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

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

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 2013038'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 N2 O4'
_chemical_formula_weight         406.47

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2054(3)
_cell_length_b                   10.1555(5)
_cell_length_c                   16.7307(9)
_cell_angle_alpha                83.350(4)
_cell_angle_beta                 80.041(4)
_cell_angle_gamma                76.055(4)
_cell_volume                     1004.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.97(10)
_cell_measurement_reflns_used    6050
_cell_measurement_theta_min      4.4720
_cell_measurement_theta_max      72.3250

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.97(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            14973
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.500
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3652
_reflns_number_gt                2918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.0721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3652
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2755(6) 0.9288(4) 1.1467(2) 0.0365(8) Uani 1 1 d . . . . .
H1A H -0.228902 0.877923 1.195171 0.055 Uiso 1 1 calc R U . . .
H1B H -0.431537 0.932440 1.146729 0.055 Uiso 1 1 calc R U . . .
H1C H -0.253514 1.019567 1.144928 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0792(5) 0.8507(3) 1.06830(18) 0.0251(7) Uani 1 1 d . . . . .
C3 C 0.2027(5) 0.7729(3) 0.99740(17) 0.0232(6) Uani 1 1 d . . . . .
C4 C 0.4338(5) 0.7299(3) 0.98851(18) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.513403 0.750629 1.025805 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5451(5) 0.6556(3) 0.92340(19) 0.0259(7) Uani 1 1 d . . . . .
H5 H 0.700283 0.624313 0.917258 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4246(5) 0.6277(3) 0.86716(17) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.0942(5) 0.7414(3) 0.93849(19) 0.0283(7) Uani 1 1 d . . . . .
H7 H -0.061211 0.770863 0.943887 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5350(5) 0.5538(3) 0.79147(17) 0.0173(6) Uani 1 1 d . . . . .
C9 C 0.4259(5) 0.4344(3) 0.78510(17) 0.0176(6) Uani 1 1 d . . . . .
H9A H 0.451961 0.367642 0.830803 0.021 Uiso 1 1 calc R U . . .
H9B H 0.265032 0.467849 0.787108 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5256(5) 0.3675(3) 0.70521(17) 0.0184(6) Uani 1 1 d . . . . .
H10 H 0.454078 0.292623 0.701801 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4860(4) 0.4716(3) 0.63214(16) 0.0163(6) Uani 1 1 d . . . . .
H11A H 0.326010 0.506099 0.632150 0.020 Uiso 1 1 calc R U . . .
H11B H 0.548830 0.428047 0.582019 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5976(4) 0.5910(3) 0.63649(16) 0.0160(6) Uani 1 1 d . . . . .
C13 C 0.4936(4) 0.6571(3) 0.71725(16) 0.0161(6) Uani 1 1 d . . . . .
H13A H 0.333275 0.691272 0.717954 0.019 Uiso 1 1 calc R U . . .
H13B H 0.558896 0.733509 0.720773 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7890(5) 0.4983(3) 0.78858(17) 0.0190(6) Uani 1 1 d . . . . .
H14A H 0.860411 0.572243 0.791776 0.023 Uiso 1 1 calc R U . . .
H14B H 0.817457 0.432988 0.834792 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8882(5) 0.4297(3) 0.70942(17) 0.0180(6) Uani 1 1 d . . . . .
H15 H 1.050027 0.394140 0.708673 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7785(5) 0.3116(3) 0.70345(18) 0.0200(6) Uani 1 1 d . . . . .
H16A H 0.842856 0.268455 0.653274 0.024 Uiso 1 1 calc R U . . .
H16B H 0.805653 0.244000 0.748723 0.024 Uiso 1 1 calc R U . . .
C17 C 0.8501(4) 0.5346(3) 0.63680(17) 0.0174(6) Uani 1 1 d . . . . .
H17A H 0.917113 0.492325 0.586550 0.021 Uiso 1 1 calc R U . . .
H17B H 0.921640 0.608399 0.640288 0.021 Uiso 1 1 calc R U . . .
C18 C 0.5453(4) 0.6969(3) 0.56614(16) 0.0154(6) Uani 1 1 d . . . . .
C19 C 0.7118(5) 0.7401(3) 0.50944(17) 0.0193(6) Uani 1 1 d . . . . .
H19 H 0.862305 0.707477 0.515041 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6517(5) 0.8319(3) 0.44462(17) 0.0191(6) Uani 1 1 d . . . . .
H20 H 0.761194 0.860875 0.406052 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4261(5) 0.8799(3) 0.43821(17) 0.0161(6) Uani 1 1 d . . . . .
C22 C 0.2700(5) 0.8354(3) 0.49893(17) 0.0176(6) Uani 1 1 d . . . . .
H22 H 0.118262 0.869941 0.496044 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3600(5) 0.9709(3) 0.36585(17) 0.0175(6) Uani 1 1 d . . . . .
C24 C 0.0600(5) 1.0766(3) 0.29347(17) 0.0227(6) Uani 1 1 d . . . . .
H24A H 0.087994 1.166253 0.289343 0.034 Uiso 1 1 calc R U . . .
H24B H -0.098166 1.083189 0.296709 0.034 Uiso 1 1 calc R U . . .
H24C H 0.138987 1.030545 0.246350 0.034 Uiso 1 1 calc R U . . .
N1 N 0.3261(4) 0.7457(2) 0.56116(14) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.1998(4) 0.6714(3) 0.87449(16) 0.0266(6) Uani 1 1 d . . . . .
O1 O 0.4923(3) 1.0097(2) 0.31214(12) 0.0239(5) Uani 1 1 d . . . . .
O2 O 0.1375(3) 1.0006(2) 0.36608(12) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.1690(4) 0.8958(2) 1.11373(13) 0.0351(6) Uani 1 1 d . . . . .
O4 O -0.1426(4) 0.8629(3) 1.07551(13) 0.0345(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O4 1.457(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O3 1.203(4) . ?
C2 O4 1.338(4) . ?
C2 C3 1.493(4) . ?
C3 C4 1.382(4) . ?
C3 C7 1.390(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.347(4) . ?
C6 C8 1.520(4) . ?
C7 N2 1.338(4) . ?
C7 H7 0.9300 . ?
C8 C14 1.535(4) . ?
C8 C13 1.545(4) . ?
C8 C9 1.545(4) . ?
C9 C10 1.534(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.534(4) . ?
C10 C16 1.532(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.548(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C18 1.523(4) . ?
C12 C17 1.534(4) . ?
C12 C13 1.547(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.531(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.532(4) . ?
C15 C16 1.535(4) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N1 1.344(3) . ?
C18 C19 1.394(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(4) . ?
C21 C23 1.489(4) . ?
C22 N1 1.337(4) . ?
C22 H22 0.9300 . ?
C23 O1 1.206(3) . ?
C23 O2 1.340(3) . ?
C24 O2 1.452(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 O4 124.2(3) . . ?
O3 C2 C3 124.0(3) . . ?
O4 C2 C3 111.8(3) . . ?
C4 C3 C7 117.6(3) . . ?
C4 C3 C2 119.8(3) . . ?
C7 C3 C2 122.6(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.4(3) . . ?
N2 C6 C8 115.3(2) . . ?
C5 C6 C8 123.2(3) . . ?
N2 C7 C3 124.0(3) . . ?
N2 C7 H7 118.0 . . ?
C3 C7 H7 118.0 . . ?
C6 C8 C14 113.3(2) . . ?
C6 C8 C13 107.1(2) . . ?
C14 C8 C13 108.8(2) . . ?
C6 C8 C9 110.6(2) . . ?
C14 C8 C9 108.6(2) . . ?
C13 C8 C9 108.3(2) . . ?
C10 C9 C8 110.2(2) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C16 109.1(2) . . ?
C11 C10 C9 110.4(2) . . ?
C16 C10 C9 109.4(2) . . ?
C11 C10 H10 109.3 . . ?
C16 C10 H10 109.3 . . ?
C9 C10 H10 109.3 . . ?
C10 C11 C12 110.1(2) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C18 C12 C17 113.2(2) . . ?
C18 C12 C13 108.5(2) . . ?
C17 C12 C13 108.9(2) . . ?
C18 C12 C11 109.2(2) . . ?
C17 C12 C11 108.9(2) . . ?
C13 C12 C11 107.9(2) . . ?
C12 C13 C8 111.3(2) . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C8 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C8 110.0(2) . . ?
C15 C14 H14A 109.7 . . ?
C8 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C8 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C17 109.4(2) . . ?
C14 C15 C16 110.5(2) . . ?
C17 C15 C16 109.9(2) . . ?
C14 C15 H15 109.0 . . ?
C17 C15 H15 109.0 . . ?
C16 C15 H15 109.0 . . ?
C10 C16 C15 108.8(2) . . ?
C10 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C10 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C15 C17 C12 109.9(2) . . ?
C15 C17 H17A 109.7 . . ?
C12 C17 H17A 109.7 . . ?
C15 C17 H17B 109.7 . . ?
C12 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N1 C18 C19 121.5(3) . . ?
N1 C18 C12 115.6(2) . . ?
C19 C18 C12 122.8(2) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 117.8(3) . . ?
C20 C21 C23 119.5(3) . . ?
C22 C21 C23 122.7(2) . . ?
N1 C22 C21 123.7(3) . . ?
N1 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
O1 C23 O2 124.1(3) . . ?
O1 C23 C21 123.8(3) . . ?
O2 C23 C21 112.1(2) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 N1 C18 118.3(2) . . ?
C7 N2 C6 117.9(3) . . ?
C23 O2 C24 115.8(2) . . ?
C2 O4 C1 115.5(3) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 2013046'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 N O4'
_chemical_formula_weight         301.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9191(2)
_cell_length_b                   7.49250(10)
_cell_length_c                   13.0292(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0620(10)
_cell_angle_gamma                90
_cell_volume                     1452.76(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    10814
_cell_measurement_theta_min      5.8490
_cell_measurement_theta_max      72.6670

_exptl_crystal_description       rhomboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            13894
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.947
_diffrn_reflns_theta_max         72.682
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2851
_reflns_number_gt                2695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+0.7180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2851
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.91817(7) -0.02311(15) 0.57899(8) 0.0146(2) Uani 1 1 d . . . . .
C2 C 0.90214(7) 0.17422(15) 0.56478(8) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.94990(7) 0.29587(15) 0.62738(9) 0.0169(2) Uani 1 1 d . . . . .
H3 H 0.991393 0.257904 0.679455 0.020 Uiso 1 1 calc R U . . .
C4 C 0.93383(8) 0.47589(15) 0.60989(9) 0.0175(2) Uani 1 1 d . . . . .
H4 H 0.966158 0.558611 0.650836 0.021 Uiso 1 1 calc R U . . .
C5 C 0.83893(7) 0.23637(15) 0.48960(8) 0.0148(2) Uani 1 1 d . . . . .
H5 H 0.805995 0.155786 0.447784 0.018 Uiso 1 1 calc R U . . .
C6 C 0.82489(7) 0.41873(15) 0.47683(8) 0.0140(2) Uani 1 1 d . . . . .
C7 C 0.75689(7) 0.49565(14) 0.39606(8) 0.0137(2) Uani 1 1 d . . . . .
C8 C 0.70076(7) 0.34873(15) 0.33917(9) 0.0162(2) Uani 1 1 d . . . . .
H8A H 0.740278 0.268319 0.305406 0.019 Uiso 1 1 calc R U . . .
H8B H 0.669055 0.280122 0.388320 0.019 Uiso 1 1 calc R U . . .
C9 C 0.63277(8) 0.43153(15) 0.25878(9) 0.0178(2) Uani 1 1 d . . . . .
H9 H 0.597682 0.336100 0.223688 0.021 Uiso 1 1 calc R U . . .
C10 C 0.56891(7) 0.55722(15) 0.31159(9) 0.0170(2) Uani 1 1 d . . . . .
H10A H 0.536514 0.491295 0.361275 0.020 Uiso 1 1 calc R U . . .
H10B H 0.525487 0.608040 0.260860 0.020 Uiso 1 1 calc R U . . .
C11 C 0.69164(7) 0.62151(15) 0.44833(8) 0.0139(2) Uani 1 1 d . . . . .
H11A H 0.725501 0.714384 0.485631 0.017 Uiso 1 1 calc R U . . .
H11B H 0.658810 0.554543 0.497177 0.017 Uiso 1 1 calc R U . . .
C12 C 0.68305(8) 0.53559(17) 0.17967(9) 0.0198(3) Uani 1 1 d . . . . .
H12A H 0.640425 0.587910 0.128604 0.024 Uiso 1 1 calc R U . . .
H12B H 0.721967 0.455560 0.144771 0.024 Uiso 1 1 calc R U . . .
C13 C 0.80680(7) 0.60130(15) 0.31564(8) 0.0157(2) Uani 1 1 d . . . . .
H13A H 0.842272 0.695421 0.349692 0.019 Uiso 1 1 calc R U . . .
H13B H 0.847309 0.522269 0.282366 0.019 Uiso 1 1 calc R U . . .
C14 C 0.73916(8) 0.68296(16) 0.23456(9) 0.0174(2) Uani 1 1 d . . . . .
H14 H 0.771648 0.749299 0.184043 0.021 Uiso 1 1 calc R U . . .
C15 C 0.67710(7) 0.81055(15) 0.28793(9) 0.0166(2) Uani 1 1 d . . . . .
H15A H 0.635395 0.866127 0.237092 0.020 Uiso 1 1 calc R U . . .
H15B H 0.712461 0.903920 0.322871 0.020 Uiso 1 1 calc R U . . .
C16 C 0.62464(7) 0.70720(15) 0.36624(8) 0.0148(2) Uani 1 1 d . . . . .
C17 C 0.56601(7) 0.83491(15) 0.42155(8) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.87374(6) 0.53613(12) 0.53657(7) 0.0153(2) Uani 1 1 d . . . . .
O1 O 0.86728(6) -0.11932(11) 0.51430(6) 0.01932(19) Uani 1 1 d . . . . .
O2 O 0.97230(6) -0.08163(11) 0.64436(7) 0.0215(2) Uani 1 1 d . . . . .
O3 O 0.50900(6) 0.75696(11) 0.48027(7) 0.0221(2) Uani 1 1 d . . . . .
O4 O 0.57247(5) 0.99703(11) 0.41473(6) 0.0203(2) Uani 1 1 d . . . . .
H2 H 0.4788(13) 0.845(3) 0.5136(15) 0.053(5) Uiso 1 1 d . . . . .
H1 H 0.8740(13) -0.249(3) 0.5259(15) 0.058(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.2134(14) . ?
C1 O1 1.3099(14) . ?
C1 C2 1.5071(15) . ?
C2 C3 1.3861(16) . ?
C2 C5 1.3910(15) . ?
C3 C4 1.3860(16) . ?
C3 H3 0.9300 . ?
C4 N1 1.3411(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.3905(16) . ?
C5 H5 0.9300 . ?
C6 N1 1.3530(14) . ?
C6 C7 1.5223(15) . ?
C7 C8 1.5409(15) . ?
C7 C13 1.5459(15) . ?
C7 C11 1.5475(14) . ?
C8 C9 1.5363(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.5306(16) . ?
C9 C10 1.5365(15) . ?
C9 H9 0.9800 . ?
C10 C16 1.5418(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.5504(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.5318(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.5355(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.5316(15) . ?
C14 H14 0.9800 . ?
C15 C16 1.5383(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.5131(15) . ?
C17 O4 1.2223(14) . ?
C17 O3 1.3198(14) . ?
O1 H1 0.99(2) . ?
O3 H2 0.93(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 125.41(10) . . ?
O2 C1 C2 122.19(10) . . ?
O1 C1 C2 112.40(9) . . ?
C3 C2 C5 119.27(10) . . ?
C3 C2 C1 120.15(10) . . ?
C5 C2 C1 120.58(10) . . ?
C4 C3 C2 117.87(10) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
N1 C4 C3 122.94(10) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C6 C5 C2 120.14(10) . . ?
C6 C5 H5 119.9 . . ?
C2 C5 H5 119.9 . . ?
N1 C6 C5 119.97(10) . . ?
N1 C6 C7 117.20(9) . . ?
C5 C6 C7 122.83(10) . . ?
C6 C7 C8 112.02(9) . . ?
C6 C7 C13 109.45(8) . . ?
C8 C7 C13 108.13(9) . . ?
C6 C7 C11 109.62(8) . . ?
C8 C7 C11 108.04(8) . . ?
C13 C7 C11 109.54(9) . . ?
C9 C8 C7 110.46(9) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C12 C9 C8 109.47(9) . . ?
C12 C9 C10 109.78(9) . . ?
C8 C9 C10 110.04(9) . . ?
C12 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C9 C10 C16 108.80(9) . . ?
C9 C10 H10A 109.9 . . ?
C16 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C16 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C7 C11 C16 110.10(8) . . ?
C7 C11 H11A 109.6 . . ?
C16 C11 H11A 109.6 . . ?
C7 C11 H11B 109.6 . . ?
C16 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C9 C12 C14 109.30(9) . . ?
C9 C12 H12A 109.8 . . ?
C14 C12 H12A 109.8 . . ?
C9 C12 H12B 109.8 . . ?
C14 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C7 110.22(9) . . ?
C14 C13 H13A 109.6 . . ?
C7 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C7 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C12 109.51(9) . . ?
C15 C14 C13 108.99(9) . . ?
C12 C14 C13 110.17(9) . . ?
C15 C14 H14 109.4 . . ?
C12 C14 H14 109.4 . . ?
C13 C14 H14 109.4 . . ?
C14 C15 C16 109.83(9) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 109.64(9) . . ?
C17 C16 C10 111.70(9) . . ?
C15 C16 C10 110.10(9) . . ?
C17 C16 C11 107.43(9) . . ?
C15 C16 C11 109.42(9) . . ?
C10 C16 C11 108.48(9) . . ?
O4 C17 O3 122.64(10) . . ?
O4 C17 C16 122.86(10) . . ?
O3 C17 C16 114.47(10) . . ?
C4 N1 C6 119.78(10) . . ?
C1 O1 H1 113.3(12) . . ?
C17 O3 H2 108.1(12) . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_CompoundL1
_database_code_depnum_ccdc_archive 'CCDC 2013040'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 N2 O6'
_chemical_formula_weight         414.45

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0100(3)
_cell_length_b                   16.0496(4)
_cell_length_c                   9.7656(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.610(3)
_cell_angle_gamma                90
_cell_volume                     1973.17(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    6876
_cell_measurement_theta_min      4.4220
_cell_measurement_theta_max      72.6980

_exptl_crystal_description       rhomboids
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.844
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            9428
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.464
_diffrn_reflns_theta_max         72.605
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1938
_reflns_number_gt                1806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+1.6723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1938
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.30702(6) 0.35439(5) -0.01524(8) 0.0168(2) Uani 1 1 d . . . . .
H1 H 0.287457 0.381852 -0.087977 0.025 Uiso 1 1 calc R U . . .
O2 O 0.32033(7) 0.48013(5) 0.08645(8) 0.0201(2) Uani 1 1 d . . . . .
O3 O 0.22043(8) 0.41444(6) -0.25854(9) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.39593(7) 0.23057(6) 0.36079(9) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.36496(8) 0.35984(7) 0.23227(11) 0.0124(3) Uani 1 1 d . . . . .
C6 C 0.42844(8) 0.27345(7) 0.48304(11) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.32866(8) 0.40464(7) 0.09474(11) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.46395(8) 0.22049(7) 0.61606(10) 0.0112(3) Uani 1 1 d . . . . .
C4 C 0.39571(8) 0.40385(7) 0.35845(12) 0.0138(3) Uani 1 1 d . . . . .
H4 H 0.394415 0.461788 0.358348 0.017 Uiso 1 1 calc R U . . .
C3 C 0.36620(8) 0.27331(7) 0.23932(11) 0.0130(3) Uani 1 1 d . . . . .
H3 H 0.345271 0.243488 0.155225 0.016 Uiso 1 1 calc R U . . .
C8 C 0.55792(8) 0.16452(7) 0.60313(11) 0.0126(3) Uani 1 1 d . . . . .
H8A H 0.536493 0.129745 0.519539 0.015 Uiso 1 1 calc R U . . .
H8B H 0.616886 0.199017 0.593380 0.015 Uiso 1 1 calc R U . . .
C5 C 0.42829(8) 0.36039(7) 0.48425(11) 0.0138(3) Uani 1 1 d . . . . .
H5 H 0.450030 0.389043 0.569446 0.017 Uiso 1 1 calc R U . . .
C9 C 0.59280(8) 0.10952(7) 0.73511(11) 0.0135(3) Uani 1 1 d . . . . .
H9 H 0.652076 0.074115 0.725980 0.016 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.27468(9) 0.750000 0.0109(3) Uani 1 2 d S T P . .
H12A H 0.441762 0.310206 0.759072 0.013 Uiso 0.5 1 calc R U P . .
H12B H 0.558237 0.310208 0.740929 0.013 Uiso 0.5 1 calc R U P . .
C11 C 0.62868(8) 0.16450(7) 0.86704(11) 0.0128(3) Uani 1 1 d . . . . .
H11A H 0.687977 0.198989 0.858488 0.015 Uiso 1 1 calc R U . . .
H11B H 0.652207 0.129628 0.950190 0.015 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.05435(9) 0.750000 0.0150(3) Uani 1 2 d S T P . .
H10A H 0.522438 0.018925 0.832642 0.018 Uiso 0.5 1 calc R U P . .
H10B H 0.477564 0.018923 0.667359 0.018 Uiso 0.5 1 calc R U P . .
H20 H 0.1773(15) 0.3761(12) -0.311(2) 0.038(5) Uiso 1 1 d . . . . .
H21 H 0.2518(16) 0.4404(13) -0.310(2) 0.046(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3156(13) . ?
O1 H1 0.8200 . ?
O2 C1 1.2173(14) . ?
O3 H20 0.90(2) . ?
O3 H21 0.83(2) . ?
N1 C3 1.3401(14) . ?
N1 C6 1.3501(14) . ?
C2 C4 1.3888(15) . ?
C2 C3 1.3903(16) . ?
C2 C1 1.4913(14) . ?
C6 C5 1.3955(16) . ?
C6 C7 1.5234(14) . ?
C7 C12 1.5420(13) . ?
C7 C11 1.5451(14) 2_656 ?
C7 C8 1.5477(14) . ?
C4 C5 1.3830(15) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C8 C9 1.5334(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C9 C10 1.5335(13) . ?
C9 C11 1.5340(14) . ?
C9 H9 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
H20 O3 H21 109.3(18) . . ?
C3 N1 C6 118.55(9) . . ?
C4 C2 C3 117.84(9) . . ?
C4 C2 C1 120.58(10) . . ?
C3 C2 C1 121.56(9) . . ?
N1 C6 C5 121.09(9) . . ?
N1 C6 C7 115.44(9) . . ?
C5 C6 C7 123.47(9) . . ?
O2 C1 O1 123.97(10) . . ?
O2 C1 C2 122.85(10) . . ?
O1 C1 C2 113.18(9) . . ?
C6 C7 C12 111.75(9) . . ?
C6 C7 C11 109.79(8) . 2_656 ?
C12 C7 C11 108.42(7) . 2_656 ?
C6 C7 C8 109.27(8) . . ?
C12 C7 C8 108.60(7) . . ?
C11 C7 C8 108.95(9) 2_656 . ?
C5 C4 C2 119.13(10) . . ?
C5 C4 H4 120.4 . . ?
C2 C4 H4 120.4 . . ?
N1 C3 C2 123.53(9) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C9 C8 C7 109.75(8) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C4 C5 C6 119.84(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C8 C9 C10 109.82(8) . . ?
C8 C9 C11 109.73(9) . . ?
C10 C9 C11 109.43(7) . . ?
C8 C9 H9 109.3 . . ?
C10 C9 H9 109.3 . . ?
C11 C9 H9 109.3 . . ?
C7 C12 C7 111.33(12) . 2_656 ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12A 109.4 2_656 . ?
C7 C12 H12B 109.4 . . ?
C7 C12 H12B 109.4 2_656 . ?
H12A C12 H12B 108.0 . . ?
C9 C11 C7 110.11(8) . 2_656 ?
C9 C11 H11A 109.6 . . ?
C7 C11 H11A 109.6 2_656 . ?
C9 C11 H11B 109.6 . . ?
C7 C11 H11B 109.6 2_656 . ?
H11A C11 H11B 108.2 . . ?
C9 C10 C9 109.45(12) . 2_656 ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 2_656 . ?
C9 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 2_656 . ?
H10A C10 H10B 108.2 . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_CuL1
_database_code_depnum_ccdc_archive 'CCDC 2013044'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H32 Cu N2 O7'
_chemical_formula_weight         536.06

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.6690(4)
_cell_length_b                   12.03113(18)
_cell_length_c                   14.5509(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.929(3)
_cell_angle_gamma                90
_cell_volume                     2507.30(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    18589
_cell_measurement_theta_min      4.7270
_cell_measurement_theta_max      72.5960

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_reflns_number            45860
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.800
_diffrn_reflns_theta_max         72.836
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4959
_reflns_number_gt                4186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+7.7562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4959
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1214(2) 0.0523(3) 0.1710(3) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.1964(2) 0.0816(3) 0.2712(3) 0.0233(7) Uani 1 1 d . . . . .
C3 C 0.2260(2) 0.1906(3) 0.2950(3) 0.0245(7) Uani 1 1 d . . . . .
H3 H 0.199520 0.244822 0.246067 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2379(2) -0.0001(3) 0.3424(3) 0.0240(7) Uani 1 1 d . . . . .
H4 H 0.220414 -0.074224 0.328534 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3062(2) 0.0310(3) 0.4352(3) 0.0242(7) Uani 1 1 d . . . . .
H5 H 0.335673 -0.022464 0.483937 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3302(2) 0.1427(3) 0.4546(3) 0.0221(7) Uani 1 1 d . . . . .
C7 C 0.4036(2) 0.1850(3) 0.5541(3) 0.0211(7) Uani 1 1 d . . . . .
C8 C 0.3586(2) 0.2725(3) 0.5985(3) 0.0231(7) Uani 1 1 d . . . . .
H8A H 0.330826 0.331283 0.549779 0.028 Uiso 1 1 calc R U . . .
H8B H 0.309485 0.238019 0.613043 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4460(2) 0.0926(3) 0.6324(3) 0.0236(7) Uani 1 1 d . . . . .
H9A H 0.475093 0.037104 0.606018 0.028 Uiso 1 1 calc R U . . .
H9B H 0.397161 0.056583 0.646257 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4820(2) 0.2403(3) 0.5324(2) 0.0198(7) Uani 1 1 d . . . . .
H10A H 0.455866 0.298726 0.482900 0.024 Uiso 1 1 calc R U . . .
H10B H 0.510636 0.185687 0.504783 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4742(3) 0.2295(3) 0.7730(3) 0.0284(8) Uani 1 1 d . . . . .
H11A H 0.425626 0.195235 0.788556 0.034 Uiso 1 1 calc R U . . .
H11B H 0.520669 0.260434 0.834464 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4323(3) 0.3219(3) 0.6951(3) 0.0260(8) Uani 1 1 d . . . . .
H12 H 0.403260 0.377950 0.721945 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5195(3) 0.1421(3) 0.7302(3) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.545969 0.082599 0.779645 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5098(2) 0.3764(3) 0.6714(3) 0.0240(7) Uani 1 1 d . . . . .
H14A H 0.483388 0.435309 0.622555 0.029 Uiso 1 1 calc R U . . .
H14B H 0.556030 0.409086 0.732168 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5975(3) 0.1962(3) 0.7076(3) 0.0243(7) Uani 1 1 d . . . . .
H15A H 0.626907 0.140729 0.681748 0.029 Uiso 1 1 calc R U . . .
H15B H 0.644611 0.226428 0.769066 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5570(2) 0.2901(3) 0.6296(3) 0.0206(7) Uani 1 1 d . . . . .
C17 C 0.6351(2) 0.3389(3) 0.6051(3) 0.0214(7) Uani 1 1 d . . . . .
C18 C 0.6588(2) 0.4513(3) 0.6155(3) 0.0233(7) Uani 1 1 d . . . . .
H18 H 0.624446 0.501668 0.635323 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7342(2) 0.4874(3) 0.5960(3) 0.0249(7) Uani 1 1 d . . . . .
H19 H 0.751320 0.561992 0.603324 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7528(3) 0.3004(3) 0.5540(3) 0.0254(7) Uani 1 1 d . . . . .
H20 H 0.784387 0.249130 0.531450 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7832(2) 0.4107(3) 0.5656(3) 0.0231(7) Uani 1 1 d . . . . .
C22 C 0.8658(2) 0.4426(3) 0.5450(3) 0.0224(7) Uani 1 1 d . . . . .
C23 C 0.0961(4) 0.3232(4) -0.0430(4) 0.0518(12) Uani 1 1 d . . . . .
H23A H 0.101905 0.348633 0.021815 0.078 Uiso 1 1 calc R U . . .
H23B H 0.094314 0.386065 -0.084425 0.078 Uiso 1 1 calc R U . . .
H23C H 0.148621 0.277196 -0.035266 0.078 Uiso 1 1 calc R U . . .
C24 C -0.1922(4) 0.4298(6) -0.1210(4) 0.0621(15) Uani 1 1 d . . . . .
H24A H -0.172038 0.452276 -0.052113 0.093 Uiso 1 1 calc R U . . .
H24B H -0.225080 0.360469 -0.131133 0.093 Uiso 1 1 calc R U . . .
H24C H -0.232790 0.485468 -0.163962 0.093 Uiso 1 1 calc R U . . .
C25 C 0.0102(3) 0.6535(4) -0.1705(4) 0.0464(11) Uani 1 1 d . . . . .
H25A H 0.005810 0.725859 -0.199905 0.070 Uiso 1 1 calc R U . . .
H25B H 0.064439 0.615943 -0.170095 0.070 Uiso 1 1 calc R U . . .
H25C H 0.015264 0.660971 -0.102812 0.070 Uiso 1 1 calc R U . . .
N1 N 0.2906(2) 0.2220(2) 0.3845(2) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.6815(2) 0.2642(2) 0.5733(2) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.09572(18) 0.1273(2) 0.10404(18) 0.0261(5) Uani 1 1 d . . . . .
O2 O 0.08944(17) -0.0450(2) 0.16061(18) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.89989(18) 0.3697(2) 0.5078(2) 0.0272(6) Uani 1 1 d . . . . .
O4 O 0.89573(17) 0.5413(2) 0.56710(19) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.01224(19) 0.2607(2) -0.0892(2) 0.0338(6) Uani 1 1 d . . . . .
H5A H -0.032728 0.302858 -0.107667 0.051 Uiso 1 1 calc R U . . .
O6 O -0.1162(4) 0.4172(4) -0.1436(5) 0.125(3) Uani 1 1 d . . . . .
H6A H -0.090801 0.477630 -0.139932 0.188 Uiso 1 1 calc R U . . .
O7 O -0.0704(2) 0.5913(3) -0.2274(2) 0.0435(7) Uani 1 1 d . . . . .
H7A H -0.076554 0.588380 -0.286105 0.065 Uiso 1 1 calc R U . . .
Cu1 Cu 0.00290(3) 0.10066(4) -0.03277(4) 0.01975(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.258(4) . ?
C1 O1 1.268(4) . ?
C1 C2 1.497(5) . ?
C2 C4 1.384(5) . ?
C2 C3 1.387(5) . ?
C3 N1 1.339(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.393(5) . ?
C6 N1 1.350(5) . ?
C6 C7 1.527(5) . ?
C7 C9 1.536(5) . ?
C7 C10 1.538(4) . ?
C7 C8 1.547(5) . ?
C8 C12 1.531(5) . ?
C9 C13 1.542(5) . ?
C10 C16 1.546(5) . ?
C11 C12 1.532(5) . ?
C11 C13 1.534(5) . ?
C12 C14 1.537(5) . ?
C13 C15 1.533(5) . ?
C14 C16 1.536(5) . ?
C15 C16 1.544(5) . ?
C16 C17 1.525(5) . ?
C17 N2 1.350(5) . ?
C17 C18 1.394(5) . ?
C18 C19 1.392(5) . ?
C19 C21 1.384(5) . ?
C20 N2 1.331(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.493(5) . ?
C22 O3 1.258(4) . ?
C22 O4 1.270(4) . ?
C23 O5 1.424(5) . ?
C24 O6 1.366(7) . ?
C25 O7 1.412(5) . ?
O1 Cu1 1.958(2) . ?
O2 Cu1 1.954(2) 3 ?
O3 Cu1 1.963(3) 4_666 ?
O4 Cu1 1.981(2) 2_655 ?
O5 Cu1 2.121(3) . ?
Cu1 Cu1 2.6181(9) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 116.9(3) . . ?
O1 C1 C2 117.4(3) . . ?
C4 C2 C3 118.5(3) . . ?
C4 C2 C1 120.4(3) . . ?
C3 C2 C1 121.1(3) . . ?
N1 C3 C2 123.6(3) . . ?
C2 C4 C5 118.5(3) . . ?
C4 C5 C6 119.6(3) . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C7 114.9(3) . . ?
C5 C6 C7 123.5(3) . . ?
C6 C7 C9 113.2(3) . . ?
C6 C7 C10 107.8(3) . . ?
C9 C7 C10 108.9(3) . . ?
C6 C7 C8 109.1(3) . . ?
C9 C7 C8 108.5(3) . . ?
C10 C7 C8 109.2(3) . . ?
C12 C8 C7 110.1(3) . . ?
C7 C9 C13 109.9(3) . . ?
C7 C10 C16 110.7(3) . . ?
C12 C11 C13 109.1(3) . . ?
C8 C12 C11 109.6(3) . . ?
C8 C12 C14 109.3(3) . . ?
C11 C12 C14 109.6(3) . . ?
C15 C13 C11 109.6(3) . . ?
C15 C13 C9 109.1(3) . . ?
C11 C13 C9 110.2(3) . . ?
C16 C14 C12 110.5(3) . . ?
C13 C15 C16 110.0(3) . . ?
C17 C16 C14 113.2(3) . . ?
C17 C16 C15 108.9(3) . . ?
C14 C16 C15 108.9(3) . . ?
C17 C16 C10 108.6(3) . . ?
C14 C16 C10 108.4(3) . . ?
C15 C16 C10 108.8(3) . . ?
N2 C17 C18 121.8(3) . . ?
N2 C17 C16 114.8(3) . . ?
C18 C17 C16 123.4(3) . . ?
C19 C18 C17 119.4(3) . . ?
C21 C19 C18 118.9(3) . . ?
N2 C20 C21 124.0(3) . . ?
C19 C21 C20 117.8(3) . . ?
C19 C21 C22 122.1(3) . . ?
C20 C21 C22 120.1(3) . . ?
O3 C22 O4 125.7(3) . . ?
O3 C22 C21 117.5(3) . . ?
O4 C22 C21 116.8(3) . . ?
C3 N1 C6 118.1(3) . . ?
C20 N2 C17 118.0(3) . . ?
C1 O1 Cu1 122.6(2) . . ?
C1 O2 Cu1 122.6(2) . 3 ?
C22 O3 Cu1 123.2(2) . 4_666 ?
C22 O4 Cu1 121.7(2) . 2_655 ?
C23 O5 Cu1 119.5(3) . . ?
O2 Cu1 O1 169.10(10) 3 . ?
O2 Cu1 O3 88.11(11) 3 4_465 ?
O1 Cu1 O3 91.53(11) . 4_465 ?
O2 Cu1 O4 89.79(11) 3 2_645 ?
O1 Cu1 O4 88.54(11) . 2_645 ?
O3 Cu1 O4 169.19(10) 4_465 2_645 ?
O2 Cu1 O5 94.77(11) 3 . ?
O1 Cu1 O5 96.07(11) . . ?
O3 Cu1 O5 98.38(11) 4_465 . ?
O4 Cu1 O5 92.36(11) 2_645 . ?
O2 Cu1 Cu1 84.73(8) 3 3 ?
O1 Cu1 Cu1 84.39(8) . 3 ?
O3 Cu1 Cu1 84.50(8) 4_465 3 ?
O4 Cu1 Cu1 84.75(8) 2_645 3 ?
O5 Cu1 Cu1 177.06(9) . 3 ?

_refine_diff_density_max         1.818
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_LiMOF12
_database_code_depnum_ccdc_archive 'CCDC 2013041'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 Li4 N4 O12.50'
_chemical_formula_weight         852.56

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'
O O 0.0492 0.0322 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   34.5163(4)
_cell_length_b                   32.0310(3)
_cell_length_c                   12.8356(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.4030(10)
_cell_angle_gamma                90
_cell_volume                     14102.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.01(15)
_cell_measurement_reflns_used    21837
_cell_measurement_theta_min      4.0340
_cell_measurement_theta_max      72.3230

