Na9 C70 . . 30.01(10) ?
O9 Na9 C71 . . 106.40(11) ?
O8 Na9 C71 . . 50.68(9) ?
C70 Na9 C71 . . 27.28(10) ?
O9 Na9 N4 . . 134.21(11) ?
O8 Na9 N4 . . 59.86(9) ?
C70 Na9 N4 . . 49.75(9) ?
C71 Na9 N4 . . 27.88(8) ?
O9 Na9 C107 . . 109.34(11) ?
O8 Na9 C107 . . 149.96(12) ?
C70 Na9 C107 . . 162.50(12) ?
C71 Na9 C107 . . 135.97(11) ?
N4 Na9 C107 . . 112.85(10) ?
O9 Na9 Na10 . . 48.71(7) ?
O8 Na9 Na10 . . 44.54(7) ?
C70 Na9 Na10 . . 56.13(8) ?
C71 Na9 Na10 . . 83.38(8) ?
N4 Na9 Na10 . . 102.37(7) ?
C107 Na9 Na10 . . 140.23(10) ?
O9 Na9 Na7 . . 36.80(8) ?
O8 Na9 Na7 . . 76.16(7) ?
C70 Na9 Na7 . . 57.92(8) ?
C71 Na9 Na7 . . 71.04(8) ?
N4 Na9 Na7 . . 98.75(7) ?
C107 Na9 Na7 . . 132.93(9) ?
Na10 Na9 Na7 . . 53.62(4) ?
O8 Na10 O12 . . 120.45(11) ?
O8 Na10 O10 . . 142.78(11) ?
O12 Na10 O10 . . 94.54(10) ?
O8 Na10 O9 . . 87.63(9) ?
O12 Na10 O9 . . 150.75(10) ?
O10 Na10 O9 . . 56.32(9) ?
O8 Na10 O7 . . 55.50(9) ?
O12 Na10 O7 . . 104.49(10) ?
O10 Na10 O7 . . 106.67(10) ?
O9 Na10 O7 . . 84.00(9) ?
O8 Na10 C93 . . 116.28(11) ?
O12 Na10 C93 . . 123.07(11) ?
O10 Na10 C93 . . 29.52(9) ?
O9 Na10 C93 . . 28.88(9) ?
O7 Na10 C93 . . 103.11(10) ?
O8 Na10 C70 . . 27.95(10) ?
O12 Na10 C70 . . 121.07(11) ?
O10 Na10 C70 . . 123.60(11) ?
O9 Na10 C70 . . 79.39(10) ?
O7 Na10 C70 . . 28.70(9) ?
C93 Na10 C70 . . 106.58(11) ?
O8 Na10 Na6 . . 72.68(8) ?
O12 Na10 Na6 . . 58.21(8) ?
O10 Na10 Na6 . . 123.60(9) ?
O9 Na10 Na6 . . 133.09(9) ?
O7 Na10 Na6 . . 49.61(7) ?
C93 Na10 Na6 . . 142.49(10) ?
C70 Na10 Na6 . . 63.21(8) ?
O8 Na10 C116 . . 98.40(10) ?
O12 Na10 C116 . . 26.72(9) ?
O10 Na10 C116 . . 118.60(10) ?
O9 Na10 C116 . . 170.41(12) ?
O7 Na10 C116 . . 105.55(10) ?
C93 Na10 C116 . . 143.63(11) ?
C70 Na10 C116 . . 109.35(11) ?
Na6 Na10 C116 . . 56.30(8) ?
O8 Na10 Na11 . . 167.78(9) ?
O12 Na10 Na11 . . 47.91(7) ?
O10 Na10 Na11 . . 47.27(7) ?
O9 Na10 Na11 . . 103.40(8) ?
O7 Na10 Na11 . . 119.68(8) ?
C93 Na10 Na11 . . 75.16(8) ?
C70 Na10 Na11 . . 148.38(10) ?
Na6 Na10 Na11 . . 95.67(5) ?
C116 Na10 Na11 . . 71.40(8) ?
O8 Na10 O11 . . 73.38(9) ?
O12 Na10 O11 . . 48.28(8) ?
O10 Na10 O11 . . 142.80(9) ?
O9 Na10 O11 . . 160.85(9) ?
O7 Na10 O11 . . 87.14(9) ?
C93 Na10 O11 . . 168.70(11) ?
C70 Na10 O11 . . 84.69(9) ?
Na6 Na10 O11 . . 43.61(6) ?
C116 Na10 O11 . . 25.50(9) ?
Na11 Na10 O11 . . 95.74(7) ?
O8 Na10 Na7 . . 88.65(8) ?
O12 Na10 Na7 . . 120.68(9) ?
O10 Na10 Na7 . . 60.56(8) ?
O9 Na10 Na7 . . 46.02(7) ?
O7 Na10 Na7 . . 48.71(6) ?
C93 Na10 Na7 . . 55.40(9) ?
C70 Na10 Na7 . . 63.68(8) ?
Na6 Na10 Na7 . . 90.33(6) ?
C116 Na10 Na7 . . 140.98(9) ?
Na11 Na10 Na7 . . 95.22(5) ?
O11 Na10 Na7 . . 133.46(8) ?
O10 Na11 O12 . . 101.24(10) ?
O10 Na11 O1 . . 97.63(11) ?
O12 Na11 O1 . . 103.72(11) ?
O10 Na11 Na12 . . 49.89(8) ?
O12 Na11 Na12 . . 117.59(9) ?
O1 Na11 Na12 . . 48.81(7) ?
O10 Na11 Na10 . . 51.16(7) ?
O12 Na11 Na10 . . 50.82(7) ?
O1 Na11 Na10 . . 114.12(9) ?
Na12 Na11 Na10 . . 86.90(5) ?
O10 Na11 Na1 . . 117.58(9) ?
O12 Na11 Na1 . . 47.83(7) ?
O1 Na11 Na1 . . 57.89(7) ?
Na12 Na11 Na1 . . 92.97(6) ?
Na10 Na11 Na1 . . 85.25(5) ?
O10 Na11 Na3 . . 82.89(8) ?
O12 Na11 Na3 . . 81.87(8) ?
O1 Na11 Na3 . . 29.38(7) ?
Na12 Na11 Na3 . . 46.41(4) ?
Na10 Na11 Na3 . . 85.11(5) ?
Na1 Na11 Na3 . . 46.58(4) ?
O6 Na12 O1 . . 103.88(11) ?
O6 Na12 O10 . . 103.88(11) ?
O1 Na12 O10 . . 97.08(11) ?
O6 Na12 Na11 . . 119.58(9) ?
O1 Na12 Na11 . . 49.78(8) ?
O10 Na12 Na11 . . 48.36(7) ?
O6 Na12 Na3 . . 51.90(8) ?
O1 Na12 Na3 . . 52.65(8) ?
O10 Na12 Na3 . . 114.14(8) ?
Na11 Na12 Na3 . . 88.00(5) ?
O6 Na12 C11 . . 121.73(13) ?
O1 Na12 C11 . . 72.21(11) ?
O10 Na12 C11 . . 134.36(13) ?
Na11 Na12 C11 . . 101.76(10) ?
Na3 Na12 C11 . . 94.56(11) ?
O6 Na12 Na7 . . 45.55(8) ?
O1 Na12 Na7 . . 118.54(8) ?
O10 Na12 Na7 . . 60.02(8) ?
Na11 Na12 Na7 . . 94.90(5) ?
Na3 Na12 Na7 . . 83.90(5) ?
C11 Na12 Na7 . . 163.22(11) ?
O6 Na12 Na10 . . 82.60(8) ?
O1 Na12 Na10 . . 83.72(8) ?
O10 Na12 Na10 . . 28.73(7) ?
Na11 Na12 Na10 . . 47.06(4) ?
Na3 Na12 Na10 . . 85.86(5) ?
C11 Na12 Na10 . . 148.82(10) ?
Na7 Na12 Na10 . . 47.89(4) ?
C1 O1 Na12 . . 150.5(2) ?
C1 O1 Na11 . . 125.8(2) ?
Na12 O1 Na11 . . 81.41(10) ?
C1 O1 Na3 . . 91.6(2) ?
Na12 O1 Na3 . . 79.73(9) ?
Na11 O1 Na3 . . 123.06(11) ?
C1 O1 Na1 . . 78.04(18) ?
Na12 O1 Na1 . . 124.53(11) ?
Na11 O1 Na1 . . 75.63(9) ?
Na3 O1 Na1 . . 72.39(8) ?
C1 O2 Na2 . . 152.4(2) ?
C1 O2 Na1 . . 96.8(2) ?
Na2 O2 Na1 . . 108.76(11) ?
C1 O2 Na3 . . 88.07(19) ?
Na2 O2 Na3 . . 87.25(10) ?
Na1 O2 Na3 . . 78.43(9) ?
C24 O3 Na4 . . 129.4(2) ?
C24 O3 Na3 . . 97.1(2) ?
Na4 O3 Na3 . . 97.36(10) ?
C24 O3 Na2 . . 93.04(19) ?
Na4 O3 Na2 . . 135.10(12) ?
Na3 O3 Na2 . . 90.01(10) ?
C24 O4 Na6 . . 149.8(2) ?
C24 O4 Na5 . . 107.0(2) ?
Na6 O4 Na5 . . 82.05(9) ?
C24 O4 Na1 . . 109.19(19) ?
Na6 O4 Na1 . . 82.56(9) ?
Na5 O4 Na1 . . 131.52(11) ?
C24 O4 Na3 . . 85.91(19) ?
Na6 O4 Na3 . . 124.21(11) ?
Na5 O4 Na3 . . 75.58(8) ?
Na1 O4 Na3 . . 75.97(8) ?
C47 O5 Na4 . . 141.4(2) ?
C47 O5 Na5 . . 104.6(2) ?
Na4 O5 Na5 . . 104.99(12) ?
C47 O5 Na3 . . 80.5(2) ?
Na4 O5 Na3 . . 85.59(10) ?
Na5 O5 Na3 . . 72.28(9) ?
C47 O6 Na12 . . 148.8(2) ?
C47 O6 Na7 . . 116.0(2) ?
Na12 O6 Na7 . . 89.52(11) ?
C47 O6 Na3 . . 96.6(2) ?
Na12 O6 Na3 . . 81.30(10) ?
Na7 O6 Na3 . . 124.91(12) ?
C47 O6 Na5 . . 78.8(2) ?
Na12 O6 Na5 . . 127.98(11) ?
Na7 O6 Na5 . . 74.37(9) ?
Na3 O6 Na5 . . 69.87(8) ?
C70 O7 Na5 . . 151.4(2) ?
C70 O7 Na6 . . 105.9(2) ?
Na5 O7 Na6 . . 82.35(9) ?
C70 O7 Na7 . . 109.7(2) ?
Na5 O7 Na7 . . 83.46(9) ?
Na6 O7 Na7 . . 128.82(11) ?
C70 O7 Na10 . . 84.2(2) ?
Na5 O7 Na10 . . 124.21(11) ?
Na6 O7 Na10 . . 72.50(8) ?
Na7 O7 Na10 . . 75.87(8) ?
C70 O8 Na10 . . 99.7(2) ?
C70 O8 Na8 . . 130.9(2) ?
Na10 O8 Na8 . . 100.43(10) ?
C70 O8 Na9 . . 87.76(19) ?
Na10 O8 Na9 . . 88.16(10) ?
Na8 O8 Na9 . . 137.05(13) ?
C93 O9 Na9 . . 155.8(2) ?
C93 O9 Na7 . . 96.6(2) ?
Na9 O9 Na7 . . 107.20(12) ?
C93 O9 Na10 . . 90.0(2) ?
Na9 O9 Na10 . . 88.56(10) ?
Na7 O9 Na10 . . 82.54(10) ?
C93 O10 Na11 . . 156.5(2) ?
C93 O10 Na12 . . 120.1(2) ?
Na11 O10 Na12 . . 81.75(10) ?
C93 O10 Na10 . . 91.47(19) ?
Na11 O10 Na10 . . 81.57(9) ?
Na12 O10 Na10 . . 123.63(12) ?
C93 O10 Na7 . . 72.37(19) ?
Na11 O10 Na7 . . 125.43(11) ?
Na12 O10 Na7 . . 75.11(9) ?
Na10 O10 Na7 . . 72.14(8) ?
C116 O11 Na8 . . 138.0(3) ?
C116 O11 Na6 . . 101.5(2) ?
Na8 O11 Na6 . . 102.24(12) ?
C116 O11 Na10 . . 76.1(2) ?
Na8 O11 Na10 . . 82.46(9) ?
Na6 O11 Na10 . . 66.23(8) ?
C116 O12 Na11 . . 147.3(2) ?
C116 O12 Na1 . . 116.4(2) ?
Na11 O12 Na1 . . 84.69(10) ?
C116 O12 Na10 . . 103.0(2) ?
Na11 O12 Na10 . . 81.27(9) ?
Na1 O12 Na10 . . 124.80(12) ?
C116 O12 Na6 . . 82.3(2) ?
Na11 O12 Na6 . . 128.75(12) ?
Na1 O12 Na6 . . 76.67(9) ?
Na10 O12 Na6 . . 71.91(8) ?
C12 N1 C2 . . 125.6(3) ?
C12 N1 C5 . . 123.6(3) ?
C2 N1 C5 . . 109.9(3) ?
C35 N2 C25 . . 119.7(3) ?
C35 N2 C28 . . 120.0(3) ?
C25 N2 C28 . . 108.4(3) ?
C58 N3 C48 . . 122.0(3) ?
C58 N3 C51 . . 122.3(3) ?
C48 N3 C51 . . 109.5(3) ?
C81 N4 C71 . . 118.4(3) ?
C81 N4 C74 . . 120.5(3) ?
C71 N4 C74 . . 108.2(3) ?
C104 N5 C94 . . 121.6(3) ?
C104 N5 C97 . . 123.2(3) ?
C94 N5 C97 . . 110.1(3) ?
C127 N6 C117 . . 122.2(3) ?
C127 N6 C120 . . 121.5(3) ?
C117 N6 C120 . . 109.5(3) ?
O2 C1 O1 . . 113.4(3) ?
O2 C1 C2 . . 122.5(3) ?
O1 C1 C2 . . 124.0(3) ?
C1 C2 N1 . . 122.9(3) ?
C1 C2 C3 . . 128.4(3) ?
N1 C2 C3 . . 107.9(3) ?
C8 C3 C4 . . 112.5(3) ?
C8 C3 C2 . . 112.4(3) ?
C4 C3 C2 . . 102.2(3) ?
C8 C3 C10 . . 111.5(3) ?
C4 C3 C10 . . 105.9(3) ?
C2 C3 C10 . . 111.9(3) ?
C5 C4 C3 . . 108.3(3) ?
C5 C4 H4A . . 110.0 ?
C3 C4 H4A . . 110.0 ?
C5 C4 H4B . . 110.0 ?
C3 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
N1 C5 C7 . . 112.3(3) ?
N1 C5 C4 . . 101.3(3) ?
C7 C5 C4 . . 112.1(3) ?
N1 C5 C6 . . 112.7(3) ?
C7 C5 C6 . . 108.9(3) ?
C4 C5 C6 . . 109.3(3) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 C9 . . 116.7(4) ?
C3 C8 H8A . . 108.1 ?
C9 C8 H8A . . 108.1 ?
C3 C8 H8B . . 108.1 ?
C9 C8 H8B . . 108.1 ?
H8A C8 H8B . . 107.3 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 117.2(3) ?
C11 C10 H10A . . 108.0 ?
C3 C10 H10A . . 108.0 ?
C11 C10 H10B . . 108.0 ?
C3 C10 H10B . . 108.0 ?
H10A C10 H10B . . 107.2 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11C C11 H11B . . 109.5 ?
C17 C12 C13 . . 119.1(4) ?
C17 C12 N1 . . 121.3(3) ?
C13 C12 N1 . . 119.6(3) ?
C14 C13 C12 . . 119.4(4) ?
C14 C13 C21 . . 119.1(3) ?
C12 C13 C21 . . 121.6(3) ?
C15 C14 C13 . . 121.2(4) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C16 C15 C14 . . 119.2(4) ?
C16 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C15 C16 C17 . . 121.7(4) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C16 C17 C12 . . 119.3(4) ?
C16 C17 C18 . . 118.9(4) ?
C12 C17 C18 . . 121.8(4) ?
C17 C18 C20 . . 110.5(3) ?
C17 C18 C19 . . 113.2(4) ?
C20 C18 C19 . . 110.7(4) ?
C17 C18 H18 . . 107.4 ?
C20 C18 H18 . . 107.4 ?
C19 C18 H18 . . 107.4 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C22 . . 111.7(3) ?
C13 C21 C23 . . 110.7(3) ?
C22 C21 C23 . . 110.4(3) ?
C13 C21 H21 . . 108.0 ?
C22 C21 H21 . . 108.0 ?
C23 C21 H21 . . 108.0 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 O4 . . 117.1(3) ?
O3 C24 C25 . . 120.6(3) ?
O4 C24 C25 . . 122.3(3) ?
C24 C25 N2 . . 119.4(3) ?
C24 C25 C26 . . 129.5(3) ?
N2 C25 C26 . . 111.0(3) ?
C25 C26 C31 . . 110.8(3) ?
C25 C26 C27 . . 101.0(3) ?
C31 C26 C27 . . 110.3(3) ?
C25 C26 C33 . . 113.8(3) ?
C31 C26 C33 . . 107.2(3) ?
C27 C26 C33 . . 113.6(3) ?
C28 C27 C26 . . 108.5(3) ?
C28 C27 H27A . . 110.0 ?
C26 C27 H27A . . 110.0 ?
C28 C27 H27B . . 110.0 ?
C26 C27 H27B . . 110.0 ?
H27A C27 H27B . . 108.4 ?
N2 C28 C30 . . 109.1(3) ?
N2 C28 C29 . . 112.7(3) ?
C30 C28 C29 . . 108.8(3) ?
N2 C28 C27 . . 103.3(3) ?
C30 C28 C27 . . 111.8(3) ?
C29 C28 C27 . . 111.1(3) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C26 . . 116.4(3) ?
C32 C31 H31A . . 108.2 ?
C26 C31 H31A . . 108.2 ?
C32 C31 H31B . . 108.2 ?
C26 C31 H31B . . 108.2 ?
H31A C31 H31B . . 107.3 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 C26 . . 115.9(3) ?
C34 C33 H33A . . 108.3 ?
C26 C33 H33A . . 108.3 ?
C34 C33 H33B . . 108.3 ?
C26 C33 H33B . . 108.3 ?
H33A C33 H33B . . 107.4 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C40 . . 119.2(3) ?
C36 C35 N2 . . 123.4(3) ?
C40 C35 N2 . . 117.4(3) ?
C37 C36 C35 . . 118.4(4) ?
C37 C36 C44 . . 118.3(4) ?
C35 C36 C44 . . 123.3(3) ?
C38 C37 C36 . . 122.5(4) ?
C38 C37 H37 . . 118.8 ?
C36 C37 H37 . . 118.8 ?
C39 C38 C37 . . 118.6(4) ?
C39 C38 H38 . . 120.7 ?
C37 C38 H38 . . 120.7 ?
C38 C39 C40 . . 121.0(4) ?
C38 C39 H39 . . 119.5 ?
C40 C39 H39 . . 119.5 ?
C39 C40 C35 . . 120.2(4) ?
C39 C40 C41 . . 117.4(3) ?
C35 C40 C41 . . 122.4(3) ?
C40 C41 C42 . . 112.9(3) ?
C40 C41 C43 . . 110.4(3) ?
C42 C41 C43 . . 110.6(3) ?
C40 C41 H41 . . 107.6 ?
C42 C41 H41 . . 107.6 ?
C43 C41 H41 . . 107.6 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
H43C C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43C C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C36 C44 C45 . . 110.6(3) ?
C36 C44 C46 . . 112.5(3) ?
C45 C44 C46 . . 110.2(3) ?
C36 C44 H44 . . 107.8 ?
C45 C44 H44 . . 107.8 ?
C46 C44 H44 . . 107.8 ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O5 C47 O6 . . 115.4(3) ?
O5 C47 C48 . . 122.0(4) ?
O6 C47 C48 . . 122.6(4) ?
C47 C48 N3 . . 121.3(4) ?
C47 C48 C49 . . 127.8(4) ?
N3 C48 C49 . . 110.2(3) ?
C50 C49 C48 . . 101.6(3) ?
C50 C49 C56 . . 109.2(3) ?
C48 C49 C56 . . 111.8(3) ?
C50 C49 C54 . . 114.1(3) ?
C48 C49 C54 . . 110.8(3) ?
C56 C49 C54 . . 109.1(3) ?
C49 C50 C51 . . 107.1(3) ?
C49 C50 H50A . . 110.3 ?
C51 C50 H50A . . 110.3 ?
C49 C50 H50B . . 110.3 ?
C51 C50 H50B . . 110.3 ?
H50A C50 H50B . . 108.6 ?
N3 C51 C53 . . 110.7(3) ?
N3 C51 C52 . . 112.0(3) ?
C53 C51 C52 . . 109.6(3) ?
N3 C51 C50 . . 102.2(3) ?
C53 C51 C50 . . 110.8(4) ?
C52 C51 C50 . . 111.3(3) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C55 C54 C49 . . 117.4(3) ?
C55 C54 H54A . . 108.0 ?
C49 C54 H54A . . 108.0 ?
C55 C54 H54B . . 108.0 ?
C49 C54 H54B . . 108.0 ?
H54A C54 H54B . . 107.2 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C57 C56 C49 . . 116.5(4) ?
C57 C56 H56A . . 108.2 ?
C49 C56 H56A . . 108.2 ?
C57 C56 H56B . . 108.2 ?
C49 C56 H56B . . 108.2 ?
H56A C56 H56B . . 107.3 ?
C56 C57 H57A . . 109.5 ?
C56 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C56 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C59 C58 N3 . . 119.3(4) ?
C59 C58 C63 . . 118.8(4) ?
N3 C58 C63 . . 121.9(4) ?
C60 C59 C58 . . 119.9(4) ?
C60 C59 C67 . . 118.5(4) ?
C58 C59 C67 . . 121.6(4) ?
C61 C60 C59 . . 121.5(4) ?
C61 C60 H60 . . 119.3 ?
C59 C60 H60 . . 119.3 ?
C62 C61 C60 . . 119.0(4) ?
C62 C61 H61 . . 120.5 ?
C60 C61 H61 . . 120.5 ?
C61 C62 C63 . . 122.0(4) ?
C61 C62 Na4 . . 80.0(2) ?
C63 C62 Na4 . . 78.0(2) ?
C61 C62 H62 . . 119.0 ?
C63 C62 H62 . . 119.0 ?
Na4 C62 H62 . . 113.2 ?
C62 C63 C58 . . 118.8(4) ?
C62 C63 C64 . . 119.1(4) ?
C58 C63 C64 . . 122.1(4) ?
C62 C63 Na4 . . 75.9(2) ?
C58 C63 Na4 . . 77.6(2) ?
C64 C63 Na4 . . 116.9(2) ?
C63 C64 C65 . . 113.2(4) ?
C63 C64 C66 . . 110.7(4) ?
C65 C64 C66 . . 110.7(4) ?
C63 C64 H64 . . 107.3 ?
C65 C64 H64 . . 107.3 ?
C66 C64 H64 . . 107.3 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C64 C66 H66A . . 109.5 ?
C64 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C64 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C69 C67 C59 . . 111.7(4) ?
C69 C67 C68 . . 110.9(4) ?
C59 C67 C68 . . 110.5(3) ?
C69 C67 H67 . . 107.8 ?
C59 C67 H67 . . 107.8 ?
C68 C67 H67 . . 107.8 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
O8 C70 O7 . . 115.9(3) ?
O8 C70 C71 . . 121.0(3) ?
O7 C70 C71 . . 123.0(3) ?
C70 C71 N4 . . 119.3(3) ?
C70 C71 C72 . . 129.0(3) ?
N4 C71 C72 . . 111.7(3) ?
C71 C72 C77 . . 110.0(3) ?
C71 C72 C73 . . 101.4(3) ?
C77 C72 C73 . . 110.3(3) ?
C71 C72 C79 . . 113.8(3) ?
C77 C72 C79 . . 107.1(3) ?
C73 C72 C79 . . 114.1(3) ?
C74 C73 C72 . . 107.9(3) ?
C74 C73 H73A . . 110.1 ?
C72 C73 H73A . . 110.1 ?
C74 C73 H73B . . 110.1 ?
C72 C73 H73B . . 110.1 ?
H73A C73 H73B . . 108.4 ?
N4 C74 C75 . . 112.9(3) ?
N4 C74 C76 . . 109.4(3) ?
C75 C74 C76 . . 109.1(3) ?
N4 C74 C73 . . 103.6(3) ?
C75 C74 C73 . . 110.2(3) ?
C76 C74 C73 . . 111.6(3) ?
C74 C75 H75A . . 109.5 ?
C74 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C74 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C74 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C74 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C78 C77 C72 . . 117.0(4) ?
C78 C77 H77A . . 108.0 ?
C72 C77 H77A . . 108.0 ?
C78 C77 H77B . . 108.0 ?
C72 C77 H77B . . 108.0 ?
H77A C77 H77B . . 107.3 ?
C77 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C77 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C80 C79 C72 . . 118.0(3) ?
C80 C79 H79A . . 107.8 ?
C72 C79 H79A . . 107.8 ?
C80 C79 H79B . . 107.8 ?
C72 C79 H79B . . 107.8 ?
H79A C79 H79B . . 107.1 ?
C79 C80 H80A . . 109.5 ?
C79 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
C79 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
C86 C81 C82 . . 118.9(3) ?
C86 C81 N4 . . 123.4(3) ?
C82 C81 N4 . . 117.7(3) ?
C83 C82 C81 . . 119.5(4) ?
C83 C82 C90 . . 117.7(4) ?
C81 C82 C90 . . 122.7(3) ?
C84 C83 C82 . . 121.6(4) ?
C84 C83 H83 . . 119.2 ?
C82 C83 H83 . . 119.2 ?
C83 C84 C85 . . 119.0(4) ?
C83 C84 H84 . . 120.5 ?
C85 C84 H84 . . 120.5 ?
C84 C85 C86 . . 121.9(4) ?
C84 C85 H85 . . 119.1 ?
C86 C85 H85 . . 119.1 ?
C85 C86 C81 . . 119.0(4) ?
C85 C86 C87 . . 116.9(4) ?
C81 C86 C87 . . 124.1(3) ?
C86 C87 C89 . . 110.1(3) ?
C86 C87 C88 . . 112.1(3) ?
C89 C87 C88 . . 110.2(4) ?
C86 C87 H87 . . 108.1 ?
C89 C87 H87 . . 108.1 ?
C88 C87 H87 . . 108.1 ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C87 C89 H89A . . 109.5 ?
C87 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C87 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C82 C90 C91 . . 112.2(3) ?
C82 C90 C92 . . 110.3(3) ?
C91 C90 C92 . . 109.4(4) ?
C82 C90 H90 . . 108.3 ?
C91 C90 H90 . . 108.3 ?
C92 C90 H90 . . 108.3 ?
C90 C91 H91A . . 109.5 ?
C90 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C90 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C90 C92 H92A . . 109.5 ?
C90 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C90 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
O9 C93 O10 . . 113.9(3) ?
O9 C93 C94 . . 122.7(3) ?
O10 C93 C94 . . 123.3(3) ?
C93 C94 N5 . . 121.6(3) ?
C93 C94 C95 . . 128.0(3) ?
N5 C94 C95 . . 109.3(3) ?
C102 C95 C94 . . 111.9(4) ?
C102 C95 C96 . . 113.1(4) ?
C94 C95 C96 . . 101.9(3) ?
C102 C95 C100 . . 112.0(4) ?
C94 C95 C100 . . 113.6(4) ?
C96 C95 C100 . . 103.6(4) ?
C95 C96 C97 . . 108.6(3) ?
C95 C96 H96A . . 110.0 ?
C97 C96 H96A . . 110.0 ?
C95 C96 H96B . . 110.0 ?
C97 C96 H96B . . 110.0 ?
H96A C96 H96B . . 108.3 ?
N5 C97 C98 . . 112.2(4) ?
N5 C97 C96 . . 102.2(3) ?
C98 C97 C96 . . 111.9(4) ?
N5 C97 C99 . . 110.7(4) ?
C98 C97 C99 . . 110.4(4) ?
C96 C97 C99 . . 109.2(4) ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97 C99 H99A . . 109.5 ?
C97 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C97 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C101 C100 C95 . . 121.2(5) ?
C101 C100 H10C . . 107.0 ?
C95 C100 H10C . . 107.0 ?
C101 C100 H10D . . 107.0 ?
C95 C100 H10D . . 107.0 ?
H10C C100 H10D . . 106.8 ?
C100 C101 H10G . . 109.5 ?
C100 C101 H10F . . 109.5 ?
H10G C101 H10F . . 109.5 ?
C100 C101 H10E . . 109.5 ?
H10G C101 H10E . . 109.5 ?
H10F C101 H10E . . 109.5 ?
C95 C102 C103 . . 117.7(4) ?
C95 C102 H10H . . 107.9 ?
C103 C102 H10H . . 107.9 ?
C95 C102 H10I . . 107.9 ?
C103 C102 H10I . . 107.9 ?
H10H C102 H10I . . 107.2 ?
C102 C103 H10J . . 109.5 ?
C102 C103 H10K . . 109.5 ?
H10J C103 H10K . . 109.5 ?
C102 C103 H10L . . 109.5 ?
H10J C103 H10L . . 109.5 ?
H10K C103 H10L . . 109.5 ?
C105 C104 C109 . . 119.2(3) ?
C105 C104 N5 . . 121.6(3) ?
C109 C104 N5 . . 119.2(4) ?
C106 C105 C104 . . 119.7(4) ?
C106 C105 C113 . . 117.8(4) ?
C104 C105 C113 . . 122.5(4) ?
C107 C106 C105 . . 121.2(4) ?
C107 C106 H106 . . 119.4 ?
C105 C106 H106 . . 119.4 ?
C108 C107 C106 . . 118.8(4) ?
C108 C107 Na9 . . 77.4(2) ?
C106 C107 Na9 . . 83.5(2) ?
C108 C107 H107 . . 120.6 ?
C106 C107 H107 . . 120.6 ?
Na9 C107 H107 . . 109.0 ?
C107 C108 C109 . . 122.0(4) ?
C107 C108 H108 . . 119.0 ?
C109 C108 H108 . . 119.0 ?
C108 C109 C104 . . 118.9(4) ?
C108 C109 C110 . . 118.7(4) ?
C104 C109 C110 . . 122.4(3) ?
C109 C110 C111 . . 111.9(4) ?
C109 C110 C112 . . 112.2(3) ?
C111 C110 C112 . . 109.9(4) ?
C109 C110 H110 . . 107.5 ?
C111 C110 H110 . . 107.5 ?
C112 C110 H110 . . 107.5 ?
C110 C111 H11D . . 109.5 ?
C110 C111 H11E . . 109.5 ?
H11D C111 H11E . . 109.5 ?
C110 C111 H11F . . 109.5 ?
H11D C111 H11F . . 109.5 ?
H11E C111 H11F . . 109.5 ?
C110 C112 H11G . . 109.5 ?
C110 C112 H11H . . 109.5 ?
H11G C112 H11H . . 109.5 ?
C110 C112 H11I . . 109.5 ?
H11G C112 H11I . . 109.5 ?
H11H C112 H11I . . 109.5 ?
C105 C113 C115 . . 111.0(4) ?
C105 C113 C114 . . 112.0(4) ?
C115 C113 C114 . . 110.8(4) ?
C105 C113 H113 . . 107.6 ?
C115 C113 H113 . . 107.6 ?
C114 C113 H113 . . 107.6 ?
C113 C114 H11J . . 109.5 ?
C113 C114 H11K . . 109.5 ?
H11J C114 H11K . . 109.5 ?
C113 C114 H11L . . 109.5 ?
H11J C114 H11L . . 109.5 ?
H11K C114 H11L . . 109.5 ?
C113 C115 H11M . . 109.5 ?
C113 C115 H11N . . 109.5 ?
H11M C115 H11N . . 109.5 ?
C113 C115 H11O . . 109.5 ?
H11M C115 H11O . . 109.5 ?
H11N C115 H11O . . 109.5 ?
O11 C116 C117 . . 123.2(3) ?
O11 C116 O12 . . 114.8(3) ?
C117 C116 O12 . . 122.0(3) ?
C116 C117 N6 . . 120.9(3) ?
C116 C117 C118 . . 128.2(3) ?
N6 C117 C118 . . 109.8(3) ?
C117 C118 C119 . . 101.8(3) ?
C117 C118 C125 . . 112.1(3) ?
C119 C118 C125 . . 109.9(3) ?
C117 C118 C123 . . 110.6(3) ?
C119 C118 C123 . . 113.3(3) ?
C125 C118 C123 . . 109.0(3) ?
C120 C119 C118 . . 107.5(3) ?
C120 C119 H11P . . 110.2 ?
C118 C119 H11P . . 110.2 ?
C120 C119 H11Q . . 110.2 ?
C118 C119 H11Q . . 110.2 ?
H11P C119 H11Q . . 108.5 ?
N6 C120 C121 . . 113.2(3) ?
N6 C120 C122 . . 110.8(3) ?
C121 C120 C122 . . 109.5(3) ?
N6 C120 C119 . . 102.4(3) ?
C121 C120 C119 . . 110.8(4) ?
C122 C120 C119 . . 109.9(3) ?
C120 C121 H12A . . 109.5 ?
C120 C121 H12B . . 109.5 ?
H12A C121 H12B . . 109.5 ?
C120 C121 H12C . . 109.5 ?
H12A C121 H12C . . 109.5 ?
H12B C121 H12C . . 109.5 ?
C120 C122 H12D . . 109.5 ?
C120 C122 H12E . . 109.5 ?
H12D C122 H12E . . 109.5 ?
C120 C122 H12F . . 109.5 ?
H12D C122 H12F . . 109.5 ?
H12E C122 H12F . . 109.5 ?
C124 C123 C118 . . 117.7(3) ?
C124 C123 H12G . . 107.9 ?
C118 C123 H12G . . 107.9 ?
C124 C123 H12H . . 107.9 ?
C118 C123 H12H . . 107.9 ?
H12G C123 H12H . . 107.2 ?
C123 C124 H12I . . 109.5 ?
C123 C124 H12J . . 109.5 ?
H12I C124 H12J . . 109.5 ?
C123 C124 H12K . . 109.5 ?
H12I C124 H12K . . 109.5 ?
H12J C124 H12K . . 109.5 ?
C126 C125 C118 . . 117.0(4) ?
C126 C125 H12L . . 108.0 ?
C118 C125 H12L . . 108.0 ?
C126 C125 H12M . . 108.0 ?
C118 C125 H12M . . 108.0 ?
H12L C125 H12M . . 107.3 ?
C125 C126 H12N . . 109.5 ?
C125 C126 H12O . . 109.5 ?
H12N C126 H12O . . 109.5 ?
C125 C126 H12P . . 109.5 ?
H12N C126 H12P . . 109.5 ?
H12O C126 H12P . . 109.5 ?
C132 C127 C128 . . 118.9(4) ?
C132 C127 N6 . . 122.8(4) ?
C128 C127 N6 . . 118.3(4) ?
C129 C128 C127 . . 119.5(5) ?
C129 C128 C136 . . 117.7(4) ?
C127 C128 C136 . . 122.8(3) ?
C130 C129 C128 . . 121.4(5) ?
C130 C129 H129 . . 119.3 ?
C128 C129 H129 . . 119.3 ?
C131 C130 C129 . . 119.0(5) ?
C131 C130 H130 . . 120.5 ?
C129 C130 H130 . . 120.5 ?
C130 C131 C132 . . 121.9(5) ?
C130 C131 H131 . . 119.0 ?
C132 C131 H131 . . 119.0 ?
C131 C132 C127 . . 119.2(5) ?
C131 C132 C133 . . 118.4(5) ?
C127 C132 C133 . . 122.3(4) ?
C132 C133 C135 . . 111.1(5) ?
C132 C133 C134 . . 113.2(4) ?
C135 C133 C134 . . 110.8(4) ?
C132 C133 H133 . . 107.2 ?
C135 C133 H133 . . 107.2 ?
C134 C133 H133 . . 107.2 ?
C133 C134 H13A . . 109.5 ?
C133 C134 H13B . . 109.5 ?
H13A C134 H13B . . 109.5 ?
C133 C134 H13C . . 109.5 ?
H13A C134 H13C . . 109.5 ?
H13B C134 H13C . . 109.5 ?
C133 C135 H13D . . 109.5 ?
C133 C135 H13E . . 109.5 ?
H13D C135 H13E . . 109.5 ?
C133 C135 H13F . . 109.5 ?
H13D C135 H13F . . 109.5 ?
H13E C135 H13F . . 109.5 ?
C128 C136 C138 . . 111.0(4) ?
C128 C136 C137 . . 112.7(4) ?
C138 C136 C137 . . 110.7(4) ?
C128 C136 H136 . . 107.4 ?
C138 C136 H136 . . 107.4 ?
C137 C136 H136 . . 107.4 ?
C136 C137 H13G . . 109.5 ?
C136 C137 H13H . . 109.5 ?
H13G C137 H13H . . 109.5 ?
C136 C137 H13I . . 109.5 ?
H13G C137 H13I . . 109.5 ?
H13H C137 H13I . . 109.5 ?
C136 C138 H13J . . 109.5 ?
C136 C138 H13K . . 109.5 ?
H13J C138 H13K . . 109.5 ?
C136 C138 H13L . . 109.5 ?
H13J C138 H13L . . 109.5 ?
H13K C138 H13L . . 109.5 ?
C140 C139 H13M . . 109.5 ?
C140 C139 H13N . . 109.5 ?
H13M C139 H13N . . 109.5 ?
C140 C139 H13O . . 109.5 ?
H13M C139 H13O . . 109.5 ?
H13N C139 H13O . . 109.5 ?
C139 C140 C141 . . 114.8(7) ?
C139 C140 H14A . . 108.6 ?
C141 C140 H14A . . 108.6 ?
C139 C140 H14B . . 108.6 ?
C141 C140 H14B . . 108.6 ?
H14A C140 H14B . . 107.5 ?
C142 C141 C140 . . 119.9(6) ?
C142 C141 H14C . . 107.3 ?
C140 C141 H14C . . 107.3 ?
C142 C141 H14D . . 107.3 ?
C140 C141 H14D . . 107.3 ?
H14C C141 H14D . . 106.9 ?
C141 C142 C143 . . 119.8(7) ?
C141 C142 H14E . . 107.4 ?
C143 C142 H14E . . 107.4 ?
C141 C142 H14F . . 107.4 ?
C143 C142 H14F . . 107.4 ?
H14E C142 H14F . . 106.9 ?
C142 C143 C144 . . 126.9(8) ?
C142 C143 H14G . . 105.6 ?
C144 C143 H14G . . 105.6 ?
C142 C143 H14H . . 105.6 ?
C144 C143 H14H . . 105.6 ?
H14G C143 H14H . . 106.1 ?
C143 C144 H14I . . 109.5 ?
C143 C144 H14J . . 109.5 ?
H14I C144 H14J . . 109.5 ?
C143 C144 H14K . . 109.5 ?
H14I C144 H14K . . 109.5 ?
H14J C144 H14K . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Na2 O2 C1 O1 . . . . -113.8(5) ?
Na1 O2 C1 O1 . . . . 44.6(3) ?
Na3 O2 C1 O1 . . . . -33.5(3) ?
Na2 O2 C1 C2 . . . . 63.5(6) ?
Na1 O2 C1 C2 . . . . -138.1(3) ?
Na3 O2 C1 C2 . . . . 143.8(3) ?
Na12 O1 C1 O2 . . . . 106.8(4) ?
Na11 O1 C1 O2 . . . . -98.8(3) ?
Na3 O1 C1 O2 . . . . 35.0(3) ?
Na1 O1 C1 O2 . . . . -36.6(3) ?
Na12 O1 C1 C2 . . . . -70.5(6) ?
Na11 O1 C1 C2 . . . . 83.9(4) ?
Na3 O1 C1 C2 . . . . -142.2(3) ?
Na1 O1 C1 C2 . . . . 146.2(4) ?
O2 C1 C2 N1 . . . . 11.9(6) ?
O1 C1 C2 N1 . . . . -171.0(3) ?
O2 C1 C2 C3 . . . . -179.4(3) ?
O1 C1 C2 C3 . . . . -2.4(6) ?
C12 N1 C2 C1 . . . . -43.0(5) ?
C5 N1 C2 C1 . . . . 147.4(4) ?
C12 N1 C2 C3 . . . . 146.3(3) ?
C5 N1 C2 C3 . . . . -23.3(4) ?
C1 C2 C3 C8 . . . . -45.8(5) ?
N1 C2 C3 C8 . . . . 124.2(3) ?
C1 C2 C3 C4 . . . . -166.6(4) ?
N1 C2 C3 C4 . . . . 3.4(4) ?
C1 C2 C3 C10 . . . . 80.5(5) ?
N1 C2 C3 C10 . . . . -109.5(3) ?
C8 C3 C4 C5 . . . . -104.3(4) ?
C2 C3 C4 C5 . . . . 16.5(4) ?
C10 C3 C4 C5 . . . . 133.7(3) ?
C12 N1 C5 C7 . . . . -17.6(5) ?
C2 N1 C5 C7 . . . . 152.2(3) ?
C12 N1 C5 C4 . . . . -137.5(3) ?
C2 N1 C5 C4 . . . . 32.4(4) ?
C12 N1 C5 C6 . . . . 105.8(4) ?
C2 N1 C5 C6 . . . . -84.3(4) ?
C3 C4 C5 N1 . . . . -29.7(4) ?
C3 C4 C5 C7 . . . . -149.6(3) ?
C3 C4 C5 C6 . . . . 89.5(4) ?
C4 C3 C8 C9 . . . . -60.9(5) ?
C2 C3 C8 C9 . . . . -175.5(4) ?
C10 C3 C8 C9 . . . . 57.9(5) ?
C8 C3 C10 C11 . . . . 61.9(5) ?
C4 C3 C10 C11 . . . . -175.5(4) ?
C2 C3 C10 C11 . . . . -65.0(5) ?
C2 N1 C12 C17 . . . . -76.5(4) ?
C5 N1 C12 C17 . . . . 91.7(4) ?
C2 N1 C12 C13 . . . . 105.8(4) ?
C5 N1 C12 C13 . . . . -86.0(4) ?
C17 C12 C13 C14 . . . . 2.9(5) ?
N1 C12 C13 C14 . . . . -179.4(3) ?
C17 C12 C13 C21 . . . . -176.2(3) ?
N1 C12 C13 C21 . . . . 1.5(5) ?
C12 C13 C14 C15 . . . . -0.6(6) ?
C21 C13 C14 C15 . . . . 178.6(4) ?
C13 C14 C15 C16 . . . . -1.6(6) ?
C14 C15 C16 C17 . . . . 1.5(6) ?
C15 C16 C17 C12 . . . . 0.8(6) ?
C15 C16 C17 C18 . . . . -177.8(4) ?
C13 C12 C17 C16 . . . . -3.0(5) ?
N1 C12 C17 C16 . . . . 179.3(3) ?
C13 C12 C17 C18 . . . . 175.6(3) ?
N1 C12 C17 C18 . . . . -2.1(5) ?
C16 C17 C18 C20 . . . . -77.2(5) ?
C12 C17 C18 C20 . . . . 104.2(4) ?
C16 C17 C18 C19 . . . . 47.6(5) ?
C12 C17 C18 C19 . . . . -131.0(4) ?
C14 C13 C21 C22 . . . . 57.3(5) ?
C12 C13 C21 C22 . . . . -123.6(4) ?
C14 C13 C21 C23 . . . . -66.1(4) ?
C12 C13 C21 C23 . . . . 113.0(4) ?
Na4 O3 C24 O4 . . . . 87.7(4) ?
Na3 O3 C24 O4 . . . . -17.9(3) ?
Na2 O3 C24 O4 . . . . -108.3(3) ?
Na4 O3 C24 C25 . . . . -92.7(4) ?
Na3 O3 C24 C25 . . . . 161.6(3) ?
Na2 O3 C24 C25 . . . . 71.3(3) ?
Na6 O4 C24 O3 . . . . -161.3(3) ?
Na5 O4 C24 O3 . . . . -57.6(3) ?
Na1 O4 C24 O3 . . . . 89.6(3) ?
Na3 O4 C24 O3 . . . . 16.0(3) ?
Na6 O4 C24 C25 . . . . 19.1(6) ?
Na5 O4 C24 C25 . . . . 122.9(3) ?
Na1 O4 C24 C25 . . . . -89.9(3) ?
Na3 O4 C24 C25 . . . . -163.5(3) ?
O3 C24 C25 N2 . . . . 2.8(5) ?
O4 C24 C25 N2 . . . . -177.7(3) ?
O3 C24 C25 C26 . . . . -173.4(3) ?
O4 C24 C25 C26 . . . . 6.2(6) ?
C35 N2 C25 C24 . . . . 54.1(5) ?
C28 N2 C25 C24 . . . . -163.0(3) ?
C35 N2 C25 C26 . . . . -129.1(3) ?
C28 N2 C25 C26 . . . . 13.8(4) ?
C24 C25 C26 C31 . . . . 63.5(5) ?
N2 C25 C26 C31 . . . . -112.9(3) ?
C24 C25 C26 C27 . . . . -179.6(4) ?
N2 C25 C26 C27 . . . . 4.0(4) ?
C24 C25 C26 C33 . . . . -57.5(5) ?
N2 C25 C26 C33 . . . . 126.1(3) ?
C25 C26 C27 C28 . . . . -19.8(4) ?
C31 C26 C27 C28 . . . . 97.5(3) ?
C33 C26 C27 C28 . . . . -142.1(3) ?
C35 N2 C28 C30 . . . . -123.6(3) ?
C25 N2 C28 C30 . . . . 93.7(3) ?
C35 N2 C28 C29 . . . . -2.6(5) ?
C25 N2 C28 C29 . . . . -145.3(3) ?
C35 N2 C28 C27 . . . . 117.3(3) ?
C25 N2 C28 C27 . . . . -25.3(4) ?
C26 C27 C28 N2 . . . . 28.3(4) ?
C26 C27 C28 C30 . . . . -88.8(4) ?
C26 C27 C28 C29 . . . . 149.4(3) ?
C25 C26 C31 C32 . . . . -179.1(3) ?
C27 C26 C31 C32 . . . . 69.9(4) ?
C33 C26 C31 C32 . . . . -54.3(4) ?
C25 C26 C33 C34 . . . . -134.9(3) ?
C31 C26 C33 C34 . . . . 102.1(4) ?
C27 C26 C33 C34 . . . . -20.0(5) ?
C25 N2 C35 C36 . . . . 50.9(5) ?
C28 N2 C35 C36 . . . . -87.6(4) ?
C25 N2 C35 C40 . . . . -128.4(3) ?
C28 N2 C35 C40 . . . . 93.1(4) ?
C40 C35 C36 C37 . . . . 1.1(5) ?
N2 C35 C36 C37 . . . . -178.2(3) ?
C40 C35 C36 C44 . . . . -178.9(3) ?
N2 C35 C36 C44 . . . . 1.8(6) ?
C35 C36 C37 C38 . . . . -2.6(6) ?
C44 C36 C37 C38 . . . . 177.4(4) ?
C36 C37 C38 C39 . . . . 1.6(6) ?
C37 C38 C39 C40 . . . . 0.9(6) ?
C38 C39 C40 C35 . . . . -2.3(6) ?
C38 C39 C40 C41 . . . . 175.5(4) ?
C36 C35 C40 C39 . . . . 1.3(5) ?
N2 C35 C40 C39 . . . . -179.4(3) ?
C36 C35 C40 C41 . . . . -176.4(3) ?
N2 C35 C40 C41 . . . . 3.0(5) ?
C39 C40 C41 C42 . . . . 66.4(4) ?
C35 C40 C41 C42 . . . . -115.9(4) ?
C39 C40 C41 C43 . . . . -58.0(5) ?
C35 C40 C41 C43 . . . . 119.7(4) ?
C37 C36 C44 C45 . . . . 66.6(5) ?
C35 C36 C44 C45 . . . . -113.4(4) ?
C37 C36 C44 C46 . . . . -57.0(5) ?
C35 C36 C44 C46 . . . . 122.9(4) ?
Na4 O5 C47 O6 . . . . 106.5(4) ?
Na5 O5 C47 O6 . . . . -32.6(3) ?
Na3 O5 C47 O6 . . . . 36.1(3) ?
Na4 O5 C47 C48 . . . . -70.3(5) ?
Na5 O5 C47 C48 . . . . 150.6(3) ?
Na3 O5 C47 C48 . . . . -140.7(4) ?
Na12 O6 C47 O5 . . . . -127.1(4) ?
Na7 O6 C47 O5 . . . . 91.2(3) ?
Na3 O6 C47 O5 . . . . -43.0(3) ?
Na5 O6 C47 O5 . . . . 24.9(3) ?
Na12 O6 C47 C48 . . . . 49.7(6) ?
Na7 O6 C47 C48 . . . . -92.1(4) ?
Na3 O6 C47 C48 . . . . 133.8(3) ?
Na5 O6 C47 C48 . . . . -158.3(4) ?
O5 C47 C48 N3 . . . . -7.0(6) ?
O6 C47 C48 N3 . . . . 176.4(3) ?
O5 C47 C48 C49 . . . . -176.6(3) ?
O6 C47 C48 C49 . . . . 6.8(6) ?
C58 N3 C48 C47 . . . . 45.7(5) ?
C51 N3 C48 C47 . . . . -161.4(3) ?
C58 N3 C48 C49 . . . . -143.0(3) ?
C51 N3 C48 C49 . . . . 9.9(4) ?
C47 C48 C49 C50 . . . . -179.5(4) ?
N3 C48 C49 C50 . . . . 9.9(4) ?
C47 C48 C49 C56 . . . . -63.2(5) ?
N3 C48 C49 C56 . . . . 126.2(3) ?
C47 C48 C49 C54 . . . . 58.8(5) ?
N3 C48 C49 C54 . . . . -111.8(4) ?
C48 C49 C50 C51 . . . . -25.1(4) ?
C56 C49 C50 C51 . . . . -143.3(3) ?
C54 C49 C50 C51 . . . . 94.3(4) ?
C58 N3 C51 C53 . . . . -114.0(4) ?
C48 N3 C51 C53 . . . . 93.2(4) ?
C58 N3 C51 C52 . . . . 8.7(5) ?
C48 N3 C51 C52 . . . . -144.0(3) ?
C58 N3 C51 C50 . . . . 127.9(4) ?
C48 N3 C51 C50 . . . . -24.8(4) ?
C49 C50 C51 N3 . . . . 31.2(4) ?
C49 C50 C51 C53 . . . . -86.9(4) ?
C49 C50 C51 C52 . . . . 150.9(3) ?
C50 C49 C54 C55 . . . . 30.8(5) ?
C48 C49 C54 C55 . . . . 144.8(4) ?
C56 C49 C54 C55 . . . . -91.6(4) ?
C50 C49 C56 C57 . . . . -67.1(5) ?
C48 C49 C56 C57 . . . . -178.8(4) ?
C54 C49 C56 C57 . . . . 58.2(5) ?
C48 N3 C58 C59 . . . . -121.0(4) ?
C51 N3 C58 C59 . . . . 89.6(4) ?
C48 N3 C58 C63 . . . . 58.8(5) ?
C51 N3 C58 C63 . . . . -90.6(5) ?
N3 C58 C59 C60 . . . . -177.7(3) ?
C63 C58 C59 C60 . . . . 2.5(5) ?
N3 C58 C59 C67 . . . . 4.9(5) ?
C63 C58 C59 C67 . . . . -174.9(3) ?
C58 C59 C60 C61 . . . . -3.0(6) ?
C67 C59 C60 C61 . . . . 174.4(4) ?
C59 C60 C61 C62 . . . . 0.5(6) ?
C60 C61 C62 C63 . . . . 2.5(6) ?
C60 C61 C62 Na4 . . . . -66.4(4) ?
C61 C62 C63 C58 . . . . -3.0(6) ?
Na4 C62 C63 C58 . . . . 67.0(3) ?
C61 C62 C63 C64 . . . . 176.8(4) ?
Na4 C62 C63 C64 . . . . -113.2(3) ?
C61 C62 C63 Na4 . . . . -70.0(4) ?
C59 C58 C63 C62 . . . . 0.4(5) ?
N3 C58 C63 C62 . . . . -179.4(3) ?
C59 C58 C63 C64 . . . . -179.3(3) ?
N3 C58 C63 C64 . . . . 0.9(6) ?
C59 C58 C63 Na4 . . . . 66.6(3) ?
N3 C58 C63 Na4 . . . . -113.2(3) ?
C62 C63 C64 C65 . . . . -47.5(5) ?
C58 C63 C64 C65 . . . . 132.3(4) ?
Na4 C63 C64 C65 . . . . -135.8(3) ?
C62 C63 C64 C66 . . . . 77.4(5) ?
C58 C63 C64 C66 . . . . -102.8(4) ?
Na4 C63 C64 C66 . . . . -10.9(4) ?
C60 C59 C67 C69 . . . . 65.3(5) ?
C58 C59 C67 C69 . . . . -117.3(4) ?
C60 C59 C67 C68 . . . . -58.8(5) ?
C58 C59 C67 C68 . . . . 118.6(4) ?
Na10 O8 C70 O7 . . . . -22.8(3) ?
Na8 O8 C70 O7 . . . . 90.3(3) ?
Na9 O8 C70 O7 . . . . -110.5(3) ?
Na10 O8 C70 C71 . . . . 157.7(3) ?
Na8 O8 C70 C71 . . . . -89.2(4) ?
Na9 O8 C70 C71 . . . . 70.0(3) ?
Na5 O7 C70 O8 . . . . -154.0(3) ?
Na6 O7 C70 O8 . . . . -50.5(3) ?
Na7 O7 C70 O8 . . . . 92.2(3) ?
Na10 O7 C70 O8 . . . . 19.4(3) ?
Na5 O7 C70 C71 . . . . 25.4(7) ?
Na6 O7 C70 C71 . . . . 129.0(3) ?
Na7 O7 C70 C71 . . . . -88.4(4) ?
Na10 O7 C70 C71 . . . . -161.1(3) ?
O8 C70 C71 N4 . . . . 2.5(5) ?
O7 C70 C71 N4 . . . . -177.0(3) ?
O8 C70 C71 C72 . . . . -174.2(3) ?
O7 C70 C71 C72 . . . . 6.3(6) ?
C81 N4 C71 C70 . . . . 53.8(5) ?
C74 N4 C71 C70 . . . . -164.4(3) ?
C81 N4 C71 C72 . . . . -129.0(3) ?
C74 N4 C71 C72 . . . . 12.8(4) ?
C70 C71 C72 C77 . . . . 64.6(5) ?
N4 C71 C72 C77 . . . . -112.3(3) ?
C70 C71 C72 C73 . . . . -178.6(4) ?
N4 C71 C72 C73 . . . . 4.5(4) ?
C70 C71 C72 C79 . . . . -55.6(5) ?
N4 C71 C72 C79 . . . . 127.5(3) ?
C71 C72 C73 C74 . . . . -19.6(4) ?
C77 C72 C73 C74 . . . . 97.0(4) ?
C79 C72 C73 C74 . . . . -142.4(3) ?
C81 N4 C74 C75 . . . . -2.8(5) ?
C71 N4 C74 C75 . . . . -143.5(3) ?
C81 N4 C74 C76 . . . . -124.5(4) ?
C71 N4 C74 C76 . . . . 94.8(4) ?
C81 N4 C74 C73 . . . . 116.4(4) ?
C71 N4 C74 C73 . . . . -24.3(4) ?
C72 C73 C74 N4 . . . . 27.5(4) ?
C72 C73 C74 C75 . . . . 148.5(3) ?
C72 C73 C74 C76 . . . . -90.1(4) ?
C71 C72 C77 C78 . . . . 177.4(3) ?
C73 C72 C77 C78 . . . . 66.3(5) ?
C79 C72 C77 C78 . . . . -58.4(4) ?
C71 C72 C79 C80 . . . . -133.1(3) ?
C77 C72 C79 C80 . . . . 105.0(4) ?
C73 C72 C79 C80 . . . . -17.4(5) ?
C71 N4 C81 C86 . . . . 48.2(5) ?
C74 N4 C81 C86 . . . . -88.7(4) ?
C71 N4 C81 C82 . . . . -128.7(4) ?
C74 N4 C81 C82 . . . . 94.3(4) ?
C86 C81 C82 C83 . . . . -2.0(5) ?
N4 C81 C82 C83 . . . . 175.1(3) ?
C86 C81 C82 C90 . . . . -179.1(3) ?
N4 C81 C82 C90 . . . . -1.9(5) ?
C81 C82 C83 C84 . . . . -1.0(6) ?
C90 C82 C83 C84 . . . . 176.2(4) ?
C82 C83 C84 C85 . . . . 2.1(6) ?
C83 C84 C85 C86 . . . . -0.2(6) ?
C84 C85 C86 C81 . . . . -2.8(6) ?
C84 C85 C86 C87 . . . . 176.7(3) ?
C82 C81 C86 C85 . . . . 3.8(5) ?
N4 C81 C86 C85 . . . . -173.2(3) ?
C82 C81 C86 C87 . . . . -175.6(3) ?
N4 C81 C86 C87 . . . . 7.4(5) ?
C85 C86 C87 C89 . . . . 64.8(4) ?
C81 C86 C87 C89 . . . . -115.8(4) ?
C85 C86 C87 C88 . . . . -58.4(5) ?
C81 C86 C87 C88 . . . . 121.0(4) ?
C83 C82 C90 C91 . . . . 65.3(5) ?
C81 C82 C90 C91 . . . . -117.6(4) ?
C83 C82 C90 C92 . . . . -57.0(5) ?
C81 C82 C90 C92 . . . . 120.1(4) ?
Na9 O9 C93 O10 . . . . -113.8(5) ?
Na7 O9 C93 O10 . . . . 55.1(3) ?
Na10 O9 C93 O10 . . . . -27.4(3) ?
Na9 O9 C93 C94 . . . . 64.3(7) ?
Na7 O9 C93 C94 . . . . -126.8(4) ?
Na10 O9 C93 C94 . . . . 150.8(4) ?
Na11 O10 C93 O9 . . . . 100.0(6) ?
Na12 O10 C93 O9 . . . . -102.9(3) ?
Na10 O10 C93 O9 . . . . 28.0(3) ?
Na7 O10 C93 O9 . . . . -42.7(3) ?
Na11 O10 C93 C94 . . . . -78.1(7) ?
Na12 O10 C93 C94 . . . . 78.9(4) ?
Na10 O10 C93 C94 . . . . -150.1(4) ?
Na7 O10 C93 C94 . . . . 139.2(4) ?
O9 C93 C94 N5 . . . . 12.4(6) ?
O10 C93 C94 N5 . . . . -169.6(3) ?
O9 C93 C94 C95 . . . . 179.3(4) ?
O10 C93 C94 C95 . . . . -2.8(7) ?
C104 N5 C94 C93 . . . . -47.1(6) ?
C97 N5 C94 C93 . . . . 157.5(4) ?
C104 N5 C94 C95 . . . . 143.9(4) ?
C97 N5 C94 C95 . . . . -11.6(5) ?
C93 C94 C95 C102 . . . . -53.4(6) ?
N5 C94 C95 C102 . . . . 114.7(4) ?
C93 C94 C95 C96 . . . . -174.6(4) ?
N5 C94 C95 C96 . . . . -6.4(4) ?
C93 C94 C95 C100 . . . . 74.6(6) ?
N5 C94 C95 C100 . . . . -117.2(4) ?
C102 C95 C96 C97 . . . . -98.7(4) ?
C94 C95 C96 C97 . . . . 21.6(5) ?
C100 C95 C96 C97 . . . . 139.8(4) ?
C104 N5 C97 C98 . . . . -10.8(6) ?
C94 N5 C97 C98 . . . . 144.2(4) ?
C104 N5 C97 C96 . . . . -130.8(4) ?
C94 N5 C97 C96 . . . . 24.2(4) ?
C104 N5 C97 C99 . . . . 113.0(4) ?
C94 N5 C97 C99 . . . . -92.0(4) ?
C95 C96 C97 N5 . . . . -28.4(5) ?
C95 C96 C97 C98 . . . . -148.7(4) ?
C95 C96 C97 C99 . . . . 88.8(5) ?
C102 C95 C100 C101 . . . . 66.4(6) ?
C94 C95 C100 C101 . . . . -61.6(6) ?
C96 C95 C100 C101 . . . . -171.4(5) ?
C94 C95 C102 C103 . . . . -164.6(5) ?
C96 C95 C102 C103 . . . . -50.1(7) ?
C100 C95 C102 C103 . . . . 66.6(7) ?
C94 N5 C104 C105 . . . . -56.1(5) ?
C97 N5 C104 C105 . . . . 96.2(5) ?
C94 N5 C104 C109 . . . . 121.9(4) ?
C97 N5 C104 C109 . . . . -85.9(5) ?
C109 C104 C105 C106 . . . . -4.7(6) ?
N5 C104 C105 C106 . . . . 173.3(3) ?
C109 C104 C105 C113 . . . . 174.0(4) ?
N5 C104 C105 C113 . . . . -8.0(6) ?
C104 C105 C106 C107 . . . . 1.7(6) ?
C113 C105 C106 C107 . . . . -177.1(4) ?
C105 C106 C107 C108 . . . . 1.9(6) ?
C105 C106 C107 Na9 . . . . -69.8(4) ?
C106 C107 C108 C109 . . . . -2.6(6) ?
Na9 C107 C108 C109 . . . . 72.6(4) ?
C107 C108 C109 C104 . . . . -0.4(6) ?
C107 C108 C109 C110 . . . . -178.5(4) ?
C105 C104 C109 C108 . . . . 4.0(5) ?
N5 C104 C109 C108 . . . . -174.0(3) ?
C105 C104 C109 C110 . . . . -177.9(4) ?
N5 C104 C109 C110 . . . . 4.1(5) ?
C108 C109 C110 C111 . . . . 57.3(5) ?
C104 C109 C110 C111 . . . . -120.8(4) ?
C108 C109 C110 C112 . . . . -66.9(5) ?
C104 C109 C110 C112 . . . . 115.1(4) ?
C106 C105 C113 C115 . . . . -68.6(5) ?
C104 C105 C113 C115 . . . . 112.7(4) ?
C106 C105 C113 C114 . . . . 55.8(5) ?
C104 C105 C113 C114 . . . . -122.8(4) ?
Na8 O11 C116 C117 . . . . -80.7(5) ?
Na6 O11 C116 C117 . . . . 156.0(3) ?
Na10 O11 C116 C117 . . . . -142.3(4) ?
Na8 O11 C116 O12 . . . . 97.1(4) ?
Na6 O11 C116 O12 . . . . -26.2(3) ?
Na10 O11 C116 O12 . . . . 35.6(3) ?
Na11 O12 C116 O11 . . . . -141.8(3) ?
Na1 O12 C116 O11 . . . . 92.5(3) ?
Na10 O12 C116 O11 . . . . -47.8(3) ?
Na6 O12 C116 O11 . . . . 21.6(3) ?
Na11 O12 C116 C117 . . . . 36.1(6) ?
Na1 O12 C116 C117 . . . . -89.7(4) ?
Na10 O12 C116 C117 . . . . 130.1(3) ?
Na6 O12 C116 C117 . . . . -160.5(4) ?
O11 C116 C117 N6 . . . . -8.2(6) ?
O12 C116 C117 N6 . . . . 174.1(3) ?
O11 C116 C117 C118 . . . . -174.6(4) ?
O12 C116 C117 C118 . . . . 7.7(6) ?
C127 N6 C117 C116 . . . . 51.3(6) ?
C120 N6 C117 C116 . . . . -157.5(4) ?