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.482
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(15)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_reflns_number            50481
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.776
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13120
_reflns_number_gt                10244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
In comparison to the LiMOF30 and LiMOF50 frameworks, the LiMOF12 framework behaved 
quite well during solving and refinement. The asymmetric unit consisted of two 
deprotonated L1 ligands, four Li(I) cations, two uncoordinated water molecules and 
nsolvent molecules. Two pyridine rings, N2 (N2A) and N3 (N3A), were each disordered 
over two positions with site occupancies of 0.61 (0.39) and 0.66 (0.34), respectively. 
All nitrogens pointed into the channels, and the disorder did not alter this. The 
SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within the 
channels of the framework. The SQUEEZE routine resulted in an approximate 53% decrease 
of the R1 value, reducing from 16.99 to 8.93%. In a total void volume of 6434 Å3, 1345 
electrons were SQUEEZE?d from the structure, equating to 168 electrons per unit cell 
(total electron count/Z = 1345/8 = 168). The SQUEEZE?d electron density was attributed 
to three DEF molecules, each molecule accounting for 56 electrons, equivalent to 1.5 DEF 
molecules per L1 ligand. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1314P)²+35.7642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13120
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2707
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.31593(9) 0.73639(11) 0.5103(2) 0.0432(8) Uani 1 1 d . . . . .
C2 C 0.35541(8) 0.71581(10) 0.5147(2) 0.0382(7) Uani 1 1 d . . . . .
C3 C 0.36809(10) 0.68825(12) 0.5937(3) 0.0565(10) Uani 1 1 d . . . . .
H3 H 0.352596 0.683363 0.647234 0.068 Uiso 1 1 calc R U . . .
C4 C 0.40291(8) 0.66798(10) 0.5949(3) 0.0394(7) Uani 1 1 d . . . . .
H4 H 0.411011 0.649502 0.648903 0.047 Uiso 1 1 calc R U . . .
C5 C 0.42543(7) 0.67487(8) 0.5178(2) 0.0282(6) Uani 1 1 d . . . . .
C6 C 0.37984(9) 0.72310(12) 0.4391(3) 0.0511(9) Uani 1 1 d . . . . .
H6 H 0.372653 0.742356 0.386183 0.061 Uiso 1 1 calc R U . . .
C7 C 0.46258(6) 0.64957(8) 0.51256(18) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.45489(7) 0.61884(8) 0.41965(19) 0.0261(5) Uani 1 1 d . . . . .
H8A H 0.433251 0.600692 0.430929 0.031 Uiso 1 1 calc R U . . .
H8B H 0.447898 0.634340 0.355385 0.031 Uiso 1 1 calc R U . . .
C9 C 0.47349(6) 0.62399(7) 0.61246(18) 0.0209(5) Uani 1 1 d . . . . .
H9A H 0.478654 0.642644 0.671926 0.025 Uiso 1 1 calc R U . . .
H9B H 0.451894 0.606010 0.625107 0.025 Uiso 1 1 calc R U . . .
C10 C 0.49731(7) 0.67798(8) 0.49396(19) 0.0233(5) Uani 1 1 d . . . . .
H10A H 0.502511 0.697200 0.552244 0.028 Uiso 1 1 calc R U . . .
H10B H 0.490806 0.694245 0.430671 0.028 Uiso 1 1 calc R U . . .
C11 C 0.53407(7) 0.65150(8) 0.48308(19) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.50971(6) 0.59739(8) 0.60137(18) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.516313 0.581259 0.665777 0.026 Uiso 1 1 calc R U . . .
C13 C 0.49135(7) 0.59237(8) 0.40890(19) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.486148 0.573222 0.349433 0.031 Uiso 1 1 calc R U . . .
C14 C 0.50175(7) 0.56748(8) 0.5088(2) 0.0266(5) Uani 1 1 d . . . . .
H14A H 0.524685 0.550597 0.502362 0.032 Uiso 1 1 calc R U . . .
H14B H 0.480410 0.548953 0.520414 0.032 Uiso 1 1 calc R U . . .
C15 C 0.54397(7) 0.62589(8) 0.58344(19) 0.0234(5) Uani 1 1 d . . . . .
H15A H 0.567024 0.609145 0.577394 0.028 Uiso 1 1 calc R U . . .
H15B H 0.549499 0.644528 0.642803 0.028 Uiso 1 1 calc R U . . .
C16 C 0.52513(7) 0.62152(8) 0.39009(19) 0.0260(5) Uani 1 1 d . . . . .
H16A H 0.518299 0.637437 0.326404 0.031 Uiso 1 1 calc R U . . .
H16B H 0.548134 0.605083 0.381158 0.031 Uiso 1 1 calc R U . . .
C17 C 0.56787(7) 0.67987(9) 0.4636(2) 0.0290(6) Uani 1 1 d . . . . .
C18 C 0.5829(3) 0.7042(3) 0.5316(8) 0.032(2) Uani 0.392(10) 1 d . . P A 1
H18 H 0.572911 0.705745 0.595821 0.039 Uiso 0.392(10) 1 calc R U P A 1
C19 C 0.6136(4) 0.7285(4) 0.5146(11) 0.051(3) Uani 0.392(10) 1 d . . P A 1
H19 H 0.624709 0.745172 0.569234 0.062 Uiso 0.392(10) 1 calc R U P A 1
C22 C 0.6116(3) 0.7009(4) 0.3462(6) 0.046(3) Uani 0.392(10) 1 d . . P A 1
H22 H 0.621867 0.698508 0.282530 0.055 Uiso 0.392(10) 1 calc R U P A 1
N2 N 0.5806(3) 0.6767(3) 0.3631(5) 0.044(3) Uani 0.392(10) 1 d . . P A 1
C18A C 0.5998(3) 0.6865(3) 0.5399(5) 0.057(2) Uani 0.608(10) 1 d . . P A 2
H18A H 0.600369 0.673953 0.605385 0.069 Uiso 0.608(10) 1 calc R U P A 2
C19A C 0.6303(3) 0.7117(3) 0.5175(7) 0.065(3) Uani 0.608(10) 1 d . . P A 2
H19A H 0.651384 0.716289 0.567822 0.078 Uiso 0.608(10) 1 calc R U P A 2
C22A C 0.59538(19) 0.7269(3) 0.3561(4) 0.0472(19) Uani 0.608(10) 1 d . . P A 2
H22A H 0.593221 0.741953 0.293832 0.057 Uiso 0.608(10) 1 calc R U P A 2
N2A N 0.56489(14) 0.7030(2) 0.3772(4) 0.0446(17) Uani 0.608(10) 1 d . . P A 2
C20 C 0.62912(8) 0.72980(10) 0.4218(2) 0.0364(7) Uani 1 1 d . . . . .
C21 C 0.66251(9) 0.75675(11) 0.3953(2) 0.0410(7) Uani 1 1 d . . . . .
C23 C 0.73250(10) 0.68804(10) 0.3214(2) 0.0442(8) Uani 1 1 d . . . . .
C27 C 0.66179(8) 0.57902(8) 0.3138(2) 0.0291(6) Uani 1 1 d . . . . .
C24 C 0.70763(9) 0.64928(9) 0.3198(2) 0.0348(6) Uani 1 1 d . . . . .
C26 C 0.6780(3) 0.5902(3) 0.2341(5) 0.028(2) Uani 0.344(8) 1 d . . P B 3
H26 H 0.675543 0.573368 0.174645 0.034 Uiso 0.344(8) 1 calc R U P B 3
C25 C 0.6985(3) 0.6259(3) 0.2341(7) 0.040(3) Uani 0.344(8) 1 d . . P B 3
H25 H 0.706765 0.634760 0.171226 0.048 Uiso 0.344(8) 1 calc R U P B 3
C28 C 0.6984(4) 0.6353(4) 0.4138(8) 0.041(3) Uani 0.344(8) 1 d . . P B 3
H28 H 0.706578 0.649509 0.475475 0.050 Uiso 0.344(8) 1 calc R U P B 3
N3 N 0.6762(3) 0.5990(4) 0.4151(8) 0.054(3) Uani 0.344(8) 1 d . . P B 3
N3A N 0.69030(13) 0.58193(14) 0.3839(4) 0.0334(10) Uani 0.656(8) 1 d . . P B 4
C25A C 0.6759(2) 0.64592(19) 0.2407(4) 0.0503(17) Uani 0.656(8) 1 d . . P B 4
H25A H 0.670567 0.667277 0.192107 0.060 Uiso 0.656(8) 1 calc R U P B 4
C26A C 0.65299(17) 0.61050(16) 0.2363(4) 0.0437(16) Uani 0.656(8) 1 d . . P B 4
H26A H 0.632282 0.607260 0.184051 0.052 Uiso 0.656(8) 1 calc R U P B 4
C28A C 0.71249(15) 0.61652(19) 0.3891(4) 0.0349(12) Uani 0.656(8) 1 d . . P B 4
H28A H 0.732597 0.618398 0.443461 0.042 Uiso 0.656(8) 1 calc R U P B 4
C29 C 0.63706(7) 0.53984(7) 0.31134(19) 0.0222(5) Uani 1 1 d . . . . .
C30 C 0.66191(7) 0.50115(7) 0.29101(18) 0.0202(5) Uani 1 1 d . . . . .
H30A H 0.672354 0.504344 0.224368 0.024 Uiso 1 1 calc R U . . .
H30B H 0.683671 0.499099 0.345522 0.024 Uiso 1 1 calc R U . . .
C31 C 0.62053(7) 0.53359(8) 0.41702(19) 0.0236(5) Uani 1 1 d . . . . .
H31A H 0.641860 0.531330 0.472726 0.028 Uiso 1 1 calc R U . . .
H31B H 0.604928 0.557645 0.431515 0.028 Uiso 1 1 calc R U . . .
C32 C 0.60267(7) 0.54214(7) 0.22428(19) 0.0244(5) Uani 1 1 d . . . . .
H32A H 0.586590 0.566156 0.235944 0.029 Uiso 1 1 calc R U . . .
H32B H 0.612518 0.545594 0.156918 0.029 Uiso 1 1 calc R U . . .
C33 C 0.56143(7) 0.49745(7) 0.32777(19) 0.0228(5) Uani 1 1 d . . . . .
H33A H 0.545462 0.472494 0.326539 0.027 Uiso 1 1 calc R U . . .
H33B H 0.545250 0.521291 0.340280 0.027 Uiso 1 1 calc R U . . .
C34 C 0.57809(7) 0.50252(7) 0.22292(18) 0.0222(5) Uani 1 1 d . . . . .
H34 H 0.556564 0.504544 0.166516 0.027 Uiso 1 1 calc R U . . .
C35 C 0.59539(7) 0.49412(7) 0.41494(19) 0.0227(5) Uani 1 1 d . . . . .
H35 H 0.585057 0.491000 0.482602 0.027 Uiso 1 1 calc R U . . .
C36 C 0.60308(7) 0.46456(7) 0.20363(19) 0.0225(5) Uani 1 1 d . . . . .
H36A H 0.612744 0.467154 0.135798 0.027 Uiso 1 1 calc R U . . .
H36B H 0.587291 0.439484 0.202814 0.027 Uiso 1 1 calc R U . . .
C37 C 0.62101(7) 0.45620(7) 0.39627(19) 0.0231(5) Uani 1 1 d . . . . .
H37A H 0.605667 0.430832 0.396505 0.028 Uiso 1 1 calc R U . . .
H37B H 0.642307 0.454238 0.452134 0.028 Uiso 1 1 calc R U . . .
C38 C 0.63751(6) 0.46086(7) 0.28926(18) 0.0198(5) Uani 1 1 d . . . . .
C39 C 0.66295(7) 0.42336(8) 0.2701(2) 0.0257(5) Uani 1 1 d . . . . .
C40 C 0.65706(10) 0.40078(10) 0.1803(3) 0.0489(9) Uani 1 1 d . . . . .
H40 H 0.636642 0.407515 0.129575 0.059 Uiso 1 1 calc R U . . .
C41 C 0.68139(12) 0.36785(12) 0.1645(3) 0.0618(11) Uani 1 1 d . . . . .
H41 H 0.677660 0.352856 0.102120 0.074 Uiso 1 1 calc R U . . .
C42 C 0.71095(8) 0.35695(9) 0.2394(2) 0.0316(6) Uani 1 1 d . . . . .
C43 C 0.71564(10) 0.38129(10) 0.3285(2) 0.0447(8) Uani 1 1 d . . . . .
H43 H 0.735793 0.374937 0.380372 0.054 Uiso 1 1 calc R U . . .
C44 C 0.73744(9) 0.32087(9) 0.2229(2) 0.0363(7) Uani 1 1 d . . . . .
Li1 Li 0.24215(16) 0.7068(2) 0.5602(4) 0.0507(15) Uani 1 1 d . . . . .
Li2 Li 0.70384(16) 0.76261(19) 0.2151(4) 0.0467(14) Uani 1 1 d . . . . .
Li3 Li 0.72547(19) 0.8105(2) 0.4548(4) 0.0573(17) Uani 1 1 d . . . . .
Li4 Li 0.71203(17) 0.75487(17) 0.6116(4) 0.0464(14) Uani 1 1 d . . . . .
O1 O 0.29503(6) 0.72773(10) 0.58084(18) 0.0603(7) Uani 1 1 d . . . . .
O2 O 0.30626(6) 0.76079(8) 0.43610(16) 0.0500(6) Uani 1 1 d . . . . .
O3 O 0.66293(8) 0.76727(10) 0.30220(17) 0.0671(9) Uani 1 1 d . . . . .
O4 O 0.68775(7) 0.76642(8) 0.46850(17) 0.0523(6) Uani 1 1 d . . . . .
O5 O 0.72952(9) 0.71022(8) 0.2414(2) 0.0718(9) Uani 1 1 d . . . . .
O6 O 0.75450(8) 0.69590(9) 0.40112(17) 0.0646(8) Uani 1 1 d . . . . .
O7 O 0.73277(7) 0.30248(7) 0.13571(16) 0.0476(6) Uani 1 1 d . . . . .
O8 O 0.76281(6) 0.31156(7) 0.29634(15) 0.0419(5) Uani 1 1 d . . . . .
O9 O 0.70449(15) 0.86528(12) 0.4185(4) 0.1196(15) Uani 1 1 d . . . . .
O10 O 0.67850(8) 0.76227(10) 0.7228(2) 0.0696(8) Uani 1 1 d . . . . .
O11 O 0.23890(11) 0.67168(12) 0.4399(2) 0.0977(13) Uani 1 1 d . . . . .
N1 N 0.41460(8) 0.70241(11) 0.4405(2) 0.0579(8) Uani 1 1 d . . . . .
N4 N 0.69225(8) 0.41385(8) 0.3437(2) 0.0449(7) Uani 1 1 d . . . . .
O12 O 0.500000 0.7423(3) 0.250000 0.177(4) Uani 1 2 d S T P . .
O13 O 0.7166(3) 0.4438(2) 0.5640(7) 0.245(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.248(4) . ?
C1 O1 1.250(4) . ?
C1 C2 1.509(4) . ?
C1 Li1 2.784(6) 7_566 ?
C2 C6 1.375(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.365(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(4) . ?
C5 C7 1.525(3) . ?
C6 N1 1.369(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.533(3) . ?
C7 C10 1.545(3) . ?
C7 C8 1.546(3) . ?
C8 C13 1.536(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.532(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.545(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C17 1.521(3) . ?
C11 C15 1.533(3) . ?
C11 C16 1.536(3) . ?
C12 C14 1.527(3) . ?
C12 C15 1.531(3) . ?
C12 H12 0.9800 . ?
C13 C14 1.519(4) . ?
C13 C16 1.534(3) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.241(9) . ?
C17 N2A 1.328(5) . ?
C17 C18A 1.406(7) . ?
C17 N2 1.412(7) . ?
C18 C19 1.351(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(12) . ?
C19 H19 0.9300 . ?
C22 N2 1.357(10) . ?
C22 C20 1.425(9) . ?
C22 H22 0.9300 . ?
C18A C19A 1.382(10) . ?
C18A H18A 0.9300 . ?
C19A C20 1.355(8) . ?
C19A H19A 0.9300 . ?
C22A N2A 1.352(7) . ?
C22A C20 1.363(6) . ?
C22A H22A 0.9300 . ?
C20 C21 1.508(4) . ?
C21 O3 1.244(4) . ?
C21 O4 1.246(4) . ?
C23 O6 1.231(4) . ?
C23 O5 1.243(4) . ?
C23 C24 1.508(4) . ?
C23 Li4 2.717(5) 7_666 ?
C27 N3A 1.260(5) . ?
C27 C26 1.270(7) . ?
C27 C26A 1.425(6) . ?
C27 N3 1.485(11) . ?
C27 C29 1.516(3) . ?
C24 C25 1.341(9) . ?
C24 C28 1.358(10) . ?
C24 C28A 1.373(6) . ?
C24 C25A 1.412(6) . ?
C26 C25 1.345(11) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C28 N3 1.392(12) . ?
C28 H28 0.9300 . ?
N3A C28A 1.344(6) . ?
C25A C26A 1.381(6) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C28A H28A 0.9300 . ?
C29 C32 1.539(3) . ?
C29 C31 1.542(3) . ?
C29 C30 1.546(3) . ?
C30 C38 1.540(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C35 1.532(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.526(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.530(3) . ?
C33 C35 1.531(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C36 1.527(3) . ?
C34 H34 0.9800 . ?
C35 C37 1.537(3) . ?
C35 H35 0.9800 . ?
C36 C38 1.531(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.552(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.524(3) . ?
C39 N4 1.340(4) . ?
C39 C40 1.356(4) . ?
C40 C41 1.377(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.379(4) . ?
C42 C44 1.503(3) . ?
C43 N4 1.346(4) . ?
C43 H43 0.9300 . ?
C44 O8 1.249(3) . ?
C44 O7 1.260(4) . ?
C44 Li3 2.757(6) 4_645 ?
Li1 O11 1.904(7) . ?
Li1 O1 1.935(7) . ?
Li1 O8 1.958(6) 5_666 ?
Li1 O2 1.973(5) 7_566 ?
Li1 Li2 2.693(7) 8_466 ?
Li1 Li1 3.247(13) 7_566 ?
Li2 O3 1.902(6) . ?
Li2 O5 1.910(7) . ?
Li2 O2 1.935(5) 2_655 ?
Li2 O8 1.960(5) 4_655 ?
Li2 Li3 3.444(7) . ?
Li2 Li4 3.500(8) 7_666 ?
Li3 O6 1.912(6) 7_666 ?
Li3 O9 1.934(9) . ?
Li3 O4 1.943(6) . ?
Li3 O7 1.967(7) 4_655 ?
Li3 Li4 2.767(7) . ?
Li3 Li4 3.191(10) 7_666 ?
Li4 O10 1.949(6) . ?
Li4 O4 1.967(5) . ?
Li4 O6 1.973(5) 7_666 ?
Li4 O7 1.983(7) 6_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 Li1 38.80(17) . 7_566 ?
O1 C1 Li1 85.9(2) . 7_566 ?
C2 C1 Li1 155.9(3) . 7_566 ?
C6 C2 C3 117.3(3) . . ?
C6 C2 C1 121.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 N1 120.9(2) . . ?
C4 C5 C7 120.2(2) . . ?
N1 C5 C7 118.8(2) . . ?
N1 C6 C2 120.9(3) . . ?
N1 C6 H6 119.6 . . ?
C2 C6 H6 119.6 . . ?
C5 C7 C9 112.14(19) . . ?
C5 C7 C10 111.4(2) . . ?
C9 C7 C10 108.76(18) . . ?
C5 C7 C8 107.43(19) . . ?
C9 C7 C8 108.1(2) . . ?
C10 C7 C8 108.97(19) . . ?
C13 C8 C7 110.42(19) . . ?
C13 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C13 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C12 C9 C7 110.27(18) . . ?
C12 C9 H9A 109.6 . . ?
C7 C9 H9A 109.6 . . ?
C12 C9 H9B 109.6 . . ?
C7 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C7 C10 C11 110.47(19) . . ?
C7 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C7 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C17 C11 C15 110.78(19) . . ?
C17 C11 C16 109.7(2) . . ?
C15 C11 C16 109.0(2) . . ?
C17 C11 C10 109.8(2) . . ?
C15 C11 C10 109.03(19) . . ?
C16 C11 C10 108.52(19) . . ?
C14 C12 C15 109.40(19) . . ?
C14 C12 C9 110.07(19) . . ?
C15 C12 C9 109.51(19) . . ?
C14 C12 H12 109.3 . . ?
C15 C12 H12 109.3 . . ?
C9 C12 H12 109.3 . . ?
C14 C13 C16 109.9(2) . . ?
C14 C13 C8 109.4(2) . . ?
C16 C13 C8 108.8(2) . . ?
C14 C13 H13 109.6 . . ?
C16 C13 H13 109.6 . . ?
C8 C13 H13 109.6 . . ?
C13 C14 C12 109.4(2) . . ?
C13 C14 H14A 109.8 . . ?
C12 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C12 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C12 C15 C11 109.98(19) . . ?
C12 C15 H15A 109.7 . . ?
C11 C15 H15A 109.7 . . ?
C12 C15 H15B 109.7 . . ?
C11 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C13 C16 C11 110.40(19) . . ?
C13 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
C13 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2A C17 C18A 118.6(4) . . ?
C18 C17 N2 122.6(5) . . ?
C18 C17 C11 121.9(4) . . ?
N2A C17 C11 118.8(3) . . ?
C18A C17 C11 122.1(3) . . ?
N2 C17 C11 115.5(3) . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.5(10) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
N2 C22 C20 123.0(7) . . ?
N2 C22 H22 118.5 . . ?
C20 C22 H22 118.5 . . ?
C22 N2 C17 115.9(6) . . ?
C19A C18A C17 119.9(6) . . ?
C19A C18A H18A 120.0 . . ?
C17 C18A H18A 120.0 . . ?
C20 C19A C18A 119.5(6) . . ?
C20 C19A H19A 120.2 . . ?
C18A C19A H19A 120.2 . . ?
N2A C22A C20 123.1(5) . . ?
N2A C22A H22A 118.5 . . ?
C20 C22A H22A 118.5 . . ?
C17 N2A C22A 119.6(4) . . ?
C19A C20 C22A 117.9(4) . . ?
C19 C20 C22 113.4(6) . . ?
C19A C20 C21 120.2(4) . . ?
C19 C20 C21 126.9(6) . . ?
C22A C20 C21 121.5(3) . . ?
C22 C20 C21 119.7(4) . . ?
O3 C21 O4 125.1(3) . . ?
O3 C21 C20 117.5(3) . . ?
O4 C21 C20 117.4(3) . . ?
O6 C23 O5 123.8(3) . . ?
O6 C23 C24 118.5(3) . . ?
O5 C23 C24 117.7(3) . . ?
O6 C23 Li4 41.53(18) . 7_666 ?
O5 C23 Li4 82.4(2) . 7_666 ?
C24 C23 Li4 159.7(3) . 7_666 ?
N3A C27 C26A 122.3(3) . . ?
C26 C27 N3 116.8(5) . . ?
N3A C27 C29 118.0(3) . . ?
C26 C27 C29 120.9(4) . . ?
C26A C27 C29 119.7(3) . . ?
N3 C27 C29 120.5(4) . . ?
C25 C24 C28 119.2(6) . . ?
C28A C24 C25A 115.9(3) . . ?
C25 C24 C23 123.6(4) . . ?
C28 C24 C23 116.8(5) . . ?
C28A C24 C23 126.3(3) . . ?
C25A C24 C23 117.8(3) . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C24 C25 C26 123.4(7) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C24 C28 N3 118.1(8) . . ?
C24 C28 H28 121.0 . . ?
N3 C28 H28 121.0 . . ?
C28 N3 C27 118.7(7) . . ?
C27 N3A C28A 119.4(4) . . ?
C26A C25A C24 119.1(5) . . ?
C26A C25A H25A 120.4 . . ?
C24 C25A H25A 120.4 . . ?
C25A C26A C27 118.4(4) . . ?
C25A C26A H26A 120.8 . . ?
C27 C26A H26A 120.8 . . ?
N3A C28A C24 124.8(4) . . ?
N3A C28A H28A 117.6 . . ?
C24 C28A H28A 117.6 . . ?
C27 C29 C32 111.3(2) . . ?
C27 C29 C31 110.59(19) . . ?
C32 C29 C31 108.30(19) . . ?
C27 C29 C30 110.21(19) . . ?
C32 C29 C30 108.26(18) . . ?
C31 C29 C30 108.12(19) . . ?
C38 C30 C29 111.20(18) . . ?
C38 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C38 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C35 C31 C29 110.87(19) . . ?
C35 C31 H31A 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C35 C31 H31B 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C34 C32 C29 110.59(19) . . ?
C34 C32 H32A 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C35 108.54(19) . . ?
C34 C33 H33A 110.0 . . ?
C35 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C35 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C32 C34 C36 109.92(19) . . ?
C32 C34 C33 109.96(19) . . ?
C36 C34 C33 109.42(19) . . ?
C32 C34 H34 109.2 . . ?
C36 C34 H34 109.2 . . ?
C33 C34 H34 109.2 . . ?
C33 C35 C31 110.0(2) . . ?
C33 C35 C37 110.36(19) . . ?
C31 C35 C37 108.67(19) . . ?
C33 C35 H35 109.3 . . ?
C31 C35 H35 109.3 . . ?
C37 C35 H35 109.3 . . ?
C34 C36 C38 110.64(18) . . ?
C34 C36 H36A 109.5 . . ?
C38 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C38 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C35 C37 C38 109.65(18) . . ?
C35 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
C35 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C36 111.10(19) . . ?
C39 C38 C30 109.81(19) . . ?
C36 C38 C30 108.98(18) . . ?
C39 C38 C37 110.01(19) . . ?
C36 C38 C37 108.11(19) . . ?
C30 C38 C37 108.78(18) . . ?
N4 C39 C40 120.5(2) . . ?
N4 C39 C38 117.9(2) . . ?
C40 C39 C38 121.5(2) . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 116.7(3) . . ?
C41 C42 C44 121.1(3) . . ?
C43 C42 C44 122.3(2) . . ?
N4 C43 C42 122.7(3) . . ?
N4 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
O8 C44 O7 124.7(2) . . ?
O8 C44 C42 117.7(2) . . ?
O7 C44 C42 117.7(2) . . ?
O8 C44 Li3 104.1(2) . 4_645 ?
O7 C44 Li3 40.0(2) . 4_645 ?
C42 C44 Li3 123.6(2) . 4_645 ?
O11 Li1 O1 106.6(3) . . ?
O11 Li1 O8 125.7(4) . 5_666 ?
O1 Li1 O8 99.0(3) . 5_666 ?
O11 Li1 O2 110.9(3) . 7_566 ?
O1 Li1 O2 127.0(4) . 7_566 ?
O8 Li1 O2 88.4(2) 5_666 7_566 ?
O11 Li1 Li2 145.6(4) . 8_466 ?
O1 Li1 Li2 107.8(3) . 8_466 ?
O8 Li1 Li2 46.63(16) 5_666 8_466 ?
O2 Li1 Li2 45.85(15) 7_566 8_466 ?
O11 Li1 C1 98.5(2) . 7_566 ?
O1 Li1 C1 116.8(3) . 7_566 ?
O8 Li1 C1 111.5(2) 5_666 7_566 ?
O2 Li1 C1 23.36(11) 7_566 7_566 ?
Li2 Li1 C1 66.83(16) 8_466 7_566 ?
O11 Li1 Li1 96.6(3) . 7_566 ?
O1 Li1 Li1 64.2(3) . 7_566 ?
O8 Li1 Li1 137.7(4) 5_666 7_566 ?
O2 Li1 Li1 75.4(2) 7_566 7_566 ?
Li2 Li1 Li1 99.4(3) 8_466 7_566 ?
C1 Li1 Li1 55.91(16) 7_566 7_566 ?
O3 Li2 O5 109.0(3) . . ?
O3 Li2 O2 122.0(3) . 2_655 ?
O5 Li2 O2 100.3(3) . 2_655 ?
O3 Li2 O8 117.5(3) . 4_655 ?
O5 Li2 O8 116.8(3) . 4_655 ?
O2 Li2 O8 89.4(2) 2_655 4_655 ?
O3 Li2 Li1 149.7(4) . 8_565 ?
O5 Li2 Li1 101.2(3) . 8_565 ?
O2 Li2 Li1 47.03(16) 2_655 8_565 ?
O8 Li2 Li1 46.54(16) 4_655 8_565 ?
O3 Li2 Li3 62.71(18) . . ?
O5 Li2 Li3 100.6(2) . . ?
O2 Li2 Li3 155.0(3) 2_655 . ?
O8 Li2 Li3 68.90(17) 4_655 . ?
Li1 Li2 Li3 114.9(2) 8_565 . ?
O3 Li2 Li4 104.9(2) . 7_666 ?
O5 Li2 Li4 53.96(18) . 7_666 ?
O2 Li2 Li4 132.6(3) 2_655 7_666 ?
O8 Li2 Li4 73.92(18) 4_655 7_666 ?
Li1 Li2 Li4 95.0(2) 8_565 7_666 ?
Li3 Li2 Li4 54.70(18) . 7_666 ?
O6 Li3 O9 114.6(4) 7_666 . ?
O6 Li3 O4 90.4(2) 7_666 . ?
O9 Li3 O4 116.4(4) . . ?
O6 Li3 O7 110.3(4) 7_666 4_655 ?
O9 Li3 O7 104.9(3) . 4_655 ?
O4 Li3 O7 120.0(4) . 4_655 ?
O6 Li3 C44 131.4(3) 7_666 4_655 ?
O9 Li3 C44 83.6(2) . 4_655 ?
O4 Li3 C44 122.7(3) . 4_655 ?
O7 Li3 C44 24.30(12) 4_655 4_655 ?
O6 Li3 Li4 45.46(17) 7_666 . ?
O9 Li3 Li4 132.1(4) . . ?
O4 Li3 Li4 45.31(17) . . ?
O7 Li3 Li4 122.6(4) 4_655 . ?
C44 Li3 Li4 144.1(3) 4_655 . ?
O6 Li3 Li4 90.3(3) 7_666 7_666 ?
O9 Li3 Li4 141.0(3) . 7_666 ?
O4 Li3 Li4 91.5(3) . 7_666 ?
O7 Li3 Li4 36.29(18) 4_655 7_666 ?
C44 Li3 Li4 57.83(17) 4_655 7_666 ?
Li4 Li3 Li4 86.8(3) . 7_666 ?
O6 Li3 Li2 146.6(4) 7_666 . ?
O9 Li3 Li2 98.7(3) . . ?
O4 Li3 Li2 71.09(19) . . ?
O7 Li3 Li2 60.94(18) 4_655 . ?
C44 Li3 Li2 52.35(13) 4_655 . ?
Li4 Li3 Li2 109.0(2) . . ?
Li4 Li3 Li2 63.54(18) 7_666 . ?
O10 Li4 O4 115.8(3) . . ?
O10 Li4 O6 111.4(3) . 7_666 ?
O4 Li4 O6 88.0(2) . 7_666 ?
O10 Li4 O7 103.4(2) . 6_566 ?
O4 Li4 O7 115.4(3) . 6_566 ?
O6 Li4 O7 123.3(3) 7_666 6_566 ?
O10 Li4 C23 98.1(2) . 7_666 ?
O4 Li4 C23 112.4(2) . 7_666 ?
O6 Li4 C23 24.43(12) 7_666 7_666 ?
O7 Li4 C23 110.2(3) 6_566 7_666 ?
O10 Li4 Li3 128.0(3) . . ?
O4 Li4 Li3 44.60(16) . . ?
O6 Li4 Li3 43.71(16) 7_666 . ?
O7 Li4 Li3 128.6(3) 6_566 . ?
C23 Li4 Li3 68.11(17) 7_666 . ?
O10 Li4 Li3 138.6(3) . 7_666 ?
O4 Li4 Li3 96.0(2) . 7_666 ?
O6 Li4 Li3 94.8(3) 7_666 7_666 ?
O7 Li4 Li3 35.93(16) 6_566 7_666 ?
C23 Li4 Li3 93.0(2) 7_666 7_666 ?
Li3 Li4 Li3 93.2(3) . 7_666 ?
O10 Li4 Li2 94.2(2) . 7_666 ?
O4 Li4 Li2 149.3(3) . 7_666 ?
O6 Li4 Li2 74.2(2) 7_666 7_666 ?
O7 Li4 Li2 59.56(18) 6_566 7_666 ?
C23 Li4 Li2 53.21(15) 7_666 7_666 ?
Li3 Li4 Li2 111.8(2) . 7_666 ?
Li3 Li4 Li2 61.76(18) 7_666 7_666 ?
C1 O1 Li1 126.1(3) . . ?
C1 O2 Li2 141.9(3) . 2_655 ?
C1 O2 Li1 117.8(2) . 7_566 ?
Li2 O2 Li1 87.1(2) 2_655 7_566 ?
C21 O3 Li2 129.2(3) . . ?
C21 O4 Li3 122.1(3) . . ?
C21 O4 Li4 147.8(2) . . ?
Li3 O4 Li4 90.1(2) . . ?
C23 O5 Li2 129.9(3) . . ?
C23 O6 Li3 154.9(3) . 7_666 ?
C23 O6 Li4 114.0(3) . 7_666 ?
Li3 O6 Li4 90.8(2) 7_666 7_666 ?
C44 O7 Li3 115.7(3) . 4_645 ?
C44 O7 Li4 125.4(3) . 6_565 ?
Li3 O7 Li4 107.8(3) 4_645 6_565 ?
C44 O8 Li1 130.8(3) . 5_666 ?
C44 O8 Li2 120.2(2) . 4_645 ?
Li1 O8 Li2 86.8(2) 5_666 4_645 ?
C5 N1 C6 119.8(3) . . ?
C39 N4 C43 119.5(3) . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.068


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.289 3215 673 ' '
2 0.000 0.500 0.742 3215 673 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within the channels of the framework.
The total void volume is 6434 angstrom and the total electron count within the unit cell is 1319.
There is therefore 168.1 electrons per asymmetric unit (Z = 8, 1319/8 = 164.9).
The electron count attributed to approximately 3 DEF molecules within the asymmetric unit (164.9/56 = 2.94)
and approximately 1.5 DEF molecules per L1 ligand (2.94/2 = 1.47).
;


####################################################################### 
# 
# 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_Compound9
_database_code_depnum_ccdc_archive 'CCDC 2013047'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26.42 N2 O2.21'
_chemical_formula_weight         378.25

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2609(4)
_cell_length_b                   6.7138(3)
_cell_length_c                   25.8248(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1952.44(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.02(10)
_cell_measurement_reflns_used    3692
_cell_measurement_theta_min      4.2540
_cell_measurement_theta_max      72.1110

_exptl_crystal_description       rhomboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.02(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            9991
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.283
_diffrn_reflns_theta_max         68.470
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1954
_reflns_number_gt                1601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+0.5772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1954
_refine_ls_number_parameters     171
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3776(2) 0.750000 0.25457(8) 0.0316(5) Uani 1 2 d S T P . .
C2 C 0.35228(19) 0.750000 0.31150(7) 0.0232(5) Uani 1 2 d S T P . .
C3 C 0.44593(18) 0.750000 0.34672(8) 0.0216(4) Uani 1 2 d S T P . .
H3 H 0.524018 0.750000 0.335002 0.026 Uiso 1 2 calc R U P . .
C4 C 0.42205(17) 0.750000 0.39913(7) 0.0186(4) Uani 1 2 d S T P . .
H4 H 0.483960 0.750000 0.422968 0.022 Uiso 1 2 calc R U P . .
C5 C 0.23785(18) 0.750000 0.33154(8) 0.0233(5) Uani 1 2 d S T P . .
H5 H 0.174682 0.750000 0.308340 0.028 Uiso 1 2 calc R U P . .
C6 C 0.30420(17) 0.750000 0.41618(7) 0.0176(4) Uani 1 2 d S T P . .
C7 C 0.26958(16) 0.750000 0.47314(7) 0.0161(4) Uani 1 2 d S T P . .
C8 C 0.37849(16) 0.750000 0.50914(7) 0.0158(4) Uani 1 2 d S T P . .
H8A H 0.426505 0.866881 0.502132 0.019 Uiso 0.5 1 calc R U P . .
H8B H 0.426505 0.633119 0.502132 0.019 Uiso 0.5 1 calc R U P . .
C9 C 0.26435(12) 0.5631(2) 0.57716(5) 0.0192(3) Uani 1 1 d . . . . .
H9A H 0.310896 0.443960 0.570829 0.023 Uiso 1 1 calc R U . . .
H9B H 0.239486 0.562075 0.613125 0.023 Uiso 1 1 calc R U . . .
C10 C 0.15455(12) 0.5637(2) 0.54180(5) 0.0207(3) Uani 1 1 d . . . . .
H10 H 0.106670 0.444698 0.548711 0.025 Uiso 1 1 calc R U . . .
C11 C 0.08026(17) 0.750000 0.55258(8) 0.0230(5) Uani 1 2 d S T P . .
H11A H 0.054379 0.750002 0.588410 0.028 Uiso 1 2 calc R U P . .
H11B H 0.010306 0.750000 0.530667 0.028 Uiso 1 2 calc R U P . .
C12 C 0.19460(12) 0.5627(2) 0.48502(5) 0.0196(3) Uani 1 1 d . . . . .
H12A H 0.125541 0.559859 0.462583 0.023 Uiso 1 1 calc R U . . .
H12B H 0.241336 0.444162 0.478245 0.023 Uiso 1 1 calc R U . . .
C13 C 0.34113(16) 0.750000 0.56653(7) 0.0163(4) Uani 1 2 d S T P . .
C14 C 0.44887(17) 0.750000 0.60195(7) 0.0171(4) Uani 1 2 d S T P . .
C15 C 0.43409(18) 0.750000 0.65612(7) 0.0215(4) Uani 1 2 d S T P . .
H15 H 0.358350 0.750000 0.670471 0.026 Uiso 1 2 calc R U P . .
C16 C 0.5326(2) 0.750000 0.68758(7) 0.0240(5) Uani 1 2 d S T P . .
H16 H 0.523977 0.750000 0.723396 0.029 Uiso 1 2 calc R U P . .
C17 C 0.65132(17) 0.750000 0.61150(7) 0.0177(4) Uani 1 2 d S T P . .
H17 H 0.726139 0.750000 0.596257 0.021 Uiso 1 2 calc R U P . .
C18 C 0.64557(18) 0.750000 0.66534(7) 0.0200(4) Uani 1 2 d S T P . .
C19 C 0.75424(19) 0.750000 0.69825(8) 0.0250(5) Uani 1 2 d S T P . .
C20 C 0.8741(2) 0.750000 0.67258(9) 0.0352(6) Uani 1 2 d S T P . .
H20B H 0.883045 0.630838 0.652377 0.050 Uiso 1 1 d . U . . .
H20C H 0.935069 0.750000 0.698516 0.050 Uiso 1 2 d S U P . .
C21 C 0.2760(2) 0.750000 0.21695(8) 0.0359(6) Uani 1 2 d S T P . .
H21A H 0.306362 0.750000 0.182211 0.054 Uiso 1 2 calc R U P . .
H21B H 0.228317 0.866750 0.222281 0.054 Uiso 0.5 1 calc R U P . .
H21C H 0.228317 0.633250 0.222280 0.054 Uiso 0.5 1 calc R U P . .
N1 N 0.55671(14) 0.750000 0.58015(6) 0.0174(4) Uani 1 2 d S T P . .
N2 N 0.21287(15) 0.750000 0.38234(6) 0.0223(4) Uani 1 2 d S T P . .
O1 O 0.74470(15) 0.750000 0.74550(6) 0.0350(4) Uani 1 2 d S T P . .
O2 O 0.47931(17) 0.750000 0.23965(6) 0.0587(6) Uani 1 2 d S T P . .
O3 O 0.0318(7) 0.250000 0.6275(3) 0.052(4) Uani 0.211(6) 2 d DS T P . .
H3A H 0.027(17) 0.250000 0.6593(7) 0.078 Uiso 0.211(6) 2 d DS U P . .
H3B H -0.039(4) 0.250000 0.620(7) 0.078 Uiso 0.211(6) 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.209(3) . ?
C1 C2 1.498(3) . ?
C1 C21 1.501(3) . ?
C2 C5 1.389(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.398(3) . ?
C4 H4 0.9300 . ?
C5 N2 1.342(3) . ?
C5 H5 0.9300 . ?
C6 N2 1.350(2) . ?
C6 C7 1.522(2) . ?
C7 C8 1.539(2) . ?
C7 C12 1.5454(17) 7_575 ?
C7 C12 1.5454(17) . ?
C8 C13 1.541(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5371(18) . ?
C9 C13 1.5486(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.5305(18) . ?
C10 C12 1.5342(17) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.520(3) . ?
C14 N1 1.339(2) . ?
C14 C15 1.409(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C18 1.396(3) . ?
C16 H16 0.9300 . ?
C17 N1 1.338(2) . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.490(3) . ?
C19 O1 1.225(3) . ?
C19 C20 1.504(3) . ?
C20 H20B 0.9604(13) . ?
C20 H20C 0.959(2) . ?
C20 H20B 0.9604(13) 7_575 ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O3 H3A 0.821(10) . ?
O3 H3B 0.821(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C2 119.6(2) . . ?
O2 C1 C21 121.1(2) . . ?
C2 C1 C21 119.4(2) . . ?
C5 C2 C3 117.33(18) . . ?
C5 C2 C1 122.85(19) . . ?
C3 C2 C1 119.81(19) . . ?
C4 C3 C2 119.55(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C6 119.59(18) . . ?
C3 C4 H4 120.2 . . ?
C6 C4 H4 120.2 . . ?
N2 C5 C2 123.98(18) . . ?
N2 C5 H5 118.0 . . ?
C2 C5 H5 118.0 . . ?
N2 C6 C4 121.29(18) . . ?
N2 C6 C7 115.52(17) . . ?
C4 C6 C7 123.20(17) . . ?
C6 C7 C8 112.32(15) . . ?
C6 C7 C12 109.39(10) . 7_575 ?
C8 C7 C12 108.38(10) . 7_575 ?
C6 C7 C12 109.38(10) . . ?
C8 C7 C12 108.39(10) . . ?
C12 C7 C12 108.92(15) 7_575 . ?
C7 C8 C13 111.32(15) . . ?
C7 C8 H8A 109.4 . . ?
C13 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C13 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C13 109.98(12) . . ?
C10 C9 H9A 109.7 . . ?
C13 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C13 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C12 109.75(12) . . ?
C11 C10 C9 109.49(12) . . ?
C12 C10 C9 109.35(11) . . ?
C11 C10 H10 109.4 . . ?
C12 C10 H10 109.4 . . ?
C9 C10 H10 109.4 . . ?
C10 C11 C10 109.65(15) . 7_575 ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 7_575 . ?
C10 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 7_575 . ?
H11A C11 H11B 108.2 . . ?
C10 C12 C7 110.30(11) . . ?
C10 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C10 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C8 111.17(15) . . ?
C14 C13 C9 109.81(10) . 7_575 ?
C8 C13 C9 108.85(10) . 7_575 ?
C14 C13 C9 109.81(10) . . ?
C8 C13 C9 108.85(10) . . ?
C9 C13 C9 108.28(15) 7_575 . ?
N1 C14 C15 121.66(17) . . ?
N1 C14 C13 118.11(16) . . ?
C15 C14 C13 120.24(17) . . ?
C16 C15 C14 119.45(18) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C18 119.48(17) . . ?
C15 C16 H16 120.3 . . ?
C18 C16 H16 120.3 . . ?
N1 C17 C18 124.57(18) . . ?
N1 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C16 116.96(18) . . ?
C17 C18 C19 122.12(18) . . ?
C16 C18 C19 120.92(17) . . ?
O1 C19 C18 119.76(19) . . ?
O1 C19 C20 121.19(19) . . ?
C18 C19 C20 119.04(17) . . ?
C19 C20 H20B 109.50(15) . . ?
C19 C20 H20C 109.5(2) . . ?
H20B C20 H20C 107.70(15) . . ?
C19 C20 H20B 109.50(15) . 7_575 ?
H20B C20 H20B 112.8(2) . 7_575 ?
H20C C20 H20B 107.71(15) . 7_575 ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 N1 C14 117.89(16) . . ?
C5 N2 C6 118.26(17) . . ?
H3A O3 H3B 101(10) . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_ZnL1
_database_code_depnum_ccdc_archive 'CCDC 2013045'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 N2 O6 Zn'
_chemical_formula_weight         505.85

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   30.2657(13)
_cell_length_b                   10.5305(4)
_cell_length_c                   7.1124(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2266.81(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    3006
_cell_measurement_theta_min      4.3890
_cell_measurement_theta_max      71.8060

_exptl_crystal_description       rhomboids
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.877
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_reflns_number            5901
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.446
_diffrn_reflns_theta_max         72.667
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total             1980
_reflns_number_gt                1790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.595
_reflns_Friedel_fraction_max     0.704
_reflns_Friedel_fraction_full    0.737

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1231P)²+0.0545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1980
_refine_ls_number_parameters     158
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.56094(17) 0.5592(5) 0.3446(9) 0.0303(11) Uani 1 1 d . . . . .
C2 C 0.59864(17) 0.5569(5) 0.4781(8) 0.0298(11) Uani 1 1 d . . . . .
C3 C 0.60106(16) 0.6387(4) 0.6305(9) 0.0303(11) Uani 1 1 d . . . . .
H3 H 0.579378 0.700067 0.648462 0.036 Uiso 1 1 calc R U . . .
C4 C 0.63596(17) 0.6286(5) 0.7560(9) 0.0317(11) Uani 1 1 d . . . . .
H4 H 0.637959 0.683115 0.858514 0.038 Uiso 1 1 calc R U . . .
C5 C 0.66806(16) 0.5355(5) 0.7264(9) 0.0275(10) Uani 1 1 d . . . . .
C6 C 0.6323(2) 0.4677(6) 0.4583(9) 0.0336(12) Uani 1 1 d . . . . .
H6 H 0.631223 0.412833 0.355911 0.040 Uiso 1 1 calc R U . . .
C7 C 0.70777(19) 0.5154(5) 0.8539(9) 0.0264(12) Uani 1 1 d . . . . .
C8 C 0.750000 0.5393(7) 0.7367(11) 0.0267(14) Uani 1 2 d S T P . .
H8A H 0.749999 0.626340 0.691858 0.032 Uiso 1 2 calc R U P . .
H8B H 0.750000 0.483701 0.627993 0.032 Uiso 1 2 calc R U P . .
C9 C 0.70826(16) 0.3770(5) 0.9237(8) 0.0276(10) Uani 1 1 d . . . . .
H9A H 0.682239 0.361217 0.999802 0.033 Uiso 1 1 calc R U . . .
H9B H 0.707482 0.319828 0.816852 0.033 Uiso 1 1 calc R U . . .
C10 C 0.750000 0.3514(7) 1.0407(11) 0.0290(14) Uani 1 2 d S T P . .
H10 H 0.750001 0.262800 1.082894 0.035 Uiso 1 2 calc R U P . .
C11 C 0.750000 0.4394(6) 1.2117(12) 0.0311(17) Uani 1 2 d S T P . .
H11A H 0.775967 0.423180 1.287979 0.037 Uiso 0.5 1 calc R U P . .
H11B H 0.724033 0.423180 1.287978 0.037 Uiso 0.5 1 calc R U P . .
C12 C 0.750000 0.5780(7) 1.1457(12) 0.0303(18) Uani 1 2 d S T P . .
H12 H 0.750000 0.634088 1.255711 0.036 Uiso 1 2 calc R U P . .
C13 C 0.70843(17) 0.6046(5) 1.0267(9) 0.0296(11) Uani 1 1 d . . . . .
H13A H 0.708479 0.692357 0.985422 0.036 Uiso 1 1 calc R U . . .
H13B H 0.682170 0.590687 1.102175 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5398(2) 0.3526(5) -0.2097(10) 0.0457(14) Uani 1 1 d . . . . .
H14A H 0.562690 0.409641 -0.169327 0.068 Uiso 1 1 calc R U . . .
H14B H 0.530739 0.374636 -0.334888 0.068 Uiso 1 1 calc R U . . .
H14C H 0.550845 0.267166 -0.208619 0.068 Uiso 1 1 calc R U . . .
N1 N 0.66620(14) 0.4564(5) 0.5786(7) 0.0332(11) Uani 1 1 d . . . . .
O1 O 0.56097(14) 0.4798(4) 0.2095(7) 0.0333(10) Uani 1 1 d . . . . .
O2 O 0.52970(12) 0.6353(3) 0.3669(6) 0.0376(9) Uani 1 1 d . . . . .
O3 O 0.50241(11) 0.3625(4) -0.0835(8) 0.0332(11) Uani 1 1 d . . . . .
H3A H 0.488504 0.295649 -0.084796 0.040 Uiso 1 1 calc R U . . .
Zn1 Zn 0.500000 0.500000 0.1108(3) 0.0281(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.250(6) . ?
C1 O1 1.274(7) . ?
C1 C2 1.485(7) . ?
C2 C3 1.386(8) . ?
C2 C6 1.393(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.396(7) . ?
C5 N1 1.343(8) . ?
C5 C7 1.520(8) . ?
C6 N1 1.341(8) . ?
C7 C9 1.539(7) . ?
C7 C8 1.546(7) . ?
C7 C13 1.547(8) . ?
C9 C10 1.537(7) . ?
C10 C11 1.529(11) . ?
C11 C12 1.534(10) . ?
C12 C13 1.542(7) . ?
C12 C13 1.542(7) 4_655 ?
C14 O3 1.449(7) . ?
O1 Zn1 1.986(4) . ?
O2 Zn1 2.481(4) . ?
O3 Zn1 2.004(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 121.2(5) . . ?
O2 C1 C2 120.7(5) . . ?
O1 C1 C2 118.1(4) . . ?
C3 C2 C6 117.3(5) . . ?
C3 C2 C1 122.0(4) . . ?
C6 C2 C1 120.6(5) . . ?
C2 C3 C4 119.7(5) . . ?
C3 C4 C5 119.1(5) . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C7 114.4(5) . . ?
C4 C5 C7 123.9(5) . . ?
N1 C6 C2 123.7(5) . . ?
C5 C7 C9 109.4(4) . . ?
C5 C7 C8 108.0(5) . . ?
C9 C7 C8 108.7(5) . . ?
C5 C7 C13 113.6(4) . . ?
C9 C7 C13 108.5(5) . . ?
C8 C7 C13 108.6(5) . . ?
C7 C8 C7 111.5(7) . 4_655 ?
C10 C9 C7 110.4(5) . . ?
C11 C10 C9 108.9(4) . 4_655 ?
C11 C10 C9 108.9(4) . . ?
C9 C10 C9 110.6(6) 4_655 . ?
C10 C11 C12 109.5(7) . . ?
C11 C12 C13 109.9(4) . . ?
C11 C12 C13 109.9(4) . 4_655 ?
C13 C12 C13 109.4(7) . 4_655 ?
C12 C13 C7 109.7(4) . . ?
C6 N1 C5 118.5(5) . . ?
C1 O1 Zn1 101.3(3) . . ?
C1 O2 Zn1 79.2(3) . . ?
C14 O3 Zn1 120.5(3) . . ?
O1 Zn1 O1 138.6(3) . 2_665 ?
O1 Zn1 O3 97.61(16) . . ?
O1 Zn1 O3 110.82(16) 2_665 . ?
O1 Zn1 O3 110.82(16) . 2_665 ?
O1 Zn1 O3 97.62(16) 2_665 2_665 ?
O3 Zn1 O3 92.7(3) . 2_665 ?
O1 Zn1 O2 90.89(17) . 2_665 ?
O1 Zn1 O2 57.68(15) 2_665 2_665 ?
O3 Zn1 O2 96.00(17) . 2_665 ?
O3 Zn1 O2 155.30(14) 2_665 2_665 ?
O1 Zn1 O2 57.68(15) . . ?
O1 Zn1 O2 90.89(17) 2_665 . ?
O3 Zn1 O2 155.30(14) . . ?
O3 Zn1 O2 96.00(17) 2_665 . ?
O2 Zn1 O2 85.5(2) 2_665 . ?
O1 Zn1 C1 114.44(19) . 2_665 ?
O1 Zn1 C1 29.20(18) 2_665 2_665 ?
O3 Zn1 C1 107.36(16) . 2_665 ?
O3 Zn1 C1 126.72(16) 2_665 2_665 ?
O2 Zn1 C1 28.65(15) 2_665 2_665 ?
O2 Zn1 C1 85.65(16) . 2_665 ?