C127 N6 C117 C118 . . . . -140.1(4) ?
C120 N6 C117 C118 . . . . 11.2(4) ?
C116 C117 C118 C119 . . . . 175.7(4) ?
N6 C117 C118 C119 . . . . 8.1(4) ?
C116 C117 C118 C125 . . . . -66.9(5) ?
N6 C117 C118 C125 . . . . 125.5(4) ?
C116 C117 C118 C123 . . . . 54.9(5) ?
N6 C117 C118 C123 . . . . -112.7(3) ?
C117 C118 C119 C120 . . . . -23.8(4) ?
C125 C118 C119 C120 . . . . -142.8(3) ?
C123 C118 C119 C120 . . . . 95.0(4) ?
C127 N6 C120 C121 . . . . 6.8(6) ?
C117 N6 C120 C121 . . . . -144.7(4) ?
C127 N6 C120 C122 . . . . -116.7(4) ?
C117 N6 C120 C122 . . . . 91.8(4) ?
C127 N6 C120 C119 . . . . 126.1(4) ?
C117 N6 C120 C119 . . . . -25.5(4) ?
C118 C119 C120 N6 . . . . 30.6(4) ?
C118 C119 C120 C121 . . . . 151.5(3) ?
C118 C119 C120 C122 . . . . -87.3(4) ?
C117 C118 C123 C124 . . . . 143.9(4) ?
C119 C118 C123 C124 . . . . 30.3(5) ?
C125 C118 C123 C124 . . . . -92.4(4) ?
C117 C118 C125 C126 . . . . 178.6(4) ?
C119 C118 C125 C126 . . . . -69.0(5) ?
C123 C118 C125 C126 . . . . 55.8(5) ?
C117 N6 C127 C132 . . . . 56.6(5) ?
C120 N6 C127 C132 . . . . -91.3(5) ?
C117 N6 C127 C128 . . . . -123.7(4) ?
C120 N6 C127 C128 . . . . 88.4(5) ?
C132 C127 C128 C129 . . . . 3.0(6) ?
N6 C127 C128 C129 . . . . -176.7(4) ?
C132 C127 C128 C136 . . . . -174.9(4) ?
N6 C127 C128 C136 . . . . 5.4(6) ?
C127 C128 C129 C130 . . . . -4.0(7) ?
C136 C128 C129 C130 . . . . 174.1(5) ?
C128 C129 C130 C131 . . . . 1.7(9) ?
C129 C130 C131 C132 . . . . 1.6(9) ?
C130 C131 C132 C127 . . . . -2.4(8) ?
C130 C131 C132 C133 . . . . 176.4(5) ?
C128 C127 C132 C131 . . . . 0.0(6) ?
N6 C127 C132 C131 . . . . 179.7(4) ?
C128 C127 C132 C133 . . . . -178.7(4) ?
N6 C127 C132 C133 . . . . 1.0(6) ?
C131 C132 C133 C135 . . . . 78.6(6) ?
C127 C132 C133 C135 . . . . -102.6(5) ?
C131 C132 C133 C134 . . . . -46.8(6) ?
C127 C132 C133 C134 . . . . 132.0(5) ?
C129 C128 C136 C138 . . . . -56.9(5) ?
C127 C128 C136 C138 . . . . 121.1(4) ?
C129 C128 C136 C137 . . . . 67.9(5) ?
C127 C128 C136 C137 . . . . -114.1(4) ?
C139 C140 C141 C142 . . . . 179.7(7) ?
C140 C141 C142 C143 . . . . 172.2(8) ?
C141 C142 C143 C144 . . . . 178.0(10) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1991608'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H172 N4 Na4 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1810.45
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   32.0084(5)
_cell_length_b                   32.0084(5)
_cell_length_c                   32.0084(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32793.8(15)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    7905
_cell_measurement_theta_min      3.3822
_cell_measurement_theta_max      68.1933
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.051
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11856

_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus I\mS'
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            42456
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_full        68.28
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          SQUEEZE

_reflns_number_total             5015
_reflns_number_gt                4523
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0739
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1984 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.79868(3) 0.59099(3) 0.96892(3) 0.01547(19) Uani d . . . 1 . .
O O1 0.70569(5) 0.58776(5) 0.95777(5) 0.0176(3) Uani d . . . 1 . .
O O2 0.75701(5) 0.55273(6) 0.92543(6) 0.0243(4) Uani d . . . 1 . .
O O3 0.85771(6) 0.56582(6) 0.93015(6) 0.0229(4) Uani d . . . 1 . .
N N1 0.69706(6) 0.50745(6) 0.87734(6) 0.0149(4) Uani d . . . 1 . .
C C1 0.71866(7) 0.56026(7) 0.93151(7) 0.0143(4) Uani d . . . 1 . .
C C2 0.68770(7) 0.53686(7) 0.90768(7) 0.0146(4) Uani d . . . 1 . .
C C3 0.64076(7) 0.53838(7) 0.91456(7) 0.0163(5) Uani d . . . 1 . .
C C4 0.62518(7) 0.50019(8) 0.88952(7) 0.0191(5) Uani d . . . 1 . .
H H4A 0.619582 0.47652 0.908627 0.023 Uiso calc U . R 1 . .
H H4B 0.598952 0.507191 0.874693 0.023 Uiso calc U . R 1 . .
C C5 0.65914(7) 0.48823(7) 0.85806(7) 0.0169(5) Uani d . . . 1 . .
C C6 0.66251(8) 0.44083(8) 0.85360(8) 0.0220(5) Uani d . . . 1 . .
H H6A 0.686032 0.433952 0.835247 0.033 Uiso calc U . R 1 . .
H H6B 0.636601 0.429845 0.841528 0.033 Uiso calc U . R 1 . .
H H6C 0.667051 0.428277 0.881152 0.033 Uiso calc U . R 1 . .
C C7 0.65046(8) 0.50640(8) 0.81476(8) 0.0209(5) Uani d . . . 1 . .
H H7A 0.647292 0.536777 0.816893 0.031 Uiso calc U . R 1 . .
H H7B 0.624706 0.494213 0.803556 0.031 Uiso calc U . R 1 . .
H H7C 0.673819 0.499858 0.796084 0.031 Uiso calc U . R 1 . .
C C8 0.62308(8) 0.58003(7) 0.89705(8) 0.0188(5) Uani d . . . 1 . .
H H8A 0.635647 0.603489 0.912803 0.023 Uiso calc U . R 1 . .
H H8B 0.631858 0.582839 0.867526 0.023 Uiso calc U . R 1 . .
C C9 0.57541(8) 0.58395(8) 0.89925(8) 0.0242(5) Uani d . . . 1 . .
H H9A 0.562549 0.561283 0.883174 0.036 Uiso calc U . R 1 . .
H H9B 0.566829 0.610905 0.887544 0.036 Uiso calc U . R 1 . .
H H9C 0.566356 0.582156 0.928446 0.036 Uiso calc U . R 1 . .
C C10 0.62814(8) 0.53392(8) 0.96105(8) 0.0201(5) Uani d . . . 1 . .
H H10A 0.633218 0.560902 0.975278 0.024 Uiso calc U . R 1 . .
H H10B 0.597788 0.528156 0.962516 0.024 Uiso calc U . R 1 . .
C C11 0.65125(9) 0.49969(9) 0.98472(8) 0.0276(6) Uani d . . . 1 . .
H H11A 0.646966 0.472851 0.970624 0.041 Uiso calc U . R 1 . .
H H11B 0.640476 0.498018 1.013335 0.041 Uiso calc U . R 1 . .
H H11C 0.681158 0.506184 0.985442 0.041 Uiso calc U . R 1 . .
C C12 0.73710(7) 0.49962(7) 0.85802(7) 0.0144(4) Uani d . . . 1 . .
C C13 0.75180(7) 0.52561(7) 0.82584(7) 0.0168(5) Uani d . . . 1 . .
C C14 0.78768(8) 0.51340(7) 0.80402(8) 0.0191(5) Uani d . . . 1 . .
H H14 0.797496 0.530245 0.781638 0.023 Uiso calc U . R 1 . .
C C15 0.80911(8) 0.47740(8) 0.81432(8) 0.0196(5) Uani d . . . 1 . .
H H15 0.832914 0.469125 0.79864 0.024 Uiso calc U . R 1 . .
C C16 0.79556(8) 0.45349(7) 0.84772(8) 0.0185(5) Uani d . . . 1 . .
H H16 0.810952 0.429335 0.855498 0.022 Uiso calc U . R 1 . .
C C17 0.75981(7) 0.46411(7) 0.87015(7) 0.0166(5) Uani d . . . 1 . .
C C18 0.74855(8) 0.43872(7) 0.90875(8) 0.0186(5) Uani d . . . 1 . .
H H18 0.719469 0.446364 0.917235 0.022 Uiso calc U . R 1 . .
C C19 0.74990(9) 0.39135(8) 0.90116(9) 0.0241(5) Uani d . . . 1 . .
H H19A 0.732695 0.384425 0.876801 0.036 Uiso calc U . R 1 . .
H H19B 0.739059 0.37676 0.925796 0.036 Uiso calc U . R 1 . .
H H19C 0.778806 0.382658 0.896045 0.036 Uiso calc U . R 1 . .
C C20 0.77815(8) 0.45079(9) 0.94450(8) 0.0244(5) Uani d . . . 1 . .
H H20A 0.806727 0.442434 0.937352 0.037 Uiso calc U . R 1 . .
H H20B 0.769478 0.436548 0.970179 0.037 Uiso calc U . R 1 . .
H H20C 0.777152 0.481087 0.948797 0.037 Uiso calc U . R 1 . .
C C21 0.73326(8) 0.56810(8) 0.81567(8) 0.0212(5) Uani d . . . 1 . .
H H21 0.706265 0.571006 0.831122 0.025 Uiso calc U . R 1 . .
C C22 0.72467(9) 0.57449(9) 0.76886(9) 0.0306(6) Uani d . . . 1 . .
H H22A 0.751137 0.574093 0.753478 0.046 Uiso calc U . R 1 . .
H H22B 0.7108 0.601451 0.76462 0.046 Uiso calc U . R 1 . .
H H22C 0.706588 0.551992 0.75864 0.046 Uiso calc U . R 1 . .
C C23 0.76353(9) 0.60198(8) 0.83153(10) 0.0301(6) Uani d . . . 1 . .
H H23A 0.766342 0.59973 0.861935 0.045 Uiso calc U . R 1 . .
H H23B 0.752572 0.62964 0.824312 0.045 Uiso calc U . R 1 . .
H H23C 0.790935 0.598122 0.818434 0.045 Uiso calc U . R 1 . .
C C24 0.84799(8) 0.53557(8) 0.89799(8) 0.0229(5) Uani d . . . 1 . .
H H24A 0.821019 0.542259 0.884413 0.028 Uiso calc U . R 1 . .
H H24B 0.846416 0.507054 0.909857 0.028 Uiso calc U . R 1 . .
C C25 0.88355(8) 0.53894(9) 0.86716(8) 0.0269(6) Uani d . . . 1 . .
H H25A 0.879861 0.563097 0.848201 0.032 Uiso calc U . R 1 . .
H H25B 0.886487 0.51312 0.850385 0.032 Uiso calc U . R 1 . .
C C26 0.92097(9) 0.54518(9) 0.89652(9) 0.0287(6) Uani d . . . 1 . .
H H26A 0.931249 0.518174 0.907543 0.034 Uiso calc U . R 1 . .
H H26B 0.944156 0.559838 0.882236 0.034 Uiso calc U . R 1 . .
C C27 0.90216(8) 0.57211(8) 0.93126(9) 0.0257(5) Uani d . . . 1 . .
H H27A 0.913519 0.563637 0.958751 0.031 Uiso calc U . R 1 . .
H H27B 0.90891 0.601925 0.926579 0.031 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O2 . 2.2838(19) ?
Na1 O1 48_654 2.3288(18) ?
Na1 O1 27_646 2.3528(19) ?
Na1 O3 . 2.400(2) ?
Na1 C1 . 2.994(2) ?
Na1 O1 . 2.9994(18) ?
Na1 Na1 22_466 3.4022(15) ?
Na1 Na1 48_654 3.4022(15) ?
Na1 Na1 27_646 3.6970(18) ?
O1 C1 . 1.286(3) ?
O2 C1 . 1.266(3) ?
O3 C27 . 1.437(3) ?
O3 C24 . 1.447(3) ?
N1 C2 . 1.385(3) ?
N1 C12 . 1.445(3) ?
N1 C5 . 1.494(3) ?
C1 C2 . 1.458(3) ?
C2 C3 . 1.519(3) ?
C3 C4 . 1.545(3) ?
C3 C10 . 1.548(3) ?
C3 C8 . 1.553(3) ?
C4 C5 . 1.530(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.528(3) ?
C5 C7 . 1.528(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.533(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.524(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.404(3) ?
C12 C13 . 1.405(3) ?
C13 C14 . 1.400(3) ?
C13 C21 . 1.519(3) ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.385(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.393(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.522(3) ?
C18 C20 . 1.535(3) ?
C18 C19 . 1.536(3) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.537(4) ?
C21 C23 . 1.540(3) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.510(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.536(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.530(4) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Na1 O1 . 48_654 111.26(7) ?
O2 Na1 O1 . 27_646 123.34(8) ?
O1 Na1 O1 48_654 27_646 102.65(7) ?
O2 Na1 O3 . . 87.97(7) ?
O1 Na1 O3 48_654 . 107.73(7) ?
O1 Na1 O3 27_646 . 123.22(7) ?
O2 Na1 C1 . . 23.13(6) ?
O1 Na1 C1 48_654 . 99.97(7) ?
O1 Na1 C1 27_646 . 109.49(7) ?
O3 Na1 C1 . . 110.88(7) ?
O2 Na1 O1 . . 47.90(6) ?
O1 Na1 O1 48_654 . 85.65(6) ?
O1 Na1 O1 27_646 . 93.33(6) ?
O3 Na1 O1 . . 135.08(6) ?
C1 Na1 O1 . . 24.78(5) ?
O2 Na1 Na1 . 22_466 78.70(6) ?
O1 Na1 Na1 48_654 22_466 43.67(5) ?
O1 Na1 Na1 27_646 22_466 98.54(5) ?
O3 Na1 Na1 . 22_466 136.05(6) ?
C1 Na1 Na1 . 22_466 60.13(5) ?
O1 Na1 Na1 . 22_466 42.08(3) ?
O2 Na1 Na1 . 48_654 134.73(5) ?
O1 Na1 Na1 48_654 48_654 59.67(5) ?
O1 Na1 Na1 27_646 48_654 43.11(4) ?
O3 Na1 Na1 . 48_654 137.16(6) ?
C1 Na1 Na1 . 48_654 111.64(5) ?
O1 Na1 Na1 . 48_654 86.96(4) ?
Na1 Na1 Na1 22_466 48_654 65.82(3) ?
O2 Na1 Na1 . 27_646 80.55(5) ?
O1 Na1 Na1 48_654 27_646 91.32(5) ?
O1 Na1 Na1 27_646 27_646 54.07(5) ?
O3 Na1 Na1 . 27_646 160.37(5) ?
C1 Na1 Na1 . 27_646 59.61(5) ?
O1 Na1 Na1 . 27_646 39.43(4) ?
Na1 Na1 Na1 22_466 27_646 57.089(14) ?
Na1 Na1 Na1 48_654 27_646 57.088(14) ?
C1 O1 Na1 . 22_466 123.62(15) ?
C1 O1 Na1 . 27_646 134.52(15) ?
Na1 O1 Na1 22_466 27_646 93.22(7) ?
C1 O1 Na1 . . 77.36(13) ?
Na1 O1 Na1 22_466 . 78.25(5) ?
Na1 O1 Na1 27_646 . 86.49(6) ?
C1 O2 Na1 . . 111.75(14) ?
C27 O3 C24 . . 108.90(19) ?
C27 O3 Na1 . . 136.02(16) ?
C24 O3 Na1 . . 115.05(14) ?
C2 N1 C12 . . 127.56(19) ?
C2 N1 C5 . . 113.19(19) ?
C12 N1 C5 . . 118.20(18) ?
O2 C1 O1 . . 122.9(2) ?
O2 C1 C2 . . 118.7(2) ?
O1 C1 C2 . . 118.3(2) ?
O2 C1 Na1 . . 45.12(11) ?
O1 C1 Na1 . . 77.86(13) ?
C2 C1 Na1 . . 163.70(16) ?
N1 C2 C1 . . 124.7(2) ?
N1 C2 C3 . . 109.7(2) ?
C1 C2 C3 . . 125.4(2) ?
C2 C3 C4 . . 102.64(19) ?
C2 C3 C10 . . 113.23(19) ?
C4 C3 C10 . . 109.97(19) ?
C2 C3 C8 . . 109.60(19) ?
C4 C3 C8 . . 111.98(19) ?
C10 C3 C8 . . 109.3(2) ?
C5 C4 C3 . . 108.07(19) ?
C5 C4 H4A . . 110.1 ?
C3 C4 H4A . . 110.1 ?
C5 C4 H4B . . 110.1 ?
C3 C4 H4B . . 110.1 ?
H4A C4 H4B . . 108.4 ?
N1 C5 C6 . . 112.97(19) ?
N1 C5 C7 . . 111.4(2) ?
C6 C5 C7 . . 107.8(2) ?
N1 C5 C4 . . 101.67(18) ?
C6 C5 C4 . . 111.1(2) ?
C7 C5 C4 . . 111.86(19) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 114.6(2) ?
C9 C8 H8A . . 108.6 ?
C3 C8 H8A . . 108.6 ?
C9 C8 H8B . . 108.6 ?
C3 C8 H8B . . 108.6 ?
H8A C8 H8B . . 107.6 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 114.7(2) ?
C11 C10 H10A . . 108.6 ?
C3 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
C3 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.6 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 120.6(2) ?
C17 C12 N1 . . 118.8(2) ?
C13 C12 N1 . . 120.5(2) ?
C14 C13 C12 . . 118.4(2) ?
C14 C13 C21 . . 117.6(2) ?
C12 C13 C21 . . 123.8(2) ?
C15 C14 C13 . . 121.4(2) ?
C15 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C14 C15 C16 . . 119.3(2) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C15 C16 C17 . . 121.4(2) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C16 C17 C12 . . 118.7(2) ?
C16 C17 C18 . . 118.9(2) ?
C12 C17 C18 . . 122.3(2) ?
C17 C18 C20 . . 108.9(2) ?
C17 C18 C19 . . 113.1(2) ?
C20 C18 C19 . . 110.4(2) ?
C17 C18 H18 . . 108.1 ?
C20 C18 H18 . . 108.1 ?
C19 C18 H18 . . 108.1 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C22 . . 113.4(2) ?
C13 C21 C23 . . 108.3(2) ?
C22 C21 C23 . . 109.9(2) ?
C13 C21 H21 . . 108.4 ?
C22 C21 H21 . . 108.4 ?
C23 C21 H21 . . 108.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 C25 . . 104.8(2) ?
O3 C24 H24A . . 110.8 ?
C25 C24 H24A . . 110.8 ?
O3 C24 H24B . . 110.8 ?
C25 C24 H24B . . 110.8 ?
H24A C24 H24B . . 108.9 ?
C24 C25 C26 . . 101.4(2) ?
C24 C25 H25A . . 111.5 ?
C26 C25 H25A . . 111.5 ?
C24 C25 H25B . . 111.5 ?
C26 C25 H25B . . 111.5 ?
H25A C25 H25B . . 109.3 ?
C27 C26 C25 . . 102.2(2) ?
C27 C26 H26A . . 111.3 ?
C25 C26 H26A . . 111.3 ?
C27 C26 H26B . . 111.3 ?
C25 C26 H26B . . 111.3 ?
H26A C26 H26B . . 109.2 ?
O3 C27 C26 . . 107.0(2) ?
O3 C27 H27A . . 110.3 ?
C26 C27 H27A . . 110.3 ?
O3 C27 H27B . . 110.3 ?
C26 C27 H27B . . 110.3 ?
H27A C27 H27B . . 108.6 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Na1 O2 C1 O1 . . . . 3.1(3) ?
Na1 O2 C1 C2 . . . . -177.01(16) ?
Na1 O1 C1 O2 22_466 . . . 64.2(3) ?
Na1 O1 C1 O2 27_646 . . . -74.3(3) ?
Na1 O1 C1 O2 . . . . -2.3(2) ?
Na1 O1 C1 C2 22_466 . . . -115.7(2) ?
Na1 O1 C1 C2 27_646 . . . 105.8(2) ?
Na1 O1 C1 C2 . . . . 177.9(2) ?
Na1 O1 C1 Na1 22_466 . . . 66.44(13) ?
Na1 O1 C1 Na1 27_646 . . . -72.03(18) ?
C12 N1 C2 C1 . . . . -12.3(4) ?
C5 N1 C2 C1 . . . . 179.8(2) ?
C12 N1 C2 C3 . . . . 172.1(2) ?
C5 N1 C2 C3 . . . . 4.2(3) ?
O2 C1 C2 N1 . . . . -2.3(3) ?
O1 C1 C2 N1 . . . . 177.6(2) ?
Na1 C1 C2 N1 . . . . -9.9(7) ?
O2 C1 C2 C3 . . . . 172.6(2) ?
O1 C1 C2 C3 . . . . -7.5(3) ?
Na1 C1 C2 C3 . . . . 165.0(4) ?
N1 C2 C3 C4 . . . . 9.7(2) ?
C1 C2 C3 C4 . . . . -165.9(2) ?
N1 C2 C3 C10 . . . . 128.2(2) ?
C1 C2 C3 C10 . . . . -47.4(3) ?
N1 C2 C3 C8 . . . . -109.5(2) ?
C1 C2 C3 C8 . . . . 75.0(3) ?
C2 C3 C4 C5 . . . . -19.6(2) ?
C10 C3 C4 C5 . . . . -140.4(2) ?
C8 C3 C4 C5 . . . . 97.8(2) ?
C2 N1 C5 C6 . . . . -135.3(2) ?
C12 N1 C5 C6 . . . . 55.5(3) ?
C2 N1 C5 C7 . . . . 103.1(2) ?
C12 N1 C5 C7 . . . . -66.0(3) ?
C2 N1 C5 C4 . . . . -16.2(2) ?
C12 N1 C5 C4 . . . . 174.67(19) ?
C3 C4 C5 N1 . . . . 21.7(2) ?
C3 C4 C5 C6 . . . . 142.1(2) ?
C3 C4 C5 C7 . . . . -97.3(2) ?
C2 C3 C8 C9 . . . . 175.8(2) ?
C4 C3 C8 C9 . . . . 62.5(3) ?
C10 C3 C8 C9 . . . . -59.6(3) ?
C2 C3 C10 C11 . . . . -44.5(3) ?
C4 C3 C10 C11 . . . . 69.7(3) ?
C8 C3 C10 C11 . . . . -167.0(2) ?
C2 N1 C12 C17 . . . . 104.6(3) ?
C5 N1 C12 C17 . . . . -88.1(3) ?
C2 N1 C12 C13 . . . . -79.4(3) ?
C5 N1 C12 C13 . . . . 88.0(3) ?
C17 C12 C13 C14 . . . . 5.1(3) ?
N1 C12 C13 C14 . . . . -170.9(2) ?
C17 C12 C13 C21 . . . . -169.4(2) ?
N1 C12 C13 C21 . . . . 14.6(3) ?
C12 C13 C14 C15 . . . . -1.9(3) ?
C21 C13 C14 C15 . . . . 173.0(2) ?
C13 C14 C15 C16 . . . . -1.9(4) ?
C14 C15 C16 C17 . . . . 2.5(4) ?
C15 C16 C17 C12 . . . . 0.7(3) ?
C15 C16 C17 C18 . . . . -174.9(2) ?
C13 C12 C17 C16 . . . . -4.6(3) ?
N1 C12 C17 C16 . . . . 171.5(2) ?
C13 C12 C17 C18 . . . . 170.9(2) ?
N1 C12 C17 C18 . . . . -13.0(3) ?
C16 C17 C18 C20 . . . . 74.8(3) ?
C12 C17 C18 C20 . . . . -100.7(3) ?
C16 C17 C18 C19 . . . . -48.4(3) ?
C12 C17 C18 C19 . . . . 136.1(2) ?
C14 C13 C21 C22 . . . . 53.2(3) ?
C12 C13 C21 C22 . . . . -132.2(2) ?
C14 C13 C21 C23 . . . . -69.1(3) ?
C12 C13 C21 C23 . . . . 105.5(3) ?
C27 O3 C24 C25 . . . . -26.0(3) ?
Na1 O3 C24 C25 . . . . 155.85(17) ?
O3 C24 C25 C26 . . . . 38.6(3) ?
C24 C25 C26 C27 . . . . -36.3(3) ?
C24 O3 C27 C26 . . . . 2.1(3) ?
Na1 O3 C27 C26 . . . . 179.74(17) ?
C25 C26 C27 O3 . . . . 21.9(3) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1991613'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_vrf_PLAT340_8                   
;
RESPONSE: The lower than ideal precision is due to a combination of
relatively weak diffraction of this crystal and distortions due to 
extensive interactions between C atoms and K atoms.
;
_vrf_PLAT410_8                   
;
RESPONSE: The positions of these H atoms were checked and they are 
chemically reasonable. The close contact is due to steric crowding.
;
_chemical_name_systematic        ?
_chemical_name_common            Gilliard_LAF48
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H175 K10 N5 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         2178.59

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.5103(18)
_cell_length_b                   27.8549(17)
_cell_length_c                   16.3237(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.336(5)
_cell_angle_gamma                90
_cell_volume                     11599.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.1377
_cell_measurement_theta_max      68.3823
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.138
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4680

_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.63

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus I\mS'
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            87204
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          'Refined as a 2-component twin.,Twin'

_reflns_number_total             20453
_reflns_number_gt                16088
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2963
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         20453
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1657P)²+35.4866P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.316
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.73919(8) 0.63429(5) 0.83399(10) 0.0426(4) Uani d . . . 1 . .
K K2 0.87070(7) 0.50088(6) 0.79345(11) 0.0440(4) Uani d . . . 1 . .
K K3 0.74349(8) 0.37881(5) 0.79613(10) 0.0422(4) Uani d . . . 1 . .
K K4 0.60533(8) 0.50553(6) 0.79229(13) 0.0492(4) Uani d . . . 1 . .
K K5 0.76712(8) 0.61295(6) 0.57664(10) 0.0448(4) Uani d . . . 1 . .
K K6 0.83195(8) 0.49160(6) 0.56690(10) 0.0460(4) Uani d . . . 1 . .
K K7 0.71919(9) 0.42063(7) 0.58169(12) 0.0532(5) Uani d . . . 1 . .
K K8 0.64750(8) 0.53841(6) 0.54052(11) 0.0468(4) Uani d . . . 1 . .
K K9 0.73692(7) 0.51631(6) 0.71717(10) 0.0428(4) Uani d . . . 1 . .
K K10 0.82247(10) 0.38867(7) 0.44484(11) 0.0573(5) Uani d . . . 1 . .
O O1 0.8295(2) 0.5617(2) 0.6616(3) 0.0462(13) Uani d . . . 1 . .
O O2 0.8111(2) 0.57733(19) 0.7947(4) 0.0459(13) Uani d . . . 1 . .
O O3 0.8135(2) 0.43666(18) 0.7195(3) 0.0449(13) Uani d . . . 1 . .
O O4 0.8168(3) 0.3977(2) 0.5972(4) 0.0531(16) Uani d . . . 1 . .
O O5 0.6710(2) 0.43344(18) 0.7455(3) 0.0419(12) Uani d . . . 1 . .
O O6 0.6386(3) 0.4673(2) 0.6314(3) 0.0479(14) Uani d . . . 1 . .
O O7 0.6678(2) 0.57513(18) 0.7763(3) 0.0422(12) Uani d . . . 1 . .
O O8 0.6817(3) 0.60239(19) 0.6475(3) 0.0452(13) Uani d . . . 1 . .
O O9 0.7614(3) 0.46000(19) 0.4550(3) 0.0506(14) Uani d . . . 1 . .
O O10 0.7477(3) 0.5362(2) 0.4936(3) 0.0497(15) Uani d . . . 1 . .
N N1 0.9022(3) 0.6372(2) 0.8105(4) 0.0422(15) Uani d . . . 1 . .
N N2 0.8653(3) 0.3557(2) 0.7997(4) 0.0463(17) Uani d . . . 1 . .
N N3 0.5784(3) 0.3779(2) 0.7688(5) 0.0482(17) Uani d . . . 1 . .
N N4 0.6070(3) 0.6514(2) 0.8213(4) 0.0385(14) Uani d . . . 1 . .
N N5 0.7463(3) 0.4806(2) 0.2894(4) 0.0412(15) Uani d . . . 1 . .
C C1 0.8409(4) 0.5849(3) 0.7312(5) 0.0414(18) Uani d . . . 1 . .
C C2 0.8854(4) 0.6142(3) 0.7352(5) 0.0439(18) Uani d . . . 1 . .
C C3 0.9277(4) 0.6186(3) 0.6698(6) 0.052(2) Uani d . . . 1 . .
C C4 0.9696(4) 0.6486(3) 0.7152(6) 0.055(2) Uani d . . . 1 . .
H H4A 1.005035 0.636135 0.703043 0.066 Uiso calc U . R 1 . .
H H4B 0.967778 0.682531 0.697438 0.066 Uiso calc U . R 1 . .
C C5 0.9586(4) 0.6448(3) 0.8077(6) 0.051(2) Uani d . . . 1 . .
C C6 0.9882(4) 0.6017(4) 0.8465(6) 0.057(2) Uani d . . . 1 . .
H H6A 0.98259 0.601503 0.905842 0.086 Uiso calc U . R 1 . .
H H6B 1.025786 0.604619 0.835343 0.086 Uiso calc U . R 1 . .
H H6C 0.974965 0.571683 0.822826 0.086 Uiso calc U . R 1 . .
C C7 0.9769(4) 0.6900(4) 0.8539(7) 0.064(3) Uani d . . . 1 . .
H H7A 0.957891 0.718031 0.83305 0.096 Uiso calc U . R 1 . .
H H7B 1.014611 0.694528 0.845658 0.096 Uiso calc U . R 1 . .
H H7C 0.969909 0.686156 0.912534 0.096 Uiso calc U . R 1 . .
C C8 0.9054(5) 0.6427(4) 0.5891(6) 0.061(3) Uani d . . . 1 . .
H H8A 0.892113 0.61672 0.553207 0.073 Uiso calc U . R 1 . .
H H8B 0.874844 0.662574 0.604685 0.073 Uiso calc U . R 1 . .
C C9 0.9415(6) 0.6737(5) 0.5387(7) 0.077(3) Uani d . . . 1 . .
H H9A 0.927231 0.677107 0.483191 0.116 Uiso calc U . R 1 . .
H H9B 0.976235 0.658735 0.536213 0.116 Uiso calc U . R 1 . .
H H9C 0.944585 0.705501 0.564148 0.116 Uiso calc U . R 1 . .
C C10 0.9493(4) 0.5683(3) 0.6477(6) 0.053(2) Uani d . . . 1 . .
H H10A 0.968275 0.555686 0.696171 0.064 Uiso calc U . R 1 . .
H H10B 0.919099 0.546852 0.637394 0.064 Uiso calc U . R 1 . .
C C11 0.9860(5) 0.5649(5) 0.5741(7) 0.074(3) Uani d . . . 1 . .
H H11A 0.968281 0.577882 0.525419 0.111 Uiso calc U . R 1 . .
H H11B 0.995222 0.531262 0.564529 0.111 Uiso calc U . R 1 . .
H H11C 1.017877 0.583486 0.585142 0.111 Uiso calc U . R 1 . .
C C12 0.8669(3) 0.6675(3) 0.8543(5) 0.0415(17) Uani d . . . 1 . .
C C13 0.8439(4) 0.7096(3) 0.8199(5) 0.0469(19) Uani d . . . 1 . .
C C14 0.8073(4) 0.7348(3) 0.8662(6) 0.051(2) Uani d . . . 1 . .
H H14 0.791229 0.762397 0.8427 0.061 Uiso calc U . R 1 . .
C C15 0.7936(4) 0.7217(3) 0.9435(6) 0.050(2) Uani d . . . 1 . .
H H15 0.768282 0.739629 0.972934 0.06 Uiso calc U . R 1 . .
C C16 0.8175(4) 0.6814(3) 0.9790(5) 0.0459(19) Uani d . . . 1 . .
H H16 0.809032 0.67253 1.03351 0.055 Uiso calc U . R 1 . .
C C17 0.8535(3) 0.6542(3) 0.9353(5) 0.0413(17) Uani d . . . 1 . .
C C18 0.8763(4) 0.6096(3) 0.9754(5) 0.0464(19) Uani d . . . 1 . .
H H18 0.898483 0.593141 0.933576 0.056 Uiso calc U . R 1 . .
C C19 0.9124(4) 0.6229(4) 1.0478(6) 0.058(2) Uani d . . . 1 . .
H H19A 0.937409 0.647499 1.030364 0.087 Uiso calc U . R 1 . .
H H19B 0.931458 0.594309 1.066178 0.087 Uiso calc U . R 1 . .
H H19C 0.891176 0.635392 1.092902 0.087 Uiso calc U . R 1 . .
C C20 0.8340(4) 0.5744(3) 1.0011(6) 0.052(2) Uani d . . . 1 . .
H H20A 0.812567 0.588877 1.044184 0.078 Uiso calc U . R 1 . .
H H20B 0.85033 0.544968 1.021842 0.078 Uiso calc U . R 1 . .
H H20C 0.811722 0.566731 0.953725 0.078 Uiso calc U . R 1 . .
C C21 0.8582(4) 0.7281(3) 0.7375(6) 0.054(2) Uani d . . . 1 . .
H H21 0.8864 0.706927 0.714972 0.065 Uiso calc U . R 1 . .
C C22 0.8121(5) 0.7273(4) 0.6775(7) 0.067(3) Uani d . . . 1 . .
H H22A 0.795597 0.695565 0.678255 0.101 Uiso calc U . R 1 . .
H H22B 0.824646 0.734323 0.622162 0.101 Uiso calc U . R 1 . .
H H22C 0.786389 0.751666 0.693651 0.101 Uiso calc U . R 1 . .
C C23 0.8790(6) 0.7793(3) 0.7396(8) 0.077(3) Uani d . . . 1 . .
H H23A 0.850737 0.801241 0.755311 0.116 Uiso calc U . R 1 . .
H H23B 0.891966 0.788158 0.685251 0.116 Uiso calc U . R 1 . .
H H23C 0.907686 0.781594 0.779641 0.116 Uiso calc U . R 1 . .
C C24 0.8266(4) 0.3977(3) 0.6768(5) 0.0431(18) Uani d . . . 1 . .
C C25 0.8497(3) 0.3579(3) 0.7119(5) 0.0411(17) Uani d . . . 1 . .
C C26 0.8587(4) 0.3099(3) 0.6679(5) 0.051(2) Uani d . . . 1 . .
C C27 0.8909(5) 0.2829(3) 0.7352(6) 0.064(3) Uani d . . . 1 . .
H H27A 0.882258 0.248223 0.734137 0.076 Uiso calc U . R 1 . .
H H27B 0.928894 0.286434 0.724549 0.076 Uiso calc U . R 1 . .
C C28 0.8777(5) 0.3040(3) 0.8196(5) 0.056(2) Uani d . . . 1 . .
C C29 0.8300(6) 0.2809(4) 0.8557(7) 0.081(4) Uani d . . . 1 . .
H H29A 0.828504 0.288043 0.914471 0.121 Uiso calc U . R 1 . .
H H29B 0.831764 0.246091 0.847712 0.121 Uiso calc U . R 1 . .
H H29C 0.79849 0.293535 0.828618 0.121 Uiso calc U . R 1 . .
C C30 0.9242(7) 0.2992(4) 0.8768(8) 0.092(5) Uani d . . . 1 . .
H H30A 0.955548 0.312125 0.850222 0.138 Uiso calc U . R 1 . .
H H30B 0.92981 0.265256 0.889949 0.138 Uiso calc U . R 1 . .
H H30C 0.917475 0.317127 0.927321 0.138 Uiso calc U . R 1 . .
C C31 0.8915(5) 0.3169(3) 0.5853(6) 0.062(3) Uani d . . . 1 . .
H H31A 0.866793 0.315118 0.538391 0.075 Uiso calc U . R 1 . .
H H31B 0.906565 0.349669 0.585767 0.075 Uiso calc U . R 1 . .
C C32 0.9354(6) 0.2816(4) 0.5706(7) 0.085(4) Uani d . . . 1 . .
H H32A 0.945827 0.282999 0.512959 0.127 Uiso calc U . R 1 . .
H H32B 0.923348 0.24911 0.583697 0.127 Uiso calc U . R 1 . .
H H32C 0.965424 0.289827 0.605538 0.127 Uiso calc U . R 1 . .
C C33 0.8073(5) 0.2872(3) 0.6436(6) 0.058(2) Uani d . . . 1 . .
H H33A 0.788726 0.309822 0.606846 0.07 Uiso calc U . R 1 . .
H H33B 0.785906 0.283808 0.693632 0.07 Uiso calc U . R 1 . .
C C34 0.8089(6) 0.2384(3) 0.6012(7) 0.074(3) Uani d . . . 1 . .
H H34A 0.82318 0.242165 0.545935 0.11 Uiso calc U . R 1 . .
H H34B 0.773352 0.225248 0.597579 0.11 Uiso calc U . R 1 . .
H H34C 0.831243 0.216459 0.632776 0.11 Uiso calc U . R 1 . .
C C35 0.8995(4) 0.3921(3) 0.8336(5) 0.0454(19) Uani d . . . 1 . .
C C36 0.9449(3) 0.4089(3) 0.7957(5) 0.0459(19) Uani d . . . 1 . .
C C37 0.9745(4) 0.4454(4) 0.8325(6) 0.055(2) Uani d . . . 1 . .
H H37 1.003772 0.458235 0.804317 0.067 Uiso calc U . R 1 . .
C C38 0.9618(4) 0.4632(4) 0.9093(6) 0.059(2) Uani d . . . 1 . .
H H38 0.983159 0.486824 0.935027 0.071 Uiso calc U . R 1 . .
C C39 0.9185(4) 0.4462(3) 0.9467(5) 0.052(2) Uani d . . . 1 . .
H H39 0.90968 0.45818 0.999272 0.062 Uiso calc U . R 1 . .
C C40 0.8864(4) 0.4115(3) 0.9105(5) 0.052(2) Uani d . . . 1 . .
C C41 0.8356(5) 0.3989(3) 0.9547(5) 0.057(3) Uani d . . . 1 . .
H H41 0.819806 0.370775 0.925431 0.069 Uiso calc U . R 1 . .
C C42 0.7962(5) 0.4405(3) 0.9481(6) 0.061(2) Uani d . . . 1 . .
H H42B 0.806799 0.466343 0.985393 0.091 Uiso calc U . R 1 . .
H H42C 0.761214 0.429059 0.962872 0.091 Uiso calc U . R 1 . .
H H42A 0.795595 0.452619 0.891715 0.091 Uiso calc U . R 1 . .
C C43 0.8443(7) 0.3838(4) 1.0433(6) 0.084(4) Uani d . . . 1 . .
H H43A 0.873867 0.361419 1.046484 0.125 Uiso calc U . R 1 . .
H H43B 0.812638 0.368117 1.063944 0.125 Uiso calc U . R 1 . .
H H43C 0.85202 0.412249 1.076658 0.125 Uiso calc U . R 1 . .
C C44 0.9643(4) 0.3893(3) 0.7141(6) 0.052(2) Uani d . . . 1 . .
H H44 0.941263 0.361773 0.698049 0.062 Uiso calc U . R 1 . .
C C45 0.9593(4) 0.4281(4) 0.6476(6) 0.059(2) Uani d . . . 1 . .
H H45A 0.922474 0.437338 0.641328 0.088 Uiso calc U . R 1 . .
H H45B 0.972386 0.41549 0.595554 0.088 Uiso calc U . R 1 . .
H H45C 0.98004 0.456274 0.66363 0.088 Uiso calc U . R 1 . .
C C46 1.0207(4) 0.3708(4) 0.7205(8) 0.072(3) Uani d . . . 1 . .
H H46A 1.0444 0.397644 0.732275 0.107 Uiso calc U . R 1 . .
H H46B 1.030707 0.355773 0.668523 0.107 Uiso calc U . R 1 . .
H H46C 1.023207 0.347048 0.764643 0.107 Uiso calc U . R 1 . .
C C47 0.6326(4) 0.4349(3) 0.6897(5) 0.0421(17) Uani d . . . 1 . .
C C48 0.5894(4) 0.4049(3) 0.6951(5) 0.0466(19) Uani d . . . 1 . .
C C49 0.5403(4) 0.4036(3) 0.6382(6) 0.049(2) Uani d . . . 1 . .
C C50 0.5032(4) 0.3706(3) 0.6866(6) 0.058(2) Uani d . . . 1 . .
H H50A 0.504365 0.337513 0.664355 0.07 Uiso calc U . R 1 . .
H H50B 0.466696 0.382474 0.682638 0.07 Uiso calc U . R 1 . .
C C51 0.5222(4) 0.3711(3) 0.7771(6) 0.054(2) Uani d . . . 1 . .
C C52 0.5067(4) 0.3240(4) 0.8201(8) 0.067(3) Uani d . . . 1 . .
H H52A 0.525169 0.297028 0.794614 0.101 Uiso calc U . R 1 . .
H H52B 0.468788 0.319113 0.81478 0.101 Uiso calc U . R 1 . .
H H52C 0.516278 0.325793 0.878251 0.101 Uiso calc U . R 1 . .
C C53 0.4952(4) 0.4126(4) 0.8231(6) 0.059(2) Uani d . . . 1 . .
H H53A 0.500143 0.408322 0.882217 0.088 Uiso calc U . R 1 . .
H H53B 0.457623 0.412495 0.810098 0.088 Uiso calc U . R 1 . .
H H53C 0.510578 0.443186 0.806115 0.088 Uiso calc U . R 1 . .
C C54 0.5165(4) 0.4542(3) 0.6276(6) 0.051(2) Uani d . . . 1 . .
H H54A 0.543579 0.47545 0.603814 0.061 Uiso calc U . R 1 . .
H H54B 0.507936 0.466955 0.682508 0.061 Uiso calc U . R 1 . .
C C55 0.4667(4) 0.4574(4) 0.5732(7) 0.061(2) Uani d . . . 1 . .
H H55C 0.476201 0.452515 0.515725 0.092 Uiso calc U . R 1 . .
H H55B 0.450552 0.48908 0.579613 0.092 Uiso calc U . R 1 . .
H H55A 0.441716 0.432523 0.589862 0.092 Uiso calc U . R 1 . .
C C56 0.5485(5) 0.3807(4) 0.5522(6) 0.063(3) Uani d . . . 1 . .
H H56A 0.561306 0.347478 0.560163 0.076 Uiso calc U . R 1 . .
H H56B 0.513858 0.378579 0.524677 0.076 Uiso calc U . R 1 . .
C C57 0.5856(5) 0.4061(5) 0.4954(7) 0.073(3) Uani d . . . 1 . .
H H57A 0.591849 0.385953 0.447153 0.109 Uiso calc U . R 1 . .
H H57B 0.618849 0.412038 0.523883 0.109 Uiso calc U . R 1 . .
H H57C 0.57017 0.436682 0.478099 0.109 Uiso calc U . R 1 . .
C C58 0.6158(4) 0.3448(3) 0.8045(5) 0.0463(19) Uani d . . . 1 . .
C C59 0.6286(4) 0.3494(3) 0.8877(6) 0.053(2) Uani d . . . 1 . .
C C60 0.6655(4) 0.3179(3) 0.9239(6) 0.056(2) Uani d . . . 1 . .
H H60 0.673839 0.320705 0.980445 0.068 Uiso calc U . R 1 . .
C C61 0.6891(5) 0.2834(3) 0.8774(7) 0.062(3) Uani d . . . 1 . .
H H61 0.714685 0.262872 0.901329 0.074 Uiso calc U . R 1 . .
C C62 0.6760(4) 0.2785(3) 0.7961(7) 0.061(3) Uani d . . . 1 . .
H H62 0.692229 0.25379 0.765152 0.073 Uiso calc U . R 1 . .
C C63 0.6396(4) 0.3086(3) 0.7573(6) 0.055(2) Uani d . . . 1 . .
C C64 0.6235(5) 0.2993(3) 0.6695(7) 0.062(3) Uani d . . . 1 . .
H H64 0.599623 0.32585 0.651947 0.074 Uiso calc U . R 1 . .
C C65 0.6716(6) 0.2997(4) 0.6121(7) 0.082(4) Uani d . . . 1 . .
H H65A 0.695183 0.325901 0.62795 0.124 Uiso calc U . R 1 . .
H H65B 0.659877 0.304351 0.555411 0.124 Uiso calc U . R 1 . .
H H65C 0.690247 0.269005 0.616689 0.124 Uiso calc U . R 1 . .
C C66 0.5937(5) 0.2520(4) 0.6593(9) 0.078(3) Uani d . . . 1 . .
H H66A 0.618027 0.225069 0.666508 0.117 Uiso calc U . R 1 . .
H H66B 0.578096 0.250627 0.604373 0.117 Uiso calc U . R 1 . .
H H66C 0.56602 0.250074 0.700462 0.117 Uiso calc U . R 1 . .
C C67 0.6057(4) 0.3879(3) 0.9406(6) 0.057(2) Uani d . . . 1 . .
H H67 0.578515 0.40537 0.907775 0.068 Uiso calc U . R 1 . .
C C68 0.6479(5) 0.4245(3) 0.9671(6) 0.062(3) Uani d . . . 1 . .
H H68A 0.674877 0.408167 0.999732 0.093 Uiso calc U . R 1 . .
H H68B 0.631657 0.449808 1.00006 0.093 Uiso calc U . R 1 . .
H H68C 0.663889 0.438722 0.918402 0.093 Uiso calc U . R 1 . .
C C69 0.5791(6) 0.3671(5) 1.0168(7) 0.079(3) Uani d . . . 1 . .
H H69A 0.558129 0.339009 1.001138 0.118 Uiso calc U . R 1 . .
H H69B 0.556279 0.39141 1.041214 0.118 Uiso calc U . R 1 . .
H H69C 0.60591 0.357408 1.056801 0.118 Uiso calc U . R 1 . .
C C70 0.6586(3) 0.6078(3) 0.7195(5) 0.0372(16) Uani d . . . 1 . .
C C71 0.6279(3) 0.6474(3) 0.7386(4) 0.0386(16) Uani d . . . 1 . .
C C72 0.6213(4) 0.6957(3) 0.6926(5) 0.0427(18) Uani d . . . 1 . .
C C73 0.5905(4) 0.7256(3) 0.7565(5) 0.0450(19) Uani d . . . 1 . .
H H73A 0.603782 0.75901 0.757417 0.054 Uiso calc U . R 1 . .
H H73B 0.552844 0.726382 0.741649 0.054 Uiso calc U . R 1 . .
C C74 0.5978(4) 0.7025(3) 0.8414(5) 0.0431(18) Uani d . . . 1 . .
C C75 0.6444(4) 0.7243(3) 0.8875(5) 0.0440(18) Uani d . . . 1 . .
H H75A 0.648225 0.708684 0.94093 0.066 Uiso calc U . R 1 . .
H H75B 0.638424 0.758781 0.895357 0.066 Uiso calc U . R 1 . .
H H75C 0.676429 0.719572 0.855612 0.066 Uiso calc U . R 1 . .
C C76 0.5486(4) 0.7097(3) 0.8939(6) 0.052(2) Uani d . . . 1 . .
H H76A 0.518469 0.694449 0.866889 0.078 Uiso calc U . R 1 . .
H H76B 0.5418 0.744103 0.90031 0.078 Uiso calc U . R 1 . .
H H76C 0.554124 0.69511 0.947871 0.078 Uiso calc U . R 1 . .
C C77 0.6752(4) 0.7172(3) 0.6759(5) 0.047(2) Uani d . . . 1 . .
H H77A 0.695211 0.693956 0.642425 0.056 Uiso calc U . R 1 . .
H H77B 0.693913 0.720453 0.728972 0.056 Uiso calc U . R 1 . .
C C78 0.6766(5) 0.7661(3) 0.6323(5) 0.061(3) Uani d . . . 1 . .
H H78A 0.665062 0.762254 0.575361 0.091 Uiso calc U . R 1 . .
H H78B 0.712452 0.778786 0.633509 0.091 Uiso calc U . R 1 . .
H H78C 0.653179 0.788569 0.6604 0.091 Uiso calc U . R 1 . .
C C79 0.5872(4) 0.6956(3) 0.6123(5) 0.051(2) Uani d . . . 1 . .
H H79A 0.553002 0.680522 0.624786 0.062 Uiso calc U . R 1 . .
H H79B 0.580216 0.729335 0.596601 0.062 Uiso calc U . R 1 . .
C C80 0.6108(4) 0.6698(3) 0.5387(5) 0.056(2) Uani d . . . 1 . .
H H80A 0.587279 0.673192 0.491372 0.083 Uiso calc U . R 1 . .
H H80B 0.615263 0.635681 0.551643 0.083 Uiso calc U . R 1 . .
H H80C 0.644925 0.683962 0.525931 0.083 Uiso calc U . R 1 . .
C C81 0.5750(3) 0.6138(3) 0.8520(5) 0.0384(16) Uani d . . . 1 . .
C C82 0.5299(3) 0.5965(3) 0.8095(5) 0.0433(18) Uani d . . . 1 . .
C C83 0.5020(3) 0.5573(3) 0.8418(5) 0.0459(18) Uani d . . . 1 . .
H H83 0.472263 0.545588 0.812788 0.055 Uiso calc U . R 1 . .
C C84 0.5163(4) 0.5357(3) 0.9133(6) 0.050(2) Uani d . . . 1 . .
H H84 0.496867 0.509156 0.933603 0.06 Uiso calc U . R 1 . .
C C85 0.5597(3) 0.5529(3) 0.9565(5) 0.0455(18) Uani d . . . 1 . .
H H85 0.56905 0.538469 1.007267 0.055 Uiso calc U . R 1 . .
C C86 0.5899(3) 0.5912(3) 0.9264(5) 0.0403(16) Uani d . . . 1 . .
C C87 0.6391(3) 0.6054(3) 0.9732(5) 0.0414(17) Uani d . . . 1 . .
H H87 0.655749 0.632672 0.943129 0.05 Uiso calc U . R 1 . .
C C88 0.6268(4) 0.6226(3) 1.0590(6) 0.054(2) Uani d . . . 1 . .
H H88A 0.604686 0.651352 1.055977 0.082 Uiso calc U . R 1 . .
H H88B 0.6595 0.63034 1.087913 0.082 Uiso calc U . R 1 . .
H H88C 0.60819 0.597293 1.088749 0.082 Uiso calc U . R 1 . .
C C89 0.6785(4) 0.5644(3) 0.9761(6) 0.051(2) Uani d . . . 1 . .
H H89C 0.663642 0.537495 1.007053 0.077 Uiso calc U . R 1 . .
H H89A 0.710779 0.575313 1.00296 0.077 Uiso calc U . R 1 . .
H H89B 0.686319 0.553853 0.920218 0.077 Uiso calc U . R 1 . .
C C90 0.5101(3) 0.6192(3) 0.7317(5) 0.0458(19) Uani d . . . 1 . .
H H90 0.530569 0.649443 0.723378 0.055 Uiso calc U . R 1 . .
C C91 0.5206(4) 0.5869(3) 0.6582(5) 0.055(2) Uani d . . . 1 . .
H H91A 0.558103 0.579754 0.655349 0.083 Uiso calc U . R 1 . .
H H91B 0.509442 0.603342 0.607909 0.083 Uiso calc U . R 1 . .
H H91C 0.500823 0.556964 0.664104 0.083 Uiso calc U . R 1 . .
C C92 0.4523(4) 0.6331(4) 0.7349(6) 0.060(2) Uani d . . . 1 . .
H H92A 0.430691 0.604001 0.733537 0.089 Uiso calc U . R 1 . .
H H92B 0.443581 0.65332 0.68758 0.089 Uiso calc U . R 1 . .
H H92C 0.445453 0.650857 0.785501 0.089 Uiso calc U . R 1 . .
C C93 0.7504(3) 0.5054(3) 0.4335(5) 0.0422(17) Uani d . . . 1 . .
C C94 0.7482(3) 0.5180(3) 0.3515(5) 0.0390(17) Uani d . . . 1 . .
C C95 0.7329(4) 0.5660(3) 0.3116(5) 0.0418(17) Uani d . . . 1 . .
C C96 0.7222(4) 0.5510(3) 0.2216(5) 0.0464(19) Uani d . . . 1 . .
H H96A 0.690881 0.567903 0.200184 0.056 Uiso calc U . R 1 . .
H H96B 0.752535 0.559495 0.186982 0.056 Uiso calc U . R 1 . .
C C97 0.7132(4) 0.4964(3) 0.2197(5) 0.0446(18) Uani d . . . 1 . .
C C98 0.6554(4) 0.4852(3) 0.2319(7) 0.059(2) Uani d . . . 1 . .
H H98A 0.647923 0.452591 0.212678 0.088 Uiso calc U . R 1 . .
H H98B 0.634076 0.508185 0.200583 0.088 Uiso calc U . R 1 . .
H H98C 0.646822 0.487775 0.290152 0.088 Uiso calc U . R 1 . .
C C99 0.7320(5) 0.4758(3) 0.1377(5) 0.057(2) Uani d . . . 1 . .
H H99A 0.769453 0.482569 0.131201 0.085 Uiso calc U . R 1 . .
H H99B 0.712319 0.490783 0.092692 0.085 Uiso calc U . R 1 . .
H H99C 0.726257 0.441055 0.136824 0.085 Uiso calc U . R 1 . .
C C100 0.7765(4) 0.6049(3) 0.3091(6) 0.053(2) Uani d . . . 1 . .
H H10C 0.806477 0.591444 0.278416 0.064 Uiso calc U . R 1 . .
H H10D 0.76292 0.632438 0.277071 0.064 Uiso calc U . R 1 . .
C C101 0.7974(5) 0.6241(3) 0.3907(6) 0.057(2) Uani d . . . 1 . .
H H10E 0.828132 0.644317 0.380835 0.086 Uiso calc U . R 1 . .
H H10F 0.807239 0.59717 0.42617 0.086 Uiso calc U . R 1 . .
H H10G 0.77008 0.643196 0.417416 0.086 Uiso calc U . R 1 . .
C C102 0.6837(4) 0.5873(3) 0.3536(5) 0.048(2) Uani d . . . 1 . .
H H10I 0.655184 0.563264 0.350517 0.057 Uiso calc U . R 1 . .
H H10H 0.691965 0.592476 0.412255 0.057 Uiso calc U . R 1 . .
C C103 0.6632(4) 0.6348(3) 0.3177(6) 0.056(2) Uani d . . . 1 . .
H H10J 0.65651 0.63079 0.258887 0.083 Uiso calc U . R 1 . .
H H10K 0.689398 0.660024 0.326131 0.083 Uiso calc U . R 1 . .
H H10L 0.630551 0.643733 0.345123 0.083 Uiso calc U . R 1 . .
C C104 0.7841(4) 0.4435(3) 0.2831(4) 0.0416(18) Uani d . . . 1 . .
C C105 0.8381(4) 0.4528(3) 0.2841(5) 0.0465(19) Uani d . . . 1 . .
C C106 0.8746(4) 0.4150(3) 0.2791(6) 0.052(2) Uani d . . . 1 . .
H H106 0.910979 0.421989 0.282948 0.063 Uiso calc U . R 1 . .
C C107 0.8586(4) 0.3678(3) 0.2687(5) 0.050(2) Uani d . . . 1 . .
H H107 0.883501 0.342669 0.263507 0.06 Uiso calc U . R 1 . .
C C108 0.8058(4) 0.3584(3) 0.2660(5) 0.051(2) Uani d . . . 1 . .
H H108 0.79449 0.326316 0.256942 0.061 Uiso calc U . R 1 . .
C C109 0.7678(4) 0.3947(3) 0.2762(5) 0.0474(19) Uani d . . . 1 . .
C C110 0.7113(4) 0.3797(3) 0.2861(7) 0.061(2) Uani d . . . 1 . .
H H110 0.689827 0.409591 0.290504 0.073 Uiso calc U . R 1 . .
C C111 0.7049(5) 0.3519(4) 0.3656(7) 0.067(3) Uani d . . . 1 . .
H H11D 0.72445 0.321699 0.362307 0.101 Uiso calc U . R 1 . .
H H11F 0.667717 0.345076 0.374411 0.101 Uiso calc U . R 1 . .
H H11E 0.718527 0.371142 0.411319 0.101 Uiso calc U . R 1 . .
C C112 0.6909(5) 0.3514(4) 0.2122(8) 0.070(3) Uani d . . . 1 . .
H H11G 0.698467 0.369168 0.161828 0.105 Uiso calc U . R 1 . .
H H11H 0.652894 0.346967 0.217123 0.105 Uiso calc U . R 1 . .
H H11I 0.708086 0.319992 0.210328 0.105 Uiso calc U . R 1 . .
C C113 0.8597(4) 0.5035(3) 0.2843(7) 0.060(2) Uani d . . . 1 . .
H H113 0.828786 0.525435 0.286431 0.072 Uiso calc U . R 1 . .
C C114 0.8934(8) 0.5158(5) 0.3559(8) 0.114(7) Uani d . . . 1 . .
H H11J 0.873894 0.510233 0.406541 0.171 Uiso calc U . R 1 . .
H H11K 0.903583 0.549674 0.352691 0.171 Uiso calc U . R 1 . .
H H11L 0.924881 0.495657 0.355591 0.171 Uiso calc U . R 1 . .
C C115 0.8873(7) 0.5142(5) 0.2053(8) 0.099(5) Uani d . . . 1 . .
H H11M 0.917787 0.492978 0.199903 0.148 Uiso calc U . R 1 . .
H H11N 0.898983 0.547692 0.205283 0.148 Uiso calc U . R 1 . .
H H11O 0.86324 0.508819 0.159227 0.148 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O2 . 2.512(6) ?
K1 O7 . 2.627(6) ?
K1 C70 . 2.867(7) ?
K1 C71 . 3.251(8) ?
K1 C15 . 3.320(8) ?
K1 C14 . 3.336(9) ?
K1 C16 . 3.356(8) ?
K1 C1 . 3.389(9) ?
K1 C17 . 3.390(8) ?
K1 C12 . 3.401(9) ?
K1 C13 . 3.405(9) ?
K1 C89 . 3.408(9) ?
K2 O3 . 2.602(6) ?
K2 O2 . 2.617(6) ?
K2 C1 . 2.661(7) ?
K2 O1 . 2.928(6) ?
K2 C37 . 3.128(9) ?
K2 C40 . 3.161(8) ?
K2 C39 . 3.167(8) ?
K2 C38 . 3.167(9) ?
K2 C35 . 3.185(8) ?
K2 C36 . 3.185(8) ?
K2 C2 . 3.318(8) ?
K2 K9 . 3.651(3) ?
K3 O5 . 2.531(6) ?
K3 O3 . 2.715(6) ?
K3 C24 . 2.935(9) ?
K3 C25 . 3.101(9) ?
K3 N2 . 3.174(8) ?
K3 C61 . 3.280(9) ?
K3 C62 . 3.281(9) ?
K3 C42 . 3.298(10) ?
K3 C63 . 3.350(10) ?
K3 C60 . 3.352(10) ?
K3 C58 . 3.395(9) ?
K3 C59 . 3.398(10) ?
K4 O7 . 2.524(6) ?
K4 C47 . 2.678(8) ?
K4 O5 . 2.727(6) ?
K4 O6 . 2.962(6) ?
K4 C83 . 3.116(9) ?
K4 C84 . 3.134(9) ?
K4 C82 . 3.195(8) ?
K4 C85 . 3.213(9) ?
K4 C48 . 3.244(8) ?
K4 C81 . 3.264(7) ?
K4 C86 . 3.264(8) ?
K4 C70 . 3.376(8) ?
K5 O8 . 2.491(7) ?
K5 O1 . 2.544(6) ?
K5 O10 . 2.578(6) ?
K5 C101 . 3.151(10) ?
K5 C1 . 3.234(7) ?
K5 K9 . 3.623(2) ?
K5 K8 . 3.735(3) ?
K5 K6 . 3.767(2) ?
K6 O1 . 2.491(6) ?
K6 O4 . 2.689(6) ?
K6 O9 . 2.703(7) ?
K6 O10 . 2.750(7) ?
K6 O3 . 2.964(6) ?
K6 C93 . 3.028(8) ?
K6 C24 . 3.176(8) ?
K6 K10 . 3.499(3) ?
K6 K7 . 3.500(3) ?
K6 K9 . 3.527(3) ?
K7 O6 . 2.569(7) ?
K7 O4 . 2.580(8) ?
K7 O9 . 2.581(6) ?
K7 C47 . 2.862(9) ?
K7 O5 . 2.971(6) ?
K7 C24 . 3.205(9) ?
K7 O3 . 3.314(6) ?
K7 C93 . 3.475(8) ?
K7 K9 . 3.491(3) ?
K7 K10 . 3.577(3) ?
K8 O6 . 2.486(6) ?
K8 O8 . 2.640(6) ?
K8 O10 . 2.674(7) ?
K8 C93 . 3.292(9) ?
K8 C55 3_666 3.447(10) ?
K8 C102 . 3.472(9) ?
K8 C70 . 3.513(7) ?
K8 K9 . 3.717(2) ?
K9 O7 . 2.598(6) ?
K9 O1 . 2.833(7) ?
K9 O2 . 2.836(6) ?
K9 O5 . 2.895(6) ?
K9 O3 . 2.955(6) ?
K9 O8 . 3.002(6) ?
K9 O6 . 3.174(6) ?
K9 C70 . 3.239(8) ?
K9 C1 . 3.275(9) ?
K9 C47 . 3.523(9) ?
K10 O4 . 2.505(6) ?
K10 O9 . 2.531(6) ?
K10 C108 . 3.066(8) ?
K10 C107 . 3.080(9) ?
K10 C109 . 3.082(8) ?
K10 C106 . 3.110(10) ?
K10 C104 . 3.198(7) ?
K10 C105 . 3.201(9) ?
K10 C111 . 3.415(13) ?
K10 C31 . 3.508(10) ?
O1 C1 . 1.337(9) ?
O2 C1 . 1.306(11) ?
O3 C24 . 1.335(10) ?
O4 C24 . 1.322(10) ?
O5 C47 . 1.333(10) ?
O6 C47 . 1.321(10) ?
O7 C70 . 1.320(9) ?
O8 C70 . 1.326(10) ?
O9 C93 . 1.342(10) ?
O10 C93 . 1.304(9) ?
N1 C12 . 1.429(11) ?
N1 C2 . 1.449(10) ?
N1 C5 . 1.457(12) ?
N2 C35 . 1.446(12) ?
N2 C25 . 1.486(10) ?
N2 C28 . 1.508(10) ?
N3 C48 . 1.446(12) ?
N3 C58 . 1.447(11) ?
N3 C51 . 1.454(13) ?
N4 C81 . 1.422(10) ?
N4 C71 . 1.457(10) ?
N4 C74 . 1.478(9) ?
N5 C104 . 1.416(10) ?
N5 C94 . 1.455(9) ?
N5 C97 . 1.482(9) ?
C1 C2 . 1.400(13) ?
C2 C3 . 1.527(13) ?
C3 C4 . 1.542(13) ?
C3 C10 . 1.549(13) ?
C3 C8 . 1.581(13) ?
C4 C5 . 1.540(13) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C7 . 1.538(13) ?
C5 C6 . 1.552(14) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.511(15) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.529(14) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.417(12) ?
C12 C13 . 1.425(12) ?
C13 C14 . 1.394(13) ?
C13 C21 . 1.488(13) ?
C14 C15 . 1.361(14) ?
C14 H14 . 0.95 ?