_refine_diff_density_max         1.432
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 2013039'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 N O4'
_chemical_formula_weight         316.36

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7879(3)
_cell_length_b                   8.9771(4)
_cell_length_c                   12.6240(7)
_cell_angle_alpha                80.567(4)
_cell_angle_beta                 89.039(4)
_cell_angle_gamma                82.821(4)
_cell_volume                     752.90(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    6666
_cell_measurement_theta_min      4.9890
_cell_measurement_theta_max      72.6640

_exptl_crystal_description       rhomboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            13679
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         72.770
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2953
_reflns_number_gt                2517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.3414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2953
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6472(2) 0.58839(17) 0.88042(11) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.7674(2) 0.66159(17) 0.78870(11) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.7802(2) 0.82790(17) 0.80321(11) 0.0162(3) Uani 1 1 d . . . . .
H3A H 0.647851 0.882875 0.803508 0.019 Uiso 1 1 calc R U . . .
H3B H 0.843723 0.829525 0.871214 0.019 Uiso 1 1 calc R U . . .
C4 C 0.9012(2) 0.90428(17) 0.71036(11) 0.0171(3) Uani 1 1 d . . . . .
H4 H 0.909443 1.009920 0.718809 0.021 Uiso 1 1 calc R U . . .
C5 C 1.1113(2) 0.81745(18) 0.71170(11) 0.0181(3) Uani 1 1 d . . . . .
H5A H 1.188813 0.865843 0.653750 0.022 Uiso 1 1 calc R U . . .
H5B H 1.176628 0.819828 0.779049 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0994(2) 0.65211(18) 0.69849(11) 0.0167(3) Uani 1 1 d . . . . .
H6 H 1.233828 0.597339 0.699386 0.020 Uiso 1 1 calc R U . . .
C7 C 0.9789(2) 0.57506(17) 0.79098(11) 0.0157(3) Uani 1 1 d . . . . .
H7A H 1.042553 0.576107 0.859042 0.019 Uiso 1 1 calc R U . . .
H7B H 0.972603 0.469988 0.783358 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7996(2) 0.90145(17) 0.60338(11) 0.0161(3) Uani 1 1 d . . . . .
H8A H 0.873878 0.951963 0.544852 0.019 Uiso 1 1 calc R U . . .
H8B H 0.666853 0.956183 0.602455 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6654(2) 0.66121(17) 0.68094(11) 0.0140(3) Uani 1 1 d . . . . .
H9A H 0.533185 0.716765 0.680126 0.017 Uiso 1 1 calc R U . . .
H9B H 0.652694 0.557375 0.672449 0.017 Uiso 1 1 calc R U . . .
C10 C 0.9985(2) 0.64816(17) 0.59185(11) 0.0159(3) Uani 1 1 d . . . . .
H10A H 0.991313 0.543368 0.583750 0.019 Uiso 1 1 calc R U . . .
H10B H 1.076533 0.693727 0.533014 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7873(2) 0.73550(17) 0.58744(10) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.6943(2) 0.74042(17) 0.47815(11) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.5013(2) 0.71011(17) 0.46384(11) 0.0165(3) Uani 1 1 d . . . . .
H13 H 0.425536 0.676928 0.523066 0.020 Uiso 1 1 calc R U . . .
C14 C 0.4219(2) 0.72937(17) 0.36118(12) 0.0176(3) Uani 1 1 d . . . . .
H14 H 0.291869 0.712190 0.350814 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7335(2) 0.79883(18) 0.29513(11) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.814298 0.827023 0.236932 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5412(2) 0.77494(17) 0.27410(11) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.4738(2) 0.80228(18) 0.16003(12) 0.0207(3) Uani 1 1 d . . . . .
C18 C 0.2017(3) 0.8221(2) 0.04281(13) 0.0311(4) Uani 1 1 d . . . . .
H18A H 0.063616 0.808340 0.043906 0.047 Uiso 1 1 calc R U . . .
H18B H 0.216155 0.925747 0.013400 0.047 Uiso 1 1 calc R U . . .
H18C H 0.273149 0.755454 -0.000714 0.047 Uiso 1 1 calc R U . . .
N1 N 0.81026(19) 0.78402(16) 0.39346(10) 0.0201(3) Uani 1 1 d . . . . .
O1 O 0.73932(16) 0.56699(13) 0.97355(8) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.664730 0.534891 1.021332 0.032 Uiso 1 1 calc R U . . .
O2 O 0.48095(16) 0.55425(13) 0.86963(8) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.28037(17) 0.78702(13) 0.15135(8) 0.0245(3) Uani 1 1 d . . . . .
O4 O 0.57911(19) 0.83609(14) 0.08464(8) 0.0290(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.2214(18) . ?
C1 O1 1.3155(17) . ?
C1 C2 1.5136(18) . ?
C2 C9 1.5376(18) . ?
C2 C7 1.543(2) . ?
C2 C3 1.547(2) . ?
C3 C4 1.5374(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C8 1.5321(19) . ?
C4 C5 1.536(2) . ?
C4 H4 0.9800 . ?
C5 C6 1.533(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C10 1.5283(19) . ?
C6 C7 1.5348(18) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.548(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.5396(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.543(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5188(18) . ?
C12 N1 1.3520(18) . ?
C12 C13 1.391(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9300 . ?
C14 C16 1.392(2) . ?
C14 H14 0.9300 . ?
C15 N1 1.3342(19) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.4905(19) . ?
C17 O4 1.202(2) . ?
C17 O3 1.345(2) . ?
C18 O3 1.4501(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O1 H1 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.30(12) . . ?
O2 C1 C2 123.67(12) . . ?
O1 C1 C2 113.02(12) . . ?
C1 C2 C9 110.08(11) . . ?
C1 C2 C7 109.75(11) . . ?
C9 C2 C7 110.33(11) . . ?
C1 C2 C3 108.34(11) . . ?
C9 C2 C3 109.17(11) . . ?
C7 C2 C3 109.13(12) . . ?
C4 C3 C2 109.04(11) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C8 C4 C5 109.47(12) . . ?
C8 C4 C3 109.47(11) . . ?
C5 C4 C3 109.35(12) . . ?
C8 C4 H4 109.5 . . ?
C5 C4 H4 109.5 . . ?
C3 C4 H4 109.5 . . ?
C6 C5 C4 109.76(11) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C10 C6 C5 109.76(12) . . ?
C10 C6 C7 109.24(11) . . ?
C5 C6 C7 109.67(12) . . ?
C10 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C6 C7 C2 109.04(11) . . ?
C6 C7 H7A 109.9 . . ?
C2 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C4 C8 C11 110.50(11) . . ?
C4 C8 H8A 109.6 . . ?
C11 C8 H8A 109.6 . . ?
C4 C8 H8B 109.6 . . ?
C11 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C2 C9 C11 110.23(11) . . ?
C2 C9 H9A 109.6 . . ?
C11 C9 H9A 109.6 . . ?
C2 C9 H9B 109.6 . . ?
C11 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C6 C10 C11 110.58(11) . . ?
C6 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C9 113.19(11) . . ?
C12 C11 C10 110.05(11) . . ?
C9 C11 C10 108.82(11) . . ?
C12 C11 C8 107.86(11) . . ?
C9 C11 C8 107.60(11) . . ?
C10 C11 C8 109.23(11) . . ?
N1 C12 C13 121.34(13) . . ?
N1 C12 C11 114.92(12) . . ?
C13 C12 C11 123.67(12) . . ?
C14 C13 C12 120.01(13) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C16 118.55(14) . . ?
C13 C14 H14 120.7 . . ?
C16 C14 H14 120.7 . . ?
N1 C15 C16 124.26(13) . . ?
N1 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C14 117.81(13) . . ?
C15 C16 C17 118.11(13) . . ?
C14 C16 C17 124.07(14) . . ?
O4 C17 O3 123.91(14) . . ?
O4 C17 C16 124.01(15) . . ?
O3 C17 C16 112.07(13) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 N1 C12 117.99(13) . . ?
C1 O1 H1 109.5 . . ?
C17 O3 C18 114.93(13) . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_LiMOF30
_database_code_depnum_ccdc_archive 'CCDC 2013042'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_LiMOF30             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.94 eA-3  
RESPONSE: The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules 
within the channels of the framework. The high residual electron density peaks are assoicated 
with the unaccounted for coordinated DEF molecules.When the full DEF molecules were attempted 
to be modelled the refinement became unstable.
;
_vrf_PLAT213_LiMOF30             
;
PROBLEM: Atom C152            has ADP max/min Ratio .....        5.5 prolat
RESPONSE: The framework is severly disordered. Atoms of disordered pyridine rings were 
continuosly unstable in refinement and had to be left isotropic.
;
_vrf_PLAT241_LiMOF30             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O703 Check 
RESPONSE: The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within 
the channels of the framework. The high residual electron density peaks are assoicated with the 
unaccounted for coordinated DEF molecules.When the full DEF molecules were attempted to be 
modelled the refinement became unstable.
;
_vrf_PLAT242_LiMOF30             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C126 Check 
RESPONSE: DFIX and FLAT commands were applied to these atoms, all affiliated with the pyridine carboxylic acid
portion of one ligand. Even then, the thermal parameters were poor and struggled with refinement.
;
_vrf_PLAT430_LiMOF30             
;
PROBLEM: Short Inter D...A Contact  O7       ..O103     .       2.01 Ang.  
RESPONSE: These are associated with a free water molecule that is hydrogen bonding to the 
framework but the protons can't be found on the fourier map.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C235 H200 Li18 N24 O55'
_chemical_formula_weight         4365.10

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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   34.2864(3)
_cell_length_b                   32.1058(3)
_cell_length_c                   31.5037(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1650(10)
_cell_angle_gamma                90
_cell_volume                     34538.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    49838
_cell_measurement_theta_min      3.4390
_cell_measurement_theta_max      72.8170

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.839
_exptl_crystal_F_000             9088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    0.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_reflns_number            128456
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         72.808
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             59992
_reflns_number_gt                52841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.753
_reflns_Friedel_fraction_full    0.792

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
Refined as a 2-component inversion twin.
Refined as an inversion twin.
Multiple LiMOF30 data sets were collected, however, the quality of the data was very poor. 
Attempts were made to increase the quality of the crystals, by varying the solvent v/v ratio,
excluding the use of MeOH, variation in temperature, and/or using a controlled environment
(oven) rather than an oil bath, but the quality of the obtained LiMOF crystals remained the 
same. Analysis of the crystal data suggested the centrosymmetric space group C2/m. However, 
the structure could not be adequately solved in this space group. For this reason, the 
structure was solved in the non-centrosymmetric space group C2. The asymmetric unit was large,
containing nine deprotonated L1 ligands, two one-halves of deprotonated L1 ligands, 18 Li(I) 
cations, four uncoordinated water molecules, two coordinated DEF molecules and nsolvent molecules. 
Four pyridine rings, N13 (N13A), N3 (N3A), N2 (N2A) and N12 (N12A), were each disordered over 
two positions with site occupancies of 0.68 (0.32), 0.57 (0.43), 0.71 (0.29) and 0.85 (0.15),
respectively. The disorder on these rings was extensive and for this reason the hydrogens were intentionally left off and the disordered component was kept isotropic, otherwise it would not hold up in refinement. The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within the channels of the framework. The SQUEEZE routine resulted in a decrease of the R1 value from 25.2 to 19.5%. In a total void volume of 14931 Å, 3144 electrons were SQUEEZE?d from the unit cell, equating to 786 electrons per asymmetric unit (total electron count/Z = 3144/4 = 786). The SQUEEZE?d electron density was attributed to 14 DEF molecules (786/56 = 14); equivalent to 1.4 DEF molecules per L1 ligand (14/10 = 1.4), which was very similar to the results obtained for the previously discussed analogue. Post SQUEEZE, four coordinated DEF molecules were identified, however, only two of the four were able to be satisfactorily modelled. Numerous attempts were made to model the additional DEF molecules, including DFIX, ISOR commands and remaining isotropic, however, each time the refinement became unstable. 
The decision was made to keep the oxygen and/or nitrogen atoms associated with the additional 
coordinated DEF molecules, but even then the thermal parameters were poor which showcases the 
extent of the disorder. The hydrogens have been deliberately left off the disorder components 
and the atoms have been left isotropic, otherwise the structure would not hold up in refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         59992
_refine_ls_number_parameters     3064
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1443
_refine_ls_wR_factor_ref         0.4366
_refine_ls_wR_factor_gt          0.4014
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68356(13) 0.89811(17) 0.68800(14) 0.0268(9) Uani 1 1 d . . . . .
C2 C 0.64538(13) 0.92017(17) 0.68715(15) 0.0274(9) Uani 1 1 d . . . . .
C3 C 0.63414(16) 0.9486(2) 0.65525(18) 0.0391(12) Uani 1 1 d . . . . .
H3 H 0.650312 0.953781 0.633690 0.047 Uiso 1 1 calc R U . . .
C4 C 0.59914(14) 0.96884(18) 0.65566(16) 0.0302(10) Uani 1 1 d . . . . .
H5 H 0.590999 0.987245 0.633846 0.036 Uiso 1 1 calc R U . . .
C5 C 0.61906(15) 0.91361(17) 0.71891(14) 0.0286(10) Uani 1 1 d . . . . .
H4 H 0.625602 0.894089 0.740174 0.034 Uiso 1 1 calc R U . . .
C6 C 0.57553(12) 0.96185(14) 0.68903(12) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.53796(11) 0.98662(13) 0.69338(11) 0.0128(7) Uani 1 1 d . . . . .
C8 C 0.54511(12) 1.01450(15) 0.73284(12) 0.0181(8) Uani 1 1 d . . . . .
H15A H 0.551790 0.997405 0.757827 0.022 Uiso 1 1 calc R U . . .
H15B H 0.566900 1.033089 0.729370 0.022 Uiso 1 1 calc R U . . .
C9 C 0.52827(11) 1.01510(14) 0.65408(12) 0.0164(8) Uani 1 1 d . . . . .
H14A H 0.550124 1.033628 0.650710 0.020 Uiso 1 1 calc R U . . .
H14B H 0.524036 0.998191 0.628565 0.020 Uiso 1 1 calc R U . . .
C10 C 0.49100(10) 1.04105(13) 0.65999(11) 0.0118(7) Uani 1 1 d . . . . .
H13 H 0.485147 1.058874 0.634969 0.014 Uiso 1 1 calc R U . . .
C11 C 0.50303(12) 0.95788(16) 0.69776(12) 0.0188(8) Uani 1 1 d . . . . .
H8A H 0.508772 0.939392 0.721870 0.023 Uiso 1 1 calc R U . . .
H8B H 0.498410 0.940945 0.672309 0.023 Uiso 1 1 calc R U . . .
C12 C 0.50840(11) 1.04000(15) 0.73904(12) 0.0158(8) Uani 1 1 d . . . . .
H11 H 0.513071 1.057122 0.764750 0.019 Uiso 1 1 calc R U . . .
C13 C 0.45680(12) 1.01324(15) 0.66502(12) 0.0189(8) Uani 1 1 d . . . . .
H9A H 0.451265 0.996696 0.639423 0.023 Uiso 1 1 calc R U . . .
H9B H 0.433868 1.029986 0.669023 0.023 Uiso 1 1 calc R U . . .
C14 C 0.49916(10) 1.06870(16) 0.69992(13) 0.0181(9) Uani 1 1 d . . . . .
H12A H 0.476461 1.085796 0.703920 0.022 Uiso 1 1 calc R U . . .
H12B H 0.521214 1.086939 0.696496 0.022 Uiso 1 1 calc R U . . .
C15 C 0.47353(12) 1.01072(15) 0.74392(13) 0.0190(8) Uani 1 1 d . . . . .
H10A H 0.479194 0.993090 0.768714 0.023 Uiso 1 1 calc R U . . .
H10B H 0.450394 1.027050 0.748168 0.023 Uiso 1 1 calc R U . . .
C16 C 0.46578(11) 0.98377(14) 0.70431(12) 0.0141(7) Uani 1 1 d . . . . .
C17 C 0.43052(13) 0.95490(16) 0.70964(13) 0.0214(8) Uani 1 1 d . . . . .
C18 C 0.3967(3) 0.9559(4) 0.6805(3) 0.063(3) Uani 0.713(13) 1 d . . P A 11
H18 H 0.395405 0.973794 0.657273 0.075 Uiso 0.713(13) 1 calc R U P A 11
C19 C 0.3659(3) 0.9300(4) 0.6869(3) 0.056(3) Uani 0.713(13) 1 d . . P A 11
H19 H 0.342923 0.931043 0.668783 0.067 Uiso 0.713(13) 1 calc R U P A 11
C20 C 0.4031(2) 0.9031(3) 0.7486(2) 0.0359(19) Uani 0.713(13) 1 d . . P A 11
H20 H 0.405053 0.885872 0.772397 0.043 Uiso 0.713(13) 1 calc R U P A 11
N1 N 0.4336(2) 0.9283(3) 0.7422(2) 0.0404(19) Uani 0.713(13) 1 d . . P A 11
C18A C 0.4189(6) 0.9331(7) 0.6786(7) 0.039(5) Uiso 0.287(13) 1 d . . P A 12
H18A H 0.431418 0.933628 0.653614 0.047 Uiso 0.287(13) 1 calc R U P A 12
N1A N 0.4181(6) 0.9487(7) 0.7529(6) 0.049(5) Uiso 0.287(13) 1 d . . P A 12
C19A C 0.3873(5) 0.9086(6) 0.6823(5) 0.027(4) Uiso 0.287(13) 1 d . . P A 12
H19K H 0.376229 0.895235 0.657876 0.033 Uiso 0.287(13) 1 calc R U P A 12
C20A C 0.3848(6) 0.9243(7) 0.7541(7) 0.040(5) Uiso 0.287(13) 1 d . . P A 12
H20K H 0.372423 0.923885 0.779175 0.048 Uiso 0.287(13) 1 calc R U P A 12
C21 C 0.36963(14) 0.90174(17) 0.72158(15) 0.0280(9) Uani 1 1 d . . . . .
C22 C 0.33574(15) 0.87309(19) 0.72772(15) 0.0328(11) Uani 1 1 d . . . . .
C23 C 0.26703(15) 1.32228(16) 0.80842(16) 0.0284(10) Uani 1 1 d . . . . .
C24 C 0.29422(13) 1.28608(16) 0.80400(15) 0.0233(9) Uani 1 1 d . . . . .
C25 C 0.32252(16) 1.27636(19) 0.83616(17) 0.0348(11) Uani 1 1 d . . . . .
H31 H 0.326065 1.292900 0.860431 0.042 Uiso 1 1 calc R U . . .
C26 C 0.34562(16) 1.24163(18) 0.83185(18) 0.0333(11) Uani 1 1 d . . . . .
H32 H 0.363361 1.233195 0.854275 0.040 Uiso 1 1 calc R U . . .
C27 C 0.29011(17) 1.26082(18) 0.76739(17) 0.0329(11) Uani 1 1 d . . . . .
H30 H 0.270285 1.266684 0.746103 0.039 Uiso 1 1 calc R U . . .
C28 C 0.34221(12) 1.21911(15) 0.79349(14) 0.0199(8) Uani 1 1 d . . . . .
C29 C 0.36813(11) 1.18147(13) 0.78628(11) 0.0118(7) Uani 1 1 d . . . . .
C30 C 0.34369(10) 1.14126(13) 0.78370(11) 0.0111(7) Uani 1 1 d . . . . .
H38A H 0.322959 1.143689 0.760771 0.013 Uiso 1 1 calc R U . . .
H38B H 0.331624 1.137524 0.810133 0.013 Uiso 1 1 calc R U . . .
C31 C 0.40240(11) 1.17803(14) 0.82192(11) 0.0142(7) Uani 1 1 d . . . . .
H41A H 0.418387 1.202967 0.822154 0.017 Uiso 1 1 calc R U . . .
H41B H 0.392005 1.175611 0.849446 0.017 Uiso 1 1 calc R U . . .
C32 C 0.42751(11) 1.13985(14) 0.81412(11) 0.0144(7) Uani 1 1 d . . . . .
H37 H 0.448314 1.137089 0.837399 0.017 Uiso 1 1 calc R U . . .
C33 C 0.38621(12) 1.18751(14) 0.74343(12) 0.0162(8) Uani 1 1 d . . . . .
H35A H 0.365548 1.189652 0.720390 0.019 Uiso 1 1 calc R U . . .
H35B H 0.401362 1.213060 0.744243 0.019 Uiso 1 1 calc R U . . .
C34 C 0.40222(11) 1.10015(13) 0.81144(12) 0.0149(7) Uani 1 1 d . . . . .
H39A H 0.418615 1.076324 0.806517 0.018 Uiso 1 1 calc R U . . .
H39B H 0.391165 1.095937 0.838398 0.018 Uiso 1 1 calc R U . . .
C35 C 0.44579(10) 1.14606(14) 0.77184(12) 0.0145(7) Uani 1 1 d . . . . .
H42A H 0.461771 1.171034 0.773282 0.017 Uiso 1 1 calc R U . . .
H42B H 0.462414 1.122518 0.766562 0.017 Uiso 1 1 calc R U . . .
C36 C 0.41293(11) 1.15001(14) 0.73559(12) 0.0160(7) Uani 1 1 d . . . . .
H36 H 0.424500 1.153959 0.708541 0.019 Uiso 1 1 calc R U . . .
C37 C 0.38770(12) 1.11056(14) 0.73294(12) 0.0168(8) Uani 1 1 d . . . . .
H40A H 0.403710 1.086821 0.726657 0.020 Uiso 1 1 calc R U . . .
H40B H 0.367056 1.113399 0.709964 0.020 Uiso 1 1 calc R U . . .
C38 C 0.36917(11) 1.10284(13) 0.77578(12) 0.0138(7) Uani 1 1 d . . . . .
C39 C 0.34420(12) 1.06355(14) 0.77216(13) 0.0201(8) Uani 1 1 d . . . . .
C40 C 0.35423(17) 1.02981(19) 0.7991(2) 0.0415(13) Uani 1 1 d . . . . .
H45 H 0.376282 1.030661 0.818587 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3307(2) 0.9959(3) 0.7959(2) 0.0571(18) Uani 1 1 d . . . . .
H46 H 0.335264 0.974089 0.815067 0.069 Uiso 1 1 calc R U . . .
C42 C 0.29339(16) 1.02776(18) 0.73841(16) 0.0328(10) Uani 1 1 d . . . . .
H47 H 0.273200 1.026742 0.716645 0.039 Uiso 1 1 calc R U . . .
C43 C 0.29988(15) 0.99317(17) 0.76451(17) 0.0312(10) Uani 1 1 d . . . . .
C44 C 0.27485(18) 0.9543(2) 0.7607(2) 0.0426(13) Uani 1 1 d . . . . .
C45 C 0.23298(13) 0.82284(15) 0.77830(13) 0.0219(8) Uani 1 1 d . . . . .
C46 C 0.20655(13) 0.78702(15) 0.78622(13) 0.0214(8) Uani 1 1 d . . . . .
C47 C 0.21538(17) 0.76040(18) 0.82035(17) 0.0360(11) Uani 1 1 d . . . . .
H52 H 0.238390 0.764398 0.837866 0.043 Uiso 1 1 calc R U . . .
C48 C 0.19122(16) 0.72871(18) 0.82871(16) 0.0339(11) Uani 1 1 d . . . . .
H53 H 0.196208 0.712831 0.853287 0.041 Uiso 1 1 calc R U . . .
C49 C 0.17428(15) 0.77727(18) 0.75909(17) 0.0351(11) Uani 1 1 d . . . . .
H238 H 0.168165 0.793582 0.735018 0.042 Uiso 1 1 calc R U . . .
C50 C 0.15998(12) 0.72037(14) 0.80122(14) 0.0200(8) Uani 1 1 d . . . . .
C53 C 0.09792(10) 0.68039(13) 0.77810(11) 0.0114(7) Uani 1 1 d . . . . .
H56A H 0.082480 0.705566 0.779686 0.014 Uiso 1 1 calc R U . . .
H56B H 0.106339 0.678462 0.749580 0.014 Uiso 1 1 calc R U . . .
C54 C 0.07274(11) 0.64248(14) 0.78677(11) 0.0141(7) Uani 1 1 d . . . . .
H57 H 0.050504 0.641060 0.764981 0.017 Uiso 1 1 calc R U . . .
C55 C 0.11884(12) 0.68763(14) 0.85490(13) 0.0182(8) Uani 1 1 d . . . . .
H59A H 0.103748 0.713129 0.855682 0.022 Uiso 1 1 calc R U . . .
H59B H 0.140654 0.689391 0.876678 0.022 Uiso 1 1 calc R U . . .
C56 C 0.09259(11) 0.64970(13) 0.86403(11) 0.0141(7) Uani 1 1 d . . . . .
H60 H 0.083155 0.653000 0.892289 0.017 Uiso 1 1 calc R U . . .
C57 C 0.05741(11) 0.64772(14) 0.83053(12) 0.0156(7) Uani 1 1 d . . . . .
H61A H 0.040725 0.624391 0.836367 0.019 Uiso 1 1 calc R U . . .
H61B H 0.042140 0.673101 0.831219 0.019 Uiso 1 1 calc R U . . .
C58 C 0.11714(12) 0.61023(14) 0.86355(13) 0.0173(8) Uani 1 1 d . . . . .
H62A H 0.101430 0.586524 0.870625 0.021 Uiso 1 1 calc R U . . .
H62B H 0.139197 0.612351 0.884990 0.021 Uiso 1 1 calc R U . . .
C59 C 0.09738(12) 0.60216(14) 0.78497(13) 0.0171(8) Uani 1 1 d . . . . .
H63A H 0.081132 0.578227 0.789955 0.021 Uiso 1 1 calc R U . . .
H63B H 0.106470 0.599313 0.756840 0.021 Uiso 1 1 calc R U . . .
C60 C 0.13265(12) 0.60309(14) 0.81850(12) 0.0157(8) Uani 1 1 d . . . . .
C61 C 0.15706(13) 0.56368(16) 0.81780(14) 0.0229(9) Uani 1 1 d . . . . .
C62 C 0.18693(16) 0.56026(18) 0.84766(16) 0.0303(10) Uani 1 1 d . . . . .
H66 H 0.192896 0.581871 0.866806 0.036 Uiso 1 1 calc R U . . .
C63 C 0.20774(17) 0.5262(2) 0.84969(18) 0.0365(12) Uani 1 1 d . . . . .
H67 H 0.227690 0.523558 0.871561 0.044 Uiso 1 1 calc R U . . .
C64 C 0.1716(3) 0.4983(3) 0.7897(3) 0.083(3) Uani 1 1 d . . . . .
H68 H 0.167440 0.478897 0.767833 0.099 Uiso 1 1 calc R U . . .
C65 C 0.20156(17) 0.49324(18) 0.82061(19) 0.0354(11) Uani 1 1 d . . . . .
C66 C 0.22636(19) 0.4548(2) 0.8210(2) 0.0419(13) Uani 1 1 d . . . . .
C67 C 0.16449(18) 0.3752(2) 0.85850(18) 0.0395(12) Uani 1 1 d . . . . .
C68 C 0.13030(16) 0.4033(2) 0.86675(17) 0.0365(11) Uani 1 1 d . . . . .
C69 C 0.1302(3) 0.4243(4) 0.9051(3) 0.073(2) Uani 1 1 d . . . . .
H73 H 0.151157 0.421212 0.925742 0.087 Uiso 1 1 calc R U . . .
C70 C 0.0999(3) 0.4491(3) 0.9130(3) 0.068(2) Uani 1 1 d . . . . .
H75 H 0.099588 0.461710 0.939574 0.082 Uiso 1 1 calc R U . . .
C71 C 0.0971(2) 0.4073(3) 0.8383(3) 0.0602(18) Uani 1 1 d . . . . .
H74 H 0.095261 0.392029 0.813091 0.072 Uiso 1 1 calc R U . . .
C72 C 0.07025(14) 0.45594(18) 0.88308(16) 0.0289(10) Uani 1 1 d . . . . .
C73 C 0.03519(11) 0.48447(14) 0.89162(12) 0.0150(8) Uani 1 1 d . . . . .
C74 C -0.00193(12) 0.45856(14) 0.89444(13) 0.0181(8) Uani 1 1 d . . . . .
H85A H 0.002286 0.438530 0.917443 0.022 Uiso 1 1 calc R U . . .
H85B H -0.007823 0.443309 0.868059 0.022 Uiso 1 1 calc R U . . .
C75 C -0.03671(11) 0.48698(14) 0.90248(12) 0.0152(8) Uani 1 1 d . . . . .
C76 C -0.04275(12) 0.51891(14) 0.86604(12) 0.0165(8) Uani 1 1 d . . . . .
H84A H -0.049621 0.504503 0.839344 0.020 Uiso 1 1 calc R U . . .
H84B H -0.064149 0.537437 0.871255 0.020 Uiso 1 1 calc R U . . .
C77 C -0.02683(11) 0.51145(14) 0.94435(12) 0.0150(7) Uani 1 1 d . . . . .
H83A H -0.022937 0.492187 0.968077 0.018 Uiso 1 1 calc R U . . .
H83B H -0.048418 0.529763 0.949470 0.018 Uiso 1 1 calc R U . . .
C78 C 0.02823(12) 0.51575(14) 0.85497(12) 0.0158(8) Uani 1 1 d . . . . .
H81A H 0.051653 0.532291 0.852859 0.019 Uiso 1 1 calc R U . . .
H81B H 0.022546 0.500933 0.828301 0.019 Uiso 1 1 calc R U . . .
C79 C 0.04454(12) 0.50909(15) 0.93331(12) 0.0179(8) Uani 1 1 d . . . . .
H78A H 0.049221 0.489875 0.956982 0.022 Uiso 1 1 calc R U . . .
H78B H 0.068076 0.525494 0.931415 0.022 Uiso 1 1 calc R U . . .
C80 C 0.01083(11) 0.53744(14) 0.94102(12) 0.0139(7) Uani 1 1 d . . . . .
H79 H 0.017040 0.552729 0.967700 0.017 Uiso 1 1 calc R U . . .
C81 C 0.00340(11) 0.56895(14) 0.90377(13) 0.0157(8) Uani 1 1 d . . . . .
H82A H -0.018439 0.586992 0.908699 0.019 Uiso 1 1 calc R U . . .
H82B H 0.026411 0.586114 0.901583 0.019 Uiso 1 1 calc R U . . .
C82 C -0.00579(11) 0.54404(14) 0.86280(11) 0.0150(7) Uani 1 1 d . . . . .
H80 H -0.010115 0.563486 0.838865 0.018 Uiso 1 1 calc R U . . .
C83 C 0.27450(18) 0.3313(2) 0.97162(19) 0.0417(13) Uani 1 1 d . . . . .
C84 C 0.29902(17) 0.29217(19) 0.97274(19) 0.0360(11) Uani 1 1 d . . . . .
C85 C 0.29194(15) 0.25940(19) 0.94525(18) 0.0337(11) Uani 1 1 d . . . . .
H90 H 0.271230 0.261407 0.924164 0.040 Uiso 1 1 calc R U . . .
C86 C 0.33021(19) 0.2896(2) 1.0031(2) 0.0476(14) Uani 1 1 d . . . . .
H89 H 0.336492 0.312123 1.021023 0.057 Uiso 1 1 calc R U . . .
C87 C 0.31401(13) 0.22389(15) 0.94752(14) 0.0219(8) Uani 1 1 d . . . . .
H91 H 0.308137 0.202092 0.928575 0.026 Uiso 1 1 calc R U . . .
C88 C 0.34493(12) 0.22090(15) 0.97812(15) 0.0206(8) Uani 1 1 d . . . . .
C89 C 0.36905(11) 0.18108(13) 0.97901(12) 0.0138(7) Uani 1 1 d . . . . .
C90 C 0.40398(11) 0.18388(13) 1.01334(12) 0.0126(7) Uani 1 1 d . . . . .
H94A H 0.420436 0.207374 1.007437 0.015 Uiso 1 1 calc R U . . .
H94B H 0.394514 0.188044 1.041132 0.015 Uiso 1 1 calc R U . . .
C91 C 0.42741(10) 0.14405(13) 1.01326(11) 0.0104(7) Uani 1 1 d . . . . .
H96 H 0.449345 0.145689 1.035395 0.012 Uiso 1 1 calc R U . . .
C92 C 0.40906(11) 0.13514(14) 0.93563(12) 0.0166(8) Uani 1 1 d . . . . .
H99 H 0.419234 0.131537 0.907770 0.020 Uiso 1 1 calc R U . . .
C93 C 0.44332(10) 0.13808(13) 0.97020(11) 0.0133(7) Uani 1 1 d . . . . .
H97A H 0.458854 0.112819 0.970441 0.016 Uiso 1 1 calc R U . . .
H97B H 0.460012 0.161386 0.964295 0.016 Uiso 1 1 calc R U . . .
C94 C 0.38454(11) 0.17526(14) 0.93537(12) 0.0161(8) Uani 1 1 d . . . . .
H95A H 0.400567 0.198960 0.929008 0.019 Uiso 1 1 calc R U . . .
H95B H 0.362807 0.173461 0.913501 0.019 Uiso 1 1 calc R U . . .
C95 C 0.38299(12) 0.09837(14) 0.94433(12) 0.0166(8) Uani 1 1 d . . . . .
H10C H 0.397881 0.072742 0.943504 0.020 Uiso 1 1 calc R U . . .
H10D H 0.361327 0.096892 0.922344 0.020 Uiso 1 1 calc R U . . .
C96 C 0.34304(11) 0.14419(14) 0.98905(12) 0.0154(7) Uani 1 1 d . . . . .
H98A H 0.320651 0.142688 0.967960 0.018 Uiso 1 1 calc R U . . .
H98B H 0.333426 0.148130 1.016798 0.018 Uiso 1 1 calc R U . . .
C97 C 0.40157(11) 0.10721(13) 1.02254(12) 0.0137(7) Uani 1 1 d . . . . .
H10E H 0.391951 0.110847 1.050328 0.016 Uiso 1 1 calc R U . . .
H10F H 0.417021 0.081862 1.023291 0.016 Uiso 1 1 calc R U . . .
C98 C 0.36679(11) 0.10290(14) 0.98879(12) 0.0153(8) Uani 1 1 d . . . . .
C99 C 0.34042(11) 0.06720(14) 0.99713(13) 0.0173(8) Uani 1 1 d . . . . .
C100 C 0.34592(14) 0.04373(16) 1.03502(15) 0.0261(9) Uani 1 1 d . . . . .
H104 H 0.366627 0.049559 1.055287 0.031 Uiso 1 1 calc R U . . .
C101 C 0.28851(16) 0.0247(2) 0.97298(17) 0.0345(11) Uani 1 1 d . . . . .
H106 H 0.270046 0.017132 0.950870 0.041 Uiso 1 1 calc R U . . .
C102 C 0.32001(17) 0.01196(19) 1.04147(17) 0.0358(11) Uani 1 1 d . . . . .
H105 H 0.321421 -0.001803 1.067536 0.043 Uiso 1 1 calc R U . . .
C103 C 0.29176(15) 0.00042(18) 1.00908(16) 0.0290(10) Uani 1 1 d . . . . .
C104 C 0.31481(14) 0.38265(19) 0.69052(16) 0.0342(11) Uani 1 1 d . . . . .
C105 C 0.35536(15) 0.36348(19) 0.69529(16) 0.0319(10) Uani 1 1 d . . . . .
C106 C 0.38085(13) 0.36818(18) 0.66455(15) 0.0291(10) Uani 1 1 d . . . . .
H110 H 0.373586 0.384977 0.641109 0.035 Uiso 1 1 calc R U . . .
C107 C 0.36714(17) 0.3390(2) 0.73152(19) 0.0413(12) Uani 1 1 d . . . . .
H111 H 0.351046 0.336334 0.753607 0.050 Uiso 1 1 calc R U . . .
C108 C 0.40261(15) 0.31916(18) 0.73352(16) 0.0324(10) Uani 1 1 d . . . . .
H112 H 0.410586 0.302374 0.756756 0.039 Uiso 1 1 calc R U . . .
C109 C 0.42647(11) 0.32423(14) 0.70087(13) 0.0181(8) Uani 1 1 d . . . . .
C110 C 0.46441(11) 0.29904(15) 0.70131(12) 0.0157(8) Uani 1 1 d . . . . .
C111 C 0.47515(11) 0.27678(14) 0.74405(12) 0.0152(7) Uani 1 1 d . . . . .
H11A H 0.479668 0.297247 0.766609 0.018 Uiso 1 1 calc R U . . .
H11B H 0.453634 0.259066 0.750772 0.018 Uiso 1 1 calc R U . . .
C112 C 0.51182(11) 0.25058(14) 0.74144(11) 0.0154(8) Uani 1 1 d . . . . .
H121 H 0.518254 0.236499 0.768774 0.018 Uiso 1 1 calc R U . . .
C113 C 0.50571(12) 0.21836(15) 0.70656(13) 0.0185(8) Uani 1 1 d . . . . .
H12C H 0.484886 0.199489 0.712815 0.022 Uiso 1 1 calc R U . . .
H12D H 0.529470 0.202218 0.705169 0.022 Uiso 1 1 calc R U . . .
C114 C 0.49884(11) 0.32756(13) 0.69194(13) 0.0141(7) Uani 1 1 d . . . . .
H11E H 0.503170 0.348202 0.714350 0.017 Uiso 1 1 calc R U . . .
H11F H 0.492513 0.342068 0.665202 0.017 Uiso 1 1 calc R U . . .
C115 C 0.49493(12) 0.23983(14) 0.66358(13) 0.0177(8) Uani 1 1 d . . . . .
H118 H 0.490471 0.218856 0.641070 0.021 Uiso 1 1 calc R U . . .
C116 C 0.45785(11) 0.26602(14) 0.66616(12) 0.0149(7) Uani 1 1 d . . . . .
H11C H 0.436273 0.248058 0.672148 0.018 Uiso 1 1 calc R U . . .
H11D H 0.451026 0.279579 0.638983 0.018 Uiso 1 1 calc R U . . .
C117 C 0.52860(11) 0.26877(14) 0.65364(12) 0.0154(7) Uani 1 1 d . . . . .
H11G H 0.521865 0.282778 0.626694 0.018 Uiso 1 1 calc R U . . .
H11H H 0.552073 0.252451 0.651057 0.018 Uiso 1 1 calc R U . . .
C118 C 0.54631(11) 0.27853(14) 0.73166(12) 0.0152(7) Uani 1 1 d . . . . .
H12E H 0.551593 0.298646 0.754431 0.018 Uiso 1 1 calc R U . . .
H12F H 0.569590 0.261667 0.729994 0.018 Uiso 1 1 calc R U . . .
C119 C 0.53653(10) 0.30141(14) 0.68929(11) 0.0136(7) Uani 1 1 d . . . . .
C120 C 0.56971(11) 0.32944(13) 0.67947(12) 0.0154(7) Uani 1 1 d . . . . .
C121 C 0.5888(2) 0.3539(3) 0.7090(2) 0.0214(18) Uiso 0.554(13) 1 d . . P B 9
H12J H 0.580450 0.354846 0.736316 0.026 Uiso 0.554(13) 1 calc R U P B 9
C122 C 0.6201(3) 0.3772(4) 0.6998(3) 0.029(2) Uani 0.554(13) 1 d . . P B 9
H122 H 0.633205 0.393372 0.721025 0.035 Uiso 0.554(13) 1 calc R U P B 9
C123 C 0.6131(3) 0.3509(3) 0.6315(2) 0.023(2) Uani 0.554(13) 1 d . . P B 9
H123 H 0.621419 0.349388 0.604243 0.028 Uiso 0.554(13) 1 calc R U P B 9
N11 N 0.5826(3) 0.3265(3) 0.6397(2) 0.036(3) Uani 0.554(13) 1 d . . P B 9
C21A C 0.6011(2) 0.3358(3) 0.7094(2) 0.012(2) Uiso 0.446(13) 1 d . . P B 10
H21K H 0.601047 0.323786 0.736288 0.014 Uiso 0.446(13) 1 calc R U P B 10
N11A N 0.5676(2) 0.3496(3) 0.6419(2) 0.017(2) Uiso 0.446(13) 1 d . . P B 10
C23A C 0.5989(3) 0.3711(4) 0.6320(3) 0.019(2) Uiso 0.446(13) 1 d . . P B 10
H23A H 0.597994 0.382877 0.604938 0.023 Uiso 0.446(13) 1 calc R U P B 10
C22A C 0.6317(3) 0.3593(4) 0.7002(3) 0.019(2) Uiso 0.446(13) 1 d . . P B 10
H22A H 0.652449 0.363769 0.720861 0.023 Uiso 0.446(13) 1 calc R U P B 10
C124 C 0.63252(12) 0.37717(16) 0.65921(14) 0.0243(9) Uani 1 1 d . . . . .
C130 C 0.03559(12) 0.48232(15) 0.49300(15) 0.0243(9) Uani 1 1 d . . . . .
C131 C 0.02642(12) 0.51128(16) 0.45378(14) 0.0212(8) Uani 1 1 d . . . . .
H13A H 0.048875 0.528806 0.449943 0.025 Uiso 1 1 calc R U . . .
H13B H 0.020918 0.494631 0.428244 0.025 Uiso 1 1 calc R U . . .
C132 C 0.000000 0.4561(3) 0.500000 0.0388(18) Uani 1 2 d S T P . .
H13C H 0.006024 0.438311 0.524604 0.047 Uiso 0.5 1 calc R U P . .
H13D H -0.006023 0.438308 0.475398 0.047 Uiso 0.5 1 calc R U P . .
C133 C -0.00959(12) 0.53878(17) 0.46114(13) 0.0229(9) Uani 1 1 d . . . . .
H130 H -0.015905 0.556267 0.435959 0.028 Uiso 1 1 calc R U . . .
C134 C 0.04459(14) 0.51157(19) 0.53200(16) 0.0316(11) Uani 1 1 d . . . . .
H13E H 0.051335 0.494953 0.557311 0.038 Uiso 1 1 calc R U . . .
H13F H 0.066885 0.529051 0.527343 0.038 Uiso 1 1 calc R U . . .
C135 C 0.2387(2) 0.4717(3) 0.5742(2) 0.071(3) Uani 1 1 d . . . . .
C136 C 0.21115(15) 0.50508(19) 0.58539(15) 0.0332(11) Uani 1 1 d . . . . .
N13 N 0.19331(17) 0.5587(2) 0.6292(2) 0.0324(17) Uani 0.737(14) 1 d . . P C 7
C137 C 0.1788(4) 0.5141(4) 0.5568(3) 0.062(4) Uani 0.737(14) 1 d . . P C 7
H137 H 0.174597 0.499025 0.531576 0.075 Uiso 0.737(14) 1 calc R U P C 7
C138 C 0.2169(2) 0.5262(3) 0.6223(2) 0.035(2) Uani 0.737(14) 1 d . . P C 7
H138 H 0.236776 0.518575 0.642818 0.042 Uiso 0.737(14) 1 calc R U P C 7
C139 C 0.1534(2) 0.5445(3) 0.5655(2) 0.036(2) Uani 0.737(14) 1 d . . P C 7
H139 H 0.131301 0.549758 0.547018 0.043 Uiso 0.737(14) 1 calc R U P C 7
C39A C 0.1702(4) 0.5639(4) 0.5673(4) 0.009(3) Uiso 0.263(14) 1 d . . P C 8
H39C H 0.160573 0.582303 0.546046 0.010 Uiso 0.263(14) 1 calc R U P C 8
N13A N 0.1773(4) 0.5419(5) 0.6390(4) 0.016(3) Uiso 0.263(14) 1 d . . P C 8
C38A C 0.2027(6) 0.5112(6) 0.6289(5) 0.019(4) Uiso 0.263(14) 1 d . . P C 8
H38C H 0.214559 0.494191 0.650220 0.023 Uiso 0.263(14) 1 calc R U P C 8
C37A C 0.1939(5) 0.5330(6) 0.5579(5) 0.018(4) Uiso 0.263(14) 1 d . . P C 8
H37A H 0.199097 0.530555 0.529530 0.022 Uiso 0.263(14) 1 calc R U P C 8
C140 C 0.16115(11) 0.56808(13) 0.60321(13) 0.0168(7) Uani 1 1 d . . . . .
C141 C 0.13456(11) 0.60345(14) 0.61228(12) 0.0159(7) Uani 1 1 d . . . . .
C142 C 0.09889(12) 0.60534(14) 0.57909(13) 0.0174(8) Uani 1 1 d . . . . .
H14E H 0.107779 0.607444 0.550797 0.021 Uiso 1 1 calc R U . . .
H14F H 0.083874 0.579837 0.580368 0.021 Uiso 1 1 calc R U . . .
C143 C 0.07272(10) 0.64249(14) 0.58687(11) 0.0121(7) Uani 1 1 d . . . . .
H149 H 0.050307 0.642999 0.565257 0.015 Uiso 1 1 calc R U . . .
C144 C 0.05815(11) 0.63800(14) 0.63144(11) 0.0143(7) Uani 1 1 d . . . . .
H15E H 0.042746 0.612764 0.632715 0.017 Uiso 1 1 calc R U . . .
H15F H 0.041638 0.661509 0.637139 0.017 Uiso 1 1 calc R U . . .
C145 C 0.09357(11) 0.63620(15) 0.66514(12) 0.0179(8) Uani 1 1 d . . . . .
H150 H 0.084256 0.633420 0.693516 0.021 Uiso 1 1 calc R U . . .
C146 C 0.11978(11) 0.59998(14) 0.65715(12) 0.0167(7) Uani 1 1 d . . . . .
H14G H 0.105439 0.574137 0.659309 0.020 Uiso 1 1 calc R U . . .
H14H H 0.141947 0.599618 0.678562 0.020 Uiso 1 1 calc R U . . .
C147 C 0.15759(12) 0.64462(15) 0.61028(14) 0.0203(8) Uani 1 1 d . . . . .
H14C H 0.180165 0.643977 0.631170 0.024 Uiso 1 1 calc R U . . .
H14D H 0.166933 0.647613 0.582283 0.024 Uiso 1 1 calc R U . . .
C148 C 0.09553(11) 0.68305(14) 0.58536(12) 0.0132(7) Uani 1 1 d . . . . .
H15G H 0.078805 0.706304 0.591325 0.016 Uiso 1 1 calc R U . . .
H15H H 0.104142 0.686923 0.557133 0.016 Uiso 1 1 calc R U . . .
C149 C 0.11678(12) 0.67708(15) 0.66295(13) 0.0187(8) Uani 1 1 d . . . . .
H15C H 0.100041 0.700505 0.668311 0.022 Uiso 1 1 calc R U . . .
H15D H 0.138693 0.677002 0.684689 0.022 Uiso 1 1 calc R U . . .
C150 C 0.13179(11) 0.68165(14) 0.61912(12) 0.0141(7) Uani 1 1 d . . . . .
C151 C 0.15580(12) 0.72159(15) 0.61731(14) 0.0199(8) Uani 1 1 d . . . . .
N14 N 0.1687(2) 0.7449(3) 0.6557(2) 0.040(2) Uani 0.621(13) 1 d . . P D 3
C152 C 0.1650(3) 0.7349(3) 0.5805(2) 0.027(2) Uani 0.621(13) 1 d . . P D 3
H152 H 0.156893 0.719863 0.556059 0.032 Uiso 0.621(13) 1 calc R U P D 3
C153 C 0.1868(4) 0.7714(4) 0.5767(3) 0.046(3) Uani 0.621(13) 1 d . . P D 3
H153 H 0.190214 0.782240 0.549981 0.055 Uiso 0.621(13) 1 calc R U P D 3
C154 C 0.1911(2) 0.7790(3) 0.6520(2) 0.0253(19) Uani 0.621(13) 1 d . . P D 3
H154 H 0.198869 0.794861 0.675982 0.030 Uiso 0.621(13) 1 calc R U P D 3
N14A N 0.1860(3) 0.7250(3) 0.6457(3) 0.014(2) Uiso 0.379(13) 1 d . . P D 4
C54A C 0.2083(4) 0.7610(4) 0.6443(4) 0.019(3) Uiso 0.379(13) 1 d . . P D 4
H54A H 0.227982 0.765558 0.666083 0.023 Uiso 0.379(13) 1 calc R U P D 4
C53A C 0.1721(4) 0.7862(5) 0.5809(5) 0.027(3) Uiso 0.379(13) 1 d . . P D 4
H53A H 0.165122 0.807728 0.561976 0.032 Uiso 0.379(13) 1 calc R U P D 4
C52A C 0.1524(4) 0.7489(5) 0.5786(4) 0.018(3) Uiso 0.379(13) 1 d . . P D 4
H52A H 0.137444 0.740916 0.553874 0.022 Uiso 0.379(13) 1 calc R U P D 4
C155 C 0.20279(14) 0.79063(17) 0.61219(15) 0.0261(9) Uani 1 1 d . . . . .
C156 C 0.22840(15) 0.82830(18) 0.61029(16) 0.0319(11) Uani 1 1 d . . . . .
C157 C 0.26885(16) 0.9587(2) 0.59777(18) 0.0370(12) Uani 1 1 d . . . . .
C158 C 0.29606(18) 0.9946(2) 0.5934(2) 0.0427(14) Uani 1 1 d . . . . .
C159 C 0.2916(2) 1.0248(3) 0.5611(2) 0.0557(17) Uani 1 1 d . . . . .
H164 H 0.271349 1.020698 0.539800 0.067 Uiso 1 1 calc R U . . .
C160 C 0.3180(2) 1.0121(3) 0.6281(2) 0.0561(18) Uani 1 1 d . . . . .
H163 H 0.314794 1.001768 0.655133 0.067 Uiso 1 1 calc R U . . .
C161 C 0.3126(3) 1.0572(2) 0.5581(2) 0.0532(17) Uani 1 1 d . . . . .
H165 H 0.307201 1.075978 0.535817 0.064 Uiso 1 1 calc R U . . .
C162 C 0.34254(15) 1.06390(19) 0.58740(18) 0.0326(11) Uani 1 1 d . . . . .
C163 C 0.36844(13) 1.10121(16) 0.58299(14) 0.0215(9) Uani 1 1 d . . . . .
C164 C 0.38614(12) 1.10166(15) 0.53895(13) 0.0197(8) Uani 1 1 d . . . . .
H17E H 0.402170 1.077047 0.536436 0.024 Uiso 1 1 calc R U . . .
H17F H 0.365104 1.100960 0.516208 0.024 Uiso 1 1 calc R U . . .
C165 C 0.41113(13) 1.14075(17) 0.53431(13) 0.0246(9) Uani 1 1 d . . . . .
H173 H 0.422225 1.140030 0.506722 0.029 Uiso 1 1 calc R U . . .
C166 C 0.44466(11) 1.14223(15) 0.57031(12) 0.0179(8) Uani 1 1 d . . . . .
H17A H 0.461349 1.118001 0.568617 0.021 Uiso 1 1 calc R U . . .
H17B H 0.460442 1.166947 0.567324 0.021 Uiso 1 1 calc R U . . .
C167 C 0.42758(11) 1.14291(15) 0.61257(12) 0.0170(8) Uani 1 1 d . . . . .
H169 H 0.448911 1.143242 0.635468 0.020 Uiso 1 1 calc R U . . .
C168 C 0.40227(13) 1.10433(17) 0.61742(15) 0.0251(9) Uani 1 1 d . . . . .
H16A H 0.418493 1.079658 0.616419 0.030 Uiso 1 1 calc R U . . .
H16B H 0.391952 1.105074 0.645084 0.030 Uiso 1 1 calc R U . . .
C169 C 0.34359(13) 1.14024(18) 0.58644(15) 0.0273(10) Uani 1 1 d . . . . .
H17C H 0.333618 1.141148 0.614274 0.033 Uiso 1 1 calc R U . . .
H17D H 0.321401 1.139315 0.565064 0.033 Uiso 1 1 calc R U . . .
C170 C 0.38548(15) 1.17842(18) 0.53620(17) 0.0333(11) Uani 1 1 d . . . . .
H17G H 0.364528 1.177305 0.513392 0.040 Uiso 1 1 calc R U . . .
H17H H 0.400713 1.203417 0.532527 0.040 Uiso 1 1 calc R U . . .
C171 C 0.40249(13) 1.18138(17) 0.61610(16) 0.0272(10) Uani 1 1 d . . . . .
H17I H 0.418076 1.206238 0.613045 0.033 Uiso 1 1 calc R U . . .
H17J H 0.392227 1.182180 0.643791 0.033 Uiso 1 1 calc R U . . .
C172 C 0.36794(15) 1.17977(17) 0.57997(19) 0.0340(11) Uani 1 1 d . . . . .
C173 C 0.3454(2) 1.2204(3) 0.5745(3) 0.066(2) Uani 1 1 d . . . . .
C174 C 0.3144(2) 1.2219(3) 0.5404(2) 0.0555(16) Uani 1 1 d . . . . .
H178 H 0.310336 1.199479 0.521787 0.067 Uiso 1 1 calc R U . . .
C175 C 0.3302(3) 1.2918(4) 0.5917(3) 0.077(2) Uani 1 1 d . . . . .
H179 H 0.336211 1.315393 0.608215 0.093 Uiso 1 1 calc R U . . .
C176 C -0.11994(14) 0.87095(18) 1.07582(16) 0.0292(10) Uani 1 1 d . . . . .
H176 H -0.127052 0.889035 1.053386 0.035 Uiso 1 1 calc R U . . .
C177 C -0.09899(15) 0.81707(18) 1.14107(16) 0.0312(10) Uani 1 1 d . . . . .
H177 H -0.091599 0.798049 1.162561 0.037 Uiso 1 1 calc R U . . .
C178 C -0.07495(12) 0.82392(15) 1.10832(14) 0.0199(8) Uani 1 1 d . . . . .
C179 C -0.03749(11) 0.79917(15) 1.10608(12) 0.0153(8) Uani 1 1 d . . . . .
C180 C -0.04419(11) 0.76876(15) 1.06736(13) 0.0174(8) Uani 1 1 d . . . . .
H19E H -0.065822 0.750222 1.071671 0.021 Uiso 1 1 calc R U . . .
H19F H -0.050959 0.784594 1.041526 0.021 Uiso 1 1 calc R U . . .
C181 C 0.00360(13) 0.71762(16) 1.10256(14) 0.0232(9) Uani 1 1 d . . . . .
H19C H 0.027425 0.701909 1.099949 0.028 Uiso 1 1 calc R U . . .
H19D H -0.017304 0.698054 1.106604 0.028 Uiso 1 1 calc R U . . .
C182 C 0.00935(12) 0.74702(15) 1.14121(12) 0.0188(8) Uani 1 1 d . . . . .
H192 H 0.015541 0.730540 1.167123 0.023 Uiso 1 1 calc R U . . .
C183 C -0.00655(12) 0.74265(15) 1.06236(12) 0.0181(8) Uani 1 1 d . . . . .
H194 H -0.011037 0.723830 1.037918 0.022 Uiso 1 1 calc R U . . .
C184 C 0.02714(11) 0.77210(14) 1.05546(12) 0.0156(8) Uani 1 1 d . . . . .
H18H H 0.020793 0.788174 1.029693 0.019 Uiso 1 1 calc R U . . .
H18B H 0.050579 0.756047 1.051845 0.019 Uiso 1 1 calc R U . . .
C185 C 0.04424(11) 0.77621(14) 1.13436(12) 0.0156(7) Uani 1 1 d . . . . .
H18C H 0.049139 0.794516 1.158754 0.019 Uiso 1 1 calc R U . . .
H18D H 0.067627 0.759762 1.131727 0.019 Uiso 1 1 calc R U . . .
C186 C -0.00245(11) 0.82817(14) 1.09881(12) 0.0163(8) Uani 1 1 d . . . . .
H19A H -0.008637 0.844650 1.073288 0.020 Uiso 1 1 calc R U . . .
H19B H 0.002147 0.847094 1.122743 0.020 Uiso 1 1 calc R U . . .
C187 C -0.02699(11) 0.77299(14) 1.14605(11) 0.0150(7) Uani 1 1 d . . . . .
H19G H -0.022371 0.791182 1.170569 0.018 Uiso 1 1 calc R U . . .
H19H H -0.048724 0.754773 1.150909 0.018 Uiso 1 1 calc R U . . .
C188 C 0.03500(11) 0.80214(15) 1.09404(12) 0.0172(8) Uani 1 1 d . . . . .
C189 C 0.06772(13) 0.83079(15) 1.08684(14) 0.0218(9) Uani 1 1 d . . . . .
N18 N 0.0982(3) 0.8369(3) 1.1175(2) 0.044(2) Uani 0.742(15) 1 d . . P E 1
C190 C 0.0677(2) 0.8527(2) 1.0510(2) 0.0303(18) Uani 0.742(15) 1 d . . P E 1
H190 H 0.046011 0.850748 1.031142 0.036 Uiso 0.742(15) 1 calc R U P E 1
C191 C 0.0976(2) 0.8775(3) 1.0418(3) 0.041(2) Uani 0.742(15) 1 d . . P E 1
H191 H 0.096650 0.891823 1.015997 0.049 Uiso 0.742(15) 1 calc R U P E 1
C192 C 0.1286(3) 0.8621(3) 1.1106(2) 0.040(2) Uani 0.742(15) 1 d . . P E 1
H19I H 0.148499 0.866469 1.132169 0.048 Uiso 0.742(15) 1 calc R U P E 1
C90A C 0.0847(5) 0.8278(5) 1.0458(5) 0.019(4) Uiso 0.258(15) 1 d . . P E 2
H90A H 0.075005 0.809148 1.024802 0.022 Uiso 0.258(15) 1 calc R U P E 2
C91A C 0.1146(5) 0.8529(5) 1.0401(5) 0.019(4) Uiso 0.258(15) 1 d . . P E 2
H91A H 0.125800 0.851902 1.014313 0.023 Uiso 0.258(15) 1 calc R U P E 2
C92A C 0.1140(7) 0.8799(8) 1.1103(7) 0.028(5) Uiso 0.258(15) 1 d . . P E 2
H92A H 0.123506 0.897504 1.132220 0.034 Uiso 0.258(15) 1 calc R U P E 2
N18A N 0.0847(4) 0.8534(5) 1.1166(4) 0.013(3) Uiso 0.258(15) 1 d . . P E 2
C193 C 0.13010(17) 0.8814(2) 1.07192(18) 0.0373(12) Uani 1 1 d . . . . .
C194 C 0.16373(14) 0.90846(19) 1.06240(16) 0.0330(11) Uani 1 1 d . . . . .
C195 C 0.1650(2) 0.9083(3) 0.4733(3) 0.065(2) Uani 1 1 d . . . . .
C196 C 0.1351(2) 0.8750(3) 0.4819(2) 0.058(2) Uani 1 1 d . . . . .
N7 N 0.0948(4) 0.8181(4) 0.4517(3) 0.051(3) Uani 0.489(11) 1 d . . P F 5
C197 C 0.1317(4) 0.8374(4) 0.4507(4) 0.045(3) Uani 0.489(11) 1 d . . P F 5
H197 H 0.151121 0.828908 0.433777 0.054 Uiso 0.489(11) 1 calc R U P F 5
C198 C 0.1223(3) 0.8693(4) 0.5149(3) 0.035(3) Uani 0.489(11) 1 d . . P F 5
H198 H 0.136658 0.877910 0.539799 0.043 Uiso 0.489(11) 1 calc R U P F 5
C199 C 0.0873(2) 0.8506(3) 0.5176(2) 0.0143(18) Uiso 0.489(11) 1 d . . P F 5
H199 H 0.073859 0.856367 0.541265 0.017 Uiso 0.489(11) 1 calc R U P F 5
N7A N 0.0662(3) 0.8566(3) 0.4618(3) 0.036(2) Uiso 0.511(11) 1 d . . P F 6
C99A C 0.1051(3) 0.8233(3) 0.5178(3) 0.030(2) Uiso 0.511(11) 1 d . . P F 6
H99A H 0.106128 0.804854 0.540558 0.036 Uiso 0.511(11) 1 calc R U P F 6
C97A C 0.0962(3) 0.8798(4) 0.4546(3) 0.036(2) Uiso 0.511(11) 1 d . . P F 6
H97C H 0.093899 0.899400 0.432761 0.043 Uiso 0.511(11) 1 calc R U P F 6
C98A C 0.1359(3) 0.8480(4) 0.5126(3) 0.034(2) Uiso 0.511(11) 1 d . . P F 6
H98C H 0.158320 0.845616 0.531341 0.040 Uiso 0.511(11) 1 calc R U P F 6
C200 C 0.07131(17) 0.8252(2) 0.48909(17) 0.0364(12) Uani 1 1 d . . . . .
C201 C 0.03639(13) 0.79911(17) 0.49367(15) 0.0255(10) Uani 1 1 d . . . . .
C202 C 0.04406(11) 0.77063(14) 0.53332(12) 0.0163(8) Uani 1 1 d . . . . .
H21C H 0.049782 0.787683 0.558528 0.020 Uiso 1 1 calc R U . . .
H21D H 0.066649 0.753140 0.530003 0.020 Uiso 1 1 calc R U . . .
C203 C 0.000000 0.8260(2) 0.500000 0.0253(13) Uani 1 2 d S T P . .
H21A H -0.005587 0.843747 0.475309 0.030 Uiso 0.5 1 calc R U P . .
H21B H 0.005589 0.843746 0.524692 0.030 Uiso 0.5 1 calc R U P . .
C204 C 0.02677(12) 0.77105(15) 0.45489(12) 0.0175(8) Uani 1 1 d . . . . .
H20A H 0.020831 0.788193 0.429792 0.021 Uiso 1 1 calc R U . . .
H20B H 0.049451 0.754125 0.450300 0.021 Uiso 1 1 calc R U . . .
C205 C -0.00788(12) 0.74283(15) 0.46092(12) 0.0183(8) Uani 1 1 d . . . . .
H209 H -0.013238 0.725266 0.435626 0.022 Uiso 1 1 calc R U . . .
C206 C 0.000000 0.71542(19) 0.500000 0.0159(10) Uani 1 2 d S T P . .
H21E H -0.022471 0.697724 0.503231 0.019 Uiso 0.5 1 calc R U P . .
H21F H 0.022469 0.697723 0.496768 0.019 Uiso 0.5 1 calc R U P . .
C207 C 0.2725(3) 0.7985(3) 0.9437(3) 0.070(2) Uani 1 1 d . . . . .
C208 C 0.2695(4) 0.7252(5) 0.9351(5) 0.107(4) Uani 1 1 d . . . . .
C209 C 0.2296(5) 0.7101(4) 0.9440(5) 0.119(5) Uani 1 1 d . . . . .
C210 C 0.2989(4) 0.7554(5) 1.0054(4) 0.113(4) Uani 1 1 d . . . . .
C211 C 0.3393(5) 0.7372(6) 1.0110(6) 0.138(6) Uani 1 1 d . . . . .
C215 C 0.2255(3) 0.9901(3) 0.8483(3) 0.0604(18) Uani 1 1 d . . . . .
C216 C 0.2052(3) 1.0337(4) 0.7869(4) 0.090(3) Uani 1 1 d . . . . .
C217 C 0.1641(6) 1.0505(11) 0.7834(8) 0.184(11) Uani 1 1 d . . . . .
C218 C 0.2318(3) 1.0626(3) 0.8588(3) 0.073(2) Uani 1 1 d . . . . .
C219 C 0.2748(3) 1.0736(3) 0.8583(3) 0.073(2) Uani 1 1 d . . . . .
C223 C 0.31675(18) 0.8990(2) 0.89748(19) 0.0459(14) Uani 1 1 d . . . . .
C224 C 0.35537(14) 0.92044(18) 0.90042(16) 0.0314(10) Uani 1 1 d . . . . .