C15 C16 . 1.402(12) ?
C15 H15 . 0.95 ?
C16 C17 . 1.389(12) ?
C16 H16 . 0.95 ?
C17 C18 . 1.518(11) ?
C18 C20 . 1.520(13) ?
C18 C19 . 1.538(12) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C23 . 1.524(12) ?
C21 C22 . 1.527(15) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.378(11) ?
C25 C26 . 1.537(11) ?
C26 C33 . 1.505(15) ?
C26 C27 . 1.562(12) ?
C26 C31 . 1.603(14) ?
C27 C28 . 1.537(13) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.501(18) ?
C28 C30 . 1.512(17) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.511(16) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.526(11) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.396(13) ?
C35 C40 . 1.409(12) ?
C36 C37 . 1.400(13) ?
C36 C44 . 1.526(13) ?
C37 C38 . 1.388(14) ?
C37 H37 . 0.95 ?
C38 C39 . 1.351(15) ?
C38 H38 . 0.95 ?
C39 C40 . 1.395(14) ?
C39 H39 . 0.95 ?
C40 C41 . 1.528(15) ?
C41 C43 . 1.521(13) ?
C41 C42 . 1.538(15) ?
C41 H41 . 1.0 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C42 H42A . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C46 . 1.533(14) ?
C44 C45 . 1.536(13) ?
C44 H44 . 1.0 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C48 . 1.387(13) ?
C48 C49 . 1.555(12) ?
C49 C50 . 1.542(14) ?
C49 C54 . 1.545(12) ?
C49 C56 . 1.556(13) ?
C50 C51 . 1.553(14) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.541(13) ?
C51 C53 . 1.542(14) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.549(13) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55C . 0.98 ?
C55 H55B . 0.98 ?
C55 H55A . 0.98 ?
C56 C57 . 1.505(18) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.401(13) ?
C58 C63 . 1.409(13) ?
C59 C60 . 1.413(14) ?
C59 C67 . 1.499(15) ?
C60 C61 . 1.366(15) ?
C60 H60 . 0.95 ?
C61 C62 . 1.373(15) ?
C61 H61 . 0.95 ?
C62 C63 . 1.401(14) ?
C62 H62 . 0.95 ?
C63 C64 . 1.511(14) ?
C64 C66 . 1.528(13) ?
C64 C65 . 1.548(18) ?
C64 H64 . 1.0 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C69 . 1.535(15) ?
C67 C68 . 1.541(13) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C71 . 1.390(11) ?
C71 C72 . 1.549(10) ?
C72 C77 . 1.527(13) ?
C72 C73 . 1.552(11) ?
C72 C79 . 1.569(11) ?
C73 C74 . 1.539(11) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.530(12) ?
C74 C76 . 1.537(13) ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 C78 . 1.539(10) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 C80 . 1.527(12) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 C86 . 1.417(11) ?
C81 C82 . 1.426(11) ?
C82 C83 . 1.406(12) ?
C82 C90 . 1.504(12) ?
C83 C84 . 1.362(13) ?
C83 H83 . 0.95 ?
C84 C85 . 1.394(13) ?
C84 H84 . 0.95 ?
C85 C86 . 1.406(12) ?
C85 H85 . 0.95 ?
C86 C87 . 1.519(11) ?
C87 C88 . 1.516(13) ?
C87 C89 . 1.522(12) ?
C87 H87 . 1.0 ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 H89C . 0.98 ?
C89 H89A . 0.98 ?
C89 H89B . 0.98 ?
C90 C91 . 1.524(12) ?
C90 C92 . 1.526(13) ?
C90 H90 . 1.0 ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
C92 H92A . 0.98 ?
C92 H92B . 0.98 ?
C92 H92C . 0.98 ?
C93 C94 . 1.385(11) ?
C94 C95 . 1.537(10) ?
C95 C96 . 1.550(11) ?
C95 C102 . 1.551(12) ?
C95 C100 . 1.553(12) ?
C96 C97 . 1.538(11) ?
C96 H96A . 0.99 ?
C96 H96B . 0.99 ?
C97 C98 . 1.521(14) ?
C97 C99 . 1.535(12) ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 H99A . 0.98 ?
C99 H99B . 0.98 ?
C99 H99C . 0.98 ?
C100 C101 . 1.529(13) ?
C100 H10C . 0.99 ?
C100 H10D . 0.99 ?
C101 H10E . 0.98 ?
C101 H10F . 0.98 ?
C101 H10G . 0.98 ?
C102 C103 . 1.536(11) ?
C102 H10I . 0.99 ?
C102 H10H . 0.99 ?
C103 H10J . 0.98 ?
C103 H10K . 0.98 ?
C103 H10L . 0.98 ?
C104 C105 . 1.403(13) ?
C104 C109 . 1.424(12) ?
C105 C106 . 1.408(12) ?
C105 C113 . 1.515(12) ?
C106 C107 . 1.387(13) ?
C106 H106 . 0.95 ?
C107 C108 . 1.371(14) ?
C107 H107 . 0.95 ?
C108 C109 . 1.413(12) ?
C108 H108 . 0.95 ?
C109 C110 . 1.510(14) ?
C110 C111 . 1.520(16) ?
C110 C112 . 1.530(15) ?
C110 H110 . 1.0 ?
C111 H11D . 0.98 ?
C111 H11F . 0.98 ?
C111 H11E . 0.98 ?
C112 H11G . 0.98 ?
C112 H11H . 0.98 ?
C112 H11I . 0.98 ?
C113 C114 . 1.487(18) ?
C113 C115 . 1.502(19) ?
C113 H113 . 1.0 ?
C114 H11J . 0.98 ?
C114 H11K . 0.98 ?
C114 H11L . 0.98 ?
C115 H11M . 0.98 ?
C115 H11N . 0.98 ?
C115 H11O . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 K1 O7 . . 91.04(18) ?
O2 K1 C70 . . 101.1(2) ?
O7 K1 C70 . . 27.36(19) ?
O2 K1 C71 . . 125.86(19) ?
O7 K1 C71 . . 45.32(17) ?
C70 K1 C71 . . 25.3(2) ?
O2 K1 C15 . . 107.3(2) ?
O7 K1 C15 . . 160.1(2) ?
C70 K1 C15 . . 146.7(2) ?
C71 K1 C15 . . 122.5(2) ?
O2 K1 C14 . . 100.9(2) ?
O7 K1 C14 . . 160.5(2) ?
C70 K1 C14 . . 133.6(2) ?
C71 K1 C14 . . 115.7(2) ?
C15 K1 C14 . . 23.6(2) ?
O2 K1 C16 . . 89.7(2) ?
O7 K1 C16 . . 155.1(2) ?
C70 K1 C16 . . 169.2(2) ?
C71 K1 C16 . . 144.0(2) ?
C15 K1 C16 . . 24.2(2) ?
C14 K1 C16 . . 41.7(2) ?
O2 K1 C1 . . 19.07(18) ?
O7 K1 C1 . . 95.69(19) ?
C70 K1 C1 . . 96.9(2) ?
C71 K1 C1 . . 118.51(19) ?
C15 K1 C1 . . 104.2(2) ?
C14 K1 C1 . . 91.1(2) ?
C16 K1 C1 . . 93.1(2) ?
O2 K1 C17 . . 66.46(19) ?
O7 K1 C17 . . 150.49(18) ?
C70 K1 C17 . . 166.4(2) ?
C71 K1 C17 . . 164.12(19) ?
C15 K1 C17 . . 42.4(2) ?
C14 K1 C17 . . 48.7(2) ?
C16 K1 C17 . . 23.8(2) ?
C1 K1 C17 . . 69.48(19) ?
O2 K1 C12 . . 59.74(19) ?
O7 K1 C12 . . 150.18(19) ?
C70 K1 C12 . . 144.7(2) ?
C71 K1 C12 . . 148.2(2) ?
C15 K1 C12 . . 49.5(2) ?
C14 K1 C12 . . 42.1(2) ?
C16 K1 C12 . . 42.1(2) ?
C1 K1 C12 . . 54.79(19) ?
C17 K1 C12 . . 24.1(2) ?
O2 K1 C13 . . 78.3(2) ?
O7 K1 C13 . . 154.8(2) ?
C70 K1 C13 . . 132.4(2) ?
C71 K1 C13 . . 125.6(2) ?
C15 K1 C13 . . 42.2(2) ?
C14 K1 C13 . . 23.8(2) ?
C16 K1 C13 . . 48.9(2) ?
C1 K1 C13 . . 67.3(2) ?
C17 K1 C13 . . 42.2(2) ?
C12 K1 C13 . . 24.2(2) ?
O2 K1 C89 . . 98.5(2) ?
O7 K1 C89 . . 64.4(2) ?
C70 K1 C89 . . 88.3(2) ?
C71 K1 C89 . . 89.5(2) ?
C15 K1 C89 . . 104.1(2) ?
C14 K1 C89 . . 127.7(2) ?
C16 K1 C89 . . 90.8(2) ?
C1 K1 C89 . . 117.2(2) ?
C17 K1 C89 . . 98.9(2) ?
C12 K1 C89 . . 121.9(2) ?
C13 K1 C89 . . 139.3(2) ?
O3 K2 O2 . . 103.80(19) ?
O3 K2 C1 . . 105.6(2) ?
O2 K2 C1 . . 28.6(2) ?
O3 K2 O1 . . 81.87(17) ?
O2 K2 O1 . . 47.86(17) ?
C1 K2 O1 . . 27.15(19) ?
O3 K2 C37 . . 103.1(2) ?
O2 K2 C37 . . 153.1(2) ?
C1 K2 C37 . . 138.8(3) ?
O1 K2 C37 . . 137.3(2) ?
O3 K2 C40 . . 78.9(2) ?
O2 K2 C40 . . 135.0(2) ?
C1 K2 C40 . . 163.4(3) ?
O1 K2 C40 . . 160.5(2) ?
C37 K2 C40 . . 52.0(3) ?
O3 K2 C39 . . 104.4(2) ?
O2 K2 C39 . . 127.4(2) ?
C1 K2 C39 . . 146.4(2) ?
O1 K2 C39 . . 173.4(2) ?
C37 K2 C39 . . 43.9(3) ?
C40 K2 C39 . . 25.5(2) ?
O3 K2 C38 . . 117.2(2) ?
O2 K2 C38 . . 133.6(2) ?
C1 K2 C38 . . 136.6(3) ?
O1 K2 C38 . . 152.8(3) ?
C37 K2 C38 . . 25.5(3) ?
C40 K2 C38 . . 44.6(3) ?
C39 K2 C38 . . 24.6(3) ?
O3 K2 C35 . . 64.5(2) ?
O2 K2 C35 . . 154.9(2) ?
C1 K2 C35 . . 168.6(2) ?
O1 K2 C35 . . 141.49(19) ?
C37 K2 C35 . . 45.1(3) ?
C40 K2 C35 . . 25.7(2) ?
C39 K2 C35 . . 45.0(2) ?
C38 K2 C35 . . 52.7(2) ?
O3 K2 C36 . . 77.5(2) ?
O2 K2 C36 . . 178.6(2) ?
C1 K2 C36 . . 151.7(3) ?
O1 K2 C36 . . 133.2(2) ?
C37 K2 C36 . . 25.6(2) ?
C40 K2 C36 . . 44.5(3) ?
C39 K2 C36 . . 51.5(2) ?
C38 K2 C36 . . 45.0(2) ?
C35 K2 C36 . . 25.3(2) ?
O3 K2 C2 . . 125.8(2) ?
O2 K2 C2 . . 45.2(2) ?
C1 K2 C2 . . 24.0(2) ?
O1 K2 C2 . . 43.96(18) ?
C37 K2 C2 . . 115.6(3) ?
C40 K2 C2 . . 155.2(2) ?
C39 K2 C2 . . 129.8(2) ?
C38 K2 C2 . . 113.7(3) ?
C35 K2 C2 . . 159.6(2) ?
C36 K2 C2 . . 134.5(2) ?
O3 K2 K9 . . 53.26(13) ?
O2 K2 K9 . . 50.57(13) ?
C1 K2 K9 . . 60.10(19) ?
O1 K2 K9 . . 49.51(13) ?
C37 K2 K9 . . 156.3(2) ?
C40 K2 K9 . . 114.4(2) ?
C39 K2 K9 . . 132.9(2) ?
C38 K2 K9 . . 157.5(2) ?
C35 K2 K9 . . 113.32(18) ?
C36 K2 K9 . . 130.73(16) ?
C2 K2 K9 . . 84.11(16) ?
O5 K3 O3 . . 88.51(18) ?
O5 K3 C24 . . 101.8(2) ?
O3 K3 C24 . . 27.0(2) ?
O5 K3 C25 . . 127.4(2) ?
O3 K3 C25 . . 47.83(19) ?
C24 K3 C25 . . 26.2(2) ?
O5 K3 N2 . . 147.35(18) ?
O3 K3 N2 . . 58.85(18) ?
C24 K3 N2 . . 48.5(2) ?
C25 K3 N2 . . 27.37(18) ?
O5 K3 C61 . . 108.0(2) ?
O3 K3 C61 . . 161.3(2) ?
C24 K3 C61 . . 136.2(3) ?
C25 K3 C61 . . 113.6(3) ?
N2 K3 C61 . . 104.1(2) ?
O5 K3 C62 . . 97.4(2) ?
O3 K3 C62 . . 148.4(2) ?
C24 K3 C62 . . 122.2(3) ?
C25 K3 C62 . . 107.4(3) ?
N2 K3 C62 . . 109.9(2) ?
C61 K3 C62 . . 24.2(3) ?
O5 K3 C42 . . 103.1(2) ?
O3 K3 C42 . . 76.7(2) ?
C24 K3 C42 . . 96.5(3) ?
C25 K3 C42 . . 94.4(2) ?
N2 K3 C42 . . 72.4(2) ?
C61 K3 C42 . . 106.8(3) ?
C62 K3 C42 . . 130.9(3) ?
O5 K3 C63 . . 73.3(2) ?
O3 K3 C63 . . 141.3(2) ?
C24 K3 C63 . . 123.5(3) ?
C25 K3 C63 . . 119.9(2) ?
N2 K3 C63 . . 131.1(2) ?
C61 K3 C63 . . 43.0(3) ?
C62 K3 C63 . . 24.4(2) ?
C42 K3 C63 . . 139.9(3) ?
O5 K3 C60 . . 94.1(2) ?
O3 K3 C60 . . 168.9(2) ?
C24 K3 C60 . . 159.6(2) ?
C25 K3 C60 . . 134.8(2) ?
N2 K3 C60 . . 118.1(2) ?
C61 K3 C60 . . 23.7(3) ?
C62 K3 C60 . . 41.9(3) ?
C42 K3 C60 . . 92.1(3) ?
C63 K3 C60 . . 49.5(2) ?
O5 K3 C58 . . 58.75(19) ?
O3 K3 C58 . . 144.82(19) ?
C24 K3 C58 . . 140.7(2) ?
C25 K3 C58 . . 143.7(2) ?
N2 K3 C58 . . 151.87(18) ?
C61 K3 C58 . . 49.5(2) ?
C62 K3 C58 . . 42.2(2) ?
C42 K3 C58 . . 120.2(2) ?
C63 K3 C58 . . 24.1(2) ?
C60 K3 C58 . . 42.3(2) ?
O5 K3 C59 . . 70.0(2) ?
O3 K3 C59 . . 156.5(2) ?
C24 K3 C59 . . 164.4(2) ?
C25 K3 C59 . . 155.2(2) ?
N2 K3 C59 . . 142.2(2) ?
C61 K3 C59 . . 42.2(3) ?
C62 K3 C59 . . 48.8(3) ?
C42 K3 C59 . . 98.3(3) ?
C63 K3 C59 . . 42.2(2) ?
C60 K3 C59 . . 24.2(2) ?
C58 K3 C59 . . 23.8(2) ?
O7 K4 C47 . . 109.5(2) ?
O7 K4 O5 . . 98.50(18) ?
C47 K4 O5 . . 28.5(2) ?
O7 K4 O6 . . 90.03(19) ?
C47 K4 O6 . . 26.5(2) ?
O5 K4 O6 . . 46.16(16) ?
O7 K4 C83 . . 101.9(2) ?
C47 K4 C83 . . 136.5(3) ?
O5 K4 C83 . . 159.3(2) ?
O6 K4 C83 . . 130.0(2) ?
O7 K4 C84 . . 108.6(2) ?
C47 K4 C84 . . 141.5(3) ?
O5 K4 C84 . . 145.4(2) ?
O6 K4 C84 . . 150.2(2) ?
C83 K4 C84 . . 25.2(2) ?
O7 K4 C82 . . 77.4(2) ?
C47 K4 C82 . . 142.8(2) ?
O5 K4 C82 . . 168.5(2) ?
O6 K4 C82 . . 122.6(2) ?
C83 K4 C82 . . 25.7(2) ?
C84 K4 C82 . . 45.0(2) ?
O7 K4 C85 . . 90.2(2) ?
C47 K4 C85 . . 157.0(2) ?
O5 K4 C85 . . 139.7(2) ?
O6 K4 C85 . . 174.0(2) ?
C83 K4 C85 . . 44.1(2) ?
C84 K4 C85 . . 25.3(2) ?
C82 K4 C85 . . 51.6(2) ?
O7 K4 C48 . . 133.7(2) ?
C47 K4 C48 . . 24.8(3) ?
O5 K4 C48 . . 45.8(2) ?
O6 K4 C48 . . 44.9(2) ?
C83 K4 C48 . . 115.0(2) ?
C84 K4 C48 . . 116.8(2) ?
C82 K4 C48 . . 130.8(2) ?
C85 K4 C48 . . 135.9(2) ?
O7 K4 C81 . . 58.1(2) ?
C47 K4 C81 . . 158.2(2) ?
O5 K4 C81 . . 155.7(2) ?
O6 K4 C81 . . 131.80(19) ?
C83 K4 C81 . . 45.0(2) ?
C84 K4 C81 . . 52.4(2) ?
C82 K4 C81 . . 25.5(2) ?
C85 K4 C81 . . 44.2(2) ?
C48 K4 C81 . . 156.2(2) ?
O7 K4 C86 . . 65.6(2) ?
C47 K4 C86 . . 171.6(2) ?
O5 K4 C86 . . 143.5(2) ?
O6 K4 C86 . . 153.4(2) ?
C83 K4 C86 . . 51.8(2) ?
C84 K4 C86 . . 44.8(2) ?
C82 K4 C86 . . 44.4(2) ?
C85 K4 C86 . . 25.1(2) ?
C48 K4 C86 . . 160.7(2) ?
C81 K4 C86 . . 25.07(19) ?
O7 K4 C70 . . 19.90(18) ?
C47 K4 C70 . . 107.0(2) ?
O5 K4 C70 . . 105.89(19) ?
O6 K4 C70 . . 82.72(18) ?
C83 K4 C70 . . 92.5(2) ?
C84 K4 C70 . . 106.9(2) ?
C82 K4 C70 . . 66.8(2) ?
C85 K4 C70 . . 95.5(2) ?
C48 K4 C70 . . 127.3(2) ?
C81 K4 C70 . . 54.7(2) ?
C86 K4 C70 . . 70.7(2) ?
O8 K5 O1 . . 103.1(2) ?
O8 K5 O10 . . 88.9(2) ?
O1 K5 O10 . . 86.47(19) ?
O8 K5 C101 . . 132.7(3) ?
O1 K5 C101 . . 115.1(3) ?
O10 K5 C101 . . 67.8(2) ?
O8 K5 C1 . . 96.7(2) ?
O1 K5 C1 . . 23.05(18) ?
O10 K5 C1 . . 108.60(19) ?
C101 K5 C1 . . 129.1(3) ?
O8 K5 K9 . . 55.13(13) ?
O1 K5 K9 . . 51.11(15) ?
O10 K5 K9 . . 71.09(13) ?
C101 K5 K9 . . 137.51(17) ?
C1 K5 K9 . . 56.73(16) ?
O8 K5 K8 . . 44.87(13) ?
O1 K5 K8 . . 106.37(14) ?
O10 K5 K8 . . 45.73(16) ?
C101 K5 K8 . . 96.2(2) ?
C1 K5 K8 . . 117.38(16) ?
K9 K5 K8 . . 60.67(5) ?
O8 K5 K6 . . 107.41(13) ?
O1 K5 K6 . . 41.03(13) ?
O10 K5 K6 . . 46.89(14) ?
C101 K5 K6 . . 86.44(19) ?
C1 K5 K6 . . 64.06(14) ?
K9 K5 K6 . . 56.97(5) ?
K8 K5 K6 . . 81.54(5) ?
O8 K5 K1 . . 54.06(14) ?
O1 K5 K1 . . 69.65(14) ?
O10 K5 K1 . . 126.53(14) ?
C101 K5 K1 . . 165.64(17) ?
C1 K5 K1 . . 51.04(16) ?
K9 K5 K1 . . 56.48(4) ?
K8 K5 K1 . . 95.22(5) ?
K6 K5 K1 . . 103.90(5) ?
O1 K6 O4 . . 130.1(2) ?
O1 K6 O9 . . 131.0(2) ?
O4 K6 O9 . . 73.24(18) ?
O1 K6 O10 . . 83.92(19) ?
O4 K6 O10 . . 114.0(2) ?
O9 K6 O10 . . 48.53(17) ?
O1 K6 O3 . . 83.00(18) ?
O4 K6 O3 . . 47.14(17) ?
O9 K6 O3 . . 106.93(18) ?
O10 K6 O3 . . 118.13(19) ?
O1 K6 C93 . . 109.1(2) ?
O4 K6 C93 . . 99.0(2) ?
O9 K6 C93 . . 26.30(19) ?
O10 K6 C93 . . 25.52(19) ?
O3 K6 C93 . . 123.9(2) ?
O1 K6 C24 . . 107.1(2) ?
O4 K6 C24 . . 24.3(2) ?
O9 K6 C24 . . 94.7(2) ?
O10 K6 C24 . . 125.6(2) ?
O3 K6 C24 . . 24.81(19) ?
C93 K6 C24 . . 118.6(2) ?
O1 K6 K10 . . 173.51(17) ?
O4 K6 K10 . . 45.45(13) ?
O9 K6 K10 . . 45.98(13) ?
O10 K6 K10 . . 94.07(13) ?
O3 K6 K10 . . 92.57(12) ?
C93 K6 K10 . . 69.48(15) ?
C24 K6 K10 . . 69.11(16) ?
O1 K6 K7 . . 112.11(16) ?
O4 K6 K7 . . 47.07(16) ?
O9 K6 K7 . . 47.05(14) ?
O10 K6 K7 . . 69.20(14) ?
O3 K6 K7 . . 61.02(13) ?
C93 K6 K7 . . 63.86(16) ?
C24 K6 K7 . . 57.14(16) ?
K10 K6 K7 . . 61.47(6) ?
O1 K6 K9 . . 52.82(15) ?
O4 K6 K9 . . 87.80(16) ?
O9 K6 K9 . . 94.35(15) ?
O10 K6 K9 . . 71.11(13) ?
O3 K6 K9 . . 53.32(12) ?
C93 K6 K9 . . 90.17(17) ?
C24 K6 K9 . . 74.69(17) ?
K10 K6 K9 . . 120.70(7) ?
K7 K6 K9 . . 59.58(5) ?
O1 K6 K5 . . 42.11(14) ?
O4 K6 K5 . . 143.22(18) ?
O9 K6 K5 . . 91.72(13) ?
O10 K6 K5 . . 43.19(12) ?
O3 K6 K5 . . 110.84(12) ?
C93 K6 K5 . . 67.44(15) ?
C24 K6 K5 . . 134.04(18) ?
K10 K6 K5 . . 136.92(7) ?
K7 K6 K5 . . 98.21(7) ?
K9 K6 K5 . . 59.45(5) ?
O1 K6 K2 . . 49.85(14) ?
O4 K6 K2 . . 85.69(13) ?
O9 K6 K2 . . 147.24(15) ?
O10 K6 K2 . . 125.90(13) ?
O3 K6 K2 . . 42.68(12) ?
C93 K6 K2 . . 149.09(17) ?
C24 K6 K2 . . 61.46(15) ?
K10 K6 K2 . . 128.43(6) ?
K7 K6 K2 . . 100.32(6) ?
K9 K6 K2 . . 59.34(5) ?
K5 K6 K2 . . 90.55(5) ?
O6 K7 O4 . . 150.2(2) ?
O6 K7 O9 . . 112.1(2) ?
O4 K7 O9 . . 77.1(2) ?
O6 K7 C47 . . 27.5(2) ?
O4 K7 C47 . . 136.2(2) ?
O9 K7 C47 . . 139.6(2) ?
O6 K7 O5 . . 47.03(17) ?
O4 K7 O5 . . 110.23(19) ?
O9 K7 O5 . . 147.84(17) ?
C47 K7 O5 . . 26.34(19) ?
O6 K7 C24 . . 129.2(2) ?
O4 K7 C24 . . 23.4(2) ?
O9 K7 C24 . . 96.5(2) ?
C47 K7 C24 . . 113.0(2) ?
O5 K7 C24 . . 86.9(2) ?
O6 K7 O3 . . 107.25(18) ?
O4 K7 O3 . . 43.20(17) ?
O9 K7 O3 . . 100.48(19) ?
C47 K7 O3 . . 97.1(2) ?
O5 K7 O3 . . 71.07(16) ?
C24 K7 O3 . . 23.56(18) ?
O6 K7 C93 . . 93.60(19) ?
O4 K7 C93 . . 90.7(2) ?
O9 K7 C93 . . 19.23(19) ?
C47 K7 C93 . . 121.0(2) ?
O5 K7 C93 . . 129.96(17) ?
C24 K7 C93 . . 105.9(2) ?
O3 K7 C93 . . 102.29(17) ?
O6 K7 K9 . . 60.95(14) ?
O4 K7 K9 . . 90.30(14) ?
O9 K7 K9 . . 97.46(14) ?
C47 K7 K9 . . 66.50(16) ?
O5 K7 K9 . . 52.49(11) ?
C24 K7 K9 . . 74.84(16) ?
O3 K7 K9 . . 51.40(10) ?
C93 K7 K9 . . 83.85(14) ?
O6 K7 K6 . . 113.31(15) ?
O4 K7 K6 . . 49.72(13) ?
O9 K7 K6 . . 50.04(15) ?
C47 K7 K6 . . 126.98(17) ?
O5 K7 K6 . . 109.82(12) ?
C24 K7 K6 . . 56.34(15) ?
O3 K7 K6 . . 51.48(10) ?
C93 K7 K6 . . 51.45(14) ?
K9 K7 K6 . . 60.59(5) ?
O6 K7 K10 . . 156.54(15) ?
O4 K7 K10 . . 44.44(14) ?
O9 K7 K10 . . 45.02(14) ?
C47 K7 K10 . . 173.37(17) ?
O5 K7 K10 . . 154.47(14) ?
C24 K7 K10 . . 67.80(17) ?
O3 K7 K10 . . 85.60(12) ?
C93 K7 K10 . . 64.03(14) ?
K9 K7 K10 . . 119.50(8) ?
K6 K7 K10 . . 59.26(6) ?
O6 K7 K3 . . 89.46(14) ?
O4 K7 K3 . . 71.14(14) ?
O9 K7 K3 . . 144.57(17) ?
C47 K7 K3 . . 65.85(16) ?
O5 K7 K3 . . 42.43(11) ?
C24 K7 K3 . . 49.28(16) ?
O3 K7 K3 . . 44.80(10) ?
C93 K7 K3 . . 145.70(15) ?
K9 K7 K3 . . 67.94(5) ?
K6 K7 K3 . . 96.24(6) ?
K10 K7 K3 . . 112.87(7) ?
O6 K8 O8 . . 100.03(19) ?
O6 K8 O10 . . 104.1(2) ?
O8 K8 O10 . . 83.82(19) ?
O6 K8 C93 . . 99.8(2) ?
O8 K8 C93 . . 106.2(2) ?
O10 K8 C93 . . 22.33(18) ?
O6 K8 C55 . 3_666 105.6(3) ?
O8 K8 C55 . 3_666 127.5(2) ?
O10 K8 C55 . 3_666 130.7(2) ?
C93 K8 C55 . 3_666 113.4(2) ?
O6 K8 C102 . . 149.7(2) ?
O8 K8 C102 . . 103.2(2) ?
O10 K8 C102 . . 59.8(2) ?
C93 K8 C102 . . 55.0(2) ?
C55 K8 C102 3_666 . 75.0(3) ?
O6 K8 C70 . . 87.10(19) ?
O8 K8 C70 . . 18.87(19) ?
O10 K8 C70 . . 100.29(18) ?
C93 K8 C70 . . 122.3(2) ?
C55 K8 C70 3_666 . 119.5(2) ?
C102 K8 C70 . . 119.63(19) ?
O6 K8 K9 . . 57.53(15) ?
O8 K8 K9 . . 53.12(12) ?
O10 K8 K9 . . 68.60(13) ?
C93 K8 K9 . . 82.98(15) ?
C55 K8 K9 3_666 . 159.4(2) ?
C102 K8 K9 . . 125.57(18) ?
C70 K8 K9 . . 53.14(13) ?
O6 K8 K5 . . 115.24(16) ?
O8 K8 K5 . . 41.73(14) ?
O10 K8 K5 . . 43.65(12) ?
C93 K8 K5 . . 65.54(14) ?
C55 K8 K5 3_666 . 138.9(2) ?
C102 K8 K5 . . 72.50(17) ?
C70 K8 K5 . . 60.07(13) ?
K9 K8 K5 . . 58.17(5) ?
O6 K8 K7 . . 41.85(15) ?
O8 K8 K7 . . 107.94(13) ?
O10 K8 K7 . . 64.68(13) ?
C93 K8 K7 . . 58.01(15) ?
C55 K8 K7 3_666 . 121.81(18) ?
C102 K8 K7 . . 111.27(14) ?
C70 K8 K7 . . 106.90(13) ?
K9 K8 K7 . . 55.21(5) ?
K5 K8 K7 . . 93.44(6) ?
O6 K8 K4 . . 40.94(14) ?
O8 K8 K4 . . 66.42(13) ?
O10 K8 K4 . . 120.53(13) ?
C93 K8 K4 . . 130.13(15) ?
C55 K8 K4 3_666 . 107.6(2) ?
C102 K8 K4 . . 168.85(14) ?
C70 K8 K4 . . 49.44(13) ?
K9 K8 K4 . . 52.16(5) ?
K5 K8 K4 . . 100.03(5) ?
K7 K8 K4 . . 76.91(5) ?
O6 K8 K6 . . 80.03(16) ?
O8 K8 K6 . . 78.93(14) ?
O10 K8 K6 . . 25.80(12) ?
C93 K8 K6 . . 37.26(14) ?
C55 K8 K6 3_666 . 149.83(19) ?
C102 K8 K6 . . 85.50(16) ?
C70 K8 K6 . . 90.04(13) ?
K9 K8 K6 . . 45.82(4) ?
K5 K8 K6 . . 49.51(4) ?
K7 K8 K6 . . 45.27(4) ?
K4 K8 K6 . . 95.95(5) ?
O7 K9 O1 . . 114.02(18) ?
O7 K9 O2 . . 84.77(18) ?
O1 K9 O2 . . 47.15(17) ?
O7 K9 O5 . . 92.70(18) ?
O1 K9 O5 . . 153.28(18) ?
O2 K9 O5 . . 142.53(17) ?
O7 K9 O3 . . 156.71(18) ?
O1 K9 O3 . . 77.69(17) ?
O2 K9 O3 . . 90.29(17) ?
O5 K9 O3 . . 77.52(16) ?
O7 K9 O8 . . 47.07(17) ?
O1 K9 O8 . . 85.00(18) ?
O2 K9 O8 . . 90.04(17) ?
O5 K9 O8 . . 115.18(18) ?
O3 K9 O8 . . 155.95(17) ?
O7 K9 O6 . . 84.18(18) ?
O1 K9 O6 . . 135.16(17) ?
O2 K9 O6 . . 167.97(17) ?
O5 K9 O6 . . 43.02(15) ?
O3 K9 O6 . . 101.74(16) ?
O8 K9 O6 . . 78.95(16) ?
O7 K9 C70 . . 22.95(19) ?
O1 K9 C70 . . 99.70(19) ?
O2 K9 C70 . . 86.17(17) ?
O5 K9 C70 . . 105.45(19) ?
O3 K9 C70 . . 176.46(18) ?
O8 K9 C70 . . 24.15(18) ?
O6 K9 C70 . . 81.80(17) ?
O7 K9 C1 . . 99.04(19) ?
O1 K9 C1 . . 23.91(18) ?
O2 K9 C1 . . 23.27(18) ?
O5 K9 C1 . . 157.68(18) ?
O3 K9 C1 . . 84.41(18) ?
O8 K9 C1 . . 86.46(18) ?
O6 K9 C1 . . 156.79(18) ?
C70 K9 C1 . . 92.25(19) ?
O7 K9 K7 . . 129.15(15) ?
O1 K9 K7 . . 104.05(13) ?
O2 K9 K7 . . 145.47(14) ?
O5 K9 K7 . . 54.48(12) ?
O3 K9 K7 . . 61.20(12) ?
O8 K9 K7 . . 108.12(12) ?
O6 K9 K7 . . 45.03(12) ?
C70 K9 K7 . . 122.04(14) ?
C1 K9 K7 . . 126.26(16) ?
O7 K9 C47 . . 86.52(19) ?
O1 K9 C47 . . 151.28(18) ?
O2 K9 C47 . . 160.77(19) ?
O5 K9 C47 . . 21.23(17) ?
O3 K9 C47 . . 90.98(18) ?
O8 K9 C47 . . 96.51(18) ?
O6 K9 C47 . . 21.96(16) ?
C70 K9 C47 . . 92.43(19) ?
C1 K9 C47 . . 174.3(2) ?
K7 K9 C47 . . 48.16(14) ?
O7 K9 K6 . . 148.51(14) ?
O1 K9 K6 . . 44.47(12) ?
O2 K9 K6 . . 88.14(13) ?
O5 K9 K6 . . 110.97(13) ?
O3 K9 K6 . . 53.54(12) ?
O8 K9 K6 . . 102.44(13) ?
O6 K9 K6 . . 98.87(12) ?
C70 K9 K6 . . 126.03(15) ?
C1 K9 K6 . . 66.60(15) ?
K7 K9 K6 . . 59.83(5) ?
C47 K9 K6 . . 107.92(14) ?
O4 K10 O9 . . 79.4(2) ?
O4 K10 C108 . . 164.7(3) ?
O9 K10 C108 . . 101.4(2) ?
O4 K10 C107 . . 164.9(3) ?
O9 K10 C107 . . 113.4(2) ?
C108 K10 C107 . . 25.8(3) ?
O4 K10 C109 . . 148.5(3) ?
O9 K10 C109 . . 75.0(2) ?
C108 K10 C109 . . 26.6(2) ?
C107 K10 C109 . . 46.6(2) ?
O4 K10 C106 . . 150.2(3) ?
O9 K10 C106 . . 98.0(2) ?
C108 K10 C106 . . 45.1(3) ?
C107 K10 C106 . . 25.9(2) ?
C109 K10 C106 . . 53.4(3) ?
O4 K10 C104 . . 138.8(2) ?
O9 K10 C104 . . 59.58(19) ?
C108 K10 C104 . . 46.0(2) ?
C107 K10 C104 . . 53.9(2) ?
C109 K10 C104 . . 26.1(2) ?
C106 K10 C104 . . 45.6(2) ?
O4 K10 C105 . . 140.0(2) ?
O9 K10 C105 . . 72.3(2) ?
C108 K10 C105 . . 52.4(2) ?
C107 K10 C105 . . 45.6(2) ?
C109 K10 C105 . . 45.2(2) ?
C106 K10 C105 . . 25.7(2) ?
C104 K10 C105 . . 25.3(2) ?
O4 K10 C111 . . 110.5(3) ?
O9 K10 C111 . . 73.8(2) ?
C108 K10 C111 . . 56.0(3) ?
C107 K10 C111 . . 81.8(3) ?
C109 K10 C111 . . 44.5(3) ?
C106 K10 C111 . . 96.9(3) ?
C104 K10 C111 . . 64.3(3) ?
C105 K10 C111 . . 88.3(3) ?
O4 K10 K6 . . 49.92(13) ?
O9 K10 K6 . . 50.18(15) ?
C108 K10 K6 . . 140.94(17) ?
C107 K10 K6 . . 131.77(19) ?
C109 K10 K6 . . 119.53(17) ?
C106 K10 K6 . . 105.88(19) ?
C104 K10 K6 . . 95.66(14) ?
C105 K10 K6 . . 90.07(16) ?
C111 K10 K6 . . 121.2(2) ?
O4 K10 C31 . . 56.0(2) ?
O9 K10 C31 . . 135.3(2) ?
C108 K10 C31 . . 122.1(2) ?
C107 K10 C31 . . 110.6(2) ?
C109 K10 C31 . . 146.9(2) ?
C106 K10 C31 . . 119.2(3) ?
C104 K10 C31 . . 164.1(3) ?
C105 K10 C31 . . 142.1(3) ?
C111 K10 C31 . . 120.9(3) ?
K6 K10 C31 . . 93.54(17) ?
O4 K10 K7 . . 46.17(17) ?
O9 K10 K7 . . 46.19(15) ?
C108 K10 K7 . . 124.4(2) ?
C107 K10 K7 . . 148.8(2) ?
C109 K10 K7 . . 102.30(19) ?
C106 K10 K7 . . 143.61(18) ?
C104 K10 K7 . . 99.98(17) ?
C105 K10 K7 . . 117.97(17) ?
C111 K10 K7 . . 70.3(2) ?
K6 K10 K7 . . 59.28(6) ?
C31 K10 K7 . . 95.9(2) ?
C1 O1 K6 . . 154.2(5) ?
C1 O1 K5 . . 108.8(4) ?
K6 O1 K5 . . 96.9(2) ?
C1 O1 K9 . . 96.9(5) ?
K6 O1 K9 . . 82.71(17) ?
K5 O1 K9 . . 84.53(19) ?
C1 O1 K2 . . 65.2(4) ?
K6 O1 K2 . . 89.60(18) ?
K5 O1 K2 . . 161.1(3) ?
K9 O1 K2 . . 78.65(16) ?
C1 O2 K1 . . 122.0(5) ?
C1 O2 K2 . . 77.6(4) ?
K1 O2 K2 . . 160.3(3) ?
C1 O2 K9 . . 97.6(4) ?
K1 O2 K9 . . 90.4(2) ?
K2 O2 K9 . . 83.98(16) ?
C24 O3 K2 . . 131.3(5) ?
C24 O3 K3 . . 85.7(4) ?
K2 O3 K3 . . 124.3(2) ?
C24 O3 K9 . . 140.5(5) ?
K2 O3 K9 . . 81.89(15) ?
K3 O3 K9 . . 90.88(19) ?
C24 O3 K6 . . 86.5(4) ?
K2 O3 K6 . . 86.75(16) ?
K3 O3 K6 . . 143.3(2) ?
K9 O3 K6 . . 73.13(13) ?
C24 O3 K7 . . 73.7(4) ?
K2 O3 K7 . . 144.2(2) ?
K3 O3 K7 . . 75.89(15) ?
K9 O3 K7 . . 67.39(13) ?
K6 O3 K7 . . 67.50(13) ?
C24 O4 K10 . . 164.6(6) ?
C24 O4 K7 . . 105.9(6) ?
K10 O4 K7 . . 89.4(2) ?
C24 O4 K6 . . 99.0(4) ?
K10 O4 K6 . . 84.63(18) ?
K7 O4 K6 . . 83.21(18) ?
C47 O5 K3 . . 140.7(5) ?
C47 O5 K4 . . 73.7(4) ?
K3 O5 K4 . . 143.1(2) ?
C47 O5 K9 . . 106.9(4) ?
K3 O5 K9 . . 96.14(19) ?
K4 O5 K9 . . 79.40(14) ?
C47 O5 K7 . . 72.3(4) ?
K3 O5 K7 . . 85.18(18) ?
K4 O5 K7 . . 126.80(19) ?
K9 O5 K7 . . 73.03(14) ?
C47 O6 K8 . . 170.3(5) ?
C47 O6 K7 . . 88.7(5) ?
K8 O6 K7 . . 98.0(2) ?
C47 O6 K4 . . 64.7(4) ?
K8 O6 K4 . . 105.7(2) ?
K7 O6 K4 . . 134.1(2) ?
C47 O6 K9 . . 94.0(5) ?
K8 O6 K9 . . 81.12(17) ?
K7 O6 K9 . . 74.02(17) ?
K4 O6 K9 . . 71.59(14) ?
C70 O7 K4 . . 119.5(5) ?
C70 O7 K9 . . 106.9(5) ?
K4 O7 K9 . . 89.09(17) ?
C70 O7 K1 . . 86.5(4) ?
K4 O7 K1 . . 151.9(2) ?
K9 O7 K1 . . 93.3(2) ?
C70 O8 K5 . . 142.4(5) ?
C70 O8 K8 . . 121.1(5) ?
K5 O8 K8 . . 93.40(19) ?
C70 O8 K9 . . 88.0(4) ?
K5 O8 K9 . . 81.97(17) ?
K8 O8 K9 . . 82.18(15) ?
C93 O9 K10 . . 148.3(6) ?
C93 O9 K7 . . 121.5(5) ?
K10 O9 K7 . . 88.79(18) ?
C93 O9 K6 . . 90.5(4) ?
K10 O9 K6 . . 83.8(2) ?
K7 O9 K6 . . 82.91(17) ?
C93 O10 K5 . . 158.4(6) ?
C93 O10 K8 . . 106.5(5) ?
K5 O10 K8 . . 90.62(19) ?
C93 O10 K6 . . 89.2(5) ?
K5 O10 K6 . . 89.92(19) ?
K8 O10 K6 . . 129.2(2) ?
C12 N1 C2 . . 120.2(7) ?
C12 N1 C5 . . 123.7(7) ?
C2 N1 C5 . . 108.9(7) ?
C35 N2 C25 . . 119.8(7) ?
C35 N2 C28 . . 117.5(7) ?
C25 N2 C28 . . 107.7(6) ?
C48 N3 C58 . . 122.4(8) ?
C48 N3 C51 . . 110.0(7) ?
C58 N3 C51 . . 121.8(7) ?
C81 N4 C71 . . 118.9(6) ?
C81 N4 C74 . . 122.6(7) ?
C71 N4 C74 . . 109.9(6) ?
C104 N5 C94 . . 123.6(6) ?
C104 N5 C97 . . 123.1(6) ?
C94 N5 C97 . . 109.8(6) ?
O2 C1 O1 . . 118.1(7) ?
O2 C1 C2 . . 122.2(7) ?
O1 C1 C2 . . 119.6(8) ?
C1 C2 N1 . . 122.2(8) ?
C1 C2 C3 . . 126.3(7) ?
N1 C2 C3 . . 110.6(8) ?
C2 C3 C4 . . 101.4(7) ?
C2 C3 C10 . . 110.1(7) ?
C4 C3 C10 . . 110.8(8) ?
C2 C3 C8 . . 111.3(8) ?
C4 C3 C8 . . 114.6(8) ?
C10 C3 C8 . . 108.4(8) ?
C5 C4 C3 . . 107.8(8) ?
C5 C4 H4A . . 110.2 ?
C3 C4 H4A . . 110.2 ?
C5 C4 H4B . . 110.2 ?
C3 C4 H4B . . 110.2 ?
H4A C4 H4B . . 108.5 ?
N1 C5 C7 . . 113.6(8) ?
N1 C5 C4 . . 103.0(7) ?
C7 C5 C4 . . 111.6(8) ?
N1 C5 C6 . . 110.7(7) ?
C7 C5 C6 . . 106.7(8) ?
C4 C5 C6 . . 111.2(8) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 118.5(10) ?
C9 C8 H8A . . 107.7 ?
C3 C8 H8A . . 107.7 ?
C9 C8 H8B . . 107.7 ?
C3 C8 H8B . . 107.7 ?
H8A C8 H8B . . 107.1 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 117.3(9) ?
C11 C10 H10A . . 108.0 ?
C3 C10 H10A . . 108.0 ?
C11 C10 H10B . . 108.0 ?
C3 C10 H10B . . 108.0 ?
H10A C10 H10B . . 107.2 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 118.9(8) ?
C17 C12 N1 . . 117.9(7) ?
C13 C12 N1 . . 123.2(7) ?
C17 C12 K1 . . 77.5(5) ?
C13 C12 K1 . . 78.1(5) ?
N1 C12 K1 . . 113.3(5) ?
C14 C13 C12 . . 118.5(8) ?
C14 C13 C21 . . 119.0(8) ?
C12 C13 C21 . . 122.6(8) ?
C14 C13 K1 . . 75.3(5) ?
C12 C13 K1 . . 77.7(5) ?
C21 C13 K1 . . 118.1(6) ?
C15 C14 C13 . . 122.9(8) ?
C15 C14 K1 . . 77.6(5) ?
C13 C14 K1 . . 80.8(5) ?
C15 C14 H14 . . 118.6 ?
C13 C14 H14 . . 118.6 ?
K1 C14 H14 . . 113.1 ?
C14 C15 C16 . . 119.0(8) ?
C14 C15 K1 . . 78.8(5) ?
C16 C15 K1 . . 79.3(5) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
K1 C15 H15 . . 111.9 ?
C17 C16 C15 . . 120.8(8) ?
C17 C16 K1 . . 79.5(5) ?
C15 C16 K1 . . 76.5(5) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
K1 C16 H16 . . 114.9 ?
C16 C17 C12 . . 120.0(7) ?
C16 C17 C18 . . 118.6(7) ?
C12 C17 C18 . . 121.5(7) ?
C16 C17 K1 . . 76.7(5) ?
C12 C17 K1 . . 78.4(5) ?
C18 C17 K1 . . 113.8(5) ?
C17 C18 C20 . . 112.0(8) ?
C17 C18 C19 . . 111.1(7) ?
C20 C18 C19 . . 111.5(8) ?
C17 C18 H18 . . 107.3 ?
C20 C18 H18 . . 107.3 ?
C19 C18 H18 . . 107.3 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C23 . . 113.0(8) ?
C13 C21 C22 . . 112.5(9) ?
C23 C21 C22 . . 107.1(9) ?
C13 C21 H21 . . 108.0 ?
C23 C21 H21 . . 108.0 ?
C22 C21 H21 . . 108.0 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O4 C24 O3 . . 117.8(7) ?
O4 C24 C25 . . 119.2(7) ?
O3 C24 C25 . . 123.0(7) ?
C24 C25 N2 . . 123.1(7) ?
C24 C25 C26 . . 124.8(7) ?
N2 C25 C26 . . 111.9(6) ?
C33 C26 C25 . . 110.9(8) ?
C33 C26 C27 . . 116.0(8) ?
C25 C26 C27 . . 99.8(7) ?
C33 C26 C31 . . 106.7(7) ?
C25 C26 C31 . . 111.4(7) ?
C27 C26 C31 . . 112.1(8) ?
C28 C27 C26 . . 109.2(8) ?
C28 C27 H27A . . 109.8 ?
C26 C27 H27A . . 109.8 ?
C28 C27 H27B . . 109.8 ?
C26 C27 H27B . . 109.8 ?
H27A C27 H27B . . 108.3 ?
C29 C28 N2 . . 108.9(9) ?
C29 C28 C30 . . 110.8(10) ?
N2 C28 C30 . . 112.4(8) ?
C29 C28 C27 . . 111.8(9) ?
N2 C28 C27 . . 102.6(7) ?
C30 C28 C27 . . 110.1(10) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C26 . . 116.4(8) ?
C32 C31 H31A . . 108.2 ?
C26 C31 H31A . . 108.2 ?
C32 C31 H31B . . 108.2 ?
C26 C31 H31B . . 108.2 ?
H31A C31 H31B . . 107.3 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C26 C33 C34 . . 117.9(10) ?
C26 C33 H33A . . 107.8 ?
C34 C33 H33A . . 107.8 ?
C26 C33 H33B . . 107.8 ?
C34 C33 H33B . . 107.8 ?
H33A C33 H33B . . 107.2 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C40 . . 117.8(8) ?
C36 C35 N2 . . 124.4(8) ?
C40 C35 N2 . . 117.8(9) ?
C36 C35 K2 . . 77.4(5) ?
C40 C35 K2 . . 76.2(4) ?
N2 C35 K2 . . 116.8(5) ?
C35 C36 C37 . . 120.0(8) ?
C35 C36 C44 . . 122.8(8) ?
C37 C36 C44 . . 117.2(9) ?
C35 C36 K2 . . 77.3(5) ?
C37 C36 K2 . . 74.9(5) ?
C44 C36 K2 . . 118.2(5) ?
C38 C37 C36 . . 121.3(10) ?
C38 C37 K2 . . 78.9(5) ?
C36 C37 K2 . . 79.5(5) ?
C38 C37 H37 . . 119.4 ?
C36 C37 H37 . . 119.4 ?
K2 C37 H37 . . 112.5 ?
C39 C38 C37 . . 118.5(9) ?
C39 C38 K2 . . 77.7(5) ?
C37 C38 K2 . . 75.7(5) ?
C39 C38 H38 . . 120.8 ?
C37 C38 H38 . . 120.8 ?
K2 C38 H38 . . 116.8 ?
C38 C39 C40 . . 122.1(9) ?
C38 C39 K2 . . 77.7(5) ?
C40 C39 K2 . . 77.0(4) ?
C38 C39 H39 . . 118.9 ?
C40 C39 H39 . . 118.9 ?
K2 C39 H39 . . 116.9 ?
C39 C40 C35 . . 120.1(10) ?
C39 C40 C41 . . 117.2(8) ?
C35 C40 C41 . . 122.5(9) ?
C39 C40 K2 . . 77.5(5) ?
C35 C40 K2 . . 78.1(4) ?
C41 C40 K2 . . 111.3(6) ?
C43 C41 C40 . . 113.2(10) ?
C43 C41 C42 . . 111.5(9) ?
C40 C41 C42 . . 110.3(7) ?
C43 C41 K3 . . 138.3(8) ?
C40 C41 K3 . . 104.6(5) ?
C42 C41 K3 . . 68.7(5) ?
C43 C41 H41 . . 107.2 ?
C40 C41 H41 . . 107.2 ?
C42 C41 H41 . . 107.2 ?
K3 C41 H41 . . 42.4 ?
C41 C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C42 H42A . . 109.5 ?
H42B C42 H42A . . 109.5 ?
H42C C42 H42A . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C36 C44 C46 . . 111.8(8) ?
C36 C44 C45 . . 109.9(7) ?
C46 C44 C45 . . 111.0(9) ?
C36 C44 H44 . . 108.0 ?
C46 C44 H44 . . 108.0 ?
C45 C44 H44 . . 108.0 ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O6 C47 O5 . . 115.2(7) ?
O6 C47 C48 . . 123.6(8) ?
O5 C47 C48 . . 121.2(7) ?
C47 C48 N3 . . 121.6(7) ?
C47 C48 C49 . . 127.8(8) ?
N3 C48 C49 . . 109.0(8) ?
C50 C49 C54 . . 111.1(8) ?
C50 C49 C48 . . 101.7(7) ?
C54 C49 C48 . . 111.1(7) ?
C50 C49 C56 . . 107.6(8) ?
C54 C49 C56 . . 109.1(8) ?
C48 C49 C56 . . 116.0(8) ?
C49 C50 C51 . . 107.0(7) ?
C49 C50 H50A . . 110.3 ?
C51 C50 H50A . . 110.3 ?
C49 C50 H50B . . 110.3 ?
C51 C50 H50B . . 110.3 ?
H50A C50 H50B . . 108.6 ?
N3 C51 C52 . . 114.3(8) ?
N3 C51 C53 . . 113.1(7) ?
C52 C51 C53 . . 107.4(9) ?
N3 C51 C50 . . 102.4(8) ?
C52 C51 C50 . . 110.2(8) ?
C53 C51 C50 . . 109.4(8) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C49 C54 C55 . . 115.9(8) ?
C49 C54 H54A . . 108.3 ?
C55 C54 H54A . . 108.3 ?
C49 C54 H54B . . 108.3 ?
C55 C54 H54B . . 108.3 ?
H54A C54 H54B . . 107.4 ?
C54 C55 H55C . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55C C55 H55B . . 109.5 ?
C54 C55 H55A . . 109.5 ?
H55C C55 H55A . . 109.5 ?
H55B C55 H55A . . 109.5 ?
C57 C56 C49 . . 116.8(9) ?
C57 C56 H56A . . 108.1 ?
C49 C56 H56A . . 108.1 ?
C57 C56 H56B . . 108.1 ?
C49 C56 H56B . . 108.1 ?
H56A C56 H56B . . 107.3 ?
C56 C57 H57A . . 109.5 ?
C56 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C56 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C59 C58 C63 . . 119.8(9) ?
C59 C58 N3 . . 118.8(8) ?
C63 C58 N3 . . 121.4(8) ?
C59 C58 K3 . . 78.2(5) ?
C63 C58 K3 . . 76.2(5) ?
N3 C58 K3 . . 115.9(5) ?
C58 C59 C60 . . 120.0(9) ?
C58 C59 C67 . . 122.3(9) ?
C60 C59 C67 . . 117.7(9) ?
C58 C59 K3 . . 78.0(6) ?
C60 C59 K3 . . 76.1(6) ?
C67 C59 K3 . . 114.9(6) ?
C61 C60 C59 . . 120.0(9) ?
C61 C60 K3 . . 75.2(6) ?
C59 C60 K3 . . 79.8(5) ?
C61 C60 H60 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
K3 C60 H60 . . 115.6 ?
C60 C61 C62 . . 120.1(10) ?
C60 C61 K3 . . 81.1(5) ?
C62 C61 K3 . . 78.0(5) ?
C60 C61 H61 . . 120.0 ?
C62 C61 H61 . . 120.0 ?
K3 C61 H61 . . 111.4 ?
C61 C62 C63 . . 122.3(10) ?
C61 C62 K3 . . 77.9(5) ?
C63 C62 K3 . . 80.6(5) ?
C61 C62 H62 . . 118.8 ?
C63 C62 H62 . . 118.8 ?
K3 C62 H62 . . 112.8 ?
C62 C63 C58 . . 117.9(9) ?
C62 C63 C64 . . 120.1(9) ?
C58 C63 C64 . . 121.8(9) ?
C62 C63 K3 . . 75.1(5) ?
C58 C63 K3 . . 79.7(5) ?
C64 C63 K3 . . 119.4(7) ?
C63 C64 C66 . . 112.6(9) ?
C63 C64 C65 . . 111.1(10) ?
C66 C64 C65 . . 109.6(9) ?
C63 C64 H64 . . 107.8 ?
C66 C64 H64 . . 107.8 ?
C65 C64 H64 . . 107.8 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C64 C66 H66A . . 109.5 ?
C64 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C64 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C59 C67 C69 . . 111.8(9) ?
C59 C67 C68 . . 111.2(9) ?
C69 C67 C68 . . 109.5(9) ?
C59 C67 H67 . . 108.1 ?
C69 C67 H67 . . 108.1 ?
C68 C67 H67 . . 108.1 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
O7 C70 O8 . . 117.8(7) ?
O7 C70 C71 . . 119.1(7) ?
O8 C70 C71 . . 123.0(7) ?
C70 C71 N4 . . 118.7(6) ?
C70 C71 C72 . . 129.7(7) ?
N4 C71 C72 . . 110.0(6) ?
C77 C72 C71 . . 109.4(7) ?
C77 C72 C73 . . 111.6(7) ?
C71 C72 C73 . . 101.2(6) ?
C77 C72 C79 . . 110.3(7) ?
C71 C72 C79 . . 117.5(7) ?
C73 C72 C79 . . 106.4(7) ?
C74 C73 C72 . . 108.7(6) ?
C74 C73 H73A . . 109.9 ?
C72 C73 H73A . . 109.9 ?
C74 C73 H73B . . 109.9 ?
C72 C73 H73B . . 109.9 ?
H73A C73 H73B . . 108.3 ?
N4 C74 C75 . . 111.6(7) ?
N4 C74 C76 . . 112.4(7) ?
C75 C74 C76 . . 108.0(7) ?
N4 C74 C73 . . 102.8(6) ?
C75 C74 C73 . . 111.4(7) ?
C76 C74 C73 . . 110.7(7) ?
C74 C75 H75A . . 109.5 ?
C74 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C74 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C74 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C74 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C72 C77 C78 . . 117.0(8) ?
C72 C77 H77A . . 108.1 ?
C78 C77 H77A . . 108.1 ?
C72 C77 H77B . . 108.1 ?
C78 C77 H77B . . 108.1 ?
H77A C77 H77B . . 107.3 ?
C77 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C77 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C80 C79 C72 . . 116.0(8) ?
C80 C79 H79A . . 108.3 ?
C72 C79 H79A . . 108.3 ?
C80 C79 H79B . . 108.3 ?
C72 C79 H79B . . 108.3 ?
H79A C79 H79B . . 107.4 ?
C79 C80 H80A . . 109.5 ?
C79 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
C79 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
C86 C81 N4 . . 118.7(7) ?
C86 C81 C82 . . 118.5(7) ?
N4 C81 C82 . . 122.7(7) ?
C86 C81 K4 . . 77.5(4) ?
N4 C81 K4 . . 116.0(5) ?
C82 C81 K4 . . 74.6(4) ?
C83 C82 C81 . . 119.3(7) ?
C83 C82 C90 . . 118.4(7) ?
C81 C82 C90 . . 122.3(8) ?
C83 C82 K4 . . 74.0(5) ?
C81 C82 K4 . . 79.9(5) ?
C90 C82 K4 . . 117.3(5) ?
C84 C83 C82 . . 122.1(8) ?
C84 C83 K4 . . 78.2(5) ?
C82 C83 K4 . . 80.3(5) ?
C84 C83 H83 . . 118.9 ?
C82 C83 H83 . . 118.9 ?
K4 C83 H83 . . 112.7 ?
C83 C84 C85 . . 119.3(8) ?
C83 C84 K4 . . 76.7(5) ?
C85 C84 K4 . . 80.5(5) ?
C83 C84 H84 . . 120.4 ?
C85 C84 H84 . . 120.4 ?
K4 C84 H84 . . 113.1 ?
C84 C85 C86 . . 121.3(8) ?
C84 C85 K4 . . 74.2(5) ?
C86 C85 K4 . . 79.5(5) ?
C84 C85 H85 . . 119.4 ?
C86 C85 H85 . . 119.4 ?
K4 C85 H85 . . 117.6 ?
C85 C86 C81 . . 119.5(7) ?
C85 C86 C87 . . 118.4(7) ?
C81 C86 C87 . . 122.0(7) ?
C85 C86 K4 . . 75.4(5) ?
C81 C86 K4 . . 77.4(4) ?
C87 C86 K4 . . 115.1(5) ?
C88 C87 C86 . . 111.8(7) ?
C88 C87 C89 . . 110.4(7) ?
C86 C87 C89 . . 111.3(7) ?
C88 C87 K1 . . 132.8(5) ?
C86 C87 K1 . . 109.7(5) ?
C89 C87 K1 . . 73.2(5) ?
C88 C87 H87 . . 107.7 ?
C86 C87 H87 . . 107.7 ?
C89 C87 H87 . . 107.7 ?
K1 C87 H87 . . 36.7 ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C87 C89 H89C . . 109.5 ?
C87 C89 H89A . . 109.5 ?
H89C C89 H89A . . 109.5 ?
C87 C89 H89B . . 109.5 ?
H89C C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C82 C90 C91 . . 110.9(7) ?
C82 C90 C92 . . 113.4(8) ?
C91 C90 C92 . . 110.5(8) ?
C82 C90 H90 . . 107.3 ?
C91 C90 H90 . . 107.3 ?
C92 C90 H90 . . 107.3 ?
C90 C91 H91A . . 109.5 ?
C90 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C90 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C90 C92 H92A . . 109.5 ?
C90 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C90 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
O10 C93 O9 . . 115.8(7) ?
O10 C93 C94 . . 123.8(7) ?
O9 C93 C94 . . 120.0(7) ?
C93 C94 N5 . . 119.5(6) ?
C93 C94 C95 . . 129.8(7) ?
N5 C94 C95 . . 108.7(6) ?
C94 C95 C96 . . 102.1(6) ?
C94 C95 C102 . . 110.5(7) ?
C96 C95 C102 . . 112.6(7) ?
C94 C95 C100 . . 115.9(7) ?
C96 C95 C100 . . 106.6(7) ?
C102 C95 C100 . . 109.1(7) ?
C97 C96 C95 . . 108.2(6) ?
C97 C96 H96A . . 110.1 ?
C95 C96 H96A . . 110.1 ?
C97 C96 H96B . . 110.1 ?
C95 C96 H96B . . 110.1 ?
H96A C96 H96B . . 108.4 ?
N5 C97 C98 . . 112.9(7) ?
N5 C97 C99 . . 112.3(7) ?
C98 C97 C99 . . 110.3(8) ?
N5 C97 C96 . . 101.1(6) ?
C98 C97 C96 . . 110.1(7) ?
C99 C97 C96 . . 109.8(7) ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97 C99 H99A . . 109.5 ?
C97 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C97 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C101 C100 C95 . . 117.8(8) ?
C101 C100 H10C . . 107.8 ?
C95 C100 H10C . . 107.8 ?
C101 C100 H10D . . 107.8 ?
C95 C100 H10D . . 107.8 ?
H10C C100 H10D . . 107.2 ?
C100 C101 H10E . . 109.5 ?
C100 C101 H10F . . 109.5 ?
H10E C101 H10F . . 109.5 ?
C100 C101 H10G . . 109.5 ?
H10E C101 H10G . . 109.5 ?
H10F C101 H10G . . 109.5 ?
C103 C102 C95 . . 115.8(7) ?
C103 C102 H10I . . 108.3 ?
C95 C102 H10I . . 108.3 ?
C103 C102 H10H . . 108.3 ?
C95 C102 H10H . . 108.3 ?
H10I C102 H10H . . 107.4 ?
C102 C103 H10J . . 109.5 ?
C102 C103 H10K . . 109.5 ?
H10J C103 H10K . . 109.5 ?
C102 C103 H10L . . 109.5 ?
H10J C103 H10L . . 109.5 ?
H10K C103 H10L . . 109.5 ?
C105 C104 N5 . . 122.2(7) ?
C105 C104 C109 . . 117.5(8) ?
N5 C104 C109 . . 120.3(8) ?
C105 C104 K10 . . 77.5(5) ?
N5 C104 K10 . . 119.6(5) ?
C109 C104 K10 . . 72.4(4) ?
C104 C105 C106 . . 120.8(8) ?
C104 C105 C113 . . 122.0(8) ?
C106 C105 C113 . . 117.1(9) ?
C104 C105 K10 . . 77.2(4) ?
C106 C105 K10 . . 73.5(5) ?
C113 C105 K10 . . 124.4(6) ?
C107 C106 C105 . . 121.4(9) ?
C107 C106 K10 . . 75.9(5) ?
C105 C106 K10 . . 80.8(5) ?
C107 C106 H106 . . 119.3 ?
C105 C106 H106 . . 119.3 ?
K10 C106 H106 . . 114.4 ?
C108 C107 C106 . . 118.3(8) ?
C108 C107 K10 . . 76.5(5) ?
C106 C107 K10 . . 78.2(5) ?
C108 C107 H107 . . 120.9 ?
C106 C107 H107 . . 120.9 ?
K10 C107 H107 . . 115.2 ?
C107 C108 C109 . . 122.2(8) ?
C107 C108 K10 . . 77.7(5) ?
C109 C108 K10 . . 77.4(5) ?
C107 C108 H108 . . 118.9 ?
C109 C108 H108 . . 118.9 ?
K10 C108 H108 . . 116.6 ?
C108 C109 C104 . . 119.6(9) ?
C108 C109 C110 . . 118.0(8) ?
C104 C109 C110 . . 122.2(8) ?
C108 C109 K10 . . 76.1(5) ?
C104 C109 K10 . . 81.5(5) ?