C225 C 0.36623(16) 0.9483(2) 0.93290(19) 0.0410(13) Uani 1 1 d . . . . .
H235 H 0.349159 0.953809 0.953540 0.049 Uiso 1 1 calc R U . . .
C226 C 0.40143(14) 0.96772(19) 0.93495(16) 0.0316(11) Uani 1 1 d . . . . .
H236 H 0.409197 0.984541 0.958227 0.038 Uiso 1 1 calc R U . . .
C227 C 0.38138(16) 0.91492(19) 0.87026(17) 0.0360(11) Uani 1 1 d . . . . .
H234 H 0.374787 0.896711 0.847799 0.043 Uiso 1 1 calc R U . . .
C228 C 0.42557(13) 0.96283(16) 0.90327(14) 0.0229(9) Uani 1 1 d . . . . .
C460 C 0.2986(3) 1.2920(3) 0.5597(3) 0.074(2) Uani 1 1 d . . . . .
C876 C 0.2922(3) 1.2546(4) 0.5358(4) 0.082(3) Uani 1 1 d . . . . .
H876 H 0.270679 1.253590 0.515607 0.098 Uiso 1 1 calc R U . . .
C901 C 0.18488(17) 0.8868(2) 0.89656(18) 0.0422(13) Uani 1 1 d . . . . .
C905 C 0.13431(11) 0.68281(13) 0.81100(12) 0.0140(7) Uani 1 1 d . . . . .
C906 C 0.15776(10) 0.64186(14) 0.80961(11) 0.0117(7) Uani 1 1 d . . . . .
H58A H 0.180182 0.643114 0.830669 0.014 Uiso 1 1 calc R U . . .
H58B H 0.167466 0.639002 0.781774 0.014 Uiso 1 1 calc R U . . .
C907 C 0.16692(12) 0.90205(15) 0.64804(14) 0.0224(8) Uani 1 1 d . . . . .
C908 C 0.000000 0.5669(2) 0.500000 0.0248(13) Uani 1 2 d S T P . .
H12G H -0.022226 0.584521 0.504428 0.030 Uiso 0.5 1 calc R U P . .
H12H H 0.022224 0.584524 0.495573 0.030 Uiso 0.5 1 calc R U P . .
N2 N 0.58545(13) 0.93425(16) 0.71947(13) 0.0308(9) Uani 1 1 d . . . . .
N3 N 0.31407(12) 1.22847(16) 0.76239(13) 0.0296(9) Uani 1 1 d . . . . .
N4 N 0.31505(14) 1.06277(17) 0.74319(15) 0.0369(10) Uani 1 1 d . . . . .
N5 N 0.15090(18) 0.74407(19) 0.7667(2) 0.0542(14) Uani 1 1 d . . . . .
N6 N 0.1478(2) 0.5324(3) 0.7912(3) 0.077(2) Uani 1 1 d . . . . .
N19 N 0.0679(2) 0.4325(3) 0.8465(3) 0.074(2) Uani 1 1 d . . . . .
N8 N 0.35256(19) 0.2532(2) 1.0073(2) 0.0541(14) Uani 1 1 d . . . . .
N9 N 0.31031(13) 0.05840(15) 0.96784(13) 0.0303(9) Uani 1 1 d . . . . .
N10 N 0.41633(12) 0.34916(15) 0.66713(13) 0.0311(9) Uani 1 1 d . . . . .
N15 N 0.3437(2) 1.0434(2) 0.6244(2) 0.0640(17) Uani 1 1 d . . . . .
N16 N 0.3520(3) 1.2554(3) 0.5980(4) 0.093(3) Uani 1 1 d . . . . .
N17 N -0.08515(12) 0.85077(15) 1.07654(13) 0.0283(8) Uani 1 1 d . . . . .
N22 N 0.2796(3) 0.7578(4) 0.9612(3) 0.094(3) Uani 1 1 d . . . . .
N23 N 0.2187(2) 1.0271(3) 0.8321(2) 0.0652(17) Uani 1 1 d . . . . .
N20 N 0.41650(14) 0.93504(17) 0.87187(16) 0.0369(10) Uani 1 1 d . . . . .
O1 O 0.31171(12) 0.86653(14) 0.69747(13) 0.0394(9) Uani 1 1 d . . . . .
O2 O 0.33442(13) 0.85908(17) 0.76525(13) 0.0489(11) Uani 1 1 d . . . . .
O3 O 0.69340(10) 0.87360(14) 0.71939(12) 0.0337(8) Uani 1 1 d . . . . .
O4 O 0.70331(11) 0.90165(14) 0.65697(11) 0.0373(8) Uani 1 1 d . . . . .
O5 O 0.24379(12) 1.33112(14) 0.77681(12) 0.0368(9) Uani 1 1 d . . . . .
O6 O 0.26967(12) 1.34199(14) 0.84320(13) 0.0389(9) Uani 1 1 d . . . . .
O7 O 0.25032(15) 0.95102(19) 0.72953(15) 0.0560(13) Uani 1 1 d . . . . .
O8 O 0.2799(2) 0.9284(2) 0.7896(3) 0.087(2) Uani 1 1 d . . . . .
O9 O 0.22362(18) 0.43185(18) 0.78946(19) 0.0657(15) Uani 1 1 d . . . . .
O10 O 0.25185(13) 0.44988(15) 0.85370(13) 0.0416(10) Uani 1 1 d . . . . .
O11 O 0.22992(11) 0.83917(13) 0.74230(12) 0.0352(8) Uani 1 1 d . . . . .
O12 O 0.25689(12) 0.83349(14) 0.80932(11) 0.0361(9) Uani 1 1 d . . . . .
O13 O 0.16619(12) 0.36431(17) 0.81985(13) 0.0451(10) Uani 1 1 d . . . . .
O14 O 0.18941(12) 0.36889(15) 0.88737(13) 0.0402(9) Uani 1 1 d . . . . .
O15 O 0.25039(14) 0.33691(16) 0.94050(13) 0.0467(11) Uani 1 1 d . . . . .
O16 O 0.29285(12) 0.37651(17) 0.72005(13) 0.0453(10) Uani 1 1 d . . . . .
O18 O 0.19429(11) 0.90756(15) 0.92670(11) 0.0374(9) Uani 1 1 d . . . . .
O19 O 0.31027(13) 0.41625(17) 0.90598(14) 0.0468(11) Uani 1 1 d . . . . .
O900 O 0.22702(14) 0.84811(16) 0.57455(16) 0.0518(12) Uani 1 1 d . . . . .
O21 O 0.25001(12) 0.83850(15) 0.64271(12) 0.0414(9) Uani 1 1 d . . . . .
O22 O 0.24530(13) 0.95012(16) 0.56570(14) 0.0453(10) Uani 1 1 d . . . . .
O23 O 0.27044(12) 0.94013(14) 0.63107(13) 0.0389(9) Uani 1 1 d . . . . .
O25 O 0.16410(15) 0.9249(2) 1.02727(17) 0.0615(14) Uani 1 1 d . . . . .
O26 O 0.19171(13) 0.91206(17) 0.50854(14) 0.0480(11) Uani 1 1 d . . . . .
O27 O 0.1655(2) 0.9248(3) 0.4388(2) 0.091(2) Uani 1 1 d . . . . .
O29 O 0.21906(19) 0.85697(17) 1.00020(19) 0.0697(17) Uani 1 1 d . . . . .
O30 O 0.24362(11) 0.95184(13) 0.98443(11) 0.0322(8) Uani 1 1 d . . . . .
O31 O 0.2445(2) 0.9781(2) 0.88195(19) 0.079(2) Uani 1 1 d . . . . .
O32 O 0.30885(13) 0.87358(17) 0.86677(13) 0.0478(10) Uani 1 1 d . . . . .
O33 O 0.19203(12) 0.91292(16) 0.67856(13) 0.0443(10) Uani 1 1 d . . . . .
O34 O 0.16871(13) 0.9098(2) 0.60972(15) 0.0566(13) Uani 1 1 d . . . . .
O35 O 0.2153(2) 1.0096(2) 0.6575(3) 0.0813(18) Uani 1 1 d . . . . .
O36 O 0.21506(18) 1.27279(19) 0.8673(2) 0.0680(14) Uani 1 1 d . . . . .
O37 O 0.28430(19) 0.5131(2) 0.9257(2) 0.0656(14) Uani 1 1 d . . . . .
O38 O 0.23014(12) 0.44428(15) 0.95024(12) 0.0392(9) Uani 1 1 d . . . . .
O39 O 0.18131(15) 0.3789(2) 0.99177(17) 0.0589(13) Uani 1 1 d . . . . .
O40 O 0.26209(19) 0.8021(2) 0.90714(18) 0.0732(17) Uani 1 1 d . . . . .
O41 O 0.30454(11) 0.40160(15) 0.65747(12) 0.0376(8) Uani 1 1 d . . . . .
O42 O 0.25273(18) 0.4674(2) 0.71024(18) 0.0686(16) Uani 1 1 d . . . . .
O45 O 0.2874(2) 0.7710(2) 0.7096(3) 0.093(2) Uani 1 1 d . . . . .
O46 O 0.20727(13) 0.87793(19) 0.86816(14) 0.0528(12) Uani 1 1 d . . . . .
O47 O 0.32674(17) 0.8779(2) 0.59540(16) 0.0611(13) Uani 1 1 d . . . . .
O48 O 0.29569(14) 0.9027(2) 0.92835(14) 0.0592(14) Uani 1 1 d . . . . .
O49 O 0.25883(12) 0.45273(15) 0.60366(12) 0.0411(9) Uani 1 1 d . . . . .
O100 O 0.68393(13) 0.40666(17) 0.78333(13) 0.0476(10) Uani 1 1 d . . . . .
O101 O 0.6823(3) 0.8779(4) 0.5793(4) 0.134(4) Uani 1 1 d . . . . .
O102 O 0.31751(15) 0.40536(19) 0.80250(15) 0.0537(11) Uani 1 1 d . . . . .
O103 O 0.2166(2) 0.9005(2) 0.73527(19) 0.0744(17) Uani 1 1 d . . . . .
Li1 Li 0.2671(4) 0.4545(4) 0.9132(4) 0.051(2) Uani 1 1 d . . . . .
Li2 Li 0.2035(2) 0.9106(3) 0.9886(3) 0.0307(17) Uani 1 1 d . . . . .
Li3 Li 0.2967(3) 0.8773(3) 0.8039(3) 0.0373(19) Uani 1 1 d . . . . .
Li4 Li 0.2054(3) 0.9057(3) 0.5708(3) 0.042(2) Uani 1 1 d . . . . .
Li5 Li 0.2319(3) 0.9537(3) 0.6699(3) 0.0341(18) Uani 1 1 d . . . . .
Li6 Li 0.2701(2) 0.8272(3) 0.7019(3) 0.0284(16) Uani 1 1 d . . . . .
Li7 Li 0.2561(3) 0.8479(3) 0.8697(3) 0.039(2) Uani 1 1 d . . . . .
Li8 Li 0.2461(3) 0.9345(4) 0.9252(3) 0.042(2) Uani 1 1 d . . . . .
Li9 Li 0.3002(3) 0.4145(4) 0.5978(3) 0.043(2) Uani 1 1 d . . . . .
Li10 Li 0.2289(3) 1.3253(3) 0.8843(3) 0.0354(18) Uani 1 1 d . . . . .
Li11 Li 0.2134(3) 0.3847(3) 0.9445(3) 0.0352(18) Uani 1 1 d . . . . .
Li12 Li 0.2390(3) 0.3253(3) 0.5999(3) 0.040(2) Uani 1 1 d . . . . .
Li13 Li 0.2539(3) 0.4310(3) 0.6608(3) 0.0360(19) Uani 1 1 d . . . . .
Li14 Li 0.2902(3) 0.8825(3) 0.6390(3) 0.0355(19) Uani 1 1 d . . . . .
C126 C 0.1465(2) 0.41583(18) 0.5066(3) 0.117(5) Uani 1 1 d D . . . .
O800 O 0.1924(2) 0.3743(2) 0.4745(2) 0.0811(17) Uiso 1 1 d D . . . .
O801 O 0.2136(8) 0.3980(9) 0.5299(8) 0.85(8) Uiso 1 1 d D . . . .
C461 C 0.1858(3) 0.3957(2) 0.5043(3) 1.16(18) Uiso 1 1 d D . . . .
C127 C 0.1338(3) 0.4395(3) 0.4707(4) 0.29(2) Uani 1 1 d D . . . .
H127 H 0.150099 0.441029 0.448625 0.345 Uiso 1 1 calc R U . . .
C129 C 0.0992(3) 0.4605(3) 0.4659(3) 0.078(3) Uani 1 1 d . . . . .
H129 H 0.094057 0.475244 0.440595 0.093 Uiso 1 1 calc R U . . .
N12 N 0.0843(2) 0.43675(15) 0.5339(3) 0.101(3) Uani 1 1 d . . . . .
C128 C 0.07326(19) 0.46235(18) 0.4919(3) 0.111(5) Uani 1 1 d . . . . .
C125 C 0.1182(3) 0.41803(7) 0.5347(3) 0.094(3) Uani 1 1 d . . . . .
H125 H 0.124437 0.402980 0.559641 0.113 Uiso 1 1 calc R U . . .
Li17 Li 0.2857(3) 0.4000(4) 0.8505(3) 0.039(2) Uani 1 1 d . . . . .
Li16 Li 0.2437(3) 0.3460(3) 0.7163(3) 0.038(2) Uani 1 1 d . . . . .
Li18 Li 0.2042(3) 0.3762(3) 0.7807(3) 0.038(2) Uani 1 1 d . . . . .
Li15 Li 0.3322(18) 0.4403(15) 0.7913(18) 0.25(3) Uani 1 1 d . . . . .
O703 O 0.2448(6) 0.3054(4) 0.6680(10) 0.271(13) Uani 1 1 d . . . . .
O704 O 0.2127(5) 1.0140(4) 0.4915(6) 0.168(6) Uani 1 1 d . . . . .
C401 C -0.14503(15) 0.86572(19) 1.10689(17) 0.0334(11) Uani 1 1 d . . . . .
C400 C -0.13395(16) 0.8387(2) 1.14145(17) 0.0356(12) Uani 1 1 d . . . . .
H400 H -0.149683 0.835633 1.163798 0.043 Uiso 1 1 calc R U . . .
C900 C 0.26618(16) 0.96241(19) 1.01451(17) 0.0346(11) Uani 1 1 d . . . . .
C902 C 0.1987(3) 1.2602(4) 0.8305(4) 0.087(3) Uani 1 1 d . . . . .
C904 C 0.2988(4) 0.5331(5) 0.9547(5) 0.110(4) Uani 1 1 d . . . . .
N901 N 0.2845(4) 0.5257(4) 0.7574(4) 0.110(3) Uani 1 1 d . . . . .
N900 N 0.2923(5) 0.5697(4) 0.9680(5) 0.136(5) Uani 1 1 d . . . . .
C800 C 0.2804(5) 0.4909(5) 0.7376(5) 0.116(5) Uani 1 1 d . . . . .
C801 C 0.2665(5) 0.5599(6) 0.7322(5) 0.117(5) Uani 1 1 d . . . . .
C802 C 0.2272(5) 0.5718(5) 0.7357(4) 0.104(4) Uani 1 1 d . . . . .
O600 O 0.2491(2) 0.4769(3) 0.5342(2) 0.053(3) Uani 0.636(16) 1 d . . P . .
O60A O 0.2308(2) 0.4487(3) 0.5386(2) 0.016(3) Uiso 0.364(16) 1 d . . P . .
O200 O 0.2484(4) 1.3282(6) 0.5193(8) 0.285(16) Uani 1 1 d D . . . .
C462 C 0.2724(7) 1.3259(7) 0.5536(6) 0.176(9) Uiso 1 1 d D . . . .
O201 O 0.2776(4) 1.3573(4) 0.5806(4) 0.138(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O4 1.244(6) . ?
C1 O3 1.285(6) . ?
C1 C2 1.487(6) . ?
C1 Li16 2.741(10) 3 ?
C2 C3 1.385(8) . ?
C2 C5 1.422(7) . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.401(6) . ?
C4 H5 0.9300 . ?
C5 N2 1.331(7) . ?
C5 H4 0.9300 . ?
C6 N2 1.327(6) . ?
C6 C7 1.530(5) . ?
C7 C11 1.528(6) . ?
C7 C8 1.534(5) . ?
C7 C9 1.551(5) . ?
C8 C12 1.529(5) . ?
C8 H15A 0.9700 . ?
C8 H15B 0.9700 . ?
C9 C10 1.551(5) . ?
C9 H14A 0.9700 . ?
C9 H14B 0.9700 . ?
C10 C13 1.493(6) . ?
C10 C14 1.545(5) . ?
C10 H13 0.9800 . ?
C11 C16 1.553(5) . ?
C11 H8A 0.9700 . ?
C11 H8B 0.9700 . ?
C12 C15 1.539(5) . ?
C12 C14 1.548(6) . ?
C12 H11 0.9800 . ?
C13 C16 1.567(5) . ?
C13 H9A 0.9700 . ?
C13 H9B 0.9700 . ?
C14 H12A 0.9700 . ?
C14 H12B 0.9700 . ?
C15 C16 1.522(5) . ?
C15 H10A 0.9700 . ?
C15 H10B 0.9700 . ?
C16 C17 1.545(6) . ?
C17 C18A 1.24(2) . ?
C17 N1 1.331(8) . ?
C17 C18 1.411(11) . ?
C17 N1A 1.48(2) . ?
C18 C19 1.374(13) . ?
C18 H18 0.9300 . ?
C19 C21 1.417(12) . ?
C19 H19 0.9300 . ?
C20 N1 1.351(10) . ?
C20 C21 1.367(9) . ?
C20 H20 0.9300 . ?
C18A C19A 1.35(3) . ?
C18A H18A 0.9300 . ?
N1A C20A 1.39(3) . ?
C19A C21 1.443(17) . ?
C19A H19K 0.9300 . ?
C20A C21 1.32(2) . ?
C20A H20K 0.9300 . ?
C21 C22 1.508(7) . ?
C22 O1 1.220(7) . ?
C22 O2 1.270(7) . ?
C22 Li6 2.752(9) . ?
C23 O5 1.251(6) . ?
C23 O6 1.262(7) . ?
C23 C24 1.504(6) . ?
C24 C25 1.374(7) . ?
C24 C27 1.407(7) . ?
C25 C26 1.382(8) . ?
C25 H31 0.9300 . ?
C26 C28 1.404(7) . ?
C26 H32 0.9300 . ?
C27 N3 1.343(7) . ?
C27 H30 0.9300 . ?
C28 N3 1.346(6) . ?
C28 C29 1.529(5) . ?
C29 C30 1.537(5) . ?
C29 C33 1.547(5) . ?
C29 C31 1.554(5) . ?
C30 C38 1.545(5) . ?
C30 H38A 0.9700 . ?
C30 H38B 0.9700 . ?
C31 C32 1.530(5) . ?
C31 H41A 0.9700 . ?
C31 H41B 0.9700 . ?
C32 C35 1.535(5) . ?
C32 C34 1.540(5) . ?
C32 H37 0.9800 . ?
C33 C36 1.546(5) . ?
C33 H35A 0.9700 . ?
C33 H35B 0.9700 . ?
C34 C38 1.525(5) . ?
C34 H39A 0.9700 . ?
C34 H39B 0.9700 . ?
C35 C36 1.536(5) . ?
C35 H42A 0.9700 . ?
C35 H42B 0.9700 . ?
C36 C37 1.532(5) . ?
C36 H36 0.9800 . ?
C37 C38 1.562(5) . ?
C37 H40A 0.9700 . ?
C37 H40B 0.9700 . ?
C38 C39 1.523(6) . ?
C39 N4 1.292(6) . ?
C39 C40 1.400(7) . ?
C40 C41 1.354(9) . ?
C40 H45 0.9300 . ?
C41 C43 1.382(9) . ?
C41 H46 0.9300 . ?
C42 N4 1.348(7) . ?
C42 C43 1.388(8) . ?
C42 H47 0.9300 . ?
C43 C44 1.513(7) . ?
C44 O8 1.234(10) . ?
C44 O7 1.238(8) . ?
C45 O11 1.245(6) . ?
C45 O12 1.265(6) . ?
C45 C46 1.499(5) . ?
C46 C49 1.372(6) . ?
C46 C47 1.386(7) . ?
C47 C48 1.353(8) . ?
C47 H52 0.9300 . ?
C48 C50 1.342(6) . ?
C48 H53 0.9300 . ?
C49 N5 1.367(8) . ?
C49 H238 0.9300 . ?
C50 N5 1.341(8) . ?
C50 C905 1.540(5) . ?
C53 C54 1.531(5) . ?
C53 C905 1.550(5) . ?
C53 H56A 0.9700 . ?
C53 H56B 0.9700 . ?
C54 C57 1.528(5) . ?
C54 C59 1.550(6) . ?
C54 H57 0.9800 . ?
C55 C905 1.533(5) . ?
C55 C56 1.556(5) . ?
C55 H59A 0.9700 . ?
C55 H59B 0.9700 . ?
C56 C58 1.522(5) . ?
C56 C57 1.531(5) . ?
C56 H60 0.9800 . ?
C57 H61A 0.9700 . ?
C57 H61B 0.9700 . ?
C58 C60 1.577(5) . ?
C58 H62A 0.9700 . ?
C58 H62B 0.9700 . ?
C59 C60 1.533(5) . ?
C59 H63A 0.9700 . ?
C59 H63B 0.9700 . ?
C60 C61 1.518(6) . ?
C60 C906 1.553(5) . ?
C61 N6 1.329(9) . ?
C61 C62 1.332(7) . ?
C62 C63 1.305(8) . ?
C62 H66 0.9300 . ?
C63 C65 1.402(8) . ?
C63 H67 0.9300 . ?
C64 C65 1.359(10) . ?
C64 N6 1.369(11) . ?
C64 H68 0.9300 . ?
C65 C66 1.498(7) . ?
C66 O9 1.235(9) . ?
C66 O10 1.298(7) . ?
C66 Li17 2.786(10) . ?
C67 O14 1.208(7) . ?
C67 O13 1.273(7) . ?
C67 C68 1.520(8) . ?
C67 Li10 2.789(11) 1_545 ?
C68 C69 1.385(12) . ?
C68 C71 1.390(9) . ?
C69 C70 1.350(12) . ?
C69 H73 0.9300 . ?
C70 C72 1.341(9) . ?
C70 H75 0.9300 . ?
C71 N19 1.332(11) . ?
C71 H74 0.9300 . ?
C72 N19 1.371(10) . ?
C72 C73 1.554(6) . ?
C73 C74 1.530(5) . ?
C73 C78 1.532(5) . ?
C73 C79 1.542(5) . ?
C74 C75 1.541(6) . ?
C74 H85A 0.9700 . ?
C74 H85B 0.9700 . ?
C75 C228 1.510(6) 3_445 ?
C75 C76 1.539(5) . ?
C75 C77 1.546(5) . ?
C76 C82 1.513(6) . ?
C76 H84A 0.9700 . ?
C76 H84B 0.9700 . ?
C77 C80 1.549(5) . ?
C77 H83A 0.9700 . ?
C77 H83B 0.9700 . ?
C78 C82 1.516(5) . ?
C78 H81A 0.9700 . ?
C78 H81B 0.9700 . ?
C79 C80 1.508(6) . ?
C79 H78A 0.9700 . ?
C79 H78B 0.9700 . ?
C80 C81 1.553(5) . ?
C80 H79 0.9800 . ?
C81 C82 1.527(6) . ?
C81 H82A 0.9700 . ?
C81 H82B 0.9700 . ?
C82 H80 0.9800 . ?
C83 O29 1.217(9) 4_547 ?
C83 O15 1.237(8) . ?
C83 C84 1.510(7) . ?
C83 Li11 2.780(11) . ?
C84 C85 1.370(8) . ?
C84 C86 1.372(9) . ?
C85 C87 1.366(7) . ?
C85 H90 0.9300 . ?
C86 N8 1.398(9) . ?
C86 H89 0.9300 . ?
C87 C88 1.371(6) . ?
C87 H91 0.9300 . ?
C88 N8 1.394(8) . ?
C88 C89 1.522(5) . ?
C89 C94 1.529(5) . ?
C89 C96 1.533(5) . ?
C89 C90 1.542(5) . ?
C90 C91 1.510(5) . ?
C90 H94A 0.9700 . ?
C90 H94B 0.9700 . ?
C91 C93 1.519(5) . ?
C91 C97 1.522(5) . ?
C91 H96 0.9800 . ?
C92 C95 1.520(6) . ?
C92 C93 1.531(5) . ?
C92 C94 1.538(6) . ?
C92 H99 0.9800 . ?
C93 H97A 0.9700 . ?
C93 H97B 0.9700 . ?
C94 H95A 0.9700 . ?
C94 H95B 0.9700 . ?
C95 C98 1.559(5) . ?
C95 H10C 0.9700 . ?
C95 H10D 0.9700 . ?
C96 C98 1.556(5) . ?
C96 H98A 0.9700 . ?
C96 H98B 0.9700 . ?
C97 C98 1.531(5) . ?
C97 H10E 0.9700 . ?
C97 H10F 0.9700 . ?
C98 C99 1.498(6) . ?
C99 N9 1.351(6) . ?
C99 C100 1.410(6) . ?
C100 C102 1.380(7) . ?
C100 H104 0.9300 . ?
C101 N9 1.334(7) . ?
C101 C103 1.374(8) . ?
C101 H106 0.9300 . ?
C102 C103 1.392(7) . ?
C102 H105 0.9300 . ?
C103 C900 1.522(7) 1_545 ?
C104 O41 1.230(7) . ?
C104 O16 1.264(7) . ?
C104 C105 1.515(7) . ?
C104 Li13 2.701(9) . ?
C105 C106 1.370(7) . ?
C105 C107 1.415(8) . ?
C106 N10 1.357(6) . ?
C106 H110 0.9300 . ?
C107 C108 1.368(8) . ?
C107 H111 0.9300 . ?
C108 C109 1.380(7) . ?
C108 H112 0.9300 . ?
C109 N10 1.351(6) . ?
C109 C110 1.531(5) . ?
C110 C116 1.535(5) . ?
C110 C111 1.540(5) . ?
C110 C114 1.543(5) . ?
C111 C112 1.521(5) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 C113 1.510(6) . ?
C112 C118 1.537(5) . ?
C112 H121 0.9800 . ?
C113 C115 1.535(5) . ?
C113 H12C 0.9700 . ?
C113 H12D 0.9700 . ?
C114 C119 1.550(5) . ?
C114 H11E 0.9700 . ?
C114 H11F 0.9700 . ?
C115 C116 1.532(5) . ?
C115 C117 1.536(5) . ?
C115 H118 0.9800 . ?
C116 H11C 0.9700 . ?
C116 H11D 0.9700 . ?
C117 C119 1.542(5) . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C118 C119 1.534(5) . ?
C118 H12E 0.9700 . ?
C118 H12F 0.9700 . ?
C119 C120 1.505(5) . ?
C120 C121 1.341(9) . ?
C120 N11A 1.345(9) . ?
C120 N11 1.368(8) . ?
C120 C21A 1.382(9) . ?
C121 C122 1.362(11) . ?
C121 H12J 0.9300 . ?
C122 C124 1.385(9) . ?
C122 H122 0.9300 . ?
C123 N11 1.348(10) . ?
C123 C124 1.347(9) . ?
C123 H123 0.9300 . ?
C21A C22A 1.345(13) . ?
C21A H21K 0.9300 . ?
N11A C23A 1.335(12) . ?
C23A C124 1.389(10) . ?
C23A H23A 0.9300 . ?
C22A C124 1.417(11) . ?
C22A H22A 0.9300 . ?
C124 C907 1.493(6) 3_545 ?
C130 C128 1.445(8) . ?
C130 C132 1.515(6) . ?
C130 C134 1.555(7) . ?
C130 C131 1.556(6) . ?
C131 C133 1.552(6) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C133 C134 1.515(7) 2_556 ?
C133 C908 1.532(6) . ?
C133 H130 0.9800 . ?
C134 H13E 0.9700 . ?
C134 H13F 0.9700 . ?
C135 O49 1.261(8) . ?
C135 O60A 1.349(11) . ?
C135 O600 1.350(10) . ?
C135 C136 1.492(8) . ?
C136 C37A 1.347(18) . ?
C136 C138 1.347(9) . ?
C136 C137 1.395(9) . ?
C136 C38A 1.438(18) . ?
N13 C140 1.347(7) . ?
N13 C138 1.347(9) . ?
C137 C139 1.351(11) . ?
C137 H137 0.9300 . ?
C138 H138 0.9300 . ?
C139 C140 1.414(9) . ?
C139 H139 0.9300 . ?
C39A C140 1.209(14) . ?
C39A C37A 1.33(2) . ?
C39A H39C 0.9300 . ?
N13A C38A 1.37(2) . ?
N13A C140 1.474(13) . ?
C38A H38C 0.9300 . ?
C37A H37A 0.9300 . ?
C140 C141 1.500(5) . ?
C141 C142 1.537(5) . ?
C141 C147 1.544(6) . ?
C141 C146 1.548(5) . ?
C142 C143 1.526(5) . ?
C142 H14E 0.9700 . ?
C142 H14F 0.9700 . ?
C143 C148 1.522(5) . ?
C143 C144 1.539(5) . ?
C143 H149 0.9800 . ?
C144 C145 1.540(5) . ?
C144 H15E 0.9700 . ?
C144 H15F 0.9700 . ?
C145 C146 1.505(6) . ?
C145 C149 1.540(6) . ?
C145 H150 0.9800 . ?
C146 H14G 0.9700 . ?
C146 H14H 0.9700 . ?
C147 C150 1.522(6) . ?
C147 H14C 0.9700 . ?
C147 H14D 0.9700 . ?
C148 C150 1.562(5) . ?
C148 H15G 0.9700 . ?
C148 H15H 0.9700 . ?
C149 C150 1.523(6) . ?
C149 H15C 0.9700 . ?
C149 H15D 0.9700 . ?
C150 C151 1.528(5) . ?
C151 C152 1.302(9) . ?
C151 N14A 1.311(10) . ?
C151 N14 1.458(8) . ?
C151 C52A 1.498(14) . ?
N14 C154 1.348(11) . ?
C152 C153 1.398(12) . ?
C152 H152 0.9300 . ?
C153 C155 1.349(10) . ?
C153 H153 0.9300 . ?
C154 C155 1.401(8) . ?
C154 H154 0.9300 . ?
N14A C54A 1.388(15) . ?
C54A C155 1.389(13) . ?
C54A H54A 0.9300 . ?
C53A C52A 1.37(2) . ?
C53A C155 1.382(14) . ?
C53A H53A 0.9300 . ?
C52A H52A 0.9300 . ?
C155 C156 1.499(7) . ?
C156 O21 1.250(7) . ?
C156 O900 1.290(7) . ?
C157 O23 1.204(7) . ?
C157 O22 1.266(7) . ?
C157 C158 1.495(7) . ?
C157 Li5 2.704(10) . ?
C158 C160 1.389(10) . ?
C158 C159 1.404(10) . ?
C159 C161 1.276(11) . ?
C159 H164 0.9300 . ?
C160 N15 1.349(10) . ?
C160 H163 0.9300 . ?
C161 C162 1.334(9) . ?
C161 H165 0.9300 . ?
C162 N15 1.336(9) . ?
C162 C163 1.505(7) . ?
C163 C168 1.518(6) . ?
C163 C169 1.525(7) . ?
C163 C164 1.564(6) . ?
C164 C165 1.534(6) . ?
C164 H17E 0.9700 . ?
C164 H17F 0.9700 . ?
C165 C170 1.500(8) . ?
C165 C166 1.541(5) . ?
C165 H173 0.9800 . ?
C166 C167 1.502(5) . ?
C166 H17A 0.9700 . ?
C166 H17B 0.9700 . ?
C167 C171 1.515(6) . ?
C167 C168 1.528(6) . ?
C167 H169 0.9800 . ?
C168 H16A 0.9700 . ?
C168 H16B 0.9700 . ?
C169 C172 1.543(7) . ?
C169 H17C 0.9700 . ?
C169 H17D 0.9700 . ?
C170 C172 1.554(8) . ?
C170 H17G 0.9700 . ?
C170 H17H 0.9700 . ?
C171 C172 1.568(6) . ?
C171 H17I 0.9700 . ?
C171 H17J 0.9700 . ?
C172 C173 1.518(9) . ?
C173 N16 1.353(13) . ?
C173 C174 1.443(10) . ?
C174 C876 1.299(13) . ?
C174 H178 0.9300 . ?
C175 N16 1.393(15) . ?
C175 C460 1.413(14) . ?
C175 H179 0.9300 . ?
C176 N17 1.356(7) . ?
C176 C401 1.370(7) . ?
C176 H176 0.9300 . ?
C177 C400 1.387(7) . ?
C177 C178 1.395(7) . ?
C177 H177 0.9300 . ?
C178 N17 1.343(6) . ?
C178 C179 1.517(6) . ?
C179 C187 1.530(5) . ?
C179 C186 1.553(5) . ?
C179 C180 1.563(6) . ?
C180 C183 1.559(6) . ?
C180 H19E 0.9700 . ?
C180 H19F 0.9700 . ?
C181 C183 1.514(6) . ?
C181 C182 1.539(6) . ?
C181 H19C 0.9700 . ?
C181 H19D 0.9700 . ?
C182 C187 1.518(6) . ?
C182 C185 1.550(6) . ?
C182 H192 0.9800 . ?
C183 C184 1.523(6) . ?
C183 H194 0.9800 . ?
C184 C188 1.556(6) . ?
C184 H18H 0.9700 . ?
C184 H18B 0.9700 . ?
C185 C188 1.528(5) . ?
C185 H18C 0.9700 . ?
C185 H18D 0.9700 . ?
C186 C188 1.551(5) . ?
C186 H19A 0.9700 . ?
C186 H19B 0.9700 . ?
C187 H19G 0.9700 . ?
C187 H19H 0.9700 . ?
C188 C189 1.484(6) . ?
C189 N18A 1.285(15) . ?
C189 C190 1.331(8) . ?
C189 N18 1.372(8) . ?
C189 C90A 1.468(16) . ?
N18 C192 1.352(10) . ?
C190 C191 1.350(11) . ?
C190 H190 0.9300 . ?
C191 C193 1.403(9) . ?
C191 H191 0.9300 . ?
C192 C193 1.371(9) . ?
C192 H19I 0.9300 . ?
C90A C91A 1.33(2) . ?
C90A H90A 0.9300 . ?
C91A C193 1.423(17) . ?
C91A H91A 0.9300 . ?
C92A N18A 1.34(3) . ?
C92A C193 1.37(2) . ?
C92A H92A 0.9300 . ?
C193 C194 1.496(7) . ?
C194 O25 1.227(8) . ?
C194 O19 1.300(6) 4_557 ?
C195 O27 1.211(11) . ?
C195 O26 1.379(9) . ?
C195 C196 1.524(9) . ?
C195 Li9 2.635(13) 4_556 ?
C196 C198 1.180(14) . ?
C196 C98A 1.297(14) . ?
C196 C97A 1.527(13) . ?
C196 C197 1.554(14) . ?
N7 C197 1.411(17) . ?
N7 C200 1.503(14) . ?
C197 H197 0.9300 . ?
C198 C199 1.350(13) . ?
C198 H198 0.9300 . ?
C199 C200 1.299(10) . ?
C199 H199 0.9300 . ?
N7A C97A 1.310(15) . ?
N7A C200 1.326(11) . ?
C99A C98A 1.341(15) . ?
C99A C200 1.405(10) . ?
C99A H99A 0.9300 . ?
C97A H97C 0.9300 . ?
C98A H98C 0.9300 . ?
C200 C201 1.478(7) . ?
C201 C204 1.530(6) . ?
C201 C203 1.544(6) . ?
C201 C202 1.551(6) . ?
C202 C205 1.552(6) 2_556 ?
C202 H21C 0.9700 . ?
C202 H21D 0.9700 . ?
C203 H21A 0.9700 . ?
C203 H21B 0.9700 . ?
C204 C205 1.520(6) . ?
C204 H20A 0.9700 . ?
C204 H20B 0.9700 . ?
C205 C206 1.518(5) . ?
C205 H209 0.9800 . ?
C206 H21E 0.9700 . ?
C206 H21F 0.9700 . ?
C207 O40 1.181(10) . ?
C207 N22 1.430(15) . ?
C208 N22 1.358(18) . ?
C208 C209 1.50(2) . ?
C210 N22 1.489(16) . ?
C210 C211 1.50(2) . ?
C215 O31 1.255(10) . ?
C215 N23 1.307(12) . ?
C216 N23 1.471(14) . ?
C216 C217 1.50(3) . ?
C218 N23 1.465(13) . ?
C218 C219 1.518(15) . ?
C223 O48 1.268(8) . ?
C223 O32 1.275(8) . ?
C223 C224 1.488(7) . ?
C223 Li7 2.728(10) . ?
C224 C227 1.372(8) . ?
C224 C225 1.385(8) . ?
C225 C226 1.354(7) . ?
C225 H235 0.9300 . ?
C226 C228 1.362(7) . ?
C226 H236 0.9300 . ?
C227 N20 1.363(7) . ?
C227 H234 0.9300 . ?
C228 N20 1.348(7) . ?
C460 C462 1.41(2) . ?
C460 C876 1.422(16) . ?
C460 Li12 2.719(14) 1_565 ?
C876 H876 0.9300 . ?
C901 O18 1.182(7) . ?
C901 O46 1.262(8) . ?
C901 C401 1.519(7) 2_557 ?
C901 Li8 2.687(11) . ?
C905 C906 1.544(5) . ?
C906 H58A 0.9700 . ?
C906 H58B 0.9700 . ?
C907 O34 1.239(7) . ?
C907 O33 1.280(6) . ?
C908 H12G 0.9700 . ?
C908 H12H 0.9700 . ?
O1 Li6 1.921(9) . ?
O1 Li14 1.988(9) . ?
O2 Li3 1.943(11) . ?
O3 Li18 1.934(11) 3 ?
O3 Li16 1.949(9) 3 ?
O4 Li13 1.969(11) 3 ?
O5 Li16 1.965(10) 1_565 ?
O5 Li18 1.994(9) 1_565 ?
O6 Li17 1.951(13) 1_565 ?
O6 Li10 2.062(10) . ?
O7 Li5 1.929(10) . ?
O8 Li3 1.783(13) . ?
O9 Li18 1.919(12) . ?
O10 Li1 1.907(12) . ?
O10 Li17 1.986(10) . ?
O11 Li6 1.996(9) . ?
O12 Li7 1.961(9) . ?
O12 Li3 1.979(9) . ?
O13 Li18 1.913(12) . ?
O14 Li10 1.955(10) 1_545 ?
O14 Li11 1.977(10) . ?
O15 Li10 1.892(10) 1_545 ?
O15 Li11 2.000(10) . ?
O16 Li16 1.944(12) . ?
O18 Li2 1.949(9) . ?
O18 Li8 1.979(10) . ?
O19 Li17 1.942(10) . ?
O19 Li1 1.952(12) . ?
O900 Li4 1.993(12) . ?
O21 Li6 1.962(9) . ?
O21 Li14 1.985(9) . ?
O22 Li4 1.992(11) . ?
O23 Li5 1.929(9) . ?
O23 Li14 1.979(11) . ?
O25 Li2 1.954(10) . ?
O26 Li4 1.985(11) . ?
O27 Li9 1.749(13) 4_556 ?
O29 Li2 1.829(11) . ?
O30 C900 1.216(7) . ?
O30 Li2 1.923(9) . ?
O30 Li8 1.957(11) . ?
O31 Li8 1.951(12) . ?
O32 Li3 1.992(11) . ?
O32 Li7 1.996(10) . ?
O33 Li5 1.931(10) . ?
O34 Li4 1.839(12) . ?
O35 Li5 1.913(12) . ?
O36 C902 1.305(12) . ?
O36 Li10 1.819(12) . ?
O37 C904 1.188(17) . ?
O37 Li1 2.000(14) . ?
O38 C900 1.250(7) 4_547 ?
O38 Li1 1.827(13) . ?
O38 Li11 2.002(11) . ?
O39 Li11 1.939(10) . ?
O40 Li7 1.885(12) . ?
O41 Li9 1.919(9) . ?
O41 Li13 1.987(9) . ?
O42 C800 1.44(2) . ?
O42 Li13 1.950(11) . ?
O45 Li6 1.906(12) . ?
O46 Li7 1.929(13) . ?
O47 Li14 1.947(11) . ?
O48 Li8 1.979(13) . ?
O49 Li9 1.898(10) . ?
O49 Li13 1.951(11) . ?
O101 Li12 2.614(16) 3 ?
O102 Li15 1.29(4) . ?
O102 Li17 1.948(11) . ?
Li1 C900 2.649(13) 4_547 ?
Li1 Li17 2.757(15) . ?
Li1 Li11 3.117(16) . ?
Li1 Li2 3.466(14) 4_547 ?
Li2 Li8 2.689(12) . ?
Li2 C900 2.782(10) . ?
Li2 Li11 3.489(13) 4_557 ?
Li3 Li7 2.765(12) . ?
Li4 Li5 3.527(14) . ?
Li4 Li14 3.537(13) . ?
Li5 Li14 3.243(14) . ?
Li6 Li14 2.792(12) . ?
Li7 Li8 3.317(15) . ?
Li9 O201 2.048(19) 1_545 ?
Li9 Li13 2.704(13) . ?
Li10 Li11 2.772(13) 1_565 ?
Li10 Li17 3.328(15) 1_565 ?
Li12 O201 1.823(17) 1_545 ?
Li12 C462 1.93(3) 1_545 ?
Li12 O703 2.23(3) . ?
Li12 O200 2.59(3) 1_545 ?
Li13 Li16 3.278(14) . ?
C126 C125 1.376(14) . ?
C126 C127 1.401(15) . ?
C126 C461 1.5006(14) . ?
O800 C461 1.2004(14) . ?
O801 C461 1.196(13) . ?
O801 O60A 1.74(3) . ?
C127 C129 1.362(14) . ?
C127 H127 0.9300 . ?
C129 C128 1.263(13) . ?
C129 H129 0.9300 . ?
N12 C125 1.305(12) . ?
N12 C128 1.575(13) . ?
C125 H125 0.9300 . ?
Li17 Li15 2.86(4) . ?
Li17 Li18 3.483(13) . ?
Li16 O703 2.01(3) . ?
Li16 Li18 2.716(14) . ?
C401 C400 1.416(8) . ?
C400 H400 0.9300 . ?
C904 N900 1.27(2) . ?
N901 C800 1.28(2) . ?
N901 C801 1.46(2) . ?
C801 C802 1.41(2) . ?
O600 O60A 1.119(12) . ?
O200 C462 1.303(13) . ?
C462 O201 1.319(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 O3 122.5(4) . . ?
O4 C1 C2 118.9(4) . . ?
O3 C1 C2 118.4(4) . . ?
O4 C1 Li16 82.2(3) . 3 ?
O3 C1 Li16 40.4(3) . 3 ?
C2 C1 Li16 158.8(4) . 3 ?
C3 C2 C5 117.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C5 C2 C1 122.0(4) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C6 119.9(4) . . ?
C3 C4 H5 120.1 . . ?
C6 C4 H5 120.1 . . ?
N2 C5 C2 122.7(4) . . ?
N2 C5 H4 118.6 . . ?
C2 C5 H4 118.6 . . ?
N2 C6 C4 121.4(4) . . ?
N2 C6 C7 116.4(4) . . ?
C4 C6 C7 122.1(4) . . ?
C11 C7 C6 111.6(3) . . ?
C11 C7 C8 110.4(3) . . ?
C6 C7 C8 107.5(3) . . ?
C11 C7 C9 108.3(3) . . ?
C6 C7 C9 110.9(3) . . ?
C8 C7 C9 108.1(3) . . ?
C12 C8 C7 110.0(3) . . ?
C12 C8 H15A 109.7 . . ?
C7 C8 H15A 109.7 . . ?
C12 C8 H15B 109.7 . . ?
C7 C8 H15B 109.7 . . ?
H15A C8 H15B 108.2 . . ?
C10 C9 C7 109.9(3) . . ?
C10 C9 H14A 109.7 . . ?
C7 C9 H14A 109.7 . . ?
C10 C9 H14B 109.7 . . ?
C7 C9 H14B 109.7 . . ?
H14A C9 H14B 108.2 . . ?
C13 C10 C14 110.1(3) . . ?
C13 C10 C9 110.8(3) . . ?
C14 C10 C9 108.4(3) . . ?
C13 C10 H13 109.2 . . ?
C14 C10 H13 109.2 . . ?
C9 C10 H13 109.2 . . ?
C7 C11 C16 110.5(4) . . ?
C7 C11 H8A 109.6 . . ?
C16 C11 H8A 109.6 . . ?
C7 C11 H8B 109.6 . . ?
C16 C11 H8B 109.6 . . ?
H8A C11 H8B 108.1 . . ?
C8 C12 C15 110.0(4) . . ?
C8 C12 C14 109.2(3) . . ?
C15 C12 C14 109.8(3) . . ?
C8 C12 H11 109.3 . . ?
C15 C12 H11 109.3 . . ?
C14 C12 H11 109.3 . . ?
C10 C13 C16 110.2(3) . . ?
C10 C13 H9A 109.6 . . ?
C16 C13 H9A 109.6 . . ?
C10 C13 H9B 109.6 . . ?
C16 C13 H9B 109.6 . . ?
H9A C13 H9B 108.1 . . ?
C10 C14 C12 108.4(3) . . ?
C10 C14 H12A 110.0 . . ?
C12 C14 H12A 110.0 . . ?
C10 C14 H12B 110.0 . . ?
C12 C14 H12B 110.0 . . ?
H12A C14 H12B 108.4 . . ?
C16 C15 C12 110.2(3) . . ?
C16 C15 H10A 109.6 . . ?
C12 C15 H10A 109.6 . . ?
C16 C15 H10B 109.6 . . ?
C12 C15 H10B 109.6 . . ?
H10A C15 H10B 108.1 . . ?
C15 C16 C17 109.4(3) . . ?
C15 C16 C11 109.2(3) . . ?
C17 C16 C11 110.8(3) . . ?
C15 C16 C13 108.2(3) . . ?
C17 C16 C13 110.4(3) . . ?
C11 C16 C13 108.9(3) . . ?
N1 C17 C18 121.2(6) . . ?
C18A C17 N1A 123.6(13) . . ?
C18A C17 C16 116.9(10) . . ?
N1 C17 C16 117.4(4) . . ?
C18 C17 C16 121.4(5) . . ?
N1A C17 C16 118.3(9) . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C21 118.8(9) . . ?
C18 C19 H19 120.6 . . ?
C21 C19 H19 120.6 . . ?
N1 C20 C21 123.0(7) . . ?
N1 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C17 N1 C20 119.4(6) . . ?
C17 C18A C19A 117.7(18) . . ?
C17 C18A H18A 121.2 . . ?
C19A C18A H18A 121.2 . . ?
C20A N1A C17 114.0(16) . . ?
C18A C19A C21 124.3(15) . . ?
C18A C19A H19K 117.9 . . ?
C21 C19A H19K 117.9 . . ?
C21 C20A N1A 123.7(18) . . ?
C21 C20A H20K 118.1 . . ?
N1A C20A H20K 118.1 . . ?
C20 C21 C19 118.2(6) . . ?
C20A C21 C19A 114.5(12) . . ?
C20A C21 C22 119.3(10) . . ?
C20 C21 C22 123.6(5) . . ?
C19 C21 C22 118.1(5) . . ?
C19A C21 C22 126.2(8) . . ?
O1 C22 O2 126.0(5) . . ?
O1 C22 C21 118.6(4) . . ?
O2 C22 C21 115.3(4) . . ?
O1 C22 Li6 36.9(3) . . ?
O2 C22 Li6 89.4(4) . . ?
C21 C22 Li6 155.2(4) . . ?
O5 C23 O6 124.6(5) . . ?
O5 C23 C24 117.2(4) . . ?
O6 C23 C24 118.1(4) . . ?
C25 C24 C27 119.1(4) . . ?
C25 C24 C23 120.6(4) . . ?
C27 C24 C23 120.3(4) . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 H31 120.5 . . ?
C26 C25 H31 120.5 . . ?
C25 C26 C28 119.7(5) . . ?
C25 C26 H32 120.1 . . ?
C28 C26 H32 120.1 . . ?
N3 C27 C24 121.7(4) . . ?
N3 C27 H30 119.2 . . ?
C24 C27 H30 119.2 . . ?
N3 C28 C26 120.7(4) . . ?
N3 C28 C29 117.2(4) . . ?
C26 C28 C29 122.0(4) . . ?
C28 C29 C30 110.5(3) . . ?
C28 C29 C33 108.3(3) . . ?
C30 C29 C33 108.6(3) . . ?
C28 C29 C31 111.1(3) . . ?
C30 C29 C31 110.6(3) . . ?
C33 C29 C31 107.6(3) . . ?
C29 C30 C38 111.5(3) . . ?
C29 C30 H38A 109.3 . . ?
C38 C30 H38A 109.3 . . ?
C29 C30 H38B 109.3 . . ?
C38 C30 H38B 109.3 . . ?
H38A C30 H38B 108.0 . . ?
C32 C31 C29 109.9(3) . . ?
C32 C31 H41A 109.7 . . ?
C29 C31 H41A 109.7 . . ?
C32 C31 H41B 109.7 . . ?
C29 C31 H41B 109.7 . . ?
H41A C31 H41B 108.2 . . ?
C31 C32 C35 108.3(3) . . ?
C31 C32 C34 110.5(3) . . ?
C35 C32 C34 109.4(3) . . ?
C31 C32 H37 109.5 . . ?
C35 C32 H37 109.5 . . ?
C34 C32 H37 109.5 . . ?
C36 C33 C29 109.4(3) . . ?
C36 C33 H35A 109.8 . . ?
C29 C33 H35A 109.8 . . ?
C36 C33 H35B 109.8 . . ?
C29 C33 H35B 109.8 . . ?
H35A C33 H35B 108.3 . . ?
C38 C34 C32 111.8(3) . . ?
C38 C34 H39A 109.3 . . ?
C32 C34 H39A 109.3 . . ?
C38 C34 H39B 109.3 . . ?
C32 C34 H39B 109.3 . . ?
H39A C34 H39B 107.9 . . ?
C36 C35 C32 109.1(3) . . ?
C36 C35 H42A 109.9 . . ?
C32 C35 H42A 109.9 . . ?
C36 C35 H42B 109.9 . . ?
C32 C35 H42B 109.9 . . ?
H42A C35 H42B 108.3 . . ?
C37 C36 C35 110.2(3) . . ?
C37 C36 C33 108.2(3) . . ?
C35 C36 C33 110.6(3) . . ?
C37 C36 H36 109.3 . . ?
C35 C36 H36 109.3 . . ?
C33 C36 H36 109.3 . . ?
C36 C37 C38 110.8(3) . . ?
C36 C37 H40A 109.5 . . ?
C38 C37 H40A 109.5 . . ?
C36 C37 H40B 109.5 . . ?
C38 C37 H40B 109.5 . . ?
H40A C37 H40B 108.1 . . ?
C39 C38 C34 112.6(3) . . ?
C39 C38 C30 110.6(3) . . ?
C34 C38 C30 108.7(3) . . ?
C39 C38 C37 109.6(3) . . ?
C34 C38 C37 108.2(3) . . ?
C30 C38 C37 107.0(3) . . ?
N4 C39 C40 123.1(5) . . ?
N4 C39 C38 117.6(4) . . ?
C40 C39 C38 119.3(4) . . ?
C41 C40 C39 117.6(5) . . ?
C41 C40 H45 121.2 . . ?
C39 C40 H45 121.2 . . ?
C40 C41 C43 121.2(6) . . ?
C40 C41 H46 119.4 . . ?
C43 C41 H46 119.4 . . ?
N4 C42 C43 122.9(5) . . ?
N4 C42 H47 118.5 . . ?
C43 C42 H47 118.5 . . ?
C41 C43 C42 116.3(5) . . ?
C41 C43 C44 120.1(5) . . ?
C42 C43 C44 123.6(5) . . ?
O8 C44 O7 124.6(6) . . ?
O8 C44 C43 117.1(6) . . ?
O7 C44 C43 118.3(6) . . ?
O11 C45 O12 125.8(4) . . ?
O11 C45 C46 118.2(4) . . ?
O12 C45 C46 116.0(4) . . ?
C49 C46 C47 116.8(4) . . ?
C49 C46 C45 122.5(4) . . ?
C47 C46 C45 120.6(4) . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H52 119.3 . . ?
C46 C47 H52 119.3 . . ?
C50 C48 C47 119.4(5) . . ?
C50 C48 H53 120.3 . . ?
C47 C48 H53 120.3 . . ?
N5 C49 C46 121.4(5) . . ?
N5 C49 H238 119.3 . . ?
C46 C49 H238 119.3 . . ?
N5 C50 C48 121.6(5) . . ?
N5 C50 C905 120.8(4) . . ?
C48 C50 C905 117.7(4) . . ?
C54 C53 C905 110.7(3) . . ?
C54 C53 H56A 109.5 . . ?
C905 C53 H56A 109.5 . . ?
C54 C53 H56B 109.5 . . ?
C905 C53 H56B 109.5 . . ?
H56A C53 H56B 108.1 . . ?
C57 C54 C53 108.6(3) . . ?
C57 C54 C59 111.0(3) . . ?
C53 C54 C59 109.9(3) . . ?
C57 C54 H57 109.1 . . ?
C53 C54 H57 109.1 . . ?
C59 C54 H57 109.1 . . ?
C905 C55 C56 109.9(3) . . ?
C905 C55 H59A 109.7 . . ?
C56 C55 H59A 109.7 . . ?
C905 C55 H59B 109.7 . . ?
C56 C55 H59B 109.7 . . ?
H59A C55 H59B 108.2 . . ?
C58 C56 C57 111.1(3) . . ?
C58 C56 C55 108.7(3) . . ?
C57 C56 C55 109.8(3) . . ?
C58 C56 H60 109.1 . . ?
C57 C56 H60 109.1 . . ?
C55 C56 H60 109.1 . . ?
C54 C57 C56 108.2(3) . . ?
C54 C57 H61A 110.1 . . ?
C56 C57 H61A 110.1 . . ?
C54 C57 H61B 110.1 . . ?
C56 C57 H61B 110.1 . . ?
H61A C57 H61B 108.4 . . ?
C56 C58 C60 111.2(3) . . ?
C56 C58 H62A 109.4 . . ?
C60 C58 H62A 109.4 . . ?
C56 C58 H62B 109.4 . . ?
C60 C58 H62B 109.4 . . ?
H62A C58 H62B 108.0 . . ?
C60 C59 C54 110.9(3) . . ?
C60 C59 H63A 109.5 . . ?
C54 C59 H63A 109.5 . . ?
C60 C59 H63B 109.5 . . ?
C54 C59 H63B 109.5 . . ?
H63A C59 H63B 108.0 . . ?
C61 C60 C59 112.0(3) . . ?
C61 C60 C906 110.5(3) . . ?
C59 C60 C906 107.9(3) . . ?
C61 C60 C58 111.4(3) . . ?
C59 C60 C58 108.3(3) . . ?
C906 C60 C58 106.4(3) . . ?
N6 C61 C62 120.5(5) . . ?
N6 C61 C60 122.6(4) . . ?
C62 C61 C60 116.6(4) . . ?
C63 C62 C61 119.1(5) . . ?
C63 C62 H66 120.5 . . ?
C61 C62 H66 120.5 . . ?
C62 C63 C65 123.4(5) . . ?
C62 C63 H67 118.3 . . ?
C65 C63 H67 118.3 . . ?
C65 C64 N6 119.0(7) . . ?
C65 C64 H68 120.5 . . ?
N6 C64 H68 120.5 . . ?
C64 C65 C63 116.0(6) . . ?
C64 C65 C66 119.7(6) . . ?
C63 C65 C66 124.2(5) . . ?
O9 C66 O10 124.2(5) . . ?
O9 C66 C65 118.8(5) . . ?
O10 C66 C65 116.7(5) . . ?
O9 C66 Li17 83.8(4) . . ?
O10 C66 Li17 40.5(3) . . ?
C65 C66 Li17 157.0(5) . . ?
O14 C67 O13 125.7(5) . . ?
O14 C67 C68 118.4(5) . . ?
O13 C67 C68 115.4(5) . . ?
O14 C67 Li10 36.5(3) . 1_545 ?
O13 C67 Li10 91.0(4) . 1_545 ?
C68 C67 Li10 153.3(4) . 1_545 ?
C69 C68 C71 116.9(7) . . ?
C69 C68 C67 120.1(6) . . ?
C71 C68 C67 122.9(6) . . ?
C70 C69 C68 120.7(8) . . ?
C70 C69 H73 119.6 . . ?
C68 C69 H73 119.6 . . ?
C72 C70 C69 120.9(8) . . ?
C72 C70 H75 119.5 . . ?
C69 C70 H75 119.5 . . ?
N19 C71 C68 121.1(7) . . ?
N19 C71 H74 119.5 . . ?
C68 C71 H74 119.5 . . ?
C70 C72 N19 119.0(6) . . ?
C70 C72 C73 121.6(5) . . ?
N19 C72 C73 118.8(5) . . ?
C74 C73 C78 109.0(3) . . ?
C74 C73 C79 109.9(3) . . ?
C78 C73 C79 108.2(3) . . ?
C74 C73 C72 110.5(4) . . ?
C78 C73 C72 109.0(3) . . ?
C79 C73 C72 110.2(3) . . ?
C73 C74 C75 110.3(3) . . ?
C73 C74 H85A 109.6 . . ?
C75 C74 H85A 109.6 . . ?
C73 C74 H85B 109.6 . . ?
C75 C74 H85B 109.6 . . ?
H85A C74 H85B 108.1 . . ?
C228 C75 C76 107.2(3) 3_445 . ?
C228 C75 C74 112.0(3) 3_445 . ?
C76 C75 C74 109.0(3) . . ?
C228 C75 C77 111.6(3) 3_445 . ?
C76 C75 C77 107.6(3) . . ?
C74 C75 C77 109.1(3) . . ?
C82 C76 C75 110.4(3) . . ?
C82 C76 H84A 109.6 . . ?
C75 C76 H84A 109.6 . . ?
C82 C76 H84B 109.6 . . ?
C75 C76 H84B 109.6 . . ?
H84A C76 H84B 108.1 . . ?
C75 C77 C80 109.6(3) . . ?
C75 C77 H83A 109.7 . . ?
C80 C77 H83A 109.7 . . ?
C75 C77 H83B 109.7 . . ?
C80 C77 H83B 109.7 . . ?
H83A C77 H83B 108.2 . . ?
C82 C78 C73 109.9(3) . . ?
C82 C78 H81A 109.7 . . ?
C73 C78 H81A 109.7 . . ?
C82 C78 H81B 109.7 . . ?
C73 C78 H81B 109.7 . . ?
H81A C78 H81B 108.2 . . ?
C80 C79 C73 110.1(3) . . ?
C80 C79 H78A 109.6 . . ?
C73 C79 H78A 109.6 . . ?
C80 C79 H78B 109.6 . . ?
C73 C79 H78B 109.6 . . ?
H78A C79 H78B 108.2 . . ?
C79 C80 C77 110.0(3) . . ?
C79 C80 C81 110.3(3) . . ?
C77 C80 C81 108.7(3) . . ?
C79 C80 H79 109.3 . . ?
C77 C80 H79 109.3 . . ?
C81 C80 H79 109.3 . . ?
C82 C81 C80 107.7(3) . . ?
C82 C81 H82A 110.2 . . ?
C80 C81 H82A 110.2 . . ?
C82 C81 H82B 110.2 . . ?
C80 C81 H82B 110.2 . . ?
H82A C81 H82B 108.5 . . ?
C76 C82 C78 110.7(3) . . ?
C76 C82 C81 109.4(3) . . ?
C78 C82 C81 110.4(3) . . ?
C76 C82 H80 108.8 . . ?
C78 C82 H80 108.8 . . ?
C81 C82 H80 108.8 . . ?
O29 C83 O15 122.9(6) 4_547 . ?
O29 C83 C84 118.8(5) 4_547 . ?
O15 C83 C84 118.1(6) . . ?
O29 C83 Li11 83.6(4) 4_547 . ?
O15 C83 Li11 40.2(3) . . ?
C84 C83 Li11 157.3(5) . . ?
C85 C84 C86 118.5(5) . . ?
C85 C84 C83 123.9(5) . . ?
C86 C84 C83 117.6(6) . . ?
C87 C85 C84 122.8(5) . . ?
C87 C85 H90 118.6 . . ?
C84 C85 H90 118.6 . . ?
C84 C86 N8 120.1(6) . . ?
C84 C86 H89 119.9 . . ?
N8 C86 H89 119.9 . . ?
C85 C87 C88 119.0(4) . . ?
C85 C87 H91 120.5 . . ?
C88 C87 H91 120.5 . . ?
C87 C88 N8 119.9(4) . . ?
C87 C88 C89 117.2(4) . . ?
N8 C88 C89 122.9(4) . . ?
C88 C89 C94 108.6(3) . . ?
C88 C89 C96 109.1(3) . . ?
C94 C89 C96 110.3(3) . . ?
C88 C89 C90 110.5(3) . . ?
C94 C89 C90 109.1(3) . . ?
C96 C89 C90 109.3(3) . . ?
C91 C90 C89 109.2(3) . . ?
C91 C90 H94A 109.8 . . ?
C89 C90 H94A 109.8 . . ?
C91 C90 H94B 109.8 . . ?
C89 C90 H94B 109.8 . . ?
H94A C90 H94B 108.3 . . ?
C90 C91 C93 110.0(3) . . ?
C90 C91 C97 109.8(3) . . ?
C93 C91 C97 109.6(3) . . ?
C90 C91 H96 109.1 . . ?
C93 C91 H96 109.1 . . ?
C97 C91 H96 109.1 . . ?
C95 C92 C93 110.2(3) . . ?
C95 C92 C94 108.7(3) . . ?
C93 C92 C94 109.6(3) . . ?
C95 C92 H99 109.4 . . ?
C93 C92 H99 109.4 . . ?
C94 C92 H99 109.4 . . ?
C91 C93 C92 109.2(3) . . ?
C91 C93 H97A 109.8 . . ?
C92 C93 H97A 109.8 . . ?
C91 C93 H97B 109.8 . . ?
C92 C93 H97B 109.8 . . ?
H97A C93 H97B 108.3 . . ?
C89 C94 C92 109.4(3) . . ?
C89 C94 H95A 109.8 . . ?
C92 C94 H95A 109.8 . . ?
C89 C94 H95B 109.8 . . ?
C92 C94 H95B 109.8 . . ?
H95A C94 H95B 108.3 . . ?
C92 C95 C98 110.6(3) . . ?
C92 C95 H10C 109.5 . . ?
C98 C95 H10C 109.5 . . ?
C92 C95 H10D 109.5 . . ?
C98 C95 H10D 109.5 . . ?
H10C C95 H10D 108.1 . . ?
C89 C96 C98 110.0(3) . . ?
C89 C96 H98A 109.7 . . ?
C98 C96 H98A 109.7 . . ?
C89 C96 H98B 109.7 . . ?
C98 C96 H98B 109.7 . . ?
H98A C96 H98B 108.2 . . ?
C91 C97 C98 111.5(3) . . ?
C91 C97 H10E 109.3 . . ?
C98 C97 H10E 109.3 . . ?
C91 C97 H10F 109.3 . . ?
C98 C97 H10F 109.3 . . ?
H10E C97 H10F 108.0 . . ?
C99 C98 C97 113.1(3) . . ?
C99 C98 C96 109.1(3) . . ?
C97 C98 C96 107.1(3) . . ?
C99 C98 C95 110.8(3) . . ?
C97 C98 C95 108.3(3) . . ?
C96 C98 C95 108.2(3) . . ?
N9 C99 C100 120.1(4) . . ?
N9 C99 C98 118.5(4) . . ?
C100 C99 C98 121.4(4) . . ?
C102 C100 C99 118.7(4) . . ?
C102 C100 H104 120.6 . . ?
C99 C100 H104 120.6 . . ?
N9 C101 C103 123.7(5) . . ?
N9 C101 H106 118.1 . . ?
C103 C101 H106 118.1 . . ?
C100 C102 C103 120.2(5) . . ?
C100 C102 H105 119.9 . . ?
C103 C102 H105 119.9 . . ?
C101 C103 C102 117.1(5) . . ?
C101 C103 C900 122.9(4) . 1_545 ?
C102 C103 C900 120.1(5) . 1_545 ?
O41 C104 O16 123.8(5) . . ?
O41 C104 C105 118.4(4) . . ?
O16 C104 C105 117.8(5) . . ?
O41 C104 Li13 43.0(3) . . ?
O16 C104 Li13 81.5(4) . . ?
C105 C104 Li13 160.3(4) . . ?
C106 C105 C107 118.5(5) . . ?
C106 C105 C104 121.5(5) . . ?
C107 C105 C104 119.9(5) . . ?
N10 C106 C105 122.2(4) . . ?
N10 C106 H110 118.9 . . ?
C105 C106 H110 118.9 . . ?
C108 C107 C105 118.9(5) . . ?
C108 C107 H111 120.5 . . ?
C105 C107 H111 120.5 . . ?
C107 C108 C109 119.7(5) . . ?
C107 C108 H112 120.2 . . ?
C109 C108 H112 120.2 . . ?
N10 C109 C108 121.9(4) . . ?
N10 C109 C110 118.6(4) . . ?
C108 C109 C110 119.4(4) . . ?
C109 C110 C116 106.8(3) . . ?
C109 C110 C111 112.9(3) . . ?
C116 C110 C111 108.6(3) . . ?
C109 C110 C114 110.4(3) . . ?
C116 C110 C114 109.7(3) . . ?
C111 C110 C114 108.4(3) . . ?
C112 C111 C110 110.1(3) . . ?
C112 C111 H11A 109.6 . . ?
C110 C111 H11A 109.6 . . ?
C112 C111 H11B 109.6 . . ?
C110 C111 H11B 109.6 . . ?
H11A C111 H11B 108.2 . . ?
C113 C112 C111 110.9(3) . . ?
C113 C112 C118 108.2(3) . . ?
C111 C112 C118 110.0(3) . . ?
C113 C112 H121 109.2 . . ?
C111 C112 H121 109.2 . . ?
C118 C112 H121 109.2 . . ?
C112 C113 C115 109.9(3) . . ?
C112 C113 H12C 109.7 . . ?
C115 C113 H12C 109.7 . . ?
C112 C113 H12D 109.7 . . ?
C115 C113 H12D 109.7 . . ?
H12C C113 H12D 108.2 . . ?
C110 C114 C119 110.2(3) . . ?
C110 C114 H11E 109.6 . . ?
C119 C114 H11E 109.6 . . ?
C110 C114 H11F 109.6 . . ?
C119 C114 H11F 109.6 . . ?
H11E C114 H11F 108.1 . . ?
C116 C115 C117 108.7(3) . . ?
C116 C115 C113 109.6(3) . . ?
C117 C115 C113 109.0(3) . . ?
C116 C115 H118 109.8 . . ?
C117 C115 H118 109.8 . . ?
C113 C115 H118 109.8 . . ?
C115 C116 C110 110.4(3) . . ?
C115 C116 H11C 109.6 . . ?
C110 C116 H11C 109.6 . . ?
C115 C116 H11D 109.6 . . ?
C110 C116 H11D 109.6 . . ?
H11C C116 H11D 108.1 . . ?
C115 C117 C119 110.4(3) . . ?
C115 C117 H11G 109.6 . . ?
C119 C117 H11G 109.6 . . ?
C115 C117 H11H 109.6 . . ?
C119 C117 H11H 109.6 . . ?
H11G C117 H11H 108.1 . . ?
C119 C118 C112 110.0(3) . . ?
C119 C118 H12E 109.7 . . ?
C112 C118 H12E 109.7 . . ?
C119 C118 H12F 109.7 . . ?
C112 C118 H12F 109.7 . . ?
H12E C118 H12F 108.2 . . ?
C120 C119 C118 110.8(3) . . ?
C120 C119 C117 110.1(3) . . ?
C118 C119 C117 108.6(3) . . ?
C120 C119 C114 109.7(3) . . ?
C118 C119 C114 109.3(3) . . ?
C117 C119 C114 108.3(3) . . ?
C121 C120 N11 119.9(5) . . ?
N11A C120 C21A 120.4(5) . . ?
C121 C120 C119 122.5(4) . . ?
N11A C120 C119 119.1(4) . . ?
N11 C120 C119 117.4(4) . . ?
C21A C120 C119 120.3(4) . . ?
C120 C121 C122 121.2(7) . . ?
C120 C121 H12J 119.4 . . ?
C122 C121 H12J 119.4 . . ?
C121 C122 C124 120.8(7) . . ?
C121 C122 H122 119.6 . . ?
C124 C122 H122 119.6 . . ?
N11 C123 C124 125.8(6) . . ?
N11 C123 H123 117.1 . . ?
C124 C123 H123 117.1 . . ?
C123 N11 C120 117.2(6) . . ?
C22A C21A C120 120.7(7) . . ?
C22A C21A H21K 119.6 . . ?
C120 C21A H21K 119.6 . . ?
C23A N11A C120 118.3(7) . . ?
N11A C23A C124 124.6(8) . . ?
N11A C23A H23A 117.7 . . ?
C124 C23A H23A 117.7 . . ?
C21A C22A C124 120.2(8) . . ?
C21A C22A H22A 119.9 . . ?
C124 C22A H22A 119.9 . . ?
C123 C124 C122 115.1(5) . . ?
C23A C124 C22A 115.1(7) . . ?
C128 C130 C132 119.4(4) . . ?
C128 C130 C134 99.9(3) . . ?
C132 C130 C134 109.0(4) . . ?
C128 C130 C131 111.3(5) . . ?
C132 C130 C131 109.9(3) . . ?
C134 C130 C131 106.2(4) . . ?
C133 C131 C130 109.1(3) . . ?
C133 C131 H13A 109.9 . . ?
C130 C131 H13A 109.9 . . ?
C133 C131 H13B 109.9 . . ?
C130 C131 H13B 109.9 . . ?
H13A C131 H13B 108.3 . . ?
C130 C132 C130 112.5(6) . 2_556 ?
C130 C132 H13C 109.1 . . ?
C130 C132 H13C 109.1 2_556 . ?
C130 C132 H13D 109.1 . . ?
C130 C132 H13D 109.1 2_556 . ?
H13C C132 H13D 107.8 . . ?
C134 C133 C908 109.9(3) 2_556 . ?
C134 C133 C131 110.1(4) 2_556 . ?
C908 C133 C131 109.7(3) . . ?
C134 C133 H130 109.0 2_556 . ?
C908 C133 H130 109.0 . . ?
C131 C133 H130 109.0 . . ?
C133 C134 C130 110.9(4) 2_556 . ?
C133 C134 H13E 109.5 2_556 . ?
C130 C134 H13E 109.5 . . ?
C133 C134 H13F 109.5 2_556 . ?
C130 C134 H13F 109.5 . . ?
H13E C134 H13F 108.0 . . ?
O49 C135 O60A 113.8(8) . . ?
O49 C135 O600 125.1(6) . . ?
O60A C135 O600 49.0(5) . . ?
O49 C135 C136 119.3(5) . . ?
O60A C135 C136 120.2(6) . . ?
O600 C135 C136 110.8(6) . . ?
C138 C136 C137 119.9(6) . . ?
C37A C136 C38A 114.1(10) . . ?
C37A C136 C135 125.3(8) . . ?
C138 C136 C135 121.4(5) . . ?
C137 C136 C135 118.7(6) . . ?
C38A C136 C135 120.5(8) . . ?
C140 N13 C138 123.1(5) . . ?
C139 C137 C136 120.5(8) . . ?
C139 C137 H137 119.8 . . ?
C136 C137 H137 119.8 . . ?
C136 C138 N13 119.1(6) . . ?
C136 C138 H138 120.5 . . ?
N13 C138 H138 120.5 . . ?
C137 C139 C140 118.9(6) . . ?
C137 C139 H139 120.6 . . ?
C140 C139 H139 120.6 . . ?
C140 C39A C37A 120.3(12) . . ?
C140 C39A H39C 119.9 . . ?
C37A C39A H39C 119.9 . . ?
C38A N13A C140 115.8(11) . . ?
N13A C38A C136 120.3(13) . . ?
N13A C38A H38C 119.8 . . ?
C136 C38A H38C 119.8 . . ?
C39A C37A C136 126.5(14) . . ?
C39A C37A H37A 116.7 . . ?
C136 C37A H37A 116.7 . . ?
N13 C140 C139 118.1(4) . . ?
C39A C140 N13A 122.8(8) . . ?
C39A C140 C141 118.3(7) . . ?
N13 C140 C141 122.2(4) . . ?
C139 C140 C141 119.7(4) . . ?
N13A C140 C141 118.7(6) . . ?
C140 C141 C142 111.1(3) . . ?
C140 C141 C147 108.6(3) . . ?
C142 C141 C147 108.5(3) . . ?
C140 C141 C146 112.0(3) . . ?
C142 C141 C146 108.5(3) . . ?
C147 C141 C146 108.0(3) . . ?
C143 C142 C141 111.4(3) . . ?
C143 C142 H14E 109.3 . . ?
C141 C142 H14E 109.3 . . ?
C143 C142 H14F 109.3 . . ?
C141 C142 H14F 109.3 . . ?
H14E C142 H14F 108.0 . . ?
C148 C143 C142 110.6(3) . . ?
C148 C143 C144 108.6(3) . . ?
C142 C143 C144 108.5(3) . . ?
C148 C143 H149 109.7 . . ?
C142 C143 H149 109.7 . . ?
C144 C143 H149 109.7 . . ?
C143 C144 C145 109.4(3) . . ?
C143 C144 H15E 109.8 . . ?
C145 C144 H15E 109.8 . . ?
C143 C144 H15F 109.8 . . ?
C145 C144 H15F 109.8 . . ?
H15E C144 H15F 108.2 . . ?
C146 C145 C149 109.4(3) . . ?
C146 C145 C144 111.0(3) . . ?
C149 C145 C144 108.4(3) . . ?
C146 C145 H150 109.3 . . ?
C149 C145 H150 109.3 . . ?
C144 C145 H150 109.3 . . ?
C145 C146 C141 110.3(3) . . ?
C145 C146 H14G 109.6 . . ?
C141 C146 H14G 109.6 . . ?
C145 C146 H14H 109.6 . . ?
C141 C146 H14H 109.6 . . ?
H14G C146 H14H 108.1 . . ?
C150 C147 C141 110.7(3) . . ?
C150 C147 H14C 109.5 . . ?
C141 C147 H14C 109.5 . . ?
C150 C147 H14D 109.5 . . ?
C141 C147 H14D 109.5 . . ?
H14C C147 H14D 108.1 . . ?
C143 C148 C150 109.5(3) . . ?
C143 C148 H15G 109.8 . . ?
C150 C148 H15G 109.8 . . ?
C143 C148 H15H 109.8 . . ?
C150 C148 H15H 109.8 . . ?
H15G C148 H15H 108.2 . . ?
C150 C149 C145 109.9(3) . . ?
C150 C149 H15C 109.7 . . ?
C145 C149 H15C 109.7 . . ?
C150 C149 H15D 109.7 . . ?
C145 C149 H15D 109.7 . . ?
H15C C149 H15D 108.2 . . ?
C147 C150 C149 109.9(3) . . ?
C147 C150 C151 109.0(3) . . ?
C149 C150 C151 110.0(3) . . ?
C147 C150 C148 109.7(3) . . ?
C149 C150 C148 107.9(3) . . ?
C151 C150 C148 110.4(3) . . ?
C152 C151 N14 119.4(5) . . ?
N14A C151 C52A 120.3(7) . . ?
C152 C151 C150 119.0(5) . . ?
N14A C151 C150 116.1(5) . . ?
N14 C151 C150 121.7(4) . . ?
C52A C151 C150 121.3(6) . . ?
C154 N14 C151 118.6(6) . . ?
C151 C152 C153 121.6(6) . . ?
C151 C152 H152 119.2 . . ?
C153 C152 H152 119.2 . . ?
C155 C153 C152 119.6(8) . . ?
C155 C153 H153 120.2 . . ?
C152 C153 H153 120.2 . . ?
N14 C154 C155 120.3(6) . . ?
N14 C154 H154 119.8 . . ?
C155 C154 H154 119.8 . . ?
C151 N14A C54A 116.8(8) . . ?
N14A C54A C155 123.7(9) . . ?
N14A C54A H54A 118.2 . . ?
C155 C54A H54A 118.2 . . ?
C52A C53A C155 117.8(12) . . ?
C52A C53A H53A 121.1 . . ?
C155 C53A H53A 121.1 . . ?
C53A C52A C151 117.8(11) . . ?
C53A C52A H52A 121.1 . . ?
C151 C52A H52A 121.1 . . ?
C53A C155 C54A 119.6(8) . . ?
C153 C155 C154 119.4(6) . . ?
C153 C155 C156 122.2(5) . . ?
C53A C155 C156 117.7(7) . . ?
C54A C155 C156 122.7(6) . . ?
C154 C155 C156 117.8(5) . . ?
O21 C156 O900 123.8(5) . . ?
O21 C156 C155 119.0(4) . . ?
O900 C156 C155 117.2(5) . . ?
O23 C157 O22 124.2(5) . . ?
O23 C157 C158 118.8(5) . . ?
O22 C157 C158 116.9(5) . . ?
O23 C157 Li5 39.3(4) . . ?
O22 C157 Li5 110.1(4) . . ?
C158 C157 Li5 117.8(4) . . ?
C160 C158 C159 107.9(6) . . ?
C160 C158 C157 122.5(5) . . ?
C159 C158 C157 124.7(5) . . ?
C161 C159 C158 126.3(7) . . ?
C161 C159 H164 116.8 . . ?
C158 C159 H164 116.8 . . ?
N15 C160 C158 123.1(7) . . ?
N15 C160 H163 118.5 . . ?
C158 C160 H163 118.5 . . ?
C159 C161 C162 118.9(7) . . ?
C159 C161 H165 120.5 . . ?
C162 C161 H165 120.5 . . ?
C161 C162 N15 119.1(6) . . ?
C161 C162 C163 119.1(5) . . ?
N15 C162 C163 120.0(5) . . ?
C162 C163 C168 113.9(4) . . ?
C162 C163 C169 108.0(4) . . ?
C168 C163 C169 106.9(4) . . ?
C162 C163 C164 111.6(4) . . ?
C168 C163 C164 107.5(4) . . ?
C169 C163 C164 108.6(4) . . ?
C165 C164 C163 110.9(3) . . ?
C165 C164 H17E 109.5 . . ?
C163 C164 H17E 109.5 . . ?
C165 C164 H17F 109.5 . . ?
C163 C164 H17F 109.5 . . ?
H17E C164 H17F 108.0 . . ?
C170 C165 C164 108.7(4) . . ?
C170 C165 C166 110.3(4) . . ?
C164 C165 C166 109.9(4) . . ?
C170 C165 H173 109.3 . . ?
C164 C165 H173 109.3 . . ?
C166 C165 H173 109.3 . . ?
C167 C166 C165 109.2(3) . . ?
C167 C166 H17A 109.8 . . ?
C165 C166 H17A 109.8 . . ?
C167 C166 H17B 109.8 . . ?
C165 C166 H17B 109.8 . . ?
H17A C166 H17B 108.3 . . ?
C166 C167 C171 110.3(4) . . ?
C166 C167 C168 110.3(4) . . ?
C171 C167 C168 108.8(3) . . ?
C166 C167 H169 109.2 . . ?
C171 C167 H169 109.2 . . ?
C168 C167 H169 109.2 . . ?
C163 C168 C167 112.7(4) . . ?
C163 C168 H16A 109.0 . . ?
C167 C168 H16A 109.0 . . ?
C163 C168 H16B 109.0 . . ?
C167 C168 H16B 109.0 . . ?
H16A C168 H16B 107.8 . . ?
C163 C169 C172 110.8(4) . . ?
C163 C169 H17C 109.5 . . ?
C172 C169 H17C 109.5 . . ?
C163 C169 H17D 109.5 . . ?
C172 C169 H17D 109.5 . . ?
H17C C169 H17D 108.1 . . ?
C165 C170 C172 109.4(4) . . ?
C165 C170 H17G 109.8 . . ?
C172 C170 H17G 109.8 . . ?
C165 C170 H17H 109.8 . . ?
C172 C170 H17H 109.8 . . ?
H17G C170 H17H 108.2 . . ?
C167 C171 C172 108.5(4) . . ?
C167 C171 H17I 110.0 . . ?
C172 C171 H17I 110.0 . . ?
C167 C171 H17J 110.0 . . ?
C172 C171 H17J 110.0 . . ?
H17I C171 H17J 108.4 . . ?
C173 C172 C169 116.5(5) . . ?
C173 C172 C170 99.0(6) . . ?
C169 C172 C170 110.6(4) . . ?
C173 C172 C171 113.4(5) . . ?
C169 C172 C171 108.3(4) . . ?
C170 C172 C171 108.5(4) . . ?
N16 C173 C174 117.1(8) . . ?
N16 C173 C172 126.4(7) . . ?
C174 C173 C172 116.5(6) . . ?
C876 C174 C173 119.6(8) . . ?
C876 C174 H178 120.2 . . ?
C173 C174 H178 120.2 . . ?
N16 C175 C460 118.1(9) . . ?
N16 C175 H179 120.9 . . ?
C460 C175 H179 120.9 . . ?
N17 C176 C401 122.5(5) . . ?
N17 C176 H176 118.7 . . ?
C401 C176 H176 118.7 . . ?
C400 C177 C178 119.7(5) . . ?
C400 C177 H177 120.1 . . ?
C178 C177 H177 120.1 . . ?
N17 C178 C177 121.4(4) . . ?
N17 C178 C179 117.8(4) . . ?
C177 C178 C179 120.7(4) . . ?
C178 C179 C187 112.8(3) . . ?
C178 C179 C186 111.2(4) . . ?
C187 C179 C186 108.8(3) . . ?
C178 C179 C180 107.3(3) . . ?
C187 C179 C180 107.8(3) . . ?
C186 C179 C180 108.7(3) . . ?
C183 C180 C179 110.5(3) . . ?
C183 C180 H19E 109.6 . . ?
C179 C180 H19E 109.6 . . ?
C183 C180 H19F 109.6 . . ?
C179 C180 H19F 109.6 . . ?
H19E C180 H19F 108.1 . . ?
C183 C181 C182 109.9(4) . . ?
C183 C181 H19C 109.7 . . ?
C182 C181 H19C 109.7 . . ?
C183 C181 H19D 109.7 . . ?
C182 C181 H19D 109.7 . . ?
H19C C181 H19D 108.2 . . ?
C187 C182 C181 111.6(3) . . ?
C187 C182 C185 109.4(3) . . ?
C181 C182 C185 107.8(3) . . ?
C187 C182 H192 109.3 . . ?
C181 C182 H192 109.3 . . ?
C185 C182 H192 109.3 . . ?
C181 C183 C184 109.2(3) . . ?
C181 C183 C180 109.3(3) . . ?
C184 C183 C180 109.0(3) . . ?
C181 C183 H194 109.8 . . ?
C184 C183 H194 109.8 . . ?
C180 C183 H194 109.8 . . ?
C183 C184 C188 110.7(3) . . ?
C183 C184 H18H 109.5 . . ?
C188 C184 H18H 109.5 . . ?
C183 C184 H18B 109.5 . . ?
C188 C184 H18B 109.5 . . ?
H18H C184 H18B 108.1 . . ?
C188 C185 C182 109.9(3) . . ?
C188 C185 H18C 109.7 . . ?
C182 C185 H18C 109.7 . . ?
C188 C185 H18D 109.7 . . ?
C182 C185 H18D 109.7 . . ?
H18C C185 H18D 108.2 . . ?
C188 C186 C179 110.5(3) . . ?
C188 C186 H19A 109.6 . . ?
C179 C186 H19A 109.6 . . ?
C188 C186 H19B 109.6 . . ?
C179 C186 H19B 109.6 . . ?
H19A C186 H19B 108.1 . . ?
C182 C187 C179 110.7(3) . . ?
C182 C187 H19G 109.5 . . ?
C179 C187 H19G 109.5 . . ?
C182 C187 H19H 109.5 . . ?
C179 C187 H19H 109.5 . . ?
H19G C187 H19H 108.1 . . ?
C189 C188 C185 111.2(3) . . ?
C189 C188 C186 109.0(4) . . ?
C185 C188 C186 108.9(3) . . ?
C189 C188 C184 110.2(3) . . ?
C185 C188 C184 108.7(3) . . ?
C186 C188 C184 108.8(3) . . ?
C190 C189 N18 117.6(5) . . ?
N18A C189 C90A 119.4(9) . . ?
N18A C189 C188 122.6(7) . . ?
C190 C189 C188 121.0(5) . . ?
N18 C189 C188 121.3(4) . . ?
C90A C189 C188 117.3(7) . . ?
C192 N18 C189 121.5(6) . . ?
C189 C190 C191 123.6(6) . . ?
C189 C190 H190 118.2 . . ?
C191 C190 H190 118.2 . . ?
C190 C191 C193 118.5(7) . . ?
C190 C191 H191 120.7 . . ?
C193 C191 H191 120.7 . . ?
N18 C192 C193 120.3(6) . . ?
N18 C192 H19I 119.9 . . ?
C193 C192 H19I 119.9 . . ?
C91A C90A C189 116.7(13) . . ?
C91A C90A H90A 121.6 . . ?
C189 C90A H90A 121.6 . . ?
C90A C91A C193 122.6(14) . . ?
C90A C91A H91A 118.7 . . ?
C193 C91A H91A 118.7 . . ?
N18A C92A C193 121.2(16) . . ?
N18A C92A H92A 119.4 . . ?
C193 C92A H92A 119.4 . . ?
C189 N18A C92A 123.0(14) . . ?
C192 C193 C191 118.1(6) . . ?
C92A C193 C91A 116.3(12) . . ?
C192 C193 C194 122.1(5) . . ?
C92A C193 C194 125.1(10) . . ?
C191 C193 C194 119.6(6) . . ?
C91A C193 C194 118.5(8) . . ?
O25 C194 O19 123.1(5) . 4_557 ?
O25 C194 C193 120.1(5) . . ?
O19 C194 C193 116.5(5) 4_557 . ?
O27 C195 O26 128.6(7) . . ?
O27 C195 C196 122.0(7) . . ?
O26 C195 C196 109.0(7) . . ?
O27 C195 Li9 33.0(6) . 4_556 ?
O26 C195 Li9 111.1(5) . 4_556 ?
C196 C195 Li9 124.6(6) . 4_556 ?
C198 C196 C195 125.2(8) . . ?
C98A C196 C195 129.3(8) . . ?
C98A C196 C97A 116.5(8) . . ?
C195 C196 C97A 113.3(7) . . ?
C198 C196 C197 115.1(10) . . ?
C195 C196 C197 116.4(7) . . ?
C197 N7 C200 119.8(9) . . ?
N7 C197 C196 110.1(11) . . ?
N7 C197 H197 125.0 . . ?
C196 C197 H197 125.0 . . ?
C196 C198 C199 121.9(9) . . ?
C196 C198 H198 119.1 . . ?
C199 C198 H198 119.1 . . ?
C200 C199 C198 124.0(8) . . ?
C200 C199 H199 118.0 . . ?
C198 C199 H199 118.0 . . ?
C97A N7A C200 119.0(8) . . ?
C98A C99A C200 120.7(9) . . ?
C98A C99A H99A 119.7 . . ?
C200 C99A H99A 119.7 . . ?
N7A C97A C196 120.3(9) . . ?
N7A C97A H97C 119.8 . . ?
C196 C97A H97C 119.8 . . ?
C196 C98A C99A 121.4(10) . . ?
C196 C98A H98C 119.3 . . ?
C99A C98A H98C 119.3 . . ?
N7A C200 C99A 120.1(7) . . ?
C199 C200 C201 125.8(6) . . ?
N7A C200 C201 115.6(6) . . ?
C99A C200 C201 122.8(6) . . ?
C199 C200 N7 114.4(7) . . ?
C201 C200 N7 119.2(6) . . ?
C200 C201 C204 111.9(4) . . ?
C200 C201 C203 111.6(5) . . ?
C204 C201 C203 108.3(3) . . ?
C200 C201 C202 109.4(4) . . ?
C204 C201 C202 107.7(4) . . ?
C203 C201 C202 107.8(3) . . ?
C201 C202 C205 110.7(3) . 2_556 ?
C201 C202 H21C 109.5 . . ?
C205 C202 H21C 109.5 2_556 . ?
C201 C202 H21D 109.5 . . ?
C205 C202 H21D 109.5 2_556 . ?
H21C C202 H21D 108.1 . . ?
C201 C203 C201 112.1(6) . 2_556 ?
C201 C203 H21A 109.2 . . ?
C201 C203 H21A 109.2 2_556 . ?
C201 C203 H21B 109.2 . . ?
C201 C203 H21B 109.2 2_556 . ?
H21A C203 H21B 107.9 . . ?
C205 C204 C201 111.5(3) . . ?
C205 C204 H20A 109.3 . . ?
C201 C204 H20A 109.3 . . ?
C205 C204 H20B 109.3 . . ?
C201 C204 H20B 109.3 . . ?
H20A C204 H20B 108.0 . . ?
C206 C205 C204 111.3(3) . . ?
C206 C205 C202 108.9(3) . 2_556 ?
C204 C205 C202 108.3(4) . 2_556 ?
C206 C205 H209 109.4 . . ?
C204 C205 H209 109.4 . . ?
C202 C205 H209 109.4 2_556 . ?
C205 C206 C205 109.1(5) 2_556 . ?
C205 C206 H21E 109.9 2_556 . ?
C205 C206 H21E 109.9 . . ?
C205 C206 H21F 109.9 2_556 . ?
C205 C206 H21F 109.9 . . ?
H21E C206 H21F 108.3 . . ?
O40 C207 N22 119.4(9) . . ?
N22 C208 C209 108.8(11) . . ?
N22 C210 C211 117.3(13) . . ?
O31 C215 N23 132.1(8) . . ?
N23 C216 C217 109.4(13) . . ?
N23 C218 C219 114.9(8) . . ?
O48 C223 O32 123.0(5) . . ?
O48 C223 C224 118.3(5) . . ?
O32 C223 C224 118.1(5) . . ?
O48 C223 Li7 80.3(4) . . ?
O32 C223 Li7 43.1(3) . . ?
C224 C223 Li7 161.1(5) . . ?
C227 C224 C225 116.5(5) . . ?
C227 C224 C223 121.8(5) . . ?
C225 C224 C223 121.6(5) . . ?
C226 C225 C224 120.8(5) . . ?
C226 C225 H235 119.6 . . ?
C224 C225 H235 119.6 . . ?
C225 C226 C228 120.6(5) . . ?
C225 C226 H236 119.7 . . ?
C228 C226 H236 119.7 . . ?
N20 C227 C224 122.7(5) . . ?
N20 C227 H234 118.7 . . ?
C224 C227 H234 118.7 . . ?
N20 C228 C226 119.9(4) . . ?
N20 C228 C75 118.0(4) . 3 ?
C226 C228 C75 122.1(4) . 3 ?
C175 C460 C462 122.4(11) . . ?
C175 C460 C876 116.6(9) . . ?
C462 C460 C876 120.8(10) . . ?
C175 C460 Li12 103.2(7) . 1_565 ?
C462 C460 Li12 42.7(11) . 1_565 ?
C876 C460 Li12 119.4(8) . 1_565 ?
C174 C876 C460 124.2(9) . . ?
C174 C876 H876 117.9 . . ?
C460 C876 H876 117.9 . . ?
O18 C901 O46 123.8(5) . . ?
O18 C901 C401 119.2(5) . 2_557 ?
O46 C901 C401 116.7(5) . 2_557 ?
O18 C901 Li8 42.2(3) . . ?
O46 C901 Li8 81.9(4) . . ?
C401 C901 Li8 161.3(5) 2_557 . ?
C55 C905 C50 110.6(3) . . ?
C55 C905 C906 109.6(3) . . ?
C50 C905 C906 110.6(3) . . ?
C55 C905 C53 106.6(3) . . ?
C50 C905 C53 110.2(3) . . ?
C906 C905 C53 109.2(3) . . ?
C905 C906 C60 112.3(3) . . ?
C905 C906 H58A 109.2 . . ?
C60 C906 H58A 109.2 . . ?
C905 C906 H58B 109.2 . . ?
C60 C906 H58B 109.2 . . ?
H58A C906 H58B 107.9 . . ?
O34 C907 O33 126.0(4) . . ?
O34 C907 C124 116.5(4) . 3_455 ?
O33 C907 C124 117.5(4) . 3_455 ?
C133 C908 C133 107.9(5) . 2_556 ?
C133 C908 H12G 110.1 . . ?
C133 C908 H12G 110.1 2_556 . ?
C133 C908 H12H 110.1 . . ?
C133 C908 H12H 110.1 2_556 . ?
H12G C908 H12H 108.4 . . ?
C6 N2 C5 119.2(4) . . ?
C27 N3 C28 119.6(4) . . ?
C39 N4 C42 118.6(5) . . ?
C50 N5 C49 119.2(5) . . ?
C61 N6 C64 121.1(6) . . ?
C71 N19 C72 120.6(7) . . ?
C88 N8 C86 119.4(5) . . ?
C101 N9 C99 119.3(4) . . ?
C109 N10 C106 118.7(4) . . ?
C162 N15 C160 118.2(7) . . ?
C173 N16 C175 124.0(9) . . ?
C178 N17 C176 119.2(4) . . ?
C208 N22 C207 116.6(10) . . ?
C208 N22 C210 126.4(12) . . ?
C207 N22 C210 117.0(11) . . ?
C215 N23 C218 116.7(7) . . ?
C215 N23 C216 122.5(8) . . ?
C218 N23 C216 120.0(8) . . ?
C228 N20 C227 119.1(5) . . ?
C22 O1 Li6 120.7(4) . . ?
C22 O1 Li14 147.8(4) . . ?
Li6 O1 Li14 91.2(4) . . ?
C22 O2 Li3 123.9(5) . . ?
C1 O3 Li18 139.1(4) . 3 ?
C1 O3 Li16 114.3(4) . 3 ?
Li18 O3 Li16 88.7(4) 3 3 ?
C1 O4 Li13 122.3(4) . 3 ?
C23 O5 Li16 140.6(5) . 1_565 ?
C23 O5 Li18 120.3(4) . 1_565 ?
Li16 O5 Li18 86.6(4) 1_565 1_565 ?
C23 O6 Li17 125.4(5) . 1_565 ?
C23 O6 Li10 114.6(5) . . ?
Li17 O6 Li10 112.0(4) 1_565 . ?
C44 O7 Li5 155.1(5) . . ?
C44 O8 Li3 145.9(8) . . ?
C66 O9 Li18 132.3(7) . . ?
C66 O10 Li1 151.1(5) . . ?
C66 O10 Li17 114.4(5) . . ?
Li1 O10 Li17 90.2(4) . . ?
C45 O11 Li6 119.6(4) . . ?
C45 O12 Li7 138.5(4) . . ?
C45 O12 Li3 122.0(4) . . ?
Li7 O12 Li3 89.2(4) . . ?
C67 O13 Li18 130.9(5) . . ?
C67 O14 Li10 122.0(5) . 1_545 ?
C67 O14 Li11 148.3(5) . . ?
Li10 O14 Li11 89.7(4) 1_545 . ?
C83 O15 Li10 152.7(5) . 1_545 ?
C83 O15 Li11 116.3(5) . . ?
Li10 O15 Li11 90.8(4) 1_545 . ?
C104 O16 Li16 127.2(5) . . ?
C901 O18 Li2 147.1(5) . . ?
C901 O18 Li8 114.1(5) . . ?
Li2 O18 Li8 86.4(4) . . ?
C194 O19 Li17 148.2(5) 4_547 . ?
C194 O19 Li1 120.4(5) 4_547 . ?
Li17 O19 Li1 90.1(5) . . ?
C156 O900 Li4 119.6(6) . . ?
C156 O21 Li6 149.2(4) . . ?
C156 O21 Li14 120.2(4) . . ?
Li6 O21 Li14 90.1(4) . . ?
C157 O22 Li4 119.1(5) . . ?
C157 O23 Li5 117.4(5) . . ?
C157 O23 Li14 124.2(5) . . ?
Li5 O23 Li14 112.2(4) . . ?
C194 O25 Li2 121.7(6) . . ?
C195 O26 Li4 150.2(5) . . ?
C195 O27 Li9 124.8(9) . 4_556 ?
C83 O29 Li2 144.5(7) 4_557 . ?
C900 O30 Li2 123.2(4) . . ?
C900 O30 Li8 138.0(5) . . ?
Li2 O30 Li8 87.8(4) . . ?
C215 O31 Li8 142.1(6) . . ?
C223 O32 Li3 136.7(5) . . ?
C223 O32 Li7 111.1(5) . . ?
Li3 O32 Li7 87.8(4) . . ?
C907 O33 Li5 121.1(4) . . ?
C907 O34 Li4 137.1(5) . . ?
C902 O36 Li10 129.0(8) . . ?
C904 O37 Li1 139.0(10) . . ?
C900 O38 Li1 117.6(6) 4_547 . ?
C900 O38 Li11 122.1(5) 4_547 . ?
Li1 O38 Li11 108.9(5) . . ?
C207 O40 Li7 133.8(7) . . ?
C104 O41 Li9 158.1(5) . . ?
C104 O41 Li13 112.1(4) . . ?
Li9 O41 Li13 87.6(4) . . ?
C800 O42 Li13 137.1(8) . . ?
C901 O46 Li7 132.6(5) . . ?
C223 O48 Li8 123.8(5) . . ?
C135 O49 Li9 127.2(4) . . ?
C135 O49 Li13 139.8(5) . . ?
Li9 O49 Li13 89.3(4) . . ?
Li15 O102 Li17 123(2) . . ?
O38 Li1 O10 118.0(7) . . ?
O38 Li1 O19 122.6(6) . . ?
O10 Li1 O19 88.8(5) . . ?
O38 Li1 O37 104.6(6) . . ?
O10 Li1 O37 108.4(6) . . ?
O19 Li1 O37 113.7(7) . . ?
O38 Li1 C900 24.7(3) . 4_547 ?
O10 Li1 C900 138.7(6) . 4_547 ?
O19 Li1 C900 123.4(5) . 4_547 ?
O37 Li1 C900 83.3(5) . 4_547 ?
O38 Li1 Li17 124.2(7) . . ?
O10 Li1 Li17 46.1(3) . . ?
O19 Li1 Li17 44.8(3) . . ?
O37 Li1 Li17 130.8(6) . . ?
C900 Li1 Li17 145.3(6) 4_547 . ?
O38 Li1 Li11 37.4(3) . . ?
O10 Li1 Li11 97.9(5) . . ?
O19 Li1 Li11 93.4(5) . . ?
O37 Li1 Li11 141.9(6) . . ?
C900 Li1 Li11 59.0(3) 4_547 . ?
Li17 Li1 Li11 87.2(5) . . ?
O38 Li1 Li2 61.3(4) . 4_547 ?
O10 Li1 Li2 151.4(6) . 4_547 ?
O19 Li1 Li2 71.7(4) . 4_547 ?
O37 Li1 Li2 98.7(5) . 4_547 ?
C900 Li1 Li2 52.1(3) 4_547 4_547 ?
Li17 Li1 Li2 108.3(4) . 4_547 ?
Li11 Li1 Li2 63.8(3) . 4_547 ?
O29 Li2 O30 117.7(5) . . ?
O29 Li2 O18 99.9(5) . . ?
O30 Li2 O18 91.1(4) . . ?
O29 Li2 O25 107.6(5) . . ?
O30 Li2 O25 114.8(5) . . ?
O18 Li2 O25 125.2(5) . . ?
O29 Li2 Li8 104.4(5) . . ?
O30 Li2 Li8 46.6(3) . . ?
O18 Li2 Li8 47.3(3) . . ?
O25 Li2 Li8 148.0(6) . . ?
O29 Li2 C900 107.5(4) . . ?
O30 Li2 C900 21.45(19) . . ?
O18 Li2 C900 112.0(4) . . ?
O25 Li2 C900 103.6(4) . . ?
Li8 Li2 C900 65.8(3) . . ?
O29 Li2 Li1 98.5(4) . 4_557 ?
O30 Li2 Li1 68.2(3) . 4_557 ?
O18 Li2 Li1 157.1(4) . 4_557 ?
O25 Li2 Li1 60.6(3) . 4_557 ?
Li8 Li2 Li1 114.4(4) . 4_557 ?
C900 Li2 Li1 48.7(3) . 4_557 ?
O29 Li2 Li11 56.4(3) . 4_557 ?
O30 Li2 Li11 69.8(3) . 4_557 ?
O18 Li2 Li11 130.0(4) . 4_557 ?
O25 Li2 Li11 104.6(4) . 4_557 ?
Li8 Li2 Li11 92.8(3) . 4_557 ?
C900 Li2 Li11 53.0(2) . 4_557 ?
Li1 Li2 Li11 53.2(3) 4_557 4_557 ?
O8 Li3 O2 109.7(6) . . ?
O8 Li3 O12 117.8(6) . . ?
O2 Li3 O12 110.1(5) . . ?
O8 Li3 O32 109.9(6) . . ?
O2 Li3 O32 120.9(6) . . ?
O12 Li3 O32 87.4(4) . . ?
O8 Li3 Li7 109.3(6) . . ?
O2 Li3 Li7 140.8(6) . . ?
O12 Li3 Li7 45.2(3) . . ?
O32 Li3 Li7 46.2(3) . . ?
O34 Li4 O26 122.5(5) . . ?
O34 Li4 O22 121.3(6) . . ?
O26 Li4 O22 87.2(4) . . ?
O34 Li4 O900 107.4(5) . . ?
O26 Li4 O900 102.0(6) . . ?
O22 Li4 O900 114.5(5) . . ?
O34 Li4 Li5 61.1(4) . . ?
O26 Li4 Li5 148.1(5) . . ?
O22 Li4 Li5 68.6(3) . . ?
O900 Li4 Li5 106.7(4) . . ?
O34 Li4 Li14 100.6(4) . . ?
O26 Li4 Li14 136.9(5) . . ?
O22 Li4 Li14 70.5(3) . . ?
O900 Li4 Li14 59.1(3) . . ?
Li5 Li4 Li14 54.7(3) . . ?
O35 Li5 O23 106.9(5) . . ?
O35 Li5 O7 107.9(5) . . ?
O23 Li5 O7 115.1(5) . . ?
O35 Li5 O33 117.6(6) . . ?
O23 Li5 O33 118.1(5) . . ?
O7 Li5 O33 90.3(4) . . ?
O35 Li5 C157 85.7(4) . . ?
O23 Li5 C157 23.3(2) . . ?
O7 Li5 C157 133.2(5) . . ?
O33 Li5 C157 123.4(4) . . ?
O35 Li5 Li14 141.3(5) . . ?
O23 Li5 Li14 34.4(3) . . ?
O7 Li5 Li14 96.0(4) . . ?
O33 Li5 Li14 91.6(4) . . ?
C157 Li5 Li14 56.1(3) . . ?
O35 Li5 Li4 100.4(5) . . ?
O23 Li5 Li4 58.4(3) . . ?
O7 Li5 Li4 151.4(5) . . ?
O33 Li5 Li4 72.5(3) . . ?
C157 Li5 Li4 52.0(2) . . ?
Li14 Li5 Li4 62.8(3) . . ?
O45 Li6 O1 114.0(5) . . ?
O45 Li6 O21 112.1(5) . . ?
O1 Li6 O21 90.5(4) . . ?
O45 Li6 O11 109.0(5) . . ?
O1 Li6 O11 118.6(5) . . ?
O21 Li6 O11 111.5(4) . . ?
O45 Li6 C22 103.4(4) . . ?
O1 Li6 C22 22.41(19) . . ?
O21 Li6 C22 112.9(4) . . ?
O11 Li6 C22 107.5(4) . . ?
O45 Li6 Li14 126.7(5) . . ?
O1 Li6 Li14 45.4(3) . . ?
O21 Li6 Li14 45.3(3) . . ?
O11 Li6 Li14 123.9(5) . . ?
C22 Li6 Li14 67.7(3) . . ?
O40 Li7 O46 116.8(5) . . ?
O40 Li7 O12 114.3(6) . . ?
O46 Li7 O12 100.4(5) . . ?
O40 Li7 O32 107.7(6) . . ?
O46 Li7 O32 125.5(6) . . ?
O12 Li7 O32 87.8(4) . . ?
O40 Li7 C223 103.4(4) . . ?
O46 Li7 C223 110.1(5) . . ?
O12 Li7 C223 112.2(4) . . ?
O32 Li7 C223 25.9(2) . . ?
O40 Li7 Li3 134.6(6) . . ?
O46 Li7 Li3 107.8(5) . . ?
O12 Li7 Li3 45.7(3) . . ?
O32 Li7 Li3 46.0(3) . . ?
C223 Li7 Li3 67.4(3) . . ?
O40 Li7 Li8 109.6(4) . . ?
O46 Li7 Li8 57.6(3) . . ?
O12 Li7 Li8 136.1(5) . . ?
O32 Li7 Li8 79.4(4) . . ?
C223 Li7 Li8 56.0(3) . . ?
Li3 Li7 Li8 101.1(4) . . ?
O31 Li8 O30 117.4(7) . . ?
O31 Li8 O18 111.3(5) . . ?
O30 Li8 O18 89.2(4) . . ?
O31 Li8 O48 112.0(5) . . ?
O30 Li8 O48 102.1(5) . . ?
O18 Li8 O48 122.9(6) . . ?
O31 Li8 C901 101.8(4) . . ?
O30 Li8 C901 112.5(4) . . ?
O18 Li8 C901 23.7(2) . . ?
O48 Li8 C901 111.4(5) . . ?
O31 Li8 Li2 137.8(6) . . ?
O30 Li8 Li2 45.6(3) . . ?
O18 Li8 Li2 46.3(3) . . ?
O48 Li8 Li2 109.7(5) . . ?
C901 Li8 Li2 68.1(3) . . ?
O31 Li8 Li7 103.4(5) . . ?
O30 Li8 Li7 139.2(5) . . ?
O18 Li8 Li7 77.5(4) . . ?
O48 Li8 Li7 57.6(4) . . ?
C901 Li8 Li7 57.4(3) . . ?
Li2 Li8 Li7 104.0(4) . . ?
O27 Li9 O49 119.7(7) 4_546 . ?
O27 Li9 O41 133.5(6) 4_546 . ?
O49 Li9 O41 92.0(4) . . ?
O27 Li9 O201 104.9(7) 4_546 1_545 ?
O49 Li9 O201 109.7(6) . 1_545 ?
O41 Li9 O201 93.4(6) . 1_545 ?
O27 Li9 C195 22.2(4) 4_546 4_546 ?
O49 Li9 C195 122.1(5) . 4_546 ?
O41 Li9 C195 144.6(5) . 4_546 ?
O201 Li9 C195 84.1(5) 1_545 4_546 ?
O27 Li9 Li13 156.9(7) 4_546 . ?
O49 Li9 Li13 46.2(3) . . ?
O41 Li9 Li13 47.2(3) . . ?
O201 Li9 Li13 97.8(6) 1_545 . ?
C195 Li9 Li13 168.1(4) 4_546 . ?
O36 Li10 O15 121.9(5) . 1_565 ?
O36 Li10 O14 121.0(5) . 1_565 ?
O15 Li10 O14 91.5(5) 1_565 1_565 ?
O36 Li10 O6 103.2(5) . . ?
O15 Li10 O6 107.9(5) 1_565 . ?
O14 Li10 O6 110.9(5) 1_565 . ?
O36 Li10 Li11 141.1(5) . 1_565 ?
O15 Li10 Li11 46.2(3) 1_565 1_565 ?
O14 Li10 Li11 45.5(3) 1_565 1_565 ?
O6 Li10 Li11 115.7(5) . 1_565 ?
O36 Li10 C67 105.6(4) . 1_565 ?
O15 Li10 C67 113.1(4) 1_565 1_565 ?
O14 Li10 C67 21.6(2) 1_565 1_565 ?
O6 Li10 C67 103.4(4) . 1_565 ?
Li11 Li10 C67 67.0(3) 1_565 1_565 ?
O36 Li10 Li17 135.9(5) . 1_565 ?
O15 Li10 Li17 88.1(4) 1_565 1_565 ?
O14 Li10 Li17 85.8(4) 1_565 1_565 ?
O6 Li10 Li17 32.9(2) . 1_565 ?
Li11 Li10 Li17 82.9(4) 1_565 1_565 ?
C67 Li10 Li17 87.9(3) 1_565 1_565 ?
O39 Li11 O14 117.2(5) . . ?
O39 Li11 O38 101.5(4) . . ?
O14 Li11 O38 114.8(5) . . ?
O39 Li11 O15 112.5(5) . . ?
O14 Li11 O15 87.7(4) . . ?
O38 Li11 O15 124.1(5) . . ?
O39 Li11 Li10 128.0(5) . 1_545 ?
O14 Li11 Li10 44.8(3) . 1_545 ?
O38 Li11 Li10 130.4(5) . 1_545 ?
O15 Li11 Li10 43.0(3) . 1_545 ?
O39 Li11 C83 99.7(4) . . ?
O14 Li11 C83 111.2(4) . . ?
O38 Li11 C83 111.1(4) . . ?
O15 Li11 C83 23.5(2) . . ?
Li10 Li11 C83 66.5(3) 1_545 . ?
O39 Li11 Li1 134.7(5) . . ?
O14 Li11 Li1 96.1(4) . . ?
O38 Li11 Li1 33.7(3) . . ?
O15 Li11 Li1 97.8(4) . . ?
Li10 Li11 Li1 97.1(4) 1_545 . ?
C83 Li11 Li1 95.2(4) . . ?
O39 Li11 Li2 92.7(4) . 4_547 ?
O14 Li11 Li2 149.5(4) . 4_547 ?
O38 Li11 Li2 60.4(3) . 4_547 ?
O15 Li11 Li2 74.5(3) . 4_547 ?
Li10 Li11 Li2 112.4(4) 1_545 4_547 ?
C83 Li11 Li2 53.8(3) . 4_547 ?
Li1 Li11 Li2 63.0(3) . 4_547 ?
O201 Li12 C462 41.0(5) 1_545 1_545 ?
O201 Li12 O703 118.6(9) 1_545 . ?
C462 Li12 O703 136.1(9) 1_545 . ?
O201 Li12 O200 59.6(6) 1_545 1_545 ?
C462 Li12 O200 29.1(6) 1_545 1_545 ?
O703 Li12 O200 161.0(7) . 1_545 ?
O201 Li12 O101 95.7(6) 1_545 3_445 ?
C462 Li12 O101 106.5(8) 1_545 3_445 ?
O703 Li12 O101 115.1(6) . 3_445 ?
O200 Li12 O101 83.6(5) 1_545 3_445 ?
O201 Li12 C460 57.8(6) 1_545 1_545 ?
C462 Li12 C460 29.7(7) 1_545 1_545 ?
O703 Li12 C460 109.3(6) . 1_545 ?
O200 Li12 C460 52.6(4) 1_545 1_545 ?
O101 Li12 C460 135.4(5) 3_445 1_545 ?
O49 Li13 O42 122.2(6) . . ?
O49 Li13 O4 105.3(4) . 3_445 ?
O42 Li13 O4 104.7(5) . 3_445 ?
O49 Li13 O41 88.4(4) . . ?
O42 Li13 O41 114.1(5) . . ?
O4 Li13 O41 122.6(5) 3_445 . ?
O49 Li13 C104 113.4(4) . . ?
O42 Li13 C104 97.9(4) . . ?
O4 Li13 C104 113.3(4) 3_445 . ?
O41 Li13 C104 25.0(2) . . ?
O49 Li13 Li9 44.6(3) . . ?
O42 Li13 Li9 139.5(6) . . ?
O4 Li13 Li9 115.7(5) 3_445 . ?
O41 Li13 Li9 45.1(3) . . ?
C104 Li13 Li9 69.8(3) . . ?
O49 Li13 Li16 144.3(5) . . ?
O42 Li13 Li16 93.5(4) . . ?
O4 Li13 Li16 59.9(3) 3_445 . ?
O41 Li13 Li16 76.6(3) . . ?
C104 Li13 Li16 56.8(3) . . ?
Li9 Li13 Li16 109.1(4) . . ?
O47 Li14 O23 102.5(5) . . ?
O47 Li14 O21 118.8(5) . . ?
O23 Li14 O21 116.2(5) . . ?
O47 Li14 O1 115.2(5) . . ?
O23 Li14 O1 116.9(5) . . ?
O21 Li14 O1 87.9(4) . . ?
O47 Li14 Li6 131.9(5) . . ?
O23 Li14 Li6 125.5(5) . . ?
O21 Li14 Li6 44.6(3) . . ?
O1 Li14 Li6 43.4(3) . . ?
O47 Li14 Li5 135.9(5) . . ?
O23 Li14 Li5 33.4(3) . . ?
O21 Li14 Li5 92.0(4) . . ?
O1 Li14 Li5 95.2(4) . . ?
Li6 Li14 Li5 92.2(4) . . ?
O47 Li14 Li4 97.6(4) . . ?
O23 Li14 Li4 58.1(3) . . ?
O21 Li14 Li4 69.4(3) . . ?
O1 Li14 Li4 146.4(5) . . ?
Li6 Li14 Li4 108.8(3) . . ?
Li5 Li14 Li4 62.5(3) . . ?
C125 C126 C127 107.8(8) . . ?
C125 C126 C461 137.9(9) . . ?
C127 C126 C461 114.2(9) . . ?
C461 O801 O60A 113.8(17) . . ?
O801 C461 O800 111.6(18) . . ?
O801 C461 C126 127.2(18) . . ?
O800 C461 C126 121.2(7) . . ?
C129 C127 C126 124.2(11) . . ?
C129 C127 H127 117.9 . . ?
C126 C127 H127 117.9 . . ?
C128 C129 C127 127.5(10) . . ?
C128 C129 H129 116.2 . . ?
C127 C129 H129 116.2 . . ?
C125 N12 C128 113.7(8) . . ?
C129 C128 C130 136.0(9) . . ?
C129 C128 N12 113.0(8) . . ?
C130 C128 N12 111.0(7) . . ?
N12 C125 C126 133.7(8) . . ?
N12 C125 H125 113.2 . . ?
C126 C125 H125 113.2 . . ?
O19 Li17 O102 116.6(6) . . ?
O19 Li17 O6 117.2(5) . 1_545 ?
O102 Li17 O6 99.5(4) . 1_545 ?
O19 Li17 O10 86.9(4) . . ?
O102 Li17 O10 109.8(6) . . ?
O6 Li17 O10 128.0(6) 1_545 . ?
O19 Li17 Li1 45.1(3) . . ?
O102 Li17 Li1 133.0(6) . . ?
O6 Li17 Li1 127.5(5) 1_545 . ?
O10 Li17 Li1 43.8(3) . . ?
O19 Li17 C66 112.0(4) . . ?
O102 Li17 C66 97.4(4) . . ?
O6 Li17 C66 111.9(4) 1_545 . ?
O10 Li17 C66 25.1(2) . . ?
Li1 Li17 C66 68.2(3) . . ?
O19 Li17 Li15 104.1(11) . . ?
O102 Li17 Li15 22.1(9) . . ?
O6 Li17 Li15 121.5(8) 1_545 . ?
O10 Li17 Li15 91.8(14) . . ?
Li1 Li17 Li15 111.0(9) . . ?
C66 Li17 Li15 86.1(16) . . ?
O19 Li17 Li10 97.1(4) . 1_545 ?
O102 Li17 Li10 134.2(5) . 1_545 ?
O6 Li17 Li10 35.1(3) 1_545 1_545 ?
O10 Li17 Li10 101.7(4) . 1_545 ?
Li1 Li17 Li10 92.7(4) . 1_545 ?
C66 Li17 Li10 97.5(4) . 1_545 ?
Li15 Li17 Li10 155.4(8) . 1_545 ?
O19 Li17 Li18 152.3(5) . . ?
O102 Li17 Li18 90.1(4) . . ?
O6 Li17 Li18 60.9(3) 1_545 . ?
O10 Li17 Li18 76.7(3) . . ?
Li1 Li17 Li18 111.6(4) . . ?
C66 Li17 Li18 53.7(3) . . ?
Li15 Li17 Li18 98.6(13) . . ?
Li10 Li17 Li18 65.4(3) 1_545 . ?
O16 Li16 O3 122.3(6) . 3_445 ?
O16 Li16 O5 97.9(5) . 1_545 ?
O3 Li16 O5 89.2(4) 3_445 1_545 ?
O16 Li16 O703 107.4(8) . . ?
O3 Li16 O703 114.2(8) 3_445 . ?
O5 Li16 O703 125.4(8) 1_545 . ?
O16 Li16 Li18 105.2(5) . . ?
O3 Li16 Li18 45.4(3) 3_445 . ?
O5 Li16 Li18 47.1(3) 1_545 . ?
O703 Li16 Li18 147.4(9) . . ?
O16 Li16 C1 109.5(5) . 3_445 ?
O3 Li16 C1 25.3(2) 3_445 3_445 ?
O5 Li16 C1 113.5(4) 1_545 3_445 ?
O703 Li16 C1 102.4(7) . 3_445 ?
Li18 Li16 C1 67.3(3) . 3_445 ?
O16 Li16 Li13 58.6(3) . . ?
O3 Li16 Li13 77.6(3) 3_445 . ?
O5 Li16 Li13 136.8(5) 1_545 . ?
O703 Li16 Li13 97.3(7) . . ?
Li18 Li16 Li13 100.7(4) . . ?
C1 Li16 Li13 55.4(3) 3_445 . ?
O13 Li18 O9 109.8(5) . . ?
O13 Li18 O3 123.7(5) . 3_445 ?
O9 Li18 O3 102.5(5) . 3_445 ?
O13 Li18 O5 113.7(5) . 1_545 ?
O9 Li18 O5 117.1(5) . 1_545 ?
O3 Li18 O5 88.8(4) 3_445 1_545 ?
O13 Li18 Li16 145.7(5) . . ?
O9 Li18 Li16 104.5(6) . . ?
O3 Li18 Li16 45.9(3) 3_445 . ?
O5 Li18 Li16 46.2(3) 1_545 . ?
O13 Li18 Li17 101.0(4) . . ?
O9 Li18 Li17 57.0(3) . . ?
O3 Li18 Li17 135.3(5) 3_445 . ?
O5 Li18 Li17 71.7(3) 1_545 . ?
Li16 Li18 Li17 97.1(4) . . ?
O102 Li15 Li17 34.7(14) . . ?
Li16 O703 Li12 122.5(8) . . ?
C176 C401 C400 118.8(5) . . ?
C176 C401 C901 120.8(5) . 2_557 ?
C400 C401 C901 120.3(5) . 2_557 ?
C177 C400 C401 118.2(5) . . ?
C177 C400 H400 120.9 . . ?
C401 C400 H400 120.9 . . ?
O30 C900 O38 124.6(5) . 4_557 ?
O30 C900 C103 118.0(5) . 1_565 ?
O38 C900 C103 117.4(4) 4_557 1_565 ?
O30 C900 Li1 110.5(4) . 4_557 ?
O38 C900 Li1 37.7(4) 4_557 4_557 ?
C103 C900 Li1 118.1(4) 1_565 4_557 ?
O30 C900 Li2 35.3(3) . . ?
O38 C900 Li2 89.8(4) 4_557 . ?
C103 C900 Li2 152.2(4) 1_565 . ?
Li1 C900 Li2 79.3(3) 4_557 . ?
O37 C904 N900 132.6(16) . . ?
C800 N901 C801 111.7(13) . . ?
N901 C800 O42 141.9(14) . . ?
C802 C801 N901 121.4(13) . . ?
O60A O600 C135 65.5(7) . . ?
O600 O60A C135 65.5(7) . . ?
O600 O60A O801 157.2(14) . . ?
C135 O60A O801 133.0(12) . . ?
C462 O200 Li12 46.2(15) . 1_565 ?
O200 C462 O201 122(2) . . ?
O200 C462 C460 120.1(17) . . ?
O201 C462 C460 117.0(16) . . ?
O200 C462 Li12 105(2) . 1_565 ?
O201 C462 Li12 65.0(12) . 1_565 ?
C460 C462 Li12 107.6(15) . 1_565 ?
C462 O201 Li12 74.0(14) . 1_565 ?
C462 O201 Li9 151.8(16) . 1_565 ?
Li12 O201 Li9 133.3(8) 1_565 1_565 ?