C110 C109 K10 . . 108.5(6) ?
C109 C110 C111 . . 109.8(9) ?
C109 C110 C112 . . 112.4(10) ?
C111 C110 C112 . . 111.9(8) ?
C109 C110 H110 . . 107.5 ?
C111 C110 H110 . . 107.5 ?
C112 C110 H110 . . 107.5 ?
C110 C111 H11D . . 109.5 ?
C110 C111 H11F . . 109.5 ?
H11D C111 H11F . . 109.5 ?
C110 C111 H11E . . 109.5 ?
H11D C111 H11E . . 109.5 ?
H11F C111 H11E . . 109.5 ?
C110 C112 H11G . . 109.5 ?
C110 C112 H11H . . 109.5 ?
H11G C112 H11H . . 109.5 ?
C110 C112 H11I . . 109.5 ?
H11G C112 H11I . . 109.5 ?
H11H C112 H11I . . 109.5 ?
C114 C113 C115 . . 110.9(10) ?
C114 C113 C105 . . 115.2(10) ?
C115 C113 C105 . . 110.8(9) ?
C114 C113 H113 . . 106.4 ?
C115 C113 H113 . . 106.4 ?
C105 C113 H113 . . 106.4 ?
C113 C114 H11J . . 109.5 ?
C113 C114 H11K . . 109.5 ?
H11J C114 H11K . . 109.5 ?
C113 C114 H11L . . 109.5 ?
H11J C114 H11L . . 109.5 ?
H11K C114 H11L . . 109.5 ?
C113 C115 H11M . . 109.5 ?
C113 C115 H11N . . 109.5 ?
H11M C115 H11N . . 109.5 ?
C113 C115 H11O . . 109.5 ?
H11M C115 H11O . . 109.5 ?
H11N C115 H11O . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
K1 O2 C1 O1 . . . . -99.1(7) ?
K2 O2 C1 O1 . . . . 78.2(6) ?
K9 O2 C1 O1 . . . . -3.9(7) ?
K1 O2 C1 C2 . . . . 84.6(8) ?
K2 O2 C1 C2 . . . . -98.1(7) ?
K9 O2 C1 C2 . . . . 179.8(7) ?
K6 O1 C1 O2 . . . . -83.7(15) ?
K5 O1 C1 O2 . . . . 90.5(7) ?
K9 O1 C1 O2 . . . . 3.9(7) ?
K2 O1 C1 O2 . . . . -70.2(6) ?
K6 O1 C1 C2 . . . . 92.7(13) ?
K5 O1 C1 C2 . . . . -93.1(7) ?
K9 O1 C1 C2 . . . . -179.7(6) ?
K2 O1 C1 C2 . . . . 106.3(7) ?
O2 C1 C2 N1 . . . . 1.4(12) ?
O1 C1 C2 N1 . . . . -174.9(7) ?
O2 C1 C2 C3 . . . . 168.8(8) ?
O1 C1 C2 C3 . . . . -7.5(12) ?
C12 N1 C2 C1 . . . . -55.5(10) ?
C5 N1 C2 C1 . . . . 153.0(8) ?
C12 N1 C2 C3 . . . . 135.3(7) ?
C5 N1 C2 C3 . . . . -16.2(9) ?
C1 C2 C3 C4 . . . . -170.8(8) ?
N1 C2 C3 C4 . . . . -2.2(9) ?
C1 C2 C3 C10 . . . . -53.5(11) ?
N1 C2 C3 C10 . . . . 115.2(8) ?
C1 C2 C3 C8 . . . . 66.8(11) ?
N1 C2 C3 C8 . . . . -124.5(8) ?
C2 C3 C4 C5 . . . . 18.7(9) ?
C10 C3 C4 C5 . . . . -98.1(9) ?
C8 C3 C4 C5 . . . . 138.8(9) ?
C12 N1 C5 C7 . . . . -2.2(12) ?
C2 N1 C5 C7 . . . . 148.0(8) ?
C12 N1 C5 C4 . . . . -123.2(8) ?
C2 N1 C5 C4 . . . . 27.1(9) ?
C12 N1 C5 C6 . . . . 117.8(9) ?
C2 N1 C5 C6 . . . . -91.9(8) ?
C3 C4 C5 N1 . . . . -28.6(9) ?
C3 C4 C5 C7 . . . . -150.9(8) ?
C3 C4 C5 C6 . . . . 90.0(9) ?
C2 C3 C8 C9 . . . . 147.4(9) ?
C4 C3 C8 C9 . . . . 33.0(13) ?
C10 C3 C8 C9 . . . . -91.4(11) ?
C2 C3 C10 C11 . . . . 170.9(9) ?
C4 C3 C10 C11 . . . . -77.7(11) ?
C8 C3 C10 C11 . . . . 48.9(12) ?
C2 N1 C12 C17 . . . . 118.9(8) ?
C5 N1 C12 C17 . . . . -94.0(9) ?
C2 N1 C12 C13 . . . . -59.7(11) ?
C5 N1 C12 C13 . . . . 87.4(10) ?
C2 N1 C12 K1 . . . . 31.0(8) ?
C5 N1 C12 K1 . . . . 178.2(6) ?
C17 C12 C13 C14 . . . . -2.8(12) ?
N1 C12 C13 C14 . . . . 175.8(8) ?
K1 C12 C13 C14 . . . . 65.6(7) ?
C17 C12 C13 C21 . . . . 175.9(8) ?
N1 C12 C13 C21 . . . . -5.4(12) ?
K1 C12 C13 C21 . . . . -115.7(8) ?
C17 C12 C13 K1 . . . . -68.4(7) ?
N1 C12 C13 K1 . . . . 110.2(7) ?
C12 C13 C14 C15 . . . . 1.7(13) ?
C21 C13 C14 C15 . . . . -177.0(8) ?
K1 C13 C14 C15 . . . . 68.7(8) ?
C12 C13 C14 K1 . . . . -66.9(7) ?
C21 C13 C14 K1 . . . . 114.3(7) ?
C13 C14 C15 C16 . . . . 0.6(13) ?
K1 C14 C15 C16 . . . . 71.0(7) ?
C13 C14 C15 K1 . . . . -70.3(8) ?
C14 C15 C16 C17 . . . . -1.9(13) ?
K1 C15 C16 C17 . . . . 68.8(8) ?
C14 C15 C16 K1 . . . . -70.7(8) ?
C15 C16 C17 C12 . . . . 0.8(12) ?
K1 C16 C17 C12 . . . . 68.0(7) ?
C15 C16 C17 C18 . . . . -177.3(8) ?
K1 C16 C17 C18 . . . . -110.1(7) ?
C15 C16 C17 K1 . . . . -67.2(8) ?
C13 C12 C17 C16 . . . . 1.6(12) ?
N1 C12 C17 C16 . . . . -177.1(7) ?
K1 C12 C17 C16 . . . . -67.1(7) ?
C13 C12 C17 C18 . . . . 179.6(7) ?
N1 C12 C17 C18 . . . . 0.9(11) ?
K1 C12 C17 C18 . . . . 110.9(7) ?
C13 C12 C17 K1 . . . . 68.7(7) ?
N1 C12 C17 K1 . . . . -110.0(6) ?
C16 C17 C18 C20 . . . . 57.2(10) ?
C12 C17 C18 C20 . . . . -120.9(9) ?
K1 C17 C18 C20 . . . . -30.2(8) ?
C16 C17 C18 C19 . . . . -68.2(11) ?
C12 C17 C18 C19 . . . . 113.7(9) ?
K1 C17 C18 C19 . . . . -155.6(6) ?
C14 C13 C21 C23 . . . . 56.8(13) ?
C12 C13 C21 C23 . . . . -121.9(10) ?
K1 C13 C21 C23 . . . . 144.9(8) ?
C14 C13 C21 C22 . . . . -64.5(10) ?
C12 C13 C21 C22 . . . . 116.7(10) ?
K1 C13 C21 C22 . . . . 23.6(10) ?
K10 O4 C24 O3 . . . . 135.7(17) ?
K7 O4 C24 O3 . . . . -52.2(8) ?
K6 O4 C24 O3 . . . . 33.3(8) ?
K10 O4 C24 C25 . . . . -44.(2) ?
K7 O4 C24 C25 . . . . 127.9(7) ?
K6 O4 C24 C25 . . . . -146.6(7) ?
K2 O3 C24 O4 . . . . -112.1(8) ?
K3 O3 C24 O4 . . . . 114.6(8) ?
K9 O3 C24 O4 . . . . 28.4(13) ?
K6 O3 C24 O4 . . . . -29.5(8) ?
K7 O3 C24 O4 . . . . 38.1(7) ?
K2 O3 C24 C25 . . . . 67.8(10) ?
K3 O3 C24 C25 . . . . -65.5(8) ?
K9 O3 C24 C25 . . . . -151.7(7) ?
K6 O3 C24 C25 . . . . 150.4(8) ?
K7 O3 C24 C25 . . . . -142.1(9) ?
O4 C24 C25 N2 . . . . 176.0(8) ?
O3 C24 C25 N2 . . . . -3.8(14) ?
O4 C24 C25 C26 . . . . -8.9(14) ?
O3 C24 C25 C26 . . . . 171.3(8) ?
C35 N2 C25 C24 . . . . -54.6(12) ?
C28 N2 C25 C24 . . . . 167.6(9) ?
C35 N2 C25 C26 . . . . 129.7(8) ?
C28 N2 C25 C26 . . . . -8.1(11) ?
C24 C25 C26 C33 . . . . -63.2(12) ?
N2 C25 C26 C33 . . . . 112.4(8) ?
C24 C25 C26 C27 . . . . 174.0(9) ?
N2 C25 C26 C27 . . . . -10.4(10) ?
C24 C25 C26 C31 . . . . 55.5(12) ?
N2 C25 C26 C31 . . . . -128.9(8) ?
C33 C26 C27 C28 . . . . -93.9(10) ?
C25 C26 C27 C28 . . . . 25.2(11) ?
C31 C26 C27 C28 . . . . 143.3(9) ?
C35 N2 C28 C29 . . . . 125.7(9) ?
C25 N2 C28 C29 . . . . -95.4(9) ?
C35 N2 C28 C30 . . . . 2.5(13) ?
C25 N2 C28 C30 . . . . 141.4(10) ?
C35 N2 C28 C27 . . . . -115.8(9) ?
C25 N2 C28 C27 . . . . 23.1(11) ?
C26 C27 C28 C29 . . . . 85.8(11) ?
C26 C27 C28 N2 . . . . -30.8(11) ?
C26 C27 C28 C30 . . . . -150.6(9) ?
C33 C26 C31 C32 . . . . -103.6(11) ?
C25 C26 C31 C32 . . . . 135.2(10) ?
C27 C26 C31 C32 . . . . 24.3(13) ?
C25 C26 C33 C34 . . . . -178.4(8) ?
C27 C26 C33 C34 . . . . -65.5(11) ?
C31 C26 C33 C34 . . . . 60.1(10) ?
C25 N2 C35 C36 . . . . -45.3(11) ?
C28 N2 C35 C36 . . . . 88.5(10) ?
C25 N2 C35 C40 . . . . 135.5(8) ?
C28 N2 C35 C40 . . . . -90.7(10) ?
C25 N2 C35 K2 . . . . 47.5(9) ?
C28 N2 C35 K2 . . . . -178.7(6) ?
C40 C35 C36 C37 . . . . -2.8(11) ?
N2 C35 C36 C37 . . . . 178.0(7) ?
K2 C35 C36 C37 . . . . 64.0(7) ?
C40 C35 C36 C44 . . . . 177.6(7) ?
N2 C35 C36 C44 . . . . -1.5(12) ?
K2 C35 C36 C44 . . . . -115.6(7) ?
C40 C35 C36 K2 . . . . -66.8(7) ?
N2 C35 C36 K2 . . . . 114.0(7) ?
C35 C36 C37 C38 . . . . 4.7(13) ?
C44 C36 C37 C38 . . . . -175.7(8) ?
K2 C36 C37 C38 . . . . 70.0(8) ?
C35 C36 C37 K2 . . . . -65.2(7) ?
C44 C36 C37 K2 . . . . 114.3(7) ?
C36 C37 C38 C39 . . . . -3.2(13) ?
K2 C37 C38 C39 . . . . 67.1(8) ?
C36 C37 C38 K2 . . . . -70.3(7) ?
C37 C38 C39 C40 . . . . -0.1(14) ?
K2 C38 C39 C40 . . . . 65.9(8) ?
C37 C38 C39 K2 . . . . -66.0(8) ?
C38 C39 C40 C35 . . . . 1.9(13) ?
K2 C39 C40 C35 . . . . 68.2(7) ?
C38 C39 C40 C41 . . . . -173.9(8) ?
K2 C39 C40 C41 . . . . -107.7(7) ?
C38 C39 C40 K2 . . . . -66.2(8) ?
C36 C35 C40 C39 . . . . -0.4(11) ?
N2 C35 C40 C39 . . . . 178.8(7) ?
K2 C35 C40 C39 . . . . -67.8(7) ?
C36 C35 C40 C41 . . . . 175.2(8) ?
N2 C35 C40 C41 . . . . -5.5(11) ?
K2 C35 C40 C41 . . . . 107.8(8) ?
C36 C35 C40 K2 . . . . 67.4(7) ?
N2 C35 C40 K2 . . . . -113.3(6) ?
C39 C40 C41 C43 . . . . -54.5(10) ?
C35 C40 C41 C43 . . . . 129.8(9) ?
K2 C40 C41 C43 . . . . -141.0(7) ?
C39 C40 C41 C42 . . . . 71.2(10) ?
C35 C40 C41 C42 . . . . -104.6(9) ?
K2 C40 C41 C42 . . . . -15.3(8) ?
C39 C40 C41 K3 . . . . 143.5(6) ?
C35 C40 C41 K3 . . . . -32.3(9) ?
K2 C40 C41 K3 . . . . 57.0(5) ?
C35 C36 C44 C46 . . . . -124.1(10) ?
C37 C36 C44 C46 . . . . 56.3(11) ?
K2 C36 C44 C46 . . . . 143.1(7) ?
C35 C36 C44 C45 . . . . 112.2(9) ?
C37 C36 C44 C45 . . . . -67.3(10) ?
K2 C36 C44 C45 . . . . 19.4(10) ?
K7 O6 C47 O5 . . . . 65.4(7) ?
K4 O6 C47 O5 . . . . -75.9(6) ?
K9 O6 C47 O5 . . . . -8.4(7) ?
K7 O6 C47 C48 . . . . -116.1(8) ?
K4 O6 C47 C48 . . . . 102.6(9) ?
K9 O6 C47 C48 . . . . 170.0(8) ?
K3 O5 C47 O6 . . . . -113.6(8) ?
K4 O5 C47 O6 . . . . 82.8(6) ?
K9 O5 C47 O6 . . . . 9.7(8) ?
K7 O5 C47 O6 . . . . -55.6(6) ?
K3 O5 C47 C48 . . . . 67.9(12) ?
K4 O5 C47 C48 . . . . -95.7(8) ?
K9 O5 C47 C48 . . . . -168.8(7) ?
K7 O5 C47 C48 . . . . 125.9(8) ?
O6 C47 C48 N3 . . . . -165.7(8) ?
O5 C47 C48 N3 . . . . 12.7(13) ?
O6 C47 C48 C49 . . . . -1.4(14) ?
O5 C47 C48 C49 . . . . 176.9(8) ?
C58 N3 C48 C47 . . . . -56.8(11) ?
C51 N3 C48 C47 . . . . 149.7(8) ?
C58 N3 C48 C49 . . . . 136.3(7) ?
C51 N3 C48 C49 . . . . -17.2(9) ?
C47 C48 C49 C50 . . . . -169.1(9) ?
N3 C48 C49 C50 . . . . -3.3(9) ?
C47 C48 C49 C54 . . . . -50.9(12) ?
N3 C48 C49 C54 . . . . 115.0(8) ?
C47 C48 C49 C56 . . . . 74.5(12) ?
N3 C48 C49 C56 . . . . -119.7(9) ?
C54 C49 C50 C51 . . . . -97.3(9) ?
C48 C49 C50 C51 . . . . 20.9(9) ?
C56 C49 C50 C51 . . . . 143.3(8) ?
C48 N3 C51 C52 . . . . 148.7(8) ?
C58 N3 C51 C52 . . . . -5.0(12) ?
C48 N3 C51 C53 . . . . -88.0(9) ?
C58 N3 C51 C53 . . . . 118.3(9) ?
C48 N3 C51 C50 . . . . 29.5(9) ?
C58 N3 C51 C50 . . . . -124.1(8) ?
C49 C50 C51 N3 . . . . -31.2(9) ?
C49 C50 C51 C52 . . . . -153.2(9) ?
C49 C50 C51 C53 . . . . 89.0(10) ?
C50 C49 C54 C55 . . . . -66.5(11) ?
C48 C49 C54 C55 . . . . -178.9(9) ?
C56 C49 C54 C55 . . . . 52.0(12) ?
C50 C49 C56 C57 . . . . -177.4(9) ?
C54 C49 C56 C57 . . . . 61.9(11) ?
C48 C49 C56 C57 . . . . -64.4(12) ?
C48 N3 C58 C59 . . . . 128.0(9) ?
C51 N3 C58 C59 . . . . -81.6(10) ?
C48 N3 C58 C63 . . . . -51.5(11) ?
C51 N3 C58 C63 . . . . 98.9(10) ?
C48 N3 C58 K3 . . . . 37.6(9) ?
C51 N3 C58 K3 . . . . -172.0(6) ?
C63 C58 C59 C60 . . . . 0.3(13) ?
N3 C58 C59 C60 . . . . -179.2(8) ?
K3 C58 C59 C60 . . . . -66.0(8) ?
C63 C58 C59 C67 . . . . 178.3(9) ?
N3 C58 C59 C67 . . . . -1.2(13) ?
K3 C58 C59 C67 . . . . 112.0(8) ?
C63 C58 C59 K3 . . . . 66.4(8) ?
N3 C58 C59 K3 . . . . -113.2(7) ?
C58 C59 C60 C61 . . . . 0.8(14) ?
C67 C59 C60 C61 . . . . -177.3(9) ?
K3 C59 C60 C61 . . . . -66.2(9) ?
C58 C59 C60 K3 . . . . 67.0(8) ?
C67 C59 C60 K3 . . . . -111.1(8) ?
C59 C60 C61 C62 . . . . -1.8(15) ?
K3 C60 C61 C62 . . . . -70.4(9) ?
C59 C60 C61 K3 . . . . 68.6(8) ?
C60 C61 C62 C63 . . . . 1.6(16) ?
K3 C61 C62 C63 . . . . -70.5(9) ?
C60 C61 C62 K3 . . . . 72.1(9) ?
C61 C62 C63 C58 . . . . -0.5(15) ?
K3 C62 C63 C58 . . . . -69.5(8) ?
C61 C62 C63 C64 . . . . -175.3(10) ?
K3 C62 C63 C64 . . . . 115.7(9) ?
C61 C62 C63 K3 . . . . 69.1(9) ?
C59 C58 C63 C62 . . . . -0.5(13) ?
N3 C58 C63 C62 . . . . 179.0(8) ?
K3 C58 C63 C62 . . . . 66.9(8) ?
C59 C58 C63 C64 . . . . 174.2(9) ?
N3 C58 C63 C64 . . . . -6.3(13) ?
K3 C58 C63 C64 . . . . -118.4(9) ?
C59 C58 C63 K3 . . . . -67.5(8) ?
N3 C58 C63 K3 . . . . 112.1(7) ?
C62 C63 C64 C66 . . . . 65.4(14) ?
C58 C63 C64 C66 . . . . -109.2(11) ?
K3 C63 C64 C66 . . . . 154.6(8) ?
C62 C63 C64 C65 . . . . -58.0(12) ?
C58 C63 C64 C65 . . . . 127.4(10) ?
K3 C63 C64 C65 . . . . 31.2(10) ?
C58 C59 C67 C69 . . . . 125.1(10) ?
C60 C59 C67 C69 . . . . -56.8(12) ?
K3 C59 C67 C69 . . . . -143.6(8) ?
C58 C59 C67 C68 . . . . -112.1(10) ?
C60 C59 C67 C68 . . . . 65.9(11) ?
K3 C59 C67 C68 . . . . -20.9(9) ?
K4 O7 C70 O8 . . . . -94.3(7) ?
K9 O7 C70 O8 . . . . 4.5(8) ?
K1 O7 C70 O8 . . . . 96.9(6) ?
K4 O7 C70 C71 . . . . 89.2(7) ?
K9 O7 C70 C71 . . . . -172.0(6) ?
K1 O7 C70 C71 . . . . -79.6(7) ?
K5 O8 C70 O7 . . . . -77.8(10) ?
K8 O8 C70 O7 . . . . 75.9(8) ?
K9 O8 C70 O7 . . . . -3.7(6) ?
K5 O8 C70 C71 . . . . 98.6(9) ?
K8 O8 C70 C71 . . . . -107.7(7) ?
K9 O8 C70 C71 . . . . 172.6(7) ?
O7 C70 C71 N4 . . . . 0.2(11) ?
O8 C70 C71 N4 . . . . -176.1(7) ?
O7 C70 C71 C72 . . . . 164.3(8) ?
O8 C70 C71 C72 . . . . -12.0(13) ?
C81 N4 C71 C70 . . . . -57.5(10) ?
C74 N4 C71 C70 . . . . 153.8(7) ?
C81 N4 C71 C72 . . . . 135.4(7) ?
C74 N4 C71 C72 . . . . -13.2(9) ?
C70 C71 C72 C77 . . . . -51.5(11) ?
N4 C71 C72 C77 . . . . 113.7(7) ?
C70 C71 C72 C73 . . . . -169.4(8) ?
N4 C71 C72 C73 . . . . -4.3(9) ?
C70 C71 C72 C79 . . . . 75.3(12) ?
N4 C71 C72 C79 . . . . -119.6(8) ?
C77 C72 C73 C74 . . . . -96.7(8) ?
C71 C72 C73 C74 . . . . 19.6(9) ?
C79 C72 C73 C74 . . . . 142.9(7) ?
C81 N4 C74 C75 . . . . 118.0(8) ?
C71 N4 C74 C75 . . . . -94.8(8) ?
C81 N4 C74 C76 . . . . -3.6(10) ?
C71 N4 C74 C76 . . . . 143.7(7) ?
C81 N4 C74 C73 . . . . -122.6(8) ?
C71 N4 C74 C73 . . . . 24.7(9) ?
C72 C73 C74 N4 . . . . -27.5(9) ?
C72 C73 C74 C75 . . . . 92.1(8) ?
C72 C73 C74 C76 . . . . -147.7(7) ?
C71 C72 C77 C78 . . . . -178.5(7) ?
C73 C72 C77 C78 . . . . -67.3(9) ?
C79 C72 C77 C78 . . . . 50.8(9) ?
C77 C72 C79 C80 . . . . 56.3(10) ?
C71 C72 C79 C80 . . . . -70.1(11) ?
C73 C72 C79 C80 . . . . 177.5(8) ?
C71 N4 C81 C86 . . . . 124.0(8) ?
C74 N4 C81 C86 . . . . -91.5(9) ?
C71 N4 C81 C82 . . . . -53.4(10) ?
C74 N4 C81 C82 . . . . 91.1(9) ?
C71 N4 C81 K4 . . . . 34.4(8) ?
C74 N4 C81 K4 . . . . 178.9(5) ?
C86 C81 C82 C83 . . . . -0.9(12) ?
N4 C81 C82 C83 . . . . 176.5(7) ?
K4 C81 C82 C83 . . . . 65.1(7) ?
C86 C81 C82 C90 . . . . 177.9(7) ?
N4 C81 C82 C90 . . . . -4.7(12) ?
K4 C81 C82 C90 . . . . -116.0(8) ?
C86 C81 C82 K4 . . . . -66.1(7) ?
N4 C81 C82 K4 . . . . 111.3(7) ?
C81 C82 C83 C84 . . . . 1.0(13) ?
C90 C82 C83 C84 . . . . -177.9(8) ?
K4 C82 C83 C84 . . . . 69.4(8) ?
C81 C82 C83 K4 . . . . -68.3(7) ?
C90 C82 C83 K4 . . . . 112.8(7) ?
C82 C83 C84 C85 . . . . 0.4(14) ?
K4 C83 C84 C85 . . . . 70.8(8) ?
C82 C83 C84 K4 . . . . -70.5(8) ?
C83 C84 C85 C86 . . . . -1.9(14) ?
K4 C84 C85 C86 . . . . 66.8(8) ?
C83 C84 C85 K4 . . . . -68.8(8) ?
C84 C85 C86 C81 . . . . 2.0(13) ?
K4 C85 C86 C81 . . . . 66.1(7) ?
C84 C85 C86 C87 . . . . -175.1(8) ?
K4 C85 C86 C87 . . . . -111.0(7) ?
C84 C85 C86 K4 . . . . -64.1(8) ?
N4 C81 C86 C85 . . . . -178.0(7) ?
C82 C81 C86 C85 . . . . -0.5(12) ?
K4 C81 C86 C85 . . . . -65.0(7) ?
N4 C81 C86 C87 . . . . -1.1(11) ?
C82 C81 C86 C87 . . . . 176.4(7) ?
K4 C81 C86 C87 . . . . 111.9(7) ?
N4 C81 C86 K4 . . . . -113.0(6) ?
C82 C81 C86 K4 . . . . 64.5(7) ?
C85 C86 C87 C88 . . . . -62.5(10) ?
C81 C86 C87 C88 . . . . 120.5(8) ?
K4 C86 C87 C88 . . . . -149.0(5) ?
C85 C86 C87 C89 . . . . 61.5(10) ?
C81 C86 C87 C89 . . . . -115.5(8) ?
K4 C86 C87 C89 . . . . -24.9(8) ?
C85 C86 C87 K1 . . . . 140.5(6) ?
C81 C86 C87 K1 . . . . -36.5(9) ?
K4 C86 C87 K1 . . . . 54.1(5) ?
C83 C82 C90 C91 . . . . -72.9(10) ?
C81 C82 C90 C91 . . . . 108.3(10) ?
K4 C82 C90 C91 . . . . 12.9(10) ?
C83 C82 C90 C92 . . . . 52.1(11) ?
C81 C82 C90 C92 . . . . -126.8(9) ?
K4 C82 C90 C92 . . . . 137.9(6) ?
K5 O10 C93 O9 . . . . 127.2(13) ?
K8 O10 C93 O9 . . . . -91.5(7) ?
K6 O10 C93 O9 . . . . 39.4(7) ?
K5 O10 C93 C94 . . . . -45.(2) ?
K8 O10 C93 C94 . . . . 95.8(8) ?
K6 O10 C93 C94 . . . . -133.3(8) ?
K10 O9 C93 O10 . . . . -119.1(9) ?
K7 O9 C93 O10 . . . . 41.8(10) ?
K6 O9 C93 O10 . . . . -40.2(7) ?
K10 O9 C93 C94 . . . . 53.8(14) ?
K7 O9 C93 C94 . . . . -145.3(6) ?
K6 O9 C93 C94 . . . . 132.8(7) ?
O10 C93 C94 N5 . . . . -174.0(8) ?
O9 C93 C94 N5 . . . . 13.7(12) ?
O10 C93 C94 C95 . . . . -12.4(15) ?
O9 C93 C94 C95 . . . . 175.3(8) ?
C104 N5 C94 C93 . . . . -55.5(11) ?
C97 N5 C94 C93 . . . . 144.9(8) ?
C104 N5 C94 C95 . . . . 139.3(8) ?
C97 N5 C94 C95 . . . . -20.3(9) ?
C93 C94 C95 C96 . . . . -163.0(9) ?
N5 C94 C95 C96 . . . . 0.2(9) ?
C93 C94 C95 C102 . . . . -43.0(12) ?
N5 C94 C95 C102 . . . . 120.2(7) ?
C93 C94 C95 C100 . . . . 81.7(12) ?
N5 C94 C95 C100 . . . . -115.1(8) ?
C94 C95 C96 C97 . . . . 19.0(9) ?
C102 C95 C96 C97 . . . . -99.6(8) ?
C100 C95 C96 C97 . . . . 140.9(8) ?
C104 N5 C97 C98 . . . . 113.5(9) ?
C94 N5 C97 C98 . . . . -86.8(8) ?
C104 N5 C97 C99 . . . . -11.9(11) ?
C94 N5 C97 C99 . . . . 147.8(8) ?
C104 N5 C97 C96 . . . . -128.9(8) ?
C94 N5 C97 C96 . . . . 30.8(9) ?
C95 C96 C97 N5 . . . . -30.4(9) ?
C95 C96 C97 C98 . . . . 89.3(9) ?
C95 C96 C97 C99 . . . . -149.1(8) ?
C94 C95 C100 C101 . . . . -63.5(11) ?
C96 C95 C100 C101 . . . . -176.3(8) ?
C102 C95 C100 C101 . . . . 61.9(10) ?
C94 C95 C102 C103 . . . . -178.3(7) ?
C96 C95 C102 C103 . . . . -64.8(10) ?
C100 C95 C102 C103 . . . . 53.2(10) ?
C94 N5 C104 C105 . . . . -48.9(11) ?
C97 N5 C104 C105 . . . . 108.1(9) ?
C94 N5 C104 C109 . . . . 130.6(8) ?
C97 N5 C104 C109 . . . . -72.5(10) ?
C94 N5 C104 K10 . . . . 44.7(9) ?
C97 N5 C104 K10 . . . . -158.4(6) ?
N5 C104 C105 C106 . . . . 178.9(7) ?
C109 C104 C105 C106 . . . . -0.6(12) ?
K10 C104 C105 C106 . . . . 61.7(8) ?
N5 C104 C105 C113 . . . . -5.6(12) ?
C109 C104 C105 C113 . . . . 175.0(8) ?
K10 C104 C105 C113 . . . . -122.8(8) ?
N5 C104 C105 K10 . . . . 117.2(7) ?
C109 C104 C105 K10 . . . . -62.3(6) ?
C104 C105 C106 C107 . . . . 3.5(13) ?
C113 C105 C106 C107 . . . . -172.2(9) ?
K10 C105 C106 C107 . . . . 67.1(8) ?
C104 C105 C106 K10 . . . . -63.6(7) ?
C113 C105 C106 K10 . . . . 120.7(8) ?
C105 C106 C107 C108 . . . . -2.1(13) ?
K10 C106 C107 C108 . . . . 67.5(7) ?
C105 C106 C107 K10 . . . . -69.7(8) ?
C106 C107 C108 C109 . . . . -2.2(13) ?
K10 C107 C108 C109 . . . . 66.3(8) ?
C106 C107 C108 K10 . . . . -68.5(8) ?
C107 C108 C109 C104 . . . . 5.1(13) ?
K10 C108 C109 C104 . . . . 71.6(7) ?
C107 C108 C109 C110 . . . . -170.2(9) ?
K10 C108 C109 C110 . . . . -103.7(8) ?
C107 C108 C109 K10 . . . . -66.4(8) ?
C105 C104 C109 C108 . . . . -3.6(11) ?
N5 C104 C109 C108 . . . . 176.9(7) ?
K10 C104 C109 C108 . . . . -68.6(7) ?
C105 C104 C109 C110 . . . . 171.5(8) ?
N5 C104 C109 C110 . . . . -8.0(12) ?
K10 C104 C109 C110 . . . . 106.5(8) ?
C105 C104 C109 K10 . . . . 65.0(6) ?
N5 C104 C109 K10 . . . . -114.5(6) ?
C108 C109 C110 C111 . . . . 65.4(11) ?
C104 C109 C110 C111 . . . . -109.8(9) ?
K10 C109 C110 C111 . . . . -18.3(9) ?
C108 C109 C110 C112 . . . . -59.9(11) ?
C104 C109 C110 C112 . . . . 125.0(9) ?
K10 C109 C110 C112 . . . . -143.6(7) ?
C104 C105 C113 C114 . . . . 120.4(12) ?
C106 C105 C113 C114 . . . . -63.9(14) ?
K10 C105 C113 C114 . . . . 24.0(14) ?
C104 C105 C113 C115 . . . . -112.6(11) ?
C106 C105 C113 C115 . . . . 63.1(12) ?
K10 C105 C113 C115 . . . . 151.0(8) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1991611'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H121 Li6 N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1258.40
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.2409(17)
_cell_length_b                   14.1749(17)
_cell_length_c                   20.804(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.449(4)
_cell_angle_gamma                90
_cell_volume                     4066.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.4521
_cell_measurement_theta_max      25.4380
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.148
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372

_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            58000
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_full        25.76
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          SQUEEZE

_reflns_number_total             14941
_reflns_number_gt                9446
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1863
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_number_reflns         14941
_refine_ls_number_parameters     876
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+2.5408P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0096(11)
_refine_ls_abs_structure_details 
;

Flack x determined using 3082 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(6)

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'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.2649(7) 0.4419(6) 0.7429(5) 0.034(2) Uani d . . . 1.0 . .
Li Li2 0.2154(8) 0.2754(7) 0.7234(5) 0.034(2) Uani d . . . 1.0 . .
Li Li3 0.3143(7) 0.5532(7) 0.6527(5) 0.033(2) Uani d . . . 1.0 . .
Li Li4 0.1778(8) 0.5698(7) 0.8340(5) 0.033(2) Uani d . . . 1.0 . .
Li Li5 0.4159(7) 0.5244(7) 0.7925(5) 0.033(2) Uani d . . . 1.0 . .
Li Li6 0.1008(7) 0.5106(7) 0.6947(5) 0.035(2) Uani d . . . 1.0 . .
O O1 0.3884(3) 0.4673(3) 0.71002(19) 0.0298(9) Uani d . . . 1.0 . .
O O2 0.3327(3) 0.3226(3) 0.7258(2) 0.0327(10) Uani d . . . 1.0 . .
O O3 0.1373(3) 0.3781(3) 0.73074(19) 0.0292(9) Uani d . . . 1.0 . .
O O4 0.0840(3) 0.4950(3) 0.78536(18) 0.0304(9) Uani d . . . 1.0 . .
O O5 0.2932(3) 0.5601(3) 0.80111(18) 0.0269(9) Uani d . . . 1.0 . .
O O6 0.2178(3) 0.5847(3) 0.69265(18) 0.0290(9) Uani d . . . 1.0 . .
O O7 0.5344(3) 0.4994(3) 0.8531(2) 0.0457(12) Uani d . . . 1.0 . .
O O8 -0.0062(3) 0.5029(3) 0.6164(2) 0.0416(11) Uani d . . . 1.0 . .
N N1 0.4987(4) 0.4004(3) 0.6244(2) 0.0284(11) Uani d . . . 1.0 . .
N N2 0.0149(3) 0.2412(3) 0.7808(2) 0.0311(12) Uani d . . . 1.0 . .
N N3 0.2168(3) 0.7205(3) 0.8452(2) 0.0268(11) Uani d . . . 1.0 . .
C C1 0.3920(4) 0.3733(4) 0.6992(3) 0.0297(14) Uani d . . . 1.0 . .
C C2 0.4488(4) 0.3369(4) 0.6603(3) 0.0279(13) Uani d . . . 1.0 . .
C C3 0.4751(4) 0.2350(4) 0.6490(3) 0.0327(14) Uani d . . . 1.0 . .
C C4 0.5251(5) 0.2439(4) 0.5921(3) 0.0332(15) Uani d . . . 1.0 . .
H H4A 0.478298 0.231099 0.54911 0.04 Uiso calc U . R 1.0 . .
H H4B 0.578844 0.197787 0.597984 0.04 Uiso calc U . R 1.0 . .
C C5 0.5651(4) 0.3459(4) 0.5930(3) 0.0314(14) Uani d . . . 1.0 . .
C C6 0.5610(5) 0.3798(4) 0.5231(3) 0.0361(15) Uani d . . . 1.0 . .
H H6A 0.494333 0.374729 0.495756 0.054 Uiso calc U . R 1.0 . .
H H6B 0.603867 0.340816 0.503904 0.054 Uiso calc U . R 1.0 . .
H H6C 0.58208 0.445757 0.524602 0.054 Uiso calc U . R 1.0 . .
C C7 0.6695(4) 0.3521(5) 0.6351(3) 0.0378(16) Uani d . . . 1.0 . .
H H7A 0.698252 0.411949 0.626153 0.057 Uiso calc U . R 1.0 . .
H H7B 0.707241 0.299522 0.623958 0.057 Uiso calc U . R 1.0 . .
H H7C 0.669993 0.348769 0.682263 0.057 Uiso calc U . R 1.0 . .
C C8 0.3863(5) 0.1702(4) 0.6286(3) 0.0401(16) Uani d . . . 1.0 . .
H H8A 0.351233 0.171505 0.664136 0.048 Uiso calc U . R 1.0 . .
H H8B 0.342168 0.196209 0.587954 0.048 Uiso calc U . R 1.0 . .
C C9 0.4084(6) 0.0672(5) 0.6154(4) 0.0523(19) Uani d . . . 1.0 . .
H H9A 0.444217 0.064696 0.58084 0.078 Uiso calc U . R 1.0 . .
H H9B 0.34744 0.032168 0.600514 0.078 Uiso calc U . R 1.0 . .
H H9C 0.447563 0.03876 0.656246 0.078 Uiso calc U . R 1.0 . .
C C10 0.5484(5) 0.1949(4) 0.7118(3) 0.0375(15) Uani d . . . 1.0 . .
H H10A 0.575297 0.135113 0.69939 0.045 Uiso calc U . R 1.0 . .
H H10B 0.602931 0.239948 0.725197 0.045 Uiso calc U . R 1.0 . .
C C11 0.5079(5) 0.1759(4) 0.7721(3) 0.0389(16) Uani d . . . 1.0 . .
H H11A 0.458577 0.126197 0.761282 0.058 Uiso calc U . R 1.0 . .
H H11B 0.478559 0.2337 0.784102 0.058 Uiso calc U . R 1.0 . .
H H11C 0.56049 0.15554 0.809574 0.058 Uiso calc U . R 1.0 . .
C C12 0.4463(4) 0.4810(4) 0.5923(3) 0.0290(13) Uani d . . . 1.0 . .
C C13 0.3513(4) 0.4752(4) 0.5513(3) 0.0332(14) Uani d . . . 1.0 . .
C C14 0.3002(5) 0.5570(5) 0.5292(3) 0.0386(16) Uani d . . . 1.0 . .
H H14 0.235632 0.552038 0.502591 0.046 Uiso calc U . R 1.0 . .
C C15 0.3396(5) 0.6447(5) 0.5445(3) 0.0455(18) Uani d . . . 1.0 . .
H H15 0.302588 0.699805 0.529663 0.055 Uiso calc U . R 1.0 . .
C C16 0.4358(5) 0.6516(4) 0.5826(3) 0.0393(16) Uani d . . . 1.0 . .
H H16 0.465006 0.711893 0.592132 0.047 Uiso calc U . R 1.0 . .
C C17 0.4888(4) 0.5710(4) 0.6064(3) 0.0323(14) Uani d . . . 1.0 . .
C C18 0.5907(4) 0.5831(4) 0.6505(3) 0.0352(15) Uani d . . . 1.0 . .
H H18 0.615984 0.519273 0.666559 0.042 Uiso calc U . R 1.0 . .
C C19 0.5932(5) 0.6447(5) 0.7112(3) 0.0461(17) Uani d . . . 1.0 . .
H H19A 0.578464 0.710145 0.69708 0.069 Uiso calc U . R 1.0 . .
H H19B 0.657799 0.641556 0.741737 0.069 Uiso calc U . R 1.0 . .
H H19C 0.54482 0.621861 0.733778 0.069 Uiso calc U . R 1.0 . .
C C20 0.6580(5) 0.6248(5) 0.6109(4) 0.0517(19) Uani d . . . 1.0 . .
H H20A 0.65029 0.589856 0.569309 0.077 Uiso calc U . R 1.0 . .
H H20B 0.725362 0.620117 0.637048 0.077 Uiso calc U . R 1.0 . .
H H20C 0.641366 0.691261 0.60108 0.077 Uiso calc U . R 1.0 . .
C C21 0.3013(5) 0.3812(5) 0.5263(3) 0.0393(16) Uani d . . . 1.0 . .
H H21 0.349175 0.329597 0.542838 0.047 Uiso calc U . R 1.0 . .
C C22 0.2743(6) 0.3768(6) 0.4510(3) 0.056(2) Uani d . . . 1.0 . .
H H22A 0.228391 0.427479 0.433195 0.083 Uiso calc U . R 1.0 . .
H H22B 0.244268 0.315645 0.436471 0.083 Uiso calc U . R 1.0 . .
H H22C 0.332784 0.384343 0.434748 0.083 Uiso calc U . R 1.0 . .
C C23 0.2128(5) 0.3627(5) 0.5541(4) 0.0512(19) Uani d . . . 1.0 . .
H H23A 0.232106 0.366472 0.60265 0.077 Uiso calc U . R 1.0 . .
H H23B 0.187015 0.299624 0.54064 0.077 Uiso calc U . R 1.0 . .
H H23C 0.162832 0.410044 0.536712 0.077 Uiso calc U . R 1.0 . .
C C24 0.0814(4) 0.4024(4) 0.7739(3) 0.0260(13) Uani d . . . 1.0 . .
C C25 0.0266(4) 0.3417(4) 0.7979(3) 0.0268(13) Uani d . . . 1.0 . .
C C26 -0.0390(4) 0.3650(4) 0.8437(3) 0.0314(14) Uani d . . . 1.0 . .
C C27 -0.0628(5) 0.2676(5) 0.8665(3) 0.0399(16) Uani d . . . 1.0 . .
H H27A -0.129046 0.267467 0.873552 0.048 Uiso calc U . R 1.0 . .
H H27B -0.016462 0.250903 0.908889 0.048 Uiso calc U . R 1.0 . .
C C28 -0.0562(4) 0.1957(4) 0.8128(3) 0.0384(16) Uani d . . . 1.0 . .
C C29 -0.0245(5) 0.0993(5) 0.8417(4) 0.0512(19) Uani d . . . 1.0 . .
H H29A -0.014328 0.057525 0.806534 0.077 Uiso calc U . R 1.0 . .
H H29B -0.074795 0.072792 0.861033 0.077 Uiso calc U . R 1.0 . .
H H29C 0.036179 0.105353 0.876271 0.077 Uiso calc U . R 1.0 . .
C C30 -0.1576(5) 0.1833(5) 0.7620(4) 0.053(2) Uani d . . . 1.0 . .
H H30A -0.176626 0.242874 0.738386 0.08 Uiso calc U . R 1.0 . .
H H30B -0.206119 0.165613 0.785921 0.08 Uiso calc U . R 1.0 . .
H H30C -0.153243 0.133794 0.73 0.08 Uiso calc U . R 1.0 . .
C C31 -0.1357(5) 0.4147(5) 0.8072(4) 0.0458(18) Uani d . . . 1.0 . .
H H31A -0.163656 0.379384 0.765768 0.055 Uiso calc U . R 1.0 . .
H H31B -0.181802 0.409295 0.835554 0.055 Uiso calc U . R 1.0 . .
C C32 -0.1296(5) 0.5182(5) 0.7892(4) 0.0444(17) Uani d . . . 1.0 . .
H H32A -0.100487 0.554443 0.829305 0.067 Uiso calc U . R 1.0 . .
H H32B -0.194852 0.54227 0.76919 0.067 Uiso calc U . R 1.0 . .
H H32C -0.089441 0.524559 0.757373 0.067 Uiso calc U . R 1.0 . .
C C33 0.0129(5) 0.4235(5) 0.9039(3) 0.0448(17) Uani d . . . 1.0 . .
H H33A 0.029342 0.485673 0.888107 0.054 Uiso calc U . R 1.0 . .
H H33B 0.074531 0.391571 0.925496 0.054 Uiso calc U . R 1.0 . .
C C34 -0.0449(6) 0.4397(6) 0.9566(4) 0.058(2) Uani d . . . 1.0 . .
H H34A -0.105713 0.472246 0.936245 0.088 Uiso calc U . R 1.0 . .
H H34B -0.006373 0.478379 0.992755 0.088 Uiso calc U . R 1.0 . .
H H34C -0.05915 0.378781 0.974349 0.088 Uiso calc U . R 1.0 . .
C C35 0.0901(4) 0.1882(4) 0.7654(3) 0.0277(14) Uani d . . . 1.0 . .
C C36 0.0750(5) 0.1493(4) 0.7009(3) 0.0363(16) Uani d . . . 1.0 . .
C C37 0.1464(5) 0.0963(4) 0.6841(3) 0.0383(16) Uani d . . . 1.0 . .
H H37 0.135021 0.070198 0.640796 0.046 Uiso calc U . R 1.0 . .
C C38 0.2343(5) 0.0803(4) 0.7293(3) 0.0373(15) Uani d . . . 1.0 . .
H H38 0.282745 0.042843 0.717424 0.045 Uiso calc U . R 1.0 . .
C C39 0.2505(5) 0.1194(4) 0.7913(3) 0.0309(14) Uani d . . . 1.0 . .
H H39 0.311714 0.110066 0.82174 0.037 Uiso calc U . R 1.0 . .
C C40 0.1802(4) 0.1724(4) 0.8113(3) 0.0276(14) Uani d . . . 1.0 . .
C C41 0.2059(4) 0.2122(4) 0.8807(3) 0.0306(14) Uani d . . . 1.0 . .
H H41 0.144962 0.23713 0.890122 0.037 Uiso calc U . R 1.0 . .
C C42 0.2765(5) 0.2935(4) 0.8869(3) 0.0383(16) Uani d . . . 1.0 . .
H H42A 0.331857 0.27409 0.869938 0.057 Uiso calc U . R 1.0 . .
H H42B 0.299276 0.311725 0.933607 0.057 Uiso calc U . R 1.0 . .
H H42C 0.243979 0.347281 0.86102 0.057 Uiso calc U . R 1.0 . .
C C43 0.2468(5) 0.1360(5) 0.9329(3) 0.0431(17) Uani d . . . 1.0 . .
H H43A 0.197411 0.087546 0.93188 0.065 Uiso calc U . R 1.0 . .
H H43B 0.264975 0.164926 0.977062 0.065 Uiso calc U . R 1.0 . .
H H43C 0.304105 0.107155 0.922958 0.065 Uiso calc U . R 1.0 . .
C C44 -0.0178(5) 0.1676(5) 0.6483(3) 0.0414(17) Uani d . . . 1.0 . .
H H44 -0.059925 0.209059 0.668197 0.05 Uiso calc U . R 1.0 . .
C C45 -0.0732(6) 0.0765(6) 0.6255(4) 0.067(2) Uani d . . . 1.0 . .
H H45A -0.038766 0.039874 0.598579 0.1 Uiso calc U . R 1.0 . .
H H45B -0.138448 0.091753 0.598925 0.1 Uiso calc U . R 1.0 . .
H H45C -0.077821 0.039447 0.664345 0.1 Uiso calc U . R 1.0 . .
C C46 0.0031(6) 0.2200(6) 0.5883(3) 0.059(2) Uani d . . . 1.0 . .
H H46A 0.038555 0.278403 0.60351 0.089 Uiso calc U . R 1.0 . .
H H46B -0.058224 0.235116 0.556453 0.089 Uiso calc U . R 1.0 . .
H H46C 0.042352 0.179656 0.566954 0.089 Uiso calc U . R 1.0 . .
C C47 0.2397(4) 0.6180(4) 0.7548(3) 0.0246(13) Uani d . . . 1.0 . .
C C48 0.2049(4) 0.7004(4) 0.7737(3) 0.0292(14) Uani d . . . 1.0 . .
C C49 0.1316(4) 0.7690(4) 0.7307(3) 0.0339(15) Uani d . . . 1.0 . .
C C50 0.1133(4) 0.8385(4) 0.7836(3) 0.0324(14) Uani d . . . 1.0 . .
H H50A 0.153646 0.895663 0.784836 0.039 Uiso calc U . R 1.0 . .
H H50B 0.044326 0.857826 0.772272 0.039 Uiso calc U . R 1.0 . .
C C51 0.1390(4) 0.7899(4) 0.8508(3) 0.0335(15) Uani d . . . 1.0 . .
C C52 0.0506(5) 0.7375(5) 0.8634(4) 0.0441(17) Uani d . . . 1.0 . .
H H52A 0.033327 0.684994 0.831989 0.066 Uiso calc U . R 1.0 . .
H H52B -0.004327 0.781143 0.857222 0.066 Uiso calc U . R 1.0 . .
H H52C 0.066464 0.713054 0.908849 0.066 Uiso calc U . R 1.0 . .
C C53 0.1737(5) 0.8607(5) 0.9059(3) 0.0469(18) Uani d . . . 1.0 . .
H H53A 0.193607 0.82751 0.948448 0.07 Uiso calc U . R 1.0 . .
H H53B 0.120928 0.904567 0.907058 0.07 Uiso calc U . R 1.0 . .
H H53C 0.228888 0.895895 0.897911 0.07 Uiso calc U . R 1.0 . .
C C54 0.1716(6) 0.8291(5) 0.6795(3) 0.0473(18) Uani d . . . 1.0 . .
H H54A 0.124806 0.880726 0.663291 0.057 Uiso calc U . R 1.0 . .
H H54B 0.232993 0.858862 0.70403 0.057 Uiso calc U . R 1.0 . .
C C55 0.1904(7) 0.7803(6) 0.6202(4) 0.071(2) Uani d . . . 1.0 . .
H H55A 0.210401 0.826717 0.591343 0.106 Uiso calc U . R 1.0 . .
H H55B 0.131134 0.748538 0.595665 0.106 Uiso calc U . R 1.0 . .
H H55C 0.242062 0.733515 0.634754 0.106 Uiso calc U . R 1.0 . .
C C56 0.0400(4) 0.7150(5) 0.6949(3) 0.0396(16) Uani d . . . 1.0 . .
H H56A 0.017399 0.677493 0.728284 0.048 Uiso calc U . R 1.0 . .
H H56B 0.05784 0.670123 0.663507 0.048 Uiso calc U . R 1.0 . .
C C57 -0.0466(6) 0.7765(6) 0.6557(4) 0.072(3) Uani d . . . 1.0 . .
H H57A -0.030719 0.802979 0.616214 0.108 Uiso calc U . R 1.0 . .
H H57B -0.058645 0.827913 0.684149 0.108 Uiso calc U . R 1.0 . .
H H57C -0.104835 0.737193 0.642213 0.108 Uiso calc U . R 1.0 . .
C C58 0.3107(4) 0.7243(4) 0.8927(3) 0.0261(13) Uani d . . . 1.0 . .
C C59 0.3895(4) 0.7758(4) 0.8812(3) 0.0305(14) Uani d . . . 1.0 . .
C C60 0.4772(5) 0.7712(4) 0.9280(3) 0.0388(16) Uani d . . . 1.0 . .
H H60 0.532194 0.801045 0.918898 0.047 Uiso calc U . R 1.0 . .
C C61 0.4878(5) 0.7248(5) 0.9873(3) 0.0433(17) Uani d . . . 1.0 . .
H H61 0.548135 0.725938 1.019559 0.052 Uiso calc U . R 1.0 . .
C C62 0.4110(5) 0.6772(4) 0.9994(3) 0.0373(16) Uani d . . . 1.0 . .
H H62 0.418198 0.645539 1.040592 0.045 Uiso calc U . R 1.0 . .
C C63 0.3214(4) 0.6741(4) 0.9523(3) 0.0303(14) Uani d . . . 1.0 . .
C C64 0.2434(5) 0.6129(4) 0.9682(3) 0.0357(15) Uani d . . . 1.0 . .
H H64 0.184009 0.619231 0.930765 0.043 Uiso calc U . R 1.0 . .
C C65 0.2747(5) 0.5095(4) 0.9717(3) 0.0426(17) Uani d . . . 1.0 . .
H H65A 0.287888 0.490924 0.92945 0.064 Uiso calc U . R 1.0 . .
H H65B 0.222844 0.469923 0.980418 0.064 Uiso calc U . R 1.0 . .
H H65C 0.333585 0.501412 1.007602 0.064 Uiso calc U . R 1.0 . .
C C66 0.2157(6) 0.6409(5) 1.0326(3) 0.0527(19) Uani d . . . 1.0 . .
H H66A 0.272175 0.633448 1.070428 0.079 Uiso calc U . R 1.0 . .
H H66B 0.162995 0.600243 1.038834 0.079 Uiso calc U . R 1.0 . .
H H66C 0.194334 0.706836 1.029663 0.079 Uiso calc U . R 1.0 . .
C C67 0.3832(4) 0.8359(4) 0.8200(3) 0.0334(15) Uani d . . . 1.0 . .
H H67 0.313054 0.84522 0.797624 0.04 Uiso calc U . R 1.0 . .
C C68 0.4313(5) 0.7877(5) 0.7706(3) 0.0450(17) Uani d . . . 1.0 . .
H H68A 0.498849 0.772721 0.79266 0.068 Uiso calc U . R 1.0 . .
H H68B 0.429466 0.83001 0.733077 0.068 Uiso calc U . R 1.0 . .
H H68C 0.396372 0.72933 0.754449 0.068 Uiso calc U . R 1.0 . .
C C69 0.4287(5) 0.9336(4) 0.8385(4) 0.0478(18) Uani d . . . 1.0 . .
H H69A 0.400676 0.962344 0.87234 0.072 Uiso calc U . R 1.0 . .
H H69B 0.415581 0.973787 0.798998 0.072 Uiso calc U . R 1.0 . .
H H69C 0.498939 0.926814 0.856129 0.072 Uiso calc U . R 1.0 . .
C C70 0.6043(5) 0.4387(5) 0.8326(4) 0.0445(17) Uani d . . . 1.0 . .
H H70A 0.658937 0.476247 0.824612 0.053 Uiso calc U . R 1.0 . .
H H70B 0.573244 0.403949 0.791539 0.053 Uiso calc U . R 1.0 . .
C C71 0.6390(5) 0.3716(6) 0.8898(4) 0.055(2) Uani d . . . 1.0 . .
H H71A 0.595189 0.316612 0.885958 0.066 Uiso calc U . R 1.0 . .
H H71B 0.705455 0.349042 0.891672 0.066 Uiso calc U . R 1.0 . .
C C72 0.6373(6) 0.4293(5) 0.9492(4) 0.057(2) Uani d . . . 1.0 . .
H H72A 0.696535 0.468295 0.963329 0.069 Uiso calc U . R 1.0 . .
H H72B 0.630565 0.389131 0.986695 0.069 Uiso calc U . R 1.0 . .
C C73 0.5487(7) 0.4896(8) 0.9239(4) 0.082(3) Uani d . . . 1.0 . .
H H73A 0.491352 0.459511 0.934055 0.098 Uiso calc U . R 1.0 . .
H H73B 0.558164 0.552368 0.945457 0.098 Uiso calc U . R 1.0 . .
C C74 -0.0193(5) 0.5426(5) 0.5518(3) 0.0440(17) Uani d . . . 1.0 . .
H H74A 0.043598 0.551601 0.54044 0.053 Uiso calc U P R 0.791(12) A 1
H H74B -0.05354 0.603922 0.548268 0.053 Uiso calc U P R 0.791(12) A 1
H H74C 0.016978 0.505486 0.525625 0.053 Uiso calc U P R 0.209(12) A 2
H H74D 0.005012 0.608305 0.555076 0.053 Uiso calc U P R 0.209(12) A 2
C C76 -0.1497(6) 0.4401(7) 0.5475(3) 0.060(2) Uani d . . . 1.0 . .
H H76A -0.168037 0.373 0.539516 0.072 Uiso calc U P R 0.791(12) A 1
H H76B -0.209201 0.47922 0.53615 0.072 Uiso calc U P R 0.791(12) A 1
H H76C -0.21997 0.430673 0.542956 0.072 Uiso calc U P R 0.209(12) A 2
H H76D -0.123292 0.386711 0.526928 0.072 Uiso calc U P R 0.209(12) A 2
C C77 -0.0949(5) 0.4557(5) 0.6187(3) 0.0459(18) Uani d . . . 1.0 . .
H H77A -0.13333 0.495087 0.642072 0.055 Uiso calc U . R 1.0 . .
H H77B -0.080727 0.394614 0.642267 0.055 Uiso calc U . R 1.0 . .
C C75 -0.0802(7) 0.4695(8) 0.5077(4) 0.050(3) Uani d . P . 0.791(12) A 1
H H75A -0.114726 0.496831 0.464516 0.06 Uiso calc U P R 0.791(12) A 1
H H75B -0.040164 0.415642 0.499934 0.06 Uiso calc U P R 0.791(12) A 1
C C75A -0.127(3) 0.541(3) 0.5183(16) 0.050(3) Uani d . P . 0.209(12) A 2
H H75C -0.139796 0.540447 0.469235 0.06 Uiso calc U P R 0.209(12) A 2
H H75D -0.162388 0.593292 0.532862 0.06 Uiso calc U P R 0.209(12) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O3 . 1.989(11) ?
Li1 O2 . 2.022(10) ?
Li1 O5 . 2.048(11) ?
Li1 O1 . 2.072(11) ?
Li1 O6 . 2.300(10) ?
Li1 C1 . 2.423(12) ?
Li1 Li5 . 2.439(14) ?
Li1 Li2 . 2.467(13) ?
Li1 Li6 . 2.499(14) ?
Li1 C47 . 2.542(11) ?
Li1 Li3 . 2.676(14) ?
Li1 Li4 . 3.097(14) ?
Li2 O2 . 1.787(11) ?
Li2 O3 . 1.862(11) ?
Li2 C40 . 2.488(12) ?
Li2 C35 . 2.501(12) ?
Li2 C39 . 2.605(11) ?
Li2 C36 . 2.635(12) ?
Li2 C37 . 2.771(11) ?
Li2 C38 . 2.778(11) ?
Li3 O6 . 1.830(11) ?
Li3 O1 . 1.841(10) ?
Li3 C14 . 2.527(12) ?
Li3 C13 . 2.551(12) ?
Li3 C15 . 2.699(12) ?
Li3 C12 . 2.710(12) ?
Li3 C47 . 2.758(12) ?
Li3 Li5 . 2.936(14) ?
Li3 Li6 . 3.420(14) ?
Li4 O4 . 1.805(10) ?
Li4 O5 . 1.936(11) ?
Li4 C47 . 2.163(11) ?
Li4 N3 . 2.204(11) ?
Li4 C48 . 2.322(11) ?
Li4 C64 . 2.782(11) ?
Li4 Li6 . 2.952(14) ?
Li5 O1 . 1.849(11) ?
Li5 O5 . 1.870(11) ?
Li5 O7 . 1.871(11) ?
Li5 C47 . 2.773(12) ?
Li6 O8 . 1.937(11) ?
Li6 O4 . 1.972(11) ?
Li6 O6 . 1.978(11) ?
Li6 O3 . 2.042(11) ?
Li6 C24 . 2.317(11) ?
Li6 C47 . 2.561(12) ?
O1 C1 . 1.354(7) ?
O2 C1 . 1.332(7) ?
O3 C24 . 1.383(7) ?
O4 C24 . 1.333(7) ?
O5 C47 . 1.347(6) ?
O6 C47 . 1.338(6) ?
O7 C73 . 1.443(9) ?
O7 C70 . 1.457(7) ?
O8 C74 . 1.426(7) ?
O8 C77 . 1.441(8) ?
N1 C12 . 1.435(7) ?
N1 C2 . 1.463(7) ?
N1 C5 . 1.490(8) ?
N2 C35 . 1.409(7) ?
N2 C25 . 1.468(7) ?
N2 C28 . 1.489(8) ?
N3 C58 . 1.453(7) ?
N3 C48 . 1.484(7) ?
N3 C51 . 1.507(7) ?
C1 C2 . 1.379(8) ?
C2 C3 . 1.525(8) ?
C3 C4 . 1.531(8) ?
C3 C8 . 1.535(9) ?
C3 C10 . 1.563(9) ?
C4 C5 . 1.552(8) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.519(8) ?
C5 C7 . 1.528(9) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.533(9) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.530(9) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.411(9) ?
C12 C13 . 1.411(8) ?
C13 C14 . 1.384(9) ?
C13 C21 . 1.539(9) ?
C14 C15 . 1.368(10) ?
C14 H14 . 0.95 ?
C15 C16 . 1.405(10) ?
C15 H15 . 0.95 ?
C16 C17 . 1.390(9) ?
C16 H16 . 0.95 ?
C17 C18 . 1.521(8) ?
C18 C19 . 1.529(9) ?
C18 C20 . 1.529(9) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.519(9) ?
C21 C23 . 1.534(10) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.339(8) ?
C25 C26 . 1.528(8) ?
C26 C27 . 1.525(9) ?
C26 C33 . 1.529(9) ?
C26 C31 . 1.565(8) ?
C27 C28 . 1.532(10) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.516(9) ?
C28 C30 . 1.572(9) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.522(9) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.543(9) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C40 . 1.413(8) ?
C35 C36 . 1.417(8) ?
C36 C37 . 1.377(9) ?
C36 C44 . 1.513(9) ?
C37 C38 . 1.384(9) ?
C37 H37 . 0.95 ?
C38 C39 . 1.370(8) ?
C38 H38 . 0.95 ?
C39 C40 . 1.397(8) ?
C39 H39 . 0.95 ?
C40 C41 . 1.508(8) ?
C41 C42 . 1.514(8) ?
C41 C43 . 1.539(8) ?
C41 H41 . 1.0 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.526(10) ?
C44 C46 . 1.544(10) ?
C44 H44 . 1.0 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C48 . 1.365(8) ?
C48 C49 . 1.540(8) ?
C49 C56 . 1.535(9) ?
C49 C50 . 1.546(9) ?
C49 C54 . 1.576(9) ?
C50 C51 . 1.519(9) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C53 . 1.510(9) ?
C51 C52 . 1.540(9) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.497(10) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 C57 . 1.563(9) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C63 . 1.404(8) ?
C58 C59 . 1.409(8) ?
C59 C60 . 1.380(8) ?
C59 C67 . 1.516(8) ?
C60 C61 . 1.371(9) ?
C60 H60 . 0.95 ?
C61 C62 . 1.361(9) ?
C61 H61 . 0.95 ?
C62 C63 . 1.402(8) ?
C62 H62 . 0.95 ?
C63 C64 . 1.509(9) ?
C64 C65 . 1.528(9) ?
C64 C66 . 1.541(9) ?
C64 H64 . 1.0 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C68 . 1.532(9) ?
C67 C69 . 1.536(9) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C71 . 1.506(10) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C71 C72 . 1.487(11) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C72 C73 . 1.506(11) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.506(11) ?
C74 C75A . 1.52(4) ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C74 H74C . 0.99 ?
C74 H74D . 0.99 ?
C76 C75 . 1.500(11) ?
C76 C77 . 1.508(9) ?
C76 C75A . 1.62(4) ?
C76 H76A . 0.99 ?
C76 H76B . 0.99 ?
C76 H76C . 0.99 ?
C76 H76D . 0.99 ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C75 H75A . 0.99 ?
C75 H75B . 0.99 ?
C75A H75C . 0.99 ?
C75A H75D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Li1 O2 . . 93.4(4) ?
O3 Li1 O5 . . 119.1(5) ?
O2 Li1 O5 . . 139.1(6) ?
O3 Li1 O1 . . 149.5(6) ?
O2 Li1 O1 . . 66.8(3) ?
O5 Li1 O1 . . 89.7(4) ?
O3 Li1 O6 . . 100.9(4) ?
O2 Li1 O6 . . 139.0(6) ?
O5 Li1 O6 . . 62.7(3) ?
O1 Li1 O6 . . 82.7(4) ?
O3 Li1 C1 . . 121.0(5) ?
O2 Li1 C1 . . 33.3(2) ?
O5 Li1 C1 . . 119.7(5) ?
O1 Li1 C1 . . 33.9(2) ?
O6 Li1 C1 . . 110.1(4) ?
O3 Li1 Li5 . . 162.3(6) ?
O2 Li1 Li5 . . 93.8(5) ?
O5 Li1 Li5 . . 48.3(3) ?
O1 Li1 Li5 . . 47.5(3) ?
O6 Li1 Li5 . . 84.1(4) ?
C1 Li1 Li5 . . 71.9(4) ?
O3 Li1 Li2 . . 47.9(3) ?
O2 Li1 Li2 . . 45.6(3) ?
O5 Li1 Li2 . . 152.3(6) ?
O1 Li1 Li2 . . 110.1(5) ?
O6 Li1 Li2 . . 136.8(5) ?
C1 Li1 Li2 . . 76.3(4) ?
Li5 Li1 Li2 . . 135.5(5) ?
O3 Li1 Li6 . . 52.6(3) ?
O2 Li1 Li6 . . 134.1(6) ?
O5 Li1 Li6 . . 86.8(4) ?
O1 Li1 Li6 . . 125.9(5) ?
O6 Li1 Li6 . . 48.5(3) ?
C1 Li1 Li6 . . 135.8(5) ?
Li5 Li1 Li6 . . 128.3(5) ?
Li2 Li1 Li6 . . 96.2(5) ?
O3 Li1 C47 . . 108.2(4) ?
O2 Li1 C47 . . 157.4(5) ?
O5 Li1 C47 . . 31.9(2) ?
O1 Li1 C47 . . 90.8(4) ?
O6 Li1 C47 . . 31.57(19) ?
C1 Li1 C47 . . 124.6(4) ?
Li5 Li1 C47 . . 67.6(4) ?
Li2 Li1 C47 . . 156.0(5) ?
Li6 Li1 C47 . . 61.0(3) ?
O3 Li1 Li3 . . 124.8(5) ?
O2 Li1 Li3 . . 98.6(5) ?
O5 Li1 Li3 . . 83.4(4) ?
O1 Li1 Li3 . . 43.4(3) ?
O6 Li1 Li3 . . 42.3(3) ?
C1 Li1 Li3 . . 67.8(4) ?
Li5 Li1 Li3 . . 69.9(4) ?
Li2 Li1 Li3 . . 124.3(5) ?
Li6 Li1 Li3 . . 82.7(4) ?
C47 Li1 Li3 . . 63.7(3) ?
O3 Li1 Li4 . . 81.5(4) ?
O2 Li1 Li4 . . 151.5(5) ?
O5 Li1 Li4 . . 37.7(3) ?
O1 Li1 Li4 . . 127.1(5) ?
O6 Li1 Li4 . . 69.3(3) ?
C1 Li1 Li4 . . 156.2(5) ?
Li5 Li1 Li4 . . 84.6(4) ?
Li2 Li1 Li4 . . 121.3(5) ?
Li6 Li1 Li4 . . 62.6(4) ?
C47 Li1 Li4 . . 43.8(3) ?
Li3 Li1 Li4 . . 107.4(4) ?
O2 Li2 O3 . . 106.2(5) ?
O2 Li2 Li1 . . 53.9(4) ?
O3 Li2 Li1 . . 52.5(4) ?
O2 Li2 C40 . . 123.9(5) ?
O3 Li2 C40 . . 99.4(5) ?
Li1 Li2 C40 . . 122.8(5) ?
O2 Li2 C35 . . 156.6(6) ?
O3 Li2 C35 . . 82.2(4) ?
Li1 Li2 C35 . . 127.9(5) ?
C40 Li2 C35 . . 32.9(2) ?
O2 Li2 C39 . . 104.5(5) ?
O3 Li2 C39 . . 131.1(5) ?
Li1 Li2 C39 . . 135.6(5) ?
C40 Li2 C39 . . 31.7(2) ?
C35 Li2 C39 . . 56.5(3) ?
O2 Li2 C36 . . 157.0(5) ?
O3 Li2 C36 . . 95.9(4) ?
Li1 Li2 C36 . . 148.3(5) ?
C40 Li2 C36 . . 56.6(3) ?
C35 Li2 C36 . . 31.9(2) ?
C39 Li2 C36 . . 63.6(3) ?
O2 Li2 C37 . . 127.7(5) ?
O3 Li2 C37 . . 124.4(5) ?
Li1 Li2 C37 . . 172.1(5) ?
C40 Li2 C37 . . 63.7(3) ?
C35 Li2 C37 . . 54.5(3) ?
C39 Li2 C37 . . 52.3(3) ?
C36 Li2 C37 . . 29.4(2) ?
O2 Li2 C38 . . 106.9(5) ?
O3 Li2 C38 . . 145.9(5) ?
Li1 Li2 C38 . . 157.6(5) ?
C40 Li2 C38 . . 54.4(3) ?
C35 Li2 C38 . . 64.1(3) ?
C39 Li2 C38 . . 29.3(2) ?
C36 Li2 C38 . . 52.7(3) ?
C37 Li2 C38 . . 28.9(2) ?
O6 Li3 O1 . . 104.0(5) ?
O6 Li3 C14 . . 125.3(5) ?
O1 Li3 C14 . . 124.0(5) ?
O6 Li3 C13 . . 144.5(5) ?
O1 Li3 C13 . . 92.6(4) ?
C14 Li3 C13 . . 31.6(2) ?
O6 Li3 Li1 . . 57.8(4) ?
O1 Li3 Li1 . . 50.6(3) ?
C14 Li3 Li1 . . 139.2(5) ?
C13 Li3 Li1 . . 118.0(4) ?
O6 Li3 C15 . . 122.2(5) ?
O1 Li3 C15 . . 133.1(5) ?
C14 Li3 C15 . . 30.1(2) ?
C13 Li3 C15 . . 54.5(3) ?
Li1 Li3 C15 . . 168.8(5) ?
O6 Li3 C12 . . 171.7(5) ?
O1 Li3 C12 . . 72.5(4) ?
C14 Li3 C12 . . 54.9(3) ?
C13 Li3 C12 . . 30.9(2) ?
Li1 Li3 C12 . . 115.9(4) ?
C15 Li3 C12 . . 62.7(3) ?
O6 Li3 C47 . . 24.8(2) ?
O1 Li3 C47 . . 89.4(4) ?
C14 Li3 C47 . . 145.8(4) ?
C13 Li3 C47 . . 168.5(5) ?
Li1 Li3 C47 . . 55.8(3) ?
C15 Li3 C47 . . 129.8(4) ?
C12 Li3 C47 . . 158.2(4) ?
O6 Li3 Li5 . . 79.9(4) ?
O1 Li3 Li5 . . 37.4(3) ?
C14 Li3 Li5 . . 154.8(5) ?
C13 Li3 Li5 . . 127.4(4) ?
Li1 Li3 Li5 . . 51.3(3) ?
C15 Li3 Li5 . . 139.3(5) ?
C12 Li3 Li5 . . 100.4(4) ?
C47 Li3 Li5 . . 58.2(3) ?
O6 Li3 Li6 . . 27.2(3) ?
O1 Li3 Li6 . . 96.9(4) ?
C14 Li3 Li6 . . 114.4(4) ?
C13 Li3 Li6 . . 121.0(4) ?
Li1 Li3 Li6 . . 46.4(3) ?
C15 Li3 Li6 . . 127.6(4) ?
C12 Li3 Li6 . . 144.7(4) ?
C47 Li3 Li6 . . 47.5(3) ?
Li5 Li3 Li6 . . 88.4(4) ?
O4 Li4 O5 . . 109.6(5) ?
O4 Li4 C47 . . 98.3(5) ?
O5 Li4 C47 . . 37.9(3) ?
O4 Li4 N3 . . 139.5(6) ?
O5 Li4 N3 . . 83.9(4) ?
C47 Li4 N3 . . 68.7(3) ?
O4 Li4 C48 . . 111.4(5) ?
O5 Li4 C48 . . 66.2(4) ?
C47 Li4 C48 . . 35.2(3) ?
N3 Li4 C48 . . 38.2(2) ?
O4 Li4 C64 . . 135.0(5) ?
O5 Li4 C64 . . 105.6(4) ?
C47 Li4 C64 . . 126.6(5) ?
N3 Li4 C64 . . 70.6(3) ?
C48 Li4 C64 . . 107.9(4) ?
O4 Li4 Li6 . . 40.7(3) ?
O5 Li4 Li6 . . 76.9(4) ?
C47 Li4 Li6 . . 57.6(3) ?
N3 Li4 Li6 . . 113.7(4) ?
C48 Li4 Li6 . . 76.5(4) ?
C64 Li4 Li6 . . 175.4(5) ?
O4 Li4 Li1 . . 70.5(4) ?
O5 Li4 Li1 . . 40.3(3) ?
C47 Li4 Li1 . . 54.4(3) ?
N3 Li4 Li1 . . 120.3(5) ?
C48 Li4 Li1 . . 89.4(4) ?
C64 Li4 Li1 . . 131.1(4) ?
Li6 Li4 Li1 . . 48.7(3) ?
O1 Li5 O5 . . 102.8(5) ?
O1 Li5 O7 . . 119.2(6) ?
O5 Li5 O7 . . 134.0(6) ?
O1 Li5 Li1 . . 55.7(4) ?
O5 Li5 Li1 . . 54.9(4) ?
O7 Li5 Li1 . . 138.3(6) ?
O1 Li5 C47 . . 88.8(4) ?
O5 Li5 C47 . . 25.4(2) ?
O7 Li5 C47 . . 151.9(5) ?
Li1 Li5 C47 . . 58.0(3) ?
O1 Li5 Li3 . . 37.2(3) ?
O5 Li5 Li3 . . 79.4(4) ?
O7 Li5 Li3 . . 146.3(6) ?
Li1 Li5 Li3 . . 58.9(4) ?
C47 Li5 Li3 . . 57.7(3) ?
O8 Li6 O4 . . 122.7(5) ?
O8 Li6 O6 . . 120.1(5) ?
O4 Li6 O6 . . 112.6(5) ?
O8 Li6 O3 . . 109.4(5) ?
O4 Li6 O3 . . 68.0(4) ?
O6 Li6 O3 . . 111.0(5) ?
O8 Li6 C24 . . 110.6(5) ?
O4 Li6 C24 . . 35.1(2) ?
O6 Li6 C24 . . 128.1(5) ?
O3 Li6 C24 . . 36.3(2) ?
O8 Li6 Li1 . . 140.9(6) ?
O4 Li6 Li1 . . 84.1(4) ?
O6 Li6 Li1 . . 60.5(4) ?
O3 Li6 Li1 . . 50.7(3) ?
C24 Li6 Li1 . . 73.9(4) ?
O8 Li6 C47 . . 142.6(5) ?
O4 Li6 C47 . . 82.1(4) ?
O6 Li6 C47 . . 31.0(2) ?
O3 Li6 C47 . . 105.8(4) ?
C24 Li6 C47 . . 105.1(4) ?
Li1 Li6 C47 . . 60.3(3) ?
O8 Li6 Li4 . . 149.7(5) ?
O4 Li6 Li4 . . 36.6(3) ?
O6 Li6 Li4 . . 76.2(4) ?
O3 Li6 Li4 . . 84.4(4) ?
C24 Li6 Li4 . . 64.6(3) ?
Li1 Li6 Li4 . . 68.6(4) ?
C47 Li6 Li4 . . 45.5(3) ?
O8 Li6 Li3 . . 111.0(4) ?
O4 Li6 Li3 . . 126.3(5) ?
O6 Li6 Li3 . . 25.0(2) ?
O3 Li6 Li3 . . 95.5(4) ?
C24 Li6 Li3 . . 124.7(4) ?
Li1 Li6 Li3 . . 50.9(3) ?
C47 Li6 Li3 . . 52.6(3) ?
Li4 Li6 Li3 . . 93.7(4) ?
C1 O1 Li3 . . 125.6(5) ?
C1 O1 Li5 . . 125.3(5) ?
Li3 O1 Li5 . . 105.4(5) ?
C1 O1 Li1 . . 87.4(4) ?
Li3 O1 Li1 . . 86.1(5) ?
Li5 O1 Li1 . . 76.7(5) ?
C1 O2 Li2 . . 151.1(5) ?
C1 O2 Li1 . . 90.1(4) ?
Li2 O2 Li1 . . 80.5(4) ?
C24 O3 Li2 . . 134.5(5) ?
C24 O3 Li1 . . 117.4(4) ?
Li2 O3 Li1 . . 79.6(4) ?
C24 O3 Li6 . . 82.8(4) ?
Li2 O3 Li6 . . 142.4(5) ?
Li1 O3 Li6 . . 76.6(4) ?
C24 O4 Li4 . . 131.5(5) ?
C24 O4 Li6 . . 86.8(4) ?
Li4 O4 Li6 . . 102.7(5) ?
C47 O5 Li5 . . 118.2(5) ?
C47 O5 Li4 . . 80.3(4) ?
Li5 O5 Li4 . . 161.6(5) ?
C47 O5 Li1 . . 94.7(4) ?
Li5 O5 Li1 . . 76.9(4) ?
Li4 O5 Li1 . . 102.0(4) ?
C47 O6 Li3 . . 120.2(5) ?
C47 O6 Li6 . . 99.3(4) ?
Li3 O6 Li6 . . 127.8(5) ?
C47 O6 Li1 . . 84.3(4) ?
Li3 O6 Li1 . . 79.9(4) ?
Li6 O6 Li1 . . 71.0(4) ?
C73 O7 C70 . . 108.0(5) ?
C73 O7 Li5 . . 125.4(6) ?
C70 O7 Li5 . . 118.8(5) ?
C74 O8 C77 . . 107.8(5) ?
C74 O8 Li6 . . 131.4(5) ?
C77 O8 Li6 . . 120.7(5) ?
C12 N1 C2 . . 117.7(5) ?
C12 N1 C5 . . 121.5(5) ?
C2 N1 C5 . . 110.2(4) ?
C35 N2 C25 . . 121.7(5) ?
C35 N2 C28 . . 120.7(5) ?
C25 N2 C28 . . 111.1(5) ?
C58 N3 C48 . . 123.0(5) ?
C58 N3 C51 . . 119.5(4) ?
C48 N3 C51 . . 107.5(4) ?
O2 C1 O1 . . 114.1(5) ?
O2 C1 C2 . . 124.6(5) ?
O1 C1 C2 . . 121.2(5) ?
C1 C2 N1 . . 120.0(5) ?
C1 C2 C3 . . 130.4(5) ?
N1 C2 C3 . . 109.6(5) ?
C2 C3 C4 . . 102.7(5) ?
C2 C3 C8 . . 113.1(5) ?
C4 C3 C8 . . 110.3(5) ?
C2 C3 C10 . . 110.7(5) ?
C4 C3 C10 . . 109.5(5) ?
C8 C3 C10 . . 110.3(5) ?
C3 C4 C5 . . 107.9(5) ?
C3 C4 H4A . . 110.1 ?
C5 C4 H4A . . 110.1 ?
C3 C4 H4B . . 110.1 ?
C5 C4 H4B . . 110.1 ?
H4A C4 H4B . . 108.4 ?
N1 C5 C6 . . 112.2(5) ?
N1 C5 C7 . . 110.6(5) ?
C6 C5 C7 . . 109.3(5) ?
N1 C5 C4 . . 102.6(5) ?
C6 C5 C4 . . 110.9(5) ?
C7 C5 C4 . . 111.2(5) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 115.3(6) ?
C9 C8 H8A . . 108.4 ?
C3 C8 H8A . . 108.4 ?
C9 C8 H8B . . 108.4 ?
C3 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.5 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 116.1(5) ?
C11 C10 H10A . . 108.3 ?
C3 C10 H10A . . 108.3 ?
C11 C10 H10B . . 108.3 ?
C3 C10 H10B . . 108.3 ?
H10A C10 H10B . . 107.4 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 118.4(5) ?
C17 C12 N1 . . 118.4(5) ?
C13 C12 N1 . . 123.0(5) ?
C17 C12 Li3 . . 82.7(4) ?
C13 C12 Li3 . . 68.3(4) ?
N1 C12 Li3 . . 115.2(4) ?
C14 C13 C12 . . 119.8(6) ?
C14 C13 C21 . . 116.9(5) ?
C12 C13 C21 . . 123.2(6) ?
C14 C13 Li3 . . 73.2(4) ?
C12 C13 Li3 . . 80.7(4) ?
C21 C13 Li3 . . 118.7(5) ?
C15 C14 C13 . . 122.2(6) ?
C15 C14 Li3 . . 81.9(5) ?
C13 C14 Li3 . . 75.1(4) ?
C15 C14 H14 . . 118.9 ?
C13 C14 H14 . . 118.9 ?
Li3 C14 H14 . . 114.3 ?
C14 C15 C16 . . 118.7(6) ?
C14 C15 Li3 . . 68.0(4) ?
C16 C15 Li3 . . 83.0(4) ?
C14 C15 H15 . . 120.7 ?
C16 C15 H15 . . 120.7 ?
Li3 C15 H15 . . 119.2 ?
C17 C16 C15 . . 120.7(6) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C12 . . 120.1(5) ?
C16 C17 C18 . . 118.3(6) ?
C12 C17 C18 . . 121.5(5) ?
C17 C18 C19 . . 112.6(5) ?
C17 C18 C20 . . 110.5(5) ?
C19 C18 C20 . . 109.6(5) ?
C17 C18 H18 . . 108.0 ?
C19 C18 H18 . . 108.0 ?
C20 C18 H18 . . 108.0 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C23 . . 111.2(6) ?
C22 C21 C13 . . 111.1(6) ?
C23 C21 C13 . . 112.1(5) ?
C22 C21 H21 . . 107.4 ?
C23 C21 H21 . . 107.4 ?
C13 C21 H21 . . 107.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O4 C24 C25 . . 123.9(5) ?
O4 C24 O3 . . 111.6(5) ?
C25 C24 O3 . . 124.4(5) ?
C24 C25 N2 . . 125.1(5) ?
C24 C25 C26 . . 126.7(5) ?
N2 C25 C26 . . 108.1(5) ?
C27 C26 C25 . . 102.5(5) ?
C27 C26 C33 . . 109.6(5) ?
C25 C26 C33 . . 112.5(5) ?
C27 C26 C31 . . 108.7(5) ?
C25 C26 C31 . . 113.2(5) ?
C33 C26 C31 . . 109.9(5) ?
C26 C27 C28 . . 108.5(5) ?
C26 C27 H27A . . 110.0 ?
C28 C27 H27A . . 110.0 ?
C26 C27 H27B . . 110.0 ?
C28 C27 H27B . . 110.0 ?
H27A C27 H27B . . 108.4 ?
N2 C28 C29 . . 113.6(5) ?
N2 C28 C27 . . 102.2(5) ?
C29 C28 C27 . . 112.1(6) ?
N2 C28 C30 . . 111.2(5) ?
C29 C28 C30 . . 107.4(5) ?
C27 C28 C30 . . 110.5(6) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C26 . . 117.2(6) ?
C32 C31 H31A . . 108.0 ?
C26 C31 H31A . . 108.0 ?
C32 C31 H31B . . 108.0 ?
C26 C31 H31B . . 108.0 ?
H31A C31 H31B . . 107.3 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C26 C33 C34 . . 115.4(6) ?
C26 C33 H33A . . 108.4 ?
C34 C33 H33A . . 108.4 ?
C26 C33 H33B . . 108.4 ?
C34 C33 H33B . . 108.4 ?
H33A C33 H33B . . 107.5 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N2 C35 C40 . . 123.0(5) ?
N2 C35 C36 . . 118.6(5) ?
C40 C35 C36 . . 118.4(5) ?
N2 C35 Li2 . . 117.7(4) ?
C40 C35 Li2 . . 73.0(4) ?
C36 C35 Li2 . . 79.3(4) ?
C37 C36 C35 . . 120.4(6) ?
C37 C36 C44 . . 118.5(6) ?
C35 C36 C44 . . 121.1(6) ?
C37 C36 Li2 . . 80.8(4) ?
C35 C36 Li2 . . 68.8(4) ?
C44 C36 Li2 . . 120.0(5) ?
C36 C37 C38 . . 121.2(6) ?
C36 C37 Li2 . . 69.8(4) ?
C38 C37 Li2 . . 75.8(4) ?
C36 C37 H37 . . 119.4 ?
C38 C37 H37 . . 119.4 ?
Li2 C37 H37 . . 126.9 ?
C39 C38 C37 . . 119.0(6) ?
C39 C38 Li2 . . 68.3(4) ?
C37 C38 Li2 . . 75.3(4) ?
C39 C38 H38 . . 120.5 ?
C37 C38 H38 . . 120.5 ?
Li2 C38 H38 . . 127.9 ?
C38 C39 C40 . . 122.3(6) ?
C38 C39 Li2 . . 82.4(4) ?
C40 C39 Li2 . . 69.5(4) ?
C38 C39 H39 . . 118.9 ?
C40 C39 H39 . . 118.9 ?
Li2 C39 H39 . . 120.0 ?
C39 C40 C35 . . 118.8(5) ?
C39 C40 C41 . . 117.8(5) ?
C35 C40 C41 . . 123.4(5) ?
C39 C40 Li2 . . 78.8(4) ?
C35 C40 Li2 . . 74.1(4) ?
C41 C40 Li2 . . 116.1(4) ?
C40 C41 C42 . . 111.3(5) ?
C40 C41 C43 . . 111.8(5) ?
C42 C41 C43 . . 110.3(5) ?
C40 C41 H41 . . 107.7 ?
C42 C41 H41 . . 107.7 ?
C43 C41 H41 . . 107.7 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C36 C44 C45 . . 111.7(6) ?
C36 C44 C46 . . 110.9(6) ?
C45 C44 C46 . . 110.1(6) ?
C36 C44 H44 . . 108.0 ?
C45 C44 H44 . . 108.0 ?
C46 C44 H44 . . 108.0 ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O6 C47 O5 . . 115.5(4) ?
O6 C47 C48 . . 124.5(5) ?
O5 C47 C48 . . 119.8(5) ?
C47 C48 N3 . . 119.6(5) ?
C47 C48 C49 . . 128.1(5) ?
N3 C48 C49 . . 110.6(5) ?
C56 C49 C48 . . 109.7(5) ?
C56 C49 C50 . . 112.9(5) ?
C48 C49 C50 . . 101.5(5) ?
C56 C49 C54 . . 110.4(5) ?
C48 C49 C54 . . 115.3(5) ?
C50 C49 C54 . . 106.8(5) ?
C51 C50 C49 . . 108.8(5) ?
C51 C50 H50A . . 109.9 ?
C49 C50 H50A . . 109.9 ?
C51 C50 H50B . . 109.9 ?
C49 C50 H50B . . 109.9 ?
H50A C50 H50B . . 108.3 ?
N3 C51 C53 . . 112.6(5) ?
N3 C51 C50 . . 103.8(5) ?
C53 C51 C50 . . 110.9(5) ?
N3 C51 C52 . . 110.2(5) ?
C53 C51 C52 . . 108.5(6) ?
C50 C51 C52 . . 110.8(5) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C55 C54 C49 . . 118.4(6) ?
C55 C54 H54A . . 107.7 ?
C49 C54 H54A . . 107.7 ?
C55 C54 H54B . . 107.7 ?
C49 C54 H54B . . 107.7 ?
H54A C54 H54B . . 107.1 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C49 C56 C57 . . 116.1(6) ?
C49 C56 H56A . . 108.3 ?
C57 C56 H56A . . 108.3 ?
C49 C56 H56B . . 108.3 ?
C57 C56 H56B . . 108.3 ?
H56A C56 H56B . . 107.4 ?
C56 C57 H57A . . 109.5 ?
C56 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C56 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C63 C58 C59 . . 119.8(5) ?
C63 C58 N3 . . 117.4(5) ?
C59 C58 N3 . . 122.8(5) ?
C60 C59 C58 . . 118.3(6) ?
C60 C59 C67 . . 118.3(6) ?
C58 C59 C67 . . 123.4(5) ?
C61 C60 C59 . . 122.3(6) ?
C61 C60 H60 . . 118.9 ?
C59 C60 H60 . . 118.9 ?
C62 C61 C60 . . 119.4(6) ?
C62 C61 H61 . . 120.3 ?
C60 C61 H61 . . 120.3 ?
C61 C62 C63 . . 121.3(6) ?
C61 C62 H62 . . 119.4 ?
C63 C62 H62 . . 119.4 ?
C62 C63 C58 . . 118.7(6) ?
C62 C63 C64 . . 117.2(5) ?
C58 C63 C64 . . 124.1(5) ?
C63 C64 C65 . . 109.8(5) ?
C63 C64 C66 . . 113.8(5) ?
C65 C64 C66 . . 109.9(6) ?
C63 C64 H64 . . 107.7 ?
C65 C64 H64 . . 107.7 ?
C66 C64 H64 . . 107.7 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C64 C66 H66A . . 109.5 ?
C64 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C64 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C59 C67 C68 . . 111.7(5) ?
C59 C67 C69 . . 111.2(5) ?
C68 C67 C69 . . 109.9(5) ?
C59 C67 H67 . . 108.0 ?
C68 C67 H67 . . 108.0 ?
C69 C67 H67 . . 108.0 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
O7 C70 C71 . . 104.8(5) ?
O7 C70 H70A . . 110.8 ?
C71 C70 H70A . . 110.8 ?
O7 C70 H70B . . 110.8 ?
C71 C70 H70B . . 110.8 ?
H70A C70 H70B . . 108.9 ?
C72 C71 C70 . . 103.8(6) ?
C72 C71 H71A . . 111.0 ?
C70 C71 H71A . . 111.0 ?
C72 C71 H71B . . 111.0 ?
C70 C71 H71B . . 111.0 ?
H71A C71 H71B . . 109.0 ?
C71 C72 C73 . . 102.0(6) ?
C71 C72 H72A . . 111.4 ?
C73 C72 H72A . . 111.4 ?
C71 C72 H72B . . 111.4 ?
C73 C72 H72B . . 111.4 ?
H72A C72 H72B . . 109.2 ?
O7 C73 C72 . . 107.7(6) ?
O7 C73 H73A . . 110.2 ?
C72 C73 H73A . . 110.2 ?
O7 C73 H73B . . 110.2 ?
C72 C73 H73B . . 110.2 ?
H73A C73 H73B . . 108.5 ?
O8 C74 C75 . . 102.8(6) ?
O8 C74 C75A . . 107.8(13) ?
O8 C74 H74A . . 111.2 ?
C75 C74 H74A . . 111.2 ?
O8 C74 H74B . . 111.2 ?
C75 C74 H74B . . 111.2 ?
H74A C74 H74B . . 109.1 ?
O8 C74 H74C . . 110.1 ?
C75A C74 H74C . . 110.1 ?
O8 C74 H74D . . 110.1 ?
C75A C74 H74D . . 110.1 ?
H74C C74 H74D . . 108.5 ?
C75 C76 C77 . . 104.5(6) ?
C77 C76 C75A . . 97.9(13) ?
C75 C76 H76A . . 110.9 ?
C77 C76 H76A . . 110.9 ?
C75 C76 H76B . . 110.9 ?
C77 C76 H76B . . 110.9 ?
H76A C76 H76B . . 108.9 ?
C77 C76 H76C . . 112.2 ?
C75A C76 H76C . . 112.2 ?
C77 C76 H76D . . 112.2 ?
C75A C76 H76D . . 112.2 ?
H76C C76 H76D . . 109.8 ?
O8 C77 C76 . . 106.1(5) ?
O8 C77 H77A . . 110.5 ?
C76 C77 H77A . . 110.5 ?
O8 C77 H77B . . 110.5 ?
C76 C77 H77B . . 110.5 ?
H77A C77 H77B . . 108.7 ?
C76 C75 C74 . . 102.4(7) ?
C76 C75 H75A . . 111.3 ?
C74 C75 H75A . . 111.3 ?
C76 C75 H75B . . 111.3 ?
C74 C75 H75B . . 111.3 ?
H75A C75 H75B . . 109.2 ?
C74 C75A C76 . . 97.(2) ?
C74 C75A H75C . . 112.4 ?
C76 C75A H75C . . 112.4 ?
C74 C75A H75D . . 112.4 ?
C76 C75A H75D . . 112.4 ?
H75C C75A H75D . . 110.0 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 Li3 O1 C1 . . . . 107.6(6) ?
C14 Li3 O1 C1 . . . . -44.8(9) ?
C13 Li3 O1 C1 . . . . -40.8(7) ?
Li1 Li3 O1 C1 . . . . 84.0(6) ?
C15 Li3 O1 C1 . . . . -81.9(8) ?
C12 Li3 O1 C1 . . . . -64.6(6) ?
C47 Li3 O1 C1 . . . . 127.9(5) ?
Li5 Li3 O1 C1 . . . . 159.0(7) ?
Li6 Li3 O1 C1 . . . . 80.9(6) ?
O6 Li3 O1 Li5 . . . . -51.4(6) ?
C14 Li3 O1 Li5 . . . . 156.1(6) ?
C13 Li3 O1 Li5 . . . . 160.2(4) ?
Li1 Li3 O1 Li5 . . . . -75.1(5) ?
C15 Li3 O1 Li5 . . . . 119.0(7) ?
C12 Li3 O1 Li5 . . . . 136.4(4) ?
C47 Li3 O1 Li5 . . . . -31.2(5) ?
Li6 Li3 O1 Li5 . . . . -78.2(5) ?
O6 Li3 O1 Li1 . . . . 23.6(5) ?
C14 Li3 O1 Li1 . . . . -128.8(6) ?
C13 Li3 O1 Li1 . . . . -124.7(4) ?
C15 Li3 O1 Li1 . . . . -165.9(7) ?
C12 Li3 O1 Li1 . . . . -148.5(4) ?
C47 Li3 O1 Li1 . . . . 43.9(4) ?
Li5 Li3 O1 Li1 . . . . 75.1(5) ?
Li6 Li3 O1 Li1 . . . . -3.1(4) ?
O5 Li5 O1 C1 . . . . -106.8(6) ?
O7 Li5 O1 C1 . . . . 53.8(9) ?
Li1 Li5 O1 C1 . . . . -77.0(6) ?
C47 Li5 O1 C1 . . . . -128.1(5) ?
Li3 Li5 O1 C1 . . . . -159.1(7) ?
O5 Li5 O1 Li3 . . . . 52.3(6) ?
O7 Li5 O1 Li3 . . . . -147.1(6) ?
Li1 Li5 O1 Li3 . . . . 82.1(5) ?
C47 Li5 O1 Li3 . . . . 31.0(5) ?
O5 Li5 O1 Li1 . . . . -29.7(4) ?
O7 Li5 O1 Li1 . . . . 130.8(7) ?
C47 Li5 O1 Li1 . . . . -51.1(3) ?
Li3 Li5 O1 Li1 . . . . -82.1(5) ?
O3 Li2 O2 C1 . . . . -67.5(11) ?
Li1 Li2 O2 C1 . . . . -72.5(10) ?
C40 Li2 O2 C1 . . . . 178.9(7) ?
C35 Li2 O2 C1 . . . . -175.8(10) ?
C39 Li2 O2 C1 . . . . 151.1(8) ?
C36 Li2 O2 C1 . . . . 95.6(17) ?
C37 Li2 O2 C1 . . . . 97.9(11) ?
C38 Li2 O2 C1 . . . . 120.8(9) ?
O3 Li2 O2 Li1 . . . . 5.0(5) ?
C40 Li2 O2 Li1 . . . . -108.6(6) ?
C35 Li2 O2 Li1 . . . . -103.4(14) ?
C39 Li2 O2 Li1 . . . . -136.5(5) ?
C36 Li2 O2 Li1 . . . . 168.1(15) ?
C37 Li2 O2 Li1 . . . . 170.3(7) ?
C38 Li2 O2 Li1 . . . . -166.8(5) ?
O2 Li2 O3 C24 . . . . -123.4(6) ?
Li1 Li2 O3 C24 . . . . -118.4(7) ?
C40 Li2 O3 C24 . . . . 6.1(8) ?
C35 Li2 O3 C24 . . . . 34.2(7) ?
C39 Li2 O3 C24 . . . . 3.4(11) ?
C36 Li2 O3 C24 . . . . 63.1(7) ?
C37 Li2 O3 C24 . . . . 70.6(8) ?
C38 Li2 O3 C24 . . . . 42.4(13) ?
O2 Li2 O3 Li1 . . . . -5.1(5) ?
C40 Li2 O3 Li1 . . . . 124.5(5) ?
C35 Li2 O3 Li1 . . . . 152.6(4) ?
C39 Li2 O3 Li1 . . . . 121.7(7) ?
C36 Li2 O3 Li1 . . . . -178.5(5) ?
C37 Li2 O3 Li1 . . . . -171.0(6) ?
C38 Li2 O3 Li1 . . . . 160.8(10) ?
O2 Li2 O3 Li6 . . . . 46.4(10) ?
Li1 Li2 O3 Li6 . . . . 51.5(8) ?
C40 Li2 O3 Li6 . . . . 176.0(6) ?
C35 Li2 O3 Li6 . . . . -155.9(7) ?
C39 Li2 O3 Li6 . . . . 173.2(6) ?
C36 Li2 O3 Li6 . . . . -127.0(7) ?
C37 Li2 O3 Li6 . . . . -119.5(7) ?
C38 Li2 O3 Li6 . . . . -147.7(8) ?
O5 Li4 O4 C24 . . . . 58.6(8) ?
C47 Li4 O4 C24 . . . . 95.9(6) ?
N3 Li4 O4 C24 . . . . 162.6(7) ?
C48 Li4 O4 C24 . . . . 129.9(6) ?
C64 Li4 O4 C24 . . . . -80.8(9) ?
Li6 Li4 O4 C24 . . . . 97.0(7) ?
Li1 Li4 O4 C24 . . . . 48.5(6) ?
O5 Li4 O4 Li6 . . . . -38.4(6) ?
C47 Li4 O4 Li6 . . . . -1.1(5) ?
N3 Li4 O4 Li6 . . . . 65.6(9) ?
C48 Li4 O4 Li6 . . . . 32.8(6) ?
C64 Li4 O4 Li6 . . . . -177.8(7) ?
Li1 Li4 O4 Li6 . . . . -48.5(4) ?
O1 Li5 O5 C47 . . . . -58.2(6) ?
O7 Li5 O5 C47 . . . . 145.6(7) ?
Li1 Li5 O5 C47 . . . . -88.3(5) ?
Li3 Li5 O5 C47 . . . . -29.1(5) ?
O1 Li5 O5 Li4 . . . . 118.6(14) ?
O7 Li5 O5 Li4 . . . . -37.6(19) ?
Li1 Li5 O5 Li4 . . . . 88.5(15) ?
C47 Li5 O5 Li4 . . . . 176.8(17) ?
Li3 Li5 O5 Li4 . . . . 147.8(14) ?
O1 Li5 O5 Li1 . . . . 30.1(5) ?
O7 Li5 O5 Li1 . . . . -126.1(8) ?
C47 Li5 O5 Li1 . . . . 88.3(5) ?
Li3 Li5 O5 Li1 . . . . 59.2(4) ?
O1 Li3 O6 C47 . . . . 55.7(6) ?
C14 Li3 O6 C47 . . . . -152.3(5) ?
C13 Li3 O6 C47 . . . . 171.2(7) ?
Li1 Li3 O6 C47 . . . . 77.2(5) ?
C15 Li3 O6 C47 . . . . -116.0(6) ?
Li5 Li3 O6 C47 . . . . 26.9(5) ?
Li6 Li3 O6 C47 . . . . 133.5(7) ?
O1 Li3 O6 Li6 . . . . -77.7(7) ?
C14 Li3 O6 Li6 . . . . 74.3(8) ?
C13 Li3 O6 Li6 . . . . 37.8(11) ?
Li1 Li3 O6 Li6 . . . . -56.2(6) ?
C15 Li3 O6 Li6 . . . . 110.5(6) ?
C47 Li3 O6 Li6 . . . . -133.5(7) ?
Li5 Li3 O6 Li6 . . . . -106.5(5) ?
O1 Li3 O6 Li1 . . . . -21.5(5) ?
C14 Li3 O6 Li1 . . . . 130.5(6) ?
C13 Li3 O6 Li1 . . . . 94.0(9) ?
C15 Li3 O6 Li1 . . . . 166.8(6) ?
C47 Li3 O6 Li1 . . . . -77.2(5) ?
Li5 Li3 O6 Li1 . . . . -50.3(4) ?
Li6 Li3 O6 Li1 . . . . 56.2(6) ?
O1 Li5 O7 C73 . . . . -142.8(7) ?
O5 Li5 O7 C73 . . . . 10.4(12) ?
Li1 Li5 O7 C73 . . . . -72.8(11) ?
C47 Li5 O7 C73 . . . . 41.3(14) ?
Li3 Li5 O7 C73 . . . . -179.1(9) ?
O1 Li5 O7 C70 . . . . 2.8(9) ?
O5 Li5 O7 C70 . . . . 156.0(7) ?
Li1 Li5 O7 C70 . . . . 72.8(10) ?
C47 Li5 O7 C70 . . . . -173.1(9) ?
Li3 Li5 O7 C70 . . . . -33.5(11) ?
Li2 O2 C1 O1 . . . . 82.4(11) ?
Li1 O2 C1 O1 . . . . 12.3(6) ?
Li2 O2 C1 C2 . . . . -93.8(11) ?
Li1 O2 C1 C2 . . . . -163.9(6) ?
Li3 O1 C1 O2 . . . . -95.3(7) ?
Li5 O1 C1 O2 . . . . 59.7(7) ?
Li1 O1 C1 O2 . . . . -12.0(5) ?
Li3 O1 C1 C2 . . . . 81.0(8) ?
Li5 O1 C1 C2 . . . . -124.0(7) ?
Li1 O1 C1 C2 . . . . 164.3(6) ?
O2 C1 C2 N1 . . . . 169.7(5) ?
O1 C1 C2 N1 . . . . -6.3(8) ?
O2 C1 C2 C3 . . . . -13.6(10) ?
O1 C1 C2 C3 . . . . 170.5(6) ?
C12 N1 C2 C1 . . . . -41.9(7) ?
C5 N1 C2 C1 . . . . 172.8(5) ?
C12 N1 C2 C3 . . . . 140.7(5) ?
C5 N1 C2 C3 . . . . -4.6(6) ?
C1 C2 C3 C4 . . . . 170.9(6) ?
N1 C2 C3 C4 . . . . -12.1(6) ?
C1 C2 C3 C8 . . . . 52.0(9) ?
N1 C2 C3 C8 . . . . -130.9(5) ?
C1 C2 C3 C10 . . . . -72.3(8) ?
N1 C2 C3 C10 . . . . 104.7(6) ?
C2 C3 C4 C5 . . . . 23.9(6) ?
C8 C3 C4 C5 . . . . 144.7(5) ?
C10 C3 C4 C5 . . . . -93.8(6) ?
C12 N1 C5 C6 . . . . -5.8(8) ?
C2 N1 C5 C6 . . . . 138.0(5) ?
C12 N1 C5 C7 . . . . 116.5(6) ?
C2 N1 C5 C7 . . . . -99.7(6) ?
C12 N1 C5 C4 . . . . -124.8(5) ?
C2 N1 C5 C4 . . . . 19.0(6) ?
C3 C4 C5 N1 . . . . -26.7(6) ?
C3 C4 C5 C6 . . . . -146.6(5) ?
C3 C4 C5 C7 . . . . 91.6(6) ?
C2 C3 C8 C9 . . . . 178.9(6) ?
C4 C3 C8 C9 . . . . 64.6(7) ?
C10 C3 C8 C9 . . . . -56.5(7) ?
C2 C3 C10 C11 . . . . 71.1(7) ?
C4 C3 C10 C11 . . . . -176.4(5) ?
C8 C3 C10 C11 . . . . -54.9(7) ?
C2 N1 C12 C17 . . . . 126.8(6) ?
C5 N1 C12 C17 . . . . -92.0(7) ?
C2 N1 C12 C13 . . . . -48.1(7) ?
C5 N1 C12 C13 . . . . 93.1(7) ?
C2 N1 C12 Li3 . . . . 31.4(6) ?
C5 N1 C12 Li3 . . . . 172.6(5) ?
C17 C12 C13 C14 . . . . -3.7(8) ?
N1 C12 C13 C14 . . . . 171.2(6) ?
Li3 C12 C13 C14 . . . . 64.5(6) ?
C17 C12 C13 C21 . . . . 173.4(6) ?
N1 C12 C13 C21 . . . . -11.7(9) ?
Li3 C12 C13 C21 . . . . -118.4(6) ?
C17 C12 C13 Li3 . . . . -68.2(5) ?
N1 C12 C13 Li3 . . . . 106.7(6) ?
C12 C13 C14 C15 . . . . 1.6(9) ?
C21 C13 C14 C15 . . . . -175.7(6) ?
Li3 C13 C14 C15 . . . . 70.2(6) ?
C12 C13 C14 Li3 . . . . -68.5(6) ?
C21 C13 C14 Li3 . . . . 114.2(6) ?
C13 C14 C15 C16 . . . . 1.5(10) ?
Li3 C14 C15 C16 . . . . 68.2(6) ?
C13 C14 C15 Li3 . . . . -66.7(6) ?
C14 C15 C16 C17 . . . . -2.4(10) ?
Li3 C15 C16 C17 . . . . 57.7(6) ?
C15 C16 C17 C12 . . . . 0.3(9) ?
C15 C16 C17 C18 . . . . -176.7(6) ?
C13 C12 C17 C16 . . . . 2.8(8) ?
N1 C12 C17 C16 . . . . -172.4(5) ?
Li3 C12 C17 C16 . . . . -57.7(6) ?
C13 C12 C17 C18 . . . . 179.7(5) ?
N1 C12 C17 C18 . . . . 4.5(8) ?
Li3 C12 C17 C18 . . . . 119.2(6) ?
C16 C17 C18 C19 . . . . 55.7(7) ?
C12 C17 C18 C19 . . . . -121.2(6) ?
C16 C17 C18 C20 . . . . -67.3(7) ?
C12 C17 C18 C20 . . . . 115.8(6) ?
C14 C13 C21 C22 . . . . 57.5(8) ?
C12 C13 C21 C22 . . . . -119.7(6) ?
Li3 C13 C21 C22 . . . . 142.3(5) ?
C14 C13 C21 C23 . . . . -67.5(7) ?
C12 C13 C21 C23 . . . . 115.3(7) ?
Li3 C13 C21 C23 . . . . 17.3(7) ?
Li4 O4 C24 C25 . . . . 110.5(7) ?
Li6 O4 C24 C25 . . . . -145.3(6) ?
Li4 O4 C24 O3 . . . . -73.4(7) ?
Li6 O4 C24 O3 . . . . 30.7(5) ?
Li2 O3 C24 O4 . . . . 144.0(6) ?
Li1 O3 C24 O4 . . . . 41.0(6) ?
Li6 O3 C24 O4 . . . . -29.8(5) ?
Li2 O3 C24 C25 . . . . -40.0(9) ?
Li1 O3 C24 C25 . . . . -142.9(6) ?
Li6 O3 C24 C25 . . . . 146.3(6) ?
O4 C24 C25 N2 . . . . 173.7(5) ?
O3 C24 C25 N2 . . . . -1.9(9) ?
O4 C24 C25 C26 . . . . -2.3(9) ?
O3 C24 C25 C26 . . . . -177.9(5) ?
C35 N2 C25 C24 . . . . 31.8(8) ?
C28 N2 C25 C24 . . . . -176.2(5) ?
C35 N2 C25 C26 . . . . -151.6(5) ?
C28 N2 C25 C26 . . . . 0.4(6) ?
C24 C25 C26 C27 . . . . -167.4(6) ?
N2 C25 C26 C27 . . . . 16.1(6) ?
C24 C25 C26 C33 . . . . -49.7(8) ?
N2 C25 C26 C33 . . . . 133.8(5) ?
C24 C25 C26 C31 . . . . 75.7(7) ?
N2 C25 C26 C31 . . . . -100.8(6) ?
C25 C26 C27 C28 . . . . -26.9(6) ?
C33 C26 C27 C28 . . . . -146.6(5) ?
C31 C26 C27 C28 . . . . 93.2(6) ?
C35 N2 C28 C29 . . . . 14.8(8) ?
C25 N2 C28 C29 . . . . -137.5(6) ?
C35 N2 C28 C27 . . . . 135.7(5) ?
C25 N2 C28 C27 . . . . -16.6(6) ?
C35 N2 C28 C30 . . . . -106.4(6) ?
C25 N2 C28 C30 . . . . 101.3(6) ?
C26 C27 C28 N2 . . . . 27.0(6) ?
C26 C27 C28 C29 . . . . 148.9(5) ?
C26 C27 C28 C30 . . . . -91.3(6) ?
C27 C26 C31 C32 . . . . 171.4(6) ?
C25 C26 C31 C32 . . . . -75.4(8) ?
C33 C26 C31 C32 . . . . 51.4(8) ?
C27 C26 C33 C34 . . . . -59.7(8) ?
C25 C26 C33 C34 . . . . -173.1(6) ?
C31 C26 C33 C34 . . . . 59.7(8) ?
C25 N2 C35 C40 . . . . 62.9(7) ?
C28 N2 C35 C40 . . . . -86.4(7) ?
C25 N2 C35 C36 . . . . -116.8(6) ?
C28 N2 C35 C36 . . . . 93.9(7) ?
C25 N2 C35 Li2 . . . . -24.1(7) ?
C28 N2 C35 Li2 . . . . -173.4(5) ?
N2 C35 C36 C37 . . . . -179.3(5) ?
C40 C35 C36 C37 . . . . 1.0(8) ?
Li2 C35 C36 C37 . . . . 64.8(6) ?
N2 C35 C36 C44 . . . . 2.8(8) ?
C40 C35 C36 C44 . . . . -176.9(5) ?
Li2 C35 C36 C44 . . . . -113.1(6) ?
N2 C35 C36 Li2 . . . . 115.8(5) ?
C40 C35 C36 Li2 . . . . -63.9(5) ?
C35 C36 C37 C38 . . . . -0.6(9) ?
C44 C36 C37 C38 . . . . 177.4(6) ?
Li2 C36 C37 C38 . . . . 58.2(6) ?
C35 C36 C37 Li2 . . . . -58.8(5) ?
C44 C36 C37 Li2 . . . . 119.2(6) ?
C36 C37 C38 C39 . . . . -0.9(9) ?
Li2 C37 C38 C39 . . . . 54.4(6) ?
C36 C37 C38 Li2 . . . . -55.4(6) ?
C37 C38 C39 C40 . . . . 2.0(9) ?
Li2 C38 C39 C40 . . . . 59.9(6) ?
C37 C38 C39 Li2 . . . . -57.8(6) ?
C38 C39 C40 C35 . . . . -1.6(9) ?
Li2 C39 C40 C35 . . . . 64.6(5) ?
C38 C39 C40 C41 . . . . -179.9(5) ?
Li2 C39 C40 C41 . . . . -113.7(5) ?
C38 C39 C40 Li2 . . . . -66.2(6) ?
N2 C35 C40 C39 . . . . -179.6(5) ?
C36 C35 C40 C39 . . . . 0.1(8) ?
Li2 C35 C40 C39 . . . . -67.2(5) ?
N2 C35 C40 C41 . . . . -1.4(9) ?
C36 C35 C40 C41 . . . . 178.3(5) ?
Li2 C35 C40 C41 . . . . 111.0(6) ?
N2 C35 C40 Li2 . . . . -112.4(5) ?
C36 C35 C40 Li2 . . . . 67.3(5) ?
C39 C40 C41 C42 . . . . 72.7(6) ?
C35 C40 C41 C42 . . . . -105.5(6) ?
Li2 C40 C41 C42 . . . . -18.0(7) ?
C39 C40 C41 C43 . . . . -51.2(7) ?
C35 C40 C41 C43 . . . . 130.6(6) ?
Li2 C40 C41 C43 . . . . -141.9(5) ?
C37 C36 C44 C45 . . . . 63.8(8) ?
C35 C36 C44 C45 . . . . -118.3(7) ?
Li2 C36 C44 C45 . . . . 159.7(6) ?
C37 C36 C44 C46 . . . . -59.5(8) ?
C35 C36 C44 C46 . . . . 118.4(7) ?
Li2 C36 C44 C46 . . . . 36.4(8) ?
Li3 O6 C47 O5 . . . . -59.5(7) ?
Li6 O6 C47 O5 . . . . 84.9(5) ?
Li1 O6 C47 O5 . . . . 15.3(5) ?
Li3 O6 C47 C48 . . . . 126.4(6) ?
Li6 O6 C47 C48 . . . . -89.2(6) ?
Li1 O6 C47 C48 . . . . -158.9(6) ?
Li5 O5 C47 O6 . . . . 60.4(6) ?
Li4 O5 C47 O6 . . . . -118.5(5) ?
Li1 O5 C47 O6 . . . . -17.2(6) ?
Li5 O5 C47 C48 . . . . -125.1(6) ?
Li4 O5 C47 C48 . . . . 55.9(6) ?
Li1 O5 C47 C48 . . . . 157.3(6) ?
O6 C47 C48 N3 . . . . 167.0(5) ?
O5 C47 C48 N3 . . . . -6.9(8) ?
O6 C47 C48 C49 . . . . 3.2(9) ?
O5 C47 C48 C49 . . . . -170.7(5) ?
C58 N3 C48 C47 . . . . 58.5(7) ?
C51 N3 C48 C47 . . . . -156.3(5) ?
C58 N3 C48 C49 . . . . -135.1(5) ?
C51 N3 C48 C49 . . . . 10.1(6) ?
C47 C48 C49 C56 . . . . 52.8(8) ?
N3 C48 C49 C56 . . . . -112.3(5) ?
C47 C48 C49 C50 . . . . 172.4(6) ?
N3 C48 C49 C50 . . . . 7.4(6) ?
C47 C48 C49 C54 . . . . -72.6(8) ?
N3 C48 C49 C54 . . . . 122.4(5) ?
C56 C49 C50 C51 . . . . 95.0(6) ?
C48 C49 C50 C51 . . . . -22.4(6) ?
C54 C49 C50 C51 . . . . -143.5(5) ?
C58 N3 C51 C53 . . . . 3.1(8) ?
C48 N3 C51 C53 . . . . -143.5(5) ?
C58 N3 C51 C50 . . . . 123.1(5) ?
C48 N3 C51 C50 . . . . -23.5(6) ?
C58 N3 C51 C52 . . . . -118.2(6) ?
C48 N3 C51 C52 . . . . 95.2(6) ?
C49 C50 C51 N3 . . . . 29.0(6) ?
C49 C50 C51 C53 . . . . 150.2(5) ?
C49 C50 C51 C52 . . . . -89.3(6) ?
C56 C49 C54 C55 . . . . -53.5(8) ?
C48 C49 C54 C55 . . . . 71.5(8) ?
C50 C49 C54 C55 . . . . -176.6(6) ?
C48 C49 C56 C57 . . . . 173.1(6) ?
C50 C49 C56 C57 . . . . 60.6(8) ?
C54 C49 C56 C57 . . . . -58.8(8) ?
C48 N3 C58 C63 . . . . -132.0(5) ?
C51 N3 C58 C63 . . . . 86.8(6) ?
C48 N3 C58 C59 . . . . 48.2(8) ?
C51 N3 C58 C59 . . . . -93.0(7) ?
C63 C58 C59 C60 . . . . 3.4(8) ?
N3 C58 C59 C60 . . . . -176.8(5) ?
C63 C58 C59 C67 . . . . -176.9(5) ?
N3 C58 C59 C67 . . . . 3.0(9) ?
C58 C59 C60 C61 . . . . -5.5(9) ?
C67 C59 C60 C61 . . . . 174.7(6) ?
C59 C60 C61 C62 . . . . 3.7(10) ?
C60 C61 C62 C63 . . . . 0.4(10) ?
C61 C62 C63 C58 . . . . -2.4(9) ?
C61 C62 C63 C64 . . . . 175.1(6) ?
C59 C58 C63 C62 . . . . 0.5(8) ?
N3 C58 C63 C62 . . . . -179.4(5) ?
C59 C58 C63 C64 . . . . -176.8(5) ?
N3 C58 C63 C64 . . . . 3.3(8) ?
C62 C63 C64 C65 . . . . -64.3(7) ?
C58 C63 C64 C65 . . . . 113.0(6) ?
C62 C63 C64 C66 . . . . 59.3(8) ?
C58 C63 C64 C66 . . . . -123.3(7) ?
C60 C59 C67 C68 . . . . 75.8(7) ?
C58 C59 C67 C68 . . . . -104.0(7) ?
C60 C59 C67 C69 . . . . -47.4(7) ?
C58 C59 C67 C69 . . . . 132.9(6) ?
C73 O7 C70 C71 . . . . 16.8(8) ?
Li5 O7 C70 C71 . . . . -134.3(6) ?
O7 C70 C71 C72 . . . . -33.6(7) ?
C70 C71 C72 C73 . . . . 36.3(8) ?
C70 O7 C73 C72 . . . . 6.3(9) ?
Li5 O7 C73 C72 . . . . 154.9(6) ?
C71 C72 C73 O7 . . . . -26.8(9) ?
C77 O8 C74 C75 . . . . -36.8(8) ?
Li6 O8 C74 C75 . . . . 147.5(7) ?
C77 O8 C74 C75A . . . . 14.1(18) ?
Li6 O8 C74 C75A . . . . -161.7(18) ?
C74 O8 C77 C76 . . . . 18.6(8) ?
Li6 O8 C77 C76 . . . . -165.2(6) ?
C75 C76 C77 O8 . . . . 7.4(9) ?
C75A C76 C77 O8 . . . . -40.6(16) ?
C77 C76 C75 C74 . . . . -28.7(9) ?
O8 C74 C75 C76 . . . . 40.1(8) ?
O8 C74 C75A C76 . . . . -38.(2) ?
C77 C76 C75A C74 . . . . 45.8(19) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes and THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1991610'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H210 Li12 N6 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         2228.39

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   15.9758(15)
_cell_length_b                   16.9105(15)
_cell_length_c                   29.646(3)
_cell_angle_alpha                84.635(6)
_cell_angle_beta                 79.342(6)
_cell_angle_gamma                87.435(6)
_cell_volume                     7833.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.6255
_cell_measurement_theta_max      68.4035
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.096
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424

_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus I\mS'
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            115172
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         68.52
_diffrn_reflns_theta_full        68.52
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35

_refine_special_details          SQUEEZE

_reflns_number_total             28639
_reflns_number_gt                20639
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1613
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         28639
_refine_ls_number_parameters     1640
_refine_ls_number_restraints     8
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+2.1209P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.34068(8) 0.81902(7) 0.19262(5) 0.0359(3) Uani d . . . 1.0 . .
O O2 0.32584(9) 0.68518(7) 0.21041(4) 0.0360(3) Uani d . . . 1.0 . .
O O3 0.50507(8) 0.76059(7) 0.16079(5) 0.0379(3) Uani d . . . 1.0 . .
O O4 0.55726(9) 0.67516(8) 0.21159(4) 0.0394(3) Uani d . . . 1.0 . .
O O5 0.41861(9) 0.74633(8) 0.28297(5) 0.0419(3) Uani d . . . 1.0 . .
O O6 0.28255(9) 0.79336(7) 0.30322(5) 0.0392(3) Uani d . . . 1.0 . .
O O7 0.52196(10) 0.57255(8) 0.29106(5) 0.0457(4) Uani d . . . 1.0 . .
O O8 0.48040(11) 0.44627(7) 0.30245(5) 0.0483(4) Uani d . . . 1.0 . .
O O9 0.25159(9) 0.62983(8) 0.33191(5) 0.0404(3) Uani d . . . 1.0 . .
O O10 0.31213(8) 0.53894(7) 0.28376(4) 0.0340(3) Uani d . . . 1.0 . .
O O11 0.55978(10) 0.48110(8) 0.19862(5) 0.0485(4) Uani d . . . 1.0 . .
O O12 0.42863(10) 0.53557(10) 0.19805(5) 0.0520(4) Uani d . . . 1.0 . .
N N1 0.17986(11) 0.84092(9) 0.16853(6) 0.0381(4) Uani d . . . 1.0 . .
N N2 0.67268(10) 0.82113(9) 0.12192(6) 0.0373(4) Uani d . . . 1.0 . .
N N3 0.33848(12) 0.92864(9) 0.33989(6) 0.0422(4) Uani d . . . 1.0 . .
N N4 0.58706(13) 0.40981(9) 0.37145(6) 0.0440(5) Uani d . . . 1.0 . .
N N5 0.12039(11) 0.52284(9) 0.37737(5) 0.0360(4) Uani d . . . 1.0 . .
N N6 0.54737(11) 0.38943(9) 0.12170(5) 0.0331(3) Uani d . . . 1.0 . .
C C1 0.29032(12) 0.75499(10) 0.19536(6) 0.0315(4) Uani d . . . 1.0 . .
C C2 0.21230(12) 0.76377(10) 0.18449(6) 0.0319(4) Uani d . . . 1.0 . .
C C3 0.14198(12) 0.70224(11) 0.19290(6) 0.0323(4) Uani d . . . 1.0 . .
C C4 0.07351(13) 0.74701(11) 0.16984(7) 0.0373(4) Uani d . . . 1.0 . .
H H4A 0.01607 0.732619 0.186786 0.045 Uiso calc U . R 1.0 . .
H H4B 0.078865 0.733048 0.13772 0.045 Uiso calc U . R 1.0 . .
C C5 0.08635(14) 0.83637(12) 0.17048(9) 0.0483(5) Uani d . . . 1.0 . .
C C6 0.05572(18) 0.88232(16) 0.12957(13) 0.0815(11) Uani d . . . 1.0 . .
H H6A 0.067221 0.938819 0.129302 0.122 Uiso calc U . R 1.0 . .
H H6B -0.005662 0.875665 0.132184 0.122 Uiso calc U . R 1.0 . .
H H6C 0.085906 0.862022 0.100908 0.122 Uiso calc U . R 1.0 . .
C C7 0.03742(16) 0.86640(15) 0.21556(12) 0.0716(9) Uani d . . . 1.0 . .
H H7A 0.060981 0.840422 0.241609 0.107 Uiso calc U . R 1.0 . .
H H7B -0.022902 0.853887 0.219232 0.107 Uiso calc U . R 1.0 . .
H H7C 0.042959 0.924041 0.21459 0.107 Uiso calc U . R 1.0 . .
C C8 0.11364(13) 0.68190(13) 0.24564(7) 0.0412(5) Uani d . . . 1.0 . .
H H8A 0.152487 0.639066 0.255376 0.049 Uiso calc U . R 1.0 . .
H H8B 0.122919 0.729274 0.261155 0.049 Uiso calc U . R 1.0 . .
C C9 0.02295(15) 0.65609(15) 0.26410(7) 0.0490(5) Uani d . . . 1.0 . .
H H9A 0.009997 0.612385 0.247224 0.073 Uiso calc U . R 1.0 . .
H H9B -0.016725 0.700982 0.260062 0.073 Uiso calc U . R 1.0 . .
H H9C 0.017069 0.638248 0.29692 0.073 Uiso calc U . R 1.0 . .
C C10 0.17044(14) 0.62481(12) 0.16932(8) 0.0454(5) Uani d . . . 1.0 . .
H H10A 0.199606 0.639902 0.1374 0.055 Uiso calc U . R 1.0 . .
H H10B 0.21302 0.596292 0.185703 0.055 Uiso calc U . R 1.0 . .
C C11 0.10134(16) 0.56728(14) 0.16727(9) 0.0548(6) Uani d . . . 1.0 . .
H H11A 0.126169 0.52305 0.149617 0.082 Uiso calc U . R 1.0 . .
H H11B 0.057216 0.594876 0.152263 0.082 Uiso calc U . R 1.0 . .
H H11C 0.076 0.546742 0.198598 0.082 Uiso calc U . R 1.0 . .
C C12 0.22850(14) 0.89070(12) 0.13150(8) 0.0429(5) Uani d . . . 1.0 . .
C C13 0.23374(15) 0.97181(13) 0.13832(9) 0.0523(6) Uani d . . . 1.0 . .
C C14 0.27196(18) 1.02385(15) 0.10144(12) 0.0684(8) Uani d . . . 1.0 . .
H H14 0.273824 1.078692 0.105676 0.082 Uiso calc U . R 1.0 . .
C C15 0.30686(19) 0.99771(17) 0.05925(12) 0.0741(9) Uani d . . . 1.0 . .
H H15 0.331404 1.034126 0.034486 0.089 Uiso calc U . R 1.0 . .
C C16 0.30564(18) 0.91759(17) 0.05348(9) 0.0655(8) Uani d . . . 1.0 . .
H H16 0.332226 0.899025 0.024882 0.079 Uiso calc U . R 1.0 . .
C C17 0.26617(15) 0.86285(14) 0.08876(8) 0.0484(5) Uani d . . . 1.0 . .
C C18 0.26409(17) 0.77708(15) 0.07806(7) 0.0533(6) Uani d . . . 1.0 . .
H H18 0.223323 0.749176 0.10365 0.064 Uiso calc U . R 1.0 . .
C C19 0.2321(2) 0.7685(2) 0.03297(9) 0.0866(10) Uani d . . . 1.0 . .
H H19A 0.178952 0.799647 0.032782 0.13 Uiso calc U . R 1.0 . .
H H19B 0.221834 0.712398 0.030665 0.13 Uiso calc U . R 1.0 . .
H H19C 0.275151 0.787834 0.006717 0.13 Uiso calc U . R 1.0 . .
C C20 0.35108(18) 0.73555(15) 0.07703(9) 0.0597(6) Uani d . . . 1.0 . .
H H20A 0.394704 0.767478 0.056596 0.09 Uiso calc U . R 1.0 . .
H H20B 0.350264 0.683091 0.065618 0.09 Uiso calc U . R 1.0 . .
H H20C 0.364175 0.729408 0.108204 0.09 Uiso calc U . R 1.0 . .
C C21 0.20254(16) 1.00456(13) 0.18466(10) 0.0587(7) Uani d . . . 1.0 . .
H H21 0.174254 0.960714 0.206326 0.07 Uiso calc U . R 1.0 . .
C C22 0.1376(2) 1.07371(16) 0.18258(15) 0.0879(11) Uani d . . . 1.0 . .
H H22A 0.164948 1.118943 0.163246 0.132 Uiso calc U . R 1.0 . .
H H22B 0.116262 1.089328 0.213746 0.132 Uiso calc U . R 1.0 . .
H H22C 0.089911 1.057058 0.169421 0.132 Uiso calc U . R 1.0 . .
C C23 0.27824(18) 1.03044(15) 0.20404(11) 0.0676(7) Uani d . . . 1.0 . .
H H23A 0.316911 0.984686 0.207908 0.101 Uiso calc U . R 1.0 . .
H H23B 0.2577 1.051408 0.233947 0.101 Uiso calc U . R 1.0 . .
H H23C 0.308648 1.071822 0.182681 0.101 Uiso calc U . R 1.0 . .
C C24 0.57583(12) 0.73306(10) 0.17613(6) 0.0331(4) Uani d . . . 1.0 . .
C C25 0.65481(13) 0.75717(11) 0.15816(7) 0.0368(4) Uani d . . . 1.0 . .
C C26 0.73633(13) 0.73537(12) 0.17710(7) 0.0407(5) Uani d . . . 1.0 . .
C C27 0.80458(14) 0.77401(13) 0.13860(8) 0.0465(5) Uani d . . . 1.0 . .
H H27A 0.852602 0.791281 0.151817 0.056 Uiso calc U . R 1.0 . .
H H27B 0.826929 0.735357 0.115901 0.056 Uiso calc U . R 1.0 . .
C C28 0.76236(14) 0.84598(12) 0.11510(8) 0.0452(5) Uani d . . . 1.0 . .
C C29 0.77105(15) 0.92136(13) 0.13915(9) 0.0538(6) Uani d . . . 1.0 . .
H H29A 0.74666 0.967259 0.12284 0.081 Uiso calc U . R 1.0 . .
H H29B 0.831425 0.929953 0.138816 0.081 Uiso calc U . R 1.0 . .
H H29C 0.740581 0.914812 0.171088 0.081 Uiso calc U . R 1.0 . .
C C30 0.80302(16) 0.86003(16) 0.06446(9) 0.0612(7) Uani d . . . 1.0 . .