_refine_diff_density_max         1.943
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.156


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.147 -0.002 7470 1572 ' '
2 0.500 0.647 0.781 7470 1572 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within the channels of the framework.
The total void volume is 14931 angstrom and the total electron count within the unit cell is 3144.
There is therefore 786 electrons per asymmetric unit (Z = 8, 3144/4 = 786).
The electron count attributed to approximately 14 DEF molecules within the asymmetric unit (786/56 = 14)
and approximately 1.4 DEF molecules per L1 ligand (14/10 = 1.4).
;

####################################################################### 
# 
# 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_LiMOF50
_database_code_depnum_ccdc_archive 'CCDC 2013043'
loop_
_audit_author_name
_audit_author_address
'Lyall Hanton'
;University of Otago
New Zealand
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_LiMOF50             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: The high WR2 value is a result of the high residual electron density peaks associated with the unaccounted for coordinated DEF molecules.
When the full DEF molecules were attempted to be modelled the refinement became unstable. We chose to keep the oxygen and nitrogen atoms assoicated with 
the DEF  molecules, but even then the thermal parameters were poor and shows the extent of disorder.
;
_vrf_PLAT097_LiMOF50             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.97 eA-3  
RESPONSE: The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within the channels of the framework. The high residual electron density peaks are assoicated with the unaccounted for coordinated DEF molecules.
When the full DEF molecules were attempted to be modelled the refinement became unstable.  
;
_vrf_PLAT213_LiMOF50             
;
PROBLEM: Atom N15             has ADP max/min Ratio .....        5.3 prolat
RESPONSE: When the full DEF molecules were attempted to be modelled the refinement became unstable. We chose to keep the oxygen and nitrogen atoms associated with 
the DEF  molecules, but even then the thermal parameters were poor and shows the extent of disorder.
;
_vrf_PLAT242_LiMOF50             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C800 Check 
RESPONSE: When the full DEF molecules were attempted to be modelled the refinement became unstable. We chose to keep the oxygen and nitrogen atoms associated with 
the DEF  molecules, but even then the thermal parameters were poor and shows the extent of disorder.

;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C191 H159 Li16 N18 O43'
_chemical_formula_weight         3505.39

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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   34.2150(3)
_cell_length_b                   32.1745(3)
_cell_length_c                   50.1707(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7860(10)
_cell_angle_gamma                90
_cell_volume                     55037.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    99.95(18)
_cell_measurement_reflns_used    104839
_cell_measurement_theta_min      3.7800
_cell_measurement_theta_max      72.5400