H H30A 0.799245 0.811919 0.048986 0.092 Uiso calc U . R 1.0 . .
H H30B 0.863005 0.872938 0.061898 0.092 Uiso calc U . R 1.0 . .
H H30C 0.772992 0.904278 0.049901 0.092 Uiso calc U . R 1.0 . .
C C31 0.75476(15) 0.64470(12) 0.18167(9) 0.0497(6) Uani d . . . 1.0 . .
H H31A 0.712914 0.620895 0.207709 0.06 Uiso calc U . R 1.0 A 2
H H31B 0.744553 0.622935 0.153361 0.06 Uiso calc U . R 1.0 A 2
C C32 0.84322(16) 0.61740(14) 0.18921(10) 0.0586(7) Uani d . . . 1.0 . .
H H32A 0.885882 0.648624 0.167625 0.088 Uiso calc U . R 1.0 . .
H H32B 0.852117 0.561025 0.183991 0.088 Uiso calc U . R 1.0 . .
H H32C 0.848831 0.624921 0.220882 0.088 Uiso calc U . R 1.0 . .
C C33 0.72982(15) 0.77000(13) 0.22436(8) 0.0471(5) Uani d . . . 1.0 . .
H H33A 0.692087 0.818066 0.224377 0.056 Uiso calc U . R 1.0 . .
H H33B 0.701187 0.730656 0.248469 0.056 Uiso calc U . R 1.0 . .
C C34 0.81222(17) 0.79243(15) 0.23861(10) 0.0608(7) Uani d . . . 1.0 . .
H H34A 0.854175 0.748457 0.234204 0.091 Uiso calc U . R 1.0 . .
H H34B 0.800529 0.803204 0.271124 0.091 Uiso calc U . R 1.0 . .
H H34C 0.83481 0.840017 0.219635 0.091 Uiso calc U . R 1.0 . .
C C35 0.62681(13) 0.83044(11) 0.08467(7) 0.0370(4) Uani d . . . 1.0 . .
C C36 0.62725(13) 0.77072(12) 0.05432(7) 0.0401(4) Uani d . . . 1.0 . .
C C37 0.58311(14) 0.78480(13) 0.01807(7) 0.0442(5) Uani d . . . 1.0 . .
H H37 0.583869 0.745147 -0.002697 0.053 Uiso calc U . R 1.0 . .
C C38 0.53798(15) 0.85548(13) 0.01158(7) 0.0466(5) Uani d . . . 1.0 . .
H H38 0.508743 0.86429 -0.013655 0.056 Uiso calc U . R 1.0 . .
C C39 0.53558(14) 0.91298(12) 0.04180(7) 0.0443(5) Uani d . . . 1.0 . .
H H39 0.503136 0.960721 0.037732 0.053 Uiso calc U . R 1.0 . .
C C40 0.58025(13) 0.90209(11) 0.07839(7) 0.0379(4) Uani d . . . 1.0 . .
C C41 0.57514(14) 0.96666(11) 0.11104(7) 0.0406(5) Uani d . . . 1.0 . .
H H41 0.61144 0.948601 0.134345 0.049 Uiso calc U . R 1.0 . .
C C42 0.48446(15) 0.97952(13) 0.13712(8) 0.0483(5) Uani d . . . 1.0 . .
H H42A 0.445295 0.987467 0.115152 0.072 Uiso calc U . R 1.0 . .
H H42B 0.481973 1.026512 0.154367 0.072 Uiso calc U . R 1.0 . .
H H42C 0.467929 0.932813 0.158563 0.072 Uiso calc U . R 1.0 . .
C C43 0.61069(16) 1.04564(13) 0.08610(8) 0.0523(6) Uani d . . . 1.0 . .
H H43A 0.667351 1.035795 0.067915 0.078 Uiso calc U . R 1.0 . .
H H43B 0.614849 1.082987 0.108898 0.078 Uiso calc U . R 1.0 . .
H H43C 0.572461 1.068297 0.065637 0.078 Uiso calc U . R 1.0 . .
C C44 0.67167(15) 0.68977(14) 0.06069(8) 0.0493(5) Uani d . . . 1.0 . .
H H44 0.708071 0.692806 0.08449 0.059 Uiso calc U . R 1.0 . .
C C45 0.7294(2) 0.6658(2) 0.01674(10) 0.0746(8) Uani d . . . 1.0 . .
H H45A 0.694529 0.657093 -0.006205 0.112 Uiso calc U . R 1.0 . .
H H45B 0.761294 0.61676 0.02371 0.112 Uiso calc U . R 1.0 . .
H H45C 0.769307 0.708266 0.004505 0.112 Uiso calc U . R 1.0 . .
C C46 0.60451(18) 0.62725(13) 0.07929(9) 0.0585(6) Uani d . . . 1.0 . .
H H46A 0.567779 0.644479 0.107115 0.088 Uiso calc U . R 1.0 B 2
H H46B 0.632892 0.57642 0.086769 0.088 Uiso calc U . R 1.0 B 2
H H46C 0.5699 0.620873 0.055877 0.088 Uiso calc U . R 1.0 B 2
C C47 0.36676(14) 0.80508(11) 0.30172(7) 0.0381(4) Uani d . . . 1.0 . .
C C48 0.39552(14) 0.86895(11) 0.31777(7) 0.0399(5) Uani d . . . 1.0 . .
C C49 0.48809(14) 0.89568(11) 0.30986(7) 0.0424(5) Uani d . . . 1.0 . .
C C50 0.47918(15) 0.96416(12) 0.34130(8) 0.0463(5) Uani d . . . 1.0 . .
H H50A 0.490243 0.944141 0.372171 0.056 Uiso calc U . R 1.0 . .
H H50B 0.52091 1.005485 0.328083 0.056 Uiso calc U . R 1.0 . .
C C51 0.38844(15) 0.99918(11) 0.34515(8) 0.0459(5) Uani d . . . 1.0 . .
C C52 0.35998(17) 1.03383(13) 0.39139(8) 0.0544(6) Uani d . . . 1.0 . .
H H52A 0.301833 1.056033 0.393273 0.082 Uiso calc U . R 1.0 . .
H H52B 0.398472 1.075889 0.394209 0.082 Uiso calc U . R 1.0 . .
H H52C 0.361329 0.99184 0.416392 0.082 Uiso calc U . R 1.0 . .
C C53 0.38171(17) 1.06482(12) 0.30638(8) 0.0520(6) Uani d . . . 1.0 . .
H H53A 0.394719 1.042091 0.276566 0.078 Uiso calc U . R 1.0 . .
H H53B 0.422367 1.106224 0.307038 0.078 Uiso calc U . R 1.0 . .
H H53C 0.323758 1.088014 0.310796 0.078 Uiso calc U . R 1.0 . .
C C54 0.55072(15) 0.82962(12) 0.32478(9) 0.0512(6) Uani d . . . 1.0 . .
H H54A 0.520478 0.797885 0.352235 0.061 Uiso calc U . R 1.0 . .
H H54B 0.565463 0.793777 0.29975 0.061 Uiso calc U . R 1.0 . .
C C55 0.63317(17) 0.85731(14) 0.33605(10) 0.0582(7) Uani d . . . 1.0 . .
H H55A 0.664913 0.887623 0.308966 0.087 Uiso calc U . R 1.0 . .
H H55B 0.667749 0.811038 0.344764 0.087 Uiso calc U . R 1.0 . .
H H55C 0.619984 0.891117 0.361699 0.087 Uiso calc U . R 1.0 . .
C C56 0.51695(15) 0.92295(12) 0.25781(8) 0.0452(5) Uani d . . . 1.0 . .
H H56A 0.533964 0.874758 0.241403 0.054 Uiso calc U . R 1.0 . .
H H56B 0.466548 0.947095 0.246207 0.054 Uiso calc U . R 1.0 . .
C C57 0.58946(18) 0.98156(15) 0.24372(9) 0.0622(7) Uani d . . . 1.0 . .
H H57A 0.600647 0.992689 0.210145 0.093 Uiso calc U . R 1.0 . .
H H57B 0.640987 0.958403 0.253798 0.093 Uiso calc U . R 1.0 . .
H H57C 0.573158 1.031101 0.258207 0.093 Uiso calc U . R 1.0 . .
C C58 0.26845(15) 0.90711(11) 0.37621(8) 0.0453(5) Uani d . . . 1.0 . .
C C59 0.18812(17) 0.94304(13) 0.37358(10) 0.0554(6) Uani d . . . 1.0 . .
C C60 0.12106(19) 0.93221(15) 0.41112(11) 0.0654(7) Uani d . . . 1.0 . .
H H60 0.06754 0.958129 0.409564 0.078 Uiso calc U . R 1.0 . .
C C61 0.13091(19) 0.88491(16) 0.45018(11) 0.0670(7) Uani d . . . 1.0 . .
H H61 0.085081 0.878766 0.475595 0.08 Uiso calc U . R 1.0 . .
C C62 0.20812(18) 0.84666(15) 0.45190(9) 0.0591(6) Uani d . . . 1.0 . .
H H62 0.214179 0.812149 0.478357 0.071 Uiso calc U . R 1.0 . .
C C63 0.27820(16) 0.85687(12) 0.41591(8) 0.0472(5) Uani d . . . 1.0 . .
C C64 0.36183(16) 0.81526(12) 0.42211(7) 0.0458(5) Uani d . . . 1.0 . .
H H64 0.407413 0.838642 0.39733 0.055 Uiso calc U . R 1.0 . .
C C65 0.3861(2) 0.82746(16) 0.46852(9) 0.0635(7) Uani d . . . 1.0 . .
H H65A 0.382923 0.884281 0.473003 0.095 Uiso calc U . R 1.0 . .
H H65B 0.444379 0.806914 0.468881 0.095 Uiso calc U . R 1.0 . .
H H65C 0.346708 0.799012 0.493366 0.095 Uiso calc U . R 1.0 . .
C C66 0.35952(16) 0.72630(13) 0.41619(8) 0.0515(6) Uani d . . . 1.0 . .
H H66A 0.308386 0.703878 0.435822 0.077 Uiso calc U . R 1.0 . .
H H66B 0.410322 0.699236 0.425051 0.077 Uiso calc U . R 1.0 . .
H H66C 0.358366 0.718948 0.383913 0.077 Uiso calc U . R 1.0 . .
C C67 0.17133(19) 0.99146(13) 0.33037(11) 0.0658(8) Uani d . . . 1.0 . .
H H67 0.225847 0.993774 0.307481 0.079 Uiso calc U . R 1.0 . .
C C68 0.1056(2) 0.94963(17) 0.30954(12) 0.0770(9) Uani d . . . 1.0 . .
H H68A 0.126499 0.895601 0.303416 0.115 Uiso calc U . R 1.0 . .
H H68B 0.097221 0.979417 0.28067 0.115 Uiso calc U . R 1.0 . .
H H68C 0.051372 0.947262 0.331294 0.115 Uiso calc U . R 1.0 . .
C C69 0.1409(2) 1.07709(15) 0.33919(14) 0.0874(11) Uani d . . . 1.0 . .
H H69A 0.084951 1.076438 0.359455 0.131 Uiso calc U . R 1.0 . .
H H69B 0.136451 1.107362 0.309839 0.131 Uiso calc U . R 1.0 . .
H H69C 0.181801 1.102051 0.353895 0.131 Uiso calc U . R 1.0 . .
C C70 0.52843(13) 0.50160(10) 0.31510(6) 0.0316(4) Uani d . . . 1.0 . .
C C71 0.57998(14) 0.48666(10) 0.34632(6) 0.0359(4) Uani d . . . 1.0 . .
C C72 0.62875(14) 0.54866(11) 0.36536(7) 0.0407(5) Uani d . . . 1.0 . .
C C73 0.67554(16) 0.49560(11) 0.39887(7) 0.0459(5) Uani d . . . 1.0 . .
H H73A 0.734365 0.482669 0.383522 0.055 Uiso calc U . R 1.0 . .
H H73B 0.678428 0.523666 0.426364 0.055 Uiso calc U . R 1.0 . .
C C74 0.62495(16) 0.41895(11) 0.41310(7) 0.0467(6) Uani d . . . 1.0 . .
C C75 0.55576(19) 0.42751(14) 0.45540(8) 0.0600(7) Uani d . . . 1.0 . .
H H75A 0.511211 0.465032 0.447335 0.09 Uiso calc U . R 1.0 . .
H H75B 0.580626 0.447345 0.479862 0.09 Uiso calc U . R 1.0 . .
H H75C 0.530935 0.375651 0.466198 0.09 Uiso calc U . R 1.0 . .
C C76 0.6844(2) 0.34924(13) 0.42353(9) 0.0663(8) Uani d . . . 1.0 . .
H H76A 0.6526 0.299996 0.429065 0.099 Uiso calc U . R 1.0 . .
H H76B 0.707685 0.357853 0.450977 0.099 Uiso calc U . R 1.0 . .
H H76C 0.731178 0.345109 0.39724 0.099 Uiso calc U . R 1.0 . .
C C77 0.56511(16) 0.60827(12) 0.39101(8) 0.0509(6) Uani d . . . 1.0 . .
H H77A 0.538166 0.640769 0.367761 0.061 Uiso calc U . R 1.0 . .
H H77B 0.519539 0.577328 0.411351 0.061 Uiso calc U . R 1.0 . .
C C78 0.59835(18) 0.66444(15) 0.41990(9) 0.0612(7) Uani d . . . 1.0 . .
H H78A 0.627356 0.633854 0.442511 0.092 Uiso calc U . R 1.0 . .
H H78B 0.550671 0.695511 0.435984 0.092 Uiso calc U . R 1.0 . .
H H78C 0.638594 0.700401 0.399925 0.092 Uiso calc U . R 1.0 . .
C C79 0.69181(17) 0.59510(14) 0.32696(8) 0.0563(6) Uani d . . . 1.0 . .
H H79A 0.708868 0.560431 0.301498 0.068 Uiso calc U . R 1.0 . .
H H79B 0.660245 0.641584 0.314829 0.068 Uiso calc U . R 1.0 . .
C C80 0.77197(19) 0.6248(2) 0.33874(11) 0.0776(9) Uani d . . . 1.0 . .
H H80A 0.757931 0.650544 0.367567 0.116 Uiso calc U . R 1.0 . .
H H80B 0.798244 0.663167 0.313905 0.116 Uiso calc U . R 1.0 . .
H H80C 0.811877 0.579936 0.342416 0.116 Uiso calc U . R 1.0 . .
C C81 0.60450(17) 0.33791(11) 0.34931(7) 0.0473(6) Uani d . . . 1.0 . .
C C82 0.54901(18) 0.27366(11) 0.36547(8) 0.0523(7) Uani d . . . 1.0 . .
C C83 0.5689(2) 0.20013(13) 0.34736(10) 0.0640(8) Uani d . . . 1.0 . .
H H83 0.533605 0.156447 0.359141 0.077 Uiso calc U . R 1.0 . .
C C84 0.6373(2) 0.18940(14) 0.31344(11) 0.0709(9) Uani d . . . 1.0 . .
H H84 0.648901 0.139046 0.301501 0.085 Uiso calc U . R 1.0 . .
C C85 0.6902(2) 0.25247(15) 0.29632(10) 0.0662(8) Uani d . . . 1.0 . .
H H85 0.737029 0.245256 0.272014 0.079 Uiso calc U . R 1.0 . .
C C86 0.67551(18) 0.32676(13) 0.31440(8) 0.0536(6) Uani d . . . 1.0 . .
C C87 0.74014(17) 0.39084(15) 0.29679(9) 0.0572(6) Uani d . . . 1.0 . .
H H87 0.726009 0.435352 0.317115 0.069 Uiso calc U . R 1.0 . .
C C88 0.7346(2) 0.42458(18) 0.24769(9) 0.0683(7) Uani d . . . 1.0 . .
H H88A 0.74108 0.3812 0.227483 0.102 Uiso calc U . R 1.0 . .
H H88B 0.780077 0.462501 0.236641 0.102 Uiso calc U . R 1.0 . .
H H88C 0.679136 0.451672 0.247499 0.102 Uiso calc U . R 1.0 . .
C C89 0.8320(2) 0.3632(2) 0.29869(13) 0.0896(10) Uani d . . . 1.0 . .
H H89A 0.835358 0.33953 0.329773 0.134 Uiso calc U . R 1.0 . .
H H89B 0.869311 0.408844 0.291048 0.134 Uiso calc U . R 1.0 . .
H H89C 0.850089 0.323668 0.276464 0.134 Uiso calc U . R 1.0 . .
C C90 0.46846(18) 0.28269(12) 0.40051(8) 0.0543(7) Uani d . . . 1.0 . .
H H90 0.465074 0.33845 0.409498 0.065 Uiso calc U . R 1.0 . .
C C91 0.3911(2) 0.27080(13) 0.37886(9) 0.0623(7) Uani d . . . 1.0 . .
H H91A 0.394245 0.305675 0.350302 0.093 Uiso calc U . R 1.0 . .
H H91B 0.339029 0.283762 0.400374 0.093 Uiso calc U . R 1.0 . .
H H91C 0.39023 0.215319 0.371958 0.093 Uiso calc U . R 1.0 . .
C C92 0.4667(2) 0.22680(15) 0.44445(10) 0.0711(9) Uani d . . . 1.0 . .
H H92A 0.46698 0.171572 0.436913 0.107 Uiso calc U . R 1.0 . .
H H92B 0.415096 0.238003 0.466717 0.107 Uiso calc U . R 1.0 . .
H H92C 0.517046 0.235081 0.457802 0.107 Uiso calc U . R 1.0 . .
C C93 0.24732(13) 0.55746(11) 0.31911(6) 0.0325(4) Uani d . . . 1.0 . .
C C94 0.18795(13) 0.50377(11) 0.33969(6) 0.0339(4) Uani d . . . 1.0 . .
C C95 0.16746(14) 0.42609(11) 0.32126(6) 0.0373(4) Uani d . . D 1.0 . .
C C97 0.05655(14) 0.45838(12) 0.38836(6) 0.0409(5) Uani d . . D 1.0 . .
C C100 0.13363(15) 0.44529(12) 0.27611(7) 0.0443(5) Uani d . . . 1.0 . .
H H10C 0.100887 0.496324 0.278306 0.053 Uiso calc U . R 1.0 . .
H H10D 0.1833 0.453887 0.250897 0.053 Uiso calc U . R 1.0 . .
C C101 0.07710(18) 0.38446(15) 0.26187(9) 0.0581(6) Uani d . . . 1.0 . .
H H10E 0.059463 0.404568 0.232875 0.087 Uiso calc U . R 1.0 . .
H H10F 0.026551 0.37587 0.285942 0.087 Uiso calc U . R 1.0 . .
H H10G 0.109206 0.334108 0.257713 0.087 Uiso calc U . R 1.0 . .
C C102 0.24491(17) 0.36730(13) 0.31363(9) 0.0542(6) Uani d . . . 1.0 . .
H H10H 0.285033 0.387921 0.285889 0.065 Uiso calc U . R 1.0 . .
H H10I 0.27449 0.367017 0.340193 0.065 Uiso calc U . R 1.0 . .
C C103 0.2258(2) 0.28092(14) 0.30767(11) 0.0687(8) Uani d . . . 1.0 . .
H H10J 0.215645 0.277203 0.276353 0.103 Uiso calc U . R 1.0 . .
H H10K 0.175126 0.264247 0.329976 0.103 Uiso calc U . R 1.0 . .
H H10L 0.27458 0.246281 0.312899 0.103 Uiso calc U . R 1.0 . .
C C104 0.13580(14) 0.56552(12) 0.41445(6) 0.0379(4) Uani d . . . 1.0 . .
C C105 0.08625(14) 0.63403(12) 0.42475(6) 0.0403(5) Uani d . . . 1.0 . .
C C106 0.09531(15) 0.67349(13) 0.46285(7) 0.0453(5) Uani d . . . 1.0 . .
H H106 0.061139 0.71968 0.469946 0.054 Uiso calc U . R 1.0 . .
C C107 0.15324(16) 0.64620(13) 0.49027(7) 0.0473(5) Uani d . . . 1.0 . .
H H107 0.158275 0.672983 0.516379 0.057 Uiso calc U . R 1.0 . .
C C108 0.20370(15) 0.58009(13) 0.47970(7) 0.0438(5) Uani d . . . 1.0 . .
H H108 0.243956 0.562095 0.498561 0.053 Uiso calc U . R 1.0 . .
C C109 0.19724(14) 0.53873(12) 0.44191(6) 0.0394(5) Uani d . . . 1.0 . .
C C110 0.25839(14) 0.46872(12) 0.43162(6) 0.0413(5) Uani d . . . 1.0 . .
H H110 0.237775 0.438793 0.408453 0.05 Uiso calc U . R 1.0 . .
C C111 0.34692(15) 0.49961(13) 0.40996(7) 0.0460(5) Uani d . . . 1.0 . .
H H11D 0.342252 0.537759 0.383488 0.069 Uiso calc U . R 1.0 . .
H H11E 0.38474 0.454998 0.399728 0.069 Uiso calc U . R 1.0 . .
H H11F 0.370327 0.525801 0.43283 0.069 Uiso calc U . R 1.0 . .
C C112 0.26421(17) 0.41069(14) 0.47418(7) 0.0523(6) Uani d . . . 1.0 . .
H H11G 0.289027 0.437442 0.496324 0.078 Uiso calc U . R 1.0 . .
H H11H 0.300281 0.364521 0.464781 0.078 Uiso calc U . R 1.0 . .
H H11I 0.207041 0.393155 0.488557 0.078 Uiso calc U . R 1.0 . .
C C113 0.02164(15) 0.66810(13) 0.39567(7) 0.0455(5) Uani d . . . 1.0 . .
H H113 0.017744 0.628934 0.372921 0.055 Uiso calc U . R 1.0 . .
C C114 -0.06714(18) 0.6781(2) 0.42422(9) 0.0741(8) Uani d . . . 1.0 . .
H H11J -0.08502 0.627088 0.440965 0.111 Uiso calc U . R 1.0 . .
H H11K -0.107303 0.695883 0.403822 0.111 Uiso calc U . R 1.0 . .
H H11L -0.066259 0.717608 0.446261 0.111 Uiso calc U . R 1.0 . .
C C115 0.05205(17) 0.74576(14) 0.36809(8) 0.0546(6) Uani d . . . 1.0 . .
H H11M 0.068224 0.781904 0.388806 0.082 Uiso calc U . R 1.0 . .
H H11N 0.005998 0.770527 0.353493 0.082 Uiso calc U . R 1.0 . .
H H11O 0.101415 0.73462 0.344312 0.082 Uiso calc U . R 1.0 . .
C C116 0.49050(13) 0.48338(10) 0.17930(6) 0.0316(4) Uani d . . . 1.0 . .
C C117 0.48002(12) 0.43787(10) 0.14571(6) 0.0309(4) Uani d . . . 1.0 . .
C C118 0.39923(13) 0.43408(12) 0.12491(7) 0.0383(4) Uani d . . . 1.0 . .
C C119 0.42542(13) 0.36919(12) 0.09107(6) 0.0375(4) Uani d . . . 1.0 . .
H H11P 0.403991 0.31709 0.105571 0.045 Uiso calc U . R 1.0 . .
H H11Q 0.400969 0.382352 0.062852 0.045 Uiso calc U . R 1.0 . .
C C120 0.52258(13) 0.36570(11) 0.07898(6) 0.0335(4) Uani d . . . 1.0 . .
C C121 0.55510(15) 0.28239(12) 0.06731(7) 0.0424(5) Uani d . . . 1.0 . .
H H12A 0.617417 0.279793 0.063238 0.064 Uiso calc U . R 1.0 . .
H H12B 0.537558 0.270462 0.03876 0.064 Uiso calc U . R 1.0 . .
H H12C 0.531171 0.243456 0.092455 0.064 Uiso calc U . R 1.0 . .
C C122 0.55687(14) 0.42410(12) 0.03736(6) 0.0404(4) Uani d . . . 1.0 . .
H H12D 0.54488 0.478746 0.045662 0.061 Uiso calc U . R 1.0 . .
H H12E 0.529018 0.41535 0.011506 0.061 Uiso calc U . R 1.0 . .
H H12F 0.618536 0.4154 0.028396 0.061 Uiso calc U . R 1.0 . .
C C123 0.37900(14) 0.51440(12) 0.09890(7) 0.0410(5) Uani d . . . 1.0 . .
H H12G 0.368995 0.555469 0.121155 0.049 Uiso calc U . R 1.0 . .
H H12H 0.429815 0.529551 0.075594 0.049 Uiso calc U . R 1.0 . .
C C124 0.30223(15) 0.51548(15) 0.07466(8) 0.0530(6) Uani d . . . 1.0 . .
H H12I 0.313653 0.479153 0.050212 0.08 Uiso calc U . R 1.0 . .
H H12J 0.292161 0.569454 0.061223 0.08 Uiso calc U . R 1.0 . .
H H12K 0.251731 0.498518 0.097039 0.08 Uiso calc U . R 1.0 . .
C C125 0.31972(15) 0.41208(15) 0.16313(8) 0.0521(6) Uani d . . . 1.0 . .
H H12L 0.34056 0.393329 0.191832 0.063 Uiso calc U . R 1.0 . .
H H12M 0.285264 0.461369 0.169166 0.063 Uiso calc U . R 1.0 . .
C C126 0.26083(19) 0.3496(2) 0.15354(10) 0.0752(9) Uani d . . . 1.0 . .
H H12N 0.247083 0.36222 0.122744 0.113 Uiso calc U . R 1.0 . .
H H12O 0.208232 0.349406 0.176587 0.113 Uiso calc U . R 1.0 . .
H H12P 0.289312 0.297179 0.155107 0.113 Uiso calc U . R 1.0 . .
C C127 0.60291(16) 0.33701(11) 0.14401(7) 0.0432(5) Uani d . . . 1.0 . .
C C128 0.57119(19) 0.27526(11) 0.17735(7) 0.0527(6) Uani d . . . 1.0 . .
C C129 0.6304(3) 0.22084(14) 0.19372(10) 0.0728(9) Uani d . . . 1.0 . .
H H129 0.610385 0.179177 0.216394 0.087 Uiso calc U . R 1.0 . .
C C130 0.7162(3) 0.22670(16) 0.17765(12) 0.0843(11) Uani d . . . 1.0 . .
H H130 0.754734 0.188113 0.188347 0.101 Uiso calc U . R 1.0 . .
C C131 0.7466(2) 0.28798(15) 0.14623(11) 0.0709(8) Uani d . . . 1.0 . .
H H131 0.806311 0.292018 0.135693 0.085 Uiso calc U . R 1.0 . .
C C132 0.69098(16) 0.34469(13) 0.12946(8) 0.0511(6) Uani d . . . 1.0 . .
C C133 0.72806(15) 0.41328(14) 0.09650(9) 0.0534(6) Uani d . . . 1.0 . .
H H133 0.679285 0.445722 0.087068 0.064 Uiso calc U . R 1.0 . .
C C134 0.7764(2) 0.46656(16) 0.12147(12) 0.0748(9) Uani d . . . 1.0 . .
H H13A 0.737655 0.485522 0.148177 0.112 Uiso calc U . R 1.0 . .
H H13B 0.798284 0.512112 0.10037 0.112 Uiso calc U . R 1.0 . .
H H13C 0.823986 0.436095 0.131828 0.112 Uiso calc U . R 1.0 . .
C C135 0.78493(18) 0.38741(18) 0.05240(12) 0.0742(8) Uani d . . . 1.0 . .
H H13D 0.834161 0.356301 0.060414 0.111 Uiso calc U . R 1.0 . .
H H13E 0.804679 0.434543 0.032075 0.111 Uiso calc U . R 1.0 . .
H H13F 0.752248 0.354864 0.036569 0.111 Uiso calc U . R 1.0 . .
C C136 0.4780(2) 0.26346(12) 0.19453(7) 0.0565(7) Uani d . . . 1.0 . .
H H136 0.446447 0.301339 0.175252 0.068 Uiso calc U . R 1.0 . .
C C137 0.4513(2) 0.28391(15) 0.24460(8) 0.0727(9) Uani d . . . 1.0 . .
H H13G 0.490478 0.257124 0.263302 0.109 Uiso calc U . R 1.0 . .
H H13I 0.393247 0.266161 0.256667 0.109 Uiso calc U . R 1.0 . .
H H13H 0.453134 0.34151 0.245809 0.109 Uiso calc U . R 1.0 . .
C C138 0.4492(3) 0.17927(14) 0.19009(9) 0.0808(10) Uani d . . . 1.0 . .
H H13J 0.465928 0.166375 0.158059 0.121 Uiso calc U . R 1.0 . .
H H13K 0.387093 0.177073 0.19923 0.121 Uiso calc U . R 1.0 . .
H H13L 0.47616 0.140796 0.210153 0.121 Uiso calc U . R 1.0 . .
Li Li1 0.4281(2) 0.8255(2) 0.13865(13) 0.0448(8) Uani d . . . 1.0 . .
Li Li4 0.3214(2) 0.57266(18) 0.21952(11) 0.0376(7) Uani d . . . 1.0 . .
Li Li6 0.5156(3) 0.68050(19) 0.27698(12) 0.0432(8) Uani d . . . 1.0 . .
Li Li8 0.2690(4) 0.8494(2) 0.24640(17) 0.0726(14) Uani d . . . 1.0 . .
Li Li9 0.2313(3) 0.7242(2) 0.35459(13) 0.0493(9) Uani d . . . 1.0 . .
Li Li11 0.5547(3) 0.4064(2) 0.25091(16) 0.0659(13) Uani d . . . 1.0 . .
C C96 0.10469(16) 0.38895(14) 0.36312(8) 0.0396(6) Uani d . P D 0.869(4) C 1
H H96A 0.13611 0.355478 0.384019 0.048 Uiso calc U P R 0.869(4) C 1
H H96B 0.063992 0.355359 0.352735 0.048 Uiso calc U P R 0.869(4) C 1
C C98 -0.02474(17) 0.48177(17) 0.37000(10) 0.0516(8) Uani d . P D 0.869(4) C 1
H H98A -0.010284 0.500767 0.337323 0.077 Uiso calc U P R 0.869(4) C 1
H H98B -0.055368 0.52411 0.387326 0.077 Uiso calc U P R 0.869(4) C 1
H H98C -0.060939 0.435504 0.373507 0.077 Uiso calc U P R 0.869(4) C 1
C C99 0.0333(2) 0.4334(2) 0.43980(9) 0.0573(9) Uani d . P D 0.869(4) C 1
H H99A -0.00629 0.389412 0.444768 0.086 Uiso calc U P R 0.869(4) C 1
H H99B 0.006118 0.478466 0.455937 0.086 Uiso calc U P R 0.869(4) C 1
H H99C 0.084974 0.41614 0.45175 0.086 Uiso calc U P R 0.869(4) C 1
Li Li2 0.4347(4) 0.7747(4) 0.21911(18) 0.0416(12) Uani d . P . 0.737(6) D 1
Li Li3 0.4508(3) 0.6523(2) 0.18031(15) 0.0358(11) Uani d . P . 0.737(6) D 1
Li Li5 0.3179(5) 0.6867(4) 0.2787(2) 0.0362(15) Uani d . P . 0.737(6) D 1
Li Li7 0.5823(3) 0.5724(2) 0.22352(15) 0.0374(12) Uani d . P . 0.737(6) D 1
Li Li10 0.4357(3) 0.5286(2) 0.26030(14) 0.0347(11) Uani d . P . 0.737(6) D 1
Li Li12 0.3569(3) 0.4618(3) 0.32717(16) 0.0422(12) Uani d . P . 0.737(6) D 1
C C96A 0.0649(9) 0.4241(10) 0.3435(5) 0.046(5) Uani d . P D 0.131(4) C 2
H H96C 0.031302 0.456123 0.323062 0.056 Uiso calc U P R 0.131(4) C 2
H H96D 0.044772 0.368872 0.347881 0.056 Uiso calc U P R 0.131(4) C 2
C C98A -0.0385(8) 0.4887(9) 0.4063(6) 0.042(4) Uani d . P D 0.131(4) C 2
H H98D -0.05696 0.526522 0.382711 0.063 Uiso calc U P R 0.131(4) C 2
H H98E -0.04076 0.514842 0.43463 0.063 Uiso calc U P R 0.131(4) C 2
H H98F -0.076283 0.443331 0.412526 0.063 Uiso calc U P R 0.131(4) C 2
C C99A 0.0718(16) 0.3975(12) 0.4292(6) 0.0573(9) Uani d . P D 0.131(4) C 2
H H99D 0.02756 0.357659 0.434912 0.086 Uiso calc U P R 0.131(4) C 2
H H99E 0.069574 0.425487 0.456889 0.086 Uiso calc U P R 0.131(4) C 2
H H99F 0.127883 0.371287 0.421315 0.086 Uiso calc U P R 0.131(4) C 2
Li Li2A 0.4220(12) 0.7331(11) 0.2157(6) 0.050(4) Uani d . P . 0.263(6) D 2
Li Li3A 0.5158(10) 0.5634(8) 0.2359(5) 0.041(3) Uani d . P . 0.263(6) D 2
Li Li5A 0.2766(18) 0.6851(14) 0.2781(8) 0.056(6) Uani d . P . 0.263(6) D 2
Li Li7A 0.6142(9) 0.5931(8) 0.1665(5) 0.044(3) Uani d . P . 0.263(6) D 2
Li Li13 0.3981(10) 0.4701(8) 0.2738(4) 0.043(3) Uani d . P . 0.263(6) D 2
Li Li14 0.3893(9) 0.6169(8) 0.3138(4) 0.041(3) Uani d . P . 0.263(6) D 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.365(2) ?
O1 Li8 . 1.882(5) ?
O1 Li2 . 1.913(5) ?
O1 Li1 . 1.918(4) ?
O1 Li2A . 2.059(16) ?
O2 C1 . 1.360(2) ?
O2 Li2A . 1.81(2) ?
O2 Li4 . 1.899(3) ?
O2 Li5 . 2.006(7) ?
O2 Li5A . 2.01(2) ?
O2 Li3 . 2.103(5) ?
O2 Li2 . 2.420(7) ?
O3 C24 . 1.344(2) ?
O3 Li1 . 1.785(4) ?
O3 Li2 . 1.909(6) ?
O3 Li2A . 1.934(19) ?
O3 Li3 . 2.049(4) ?
O4 C24 . 1.367(2) ?
O4 Li7 . 1.783(4) ?
O4 Li6 . 1.939(4) ?
O4 Li3A . 2.051(13) ?
O4 Li7A . 2.079(14) ?
O4 Li3 . 2.147(4) ?
O4 Li2A . 2.319(18) ?
O4 Li2 . 2.517(6) ?
O5 C47 . 1.357(3) ?
O5 Li6 . 1.858(4) ?
O5 Li2 . 1.882(5) ?
O5 Li5 . 1.966(7) ?
O5 Li2A . 2.020(18) ?
O5 Li14 . 2.325(13) ?
O5 Li5A . 2.57(2) ?
O6 C47 . 1.361(2) ?
O6 Li8 . 1.897(5) ?
O6 Li9 . 1.910(4) ?
O6 Li5 . 2.025(8) ?
O6 Li5A . 2.05(2) ?
O7 C70 . 1.347(2) ?
O7 Li3A . 1.678(13) ?
O7 Li6 . 1.837(3) ?
O7 Li10 . 1.992(4) ?
O7 Li7 . 2.056(5) ?
O7 Li14 . 2.221(14) ?
O8 C70 . 1.357(2) ?
O8 Li13 . 1.706(14) ?
O8 Li11 . 1.910(5) ?
O8 Li10 . 1.981(4) ?
O8 Li12 . 1.988(6) ?
O8 Li3A . 2.664(13) ?
O9 C93 . 1.323(2) ?
O9 Li5A . 1.76(2) ?
O9 Li9 . 1.782(4) ?
O9 Li5 . 1.931(7) ?
O9 Li14 . 2.172(14) ?
O10 C93 . 1.378(2) ?
O10 Li13 . 1.761(15) ?
O10 Li4 . 1.917(3) ?
O10 Li12 . 1.953(4) ?
O10 Li10 . 1.973(5) ?
O10 Li14 . 2.196(13) ?
O10 Li5 . 2.495(7) ?
O10 Li5A . 2.51(2) ?
O11 C116 . 1.335(2) ?
O11 Li7 . 1.850(5) ?
O11 Li3A . 1.888(14) ?
O11 Li11 . 1.899(5) ?
O11 Li7A . 2.179(13) ?
O11 Li10 . 2.591(5) ?
O12 C116 . 1.369(2) ?
O12 Li4 . 1.818(4) ?
O12 Li10 . 1.862(4) ?
O12 Li3 . 2.025(4) ?
O12 Li3A . 2.039(13) ?
O12 Li13 . 2.385(12) ?
N1 C12 . 1.445(3) ?
N1 C2 . 1.452(2) ?
N1 C5 . 1.489(3) ?
N2 C35 . 1.428(2) ?
N2 C25 . 1.450(2) ?
N2 C28 . 1.483(3) ?
N3 C58 . 1.436(3) ?
N3 C48 . 1.449(3) ?
N3 C51 . 1.500(2) ?
N4 C81 . 1.428(3) ?
N4 C71 . 1.447(2) ?
N4 C74 . 1.495(2) ?
N5 C104 . 1.433(2) ?
N5 C94 . 1.452(3) ?
N5 C97 . 1.498(2) ?
N6 C127 . 1.431(2) ?
N6 C117 . 1.443(2) ?
N6 C120 . 1.489(2) ?
C1 C2 . 1.343(3) ?
C2 C3 . 1.536(2) ?
C3 C4 . 1.531(3) ?
C3 C10 . 1.553(3) ?
C3 C8 . 1.555(3) ?
C4 C5 . 1.536(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.524(3) ?
C5 C7 . 1.536(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C9 . 1.519(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.517(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.412(3) ?
C12 C13 . 1.413(3) ?
C13 C14 . 1.401(4) ?
C13 C21 . 1.519(4) ?
C14 C15 . 1.376(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.383(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.405(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.516(3) ?
C18 C20 . 1.525(4) ?
C18 C19 . 1.538(3) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C23 . 1.528(3) ?
C21 C22 . 1.533(3) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.341(3) ?
C25 C26 . 1.529(3) ?
C26 C27 . 1.544(3) ?
C26 C31 . 1.546(3) ?
C26 C33 . 1.553(3) ?
C27 C28 . 1.537(3) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C30 . 1.523(3) ?
C28 C29 . 1.541(3) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.516(3) ?
C31 Li7A . 2.574(13) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.528(3) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C40 . 1.409(3) ?
C35 C36 . 1.413(3) ?
C36 C37 . 1.388(3) ?
C36 C44 . 1.526(3) ?
C37 C38 . 1.384(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.377(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.399(3) ?
C39 H39 . 0.95 ?
C40 C41 . 1.515(3) ?
C41 C42 . 1.527(3) ?
C41 C43 . 1.543(3) ?
C41 H41 . 1.0 ?
C42 Li1 . 2.788(4) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.527(4) ?
C44 C46 . 1.532(3) ?
C44 H44 . 1.0 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 Li7A . 2.629(14) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C48 . 1.351(3) ?
C48 C49 . 1.536(3) ?
C49 C50 . 1.539(3) ?
C49 C54 . 1.554(3) ?
C49 C56 . 1.559(3) ?
C50 C51 . 1.530(3) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.525(3) ?
C51 C53 . 1.537(3) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.521(3) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 C57 . 1.531(3) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.407(3) ?
C58 C63 . 1.414(3) ?
C59 C60 . 1.399(4) ?
C59 C67 . 1.515(3) ?
C60 C61 . 1.374(4) ?
C60 H60 . 0.95 ?
C61 C62 . 1.374(4) ?
C61 H61 . 0.95 ?
C62 C63 . 1.401(4) ?
C62 H62 . 0.95 ?
C63 C64 . 1.515(3) ?
C64 C65 . 1.531(3) ?
C64 C66 . 1.534(3) ?
C64 H64 . 1.0 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C69 . 1.537(4) ?
C67 C68 . 1.540(3) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C71 . 1.348(2) ?
C71 C72 . 1.540(2) ?
C72 C77 . 1.547(3) ?
C72 C73 . 1.549(2) ?
C72 C79 . 1.551(3) ?
C73 C74 . 1.542(3) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.524(4) ?
C74 C76 . 1.526(3) ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 C78 . 1.511(3) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 C80 . 1.507(3) ?
C79 H79A . 0.99 ?
C79 H79B . 0.99 ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 C86 . 1.406(4) ?
C81 C82 . 1.424(3) ?
C82 C83 . 1.401(3) ?
C82 C90 . 1.509(4) ?
C83 C84 . 1.360(4) ?
C83 H83 . 0.95 ?
C84 C85 . 1.389(4) ?
C84 H84 . 0.95 ?
C85 C86 . 1.405(3) ?
C85 H85 . 0.95 ?
C86 C87 . 1.519(4) ?
C87 C89 . 1.529(4) ?
C87 C88 . 1.530(3) ?
C87 H87 . 1.0 ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 H89A . 0.98 ?
C89 H89B . 0.98 ?
C89 H89C . 0.98 ?
C90 C91 . 1.523(3) ?
C90 C92 . 1.533(3) ?
C90 H90 . 1.0 ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
C92 H92A . 0.98 ?
C92 H92B . 0.98 ?
C92 H92C . 0.98 ?
C93 C94 . 1.362(3) ?
C94 C95 . 1.539(2) ?
C95 C100 . 1.536(2) ?
C95 C96 . 1.546(3) ?
C95 C102 . 1.549(3) ?
C95 C96A . 1.650(14) ?
C97 C96A . 1.483(13) ?
C97 C98 . 1.521(3) ?
C97 C99 . 1.525(3) ?
C97 C96 . 1.549(3) ?
C97 C99A . 1.561(13) ?
C97 C98A . 1.592(12) ?
C100 C101 . 1.535(3) ?
C100 H10C . 0.99 ?
C100 H10D . 0.99 ?
C101 H10E . 0.98 ?
C101 H10F . 0.98 ?
C101 H10G . 0.98 ?
C102 C103 . 1.538(3) ?
C102 H10H . 0.99 ?
C102 H10I . 0.99 ?
C103 H10J . 0.98 ?
C103 H10K . 0.98 ?
C103 H10L . 0.98 ?
C104 C105 . 1.399(3) ?
C104 C109 . 1.421(3) ?
C105 C106 . 1.397(3) ?
C105 C113 . 1.525(3) ?
C106 C107 . 1.378(3) ?
C106 H106 . 0.95 ?
C107 C108 . 1.374(3) ?
C107 H107 . 0.95 ?
C108 C109 . 1.397(3) ?
C108 H108 . 0.95 ?
C109 C110 . 1.518(3) ?
C110 C111 . 1.534(3) ?
C110 C112 . 1.539(3) ?
C110 H110 . 1.0 ?
C111 H11D . 0.98 ?
C111 H11E . 0.98 ?
C111 H11F . 0.98 ?
C112 H11G . 0.98 ?
C112 H11H . 0.98 ?
C112 H11I . 0.98 ?
C113 C114 . 1.523(4) ?
C113 C115 . 1.529(3) ?
C113 H113 . 1.0 ?
C114 H11J . 0.98 ?
C114 H11K . 0.98 ?
C114 H11L . 0.98 ?
C115 H11M . 0.98 ?
C115 H11N . 0.98 ?
C115 H11O . 0.98 ?
C116 C117 . 1.352(2) ?
C117 C118 . 1.536(3) ?
C118 C119 . 1.548(3) ?
C118 C123 . 1.550(3) ?
C118 C125 . 1.571(3) ?
C119 C120 . 1.527(3) ?
C119 H11P . 0.99 ?
C119 H11Q . 0.99 ?
C120 C121 . 1.528(3) ?
C120 C122 . 1.539(3) ?
C121 H12A . 0.98 ?
C121 H12B . 0.98 ?
C121 H12C . 0.98 ?
C122 H12D . 0.98 ?
C122 H12E . 0.98 ?
C122 H12F . 0.98 ?
C123 C124 . 1.530(3) ?
C123 H12G . 0.99 ?
C123 H12H . 0.99 ?
C124 H12I . 0.98 ?
C124 H12J . 0.98 ?
C124 H12K . 0.98 ?
C125 C126 . 1.525(3) ?
C125 H12L . 0.99 ?
C125 H12M . 0.99 ?
C126 H12N . 0.98 ?
C126 H12O . 0.98 ?
C126 H12P . 0.98 ?
C127 C132 . 1.401(3) ?
C127 C128 . 1.412(3) ?
C128 C129 . 1.409(4) ?
C128 C136 . 1.498(4) ?
C129 C130 . 1.371(5) ?
C129 H129 . 0.95 ?
C130 C131 . 1.369(5) ?
C130 H130 . 0.95 ?
C131 C132 . 1.399(3) ?
C131 H131 . 0.95 ?
C132 C133 . 1.512(4) ?
C133 C134 . 1.534(3) ?
C133 C135 . 1.536(4) ?
C133 H133 . 1.0 ?
C134 H13A . 0.98 ?
C134 H13B . 0.98 ?
C134 H13C . 0.98 ?
C135 H13D . 0.98 ?
C135 H13E . 0.98 ?
C135 H13F . 0.98 ?
C136 C137 . 1.534(3) ?
C136 C138 . 1.540(3) ?
C136 H136 . 1.0 ?
C137 H13G . 0.98 ?
C137 H13I . 0.98 ?
C137 H13H . 0.98 ?
C138 H13J . 0.98 ?
C138 H13K . 0.98 ?
C138 H13L . 0.98 ?
Li1 Li2 . 2.477(6) ?
Li1 Li2A . 2.632(16) ?
Li1 Li3 . 3.102(5) ?
Li4 Li10 . 2.424(5) ?
Li4 Li3 . 2.550(5) ?
Li4 Li13 . 2.668(13) ?
Li4 Li5A . 2.68(2) ?
Li4 Li5 . 2.717(8) ?
Li4 Li2A . 3.20(2) ?
Li4 Li3A . 3.225(15) ?
Li4 Li14 . 3.336(13) ?
Li6 Li14 . 2.362(14) ?
Li6 Li3A . 2.419(14) ?
Li6 Li7 . 2.595(6) ?
Li6 Li2A . 2.629(16) ?
Li6 Li2 . 2.698(6) ?
Li6 Li10 . 3.039(5) ?
Li6 Li5 . 3.146(8) ?
Li6 Li3 . 3.303(5) ?
Li8 Li5A . 2.85(2) ?
Li8 Li2 . 2.891(8) ?
Li8 Li5 . 2.946(8) ?
Li8 Li2A . 3.124(19) ?
Li9 Li5A . 2.40(2) ?
Li9 Li5 . 2.534(8) ?
Li9 Li14 . 3.161(15) ?
Li11 Li13 . 2.674(16) ?
Li11 Li3A . 2.715(14) ?
Li11 Li10 . 2.743(6) ?
Li11 Li7 . 2.880(6) ?
C96 H96A . 0.99 ?
C96 H96B . 0.99 ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 H99A . 0.98 ?
C99 H99B . 0.98 ?
C99 H99C . 0.98 ?
Li2 Li3 . 2.442(8) ?
Li2 Li5 . 2.711(9) ?
Li3 Li7 . 2.881(6) ?
Li3 Li10 . 2.994(6) ?
Li3 Li5 . 3.356(9) ?
Li7 Li10 . 2.507(7) ?
Li10 Li12 . 2.361(6) ?
C96A H96C . 0.99 ?
C96A H96D . 0.99 ?
C98A H98D . 0.98 ?
C98A H98E . 0.98 ?
C98A H98F . 0.98 ?
C99A H99D . 0.98 ?
C99A H99E . 0.98 ?
C99A H99F . 0.98 ?
Li2A Li5A . 2.79(3) ?
Li3A Li7A . 2.37(2) ?
Li3A Li13 . 2.539(19) ?
Li3A Li14 . 2.96(2) ?
Li5A Li14 . 2.45(3) ?
Li13 Li14 . 2.836(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 Li8 . . 87.3(2) ?
C1 O1 Li2 . . 102.4(2) ?
Li8 O1 Li2 . . 99.2(2) ?
C1 O1 Li1 . . 112.97(16) ?
Li8 O1 Li1 . . 159.4(2) ?
Li2 O1 Li1 . . 80.6(2) ?
C1 O1 Li2A . . 81.6(6) ?
Li8 O1 Li2A . . 104.7(5) ?
Li1 O1 Li2A . . 82.8(5) ?
C1 O2 Li2A . . 92.0(5) ?
C1 O2 Li4 . . 148.21(15) ?
Li2A O2 Li4 . . 119.2(6) ?
C1 O2 Li5 . . 106.8(2) ?
Li4 O2 Li5 . . 88.1(2) ?
C1 O2 Li5A . . 98.7(8) ?
Li2A O2 Li5A . . 93.6(9) ?
Li4 O2 Li5A . . 86.3(7) ?
C1 O2 Li3 . . 119.70(16) ?
Li4 O2 Li3 . . 78.98(16) ?
Li5 O2 Li3 . . 109.5(3) ?
C1 O2 Li2 . . 80.66(16) ?
Li4 O2 Li2 . . 130.92(18) ?
Li5 O2 Li2 . . 74.9(2) ?
Li3 O2 Li2 . . 64.90(19) ?
C24 O3 Li1 . . 162.12(16) ?
C24 O3 Li2 . . 98.04(19) ?
Li1 O3 Li2 . . 84.2(2) ?
C24 O3 Li2A . . 98.9(5) ?
Li1 O3 Li2A . . 90.0(5) ?
C24 O3 Li3 . . 89.88(15) ?
Li1 O3 Li3 . . 107.82(17) ?
Li2 O3 Li3 . . 76.1(3) ?
C24 O4 Li7 . . 138.1(2) ?
C24 O4 Li6 . . 131.89(15) ?
Li7 O4 Li6 . . 88.29(19) ?
C24 O4 Li3A . . 150.4(4) ?
Li6 O4 Li3A . . 74.6(4) ?
C24 O4 Li7A . . 88.0(4) ?
Li6 O4 Li7A . . 139.1(4) ?
Li3A O4 Li7A . . 70.1(6) ?
C24 O4 Li3 . . 85.22(14) ?
Li7 O4 Li3 . . 93.82(19) ?
Li6 O4 Li3 . . 107.73(18) ?
C24 O4 Li2A . . 81.8(5) ?
Li6 O4 Li2A . . 75.7(4) ?
Li3A O4 Li2A . . 95.3(7) ?
Li7A O4 Li2A . . 126.9(6) ?
C24 O4 Li2 . . 72.80(17) ?
Li7 O4 Li2 . . 142.1(3) ?
Li6 O4 Li2 . . 73.23(17) ?
Li3 O4 Li2 . . 62.6(2) ?
C47 O5 Li6 . . 153.99(16) ?
C47 O5 Li2 . . 104.3(2) ?
Li6 O5 Li2 . . 92.3(2) ?
C47 O5 Li5 . . 89.7(3) ?
Li6 O5 Li5 . . 110.7(3) ?
Li2 O5 Li5 . . 89.5(3) ?
C47 O5 Li2A . . 117.2(5) ?
Li6 O5 Li2A . . 85.3(5) ?
C47 O5 Li14 . . 117.1(4) ?
Li6 O5 Li14 . . 67.7(4) ?
Li2A O5 Li14 . . 99.6(6) ?
C47 O5 Li5A . . 82.9(6) ?
Li6 O5 Li5A . . 117.8(6) ?
Li2A O5 Li5A . . 73.7(8) ?
Li14 O5 Li5A . . 59.7(7) ?
C47 O6 Li8 . . 99.5(2) ?
C47 O6 Li9 . . 114.07(16) ?
Li8 O6 Li9 . . 146.0(2) ?
C47 O6 Li5 . . 87.1(2) ?
Li8 O6 Li5 . . 97.3(2) ?
Li9 O6 Li5 . . 80.1(2) ?
C47 O6 Li5A . . 105.8(8) ?
Li8 O6 Li5A . . 92.4(7) ?
Li9 O6 Li5A . . 74.3(7) ?
C70 O7 Li3A . . 112.3(5) ?
C70 O7 Li6 . . 160.86(16) ?
Li3A O7 Li6 . . 86.9(5) ?
C70 O7 Li10 . . 89.50(15) ?
Li6 O7 Li10 . . 105.01(17) ?
C70 O7 Li7 . . 112.59(17) ?
Li6 O7 Li7 . . 83.40(17) ?
Li10 O7 Li7 . . 76.54(19) ?
C70 O7 Li14 . . 105.8(4) ?
Li3A O7 Li14 . . 97.6(6) ?
Li6 O7 Li14 . . 70.5(4) ?
C70 O8 Li13 . . 123.1(4) ?
C70 O8 Li11 . . 102.5(2) ?
Li13 O8 Li11 . . 95.2(5) ?
C70 O8 Li10 . . 89.65(15) ?
Li11 O8 Li10 . . 89.63(18) ?
C70 O8 Li12 . . 112.37(18) ?
Li11 O8 Li12 . . 140.5(2) ?
Li10 O8 Li12 . . 73.01(19) ?
C70 O8 Li3A . . 69.0(3) ?
Li13 O8 Li3A . . 66.9(5) ?
Li11 O8 Li3A . . 70.7(3) ?
C93 O9 Li5A . . 101.1(7) ?
C93 O9 Li9 . . 166.42(19) ?
Li5A O9 Li9 . . 85.1(8) ?
C93 O9 Li5 . . 104.0(2) ?
Li9 O9 Li5 . . 85.9(3) ?
C93 O9 Li14 . . 87.5(4) ?
Li5A O9 Li14 . . 76.1(10) ?
Li9 O9 Li14 . . 105.8(4) ?
C93 O10 Li13 . . 138.7(4) ?
C93 O10 Li4 . . 127.33(15) ?
Li13 O10 Li4 . . 92.9(4) ?
C93 O10 Li12 . . 88.49(18) ?
Li4 O10 Li12 . . 143.1(2) ?
C93 O10 Li10 . . 148.28(16) ?
Li4 O10 Li10 . . 77.06(16) ?
Li12 O10 Li10 . . 73.9(2) ?
C93 O10 Li14 . . 85.3(4) ?
Li13 O10 Li14 . . 90.9(6) ?
Li4 O10 Li14 . . 108.3(4) ?
C93 O10 Li5 . . 78.23(19) ?
Li4 O10 Li5 . . 74.76(19) ?
Li12 O10 Li5 . . 127.9(2) ?
Li10 O10 Li5 . . 91.8(2) ?
C93 O10 Li5A . . 69.3(6) ?
Li13 O10 Li5A . . 142.2(8) ?
Li4 O10 Li5A . . 73.1(6) ?
Li14 O10 Li5A . . 62.3(7) ?
C116 O11 Li7 . . 116.65(19) ?
C116 O11 Li3A . . 92.1(4) ?
C116 O11 Li11 . . 113.7(2) ?
Li7 O11 Li11 . . 100.40(18) ?
Li3A O11 Li11 . . 91.6(4) ?
C116 O11 Li7A . . 98.7(4) ?
Li3A O11 Li7A . . 71.0(6) ?
Li11 O11 Li7A . . 143.9(4) ?
C116 O11 Li10 . . 74.32(14) ?
Li7 O11 Li10 . . 66.3(2) ?
Li11 O11 Li10 . . 73.52(18) ?
C116 O12 Li4 . . 157.31(16) ?
C116 O12 Li10 . . 104.56(18) ?
Li4 O12 Li10 . . 82.37(18) ?
C116 O12 Li3 . . 116.06(18) ?
Li4 O12 Li3 . . 82.96(18) ?
Li10 O12 Li3 . . 100.69(18) ?
C116 O12 Li3A . . 84.9(4) ?
Li4 O12 Li3A . . 113.4(4) ?
C116 O12 Li13 . . 97.9(4) ?
Li4 O12 Li13 . . 77.5(4) ?
Li3A O12 Li13 . . 69.5(5) ?
C12 N1 C2 . . 121.83(17) ?
C12 N1 C5 . . 118.41(16) ?
C2 N1 C5 . . 108.79(15) ?
C35 N2 C25 . . 121.24(14) ?
C35 N2 C28 . . 120.52(15) ?
C25 N2 C28 . . 111.77(14) ?
C58 N3 C48 . . 121.42(15) ?
C58 N3 C51 . . 117.39(17) ?
C48 N3 C51 . . 109.48(17) ?
C81 N4 C71 . . 122.83(16) ?
C81 N4 C74 . . 118.55(15) ?
C71 N4 C74 . . 109.53(14) ?
C104 N5 C94 . . 122.03(16) ?
C104 N5 C97 . . 117.98(15) ?
C94 N5 C97 . . 110.77(15) ?
C127 N6 C117 . . 124.11(15) ?
C127 N6 C120 . . 118.29(14) ?
C117 N6 C120 . . 109.66(14) ?
C2 C1 O2 . . 125.16(16) ?
C2 C1 O1 . . 120.63(16) ?
O2 C1 O1 . . 114.20(15) ?
C1 C2 N1 . . 121.20(16) ?
C1 C2 C3 . . 127.66(16) ?
N1 C2 C3 . . 110.58(15) ?
C4 C3 C2 . . 101.26(14) ?
C4 C3 C10 . . 110.01(15) ?
C2 C3 C10 . . 112.84(16) ?
C4 C3 C8 . . 113.74(17) ?
C2 C3 C8 . . 109.29(14) ?
C10 C3 C8 . . 109.55(16) ?
C3 C4 C5 . . 107.69(15) ?
C3 C4 H4A . . 110.2 ?
C5 C4 H4A . . 110.2 ?
C3 C4 H4B . . 110.2 ?
C5 C4 H4B . . 110.2 ?
H4A C4 H4B . . 108.5 ?
N1 C5 C6 . . 113.18(19) ?
N1 C5 C7 . . 110.21(19) ?
C6 C5 C7 . . 109.7(2) ?
N1 C5 C4 . . 103.09(16) ?
C6 C5 C4 . . 110.2(2) ?
C7 C5 C4 . . 110.37(19) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C3 . . 119.03(16) ?
C9 C8 H8A . . 107.6 ?
C3 C8 H8A . . 107.6 ?
C9 C8 H8B . . 107.6 ?
C3 C8 H8B . . 107.6 ?
H8A C8 H8B . . 107.0 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 116.97(19) ?
C11 C10 H10A . . 108.1 ?
C3 C10 H10A . . 108.1 ?
C11 C10 H10B . . 108.1 ?
C3 C10 H10B . . 108.1 ?
H10A C10 H10B . . 107.3 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 119.6(2) ?
C17 C12 N1 . . 123.05(18) ?
C13 C12 N1 . . 117.3(2) ?
C14 C13 C12 . . 119.0(3) ?
C14 C13 C21 . . 118.4(2) ?
C12 C13 C21 . . 122.6(2) ?
C15 C14 C13 . . 121.8(3) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 118.9(2) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
C15 C16 C17 . . 121.8(3) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C16 C17 C12 . . 118.7(2) ?
C16 C17 C18 . . 117.7(2) ?
C12 C17 C18 . . 123.59(18) ?
C17 C18 C20 . . 111.20(19) ?
C17 C18 C19 . . 113.0(2) ?
C20 C18 C19 . . 110.3(2) ?
C17 C18 H18 . . 107.4 ?
C20 C18 H18 . . 107.4 ?
C19 C18 H18 . . 107.4 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C13 C21 C23 . . 109.9(2) ?
C13 C21 C22 . . 113.2(2) ?
C23 C21 C22 . . 110.0(2) ?
C13 C21 H21 . . 107.9 ?
C23 C21 H21 . . 107.9 ?
C22 C21 H21 . . 107.9 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 O3 . . 124.62(16) ?
C25 C24 O4 . . 124.21(16) ?
O3 C24 O4 . . 111.14(16) ?
C24 C25 N2 . . 123.26(16) ?
C24 C25 C26 . . 127.18(16) ?
N2 C25 C26 . . 108.61(15) ?
C25 C26 C27 . . 101.49(15) ?
C25 C26 C31 . . 112.60(15) ?
C27 C26 C31 . . 108.68(19) ?
C25 C26 C33 . . 109.20(18) ?
C27 C26 C33 . . 114.06(16) ?
C31 C26 C33 . . 110.58(17) ?
C28 C27 C26 . . 107.77(18) ?
C28 C27 H27A . . 110.2 ?
C26 C27 H27A . . 110.2 ?
C28 C27 H27B . . 110.2 ?
C26 C27 H27B . . 110.2 ?
H27A C27 H27B . . 108.5 ?
N2 C28 C30 . . 112.83(17) ?
N2 C28 C27 . . 101.60(15) ?
C30 C28 C27 . . 111.1(2) ?
N2 C28 C29 . . 112.16(19) ?
C30 C28 C29 . . 108.76(19) ?
C27 C28 C29 . . 110.28(17) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C26 . . 116.89(17) ?
C32 C31 Li7A . . 142.3(3) ?
C26 C31 Li7A . . 100.6(3) ?
C32 C31 H31A . . 108.1 ?
C26 C31 H31A . . 108.1 ?
Li7A C31 H31A . . 60.3 ?
C32 C31 H31B . . 108.1 ?
C26 C31 H31B . . 108.1 ?
Li7A C31 H31B . . 52.5 ?
H31A C31 H31B . . 107.3 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 C26 . . 118.0(2) ?
C34 C33 H33A . . 107.8 ?
C26 C33 H33A . . 107.8 ?
C34 C33 H33B . . 107.8 ?
C26 C33 H33B . . 107.8 ?
H33A C33 H33B . . 107.1 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C40 C35 C36 . . 119.77(17) ?
C40 C35 N2 . . 118.05(18) ?
C36 C35 N2 . . 122.18(18) ?
C37 C36 C35 . . 119.00(19) ?
C37 C36 C44 . . 118.26(19) ?
C35 C36 C44 . . 122.70(17) ?
C38 C37 C36 . . 121.3(2) ?
C38 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.4 ?
C39 C38 C37 . . 119.85(18) ?
C39 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
C38 C39 C40 . . 120.9(2) ?
C38 C39 H39 . . 119.5 ?
C40 C39 H39 . . 119.5 ?
C39 C40 C35 . . 119.10(19) ?
C39 C40 C41 . . 119.12(18) ?
C35 C40 C41 . . 121.75(17) ?
C40 C41 C42 . . 111.81(16) ?
C40 C41 C43 . . 112.04(18) ?
C42 C41 C43 . . 110.48(18) ?
C40 C41 H41 . . 107.4 ?
C42 C41 H41 . . 107.4 ?
C43 C41 H41 . . 107.4 ?
C41 C42 Li1 . . 98.16(15) ?
C41 C42 H42A . . 109.5 ?
Li1 C42 H42A . . 79.2 ?
C41 C42 H42B . . 109.5 ?
Li1 C42 H42B . . 145.3 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
Li1 C42 H42C . . 39.1 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C36 C44 C45 . . 113.1(2) ?
C36 C44 C46 . . 109.17(19) ?
C45 C44 C46 . . 111.1(2) ?
C36 C44 H44 . . 107.7 ?
C45 C44 H44 . . 107.7 ?
C46 C44 H44 . . 107.7 ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 Li7A . . 106.0(3) ?
C44 C46 H46A . . 109.5 ?
Li7A C46 H46A . . 49.9 ?
C44 C46 H46B . . 109.5 ?
Li7A C46 H46B . . 64.1 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
Li7A C46 H46C . . 143.8 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C48 C47 O5 . . 123.50(19) ?
C48 C47 O6 . . 122.9(2) ?
O5 C47 O6 . . 113.58(16) ?
C47 C48 N3 . . 122.34(19) ?
C47 C48 C49 . . 126.8(2) ?
N3 C48 C49 . . 110.31(16) ?
C48 C49 C50 . . 100.81(18) ?
C48 C49 C54 . . 113.14(16) ?
C50 C49 C54 . . 110.90(16) ?
C48 C49 C56 . . 108.89(15) ?
C50 C49 C56 . . 113.48(16) ?
C54 C49 C56 . . 109.4(2) ?
C51 C50 C49 . . 108.08(16) ?
C51 C50 H50A . . 110.1 ?
C49 C50 H50A . . 110.1 ?
C51 C50 H50B . . 110.1 ?
C49 C50 H50B . . 110.1 ?
H50A C50 H50B . . 108.4 ?
N3 C51 C52 . . 113.09(19) ?
N3 C51 C50 . . 102.39(16) ?
C52 C51 C50 . . 110.52(17) ?
N3 C51 C53 . . 110.53(16) ?
C52 C51 C53 . . 108.75(18) ?
C50 C51 C53 . . 111.5(2) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C55 C54 C49 . . 116.42(17) ?
C55 C54 H54A . . 108.2 ?
C49 C54 H54A . . 108.2 ?
C55 C54 H54B . . 108.2 ?
C49 C54 H54B . . 108.2 ?
H54A C54 H54B . . 107.3 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C57 C56 C49 . . 118.88(17) ?
C57 C56 H56A . . 107.6 ?
C49 C56 H56A . . 107.6 ?
C57 C56 H56B . . 107.6 ?
C49 C56 H56B . . 107.6 ?
H56A C56 H56B . . 107.0 ?
C56 C57 H57A . . 109.5 ?
C56 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C56 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C59 C58 C63 . . 118.9(2) ?
C59 C58 N3 . . 117.91(19) ?
C63 C58 N3 . . 122.9(2) ?
C60 C59 C58 . . 119.6(2) ?
C60 C59 C67 . . 118.7(2) ?
C58 C59 C67 . . 121.6(3) ?
C61 C60 C59 . . 121.5(3) ?
C61 C60 H60 . . 119.3 ?
C59 C60 H60 . . 119.3 ?
C62 C61 C60 . . 118.9(3) ?
C62 C61 H61 . . 120.5 ?
C60 C61 H61 . . 120.5 ?
C61 C62 C63 . . 122.2(2) ?
C61 C62 H62 . . 118.9 ?
C63 C62 H62 . . 118.9 ?
C62 C63 C58 . . 118.7(2) ?
C62 C63 C64 . . 118.1(2) ?
C58 C63 C64 . . 123.1(2) ?
C63 C64 C65 . . 112.6(2) ?
C63 C64 C66 . . 110.90(18) ?
C65 C64 C66 . . 110.23(18) ?
C63 C64 H64 . . 107.6 ?
C65 C64 H64 . . 107.6 ?
C66 C64 H64 . . 107.6 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C64 C66 H66A . . 109.5 ?
C64 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C64 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C59 C67 C69 . . 112.6(3) ?
C59 C67 C68 . . 109.5(2) ?
C69 C67 C68 . . 110.4(2) ?
C59 C67 H67 . . 108.1 ?
C69 C67 H67 . . 108.1 ?
C68 C67 H67 . . 108.1 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
O7 C70 C71 . . 123.71(16) ?
O7 C70 O8 . . 111.98(14) ?
C71 C70 O8 . . 124.23(15) ?
C70 C71 N4 . . 123.06(16) ?
C70 C71 C72 . . 126.18(15) ?
N4 C71 C72 . . 110.23(14) ?
C71 C72 C77 . . 109.94(18) ?
C71 C72 C73 . . 101.54(14) ?
C77 C72 C73 . . 111.71(17) ?
C71 C72 C79 . . 112.42(17) ?
C77 C72 C79 . . 109.07(18) ?
C73 C72 C79 . . 112.02(19) ?
C74 C73 C72 . . 107.59(16) ?
C74 C73 H73A . . 110.2 ?
C72 C73 H73A . . 110.2 ?
C74 C73 H73B . . 110.2 ?
C72 C73 H73B . . 110.2 ?
H73A C73 H73B . . 108.5 ?
N4 C74 C75 . . 111.11(19) ?
N4 C74 C76 . . 112.41(16) ?
C75 C74 C76 . . 108.71(19) ?
N4 C74 C73 . . 102.27(15) ?
C75 C74 C73 . . 111.83(18) ?
C76 C74 C73 . . 110.5(2) ?
C74 C75 H75A . . 109.5 ?
C74 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C74 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C74 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C74 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C78 C77 C72 . . 118.4(2) ?
C78 C77 H77A . . 107.7 ?
C72 C77 H77A . . 107.7 ?
C78 C77 H77B . . 107.7 ?
C72 C77 H77B . . 107.7 ?
H77A C77 H77B . . 107.1 ?
C77 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C77 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C80 C79 C72 . . 118.7(2) ?
C80 C79 H79A . . 107.6 ?
C72 C79 H79A . . 107.6 ?
C80 C79 H79B . . 107.6 ?
C72 C79 H79B . . 107.6 ?
H79A C79 H79B . . 107.1 ?
C79 C80 H80A . . 109.5 ?
C79 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
C79 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
C86 C81 C82 . . 119.2(2) ?
C86 C81 N4 . . 123.2(2) ?
C82 C81 N4 . . 117.5(2) ?
C83 C82 C81 . . 118.8(3) ?
C83 C82 C90 . . 119.0(2) ?
C81 C82 C90 . . 122.24(19) ?
C84 C83 C82 . . 122.0(3) ?
C84 C83 H83 . . 119.0 ?
C82 C83 H83 . . 119.0 ?
C83 C84 C85 . . 119.6(2) ?
C83 C84 H84 . . 120.2 ?
C85 C84 H84 . . 120.2 ?
C84 C85 C86 . . 121.0(3) ?
C84 C85 H85 . . 119.5 ?
C86 C85 H85 . . 119.5 ?
C85 C86 C81 . . 119.3(2) ?
C85 C86 C87 . . 118.0(3) ?
C81 C86 C87 . . 122.6(2) ?
C86 C87 C89 . . 113.5(2) ?
C86 C87 C88 . . 111.84(19) ?
C89 C87 C88 . . 109.2(3) ?
C86 C87 H87 . . 107.3 ?
C89 C87 H87 . . 107.3 ?
C88 C87 H87 . . 107.3 ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C87 C89 H89A . . 109.5 ?
C87 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C87 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C82 C90 C91 . . 109.9(2) ?
C82 C90 C92 . . 113.2(2) ?
C91 C90 C92 . . 110.6(2) ?
C82 C90 H90 . . 107.6 ?
C91 C90 H90 . . 107.6 ?
C92 C90 H90 . . 107.6 ?
C90 C91 H91A . . 109.5 ?
C90 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C90 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C90 C92 H92A . . 109.5 ?
C90 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C90 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
O9 C93 C94 . . 124.49(18) ?
O9 C93 O10 . . 113.46(15) ?
C94 C93 O10 . . 121.98(17) ?
C93 C94 N5 . . 122.02(17) ?
C93 C94 C95 . . 127.24(17) ?
N5 C94 C95 . . 109.18(15) ?
C100 C95 C94 . . 109.58(15) ?
C100 C95 C96 . . 117.10(18) ?
C94 C95 C96 . . 100.88(15) ?
C100 C95 C102 . . 109.98(17) ?
C94 C95 C102 . . 113.05(17) ?
C96 C95 C102 . . 106.08(18) ?
C100 C95 C96A . . 82.4(6) ?
C94 C95 C96A . . 98.3(5) ?
C102 C95 C96A . . 138.5(6) ?
C96A C97 N5 . . 102.0(5) ?
N5 C97 C98 . . 111.99(18) ?
N5 C97 C99 . . 113.09(16) ?
C98 C97 C99 . . 108.8(2) ?
N5 C97 C96 . . 102.33(17) ?
C98 C97 C96 . . 110.87(18) ?
C99 C97 C96 . . 109.7(2) ?
C96A C97 C99A . . 114.5(11) ?
N5 C97 C99A . . 113.5(8) ?
C96A C97 C98A . . 111.6(9) ?
N5 C97 C98A . . 114.4(6) ?
C99A C97 C98A . . 101.3(11) ?
C101 C100 C95 . . 118.15(18) ?
C101 C100 H10C . . 107.8 ?
C95 C100 H10C . . 107.8 ?
C101 C100 H10D . . 107.8 ?
C95 C100 H10D . . 107.8 ?
H10C C100 H10D . . 107.1 ?
C100 C101 H10E . . 109.5 ?
C100 C101 H10F . . 109.5 ?
H10E C101 H10F . . 109.5 ?
C100 C101 H10G . . 109.5 ?
H10E C101 H10G . . 109.5 ?
H10F C101 H10G . . 109.5 ?
C103 C102 C95 . . 116.6(2) ?
C103 C102 H10H . . 108.1 ?
C95 C102 H10H . . 108.1 ?
C103 C102 H10I . . 108.1 ?
C95 C102 H10I . . 108.1 ?
H10H C102 H10I . . 107.3 ?
C102 C103 H10J . . 109.5 ?
C102 C103 H10K . . 109.5 ?
H10J C103 H10K . . 109.5 ?
C102 C103 H10L . . 109.5 ?
H10J C103 H10L . . 109.5 ?
H10K C103 H10L . . 109.5 ?
C105 C104 C109 . . 119.37(17) ?
C105 C104 N5 . . 118.50(18) ?
C109 C104 N5 . . 122.08(19) ?
C106 C105 C104 . . 119.8(2) ?
C106 C105 C113 . . 117.9(2) ?
C104 C105 C113 . . 122.26(17) ?
C107 C106 C105 . . 120.8(2) ?
C107 C106 H106 . . 119.6 ?
C105 C106 H106 . . 119.6 ?
C108 C107 C106 . . 119.76(19) ?
C108 C107 H107 . . 120.1 ?
C106 C107 H107 . . 120.1 ?
C107 C108 C109 . . 121.6(2) ?
C107 C108 H108 . . 119.2 ?
C109 C108 H108 . . 119.2 ?
C108 C109 C104 . . 118.6(2) ?
C108 C109 C110 . . 117.88(18) ?
C104 C109 C110 . . 123.49(17) ?
C109 C110 C111 . . 109.25(17) ?
C109 C110 C112 . . 113.50(18) ?
C111 C110 C112 . . 110.11(18) ?
C109 C110 H110 . . 107.9 ?
C111 C110 H110 . . 107.9 ?
C112 C110 H110 . . 107.9 ?
C110 C111 H11D . . 109.5 ?
C110 C111 H11E . . 109.5 ?
H11D C111 H11E . . 109.5 ?
C110 C111 H11F . . 109.5 ?
H11D C111 H11F . . 109.5 ?
H11E C111 H11F . . 109.5 ?
C110 C112 H11G . . 109.5 ?
C110 C112 H11H . . 109.5 ?
H11G C112 H11H . . 109.5 ?
C110 C112 H11I . . 109.5 ?
H11G C112 H11I . . 109.5 ?
H11H C112 H11I . . 109.5 ?
C114 C113 C105 . . 112.37(19) ?
C114 C113 C115 . . 111.6(2) ?
C105 C113 C115 . . 111.14(18) ?
C114 C113 H113 . . 107.1 ?
C105 C113 H113 . . 107.1 ?
C115 C113 H113 . . 107.1 ?
C113 C114 H11J . . 109.5 ?
C113 C114 H11K . . 109.5 ?
H11J C114 H11K . . 109.5 ?
C113 C114 H11L . . 109.5 ?
H11J C114 H11L . . 109.5 ?
H11K C114 H11L . . 109.5 ?
C113 C115 H11M . . 109.5 ?
C113 C115 H11N . . 109.5 ?
H11M C115 H11N . . 109.5 ?
C113 C115 H11O . . 109.5 ?
H11M C115 H11O . . 109.5 ?
H11N C115 H11O . . 109.5 ?
O11 C116 C117 . . 124.53(18) ?
O11 C116 O12 . . 112.86(15) ?
C117 C116 O12 . . 122.58(17) ?
C116 C117 N6 . . 123.58(17) ?
C116 C117 C118 . . 126.36(18) ?
N6 C117 C118 . . 109.91(14) ?
C117 C118 C119 . . 101.45(16) ?
C117 C118 C123 . . 111.58(15) ?
C119 C118 C123 . . 110.97(15) ?
C117 C118 C125 . . 111.37(16) ?
C119 C118 C125 . . 113.33(16) ?
C123 C118 C125 . . 108.10(18) ?
C120 C119 C118 . . 107.81(15) ?
C120 C119 H11P . . 110.1 ?
C118 C119 H11P . . 110.1 ?
C120 C119 H11Q . . 110.1 ?
C118 C119 H11Q . . 110.1 ?
H11P C119 H11Q . . 108.5 ?
N6 C120 C119 . . 102.22(15) ?
N6 C120 C121 . . 113.23(14) ?
C119 C120 C121 . . 110.84(16) ?
N6 C120 C122 . . 110.79(15) ?
C119 C120 C122 . . 112.11(16) ?
C121 C120 C122 . . 107.69(16) ?
C120 C121 H12A . . 109.5 ?
C120 C121 H12B . . 109.5 ?
H12A C121 H12B . . 109.5 ?
C120 C121 H12C . . 109.5 ?
H12A C121 H12C . . 109.5 ?
H12B C121 H12C . . 109.5 ?
C120 C122 H12D . . 109.5 ?
C120 C122 H12E . . 109.5 ?
H12D C122 H12E . . 109.5 ?
C120 C122 H12F . . 109.5 ?
H12D C122 H12F . . 109.5 ?
H12E C122 H12F . . 109.5 ?
C124 C123 C118 . . 115.63(18) ?
C124 C123 H12G . . 108.4 ?
C118 C123 H12G . . 108.4 ?
C124 C123 H12H . . 108.4 ?
C118 C123 H12H . . 108.4 ?
H12G C123 H12H . . 107.4 ?
C123 C124 H12I . . 109.5 ?
C123 C124 H12J . . 109.5 ?
H12I C124 H12J . . 109.5 ?
C123 C124 H12K . . 109.5 ?
H12I C124 H12K . . 109.5 ?
H12J C124 H12K . . 109.5 ?
C126 C125 C118 . . 117.58(19) ?
C126 C125 H12L . . 107.9 ?
C118 C125 H12L . . 107.9 ?
C126 C125 H12M . . 107.9 ?
C118 C125 H12M . . 107.9 ?
H12L C125 H12M . . 107.2 ?
C125 C126 H12N . . 109.5 ?
C125 C126 H12O . . 109.5 ?
H12N C126 H12O . . 109.5 ?
C125 C126 H12P . . 109.5 ?
H12N C126 H12P . . 109.5 ?
H12O C126 H12P . . 109.5 ?
C132 C127 C128 . . 120.1(2) ?
C132 C127 N6 . . 118.03(19) ?
C128 C127 N6 . . 121.7(2) ?
C129 C128 C127 . . 118.0(3) ?
C129 C128 C136 . . 119.0(2) ?
C127 C128 C136 . . 123.0(2) ?
C130 C129 C128 . . 121.4(3) ?
C130 C129 H129 . . 119.3 ?
C128 C129 H129 . . 119.3 ?
C131 C130 C129 . . 120.2(2) ?
C131 C130 H130 . . 119.9 ?
C129 C130 H130 . . 119.9 ?
C130 C131 C132 . . 120.8(3) ?
C130 C131 H131 . . 119.6 ?
C132 C131 H131 . . 119.6 ?
C131 C132 C127 . . 119.3(3) ?
C131 C132 C133 . . 118.7(3) ?
C127 C132 C133 . . 121.97(18) ?
C132 C133 C134 . . 109.7(2) ?
C132 C133 C135 . . 113.7(2) ?
C134 C133 C135 . . 110.9(2) ?
C132 C133 H133 . . 107.4 ?
C134 C133 H133 . . 107.4 ?
C135 C133 H133 . . 107.4 ?
C133 C134 H13A . . 109.5 ?
C133 C134 H13B . . 109.5 ?
H13A C134 H13B . . 109.5 ?
C133 C134 H13C . . 109.5 ?
H13A C134 H13C . . 109.5 ?
H13B C134 H13C . . 109.5 ?
C133 C135 H13D . . 109.5 ?
C133 C135 H13E . . 109.5 ?
H13D C135 H13E . . 109.5 ?
C133 C135 H13F . . 109.5 ?
H13D C135 H13F . . 109.5 ?
H13E C135 H13F . . 109.5 ?
C128 C136 C137 . . 111.5(2) ?
C128 C136 C138 . . 113.7(2) ?
C137 C136 C138 . . 109.5(2) ?
C128 C136 H136 . . 107.3 ?
C137 C136 H136 . . 107.3 ?
C138 C136 H136 . . 107.3 ?
C136 C137 H13G . . 109.5 ?
C136 C137 H13I . . 109.5 ?
H13G C137 H13I . . 109.5 ?
C136 C137 H13H . . 109.5 ?
H13G C137 H13H . . 109.5 ?
H13I C137 H13H . . 109.5 ?
C136 C138 H13J . . 109.5 ?
C136 C138 H13K . . 109.5 ?
H13J C138 H13K . . 109.5 ?
C136 C138 H13L . . 109.5 ?
H13J C138 H13L . . 109.5 ?
H13K C138 H13L . . 109.5 ?
O3 Li1 O1 . . 97.74(17) ?
O3 Li1 Li2 . . 50.05(17) ?
O1 Li1 Li2 . . 49.61(16) ?
O3 Li1 Li2A . . 47.3(4) ?
O1 Li1 Li2A . . 50.9(4) ?
O3 Li1 C1 . . 94.47(14) ?
O1 Li1 C1 . . 27.15(7) ?
Li2 Li1 C1 . . 58.73(17) ?
Li2A Li1 C1 . . 50.4(4) ?
O3 Li1 C42 . . 106.57(16) ?
O1 Li1 C42 . . 102.01(16) ?
Li2 Li1 C42 . . 100.8(2) ?
Li2A Li1 C42 . . 117.6(5) ?
C1 Li1 C42 . . 128.25(16) ?
O3 Li1 Li3 . . 38.96(11) ?
O1 Li1 Li3 . . 77.30(14) ?
Li2 Li1 Li3 . . 50.4(2) ?
C1 Li1 Li3 . . 61.70(12) ?
C42 Li1 Li3 . . 143.13(15) ?
O12 Li4 O2 . . 105.94(18) ?
O12 Li4 O10 . . 100.00(16) ?
O2 Li4 O10 . . 109.89(16) ?
O12 Li4 Li10 . . 49.59(14) ?
O2 Li4 Li10 . . 106.46(17) ?
O10 Li4 Li10 . . 52.52(14) ?
O12 Li4 Li3 . . 51.99(14) ?
O2 Li4 Li3 . . 54.06(14) ?
O10 Li4 Li3 . . 117.92(18) ?
Li10 Li4 Li3 . . 73.97(17) ?
O12 Li4 Li13 . . 60.8(3) ?
O2 Li4 Li13 . . 130.0(3) ?
O10 Li4 Li13 . . 41.2(3) ?
O12 Li4 Li5A . . 127.1(6) ?
O2 Li4 Li5A . . 48.6(5) ?
O10 Li4 Li5A . . 63.6(6) ?
Li13 Li4 Li5A . . 98.3(7) ?
O12 Li4 Li5 . . 113.0(2) ?
O2 Li4 Li5 . . 47.55(16) ?
O10 Li4 Li5 . . 62.34(16) ?
Li10 Li4 Li5 . . 77.6(2) ?
Li3 Li4 Li5 . . 79.1(2) ?
O12 Li4 Li2A . . 81.0(4) ?
O2 Li4 Li2A . . 29.6(3) ?
O10 Li4 Li2A . . 99.4(3) ?
Li13 Li4 Li2A . . 103.7(4) ?
Li5A Li4 Li2A . . 55.8(6) ?
O12 Li4 Li3A . . 35.5(3) ?
O2 Li4 Li3A . . 90.0(3) ?
O10 Li4 Li3A . . 76.0(3) ?
Li13 Li4 Li3A . . 49.9(4) ?
Li5A Li4 Li3A . . 92.8(6) ?
Li2A Li4 Li3A . . 60.5(4) ?
O12 Li4 Li14 . . 88.3(3) ?
O2 Li4 Li14 . . 78.2(2) ?
O10 Li4 Li14 . . 38.7(2) ?
Li13 Li4 Li14 . . 55.0(4) ?
Li5A Li4 Li14 . . 46.4(6) ?
Li2A Li4 Li14 . . 61.2(4) ?
Li3A Li4 Li14 . . 53.5(3) ?
O7 Li6 O5 . . 127.7(2) ?
O7 Li6 O4 . . 94.65(17) ?
O5 Li6 O4 . . 107.17(17) ?
O7 Li6 Li14 . . 62.4(4) ?
O5 Li6 Li14 . . 65.6(4) ?
O4 Li6 Li14 . . 120.8(4) ?
O7 Li6 Li3A . . 43.8(3) ?
O5 Li6 Li3A . . 117.9(4) ?
O4 Li6 Li3A . . 54.8(3) ?
Li14 Li6 Li3A . . 76.4(5) ?
O7 Li6 Li7 . . 51.91(14) ?
O5 Li6 Li7 . . 136.48(19) ?
O4 Li6 Li7 . . 43.38(12) ?
O7 Li6 Li2A . . 117.3(5) ?
O5 Li6 Li2A . . 50.0(4) ?
O4 Li6 Li2A . . 58.7(4) ?
Li14 Li6 Li2A . . 83.4(5) ?
Li3A Li6 Li2A . . 79.6(6) ?
O7 Li6 Li2 . . 133.7(2) ?
O5 Li6 Li2 . . 44.20(15) ?
O4 Li6 Li2 . . 63.28(16) ?
Li7 Li6 Li2 . . 100.6(2) ?
O7 Li6 Li10 . . 39.28(11) ?
O5 Li6 Li10 . . 98.67(17) ?
O4 Li6 Li10 . . 78.89(14) ?
Li7 Li6 Li10 . . 52.13(16) ?
Li2 Li6 Li10 . . 94.7(2) ?
O7 Li6 Li5 . . 94.80(19) ?
O5 Li6 Li5 . . 35.78(16) ?
O4 Li6 Li5 . . 100.14(18) ?
Li7 Li6 Li5 . . 107.6(2) ?
Li2 Li6 Li5 . . 54.63(19) ?
Li10 Li6 Li5 . . 62.93(17) ?
O7 Li6 Li3 . . 90.12(14) ?
O5 Li6 Li3 . . 80.38(14) ?
O4 Li6 Li3 . . 38.27(11) ?
Li7 Li6 Li3 . . 56.98(14) ?
Li2 Li6 Li3 . . 46.69(17) ?
Li10 Li6 Li3 . . 56.16(11) ?
Li5 Li6 Li3 . . 62.66(17) ?
O1 Li8 O6 . . 117.5(2) ?
O1 Li8 C1 . . 36.87(11) ?
O6 Li8 C1 . . 104.31(18) ?
O1 Li8 C47 . . 97.2(2) ?
O6 Li8 C47 . . 32.30(11) ?
C1 Li8 C47 . . 103.68(17) ?
O1 Li8 C2 . . 57.65(15) ?
O6 Li8 C2 . . 116.4(2) ?
C1 Li8 C2 . . 29.20(9) ?
C47 Li8 C2 . . 128.78(17) ?
O1 Li8 Li5A . . 85.1(5) ?
O6 Li8 Li5A . . 46.0(5) ?
C1 Li8 Li5A . . 59.6(5) ?
C47 Li8 Li5A . . 61.4(5) ?
C2 Li8 Li5A . . 71.8(5) ?
O1 Li8 Li2 . . 40.77(15) ?
O6 Li8 Li2 . . 80.1(2) ?
C1 Li8 Li2 . . 58.42(18) ?
C47 Li8 Li2 . . 56.47(16) ?
C2 Li8 Li2 . . 87.41(19) ?
O1 Li8 Li5 . . 80.0(2) ?
O6 Li8 Li5 . . 42.99(17) ?
C1 Li8 Li5 . . 61.46(17) ?
C47 Li8 Li5 . . 51.01(16) ?
C2 Li8 Li5 . . 79.33(18) ?
Li2 Li8 Li5 . . 55.3(2) ?
O1 Li8 Li2A . . 39.6(3) ?
O6 Li8 Li2A . . 78.0(3) ?
C1 Li8 Li2A . . 47.2(4) ?
C47 Li8 Li2A . . 60.9(3) ?
C2 Li8 Li2A . . 76.4(4) ?
Li5A Li8 Li2A . . 55.4(6) ?
O9 Li9 O6 . . 101.14(19) ?
O9 Li9 Li5A . . 47.1(6) ?
O6 Li9 Li5A . . 55.6(5) ?
O9 Li9 Li5 . . 49.49(18) ?
O6 Li9 Li5 . . 51.95(18) ?
O9 Li9 C47 . . 99.09(17) ?
O6 Li9 C47 . . 26.74(8) ?
Li5A Li9 C47 . . 64.1(6) ?
Li5 Li9 C47 . . 53.28(17) ?
O9 Li9 Li14 . . 41.4(3) ?
O6 Li9 Li14 . . 79.7(3) ?
Li5A Li9 Li14 . . 49.9(7) ?
C47 Li9 Li14 . . 64.6(3) ?
O11 Li11 O8 . . 109.8(2) ?
O11 Li11 C70 . . 99.74(16) ?
O8 Li11 C70 . . 31.03(9) ?
O11 Li11 Li13 . . 83.0(3) ?
O8 Li11 Li13 . . 39.5(3) ?
C70 Li11 Li13 . . 61.9(3) ?
O11 Li11 Li3A . . 44.0(3) ?
O8 Li11 Li3A . . 67.8(3) ?
C70 Li11 Li3A . . 56.8(3) ?
Li13 Li11 Li3A . . 56.2(4) ?
O11 Li11 C116 . . 26.64(8) ?
O8 Li11 C116 . . 101.29(18) ?
C70 Li11 C116 . . 105.69(14) ?
Li13 Li11 C116 . . 65.2(3) ?
Li3A Li11 C116 . . 51.2(3) ?
O11 Li11 Li10 . . 64.90(15) ?
O8 Li11 Li10 . . 46.24(13) ?
C70 Li11 Li10 . . 53.45(12) ?
C116 Li11 Li10 . . 56.16(12) ?
O11 Li11 C137 . . 110.35(18) ?
O8 Li11 C137 . . 94.3(2) ?
C70 Li11 C137 . . 124.9(2) ?
Li13 Li11 C137 . . 77.0(3) ?
Li3A Li11 C137 . . 125.5(4) ?
C116 Li11 C137 . . 86.44(14) ?
Li10 Li11 C137 . . 99.8(2) ?
O11 Li11 Li7 . . 39.18(12) ?
O8 Li11 Li7 . . 83.24(17) ?
C70 Li11 Li7 . . 62.94(13) ?
C116 Li11 Li7 . . 58.06(12) ?
Li10 Li11 Li7 . . 52.89(16) ?
C137 Li11 Li7 . . 142.79(19) ?
C95 C96 C97 . . 107.19(17) ?
C95 C96 H96A . . 110.3 ?
C97 C96 H96A . . 110.3 ?
C95 C96 H96B . . 110.3 ?
C97 C96 H96B . . 110.3 ?
H96A C96 H96B . . 108.5 ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97 C99 H99A . . 109.5 ?
C97 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C97 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
O5 Li2 O3 . . 145.4(3) ?
O5 Li2 O1 . . 119.2(3) ?
O3 Li2 O1 . . 93.8(2) ?
O5 Li2 O2 . . 91.4(3) ?
O3 Li2 O2 . . 95.6(3) ?
O1 Li2 O2 . . 62.46(18) ?
O5 Li2 Li3 . . 107.8(3) ?
O3 Li2 Li3 . . 54.5(2) ?
O1 Li2 Li3 . . 96.5(3) ?
O2 Li2 Li3 . . 51.26(19) ?
O5 Li2 Li1 . . 168.7(3) ?
O3 Li2 Li1 . . 45.80(15) ?
O1 Li2 Li1 . . 49.80(15) ?
O2 Li2 Li1 . . 85.0(2) ?
Li3 Li2 Li1 . . 78.2(2) ?
O5 Li2 C24 . . 114.1(2) ?
O3 Li2 C24 . . 32.39(11) ?
O1 Li2 C24 . . 126.2(3) ?
O2 Li2 C24 . . 110.7(3) ?
Li3 Li2 C24 . . 59.59(19) ?
Li1 Li2 C24 . . 77.10(19) ?
O5 Li2 O4 . . 86.7(2) ?
O3 Li2 O4 . . 58.80(17) ?
O1 Li2 O4 . . 145.4(3) ?
O2 Li2 O4 . . 97.1(3) ?
Li3 Li2 O4 . . 51.30(17) ?
Li1 Li2 O4 . . 104.3(2) ?
C24 Li2 O4 . . 31.73(9) ?
O5 Li2 C1 . . 105.9(3) ?
O3 Li2 C1 . . 97.3(2) ?
O1 Li2 C1 . . 31.17(11) ?
O2 Li2 C1 . . 31.39(9) ?
Li3 Li2 C1 . . 73.9(2) ?
Li1 Li2 C1 . . 66.01(15) ?
C24 Li2 C1 . . 125.2(3) ?
O4 Li2 C1 . . 124.7(3) ?
O5 Li2 C47 . . 30.68(11) ?
O3 Li2 C47 . . 168.5(3) ?
O1 Li2 C47 . . 94.3(2) ?
O2 Li2 C47 . . 95.4(2) ?
Li3 Li2 C47 . . 132.3(3) ?
Li1 Li2 C47 . . 139.0(3) ?
C24 Li2 C47 . . 138.4(2) ?
O4 Li2 C47 . . 116.3(2) ?
C1 Li2 C47 . . 93.83(19) ?
O5 Li2 Li6 . . 43.48(14) ?
O3 Li2 Li6 . . 101.9(2) ?
O1 Li2 Li6 . . 157.2(3) ?
O2 Li2 Li6 . . 99.3(2) ?
Li3 Li2 Li6 . . 79.8(2) ?
Li1 Li2 Li6 . . 147.7(3) ?
C24 Li2 Li6 . . 71.40(17) ?
O4 Li2 Li6 . . 43.49(12) ?
C1 Li2 Li6 . . 128.8(3) ?
C47 Li2 Li6 . . 72.87(16) ?
O5 Li2 Li5 . . 46.5(2) ?
O3 Li2 Li5 . . 135.4(4) ?
O1 Li2 Li5 . . 86.1(3) ?
O2 Li2 Li5 . . 45.59(18) ?
Li3 Li2 Li5 . . 81.1(3) ?
Li1 Li2 Li5 . . 127.6(3) ?
C24 Li2 Li5 . . 129.3(3) ?
O4 Li2 Li5 . . 99.0(3) ?
C1 Li2 Li5 . . 62.1(2) ?
C47 Li2 Li5 . . 53.48(19) ?
Li6 Li2 Li5 . . 71.1(2) ?
O12 Li3 O3 . . 165.3(3) ?
O12 Li3 O2 . . 91.93(18) ?
O3 Li3 O2 . . 101.95(19) ?
O12 Li3 O4 . . 104.39(18) ?
O3 Li3 O4 . . 64.35(13) ?
O2 Li3 O4 . . 121.0(2) ?
O12 Li3 Li2 . . 136.9(3) ?
O3 Li3 Li2 . . 49.37(17) ?
O2 Li3 Li2 . . 63.84(19) ?
O4 Li3 Li2 . . 66.15(17) ?
O12 Li3 C24 . . 132.9(2) ?
O3 Li3 C24 . . 33.29(8) ?
O2 Li3 C24 . . 124.7(2) ?
O4 Li3 C24 . . 33.83(8) ?
Li2 Li3 C24 . . 61.05(17) ?
O12 Li3 Li4 . . 45.04(12) ?
O3 Li3 Li4 . . 148.9(2) ?
O2 Li3 Li4 . . 46.97(12) ?
O4 Li3 Li4 . . 125.2(2) ?
Li2 Li3 Li4 . . 104.0(2) ?
C24 Li3 Li4 . . 156.3(2) ?
O12 Li3 Li7 . . 67.31(15) ?
O3 Li3 Li7 . . 99.75(19) ?
O2 Li3 Li7 . . 128.9(2) ?
O4 Li3 Li7 . . 38.13(12) ?
Li2 Li3 Li7 . . 99.5(2) ?
C24 Li3 Li7 . . 66.54(15) ?
Li4 Li3 Li7 . . 100.84(18) ?
O12 Li3 Li10 . . 37.67(11) ?
O3 Li3 Li10 . . 138.4(2) ?
O2 Li3 Li10 . . 84.08(17) ?
O4 Li3 Li10 . . 77.19(15) ?
Li2 Li3 Li10 . . 101.6(2) ?
C24 Li3 Li10 . . 110.99(17) ?
Li4 Li3 Li10 . . 51.08(13) ?
Li7 Li3 Li10 . . 50.48(15) ?
O12 Li3 Li1 . . 159.9(2) ?
O3 Li3 Li1 . . 33.22(10) ?
O2 Li3 Li1 . . 76.23(15) ?
O4 Li3 Li1 . . 95.64(15) ?
Li2 Li3 Li1 . . 51.42(16) ?
C24 Li3 Li1 . . 66.50(12) ?
Li4 Li3 Li1 . . 120.48(19) ?
Li7 Li3 Li1 . . 132.69(18) ?
Li10 Li3 Li1 . . 151.7(2) ?
O12 Li3 Li6 . . 94.21(16) ?
O3 Li3 Li6 . . 81.26(14) ?
O2 Li3 Li6 . . 89.66(17) ?
O4 Li3 Li6 . . 34.00(11) ?
Li2 Li3 Li6 . . 53.50(15) ?
C24 Li3 Li6 . . 61.44(12) ?
Li4 Li3 Li6 . . 95.03(16) ?
Li7 Li3 Li6 . . 49.04(13) ?
Li10 Li3 Li6 . . 57.46(12) ?
Li1 Li3 Li6 . . 101.77(14) ?
O12 Li3 Li5 . . 86.56(19) ?
O3 Li3 Li5 . . 102.2(2) ?
O2 Li3 Li5 . . 34.30(14) ?
O4 Li3 Li5 . . 89.74(19) ?
Li2 Li3 Li5 . . 53.0(2) ?
C24 Li3 Li5 . . 106.95(19) ?
Li4 Li3 Li5 . . 52.66(16) ?
Li7 Li3 Li5 . . 95.93(19) ?
Li10 Li3 Li5 . . 60.83(17) ?
Li1 Li3 Li5 . . 92.18(18) ?
Li6 Li3 Li5 . . 56.39(16) ?
O9 Li5 O5 . . 121.9(3) ?
O9 Li5 O2 . . 134.1(4) ?
O5 Li5 O2 . . 102.7(3) ?
O9 Li5 O6 . . 92.3(3) ?
O5 Li5 O6 . . 69.4(2) ?
O2 Li5 O6 . . 114.7(3) ?
O9 Li5 C47 . . 108.7(3) ?
O5 Li5 C47 . . 34.72(13) ?
O2 Li5 C47 . . 114.5(3) ?
O6 Li5 C47 . . 34.78(13) ?
O9 Li5 O10 . . 59.77(18) ?
O5 Li5 O10 . . 124.9(3) ?
O2 Li5 O10 . . 87.2(3) ?
O6 Li5 O10 . . 152.0(3) ?
C47 Li5 O10 . . 150.8(3) ?
O9 Li5 Li9 . . 44.57(18) ?
O5 Li5 Li9 . . 95.3(3) ?
O2 Li5 Li9 . . 147.7(4) ?
O6 Li5 Li9 . . 47.97(19) ?
C47 Li5 Li9 . . 68.3(2) ?
O10 Li5 Li9 . . 104.3(2) ?
O9 Li5 C93 . . 29.68(11) ?
O5 Li5 C93 . . 135.8(3) ?
O2 Li5 C93 . . 108.6(3) ?
O6 Li5 C93 . . 120.8(3) ?
C47 Li5 C93 . . 136.7(3) ?
O10 Li5 C93 . . 31.36(9) ?
Li9 Li5 C93 . . 74.0(2) ?
O9 Li5 Li2 . . 165.9(4) ?
O5 Li5 Li2 . . 43.96(18) ?
O2 Li5 Li2 . . 59.5(2) ?
O6 Li5 Li2 . . 82.7(3) ?
C47 Li5 Li2 . . 60.4(2) ?
O10 Li5 Li2 . . 124.8(3) ?
Li9 Li5 Li2 . . 127.9(3) ?
C93 Li5 Li2 . . 156.0(4) ?
O9 Li5 Li4 . . 97.1(3) ?
O5 Li5 Li4 . . 123.2(4) ?
O2 Li5 Li4 . . 44.31(16) ?
O6 Li5 Li4 . . 154.6(3) ?
C47 Li5 Li4 . . 153.1(3) ?
O10 Li5 Li4 . . 42.90(14) ?
Li9 Li5 Li4 . . 138.6(3) ?
C93 Li5 Li4 . . 67.79(18) ?
Li2 Li5 Li4 . . 92.9(3) ?
O9 Li5 C1 . . 136.6(3) ?
O5 Li5 C1 . . 98.2(2) ?
O2 Li5 C1 . . 28.51(11) ?
O6 Li5 C1 . . 86.6(2) ?
C47 Li5 C1 . . 94.6(2) ?
O10 Li5 C1 . . 112.0(3) ?
Li9 Li5 C1 . . 122.9(3) ?
C93 Li5 C1 . . 124.0(3) ?
Li2 Li5 C1 . . 56.54(17) ?
Li4 Li5 C1 . . 70.37(18) ?
O9 Li5 Li8 . . 121.5(4) ?
O5 Li5 Li8 . . 78.1(2) ?
O2 Li5 Li8 . . 75.0(2) ?
O6 Li5 Li8 . . 39.70(16) ?
C47 Li5 Li8 . . 55.01(19) ?
O10 Li5 Li8 . . 154.1(3) ?
Li9 Li5 Li8 . . 82.9(3) ?
C93 Li5 Li8 . . 139.5(3) ?
Li2 Li5 Li8 . . 61.3(2) ?
Li4 Li5 Li8 . . 117.0(3) ?
C1 Li5 Li8 . . 47.02(15) ?
O4 Li7 O11 . . 133.5(3) ?
O4 Li7 O7 . . 92.4(2) ?
O11 Li7 O7 . . 110.9(2) ?
O4 Li7 Li10 . . 98.1(2) ?
O11 Li7 Li10 . . 71.2(2) ?
O7 Li7 Li10 . . 50.58(16) ?
O4 Li7 Li6 . . 48.33(14) ?
O11 Li7 Li6 . . 143.9(3) ?
O7 Li7 Li6 . . 44.69(12) ?
Li10 Li7 Li6 . . 73.10(19) ?
O4 Li7 C116 . . 109.5(2) ?
O11 Li7 C116 . . 25.98(9) ?
O7 Li7 C116 . . 108.1(2) ?
Li10 Li7 C116 . . 58.78(15) ?
Li6 Li7 C116 . . 123.8(2) ?
O4 Li7 Li11 . . 158.6(3) ?
O11 Li7 Li11 . . 40.42(12) ?
O7 Li7 Li11 . . 76.98(17) ?
Li10 Li7 Li11 . . 60.76(18) ?
Li6 Li7 Li11 . . 121.0(2) ?
C116 Li7 Li11 . . 58.11(12) ?
O4 Li7 Li3 . . 48.05(14) ?
O11 Li7 Li3 . . 87.81(19) ?
O7 Li7 Li3 . . 98.7(2) ?
Li10 Li7 Li3 . . 67.10(17) ?
Li6 Li7 Li3 . . 73.99(17) ?
C116 Li7 Li3 . . 62.25(13) ?
Li11 Li7 Li3 . . 114.5(2) ?
O12 Li10 O10 . . 96.49(19) ?
O12 Li10 O8 . . 133.8(3) ?
O10 Li10 O8 . . 106.2(2) ?
O12 Li10 O7 . . 129.4(2) ?
O10 Li10 O7 . . 122.4(2) ?
O8 Li10 O7 . . 68.69(14) ?
O12 Li10 Li12 . . 133.8(2) ?
O10 Li10 Li12 . . 52.64(17) ?
O8 Li10 Li12 . . 53.62(16) ?
O7 Li10 Li12 . . 96.64(19) ?
O12 Li10 C70 . . 145.0(3) ?
O10 Li10 C70 . . 118.1(2) ?
O8 Li10 C70 . . 34.52(8) ?
O7 Li10 C70 . . 34.23(8) ?
Li12 Li10 C70 . . 72.16(16) ?
O12 Li10 Li4 . . 48.04(13) ?
O10 Li10 Li4 . . 50.43(13) ?
O8 Li10 Li4 . . 147.5(2) ?
O7 Li10 Li4 . . 140.3(2) ?
Li12 Li10 Li4 . . 100.2(2) ?
C70 Li10 Li4 . . 166.2(2) ?
O12 Li10 Li7 . . 78.54(19) ?
O10 Li10 Li7 . . 157.5(2) ?
O8 Li10 Li7 . . 92.5(2) ?
O7 Li10 Li7 . . 52.88(15) ?
Li12 Li10 Li7 . . 143.2(2) ?
C70 Li10 Li7 . . 71.28(16) ?
Li4 Li10 Li7 . . 116.4(2) ?
O12 Li10 C116 . . 31.00(10) ?
O10 Li10 C116 . . 120.24(19) ?
O8 Li10 C116 . . 104.55(19) ?
O7 Li10 C116 . . 116.2(2) ?
Li12 Li10 C116 . . 131.3(2) ?
C70 Li10 C116 . . 116.3(2) ?
Li4 Li10 C116 . . 77.40(14) ?
Li7 Li10 C116 . . 64.80(16) ?
O12 Li10 O11 . . 58.07(14) ?
O10 Li10 O11 . . 149.4(2) ?
O8 Li10 O11 . . 84.84(17) ?
O7 Li10 O11 . . 88.25(18) ?
Li12 Li10 O11 . . 131.7(2) ?
C70 Li10 O11 . . 87.32(16) ?
Li4 Li10 O11 . . 106.06(17) ?
Li7 Li10 O11 . . 42.51(13) ?
C116 Li10 O11 . . 29.95(7) ?
O12 Li10 Li11 . . 92.4(2) ?
O10 Li10 Li11 . . 136.1(2) ?
O8 Li10 Li11 . . 44.13(14) ?
O7 Li10 Li11 . . 81.36(17) ?
Li12 Li10 Li11 . . 91.6(2) ?
C70 Li10 Li11 . . 59.58(13) ?
Li4 Li10 Li11 . . 133.3(2) ?
Li7 Li10 Li11 . . 66.35(19) ?
C116 Li10 Li11 . . 61.56(14) ?
O11 Li10 Li11 . . 41.58(13) ?
O12 Li10 Li3 . . 41.64(13) ?
O10 Li10 Li3 . . 99.24(18) ?
O8 Li10 Li3 . . 154.5(2) ?
O7 Li10 Li3 . . 96.62(17) ?
Li12 Li10 Li3 . . 151.6(2) ?
C70 Li10 Li3 . . 128.61(19) ?
Li4 Li10 Li3 . . 54.95(14) ?
Li7 Li10 Li3 . . 62.42(16) ?
C116 Li10 Li3 . . 62.24(13) ?
O11 Li10 Li3 . . 73.67(14) ?
Li11 Li10 Li3 . . 115.2(2) ?
O10 Li12 O8 . . 106.7(2) ?
O10 Li12 C93 . . 35.71(10) ?
O8 Li12 C93 . . 138.1(2) ?
O10 Li12 Li10 . . 53.43(16) ?
O8 Li12 Li10 . . 53.37(16) ?
C93 Li12 Li10 . . 86.26(18) ?
O10 Li12 C102 . . 86.77(17) ?
O8 Li12 C102 . . 122.3(2) ?
C93 Li12 C102 . . 82.15(16) ?
Li10 Li12 C102 . . 115.7(2) ?
O10 Li12 C111 . . 117.3(2) ?
O8 Li12 C111 . . 106.04(19) ?
C93 Li12 C111 . . 87.75(18) ?
Li10 Li12 C111 . . 125.8(2) ?
C102 Li12 C111 . . 116.7(2) ?
O10 Li12 C94 . . 58.86(14) ?
O8 Li12 C94 . . 165.4(2) ?
C93 Li12 C94 . . 29.96(9) ?
Li10 Li12 C94 . . 112.3(2) ?
C102 Li12 C94 . . 58.20(12) ?
C111 Li12 C94 . . 84.55(17) ?
C97 C96A C95 . . 105.3(8) ?
C97 C96A H96C . . 110.7 ?
C95 C96A H96C . . 110.7 ?
C97 C96A H96D . . 110.7 ?
C95 C96A H96D . . 110.7 ?
H96C C96A H96D . . 108.8 ?
C97 C98A H98D . . 109.5 ?
C97 C98A H98E . . 109.5 ?
H98D C98A H98E . . 109.5 ?
C97 C98A H98F . . 109.5 ?
H98D C98A H98F . . 109.5 ?
H98E C98A H98F . . 109.5 ?
C97 C99A H99D . . 109.5 ?
C97 C99A H99E . . 109.5 ?
H99D C99A H99E . . 109.5 ?
C97 C99A H99F . . 109.5 ?
H99D C99A H99F . . 109.5 ?
H99E C99A H99F . . 109.5 ?
O2 Li2A O3 . . 119.2(10) ?
O2 Li2A O5 . . 108.2(9) ?
O3 Li2A O5 . . 132.6(11) ?
O2 Li2A O1 . . 72.3(6) ?
O3 Li2A O1 . . 88.6(6) ?
O5 Li2A O1 . . 106.7(9) ?
O2 Li2A C1 . . 36.3(3) ?
O3 Li2A C1 . . 106.5(7) ?
O5 Li2A C1 . . 112.0(9) ?
O1 Li2A C1 . . 36.0(3) ?
O2 Li2A O4 . . 127.0(10) ?
O3 Li2A O4 . . 62.7(5) ?
O5 Li2A O4 . . 89.3(6) ?
O1 Li2A O4 . . 150.3(10) ?
C1 Li2A O4 . . 155.5(10) ?
O2 Li2A C24 . . 137.1(10) ?
O3 Li2A C24 . . 31.8(3) ?
O5 Li2A C24 . . 107.8(8) ?
O1 Li2A C24 . . 117.8(8) ?
C1 Li2A C24 . . 137.7(7) ?
O4 Li2A C24 . . 32.5(3) ?
O2 Li2A Li6 . . 122.3(8) ?
O3 Li2A Li6 . . 103.6(8) ?
O5 Li2A Li6 . . 44.8(3) ?
O1 Li2A Li6 . . 149.1(10) ?
C1 Li2A Li6 . . 149.8(9) ?
O4 Li2A Li6 . . 45.6(3) ?
C24 Li2A Li6 . . 72.0(5) ?
O2 Li2A Li1 . . 94.5(6) ?
O3 Li2A Li1 . . 42.7(3) ?
O5 Li2A Li1 . . 137.4(9) ?
O1 Li2A Li1 . . 46.3(3) ?
C1 Li2A Li1 . . 67.5(4) ?
O4 Li2A Li1 . . 105.4(7) ?
C24 Li2A Li1 . . 73.7(5) ?
Li6 Li2A Li1 . . 141.7(9) ?
O2 Li2A Li5A . . 46.1(6) ?
O3 Li2A Li5A . . 165.1(10) ?
O5 Li2A Li5A . . 62.2(7) ?
O1 Li2A Li5A . . 83.8(8) ?
C1 Li2A Li5A . . 60.5(7) ?
O4 Li2A Li5A . . 125.9(9) ?
C24 Li2A Li5A . . 158.4(9) ?
Li6 Li2A Li5A . . 89.3(8) ?
Li1 Li2A Li5A . . 127.1(9) ?
O2 Li2A Li8 . . 72.6(6) ?
O3 Li2A Li8 . . 120.3(7) ?
O5 Li2A Li8 . . 73.1(6) ?
O1 Li2A Li8 . . 35.6(3) ?
C1 Li2A Li8 . . 46.6(3) ?
O4 Li2A Li8 . . 157.8(9) ?
C24 Li2A Li8 . . 141.2(8) ?
Li6 Li2A Li8 . . 117.8(7) ?
Li1 Li2A Li8 . . 80.5(4) ?
Li5A Li2A Li8 . . 57.4(7) ?
O2 Li2A Li4 . . 31.3(4) ?
O3 Li2A Li4 . . 117.4(8) ?
O5 Li2A Li4 . . 102.5(7) ?
O1 Li2A Li4 . . 103.3(7) ?
C1 Li2A Li4 . . 67.4(5) ?
O4 Li2A Li4 . . 97.1(6) ?
C24 Li2A Li4 . . 117.2(7) ?
Li6 Li2A Li4 . . 96.0(5) ?
Li1 Li2A Li4 . . 114.6(6) ?
Li5A Li2A Li4 . . 52.6(6) ?
Li8 Li2A Li4 . . 99.7(6) ?
O7 Li3A O11 . . 128.9(8) ?
O7 Li3A O12 . . 139.1(9) ?
O11 Li3A O12 . . 69.9(4) ?
O7 Li3A O4 . . 95.7(6) ?
O11 Li3A O4 . . 115.7(7) ?
O12 Li3A O4 . . 107.4(6) ?
O7 Li3A C116 . . 149.0(7) ?
O11 Li3A C116 . . 34.5(2) ?
O12 Li3A C116 . . 35.4(2) ?
O4 Li3A C116 . . 115.1(6) ?
O7 Li3A Li7A . . 131.4(8) ?
O11 Li3A Li7A . . 60.2(5) ?
O12 Li3A Li7A . . 89.3(6) ?
O4 Li3A Li7A . . 55.5(5) ?
C116 Li3A Li7A . . 70.3(5) ?
O7 Li3A Li6 . . 49.3(4) ?
O11 Li3A Li6 . . 158.4(8) ?
O12 Li3A Li6 . . 127.3(7) ?
O4 Li3A Li6 . . 50.6(3) ?
C116 Li3A Li6 . . 159.0(6) ?
Li7A Li3A Li6 . . 103.6(6) ?
O7 Li3A C70 . . 29.7(2) ?
O11 Li3A C70 . . 101.9(6) ?
O12 Li3A C70 . . 125.8(6) ?
O4 Li3A C70 . . 122.8(6) ?
C116 Li3A C70 . . 120.1(5) ?
Li7A Li3A C70 . . 134.5(7) ?
Li6 Li3A C70 . . 79.0(4) ?
O7 Li3A Li13 . . 81.6(6) ?
O11 Li3A Li13 . . 87.0(6) ?
O12 Li3A Li13 . . 61.7(5) ?
O4 Li3A Li13 . . 150.9(8) ?
C116 Li3A Li13 . . 72.9(5) ?
Li7A Li3A Li13 . . 143.1(7) ?
Li6 Li3A Li13 . . 112.1(7) ?
C70 Li3A Li13 . . 64.5(4) ?
O7 Li3A O8 . . 56.9(4) ?
O11 Li3A O8 . . 84.6(5) ?
O12 Li3A O8 . . 96.6(5) ?
O4 Li3A O8 . . 152.5(6) ?
C116 Li3A O8 . . 92.2(4) ?
Li7A Li3A O8 . . 139.8(7) ?
Li6 Li3A O8 . . 104.0(5) ?
C70 Li3A O8 . . 30.19(16) ?
Li13 Li3A O8 . . 38.2(4) ?
O7 Li3A Li11 . . 87.9(5) ?
O11 Li3A Li11 . . 44.3(3) ?
O12 Li3A Li11 . . 89.4(5) ?
O4 Li3A Li11 . . 148.0(8) ?
C116 Li3A Li11 . . 64.6(3) ?
Li7A Li3A Li11 . . 99.1(6) ?
Li6 Li3A Li11 . . 136.2(5) ?
C70 Li3A Li11 . . 58.7(3) ?
Li13 Li3A Li11 . . 61.1(4) ?
O8 Li3A Li11 . . 41.6(2) ?
O7 Li3A Li14 . . 48.1(5) ?
O11 Li3A Li14 . . 148.5(7) ?
O12 Li3A Li14 . . 95.6(6) ?
O4 Li3A Li14 . . 95.1(6) ?
C116 Li3A Li14 . . 126.7(6) ?
Li7A Li3A Li14 . . 150.1(7) ?
Li6 Li3A Li14 . . 50.9(4) ?
C70 Li3A Li14 . . 63.2(4) ?
Li13 Li3A Li14 . . 61.6(5) ?
O8 Li3A Li14 . . 69.0(4) ?
Li11 Li3A Li14 . . 110.4(5) ?
O9 Li5A O2 . . 147.6(14) ?
O9 Li5A O6 . . 96.6(11) ?
O2 Li5A O6 . . 113.1(11) ?
O9 Li5A Li9 . . 47.9(6) ?
O2 Li5A Li9 . . 163.2(11) ?
O6 Li5A Li9 . . 50.2(5) ?
O9 Li5A C93 . . 32.8(4) ?
O2 Li5A C93 . . 116.2(10) ?
O6 Li5A C93 . . 129.4(11) ?
Li9 Li5A C93 . . 80.1(8) ?
O9 Li5A Li14 . . 59.5(9) ?
O2 Li5A Li14 . . 102.3(12) ?
O6 Li5A Li14 . . 97.3(10) ?
Li9 Li5A Li14 . . 81.5(9) ?
C93 Li5A Li14 . . 62.0(7) ?
O9 Li5A O10 . . 61.0(7) ?
O2 Li5A O10 . . 86.7(9) ?
O6 Li5A O10 . . 148.1(13) ?
Li9 Li5A O10 . . 108.1(10) ?
C93 Li5A O10 . . 32.5(3) ?
Li14 Li5A O10 . . 52.6(6) ?
O9 Li5A O5 . . 102.2(11) ?
O2 Li5A O5 . . 84.3(9) ?
O6 Li5A O5 . . 57.6(5) ?
Li9 Li5A O5 . . 84.7(7) ?
C93 Li5A O5 . . 116.8(11) ?
Li14 Li5A O5 . . 55.2(7) ?
O10 Li5A O5 . . 102.6(10) ?
O9 Li5A C1 . . 169.9(13) ?
O2 Li5A C1 . . 31.2(4) ?
O6 Li5A C1 . . 89.7(9) ?
Li9 Li5A C1 . . 135.7(11) ?
C93 Li5A C1 . . 140.4(9) ?
Li14 Li5A C1 . . 127.6(11) ?
O10 Li5A C1 . . 116.2(9) ?
O5 Li5A C1 . . 87.8(7) ?
O9 Li5A Li4 . . 103.1(10) ?
O2 Li5A Li4 . . 45.0(5) ?
O6 Li5A Li4 . . 155.8(12) ?
Li9 Li5A Li4 . . 150.9(11) ?
C93 Li5A Li4 . . 71.2(6) ?
Li14 Li5A Li4 . . 81.1(9) ?
O10 Li5A Li4 . . 43.2(4) ?
O5 Li5A Li4 . . 103.9(10) ?
C1 Li5A Li4 . . 73.0(6) ?
O9 Li5A C47 . . 99.9(10) ?
O2 Li5A C47 . . 100.5(9) ?
O6 Li5A C47 . . 28.4(3) ?
Li9 Li5A C47 . . 64.4(5) ?
C93 Li5A C47 . . 127.6(10) ?
Li14 Li5A C47 . . 75.2(7) ?
O10 Li5A C47 . . 127.4(11) ?
O5 Li5A C47 . . 29.3(2) ?
C1 Li5A C47 . . 89.4(7) ?
Li4 Li5A C47 . . 131.9(10) ?
O9 Li5A Li2A . . 138.0(15) ?
O2 Li5A Li2A . . 40.3(6) ?
O6 Li5A Li2A . . 84.5(8) ?
Li9 Li5A Li2A . . 127.0(9) ?
C93 Li5A Li2A . . 128.7(12) ?
Li14 Li5A Li2A . . 78.6(9) ?
O10 Li5A Li2A . . 97.5(10) ?
O5 Li5A Li2A . . 44.1(5) ?
C1 Li5A Li2A . . 50.4(6) ?
Li4 Li5A Li2A . . 71.5(8) ?
C47 Li5A Li2A . . 63.2(6) ?
O4 Li7A O11 . . 103.2(6) ?
O4 Li7A Li3A . . 54.4(5) ?
O11 Li7A Li3A . . 48.8(4) ?
O4 Li7A C24 . . 33.9(2) ?
O11 Li7A C24 . . 134.1(7) ?
Li3A Li7A C24 . . 86.7(6) ?
O4 Li7A C31 . . 84.4(4) ?
O11 Li7A C31 . . 123.3(6) ?
Li3A Li7A C31 . . 112.0(6) ?
C24 Li7A C31 . . 78.8(4) ?
O4 Li7A C46 . . 116.2(6) ?
O11 Li7A C46 . . 116.2(5) ?
Li3A Li7A C46 . . 135.9(7) ?
C24 Li7A C46 . . 86.2(4) ?
C31 Li7A C46 . . 109.2(5) ?
O4 Li7A C116 . . 100.7(6) ?
O11 Li7A C116 . . 28.99(18) ?
Li3A Li7A C116 . . 54.5(4) ?
C24 Li7A C116 . . 120.1(6) ?
C31 Li7A C116 . . 152.3(6) ?
C46 Li7A C116 . . 93.0(4) ?
O8 Li13 O10 . . 131.6(8) ?
O8 Li13 O12 . . 118.6(7) ?
O10 Li13 O12 . . 85.9(5) ?
O8 Li13 Li3A . . 74.9(6) ?
O10 Li13 Li3A . . 99.9(6) ?
O12 Li13 Li3A . . 48.8(4) ?
O8 Li13 Li4 . . 149.8(7) ?
O10 Li13 Li4 . . 45.8(3) ?
O12 Li13 Li4 . . 41.7(2) ?
Li3A Li13 Li4 . . 76.5(5) ?
O8 Li13 Li11 . . 45.4(4) ?
O10 Li13 Li11 . . 162.5(7) ?
O12 Li13 Li11 . . 83.6(4) ?
Li3A Li13 Li11 . . 62.7(5) ?
Li4 Li13 Li11 . . 125.3(5) ?
O8 Li13 C70 . . 24.9(2) ?
O10 Li13 C70 . . 113.0(6) ?
O12 Li13 C70 . . 106.0(5) ?
Li3A Li13 C70 . . 57.4(4) ?
Li4 Li13 C70 . . 126.1(5) ?
Li11 Li13 C70 . . 57.2(3) ?
O8 Li13 Li14 . . 85.4(5) ?
O10 Li13 Li14 . . 50.7(4) ?
O12 Li13 Li14 . . 91.4(5) ?
Li3A Li13 Li14 . . 66.5(5) ?
Li4 Li13 Li14 . . 74.6(4) ?
Li11 Li13 Li14 . . 115.5(6) ?
C70 Li13 Li14 . . 63.0(4) ?
O9 Li14 O10 . . 62.3(4) ?
O9 Li14 O7 . . 165.1(7) ?
O10 Li14 O7 . . 103.7(6) ?
O9 Li14 O5 . . 98.5(5) ?
O10 Li14 O5 . . 122.4(5) ?
O7 Li14 O5 . . 93.7(5) ?
O9 Li14 Li6 . . 144.9(6) ?
O10 Li14 Li6 . . 127.4(6) ?
O7 Li14 Li6 . . 47.1(3) ?
O5 Li14 Li6 . . 46.7(3) ?
O9 Li14 Li5A . . 44.3(6) ?
O10 Li14 Li5A . . 65.1(6) ?
O7 Li14 Li5A . . 137.2(8) ?
O5 Li14 Li5A . . 65.1(6) ?
Li6 Li14 Li5A . . 104.8(7) ?
O9 Li14 C93 . . 32.00(19) ?
O10 Li14 C93 . . 33.41(19) ?
O7 Li14 C93 . . 133.1(6) ?
O5 Li14 C93 . . 122.7(5) ?
Li6 Li14 C93 . . 156.3(6) ?
Li5A Li14 C93 . . 58.0(6) ?
O9 Li14 Li13 . . 98.4(6) ?
O10 Li14 Li13 . . 38.4(4) ?
O7 Li14 Li13 . . 66.8(5) ?
O5 Li14 Li13 . . 132.8(6) ?
Li6 Li14 Li13 . . 104.2(6) ?
Li5A Li14 Li13 . . 99.7(7) ?
C93 Li14 Li13 . . 66.6(4) ?
O9 Li14 Li3A . . 137.4(6) ?
O10 Li14 Li3A . . 79.0(5) ?
O7 Li14 Li3A . . 34.2(3) ?
O5 Li14 Li3A . . 87.3(5) ?
Li6 Li14 Li3A . . 52.7(4) ?
Li5A Li14 Li3A . . 104.8(8) ?
C93 Li14 Li3A . . 112.4(5) ?
Li13 Li14 Li3A . . 51.9(4) ?
O9 Li14 Li9 . . 32.9(2) ?
O10 Li14 Li9 . . 93.9(4) ?
O7 Li14 Li9 . . 162.0(6) ?
O5 Li14 Li9 . . 73.4(4) ?
Li6 Li14 Li9 . . 118.1(5) ?
Li5A Li14 Li9 . . 48.5(6) ?
C93 Li14 Li9 . . 64.8(3) ?
Li13 Li14 Li9 . . 131.1(6) ?
Li3A Li14 Li9 . . 151.7(5) ?
O9 Li14 Li2A . . 99.5(5) ?
O10 Li14 Li2A . . 90.1(5) ?
O7 Li14 Li2A . . 85.0(5) ?
O5 Li14 Li2A . . 36.8(4) ?
Li6 Li14 Li2A . . 51.8(4) ?
Li5A Li14 Li2A . . 55.3(7) ?
C93 Li14 Li2A . . 106.1(5) ?
Li13 Li14 Li2A . . 96.9(6) ?
Li3A Li14 Li2A . . 61.6(5) ?
Li9 Li14 Li2A . . 91.4(5) ?
O9 Li14 Li4 . . 76.3(4) ?
O10 Li14 Li4 . . 33.1(2) ?
O7 Li14 Li4 . . 94.7(4) ?
O5 Li14 Li4 . . 92.1(4) ?
Li6 Li14 Li4 . . 97.9(4) ?
Li5A Li14 Li4 . . 52.5(6) ?
C93 Li14 Li4 . . 59.0(3) ?
Li13 Li14 Li4 . . 50.4(3) ?
Li3A Li14 Li4 . . 61.3(4) ?
Li9 Li14 Li4 . . 98.2(3) ?
Li2A Li14 Li4 . . 57.3(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Li2A O2 C1 C2 . . . . -179.3(6) ?
Li4 O2 C1 C2 . . . . 11.9(4) ?
Li5 O2 C1 C2 . . . . -103.1(3) ?
Li5A O2 C1 C2 . . . . -85.3(7) ?
Li3 O2 C1 C2 . . . . 132.0(2) ?
Li2 O2 C1 C2 . . . . -174.1(2) ?
Li2A O2 C1 O1 . . . . -0.4(6) ?
Li4 O2 C1 O1 . . . . -169.3(3) ?
Li5 O2 C1 O1 . . . . 75.8(3) ?
Li5A O2 C1 O1 . . . . 93.5(7) ?
Li3 O2 C1 O1 . . . . -49.2(2) ?
Li2 O2 C1 O1 . . . . 4.76(19) ?
Li8 O1 C1 C2 . . . . 73.9(2) ?
Li2 O1 C1 C2 . . . . 172.8(2) ?
Li1 O1 C1 C2 . . . . -102.3(2) ?
Li2A O1 C1 C2 . . . . 179.3(6) ?
Li8 O1 C1 O2 . . . . -105.0(2) ?
Li2 O1 C1 O2 . . . . -6.1(2) ?
Li1 O1 C1 O2 . . . . 78.82(19) ?
Li2A O1 C1 O2 . . . . 0.4(5) ?
O2 C1 C2 N1 . . . . -179.81(17) ?
O1 C1 C2 N1 . . . . 1.4(3) ?
O2 C1 C2 C3 . . . . 9.6(3) ?
O1 C1 C2 C3 . . . . -169.13(17) ?
C12 N1 C2 C1 . . . . 50.6(3) ?
C5 N1 C2 C1 . . . . -166.04(19) ?
C12 N1 C2 C3 . . . . -137.40(17) ?
C5 N1 C2 C3 . . . . 6.0(2) ?
C1 C2 C3 C4 . . . . -176.23(19) ?
N1 C2 C3 C4 . . . . 12.4(2) ?
C1 C2 C3 C10 . . . . -58.7(3) ?
N1 C2 C3 C10 . . . . 129.94(17) ?
C1 C2 C3 C8 . . . . 63.5(3) ?
N1 C2 C3 C8 . . . . -107.92(18) ?
C2 C3 C4 C5 . . . . -25.8(2) ?
C10 C3 C4 C5 . . . . -145.41(18) ?
C8 C3 C4 C5 . . . . 91.3(2) ?
C12 N1 C5 C6 . . . . 4.1(3) ?
C2 N1 C5 C6 . . . . -140.7(2) ?
C12 N1 C5 C7 . . . . -119.1(2) ?
C2 N1 C5 C7 . . . . 96.1(2) ?
C12 N1 C5 C4 . . . . 123.12(19) ?
C2 N1 C5 C4 . . . . -21.7(2) ?
C3 C4 C5 N1 . . . . 30.0(2) ?
C3 C4 C5 C6 . . . . 151.0(2) ?
C3 C4 C5 C7 . . . . -87.7(2) ?
C4 C3 C8 C9 . . . . 39.0(3) ?
C2 C3 C8 C9 . . . . 151.33(19) ?
C10 C3 C8 C9 . . . . -84.6(2) ?
C4 C3 C10 C11 . . . . -55.8(2) ?
C2 C3 C10 C11 . . . . -168.06(18) ?
C8 C3 C10 C11 . . . . 69.9(2) ?
C2 N1 C12 C17 . . . . 50.1(3) ?
C5 N1 C12 C17 . . . . -89.9(2) ?
C2 N1 C12 C13 . . . . -133.39(19) ?
C5 N1 C12 C13 . . . . 86.5(2) ?
C17 C12 C13 C14 . . . . 3.8(3) ?
N1 C12 C13 C14 . . . . -172.83(19) ?
C17 C12 C13 C21 . . . . -173.9(2) ?
N1 C12 C13 C21 . . . . 9.6(3) ?
C12 C13 C14 C15 . . . . -2.1(4) ?
C21 C13 C14 C15 . . . . 175.6(2) ?
C13 C14 C15 C16 . . . . -1.3(4) ?
C14 C15 C16 C17 . . . . 3.1(4) ?
C15 C16 C17 C12 . . . . -1.4(4) ?
C15 C16 C17 C18 . . . . 176.7(2) ?
C13 C12 C17 C16 . . . . -2.1(3) ?
N1 C12 C17 C16 . . . . 174.3(2) ?
C13 C12 C17 C18 . . . . 180.0(2) ?
N1 C12 C17 C18 . . . . -3.7(3) ?
C16 C17 C18 C20 . . . . 75.3(3) ?
C12 C17 C18 C20 . . . . -106.8(2) ?
C16 C17 C18 C19 . . . . -49.3(3) ?
C12 C17 C18 C19 . . . . 128.7(2) ?
C14 C13 C21 C23 . . . . -65.9(3) ?
C12 C13 C21 C23 . . . . 111.7(2) ?
C14 C13 C21 C22 . . . . 57.5(3) ?
C12 C13 C21 C22 . . . . -124.9(2) ?
Li1 O3 C24 C25 . . . . -39.2(7) ?
Li2 O3 C24 C25 . . . . -135.1(3) ?
Li2A O3 C24 C25 . . . . -158.2(6) ?
Li3 O3 C24 C25 . . . . 149.0(2) ?
Li1 O3 C24 O4 . . . . 142.8(6) ?
Li2 O3 C24 O4 . . . . 46.9(3) ?
Li2A O3 C24 O4 . . . . 23.8(6) ?
Li3 O3 C24 O4 . . . . -29.0(2) ?
Li7 O4 C24 C25 . . . . -59.9(3) ?
Li6 O4 C24 C25 . . . . 100.1(3) ?
Li3A O4 C24 C25 . . . . -111.3(9) ?
Li7A O4 C24 C25 . . . . -69.9(4) ?
Li3 O4 C24 C25 . . . . -150.3(2) ?
Li2A O4 C24 C25 . . . . 162.4(5) ?
Li2 O4 C24 C25 . . . . 147.0(3) ?
Li7 O4 C24 O3 . . . . 118.1(3) ?
Li6 O4 C24 O3 . . . . -81.9(2) ?
Li3A O4 C24 O3 . . . . 66.7(9) ?
Li7A O4 C24 O3 . . . . 108.1(4) ?
Li3 O4 C24 O3 . . . . 27.66(19) ?
Li2A O4 C24 O3 . . . . -19.6(5) ?
Li2 O4 C24 O3 . . . . -35.1(2) ?
O3 C24 C25 N2 . . . . 5.1(3) ?
O4 C24 C25 N2 . . . . -177.17(17) ?
O3 C24 C25 C26 . . . . 172.64(19) ?
O4 C24 C25 C26 . . . . -9.6(3) ?
C35 N2 C25 C24 . . . . -39.5(3) ?
C28 N2 C25 C24 . . . . 168.6(2) ?
C35 N2 C25 C26 . . . . 150.98(19) ?
C28 N2 C25 C26 . . . . -0.9(2) ?
C24 C25 C26 C27 . . . . 174.2(2) ?
N2 C25 C26 C27 . . . . -16.8(2) ?
C24 C25 C26 C31 . . . . 58.2(3) ?
N2 C25 C26 C31 . . . . -132.83(19) ?
C24 C25 C26 C33 . . . . -65.1(3) ?
N2 C25 C26 C33 . . . . 103.93(19) ?
C25 C26 C27 C28 . . . . 28.4(2) ?
C31 C26 C27 C28 . . . . 147.25(17) ?
C33 C26 C27 C28 . . . . -88.9(2) ?
C35 N2 C28 C30 . . . . -14.8(3) ?
C25 N2 C28 C30 . . . . 137.3(2) ?
C35 N2 C28 C27 . . . . -133.85(19) ?
C25 N2 C28 C27 . . . . 18.3(2) ?
C35 N2 C28 C29 . . . . 108.4(2) ?
C25 N2 C28 C29 . . . . -99.5(2) ?
C26 C27 C28 N2 . . . . -28.9(2) ?
C26 C27 C28 C30 . . . . -149.15(19) ?
C26 C27 C28 C29 . . . . 90.2(2) ?
C25 C26 C31 C32 . . . . 166.0(2) ?
C27 C26 C31 C32 . . . . 54.4(3) ?
C33 C26 C31 C32 . . . . -71.5(3) ?
C25 C26 C31 Li7A . . . . -9.8(4) ?
C27 C26 C31 Li7A . . . . -121.5(3) ?
C33 C26 C31 Li7A . . . . 112.6(4) ?
C25 C26 C33 C34 . . . . -150.52(18) ?
C27 C26 C33 C34 . . . . -37.8(3) ?
C31 C26 C33 C34 . . . . 85.0(2) ?
C25 N2 C35 C40 . . . . 120.3(2) ?
C28 N2 C35 C40 . . . . -90.3(2) ?
C25 N2 C35 C36 . . . . -60.0(3) ?
C28 N2 C35 C36 . . . . 89.4(2) ?
C40 C35 C36 C37 . . . . 1.5(3) ?
N2 C35 C36 C37 . . . . -178.20(18) ?
C40 C35 C36 C44 . . . . -176.18(19) ?
N2 C35 C36 C44 . . . . 4.1(3) ?
C35 C36 C37 C38 . . . . -0.9(3) ?
C44 C36 C37 C38 . . . . 176.9(2) ?
C36 C37 C38 C39 . . . . -0.8(3) ?
C37 C38 C39 C40 . . . . 1.9(3) ?
C38 C39 C40 C35 . . . . -1.2(3) ?
C38 C39 C40 C41 . . . . -179.47(19) ?
C36 C35 C40 C39 . . . . -0.5(3) ?
N2 C35 C40 C39 . . . . 179.26(18) ?
C36 C35 C40 C41 . . . . 177.72(18) ?
N2 C35 C40 C41 . . . . -2.6(3) ?
C39 C40 C41 C42 . . . . 63.2(2) ?
C35 C40 C41 C42 . . . . -115.0(2) ?
C39 C40 C41 C43 . . . . -61.5(3) ?
C35 C40 C41 C43 . . . . 120.3(2) ?
C40 C41 C42 Li1 . . . . 29.54(17) ?
C43 C41 C42 Li1 . . . . 155.06(15) ?
C37 C36 C44 C45 . . . . 51.5(3) ?
C35 C36 C44 C45 . . . . -130.8(2) ?
C37 C36 C44 C46 . . . . -72.7(3) ?
C35 C36 C44 C46 . . . . 105.0(2) ?
C36 C44 C46 Li7A . . . . -106.0(4) ?
C45 C44 C46 Li7A . . . . 128.6(4) ?
Li6 O5 C47 C48 . . . . 32.3(5) ?
Li2 O5 C47 C48 . . . . -95.7(3) ?
Li5 O5 C47 C48 . . . . 174.8(3) ?
Li2A O5 C47 C48 . . . . -115.1(7) ?
Li14 O5 C47 C48 . . . . 126.6(4) ?
Li5A O5 C47 C48 . . . . 177.3(6) ?
Li6 O5 C47 O6 . . . . -147.2(3) ?
Li2 O5 C47 O6 . . . . 84.8(3) ?
Li5 O5 C47 O6 . . . . -4.7(2) ?
Li2A O5 C47 O6 . . . . 65.4(7) ?
Li14 O5 C47 O6 . . . . -52.9(4) ?
Li5A O5 C47 O6 . . . . -2.2(6) ?
Li8 O6 C47 C48 . . . . 88.1(2) ?
Li9 O6 C47 C48 . . . . -97.2(2) ?
Li5 O6 C47 C48 . . . . -175.0(3) ?
Li5A O6 C47 C48 . . . . -176.7(7) ?
Li8 O6 C47 O5 . . . . -92.4(2) ?
Li9 O6 C47 O5 . . . . 82.3(2) ?
Li5 O6 C47 O5 . . . . 4.5(2) ?
Li5A O6 C47 O5 . . . . 2.8(8) ?
O5 C47 C48 N3 . . . . -176.58(16) ?
O6 C47 C48 N3 . . . . 2.9(3) ?
O5 C47 C48 C49 . . . . 12.7(3) ?
O6 C47 C48 C49 . . . . -167.86(17) ?
C58 N3 C48 C47 . . . . 49.3(3) ?
C51 N3 C48 C47 . . . . -168.69(17) ?
C58 N3 C48 C49 . . . . -138.59(17) ?
C51 N3 C48 C49 . . . . 3.4(2) ?
C47 C48 C49 C50 . . . . -173.54(18) ?
N3 C48 C49 C50 . . . . 14.80(19) ?
C47 C48 C49 C54 . . . . -55.1(3) ?
N3 C48 C49 C54 . . . . 133.27(18) ?
C47 C48 C49 C56 . . . . 66.9(2) ?
N3 C48 C49 C56 . . . . -104.81(19) ?
C48 C49 C50 C51 . . . . -27.59(19) ?
C54 C49 C50 C51 . . . . -147.67(18) ?
C56 C49 C50 C51 . . . . 88.7(2) ?
C58 N3 C51 C52 . . . . 4.5(2) ?
C48 N3 C51 C52 . . . . -139.20(18) ?
C58 N3 C51 C50 . . . . 123.46(19) ?
C48 N3 C51 C50 . . . . -20.3(2) ?
C58 N3 C51 C53 . . . . -117.7(2) ?
C48 N3 C51 C53 . . . . 98.6(2) ?
C49 C50 C51 N3 . . . . 30.1(2) ?
C49 C50 C51 C52 . . . . 150.79(17) ?
C49 C50 C51 C53 . . . . -88.13(19) ?
C48 C49 C54 C55 . . . . -156.9(2) ?
C50 C49 C54 C55 . . . . -44.4(3) ?
C56 C49 C54 C55 . . . . 81.5(3) ?
C48 C49 C56 C57 . . . . 155.8(2) ?
C50 C49 C56 C57 . . . . 44.4(3) ?
C54 C49 C56 C57 . . . . -80.1(2) ?
C48 N3 C58 C59 . . . . -132.48(19) ?
C51 N3 C58 C59 . . . . 88.3(2) ?
C48 N3 C58 C63 . . . . 52.8(3) ?
C51 N3 C58 C63 . . . . -86.4(2) ?
C63 C58 C59 C60 . . . . 3.7(3) ?
N3 C58 C59 C60 . . . . -171.3(2) ?
C63 C58 C59 C67 . . . . -174.4(2) ?
N3 C58 C59 C67 . . . . 10.6(3) ?
C58 C59 C60 C61 . . . . -2.2(4) ?
C67 C59 C60 C61 . . . . 176.0(2) ?
C59 C60 C61 C62 . . . . -1.0(4) ?
C60 C61 C62 C63 . . . . 2.7(4) ?
C61 C62 C63 C58 . . . . -1.2(3) ?
C61 C62 C63 C64 . . . . 177.0(2) ?
C59 C58 C63 C62 . . . . -2.0(3) ?
N3 C58 C63 C62 . . . . 172.64(19) ?
C59 C58 C63 C64 . . . . 179.89(19) ?
N3 C58 C63 C64 . . . . -5.4(3) ?
C62 C63 C64 C65 . . . . -48.2(3) ?
C58 C63 C64 C65 . . . . 129.9(2) ?
C62 C63 C64 C66 . . . . 75.9(2) ?
C58 C63 C64 C66 . . . . -106.0(2) ?
C60 C59 C67 C69 . . . . 59.9(3) ?
C58 C59 C67 C69 . . . . -122.0(3) ?
C60 C59 C67 C68 . . . . -63.3(3) ?
C58 C59 C67 C68 . . . . 114.8(3) ?
Li3A O7 C70 C71 . . . . 139.5(6) ?
Li6 O7 C70 C71 . . . . -39.4(7) ?
Li10 O7 C70 C71 . . . . -179.3(2) ?
Li7 O7 C70 C71 . . . . 105.6(2) ?
Li14 O7 C70 C71 . . . . -115.1(4) ?
Li3A O7 C70 O8 . . . . -37.4(6) ?
Li6 O7 C70 O8 . . . . 143.7(5) ?
Li10 O7 C70 O8 . . . . 3.9(2) ?
Li7 O7 C70 O8 . . . . -71.3(2) ?
Li14 O7 C70 O8 . . . . 68.0(4) ?
Li13 O8 C70 O7 . . . . -19.1(6) ?
Li11 O8 C70 O7 . . . . 85.6(2) ?
Li10 O8 C70 O7 . . . . -3.9(2) ?
Li12 O8 C70 O7 . . . . -75.3(2) ?
Li3A O8 C70 O7 . . . . 22.3(4) ?
Li13 O8 C70 C71 . . . . 164.1(6) ?
Li11 O8 C70 C71 . . . . -91.2(2) ?
Li10 O8 C70 C71 . . . . 179.2(2) ?
Li12 O8 C70 C71 . . . . 107.8(2) ?
Li3A O8 C70 C71 . . . . -154.6(4) ?
O7 C70 C71 N4 . . . . -179.18(19) ?
O8 C70 C71 N4 . . . . -2.7(3) ?
O7 C70 C71 C72 . . . . 10.0(4) ?
O8 C70 C71 C72 . . . . -173.5(2) ?
C81 N4 C71 C70 . . . . 52.2(3) ?
C74 N4 C71 C70 . . . . -161.4(2) ?
C81 N4 C71 C72 . . . . -135.6(2) ?
C74 N4 C71 C72 . . . . 10.7(3) ?
C70 C71 C72 C77 . . . . 61.8(3) ?
N4 C71 C72 C77 . . . . -110.03(19) ?
C70 C71 C72 C73 . . . . -179.8(2) ?
N4 C71 C72 C73 . . . . 8.4(2) ?
C70 C71 C72 C79 . . . . -59.9(3) ?
N4 C71 C72 C79 . . . . 128.2(2) ?
C71 C72 C73 C74 . . . . -23.9(2) ?
C77 C72 C73 C74 . . . . 93.3(2) ?
C79 C72 C73 C74 . . . . -144.03(19) ?
C81 N4 C74 C75 . . . . -117.5(2) ?
C71 N4 C74 C75 . . . . 94.5(2) ?
C81 N4 C74 C76 . . . . 4.6(3) ?
C71 N4 C74 C76 . . . . -143.4(2) ?
C81 N4 C74 C73 . . . . 123.0(2) ?
C71 N4 C74 C73 . . . . -25.0(2) ?
C72 C73 C74 N4 . . . . 30.3(2) ?
C72 C73 C74 C75 . . . . -88.7(2) ?
C72 C73 C74 C76 . . . . 150.11(19) ?
C71 C72 C77 C78 . . . . 168.66(19) ?
C73 C72 C77 C78 . . . . 56.7(3) ?
C79 C72 C77 C78 . . . . -67.6(2) ?
C71 C72 C79 C80 . . . . -149.4(2) ?
C77 C72 C79 C80 . . . . 88.4(3) ?
C73 C72 C79 C80 . . . . -35.8(3) ?
C71 N4 C81 C86 . . . . 55.0(3) ?
C74 N4 C81 C86 . . . . -88.5(2) ?
C71 N4 C81 C82 . . . . -128.4(2) ?
C74 N4 C81 C82 . . . . 88.1(2) ?
C86 C81 C82 C83 . . . . 2.6(3) ?
N4 C81 C82 C83 . . . . -174.20(17) ?
C86 C81 C82 C90 . . . . -175.81(17) ?
N4 C81 C82 C90 . . . . 7.4(3) ?
C81 C82 C83 C84 . . . . -3.0(3) ?
C90 C82 C83 C84 . . . . 175.4(2) ?
C82 C83 C84 C85 . . . . 0.9(4) ?
C83 C84 C85 C86 . . . . 1.8(4) ?
C84 C85 C86 C81 . . . . -2.1(3) ?
C84 C85 C86 C87 . . . . 174.9(2) ?
C82 C81 C86 C85 . . . . -0.1(3) ?
N4 C81 C86 C85 . . . . 176.50(18) ?
C82 C81 C86 C87 . . . . -177.03(17) ?
N4 C81 C86 C87 . . . . -0.4(3) ?
C85 C86 C87 C89 . . . . -51.2(3) ?
C81 C86 C87 C89 . . . . 125.8(2) ?
C85 C86 C87 C88 . . . . 72.9(3) ?
C81 C86 C87 C88 . . . . -110.1(2) ?
C83 C82 C90 C91 . . . . -63.3(2) ?
C81 C82 C90 C91 . . . . 115.1(2) ?
C83 C82 C90 C92 . . . . 60.9(2) ?
C81 C82 C90 C92 . . . . -120.7(2) ?
Li5A O9 C93 C94 . . . . -139.8(10) ?
Li9 O9 C93 C94 . . . . -23.7(8) ?
Li5 O9 C93 C94 . . . . -160.2(3) ?
Li14 O9 C93 C94 . . . . 144.8(4) ?
Li5A O9 C93 O10 . . . . 43.3(10) ?
Li9 O9 C93 O10 . . . . 159.4(7) ?
Li5 O9 C93 O10 . . . . 22.9(3) ?
Li14 O9 C93 O10 . . . . -32.1(4) ?
Li13 O10 C93 O9 . . . . 117.7(7) ?
Li4 O10 C93 O9 . . . . -77.6(2) ?
Li12 O10 C93 O9 . . . . 111.93(19) ?
Li10 O10 C93 O9 . . . . 56.6(3) ?
Li14 O10 C93 O9 . . . . 31.8(4) ?
Li5 O10 C93 O9 . . . . -17.4(2) ?
Li5A O10 C93 O9 . . . . -30.3(6) ?
Li13 O10 C93 C94 . . . . -59.2(7) ?
Li4 O10 C93 C94 . . . . 105.4(2) ?
Li12 O10 C93 C94 . . . . -65.1(2) ?
Li10 O10 C93 C94 . . . . -120.3(3) ?
Li14 O10 C93 C94 . . . . -145.2(4) ?
Li5 O10 C93 C94 . . . . 165.6(2) ?
Li5A O10 C93 C94 . . . . 152.7(6) ?
O9 C93 C94 N5 . . . . 2.4(3) ?
O10 C93 C94 N5 . . . . 179.09(15) ?
O9 C93 C94 C95 . . . . 166.63(18) ?
O10 C93 C94 C95 . . . . -16.7(3) ?
C104 N5 C94 C93 . . . . -43.1(3) ?
C97 N5 C94 C93 . . . . 170.91(17) ?
C104 N5 C94 C95 . . . . 150.20(17) ?
C97 N5 C94 C95 . . . . 4.2(2) ?
C93 C94 C95 C100 . . . . -63.1(3) ?
N5 C94 C95 C100 . . . . 102.69(18) ?
C93 C94 C95 C96 . . . . 172.8(2) ?
N5 C94 C95 C96 . . . . -21.4(2) ?
C93 C94 C95 C102 . . . . 59.9(3) ?
N5 C94 C95 C102 . . . . -134.26(17) ?
C93 C94 C95 C96A . . . . -148.0(6) ?
N5 C94 C95 C96A . . . . 17.9(6) ?
C104 N5 C97 C96A . . . . -174.6(7) ?
C94 N5 C97 C96A . . . . -27.0(8) ?
C104 N5 C97 C98 . . . . 108.7(2) ?
C94 N5 C97 C98 . . . . -103.8(2) ?
C104 N5 C97 C99 . . . . -14.6(3) ?
C94 N5 C97 C99 . . . . 132.9(2) ?
C104 N5 C97 C96 . . . . -132.52(18) ?
C94 N5 C97 C96 . . . . 15.0(2) ?
C104 N5 C97 C99A . . . . -50.8(11) ?
C94 N5 C97 C99A . . . . 96.7(11) ?
C104 N5 C97 C98A . . . . 64.8(7) ?
C94 N5 C97 C98A . . . . -147.7(7) ?
C94 C95 C100 C101 . . . . -156.0(2) ?
C96 C95 C100 C101 . . . . -41.9(3) ?
C102 C95 C100 C101 . . . . 79.2(3) ?
C96A C95 C100 C101 . . . . -59.8(6) ?
C100 C95 C102 C103 . . . . -72.7(3) ?
C94 C95 C102 C103 . . . . 164.5(2) ?
C96 C95 C102 C103 . . . . 54.8(2) ?
C96A C95 C102 C103 . . . . 28.7(8) ?
C94 N5 C104 C105 . . . . 126.2(2) ?
C97 N5 C104 C105 . . . . -90.1(2) ?
C94 N5 C104 C109 . . . . -56.2(2) ?
C97 N5 C104 C109 . . . . 87.5(2) ?
C109 C104 C105 C106 . . . . -2.5(3) ?
N5 C104 C105 C106 . . . . 175.16(17) ?
C109 C104 C105 C113 . . . . 177.51(18) ?
N5 C104 C105 C113 . . . . -4.9(3) ?
C104 C105 C106 C107 . . . . 0.7(3) ?
C113 C105 C106 C107 . . . . -179.33(19) ?
C105 C106 C107 C108 . . . . 1.0(3) ?
C106 C107 C108 C109 . . . . -0.8(3) ?
C107 C108 C109 C104 . . . . -1.0(3) ?
C107 C108 C109 C110 . . . . 177.21(19) ?
C105 C104 C109 C108 . . . . 2.6(3) ?
N5 C104 C109 C108 . . . . -174.90(17) ?
C105 C104 C109 C110 . . . . -175.49(18) ?
N5 C104 C109 C110 . . . . 7.0(3) ?
C108 C109 C110 C111 . . . . -75.0(2) ?
C104 C109 C110 C111 . . . . 103.1(2) ?
C108 C109 C110 C112 . . . . 48.3(3) ?
C104 C109 C110 C112 . . . . -133.6(2) ?
C106 C105 C113 C114 . . . . -55.0(3) ?
C104 C105 C113 C114 . . . . 125.1(2) ?
C106 C105 C113 C115 . . . . 71.0(2) ?
C104 C105 C113 C115 . . . . -109.0(2) ?
Li7 O11 C116 C117 . . . . 154.2(2) ?
Li3A O11 C116 C117 . . . . 177.7(4) ?
Li11 O11 C116 C117 . . . . -89.6(2) ?
Li7A O11 C116 C117 . . . . 106.6(4) ?
Li10 O11 C116 C117 . . . . -153.2(2) ?
Li7 O11 C116 O12 . . . . -27.7(3) ?
Li3A O11 C116 O12 . . . . -4.2(4) ?
Li11 O11 C116 O12 . . . . 88.5(2) ?
Li7A O11 C116 O12 . . . . -75.3(4) ?
Li10 O11 C116 O12 . . . . 24.95(16) ?
Li4 O12 C116 O11 . . . . -141.1(4) ?
Li10 O12 C116 O11 . . . . -35.7(2) ?
Li3 O12 C116 O11 . . . . 74.2(2) ?
Li3A O12 C116 O11 . . . . 3.9(4) ?
Li13 O12 C116 O11 . . . . -64.6(4) ?
Li4 O12 C116 C117 . . . . 37.1(5) ?
Li10 O12 C116 C117 . . . . 142.4(2) ?
Li3 O12 C116 C117 . . . . -107.7(2) ?
Li3A O12 C116 C117 . . . . -177.9(4) ?
Li13 O12 C116 C117 . . . . 113.6(4) ?
O11 C116 C117 N6 . . . . -9.5(3) ?
O12 C116 C117 N6 . . . . 172.53(16) ?
O11 C116 C117 C118 . . . . 175.30(17) ?
O12 C116 C117 C118 . . . . -2.6(3) ?
C127 N6 C117 C116 . . . . 47.7(3) ?
C120 N6 C117 C116 . . . . -164.10(16) ?
C127 N6 C117 C118 . . . . -136.42(18) ?
C120 N6 C117 C118 . . . . 11.77(19) ?
C116 C117 C118 C119 . . . . -176.92(17) ?
N6 C117 C118 C119 . . . . 7.35(19) ?
C116 C117 C118 C123 . . . . 64.9(2) ?
N6 C117 C118 C123 . . . . -110.87(17) ?
C116 C117 C118 C125 . . . . -56.0(3) ?
N6 C117 C118 C125 . . . . 128.23(17) ?
C117 C118 C119 C120 . . . . -23.40(19) ?
C123 C118 C119 C120 . . . . 95.25(18) ?
C125 C118 C119 C120 . . . . -142.89(18) ?
C127 N6 C120 C119 . . . . 124.55(19) ?
C117 N6 C120 C119 . . . . -25.74(18) ?
C127 N6 C120 C121 . . . . 5.3(3) ?
C117 N6 C120 C121 . . . . -145.02(17) ?
C127 N6 C120 C122 . . . . -115.8(2) ?
C117 N6 C120 C122 . . . . 93.88(18) ?
C118 C119 C120 N6 . . . . 30.38(18) ?
C118 C119 C120 C121 . . . . 151.33(15) ?
C118 C119 C120 C122 . . . . -88.31(18) ?
C117 C118 C123 C124 . . . . 176.84(18) ?
C119 C118 C123 C124 . . . . 64.5(2) ?
C125 C118 C123 C124 . . . . -60.4(2) ?
C117 C118 C125 C126 . . . . -134.9(2) ?
C119 C118 C125 C126 . . . . -21.2(3) ?
C123 C118 C125 C126 . . . . 102.2(3) ?
C117 N6 C127 C132 . . . . -127.0(2) ?
C120 N6 C127 C132 . . . . 87.3(2) ?
C117 N6 C127 C128 . . . . 57.6(2) ?
C120 N6 C127 C128 . . . . -88.1(2) ?
C132 C127 C128 C129 . . . . -2.5(3) ?
N6 C127 C128 C129 . . . . 172.85(18) ?
C132 C127 C128 C136 . . . . 179.96(18) ?
N6 C127 C128 C136 . . . . -4.7(3) ?
C127 C128 C129 C130 . . . . -0.6(3) ?
C136 C128 C129 C130 . . . . 177.0(2) ?
C128 C129 C130 C131 . . . . 2.4(4) ?
C129 C130 C131 C132 . . . . -1.1(4) ?
C130 C131 C132 C127 . . . . -2.0(3) ?
C130 C131 C132 C133 . . . . 177.2(2) ?
C128 C127 C132 C131 . . . . 3.8(3) ?
N6 C127 C132 C131 . . . . -171.70(19) ?
C128 C127 C132 C133 . . . . -175.42(19) ?
N6 C127 C132 C133 . . . . 9.1(3) ?
C131 C132 C133 C134 . . . . -66.4(3) ?
C127 C132 C133 C134 . . . . 112.8(2) ?
C131 C132 C133 C135 . . . . 58.5(3) ?
C127 C132 C133 C135 . . . . -122.3(2) ?
C129 C128 C136 C137 . . . . 72.7(3) ?
C127 C128 C136 C137 . . . . -109.8(2) ?
C129 C128 C136 C138 . . . . -51.8(3) ?
C127 C128 C136 C138 . . . . 125.8(2) ?
C24 O3 Li1 O1 . . . . -112.8(6) ?
Li2 O3 Li1 O1 . . . . -14.8(2) ?
Li2A O3 Li1 O1 . . . . 7.4(6) ?
Li3 O3 Li1 O1 . . . . 58.6(2) ?
C24 O3 Li1 Li2 . . . . -98.1(6) ?
Li3 O3 Li1 Li2 . . . . 73.3(3) ?
C24 O3 Li1 Li2A . . . . -120.3(9) ?
C24 O3 Li1 C1 . . . . -139.9(6) ?
Li2 O3 Li1 C1 . . . . -41.9(2) ?
Li2A O3 Li1 C1 . . . . -19.7(6) ?
Li3 O3 Li1 C1 . . . . 31.5(2) ?
C24 O3 Li1 C42 . . . . -7.8(7) ?
Li2 O3 Li1 C42 . . . . 90.3(3) ?
Li2A O3 Li1 C42 . . . . 112.5(6) ?
Li3 O3 Li1 C42 . . . . 163.64(18) ?
C24 O3 Li1 Li3 . . . . -171.4(7) ?
Li2 O3 Li1 Li3 . . . . -73.3(3) ?
C116 O12 Li4 O2 . . . . -152.0(4) ?
Li10 O12 Li4 O2 . . . . 98.27(19) ?
Li3 O12 Li4 O2 . . . . -3.56(17) ?
Li3A O12 Li4 O2 . . . . 66.4(4) ?
Li13 O12 Li4 O2 . . . . 127.4(3) ?
C116 O12 Li4 O10 . . . . 93.8(4) ?
Li10 O12 Li4 O10 . . . . -15.92(17) ?
Li3 O12 Li4 O10 . . . . -117.75(18) ?
Li3A O12 Li4 O10 . . . . -47.8(4) ?
Li13 O12 Li4 O10 . . . . 13.2(3) ?
C116 O12 Li4 Li10 . . . . 109.7(5) ?
Li3 O12 Li4 Li10 . . . . -101.83(18) ?
C116 O12 Li4 Li3 . . . . -148.5(5) ?
Li10 O12 Li4 Li3 . . . . 101.83(18) ?
C116 O12 Li4 Li13 . . . . 80.6(5) ?
Li3A O12 Li4 Li13 . . . . -60.9(5) ?
C116 O12 Li4 Li5A . . . . 158.2(8) ?
Li3A O12 Li4 Li5A . . . . 16.7(8) ?
Li13 O12 Li4 Li5A . . . . 77.6(8) ?
C116 O12 Li4 Li5 . . . . 157.8(4) ?
Li10 O12 Li4 Li5 . . . . 48.2(2) ?
Li3 O12 Li4 Li5 . . . . -53.7(2) ?
C116 O12 Li4 Li2A . . . . -168.1(5) ?
Li3A O12 Li4 Li2A . . . . 50.3(5) ?
Li13 O12 Li4 Li2A . . . . 111.3(4) ?
C116 O12 Li4 Li3A . . . . 141.5(6) ?
Li13 O12 Li4 Li3A . . . . 60.9(5) ?
C116 O12 Li4 Li14 . . . . 130.8(5) ?
Li3A O12 Li4 Li14 . . . . -10.7(5) ?
Li13 O12 Li4 Li14 . . . . 50.2(4) ?
C1 O2 Li4 O12 . . . . 133.5(3) ?
Li2A O2 Li4 O12 . . . . -33.7(7) ?
Li5 O2 Li4 O12 . . . . -106.8(3) ?
Li5A O2 Li4 O12 . . . . -125.8(8) ?
Li3 O2 Li4 O12 . . . . 3.47(17) ?
Li2 O2 Li4 O12 . . . . -38.7(3) ?
C1 O2 Li4 O10 . . . . -119.3(3) ?
Li2A O2 Li4 O10 . . . . 73.5(7) ?
Li5 O2 Li4 O10 . . . . 0.4(3) ?
Li5A O2 Li4 O10 . . . . -18.6(8) ?
Li3 O2 Li4 O10 . . . . 110.7(2) ?
Li2 O2 Li4 O10 . . . . 68.5(3) ?
C1 O2 Li4 Li10 . . . . -174.7(3) ?
Li5 O2 Li4 Li10 . . . . -55.0(3) ?
Li3 O2 Li4 Li10 . . . . 55.3(2) ?
Li2 O2 Li4 Li10 . . . . 13.1(3) ?
C1 O2 Li4 Li3 . . . . 130.1(3) ?
Li5 O2 Li4 Li3 . . . . -110.3(2) ?
Li2 O2 Li4 Li3 . . . . -42.2(2) ?
C1 O2 Li4 Li13 . . . . -161.5(5) ?
Li2A O2 Li4 Li13 . . . . 31.3(8) ?
Li5A O2 Li4 Li13 . . . . -60.8(9) ?
C1 O2 Li4 Li5A . . . . -100.7(8) ?
Li2A O2 Li4 Li5A . . . . 92.1(10) ?
C1 O2 Li4 Li5 . . . . -119.7(4) ?
Li3 O2 Li4 Li5 . . . . 110.3(2) ?
Li2 O2 Li4 Li5 . . . . 68.1(3) ?
C1 O2 Li4 Li2A . . . . 167.2(8) ?
Li5A O2 Li4 Li2A . . . . -92.1(10) ?
C1 O2 Li4 Li3A . . . . 165.7(4) ?
Li2A O2 Li4 Li3A . . . . -1.6(7) ?
Li5A O2 Li4 Li3A . . . . -93.6(8) ?
C1 O2 Li4 Li14 . . . . -141.7(4) ?
Li2A O2 Li4 Li14 . . . . 51.0(7) ?
Li5A O2 Li4 Li14 . . . . -41.1(8) ?
C70 O7 Li6 O5 . . . . -88.3(6) ?
Li3A O7 Li6 O5 . . . . 92.7(6) ?
Li10 O7 Li6 O5 . . . . 49.8(3) ?
Li7 O7 Li6 O5 . . . . 123.9(3) ?
Li14 O7 Li6 O5 . . . . -6.5(4) ?
C70 O7 Li6 O4 . . . . 155.8(5) ?
Li3A O7 Li6 O4 . . . . -23.2(5) ?
Li10 O7 Li6 O4 . . . . -66.1(2) ?
Li7 O7 Li6 O4 . . . . 8.00(19) ?
Li14 O7 Li6 O4 . . . . -122.5(4) ?
C70 O7 Li6 Li14 . . . . -81.8(7) ?
Li3A O7 Li6 Li14 . . . . 99.2(6) ?
C70 O7 Li6 Li3A . . . . 179.0(8) ?
Li14 O7 Li6 Li3A . . . . -99.2(6) ?
C70 O7 Li6 Li7 . . . . 147.8(6) ?
Li10 O7 Li6 Li7 . . . . -74.1(2) ?
C70 O7 Li6 Li2A . . . . -147.2(7) ?
Li3A O7 Li6 Li2A . . . . 33.8(7) ?
Li14 O7 Li6 Li2A . . . . -65.4(6) ?
C70 O7 Li6 Li2 . . . . -147.3(5) ?
Li10 O7 Li6 Li2 . . . . -9.2(4) ?
Li7 O7 Li6 Li2 . . . . 64.9(3) ?
C70 O7 Li6 Li10 . . . . -138.1(6) ?
Li7 O7 Li6 Li10 . . . . 74.1(2) ?
C70 O7 Li6 Li5 . . . . -103.6(6) ?
Li10 O7 Li6 Li5 . . . . 34.5(2) ?
Li7 O7 Li6 Li5 . . . . 108.6(2) ?
C70 O7 Li6 Li3 . . . . -166.2(5) ?
Li10 O7 Li6 Li3 . . . . -28.1(2) ?
Li7 O7 Li6 Li3 . . . . 46.04(18) ?
C47 O5 Li6 O7 . . . . 112.6(4) ?
Li2 O5 Li6 O7 . . . . -117.2(3) ?
Li5 O5 Li6 O7 . . . . -26.8(3) ?
Li2A O5 Li6 O7 . . . . -96.1(6) ?
Li14 O5 Li6 O7 . . . . 6.3(4) ?
Li5A O5 Li6 O7 . . . . -27.3(7) ?
C47 O5 Li6 O4 . . . . -137.1(3) ?
Li2 O5 Li6 O4 . . . . -6.9(3) ?
Li5 O5 Li6 O4 . . . . 83.5(3) ?
Li2A O5 Li6 O4 . . . . 14.2(6) ?
Li14 O5 Li6 O4 . . . . 116.6(4) ?
Li5A O5 Li6 O4 . . . . 83.0(6) ?
C47 O5 Li6 Li14 . . . . 106.3(5) ?
Li2A O5 Li6 Li14 . . . . -102.4(7) ?
Li5A O5 Li6 Li14 . . . . -33.6(7) ?
C47 O5 Li6 Li3A . . . . 164.1(5) ?
Li2A O5 Li6 Li3A . . . . -44.6(7) ?
Li14 O5 Li6 Li3A . . . . 57.8(5) ?
Li5A O5 Li6 Li3A . . . . 24.2(8) ?
C47 O5 Li6 Li7 . . . . -175.9(3) ?
Li2 O5 Li6 Li7 . . . . -45.7(4) ?
Li5 O5 Li6 Li7 . . . . 44.7(4) ?
C47 O5 Li6 Li2A . . . . -151.2(7) ?
Li14 O5 Li6 Li2A . . . . 102.4(7) ?
Li5A O5 Li6 Li2A . . . . 68.8(9) ?
C47 O5 Li6 Li2 . . . . -130.2(4) ?
Li5 O5 Li6 Li2 . . . . 90.4(3) ?
C47 O5 Li6 Li10 . . . . 141.9(3) ?
Li2 O5 Li6 Li10 . . . . -87.9(2) ?
Li5 O5 Li6 Li10 . . . . 2.5(3) ?
C47 O5 Li6 Li5 . . . . 139.4(5) ?
Li2 O5 Li6 Li5 . . . . -90.4(3) ?
C47 O5 Li6 Li3 . . . . -164.7(4) ?
Li2 O5 Li6 Li3 . . . . -34.6(2) ?
Li5 O5 Li6 Li3 . . . . 55.8(2) ?
C1 O1 Li8 O6 . . . . 76.7(3) ?
Li2 O1 Li8 O6 . . . . -25.4(4) ?
Li1 O1 Li8 O6 . . . . -113.3(5) ?
Li2A O1 Li8 O6 . . . . -3.9(7) ?
Li2 O1 Li8 C1 . . . . -102.1(2) ?
Li1 O1 Li8 C1 . . . . 170.1(6) ?
Li2A O1 Li8 C1 . . . . -80.6(6) ?
C1 O1 Li8 C47 . . . . 103.18(16) ?
Li2 O1 Li8 C47 . . . . 1.1(3) ?
Li1 O1 Li8 C47 . . . . -86.7(5) ?
Li2A O1 Li8 C47 . . . . 22.6(6) ?
C1 O1 Li8 C2 . . . . -28.65(9) ?
Li2 O1 Li8 C2 . . . . -130.7(2) ?
Li1 O1 Li8 C2 . . . . 141.4(6) ?
Li2A O1 Li8 C2 . . . . -109.2(6) ?
C1 O1 Li8 Li5A . . . . 42.9(5) ?
Li1 O1 Li8 Li5A . . . . -147.1(7) ?
Li2A O1 Li8 Li5A . . . . -37.7(8) ?
C1 O1 Li8 Li2 . . . . 102.1(2) ?
Li1 O1 Li8 Li2 . . . . -87.8(6) ?
C1 O1 Li8 Li5 . . . . 54.96(18) ?
Li2 O1 Li8 Li5 . . . . -47.1(3) ?
Li1 O1 Li8 Li5 . . . . -135.0(5) ?
C1 O1 Li8 Li2A . . . . 80.6(6) ?
Li1 O1 Li8 Li2A . . . . -109.3(8) ?
C47 O6 Li8 O1 . . . . 56.0(3) ?
Li9 O6 Li8 O1 . . . . -115.4(4) ?
Li5 O6 Li8 O1 . . . . -32.3(4) ?
Li5A O6 Li8 O1 . . . . -50.4(8) ?
C47 O6 Li8 C1 . . . . 93.0(2) ?
Li9 O6 Li8 C1 . . . . -78.3(4) ?
Li5 O6 Li8 C1 . . . . 4.8(3) ?
Li5A O6 Li8 C1 . . . . -13.4(8) ?
Li9 O6 Li8 C47 . . . . -171.3(4) ?
Li5 O6 Li8 C47 . . . . -88.3(2) ?
Li5A O6 Li8 C47 . . . . -106.4(8) ?
C47 O6 Li8 C2 . . . . 121.5(2) ?
Li9 O6 Li8 C2 . . . . -49.8(4) ?
Li5 O6 Li8 C2 . . . . 33.2(3) ?
Li5A O6 Li8 C2 . . . . 15.1(8) ?
C47 O6 Li8 Li5A . . . . 106.4(8) ?
Li9 O6 Li8 Li5A . . . . -64.9(8) ?
C47 O6 Li8 Li2 . . . . 39.5(2) ?
Li9 O6 Li8 Li2 . . . . -131.9(3) ?
Li5 O6 Li8 Li2 . . . . -48.8(3) ?
C47 O6 Li8 Li5 . . . . 88.3(2) ?
Li9 O6 Li8 Li5 . . . . -83.1(4) ?
C47 O6 Li8 Li2A . . . . 53.5(4) ?
Li9 O6 Li8 Li2A . . . . -117.9(5) ?
Li5A O6 Li8 Li2A . . . . -53.0(8) ?
C93 O9 Li9 O6 . . . . -131.9(7) ?
Li5A O9 Li9 O6 . . . . -14.1(9) ?
Li5 O9 Li9 O6 . . . . 6.0(3) ?
Li14 O9 Li9 O6 . . . . 60.0(4) ?
C93 O9 Li9 Li5A . . . . -117.8(12) ?
Li14 O9 Li9 Li5A . . . . 74.1(10) ?
C93 O9 Li9 Li5 . . . . -137.9(8) ?
C93 O9 Li9 C47 . . . . -159.0(7) ?
Li5A O9 Li9 C47 . . . . -41.2(9) ?
Li5 O9 Li9 C47 . . . . -21.1(2) ?
Li14 O9 Li9 C47 . . . . 32.9(4) ?
C93 O9 Li9 Li14 . . . . 168.1(9) ?
Li5A O9 Li9 Li14 . . . . -74.1(10) ?
C116 O11 Li11 O8 . . . . -75.2(2) ?
Li7 O11 Li11 O8 . . . . 50.1(3) ?
Li3A O11 Li11 O8 . . . . 17.8(5) ?
Li7A O11 Li11 O8 . . . . 76.8(8) ?
Li10 O11 Li11 O8 . . . . -11.2(2) ?
C116 O11 Li11 C70 . . . . -105.64(18) ?
Li7 O11 Li11 C70 . . . . 19.7(3) ?
Li3A O11 Li11 C70 . . . . -12.6(5) ?
Li7A O11 Li11 C70 . . . . 46.4(7) ?
Li10 O11 Li11 C70 . . . . -41.61(16) ?
C116 O11 Li11 Li13 . . . . -45.8(3) ?
Li3A O11 Li11 Li13 . . . . 47.2(5) ?
Li7A O11 Li11 Li13 . . . . 106.2(7) ?
C116 O11 Li11 Li3A . . . . -93.1(5) ?
Li7A O11 Li11 Li3A . . . . 59.0(8) ?
Li7 O11 Li11 C116 . . . . 125.4(3) ?
Li3A O11 Li11 C116 . . . . 93.1(5) ?
Li7A O11 Li11 C116 . . . . 152.0(7) ?
Li10 O11 Li11 C116 . . . . 64.04(17) ?
C116 O11 Li11 Li10 . . . . -64.04(17) ?
Li7 O11 Li11 Li10 . . . . 61.3(2) ?
C116 O11 Li11 C137 . . . . 27.5(3) ?
Li7 O11 Li11 C137 . . . . 152.8(2) ?
Li3A O11 Li11 C137 . . . . 120.5(5) ?
Li7A O11 Li11 C137 . . . . 179.5(7) ?
Li10 O11 Li11 C137 . . . . 91.5(2) ?
C116 O11 Li11 Li7 . . . . -125.4(3) ?
Li10 O11 Li11 Li7 . . . . -61.3(2) ?
C100 C95 C96 C97 . . . . -88.1(2) ?
C94 C95 C96 C97 . . . . 30.7(2) ?
C102 C95 C96 C97 . . . . 148.76(17) ?
N5 C97 C96 C95 . . . . -28.7(2) ?
C98 C97 C96 C95 . . . . 90.8(2) ?
C99 C97 C96 C95 . . . . -149.04(19) ?
C47 O5 Li2 O3 . . . . 159.9(7) ?
Li6 O5 Li2 O3 . . . . 0.1(7) ?
Li5 O5 Li2 O3 . . . . -110.6(7) ?
C47 O5 Li2 O1 . . . . -39.2(4) ?
Li6 O5 Li2 O1 . . . . 161.0(4) ?
Li5 O5 Li2 O1 . . . . 50.3(4) ?
C47 O5 Li2 O2 . . . . -98.1(2) ?
Li6 O5 Li2 O2 . . . . 102.08(19) ?
Li5 O5 Li2 O2 . . . . -8.6(3) ?
C47 O5 Li2 Li3 . . . . -147.7(2) ?
Li6 O5 Li2 Li3 . . . . 52.6(3) ?
Li5 O5 Li2 Li3 . . . . -58.1(3) ?
C47 O5 Li2 Li1 . . . . -27.(2) ?
Li6 O5 Li2 Li1 . . . . 173.(2) ?
Li5 O5 Li2 Li1 . . . . 62.(2) ?
C47 O5 Li2 C24 . . . . 148.4(3) ?
Li6 O5 Li2 C24 . . . . -11.4(3) ?
Li5 O5 Li2 C24 . . . . -122.1(4) ?
C47 O5 Li2 O4 . . . . 164.87(15) ?
Li6 O5 Li2 O4 . . . . 5.09(19) ?
Li5 O5 Li2 O4 . . . . -105.6(3) ?
C47 O5 Li2 C1 . . . . -69.9(3) ?
Li6 O5 Li2 C1 . . . . 130.3(2) ?
Li5 O5 Li2 C1 . . . . 19.6(3) ?
Li6 O5 Li2 C47 . . . . -159.78(19) ?
Li5 O5 Li2 C47 . . . . 89.5(3) ?
C47 O5 Li2 Li6 . . . . 159.78(19) ?
Li5 O5 Li2 Li6 . . . . -110.7(3) ?
C47 O5 Li2 Li5 . . . . -89.5(3) ?
Li6 O5 Li2 Li5 . . . . 110.7(3) ?
C24 O4 Li7 O11 . . . . -64.4(6) ?
Li6 O4 Li7 O11 . . . . 130.3(4) ?
Li3 O4 Li7 O11 . . . . 22.7(4) ?
Li2 O4 Li7 O11 . . . . 70.9(5) ?
C24 O4 Li7 O7 . . . . 173.42(17) ?
Li6 O4 Li7 O7 . . . . 8.18(19) ?
Li3 O4 Li7 O7 . . . . -99.5(2) ?
Li2 O4 Li7 O7 . . . . -51.3(4) ?
C24 O4 Li7 Li10 . . . . -136.1(2) ?
Li6 O4 Li7 Li10 . . . . 58.69(19) ?
Li3 O4 Li7 Li10 . . . . -49.0(2) ?
Li2 O4 Li7 Li10 . . . . -0.8(4) ?
C24 O4 Li7 Li6 . . . . 165.2(3) ?
Li3 O4 Li7 Li6 . . . . -107.66(18) ?
Li2 O4 Li7 Li6 . . . . -59.4(3) ?
C24 O4 Li7 C116 . . . . -76.4(3) ?
Li6 O4 Li7 C116 . . . . 118.3(2) ?
Li3 O4 Li7 C116 . . . . 10.7(2) ?
Li2 O4 Li7 C116 . . . . 58.9(4) ?
C24 O4 Li7 Li11 . . . . -127.3(6) ?
Li6 O4 Li7 Li11 . . . . 67.5(7) ?
Li3 O4 Li7 Li11 . . . . -40.2(7) ?
Li2 O4 Li7 Li11 . . . . 8.0(8) ?
C24 O4 Li7 Li3 . . . . -87.1(3) ?
Li6 O4 Li7 Li3 . . . . 107.66(18) ?
Li2 O4 Li7 Li3 . . . . 48.2(3) ?
C116 O11 Li7 O4 . . . . -26.6(5) ?
Li11 O11 Li7 O4 . . . . -149.9(4) ?
Li10 O11 Li7 O4 . . . . -83.2(4) ?
C116 O11 Li7 O7 . . . . 88.6(2) ?
Li11 O11 Li7 O7 . . . . -34.8(3) ?
Li10 O11 Li7 O7 . . . . 31.91(19) ?
C116 O11 Li7 Li10 . . . . 56.6(2) ?
Li11 O11 Li7 Li10 . . . . -66.7(2) ?
C116 O11 Li7 Li6 . . . . 48.7(4) ?
Li11 O11 Li7 Li6 . . . . -74.7(4) ?
Li10 O11 Li7 Li6 . . . . -7.9(3) ?
Li11 O11 Li7 C116 . . . . -123.4(3) ?
Li10 O11 Li7 C116 . . . . -56.6(2) ?
C116 O11 Li7 Li11 . . . . 123.4(3) ?
Li10 O11 Li7 Li11 . . . . 66.7(2) ?
C116 O11 Li7 Li3 . . . . -9.9(2) ?
Li11 O11 Li7 Li3 . . . . -133.2(2) ?
Li10 O11 Li7 Li3 . . . . -66.52(17) ?
C116 O12 Li10 O10 . . . . -142.65(16) ?
Li4 O12 Li10 O10 . . . . 15.31(16) ?
Li3 O12 Li10 O10 . . . . 96.6(2) ?
C116 O12 Li10 O8 . . . . -22.8(4) ?
Li4 O12 Li10 O8 . . . . 135.2(3) ?
Li3 O12 Li10 O8 . . . . -143.5(3) ?
C116 O12 Li10 O7 . . . . 75.1(3) ?
Li4 O12 Li10 O7 . . . . -126.9(3) ?
Li3 O12 Li10 O7 . . . . -45.6(3) ?
C116 O12 Li10 Li12 . . . . -100.2(3) ?
Li4 O12 Li10 Li12 . . . . 57.8(3) ?
Li3 O12 Li10 Li12 . . . . 139.1(3) ?
C116 O12 Li10 C70 . . . . 28.9(4) ?
Li4 O12 Li10 C70 . . . . -173.1(4) ?
Li3 O12 Li10 C70 . . . . -91.8(4) ?
C116 O12 Li10 Li4 . . . . -157.96(18) ?
Li3 O12 Li10 Li4 . . . . 81.31(18) ?
C116 O12 Li10 Li7 . . . . 59.60(17) ?
Li4 O12 Li10 Li7 . . . . -142.43(17) ?
Li3 O12 Li10 Li7 . . . . -61.1(2) ?
Li4 O12 Li10 C116 . . . . 157.96(18) ?
Li3 O12 Li10 C116 . . . . -120.7(2) ?
C116 O12 Li10 O11 . . . . 19.06(12) ?
Li4 O12 Li10 O11 . . . . 177.02(14) ?
Li3 O12 Li10 O11 . . . . -101.67(16) ?
C116 O12 Li10 Li11 . . . . -5.7(2) ?
Li4 O12 Li10 Li11 . . . . 152.28(19) ?
Li3 O12 Li10 Li11 . . . . -126.4(2) ?
C116 O12 Li10 Li3 . . . . 120.7(2) ?
Li4 O12 Li10 Li3 . . . . -81.31(18) ?
N5 C97 C96A C95 . . . . 37.6(10) ?
C99A C97 C96A C95 . . . . -85.5(13) ?
C98A C97 C96A C95 . . . . 160.1(9) ?
C100 C95 C96A C97 . . . . -143.4(10) ?
C94 C95 C96A C97 . . . . -34.6(10) ?
C102 C95 C96A C97 . . . . 104.9(8) ?
C1 O2 Li2A O3 . . . . -77.8(9) ?
Li4 O2 Li2A O3 . . . . 95.6(9) ?
Li5A O2 Li2A O3 . . . . -176.6(12) ?
C1 O2 Li2A O5 . . . . 102.6(7) ?
Li4 O2 Li2A O5 . . . . -84.1(9) ?
Li5A O2 Li2A O5 . . . . 3.7(10) ?
C1 O2 Li2A O1 . . . . 0.3(4) ?
Li4 O2 Li2A O1 . . . . 173.60(15) ?
Li5A O2 Li2A O1 . . . . -98.6(8) ?
Li4 O2 Li2A C1 . . . . 173.3(4) ?
Li5A O2 Li2A C1 . . . . -98.9(8) ?
C1 O2 Li2A O4 . . . . -154.0(9) ?
Li4 O2 Li2A O4 . . . . 19.3(12) ?
Li5A O2 Li2A O4 . . . . 107.1(12) ?
C1 O2 Li2A C24 . . . . -111.8(11) ?
Li4 O2 Li2A C24 . . . . 61.6(12) ?
Li5A O2 Li2A C24 . . . . 149.4(13) ?
C1 O2 Li2A Li6 . . . . 150.0(9) ?
Li4 O2 Li2A Li6 . . . . -36.6(12) ?
Li5A O2 Li2A Li6 . . . . 51.1(12) ?
C1 O2 Li2A Li1 . . . . -40.9(5) ?
Li4 O2 Li2A Li1 . . . . 132.5(3) ?
Li5A O2 Li2A Li1 . . . . -139.8(9) ?
C1 O2 Li2A Li5A . . . . 98.9(8) ?
Li4 O2 Li2A Li5A . . . . -87.8(8) ?
C1 O2 Li2A Li8 . . . . 37.7(2) ?
Li4 O2 Li2A Li8 . . . . -149.0(3) ?
Li5A O2 Li2A Li8 . . . . -61.2(8) ?
C1 O2 Li2A Li4 . . . . -173.3(4) ?
Li5A O2 Li2A Li4 . . . . 87.8(8) ?
C70 O7 Li3A O11 . . . . -27.8(12) ?
Li6 O7 Li3A O11 . . . . 151.8(10) ?
Li14 O7 Li3A O11 . . . . -138.4(10) ?
C70 O7 Li3A O12 . . . . 77.1(12) ?
Li6 O7 Li3A O12 . . . . -103.2(11) ?
Li14 O7 Li3A O12 . . . . -33.4(12) ?
C70 O7 Li3A O4 . . . . -157.7(3) ?
Li6 O7 Li3A O4 . . . . 21.9(5) ?
Li14 O7 Li3A O4 . . . . 91.7(6) ?
C70 O7 Li3A C116 . . . . 16.8(19) ?
Li6 O7 Li3A C116 . . . . -163.6(17) ?
Li14 O7 Li3A C116 . . . . -93.8(17) ?
C70 O7 Li3A Li7A . . . . -109.8(9) ?
Li6 O7 Li3A Li7A . . . . 69.8(10) ?
Li14 O7 Li3A Li7A . . . . 139.6(10) ?
C70 O7 Li3A Li6 . . . . -179.6(3) ?
Li14 O7 Li3A Li6 . . . . 69.8(4) ?
Li6 O7 Li3A C70 . . . . 179.6(3) ?
Li14 O7 Li3A C70 . . . . -110.6(4) ?
C70 O7 Li3A Li13 . . . . 51.5(6) ?
Li6 O7 Li3A Li13 . . . . -128.9(5) ?
Li14 O7 Li3A Li13 . . . . -59.1(6) ?
C70 O7 Li3A O8 . . . . 20.0(3) ?
Li6 O7 Li3A O8 . . . . -160.34(18) ?
Li14 O7 Li3A O8 . . . . -90.5(4) ?
C70 O7 Li3A Li11 . . . . -9.6(5) ?
Li6 O7 Li3A Li11 . . . . 170.1(4) ?
Li14 O7 Li3A Li11 . . . . -120.1(5) ?
C70 O7 Li3A Li14 . . . . 110.6(4) ?
Li6 O7 Li3A Li14 . . . . -69.8(4) ?
C116 O11 Li3A O7 . . . . 140.4(10) ?
Li11 O11 Li3A O7 . . . . 26.6(10) ?
Li7A O11 Li3A O7 . . . . -121.1(11) ?
C116 O11 Li3A O12 . . . . 2.8(3) ?
Li11 O11 Li3A O12 . . . . -111.1(3) ?
Li7A O11 Li3A O12 . . . . 101.2(5) ?
C116 O11 Li3A O4 . . . . -97.5(6) ?
Li11 O11 Li3A O4 . . . . 148.7(6) ?
Li7A O11 Li3A O4 . . . . 0.9(6) ?
Li11 O11 Li3A C116 . . . . -113.8(2) ?
Li7A O11 Li3A C116 . . . . 98.4(4) ?
C116 O11 Li3A Li7A . . . . -98.4(4) ?
Li11 O11 Li3A Li7A . . . . 147.7(4) ?
C116 O11 Li3A Li6 . . . . -143.3(18) ?
Li11 O11 Li3A Li6 . . . . 102.9(18) ?
Li7A O11 Li3A Li6 . . . . -44.9(18) ?
C116 O11 Li3A C70 . . . . 126.8(4) ?
Li11 O11 Li3A C70 . . . . 12.9(5) ?
Li7A O11 Li3A C70 . . . . -134.8(7) ?
C116 O11 Li3A Li13 . . . . 63.6(4) ?
Li11 O11 Li3A Li13 . . . . -50.2(4) ?
Li7A O11 Li3A Li13 . . . . 162.1(6) ?
C116 O11 Li3A O8 . . . . 101.9(3) ?
Li11 O11 Li3A O8 . . . . -12.0(3) ?
Li7A O11 Li3A O8 . . . . -159.7(6) ?
C116 O11 Li3A Li11 . . . . 113.8(2) ?
Li7A O11 Li3A Li11 . . . . -147.7(4) ?
C116 O11 Li3A Li14 . . . . 69.3(13) ?
Li11 O11 Li3A Li14 . . . . -44.5(13) ?
Li7A O11 Li3A Li14 . . . . 167.8(14) ?
C93 O9 Li5A O2 . . . . -22.(3) ?
Li9 O9 Li5A O2 . . . . 170.(3) ?
Li14 O9 Li5A O2 . . . . 62.(3) ?
C93 O9 Li5A O6 . . . . -179.3(7) ?
Li9 O9 Li5A O6 . . . . 12.9(8) ?
Li14 O9 Li5A O6 . . . . -94.6(10) ?
C93 O9 Li5A Li9 . . . . 167.8(2) ?
Li14 O9 Li5A Li9 . . . . -107.6(4) ?
Li9 O9 Li5A C93 . . . . -167.8(2) ?
Li14 O9 Li5A C93 . . . . 84.6(5) ?
C93 O9 Li5A Li14 . . . . -84.6(5) ?
Li9 O9 Li5A Li14 . . . . 107.6(4) ?
C93 O9 Li5A O10 . . . . -23.3(4) ?
Li9 O9 Li5A O10 . . . . 168.9(3) ?
Li14 O9 Li5A O10 . . . . 61.4(4) ?
C93 O9 Li5A O5 . . . . -121.0(7) ?
Li9 O9 Li5A O5 . . . . 71.2(7) ?
Li14 O9 Li5A O5 . . . . -36.4(7) ?
C93 O9 Li5A C1 . . . . 53.(8) ?
Li9 O9 Li5A C1 . . . . -115.(8) ?
Li14 O9 Li5A C1 . . . . 137.(8) ?
C93 O9 Li5A Li4 . . . . -13.4(10) ?
Li9 O9 Li5A Li4 . . . . 178.8(9) ?
Li14 O9 Li5A Li4 . . . . 71.3(9) ?
C93 O9 Li5A C47 . . . . -150.8(6) ?
Li9 O9 Li5A C47 . . . . 41.4(7) ?
Li14 O9 Li5A C47 . . . . -66.1(8) ?
C93 O9 Li5A Li2A . . . . -90.2(16) ?
Li9 O9 Li5A Li2A . . . . 102.0(16) ?
Li14 O9 Li5A Li2A . . . . -5.5(15) ?
C70 O8 Li13 O10 . . . . -47.8(12) ?
Li11 O8 Li13 O10 . . . . -156.3(9) ?
Li3A O8 Li13 O10 . . . . -89.9(10) ?
C70 O8 Li13 O12 . . . . 64.4(8) ?
Li11 O8 Li13 O12 . . . . -44.1(6) ?
Li3A O8 Li13 O12 . . . . 22.3(5) ?
C70 O8 Li13 Li3A . . . . 42.1(6) ?
Li11 O8 Li13 Li3A . . . . -66.4(4) ?
C70 O8 Li13 Li4 . . . . 23.2(17) ?
Li11 O8 Li13 Li4 . . . . -85.3(14) ?
Li3A O8 Li13 Li4 . . . . -18.9(13) ?
C70 O8 Li13 Li11 . . . . 108.5(4) ?
Li3A O8 Li13 Li11 . . . . 66.4(4) ?
Li11 O8 Li13 C70 . . . . -108.5(4) ?
Li3A O8 Li13 C70 . . . . -42.1(6) ?
C70 O8 Li13 Li14 . . . . -24.7(6) ?
Li11 O8 Li13 Li14 . . . . -133.3(4) ?
Li3A O8 Li13 Li14 . . . . -66.8(5) ?
C93 O10 Li13 O8 . . . . -53.6(13) ?
Li4 O10 Li13 O8 . . . . 138.5(10) ?
Li14 O10 Li13 O8 . . . . 30.2(10) ?
Li5A O10 Li13 O8 . . . . 72.6(15) ?
C93 O10 Li13 O12 . . . . -179.1(3) ?
Li4 O10 Li13 O12 . . . . 13.1(3) ?
Li14 O10 Li13 O12 . . . . -95.2(4) ?
Li5A O10 Li13 O12 . . . . -52.8(11) ?
C93 O10 Li13 Li3A . . . . -132.1(5) ?
Li4 O10 Li13 Li3A . . . . 60.1(5) ?
Li14 O10 Li13 Li3A . . . . -48.3(6) ?
Li5A O10 Li13 Li3A . . . . -5.9(13) ?
C93 O10 Li13 Li4 . . . . 167.8(5) ?
Li14 O10 Li13 Li4 . . . . -108.3(4) ?
Li5A O10 Li13 Li4 . . . . -66.0(10) ?
C93 O10 Li13 Li11 . . . . -125.7(19) ?
Li4 O10 Li13 Li11 . . . . 66.(2) ?
Li14 O10 Li13 Li11 . . . . -42.(2) ?
Li5A O10 Li13 Li11 . . . . 1.(3) ?
C93 O10 Li13 C70 . . . . -73.4(8) ?
Li4 O10 Li13 C70 . . . . 118.7(5) ?
Li14 O10 Li13 C70 . . . . 10.4(6) ?
Li5A O10 Li13 C70 . . . . 52.8(12) ?
C93 O10 Li13 Li14 . . . . -83.8(6) ?
Li4 O10 Li13 Li14 . . . . 108.3(4) ?
Li5A O10 Li13 Li14 . . . . 42.4(11) ?