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.846
_exptl_crystal_F_000             14584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.95(18)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            500964
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         3.536
_diffrn_reflns_theta_max         72.923
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             54356
_reflns_number_gt                42969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
Multiple LiMOF50 data sets were collected, however, the quality of the data was again very poor.
The structure was refined in the centrosymmetric space group C2/c and the asymmetric unit 
consisted of eight deprotonated L1 ligands, 16 Li(I) cations, two coordinated DEF molecules and 
nsolvent molecules. Four pyridine rings, N13 (N13A), N3 (N3A), N2 (N2A) and N12 (N12A), were each 
disordered over two positions with site occupancies of 0.68 (0.32), 0.57 (0.43), 0.71 (0.29) 
and 0.85 (0.15), respectively. The PLATON SQUEEZE routine provided a slight decrease of the R1 
value from 21.7 to 20.0%. In a total void volume of 19692 Å3, 3108 electrons were SQUEEZE?d from 
the unit cell, equating to 388.5 electrons per asymmetric unit (total electron 
count/Z = 3108/8 = 388.5). The SQUEEZE?d electron density was attributed to approximately 
seven DEF molecules (388.5/56 = 6.94); equivalent to approximately 1 DEF molecule per 
ligand (6.94/8 = 0.87), still consistent with the values obtained for both LiMOF12 and LiMOF30.
Post SQUEEZE, four coordinated DEF molecules were identified, however, only two of the four were 
able to be satisfactorily modelled. Numerous attempts were made to model the additional DEF
molecules, including DFIX, ISOR commands and remaining isotropic, however, each time the refinement 
became unstable. The decision was made to keep the oxygen and/or nitrogen atoms associated with the 
additional coordinated DEF molecules, but even then the thermal parameters were poor which showcases 
the extent of the disorder. Furthermore, the final structure was left with a few high residual 
electron density peaks associated with the remaining parts of the partially accounted for 
coordinated DEF molecules. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         54356
_refine_ls_number_parameters     2570
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2112
_refine_ls_R_factor_gt           0.1989
_refine_ls_wR_factor_ref         0.5561
_refine_ls_wR_factor_gt          0.5198
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_restrained_S_all      1.422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68446(9) 0.75700(12) 0.31471(6) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.64497(8) 0.77779(10) 0.31266(6) 0.0236(6) Uani 1 1 d . . . . .
C3 C 0.63405(9) 0.80439(11) 0.29146(7) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.650804 0.808483 0.278024 0.039 Uiso 1 1 calc R U . . .
C4 C 0.59849(8) 0.82468(10) 0.29033(6) 0.0263(6) Uani 1 1 d . . . . .
H4 H 0.591137 0.842443 0.276174 0.032 Uiso 1 1 calc R U . . .
C5 C 0.57397(7) 0.81843(8) 0.31032(5) 0.0140(5) Uani 1 1 d . . . . .
C6 C 0.61876(9) 0.77171(10) 0.33191(6) 0.0264(6) Uani 1 1 d . . . . .
H6 H 0.625412 0.753661 0.346047 0.032 Uiso 1 1 calc R U . . .
C7 C 0.53636(6) 0.84315(7) 0.31058(4) 0.0065(4) Uani 1 1 d . . . . .
C8 C 0.54221(6) 0.87550(7) 0.33351(4) 0.0079(4) Uani 1 1 d . . . . .
H8A H 0.548862 0.861235 0.350314 0.009 Uiso 1 1 calc R U . . .
H8B H 0.563797 0.893816 0.330196 0.009 Uiso 1 1 calc R U . . .
C9 C 0.50127(6) 0.81484(7) 0.31619(5) 0.0090(4) Uani 1 1 d . . . . .
H9A H 0.497137 0.794406 0.302016 0.011 Uiso 1 1 calc R U . . .
H9B H 0.507247 0.800113 0.332899 0.011 Uiso 1 1 calc R U . . .
C10 C 0.52601(7) 0.86698(7) 0.28451(5) 0.0096(4) Uani 1 1 d . . . . .
H10A H 0.522024 0.847467 0.269793 0.011 Uiso 1 1 calc R U . . .
H10B H 0.547579 0.885151 0.280938 0.011 Uiso 1 1 calc R U . . .
C11 C 0.48876(6) 0.89283(7) 0.28640(5) 0.0091(5) Uani 1 1 d . . . . .
H11 H 0.482667 0.907669 0.269505 0.011 Uiso 1 1 calc R U . . .
C12 C 0.45451(6) 0.86410(7) 0.29153(4) 0.0082(4) Uani 1 1 d . . . . .
H12A H 0.430781 0.880370 0.292396 0.010 Uiso 1 1 calc R U . . .
H12B H 0.450228 0.844415 0.276935 0.010 Uiso 1 1 calc R U . . .
C13 C 0.49516(7) 0.92458(7) 0.30929(5) 0.0119(5) Uani 1 1 d . . . . .
H13A H 0.516504 0.943170 0.305892 0.014 Uiso 1 1 calc R U . . .
H13B H 0.471628 0.941076 0.310442 0.014 Uiso 1 1 calc R U . . .
C14 C 0.50495(7) 0.90125(7) 0.33560(5) 0.0097(5) Uani 1 1 d . . . . .
H14 H 0.509148 0.921220 0.350308 0.012 Uiso 1 1 calc R U . . .
C15 C 0.47089(7) 0.87238(7) 0.34079(4) 0.0079(4) Uani 1 1 d . . . . .
H15A H 0.447366 0.888721 0.342350 0.010 Uiso 1 1 calc R U . . .
H15B H 0.476877 0.857730 0.357528 0.010 Uiso 1 1 calc R U . . .
C16 C 0.46352(6) 0.84065(7) 0.31785(4) 0.0070(4) Uani 1 1 d . . . . .
C22 C 0.33341(9) 0.73508(9) 0.33992(6) 0.0250(6) Uani 1 1 d . . . . .
C23 C 0.66574(9) 0.73104(11) 0.42113(7) 0.0347(7) Uani 1 1 d . . . . .
C29 C 0.53541(6) 0.84038(7) 0.43455(5) 0.0106(5) Uani 1 1 d . . . . .
C30 C 0.54369(6) 0.86966(8) 0.45872(5) 0.0102(5) Uani 1 1 d . . . . .
H30A H 0.549173 0.853326 0.474843 0.012 Uiso 1 1 calc R U . . .
H30B H 0.566588 0.886507 0.456162 0.012 Uiso 1 1 calc R U . . .
C31 C 0.52667(7) 0.86732(8) 0.40942(5) 0.0107(5) Uani 1 1 d . . . . .
H31A H 0.549636 0.883749 0.406344 0.013 Uiso 1 1 calc R U . . .
H31B H 0.520902 0.849480 0.394005 0.013 Uiso 1 1 calc R U . . .
C32 C 0.49822(6) 0.81442(8) 0.43879(5) 0.0118(5) Uani 1 1 d . . . . .
H32A H 0.492569 0.796113 0.423593 0.014 Uiso 1 1 calc R U . . .
H32B H 0.503100 0.797295 0.454632 0.014 Uiso 1 1 calc R U . . .
C33 C 0.49188(6) 0.89625(7) 0.41249(4) 0.0084(5) Uani 1 1 d . . . . .
H33 H 0.487062 0.913189 0.396313 0.010 Uiso 1 1 calc R U . . .
C34 C 0.50068(5) 0.92465(8) 0.43671(4) 0.0108(5) Uani 1 1 d . . . . .
H34A H 0.478598 0.942993 0.438634 0.013 Uiso 1 1 calc R U . . .
H34B H 0.523517 0.941605 0.434174 0.013 Uiso 1 1 calc R U . . .
C35 C 0.50832(6) 0.89800(7) 0.46190(4) 0.0089(5) Uani 1 1 d . . . . .
H35 H 0.513918 0.916113 0.477458 0.011 Uiso 1 1 calc R U . . .
C36 C 0.47229(7) 0.87147(8) 0.46594(5) 0.0109(5) Uani 1 1 d . . . . .
H36A H 0.450082 0.889459 0.468268 0.013 Uiso 1 1 calc R U . . .
H36B H 0.477185 0.854962 0.482054 0.013 Uiso 1 1 calc R U . . .
C37 C 0.45530(6) 0.87003(7) 0.41660(5) 0.0094(5) Uani 1 1 d . . . . .
H37A H 0.449215 0.852450 0.401103 0.011 Uiso 1 1 calc R U . . .
H37B H 0.433080 0.888229 0.418441 0.011 Uiso 1 1 calc R U . . .
C38 C 0.46240(6) 0.84259(7) 0.44202(5) 0.0092(5) Uani 1 1 d . . . . .
C39 C 0.42547(7) 0.81728(8) 0.44506(5) 0.0166(5) Uani 1 1 d . . . . .
C40 C 0.40236(9) 0.82496(11) 0.46655(6) 0.0303(7) Uani 1 1 d . . . . .
H40 H 0.410501 0.843839 0.479915 0.036 Uiso 1 1 calc R U . . .
C41 C 0.36718(10) 0.80368(13) 0.46726(7) 0.0385(8) Uani 1 1 d . . . . .
H41 H 0.351452 0.807885 0.481268 0.046 Uiso 1 1 calc R U . . .
C42 C 0.35564(9) 0.77584(11) 0.44668(6) 0.0302(7) Uani 1 1 d . . . . .
C43 C 0.38034(10) 0.77034(10) 0.42658(6) 0.0264(6) Uani 1 1 d . . . . .
H43 H 0.373029 0.751609 0.412949 0.032 Uiso 1 1 calc R U . . .
C44 C 0.31649(9) 0.75405(11) 0.44654(6) 0.0314(7) Uani 1 1 d . . . . .
C45 C 0.72381(12) 0.81216(12) 0.40045(9) 0.0471(9) Uani 1 1 d . . . . .
C46 C 0.69874(10) 0.85111(9) 0.39772(7) 0.0329(7) Uani 1 1 d . . . . .
C47 C 0.66816(12) 0.85271(12) 0.37853(9) 0.0498(10) Uani 1 1 d . . . . .
H47 H 0.662649 0.830020 0.367360 0.060 Uiso 1 1 calc R U . . .
C48 C 0.64526(10) 0.88826(10) 0.37570(8) 0.0409(8) Uani 1 1 d . . . . .
H48 H 0.624132 0.889317 0.362792 0.049 Uiso 1 1 calc R U . . .
C49 C 0.65385(7) 0.92181(8) 0.39195(6) 0.0210(5) Uani 1 1 d . . . . .
C50 C 0.70566(10) 0.88636(11) 0.41368(7) 0.0383(8) Uani 1 1 d . . . . .
H50 H 0.726300 0.885727 0.426967 0.046 Uiso 1 1 calc R U . . .
C51 C 0.62937(6) 0.96124(7) 0.38938(5) 0.0117(5) Uani 1 1 d . . . . .
C52 C 0.59612(7) 0.95865(7) 0.36664(5) 0.0113(5) Uani 1 1 d . U . . .
H52A H 0.607287 0.955054 0.349646 0.014 Uiso 1 1 calc R U . . .
H52B H 0.579632 0.934797 0.369481 0.014 Uiso 1 1 calc R U . . .
C53 C 0.65503(7) 0.99936(6) 0.38431(5) 0.0091(5) Uani 1 1 d . . . . .
H53A H 0.666405 0.996070 0.367357 0.011 Uiso 1 1 calc R U . . .
H53B H 0.676293 1.001261 0.398304 0.011 Uiso 1 1 calc R U . . .
C54 C 0.61106(7) 0.96710(7) 0.41604(5) 0.0145(5) Uani 1 1 d . . . . .
H54A H 0.595081 0.943115 0.419524 0.017 Uiso 1 1 calc R U . . .
H54B H 0.631636 0.969436 0.430476 0.017 Uiso 1 1 calc R U . . .
C55 C 0.58575(7) 1.00630(7) 0.41494(5) 0.0105(5) Uani 1 1 d . . . . .
H55 H 0.574059 1.009511 0.431997 0.013 Uiso 1 1 calc R U . . .
C56 C 0.55295(7) 1.00319(7) 0.39233(5) 0.0091(5) Uani 1 1 d . . . . .
H56A H 0.536393 0.979427 0.395261 0.011 Uiso 1 1 calc R U . . .
H56B H 0.536853 1.028027 0.391949 0.011 Uiso 1 1 calc R U . . .
C57 C 0.57129(6) 0.99840(6) 0.36588(4) 0.0060(4) Uani 1 1 d . . . . .
H57 H 0.550501 0.996505 0.351266 0.007 Uiso 1 1 calc R U . . .
C58 C 0.59718(7) 1.03588(7) 0.36137(5) 0.0091(4) Uani 1 1 d . . . . .
H58A H 0.581377 1.060943 0.360813 0.011 Uiso 1 1 calc R U . . .
H58B H 0.608256 1.033081 0.344284 0.011 Uiso 1 1 calc R U . . .
C59 C 0.61211(7) 1.04385(7) 0.41066(5) 0.0092(4) Uani 1 1 d . . . . .
H59A H 0.632686 1.045481 0.425143 0.011 Uiso 1 1 calc R U . . .
H59B H 0.596750 1.069185 0.410719 0.011 Uiso 1 1 calc R U . . .
C60 C 0.63049(6) 1.03966(6) 0.38377(4) 0.0058(4) Uani 1 1 d . . . . .
C61 C 0.65686(7) 1.07673(7) 0.37947(5) 0.0129(5) Uani 1 1 d . . . . .
C62 C 0.65378(9) 1.09955(9) 0.35611(6) 0.0238(6) Uani 1 1 d . . . . .
H62 H 0.635091 1.092347 0.342365 0.029 Uiso 1 1 calc R U . . .
C63 C 0.67828(9) 1.13307(10) 0.35298(7) 0.0296(7) Uani 1 1 d . . . . .
H63 H 0.676810 1.147860 0.337007 0.036 Uiso 1 1 calc R U . . .
C64 C 0.70520(8) 1.14436(9) 0.37412(6) 0.0223(6) Uani 1 1 d . . . . .
C65 C 0.70810(10) 1.11896(10) 0.39637(6) 0.0268(6) Uani 1 1 d . . . . .
H65 H 0.727230 1.125011 0.410089 0.032 Uiso 1 1 calc R U . . .
C66 C 0.73192(9) 1.18089(9) 0.37182(6) 0.0233(6) Uani 1 1 d . . . . .
C67 C 0.72826(9) 0.81423(9) 0.50400(6) 0.0243(6) Uani 1 1 d . . . . .
C73 C 0.62979(6) 0.95903(7) 0.51123(5) 0.0098(5) Uani 1 1 d . . . . .
C74 C 0.59439(7) 0.95906(8) 0.49010(5) 0.0128(5) Uani 1 1 d . . . . .
H74A H 0.603574 0.956534 0.472396 0.015 Uiso 1 1 calc R U . . .
H74B H 0.577762 0.935342 0.492995 0.015 Uiso 1 1 calc R U . . .
C75 C 0.65553(7) 0.99655(7) 0.50641(5) 0.0134(5) Uani 1 1 d . . . . .
H75A H 0.665298 0.994321 0.488866 0.016 Uiso 1 1 calc R U . . .
H75B H 0.677893 0.996845 0.519633 0.016 Uiso 1 1 calc R U . . .
C76 C 0.61405(7) 0.96305(7) 0.53908(5) 0.0135(5) Uani 1 1 d . . . . .
H76A H 0.597618 0.939321 0.542326 0.016 Uiso 1 1 calc R U . . .
H76B H 0.635807 0.963424 0.552770 0.016 Uiso 1 1 calc R U . . .
C77 C 0.59016(7) 1.00324(7) 0.54050(5) 0.0135(5) Uani 1 1 d . . . . .
H77 H 0.580362 1.005472 0.558252 0.016 Uiso 1 1 calc R U . . .
C78 C 0.55531(7) 1.00251(7) 0.51927(5) 0.0098(5) Uani 1 1 d . . . . .
H78A H 0.538476 0.979024 0.522320 0.012 Uiso 1 1 calc R U . . .
H78B H 0.540035 1.027763 0.520343 0.012 Uiso 1 1 calc R U . . .
C79 C 0.57065(6) 0.99903(6) 0.49171(5) 0.0073(5) Uani 1 1 d . . . . .
H79 H 0.548551 0.998657 0.477973 0.009 Uiso 1 1 calc R U . . .
C80 C 0.59694(7) 1.03630(7) 0.48722(5) 0.0139(5) Uani 1 1 d . . . . .
H80A H 0.581935 1.061734 0.488335 0.017 Uiso 1 1 calc R U . . .
H80B H 0.606051 1.034719 0.469449 0.017 Uiso 1 1 calc R U . . .
C81 C 0.61701(7) 1.04047(7) 0.53608(5) 0.0166(5) Uani 1 1 d . . . . .
H81A H 0.638877 1.040634 0.549695 0.020 Uiso 1 1 calc R U . . .
H81B H 0.602507 1.066166 0.537507 0.020 Uiso 1 1 calc R U . . .
C82 C 0.63242(7) 1.03736(7) 0.50816(5) 0.0152(5) Uani 1 1 d . . . . .
C83 C 0.65986(8) 1.07281(8) 0.50154(6) 0.0240(6) Uani 1 1 d . . . . .
C84 C 0.6845(2) 1.0891(2) 0.52063(12) 0.118(3) Uani 1 1 d . . . . .
H84 H 0.684713 1.079396 0.538100 0.142 Uiso 1 1 calc R U . . .
C85 C 0.7098(2) 1.1204(2) 0.51447(10) 0.114(3) Uani 1 1 d . . . . .
H85 H 0.725700 1.132874 0.528143 0.137 Uiso 1 1 calc R U . . .
C86 C 0.71200(10) 1.13312(11) 0.48928(7) 0.0360(7) Uani 1 1 d . . . . .
C87 C 0.6865(2) 1.1147(3) 0.47167(9) 0.133(4) Uani 1 1 d . . . . .
H87 H 0.686185 1.122968 0.453896 0.160 Uiso 1 1 calc R U . . .
C88 C 0.74144(11) 1.16449(13) 0.48169(7) 0.0457(9) Uani 1 1 d . . . . .
C89 C 0.77630(11) 0.68920(10) 0.23145(7) 0.0324(7) Uani 1 1 d . . . . .
C90 C 0.80046(9) 0.65004(8) 0.23275(7) 0.0251(6) Uani 1 1 d . . . . .
C91 C 0.83074(13) 0.64575(13) 0.25218(10) 0.0514(11) Uani 1 1 d . . . . .
H91 H 0.835979 0.666963 0.264559 0.062 Uiso 1 1 calc R U . . .
C92 C 0.85363(11) 0.61028(11) 0.25362(8) 0.0407(9) Uani 1 1 d . . . . .
H92 H 0.874824 0.607995 0.266406 0.049 Uiso 1 1 calc R U . . .
C93 C 0.84461(7) 0.57846(7) 0.23590(5) 0.0134(5) Uani 1 1 d . . . . .
C94 C 0.79296(9) 0.61661(10) 0.21523(7) 0.0292(7) Uani 1 1 d . . . . .
H94 H 0.772489 0.618607 0.201886 0.035 Uiso 1 1 calc R U . . .
C95 C 0.86931(6) 0.53904(6) 0.23702(4) 0.0058(4) Uani 1 1 d . . . . .
C96 C 0.90381(6) 0.54169(6) 0.25874(4) 0.0058(4) Uani 1 1 d . . . . .
H96A H 0.920233 0.565305 0.255223 0.007 Uiso 1 1 calc R U . . .
H96B H 0.893822 0.545722 0.276093 0.007 Uiso 1 1 calc R U . . .
C97 C 0.84354(6) 0.50140(6) 0.24321(4) 0.0049(4) Uani 1 1 d . . . . .
H97A H 0.821544 0.499468 0.229759 0.006 Uiso 1 1 calc R U . . .
H97B H 0.833218 0.505349 0.260458 0.006 Uiso 1 1 calc R U . . .
C98 C 0.88583(6) 0.53187(7) 0.20964(5) 0.0090(4) Uani 1 1 d . . . . .
H98A H 0.864368 0.529636 0.195805 0.011 Uiso 1 1 calc R U . . .
H98B H 0.901964 0.555360 0.205394 0.011 Uiso 1 1 calc R U . . .
C99 C 0.91049(7) 0.49187(7) 0.21037(4) 0.0088(4) Uani 1 1 d . . . . .
H99 H 0.920908 0.487833 0.192939 0.011 Uiso 1 1 calc R U . . .
C100 C 0.94464(6) 0.49538(7) 0.23201(5) 0.0089(4) Uani 1 1 d . . . . .
H10C H 0.960367 0.470278 0.232351 0.011 Uiso 1 1 calc R U . . .
H10D H 0.961238 0.518694 0.228155 0.011 Uiso 1 1 calc R U . . .
C101 C 0.92821(6) 0.50168(6) 0.25903(4) 0.0041(4) Uani 1 1 d . U . . .
H101 H 0.949919 0.503670 0.273006 0.005 Uiso 1 1 calc R U . . .
C102 C 0.90230(6) 0.46476(6) 0.26488(4) 0.0050(4) Uani 1 1 d . . . . .
H10E H 0.892537 0.468281 0.282343 0.006 Uiso 1 1 calc R U . . .
H10F H 0.917767 0.439464 0.265251 0.006 Uiso 1 1 calc R U . . .
C103 C 0.88408(7) 0.45508(7) 0.21610(5) 0.0101(5) Uani 1 1 d . . . . .
H10G H 0.899054 0.429487 0.216056 0.012 Uiso 1 1 calc R U . . .
H10H H 0.862680 0.453169 0.202208 0.012 Uiso 1 1 calc R U . . .
C104 C 0.86743(6) 0.46071(6) 0.24355(4) 0.0051(4) Uani 1 1 d . . . . .
C105 C 0.84128(7) 0.42402(7) 0.24918(5) 0.0100(4) Uani 1 1 d . . . . .
C106 C 0.84645(8) 0.40120(8) 0.27244(6) 0.0235(6) Uani 1 1 d . . . . .
H106 H 0.866246 0.408360 0.285461 0.028 Uiso 1 1 calc R U . . .
C107 C 0.82228(9) 0.36759(9) 0.27654(6) 0.0251(6) Uani 1 1 d . . . . .
H107 H 0.825339 0.352444 0.292368 0.030 Uiso 1 1 calc R U . . .
C108 C 0.79345(8) 0.35699(8) 0.25660(5) 0.0169(5) Uani 1 1 d . . . . .
C109 C 0.78895(9) 0.38199(9) 0.23423(6) 0.0234(6) Uani 1 1 d . . . . .
H109 H 0.768948 0.375816 0.221127 0.028 Uiso 1 1 calc R U . . .
C110 C 0.76744(8) 0.32027(8) 0.25987(6) 0.0202(6) Uani 1 1 d . . . . .
C111 C 0.76741(9) 0.68032(9) 0.38921(6) 0.0247(6) Uani 1 1 d . . . . .
C112 C 0.79296(8) 0.64375(9) 0.38400(6) 0.0216(6) Uani 1 1 d . . . . .
C113 C 0.78501(10) 0.61850(10) 0.36219(6) 0.0306(7) Uani 1 1 d . . . . .
H113 H 0.763300 0.624020 0.350305 0.037 Uiso 1 1 calc R U . . .
C114 C 0.80837(9) 0.58558(9) 0.35769(6) 0.0272(6) Uani 1 1 d . . . . .
H114 H 0.802183 0.568531 0.342977 0.033 Uiso 1 1 calc R U . . .
C115 C 0.84040(7) 0.57731(7) 0.37430(5) 0.0130(5) Uani 1 1 d . . . . .
C116 C 0.82609(11) 0.63509(11) 0.40093(8) 0.0408(9) Uani 1 1 d . . . . .
H116 H 0.832183 0.651727 0.415859 0.049 Uiso 1 1 calc R U . . .
C117 C 0.86658(6) 0.54057(6) 0.36857(5) 0.0069(4) Uani 1 1 d . . . . .
C118 C 0.88134(6) 0.54451(7) 0.34044(5) 0.0105(4) Uani 1 1 d . . . . .
H11A H 0.859166 0.545324 0.327078 0.013 Uiso 1 1 calc R U . . .
H11B H 0.896001 0.570148 0.339227 0.013 Uiso 1 1 calc R U . . .
C119 C 0.84309(6) 0.49948(6) 0.37002(5) 0.0077(4) Uani 1 1 d . . . . .
H11C H 0.833826 0.496663 0.387685 0.009 Uiso 1 1 calc R U . . .
H11D H 0.820387 0.500377 0.357090 0.009 Uiso 1 1 calc R U . . .
C120 C 0.90245(6) 0.53811(6) 0.38912(4) 0.0070(4) Uani 1 1 d . . . . .
H12C H 0.917752 0.563391 0.388328 0.008 Uiso 1 1 calc R U . . .
H12D H 0.893712 0.535866 0.406968 0.008 Uiso 1 1 calc R U . . .
C121 C 0.92821(6) 0.50065(6) 0.38369(4) 0.0055(4) Uani 1 1 d . . . . .
H121 H 0.950639 0.499605 0.397163 0.007 Uiso 1 1 calc R U . . .
C122 C 0.94290(6) 0.50536(7) 0.35599(5) 0.0081(4) Uani 1 1 d . . . . .
H12E H 0.959428 0.481919 0.352273 0.010 Uiso 1 1 calc R U . . .
H12F H 0.958362 0.530543 0.355259 0.010 Uiso 1 1 calc R U . . .
C123 C 0.90767(6) 0.50737(7) 0.33510(5) 0.0092(4) Uani 1 1 d . . . . .
H123 H 0.917084 0.510239 0.317275 0.011 Uiso 1 1 calc R U . . .
C124 C 0.88329(7) 0.46725(7) 0.33609(5) 0.0111(5) Uani 1 1 d . . . . .
H12G H 0.899225 0.443565 0.331918 0.013 Uiso 1 1 calc R U . . .
H12H H 0.861023 0.468637 0.322823 0.013 Uiso 1 1 calc R U . . .
C125 C 0.90432(6) 0.46073(7) 0.38496(5) 0.0084(4) Uani 1 1 d . . . . .
H12I H 0.895498 0.457622 0.402731 0.010 Uiso 1 1 calc R U . . .
H12J H 0.920723 0.437047 0.381548 0.010 Uiso 1 1 calc R U . . .
C126 C 0.86865(6) 0.46164(7) 0.36422(5) 0.0077(4) Uani 1 1 d . . . . .
C132 C 0.77373(9) 0.31299(9) 0.36438(7) 0.0272(6) Uani 1 1 d . . . . .
C133 C 0.83476(9) 0.76918(10) 0.20843(7) 0.0282(7) Uani 1 1 d . . . . .
C139 C 0.96492(6) 0.66076(7) 0.19127(5) 0.0088(5) Uani 1 1 d . . . . .
C140 C 1.00261(6) 0.68625(7) 0.18829(5) 0.0097(5) Uani 1 1 d . . . . .
H14A H 0.998254 0.705110 0.173250 0.012 Uiso 1 1 calc R U . . .
H14B H 1.008646 0.702755 0.204282 0.012 Uiso 1 1 calc R U . . .
C141 C 0.97268(7) 0.63110(8) 0.21532(5) 0.0109(5) Uani 1 1 d . . . . .
H14C H 0.978539 0.647257 0.231478 0.013 Uiso 1 1 calc R U . . .
H14D H 0.949278 0.614854 0.217507 0.013 Uiso 1 1 calc R U . . .
C142 C 0.95592(7) 0.63431(8) 0.16588(5) 0.0106(5) Uani 1 1 d . . . . .
H14E H 0.932338 0.618093 0.167514 0.013 Uiso 1 1 calc R U . . .
H14F H 0.951432 0.652349 0.150436 0.013 Uiso 1 1 calc R U . . .
C143 C 0.99736(7) 0.57601(7) 0.18608(5) 0.0137(5) Uani 1 1 d . . . . .
H14G H 0.974085 0.559393 0.187927 0.016 Uiso 1 1 calc R U . . .
H14H H 1.018980 0.557363 0.183443 0.016 Uiso 1 1 calc R U . . .
C144 C 1.00680(7) 0.60195(7) 0.21135(5) 0.0110(5) Uani 1 1 d . . . . .
H144 H 1.011147 0.583524 0.226863 0.013 Uiso 1 1 calc R U . . .
C145 C 1.02748(7) 0.63093(7) 0.15882(5) 0.0097(5) Uani 1 1 d . . . . .
H14I H 1.023206 0.648830 0.143298 0.012 Uiso 1 1 calc R U . . .
H14J H 1.049210 0.612533 0.155985 0.012 Uiso 1 1 calc R U . . .
C146 C 0.99049(6) 0.60513(7) 0.16200(4) 0.0101(5) Uani 1 1 d . . . . .
H146 H 0.984466 0.588508 0.145808 0.012 Uiso 1 1 calc R U . . .
C147 C 1.04406(7) 0.62776(7) 0.20819(5) 0.0100(5) Uani 1 1 d . . . . .
H14K H 1.065848 0.609270 0.205689 0.012 Uiso 1 1 calc R U . . .
H14L H 1.050518 0.643829 0.224312 0.012 Uiso 1 1 calc R U . . .
C148 C 1.03774(6) 0.65752(7) 0.18383(4) 0.0066(4) Uani 1 1 d . . . . .
C149 C 1.07539(7) 0.68231(8) 0.18208(5) 0.0127(5) Uani 1 1 d . . . . .
C150 C 1.09945(8) 0.67561(9) 0.16175(6) 0.0225(6) Uani 1 1 d . . . . .
H150 H 1.092144 0.656928 0.148094 0.027 Uiso 1 1 calc R U . . .
C151 C 1.13461(9) 0.69701(10) 0.16190(6) 0.0281(7) Uani 1 1 d . . . . .
H151 H 1.150984 0.693077 0.148218 0.034 Uiso 1 1 calc R U . . .
C152 C 1.14523(8) 0.72449(9) 0.18275(6) 0.0204(6) Uani 1 1 d . . . . .
C153 C 1.11902(9) 0.73038(9) 0.20214(6) 0.0220(6) Uani 1 1 d . . . . .
H153 H 1.125373 0.749375 0.215796 0.026 Uiso 1 1 calc R U . . .
C154 C 1.18414(9) 0.74663(11) 0.18433(6) 0.0262(6) Uani 1 1 d . . . . .
C155 C 0.83144(9) 0.76015(10) 0.47053(6) 0.0308(6) Uani 1 1 d . . . . .
C156 C 0.86687(8) 0.73618(9) 0.46322(6) 0.0271(6) Uani 1 1 d . . . . .
C157 C 0.87243(18) 0.7263(2) 0.43828(9) 0.093(3) Uani 1 1 d . . . . .
H157 H 0.854802 0.736000 0.424562 0.111 Uiso 1 1 calc R U . . .
C158 C 0.90364(17) 0.7022(2) 0.43198(9) 0.094(3) Uani 1 1 d . . . . .
H158 H 0.905963 0.694791 0.414260 0.113 Uiso 1 1 calc R U . . .
C159 C 0.92978(7) 0.68953(8) 0.45039(6) 0.0198(5) Uani 1 1 d . . . . .
C160 C 0.8953(2) 0.7245(3) 0.48139(10) 0.134(4) Uani 1 1 d . . . . .
H160 H 0.894450 0.733479 0.498940 0.161 Uiso 1 1 calc R U . . .
C161 C 0.96382(6) 0.66148(7) 0.44375(5) 0.0105(5) Uani 1 1 d . . . . .
C162 C 0.95423(7) 0.63780(8) 0.41750(5) 0.0136(5) Uani 1 1 d . . . . .
H16A H 0.930809 0.621162 0.418769 0.016 Uiso 1 1 calc R U . . .
H16B H 0.949186 0.657380 0.402920 0.016 Uiso 1 1 calc R U . . .
C163 C 1.00142(6) 0.68747(8) 0.44186(6) 0.0147(5) Uani 1 1 d . . . . .
H16C H 0.996937 0.708085 0.427830 0.018 Uiso 1 1 calc R U . . .
H16D H 1.007694 0.701989 0.458615 0.018 Uiso 1 1 calc R U . . .
C164 C 0.97193(7) 0.62985(7) 0.46648(4) 0.0104(5) Uani 1 1 d . . . . .
H16E H 0.978279 0.644473 0.483192 0.012 Uiso 1 1 calc R U . . .
H16F H 0.948573 0.613357 0.468319 0.012 Uiso 1 1 calc R U . . .
C165 C 1.00604(7) 0.60114(8) 0.46079(5) 0.0131(5) Uani 1 1 d . . . . .
H165 H 1.010658 0.581151 0.475449 0.016 Uiso 1 1 calc R U . . .
C166 C 0.99608(7) 0.57778(8) 0.43460(5) 0.0147(5) Uani 1 1 d . . . . .
H16G H 0.972883 0.560837 0.435978 0.018 Uiso 1 1 calc R U . . .
H16H H 1.017623 0.559639 0.430935 0.018 Uiso 1 1 calc R U . . .
C167 C 0.98864(6) 0.60957(8) 0.41186(4) 0.0115(5) Uani 1 1 d . . . . .
H167 H 0.982241 0.594750 0.394994 0.014 Uiso 1 1 calc R U . . .
C168 C 1.02552(7) 0.63595(7) 0.40949(5) 0.0104(5) Uani 1 1 d . . . . .
H16I H 1.020921 0.655600 0.394906 0.012 Uiso 1 1 calc R U . . .
H16J H 1.047191 0.618131 0.405591 0.012 Uiso 1 1 calc R U . . .
C169 C 1.04277(7) 0.62699(8) 0.45852(5) 0.0135(5) Uani 1 1 d . . . . .
H16K H 1.064364 0.608909 0.454850 0.016 Uiso 1 1 calc R U . . .
H16L H 1.049704 0.641056 0.475352 0.016 Uiso 1 1 calc R U . . .
C170 C 1.03611(6) 0.65962(7) 0.43581(5) 0.0106(5) Uani 1 1 d . . . . .
C171 C 1.07406(7) 0.68422(8) 0.43595(6) 0.0219(6) Uani 1 1 d . . . . .
C172 C 1.09894(9) 0.68013(11) 0.41628(7) 0.0340(7) Uani 1 1 d . . . . .
H172 H 1.091611 0.664501 0.401085 0.041 Uiso 1 1 calc R U . . .
C173 C 1.13514(10) 0.69938(12) 0.41908(7) 0.0384(7) Uani 1 1 d . . . . .
H173 H 1.152495 0.696352 0.405900 0.046 Uiso 1 1 calc R U . . .
C174 C 1.14551(9) 0.72311(10) 0.44148(6) 0.0287(6) Uani 1 1 d . . . . .
C175 C 1.11854(9) 0.72751(10) 0.46038(6) 0.0324(7) Uani 1 1 d . . . . .
H175 H 1.124723 0.744493 0.475133 0.039 Uiso 1 1 calc R U . . .
C176 C 1.18574(9) 0.74247(11) 0.44535(7) 0.0337(7) Uani 1 1 d . . . . .
C177 C 0.72791(17) 0.34788(17) 0.15591(10) 0.0658(13) Uani 1 1 d . . . . .
C178 C 0.7330(2) 0.4211(2) 0.16227(14) 0.0877(18) Uani 1 1 d . . . . .
C179 C 0.7772(2) 0.4326(2) 0.16149(14) 0.093(2) Uani 1 1 d . . . . .
C180 C 0.7041(2) 0.3908(3) 0.11777(13) 0.099(2) Uani 1 1 d . . . . .
C181 C 0.6644(3) 0.4078(4) 0.1156(2) 0.158(5) Uani 1 1 d . . . . .
C182 C 0.72626(19) 0.6545(2) 0.28461(12) 0.0791(16) Uani 1 1 d . . . . .
C183 C 0.7321(2) 0.5816(2) 0.28998(15) 0.0923(19) Uani 1 1 d . . . . .
C184 C 0.7735(2) 0.5693(2) 0.28709(15) 0.0915(19) Uani 1 1 d . . . . .
C185 C 0.7048(2) 0.6137(3) 0.24622(14) 0.098(2) Uani 1 1 d . . . . .
C186 C 0.6626(3) 0.5977(4) 0.2432(2) 0.146(4) Uani 1 1 d . . . . .
N1 N 0.58344(7) 0.79157(8) 0.33062(5) 0.0252(5) Uani 1 1 d . . . . .
N4 N 0.41433(7) 0.79072(8) 0.42580(5) 0.0246(5) Uani 1 1 d . . . . .
N5 N 0.68396(8) 0.92109(9) 0.41080(6) 0.0356(6) Uani 1 1 d . . . . .
N6 N 0.68467(8) 1.08582(8) 0.39928(5) 0.0252(5) Uani 1 1 d . . . . .
N8 N 0.6611(2) 1.0849(3) 0.47764(8) 0.147(4) Uani 1 1 d . . . . .
N9 N 0.81470(8) 0.58149(8) 0.21719(6) 0.0271(5) Uani 1 1 d . . . . .
N10 N 0.81215(8) 0.41492(7) 0.23047(5) 0.0225(5) Uani 1 1 d . . . . .
N11 N 0.85000(10) 0.60222(9) 0.39590(7) 0.0429(8) Uani 1 1 d . . . . .
N14 N 1.08471(7) 0.70963(8) 0.20194(5) 0.0213(5) Uani 1 1 d . . . . .
N15 N 0.92554(18) 0.6998(3) 0.47529(8) 0.144(4) Uani 1 1 d . . . . .
N16 N 1.08367(8) 0.70798(9) 0.45805(6) 0.0328(6) Uani 1 1 d . . . . .
N17 N 0.72124(16) 0.38525(15) 0.14583(9) 0.0728(12) Uani 1 1 d . . . . .
N18 N 0.72003(15) 0.61807(15) 0.27396(10) 0.0718(11) Uani 1 1 d . . . . .
O1 O 0.70616(7) 0.76278(11) 0.29627(5) 0.0469(7) Uani 1 1 d . . . . .
O2 O 0.69323(7) 0.73456(9) 0.33493(5) 0.0415(7) Uani 1 1 d . . . . .
O3 O 0.30910(7) 0.72650(7) 0.32062(5) 0.0313(5) Uani 1 1 d . . . . .
O4 O 0.33194(7) 0.72248(10) 0.36323(5) 0.0456(7) Uani 1 1 d . . . . .
O5 O 0.66668(8) 0.71433(10) 0.39837(5) 0.0488(7) Uani 1 1 d . . . . .
O6 O 0.68991(7) 0.72486(8) 0.44088(5) 0.0330(6) Uani 1 1 d . . . . .
O7 O 0.29647(7) 0.76024(9) 0.46627(5) 0.0415(6) Uani 1 1 d . . . . .
O8 O 0.30652(6) 0.73097(7) 0.42744(4) 0.0281(5) Uani 1 1 d . . . . .
O9 O 0.71834(12) 0.78523(10) 0.38299(10) 0.0853(13) Uani 1 1 d . . . . .
O10 O 0.74865(10) 0.80960(12) 0.41998(6) 0.0706(11) Uani 1 1 d . . . . .
O11 O 0.72946(7) 1.20067(7) 0.35002(4) 0.0293(5) Uani 1 1 d . . . . .
O12 O 0.75507(7) 1.18993(7) 0.39155(4) 0.0284(5) Uani 1 1 d . . . . .
O13 O 0.72755(6) 0.79628(7) 0.48152(5) 0.0304(5) Uani 1 1 d . . . . .
O14 O 0.75012(7) 0.80453(7) 0.52424(5) 0.0340(6) Uani 1 1 d . . . . .
O15 O 0.74854(10) 1.16601(10) 0.45728(6) 0.0610(9) Uani 1 1 d . . . . .
O16 O 0.75938(8) 1.18540(8) 0.50040(5) 0.0441(6) Uani 1 1 d . . . . .
O17 O 0.78220(12) 0.71403(9) 0.25057(7) 0.0652(10) Uani 1 1 d . . . . .
O18 O 0.75204(8) 0.69488(8) 0.21181(5) 0.0382(6) Uani 1 1 d . . . . .
O19 O 0.74436(7) 0.30984(7) 0.24032(4) 0.0263(5) Uani 1 1 d . . . . .
O20 O 0.77002(7) 0.30154(7) 0.28221(4) 0.0290(5) Uani 1 1 d . . . . .
O21 O 0.74428(7) 0.69230(7) 0.37022(4) 0.0301(5) Uani 1 1 d . . . . .
O22 O 0.77100(7) 0.69752(8) 0.41212(4) 0.0373(6) Uani 1 1 d . . . . .
O23 O 0.77717(9) 0.29006(8) 0.38496(6) 0.0529(8) Uani 1 1 d . . . . .
O24 O 0.75097(8) 0.30581(8) 0.34395(5) 0.0350(6) Uani 1 1 d . . . . .
O25 O 0.81084(7) 0.77615(8) 0.18884(5) 0.0339(6) Uani 1 1 d . . . . .
O26 O 0.83332(8) 0.78475(11) 0.23105(5) 0.0487(7) Uani 1 1 d . . . . .
O27 O 1.20579(7) 0.74073(11) 0.16581(5) 0.0460(7) Uani 1 1 d . . . . .
O28 O 1.19273(7) 0.76958(7) 0.20435(4) 0.0296(5) Uani 1 1 d . . . . .
O29 O 0.80708(7) 0.77130(8) 0.45139(5) 0.0392(6) Uani 1 1 d . . . . .
O30 O 0.82778(8) 0.76693(9) 0.49491(5) 0.0414(6) Uani 1 1 d . . . . .
O31 O 1.20776(7) 0.73942(11) 0.42668(5) 0.0526(8) Uani 1 1 d . . . . .
O32 O 1.19570(7) 0.76079(9) 0.46696(5) 0.0436(6) Uani 1 1 d . . . . .
O33 O 0.74338(13) 0.33943(13) 0.17772(7) 0.0840(15) Uani 1 1 d . . . . .
O34 O 0.74454(14) 0.66605(16) 0.30622(7) 0.0976(19) Uani 1 1 d . . . . .
O100 O 0.31635(8) 0.73595(9) 0.25528(5) 0.0429(6) Uani 1 1 d . . . . .
O101 O 1.14629(11) 0.80592(14) 0.50979(8) 0.0806(10) Uani 1 1 d . . . . .
O104 O 0.71659(11) 0.37173(9) 0.29885(9) 0.0641(10) Uani 1 1 d . . . . .
O105 O 0.71655(10) 0.63114(9) 0.16611(7) 0.0562(8) Uani 1 1 d . . . . .
O106 O 0.71670(12) 0.62830(11) 0.43243(9) 0.0775(11) Uani 1 1 d . . . . .
O107 O 0.81518(8) 0.76708(10) 0.38530(6) 0.0505(7) Uani 1 1 d . . . . .
Li1 Li 0.29485(16) 0.73344(17) 0.38860(11) 0.0314(12) Uani 1 1 d . . . . .
Li2 Li 0.28412(17) 0.74224(17) 0.28554(11) 0.0305(12) Uani 1 1 d . . . . .
Li3 Li 0.75529(17) 1.2031(2) 0.42929(12) 0.0404(14) Uani 1 1 d . . . . .
Li4 Li 0.75347(19) 1.2099(2) 0.53547(12) 0.0432(14) Uani 1 1 d . . . . .
Li5 Li 1.1964(2) 0.7786(2) 0.50337(13) 0.0518(17) Uani 1 1 d . . . . .
Li6 Li 0.73147(17) 0.31532(18) 0.30785(11) 0.0331(12) Uani 1 1 d . . . . .
Li7 Li 0.74547(17) 0.2952(2) 0.20245(11) 0.0341(13) Uani 1 1 d . . . . .
Li8 Li 0.79712(15) 0.76875(16) 0.25671(10) 0.0262(11) Uani 1 1 d . . . . .
Li9 Li 0.73187(19) 0.68648(19) 0.17600(11) 0.0363(13) Uani 1 1 d . . . . .
Li10 Li 0.78665(19) 0.75960(19) 0.15394(12) 0.0372(14) Uani 1 1 d . . . . .
Li11 Li 0.74585(17) 0.7089(2) 0.33283(11) 0.0353(14) Uani 1 1 d . . . . .
Li12 Li 0.70191(17) 0.73220(19) 0.37369(10) 0.0335(13) Uani 1 1 d . . . . .
Li13 Li 0.73331(19) 0.6861(2) 0.43844(12) 0.0394(14) Uani 1 1 d . . . . .
Li14 Li 0.78229(17) 0.75901(17) 0.41567(10) 0.0342(13) Uani 1 1 d . . . . .
Li15 Li 0.7668(2) 0.8117(2) 0.45681(15) 0.0512(17) Uani 1 1 d . . . . .
Li16 Li 0.79129(16) 0.76178(17) 0.52187(11) 0.0313(12) Uani 1 1 d . . . . .
O108 O 0.81816(9) 0.76498(10) 0.12415(6) 0.0470(7) Uani 1 1 d . . . . .
O109 O 0.75032(12) 1.17448(13) 0.56673(7) 0.0779(12) Uani 1 1 d . . . . .
O110 O 0.78918(18) 0.86496(12) 0.47004(14) 0.126(2) Uani 1 1 d . . . . .
C134 C 0.86912(8) 0.74136(9) 0.20367(6) 0.0226(6) Uani 1 1 d . . . . .
C137 C 0.93109(7) 0.68995(8) 0.19566(5) 0.0153(5) Uani 1 1 d . . . . .
N13 N 0.93237(15) 0.71311(18) 0.21792(10) 0.0378(14) Uani 0.674(11) 1 d . . P A
1
C135 C 0.8710(2) 0.7207(3) 0.18030(12) 0.0359(17) Uani 0.674(11) 1 d . . P A 1
H135 H 0.850882 0.724105 0.166815 0.043 Uiso 0.674(11) 1 calc R U P A 1
C136 C 0.9014(2) 0.6949(2) 0.17600(11) 0.0305(15) Uani 0.674(11) 1 d . . P A 1
H136 H 0.902013 0.680941 0.159821 0.037 Uiso 0.674(11) 1 calc R U P A 1
C138 C 0.90043(17) 0.73810(19) 0.22257(11) 0.0387(17) Uani 0.674(11) 1 d . . P
A 1
H138 H 0.900285 0.752689 0.238562 0.046 Uiso 0.674(11) 1 calc R U P A 1
N13A N 0.9154(4) 0.6884(5) 0.2202(2) 0.054(4) Uani 0.326(11) 1 d . . P A 2
C35A C 0.8858(4) 0.7371(4) 0.1795(2) 0.027(3) Uani 0.326(11) 1 d . . P A 2
H35A H 0.875776 0.752744 0.164887 0.033 Uiso 0.326(11) 1 calc R U P A 2
C36A C 0.9164(4) 0.7106(4) 0.1763(2) 0.022(2) Uani 0.326(11) 1 d . . P A 2
H36C H 0.926264 0.708058 0.159617 0.026 Uiso 0.326(11) 1 calc R U P A 2
C38A C 0.8834(4) 0.7146(4) 0.2241(2) 0.039(3) Uani 0.326(11) 1 d . U P A 2
H38A H 0.871810 0.714149 0.240181 0.047 Uiso 0.326(11) 1 calc R U P A 2
C24 C 0.63238(9) 0.76043(11) 0.42520(6) 0.0293(7) Uani 1 1 d . . . . .
C27 C 0.56982(8) 0.81192(9) 0.43154(6) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.56702(12) 0.78421(13) 0.41296(11) 0.0221(11) Uani 0.566(9) 1 d . . P B 3
C25 C 0.63659(17) 0.7910(2) 0.44573(11) 0.0284(13) Uani 0.566(9) 1 d . . P B 3
H25 H 0.659842 0.793658 0.456584 0.034 Uiso 0.566(9) 1 calc R U P B 3
C26 C 0.60518(14) 0.81618(17) 0.44891(10) 0.0264(15) Uani 0.566(9) 1 d . . P B
3
H26 H 0.606691 0.836169 0.462346 0.032 Uiso 0.566(9) 1 calc R U P B 3
C28 C 0.59773(16) 0.75970(16) 0.40931(14) 0.0266(13) Uani 0.566(9) 1 d . . P B
3
H28 H 0.595448 0.741013 0.395121 0.032 Uiso 0.566(9) 1 calc R U P B 3
N3A N 0.5849(6) 0.8100(9) 0.4063(2) 0.163(13) Uani 0.434(9) 1 d . . P B 4
C25A C 0.6178(4) 0.7678(4) 0.44771(16) 0.049(4) Uani 0.434(9) 1 d . . P B 4
H25A H 0.630864 0.757160 0.463234 0.059 Uiso 0.434(9) 1 calc R U P B 4
C26A C 0.5851(2) 0.7899(3) 0.44993(15) 0.029(2) Uani 0.434(9) 1 d . . P B 4
H26A H 0.573263 0.788730 0.465946 0.035 Uiso 0.434(9) 1 calc R U P B 4
C28A C 0.6175(7) 0.7853(9) 0.4040(2) 0.145(13) Uani 0.434(9) 1 d . . P B 4
H28A H 0.629613 0.785205 0.388033 0.174 Uiso 0.434(9) 1 calc R U P B 4
C17 C 0.42988(7) 0.81206(8) 0.32362(5) 0.0134(5) Uani 1 1 d . . . . .
C20 C 0.36782(8) 0.76201(9) 0.33401(6) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.43116(14) 0.79057(18) 0.34718(9) 0.0402(15) Uani 0.681(10) 1 d . . P C 5
C18 C 0.39957(19) 0.8069(2) 0.30477(11) 0.0278(12) Uani 0.681(10) 1 d . . P C 5
H18 H 0.399382 0.820680 0.288454 0.033 Uiso 0.681(10) 1 calc R U P C 5
C19 C 0.36933(19) 0.7814(2) 0.30994(11) 0.0320(14) Uani 0.681(10) 1 d . . P C 5
H19 H 0.349118 0.777047 0.296662 0.038 Uiso 0.681(10) 1 calc R U P C 5
C21 C 0.40012(16) 0.7659(2) 0.35275(10) 0.0375(17) Uani 0.681(10) 1 d . . P C 5
H21 H 0.400642 0.751737 0.368954 0.045 Uiso 0.681(10) 1 calc R U P C 5
N2A N 0.4126(3) 0.8178(3) 0.34837(16) 0.032(3) Uani 0.319(10) 1 d . . P C 6
C18A C 0.4136(4) 0.7889(4) 0.30503(19) 0.020(2) Uani 0.319(10) 1 d . . P C 6
H18A H 0.421982 0.789944 0.287886 0.024 Uiso 0.319(10) 1 calc R U P C 6
C19A C 0.3840(4) 0.7626(4) 0.3105(2) 0.025(2) Uani 0.319(10) 1 d . . P C 6
H19A H 0.374437 0.744214 0.297183 0.029 Uiso 0.319(10) 1 calc R U P C 6
C21A C 0.3828(3) 0.7911(3) 0.35309(19) 0.029(2) Uani 0.319(10) 1 d . . P C 6
H21A H 0.371986 0.792391 0.369490 0.035 Uiso 0.319(10) 1 calc R U P C 6
C127 C 0.84409(7) 0.42225(8) 0.36506(6) 0.0158(5) Uani 1 1 d . . . . .
C130 C 0.79853(8) 0.35141(8) 0.36478(6) 0.0230(6) Uani 1 1 d . . . . .
N12 N 0.84909(15) 0.39399(15) 0.38590(10) 0.0783(17) Uani 1 1 d . . . . .
C128 C 0.81482(10) 0.41797(10) 0.34650(6) 0.0263(6) Uani 1 1 d . . . . .
H128 H 0.809278 0.438866 0.333943 0.032 Uiso 1 1 calc R U . . .
C129 C 0.79306(12) 0.38329(13) 0.34583(8) 0.0403(9) Uani 1 1 d . . . . .
H129 H 0.773314 0.380233 0.332066 0.048 Uiso 1 1 calc R U . . .
C131 C 0.82641(15) 0.35876(16) 0.38552(11) 0.0676(17) Uani 1 1 d . . . . .
H131 H 0.829969 0.339711 0.399451 0.081 Uiso 1 1 calc R U . . .
C71 C 0.65414(8) 0.91985(8) 0.50929(6) 0.0188(6) Uani 1 1 d . . . . .
C68 C 0.70118(8) 0.85078(8) 0.50609(6) 0.0213(6) Uani 1 1 d . . . . .
N7 N 0.6620(4) 0.9060(4) 0.48661(17) 0.046(3) Uani 0.597(12) 1 d . . P D 9
C69 C 0.6899(2) 0.8624(3) 0.53155(13) 0.042(2) Uani 0.597(12) 1 d . . P D 9
H69 H 0.697890 0.846950 0.546702 0.051 Uiso 0.597(12) 1 calc R U P D 9
C70A C 0.66653(19) 0.8973(2) 0.53331(11) 0.041(2) Uani 0.597(12) 1 d . . P D 9
H70A H 0.658964 0.906006 0.549778 0.049 Uiso 0.597(12) 1 calc R U P D 9
C72 C 0.6838(4) 0.8727(4) 0.4848(2) 0.046(3) Uani 0.597(12) 1 d . . P D 9
H72 H 0.687734 0.863140 0.467733 0.055 Uiso 0.597(12) 1 calc R U P D 9
C70B C 0.6843(2) 0.9154(2) 0.52660(14) 0.0154(18) Uani 0.403(12) 1 d . U P D 10
C69A C 0.7069(3) 0.8816(3) 0.52557(16) 0.027(2) Uani 0.403(12) 1 d . . P D 10
N7A N 0.6528(7) 0.8961(7) 0.4846(4) 0.079(8) Uani 0.403(12) 1 d . . P D 10
C72A C 0.6771(6) 0.8613(7) 0.4842(4) 0.070(8) Uani 0.403(12) 1 d . . P D 10
C500 C 1.1211(8) 0.8266(3) 0.5301(2) 0.307(15) Uani 1 1 d . . . . .
C800 C 0.6985(3) 0.6188(3) 0.1473(2) 0.107(2) Uani 1 1 d . . . . .
C801 C 0.7023(2) 0.3892(3) 0.27863(18) 0.098(2) Uani 1 1 d . . . . .
C802 C 0.7015(3) 0.6125(3) 0.41162(18) 0.106(2) Uani 1 1 d . . . . .
N801 N 0.7179(7) 0.4351(6) 0.2756(4) 0.48(2) Uani 1 1 d . . . . .
N800 N 0.7126(8) 0.5674(7) 0.1444(4) 0.47(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.248(5) . ?
C1 O2 1.261(4) . ?
C1 C2 1.504(3) . ?
C1 Li11 2.705(6) . ?
C2 C6 1.385(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.354(4) . ?
C5 C7 1.514(3) . ?
C6 N1 1.364(3) . ?
C6 H6 0.9300 . ?
C7 C10 1.532(3) . ?
C7 C8 1.552(3) . ?
C7 C9 1.551(3) . ?
C8 C14 1.531(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C16 1.544(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.531(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.531(3) . ?
C11 C13 1.539(3) . ?
C11 H11 0.9800 . ?
C12 C16 1.530(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.531(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.530(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.543(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.520(3) . ?
C22 O4 1.243(4) . ?
C22 O3 1.254(4) . ?
C22 C20 1.511(3) . ?
C23 O6 1.253(4) . ?
C23 O5 1.265(4) . ?
C23 C24 1.509(4) . ?
C23 Li12 2.773(6) . ?
C29 C27 1.509(3) . ?
C29 C31 1.539(3) . ?
C29 C30 1.543(3) . ?
C29 C32 1.552(3) . ?
C30 C35 1.534(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C33 1.529(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C38 1.544(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.530(3) . ?
C33 C37 1.537(3) . ?
C33 H33 0.9800 . ?
C34 C35 1.532(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.527(3) . ?
C35 H35 0.9800 . ?
C36 C38 1.533(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.554(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.521(3) . ?
C39 N4 1.322(4) . ?
C39 C40 1.411(4) . ?
C40 C41 1.388(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.399(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(5) . ?
C42 C44 1.511(4) . ?
C43 N4 1.339(4) . ?
C43 H43 0.9300 . ?
C44 O8 1.238(4) . ?
C44 O7 1.266(4) . ?
C44 Li3 2.742(6) 3_445 ?
C45 O9 1.235(6) . ?
C45 O10 1.245(5) . ?
C45 C46 1.518(4) . ?
C45 Li14 2.694(6) . ?
C46 C47 1.362(5) . ?
C46 C50 1.397(5) . ?
C47 C48 1.387(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.370(4) . ?
C48 H48 0.9300 . ?
C49 N5 1.339(4) . ?
C49 C51 1.520(3) . ?
C50 N5 1.343(4) . ?
C50 H50 0.9300 . ?
C51 C54 1.535(4) . ?
C51 C53 1.542(3) . ?
C51 C52 1.545(3) . ?
C52 C57 1.534(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C60 1.544(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.529(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.531(3) . ?
C55 C59 1.533(3) . ?
C55 H55 0.9800 . ?
C56 C57 1.522(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.524(3) . ?
C57 H57 0.9800 . ?
C58 C60 1.537(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.542(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.522(3) . ?
C61 N6 1.349(3) . ?
C61 C62 1.380(4) . ?
C62 C63 1.383(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.394(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.380(4) . ?
C64 C66 1.499(3) . ?
C65 N6 1.349(4) . ?
C65 H65 0.9300 . ?
C66 O12 1.250(4) . ?
C66 O11 1.262(4) . ?
C67 O14 1.249(4) . ?
C67 O13 1.266(4) . ?
C67 C68 1.506(3) . ?
C73 C71 1.519(3) . ?
C73 C75 1.525(3) . ?
C73 C74 1.542(3) . ?
C73 C76 1.544(3) . ?
C74 C79 1.527(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C82 1.539(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.535(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.531(3) . ?
C77 C81 1.537(3) . ?
C77 H77 0.9800 . ?
C78 C79 1.523(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.527(3) . ?
C79 H79 0.9800 . ?
C80 C82 1.538(3) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.541(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.531(3) . ?
C83 N8 1.265(5) . ?
C83 C84 1.330(6) . ?
C84 C85 1.379(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.337(6) . ?
C85 H85 0.9300 . ?
C86 C87 1.329(5) . ?
C86 C88 1.498(4) . ?
C87 N8 1.342(6) . ?
C87 H87 0.9300 . ?
C88 O15 1.269(5) . ?
C88 O16 1.271(4) . ?
C89 O17 1.252(5) . ?
C89 O18 1.248(4) . ?
C89 C90 1.505(3) . ?
C89 Li2 2.760(5) 2_655 ?
C90 C91 1.369(5) . ?
C90 C94 1.399(4) . ?
C91 C92 1.383(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.374(4) . ?
C92 H92 0.9300 . ?
C93 N9 1.334(4) . ?
C93 C95 1.522(3) . ?
C94 N9 1.352(4) . ?
C94 H94 0.9300 . ?
C95 C96 1.541(3) . ?
C95 C97 1.545(3) . ?
C95 C98 1.546(3) . ?
C96 C101 1.534(3) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C104 1.543(3) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.538(3) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.532(3) . ?
C99 C103 1.531(3) . ?
C99 H99 0.9800 . ?
C100 C101 1.524(3) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C101 C102 1.525(3) . ?
C101 H101 0.9800 . ?
C102 C104 1.540(3) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C103 C104 1.544(3) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C104 C105 1.522(3) . ?
C105 N10 1.343(3) . ?
C105 C106 1.378(4) . ?
C106 C107 1.387(4) . ?
C106 H106 0.9300 . ?
C107 C108 1.388(4) . ?
C107 H107 0.9300 . ?
C108 C109 1.379(4) . ?
C108 C110 1.497(3) . ?
C109 N10 1.347(3) . ?
C109 H109 0.9300 . ?
C110 O19 1.252(3) . ?
C110 O20 1.269(4) . ?
C111 O21 1.248(3) . ?
C111 O22 1.272(4) . ?
C111 C112 1.502(3) . ?
C112 C113 1.372(4) . ?
C112 C116 1.387(4) . ?
C113 C114 1.357(4) . ?
C113 H113 0.9300 . ?
C114 C115 1.347(4) . ?
C114 H114 0.9300 . ?
C115 N11 1.366(4) . ?
C115 C117 1.525(3) . ?
C116 N11 1.373(4) . ?
C116 H116 0.9300 . ?
C117 C120 1.538(3) . ?
C117 C118 1.543(3) . ?
C117 C119 1.552(3) . ?
C118 C123 1.533(3) . ?
C118 H11A 0.9700 . ?
C118 H11B 0.9700 . ?
C119 C126 1.541(3) . ?
C119 H11C 0.9700 . ?
C119 H11D 0.9700 . ?
C120 C121 1.531(3) . ?
C120 H12C 0.9700 . ?
C120 H12D 0.9700 . ?
C121 C122 1.524(3) . ?
C121 C125 1.527(3) . ?
C121 H121 0.9800 . ?
C122 C123 1.531(3) . ?
C122 H12E 0.9700 . ?
C122 H12F 0.9700 . ?
C123 C124 1.540(3) . ?
C123 H123 0.9800 . ?
C124 C126 1.547(3) . ?
C124 H12G 0.9700 . ?
C124 H12H 0.9700 . ?
C125 C126 1.537(3) . ?
C125 H12I 0.9700 . ?
C125 H12J 0.9700 . ?
C126 C127 1.523(3) . ?
C132 O24 1.256(4) . ?
C132 O23 1.267(4) . ?
C132 C130 1.498(3) . ?
C132 Li10 2.783(6) 4_645 ?
C133 O26 1.245(4) . ?
C133 O25 1.246(4) . ?
C133 C134 1.512(4) . ?
C133 Li6 2.774(6) 4_655 ?
C139 C137 1.521(3) . ?
C139 C142 1.542(3) . ?
C139 C141 1.544(3) . ?
C139 C140 1.546(3) . ?
C140 C148 1.547(3) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C141 C144 1.523(3) . ?
C141 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C142 C146 1.535(3) . ?
C142 H14E 0.9700 . ?
C142 H14F 0.9700 . ?
C143 C144 1.530(3) . ?
C143 C146 1.531(3) . ?
C143 H14G 0.9700 . ?
C143 H14H 0.9700 . ?
C144 C147 1.540(3) . ?
C144 H144 0.9800 . ?
C145 C146 1.533(3) . ?
C145 C148 1.535(3) . ?
C145 H14I 0.9700 . ?
C145 H14J 0.9700 . ?
C146 H146 0.9800 . ?
C147 C148 1.553(3) . ?
C147 H14K 0.9700 . ?
C147 H14L 0.9700 . ?
C148 C149 1.524(3) . ?
C149 N14 1.347(3) . ?
C149 C150 1.380(4) . ?
C150 C151 1.386(4) . ?
C150 H150 0.9300 . ?
C151 C152 1.394(4) . ?
C151 H151 0.9300 . ?
C152 C153 1.390(4) . ?
C152 C154 1.506(3) . ?
C153 N14 1.350(4) . ?
C153 H153 0.9300 . ?
C154 O27 1.250(4) . ?
C154 O28 1.261(4) . ?
C154 Li7 2.712(5) 3 ?
C155 O30 1.259(4) . ?
C155 O29 1.269(4) . ?
C155 C156 1.508(4) . ?
C156 C157 1.320(5) . ?
C156 C160 1.331(5) . ?
C157 C158 1.379(5) . ?
C157 H157 0.9300 . ?
C158 C159 1.296(5) . ?
C158 H158 0.9300 . ?
C159 N15 1.312(5) . ?
C159 C161 1.532(3) . ?
C160 N15 1.358(5) . ?
C160 H160 0.9300 . ?
C161 C162 1.533(3) . ?
C161 C164 1.536(3) . ?
C161 C163 1.544(3) . ?
C162 C167 1.532(3) . ?
C162 H16A 0.9700 . ?
C162 H16B 0.9700 . ?
C163 C170 1.538(3) . ?
C163 H16C 0.9700 . ?
C163 H16D 0.9700 . ?
C164 C165 1.534(3) . ?
C164 H16E 0.9700 . ?
C164 H16F 0.9700 . ?
C165 C169 1.519(3) . ?
C165 C166 1.527(3) . ?
C165 H165 0.9800 . ?
C166 C167 1.538(3) . ?
C166 H16G 0.9700 . ?
C166 H16H 0.9700 . ?
C167 C168 1.534(3) . ?
C167 H167 0.9800 . ?
C168 C170 1.541(3) . ?
C168 H16I 0.9700 . ?
C168 H16J 0.9700 . ?
C169 C170 1.552(3) . ?
C169 H16K 0.9700 . ?
C169 H16L 0.9700 . ?
C170 C171 1.520(3) . ?
C171 C172 1.363(4) . ?
C171 N16 1.364(4) . ?
C172 C173 1.382(4) . ?
C172 H172 0.9300 . ?
C173 C174 1.380(5) . ?
C173 H173 0.9300 . ?
C174 C175 1.384(4) . ?
C174 C176 1.508(4) . ?
C175 N16 1.345(4) . ?
C175 H175 0.9300 . ?
C176 O32 1.256(4) . ?
C176 O31 1.254(4) . ?
C176 Li4 2.696(6) 5_776 ?
C177 O33 1.206(6) . ?
C177 N17 1.317(7) . ?
C178 N17 1.456(8) . ?
C178 C179 1.559(10) . ?
C180 C181 1.460(12) . ?
C180 N17 1.490(8) . ?
C182 O34 1.262(7) . ?
C182 N18 1.297(8) . ?
C183 N18 1.461(8) . ?
C183 C184 1.490(10) . ?
C185 N18 1.451(8) . ?
C185 C186 1.529(12) . ?
O1 Li7 1.953(8) 4_655 ?
O2 Li12 1.944(6) . ?
O2 Li11 1.992(6) . ?
O3 Li9 1.922(5) 2_655 ?
O3 Li2 1.958(6) . ?
O4 Li1 1.904(7) . ?
O5 Li12 1.889(7) . ?
O6 Li13 1.950(5) . ?
O6 Li16 1.972(6) 7_666 ?
O7 Li4 1.957(8) 5_676 ?
O7 Li5 1.970(8) 7_666 ?
O8 Li1 1.958(6) . ?
O8 Li3 1.978(5) 3_445 ?
O9 Li12 1.844(8) . ?
O10 Li15 1.902(8) . ?
O10 Li14 2.016(5) . ?
O11 Li10 1.980(7) 4_655 ?
O11 Li9 1.988(7) 4_655 ?
O12 Li3 1.939(6) . ?
O12 Li1 1.966(5) 3 ?
O13 Li15 1.967(8) . ?
O13 Li16 1.979(6) 7_666 ?
O14 Li13 1.934(6) 7_666 ?
O14 Li16 1.979(5) . ?
O15 Li3 1.872(7) . ?
O16 Li5 1.928(6) 5_776 ?
O16 Li4 1.953(7) . ?
O17 Li8 1.852(6) . ?
O18 Li9 1.890(6) . ?
O18 Li2 1.974(5) 2_655 ?
O19 Li8 1.954(5) 4_645 ?
O19 Li7 1.961(6) . ?
O20 Li6 1.968(7) . ?
O20 Li2 1.972(6) 3_545 ?
O21 Li12 1.955(5) . ?
O21 Li11 1.955(6) . ?
O22 Li13 1.956(7) . ?
O22 Li14 2.021(6) . ?
O23 Li1 1.923(7) 3_545 ?
O24 Li6 1.902(6) . ?
O24 Li10 1.975(5) 4_645 ?
O25 Li6 1.937(5) 4_655 ?
O25 Li10 1.948(6) . ?
O26 Li8 1.929(6) . ?
O27 Li11 1.943(8) 2_755 ?
O28 Li8 1.956(6) 2_755 ?
O28 Li7 1.993(5) 3 ?
O29 Li15 1.929(6) . ?
O29 Li14 1.958(6) . ?
O30 Li16 1.923(7) . ?
O31 Li3 1.998(8) 3_545 ?
O32 Li5 1.913(7) . ?
O32 Li4 1.991(6) 5_776 ?
O33 Li7 1.885(7) . ?
O34 Li11 1.916(7) . ?
O100 Li2 1.960(6) . ?
O101 C500 1.54(2) . ?
O101 Li5 1.975(9) . ?
O104 C801 1.226(9) . ?
O104 Li6 1.928(7) . ?
O105 C800 1.156(9) . ?
O105 Li9 1.910(7) . ?
O106 C802 1.237(9) . ?
O106 Li13 1.961(8) . ?
O107 Li14 1.985(7) . ?
Li1 Li3 2.722(8) 3_445 ?
Li1 Li10 3.471(8) 2_655 ?
Li2 Li9 2.724(7) 2_655 ?
Li2 Li6 3.219(9) 3_455 ?
Li2 Li8 3.459(8) 2_655 ?
Li3 Li4 3.339(10) 7_676 ?
Li4 O109 1.948(7) . ?
Li4 Li5 2.727(9) 5_776 ?
Li4 Li5 3.284(11) 3_455 ?
Li6 Li10 2.734(8) 4_645 ?
Li7 Li8 2.747(7) 4_645 ?
Li7 Li11 3.320(10) 4_645 ?
Li9 Li10 3.259(10) . ?
Li10 O108 1.922(7) . ?
Li11 Li12 2.746(7) . ?
Li12 Li14 3.432(8) . ?
Li13 Li16 2.786(8) 7_666 ?
Li13 Li14 3.152(10) . ?
Li14 Li15 2.756(8) . ?
Li15 O110 1.969(9) . ?
Li15 Li16 3.324(10) 7_666 ?
Li16 Li16 3.513(11) 7_666 ?
C134 C135 1.355(6) . ?
C134 C138 1.374(6) . ?
C134 C35A 1.392(12) . ?
C134 C38A 1.392(12) . ?
C137 C36A 1.250(11) . ?
C137 N13 1.341(6) . ?
C137 C136 1.364(6) . ?
C137 N13A 1.384(13) . ?
N13 C138 1.392(6) . ?
C135 C136 1.362(7) . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C138 H138 0.9300 . ?
N13A C38A 1.410(16) . ?
C35A C36A 1.368(16) . ?
C35A H35A 0.9300 . ?
C36A H36C 0.9300 . ?
C38A H38A 0.9300 . ?
C24 C25A 1.293(10) . ?
C24 C28 1.373(6) . ?
C24 C28A 1.394(15) . ?
C24 C25 1.422(7) . ?
C27 C26A 1.243(8) . ?
C27 N3 1.288(5) . ?
C27 N3A 1.407(14) . ?
C27 C26 1.437(5) . ?
N3 C28 1.339(7) . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
N3A C28A 1.384(16) . ?
C25A C26A 1.339(11) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C28A H28A 0.9300 . ?
C17 C18A 1.285(9) . ?
C17 C18 1.354(5) . ?
C17 N2 1.367(5) . ?
C17 N2A 1.431(10) . ?
C20 C19A 1.346(10) . ?
C20 C19 1.364(6) . ?
C20 C21 1.395(5) . ?
C20 C21A 1.405(10) . ?
N2 C21 1.374(6) . ?
C18 C19 1.363(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
N2A C21A 1.369(13) . ?
C18A C19A 1.363(13) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C21A H21A 0.9300 . ?
C127 C128 1.317(4) . ?
C127 N12 1.385(5) . ?
C130 C131 1.372(5) . ?
C130 C129 1.401(5) . ?
N12 C131 1.373(5) . ?
C128 C129 1.340(5) . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?
C131 H131 0.9300 . ?
C71 N7 1.271(9) . ?
C71 C70B 1.299(7) . ?
C71 C70A 1.440(6) . ?
C71 N7A 1.45(2) . ?
C68 C72 1.373(13) . ?
C68 C72A 1.359(16) . ?
C68 C69A 1.394(9) . ?
C68 C69 1.415(7) . ?
N7 C72 1.313(16) . ?
C69 C70A 1.385(7) . ?
C69 H69 0.9300 . ?
C70A H70A 0.9300 . ?
C72 H72 0.9300 . ?
C70B C69A 1.340(10) . ?
N7A C72A 1.40(3) . ?
C800 N800 1.73(3) . ?
C801 N801 1.58(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.4(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 C2 117.5(3) . . ?
O1 C1 Li11 80.9(2) . . ?
O2 C1 Li11 43.60(19) . . ?
C2 C1 Li11 161.1(3) . . ?
C6 C2 C3 118.1(3) . . ?
C6 C2 C1 121.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 C7 118.6(2) . . ?
C4 C5 C7 120.0(2) . . ?
N1 C6 C2 121.5(3) . . ?
N1 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
C5 C7 C10 113.06(18) . . ?
C5 C7 C8 107.56(17) . . ?
C10 C7 C8 107.68(18) . . ?
C5 C7 C9 111.37(18) . . ?
C10 C7 C9 108.73(17) . . ?
C8 C7 C9 108.26(18) . . ?
C14 C8 C7 110.91(17) . . ?
C14 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C14 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C16 C9 C7 110.96(18) . . ?
C16 C9 H9A 109.4 . . ?
C7 C9 H9A 109.4 . . ?
C16 C9 H9B 109.4 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C7 C10 C11 110.69(18) . . ?
C7 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 109.57(18) . . ?
C12 C11 C13 109.79(18) . . ?
C10 C11 C13 109.85(18) . . ?
C12 C11 H11 109.2 . . ?
C10 C11 H11 109.2 . . ?
C13 C11 H11 109.2 . . ?
C16 C12 C11 109.93(17) . . ?
C16 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C16 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C11 108.97(18) . . ?
C14 C13 H13A 109.9 . . ?
C11 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C11 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C13 109.24(18) . . ?
C15 C14 C8 109.48(18) . . ?
C13 C14 C8 109.28(18) . . ?
C15 C14 H14 109.6 . . ?
C13 C14 H14 109.6 . . ?
C8 C14 H14 109.6 . . ?
C14 C15 C16 110.75(17) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C12 111.19(18) . . ?
C17 C16 C15 109.75(19) . . ?
C12 C16 C15 109.04(18) . . ?
C17 C16 C9 109.56(18) . . ?
C12 C16 C9 109.13(18) . . ?
C15 C16 C9 108.12(17) . . ?
O4 C22 O3 125.3(3) . . ?
O4 C22 C20 117.7(3) . . ?
O3 C22 C20 116.9(2) . . ?
O6 C23 O5 125.6(3) . . ?
O6 C23 C24 116.7(3) . . ?
O5 C23 C24 117.7(3) . . ?
O6 C23 Li12 111.6(2) . . ?
O5 C23 Li12 35.3(2) . . ?
C24 C23 Li12 120.3(2) . . ?
C27 C29 C31 111.1(2) . . ?
C27 C29 C30 110.83(19) . . ?
C31 C29 C30 108.07(19) . . ?
C27 C29 C32 110.0(2) . . ?
C31 C29 C32 108.06(18) . . ?
C30 C29 C32 108.65(19) . . ?
C35 C30 C29 110.50(17) . . ?
C35 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C35 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C33 C31 C29 111.12(18) . . ?
C33 C31 H31A 109.4 . . ?
C29 C31 H31A 109.4 . . ?
C33 C31 H31B 109.4 . . ?
C29 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C38 C32 C29 111.5(2) . . ?
C38 C32 H32A 109.3 . . ?
C29 C32 H32A 109.3 . . ?
C38 C32 H32B 109.3 . . ?
C29 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C31 C33 C34 109.89(17) . . ?
C31 C33 C37 109.21(18) . . ?
C34 C33 C37 109.24(18) . . ?
C31 C33 H33 109.5 . . ?
C34 C33 H33 109.5 . . ?
C37 C33 H33 109.5 . . ?
C33 C34 C35 109.3(2) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 109.78(17) . . ?
C36 C35 C30 109.52(19) . . ?
C34 C35 C30 109.17(18) . . ?
C36 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C30 C35 H35 109.4 . . ?
C35 C36 C38 111.28(18) . . ?
C35 C36 H36A 109.4 . . ?
C38 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C38 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C33 C37 C38 110.40(17) . . ?
C33 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C33 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C36 112.1(2) . . ?
C39 C38 C32 111.69(19) . . ?
C36 C38 C32 108.23(18) . . ?
C39 C38 C37 108.18(18) . . ?
C36 C38 C37 107.90(18) . . ?
C32 C38 C37 108.58(18) . . ?
N4 C39 C40 121.7(2) . . ?
N4 C39 C38 117.6(2) . . ?
C40 C39 C38 120.4(2) . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C40 C41 C42 119.3(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 C44 122.2(3) . . ?
C41 C42 C44 119.7(3) . . ?
N4 C43 C42 123.0(3) . . ?
N4 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
O8 C44 O7 124.6(3) . . ?
O8 C44 C42 118.0(3) . . ?
O7 C44 C42 117.4(3) . . ?
O8 C44 Li3 40.78(18) . 3_445 ?
O7 C44 Li3 83.8(2) . 3_445 ?
C42 C44 Li3 158.7(3) . 3_445 ?
O9 C45 O10 124.4(3) . . ?
O9 C45 C46 117.6(4) . . ?
O10 C45 C46 118.0(4) . . ?
O9 C45 Li14 79.7(3) . . ?
O10 C45 Li14 45.0(2) . . ?
C46 C45 Li14 161.8(3) . . ?
C47 C46 C50 117.2(3) . . ?
C47 C46 C45 119.3(3) . . ?
C50 C46 C45 123.4(3) . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
N5 C49 C48 121.4(2) . . ?
N5 C49 C51 117.4(2) . . ?
C48 C49 C51 121.2(2) . . ?
N5 C50 C46 123.2(3) . . ?
N5 C50 H50 118.4 . . ?
C46 C50 H50 118.4 . . ?
C49 C51 C54 106.9(2) . . ?
C49 C51 C53 111.14(19) . . ?
C54 C51 C53 109.00(18) . . ?
C49 C51 C52 112.61(19) . . ?
C54 C51 C52 108.72(18) . . ?
C53 C51 C52 108.38(19) . . ?
C57 C52 C51 110.22(18) . . ?
C57 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C57 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C51 C53 C60 110.78(18) . . ?
C51 C53 H53A 109.5 . . ?
C60 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C60 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C51 109.94(18) . . ?
C55 C54 H54A 109.7 . . ?
C51 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C51 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C56 110.54(19) . . ?
C54 C55 C59 108.49(18) . . ?
C56 C55 C59 110.57(18) . . ?
C54 C55 H55 109.1 . . ?
C56 C55 H55 109.1 . . ?
C59 C55 H55 109.1 . . ?
C57 C56 C55 108.82(18) . . ?
C57 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C56 C57 C58 109.65(18) . . ?
C56 C57 C52 109.29(18) . . ?
C58 C57 C52 109.62(18) . . ?
C56 C57 H57 109.4 . . ?
C58 C57 H57 109.4 . . ?
C52 C57 H57 109.4 . . ?
C57 C58 C60 111.03(17) . . ?
C57 C58 H58A 109.4 . . ?
C60 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C60 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C55 C59 C60 109.96(17) . . ?
C55 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C55 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C61 C60 C58 111.78(18) . . ?
C61 C60 C59 110.22(18) . . ?
C58 C60 C59 108.35(17) . . ?
C61 C60 C53 109.43(18) . . ?
C58 C60 C53 108.38(17) . . ?
C59 C60 C53 108.60(18) . . ?
N6 C61 C62 120.6(2) . . ?
N6 C61 C60 117.1(2) . . ?
C62 C61 C60 122.2(2) . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C64 119.0(3) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 117.3(3) . . ?
C65 C64 C66 121.6(3) . . ?
C63 C64 C66 120.9(3) . . ?
N6 C65 C64 123.5(3) . . ?
N6 C65 H65 118.2 . . ?
C64 C65 H65 118.2 . . ?
O12 C66 O11 124.1(2) . . ?
O12 C66 C64 118.1(2) . . ?
O11 C66 C64 117.7(2) . . ?
O14 C67 O13 125.2(2) . . ?
O14 C67 C68 117.9(3) . . ?
O13 C67 C68 116.9(2) . . ?
C71 C73 C75 108.65(19) . . ?
C71 C73 C74 111.13(19) . . ?
C75 C73 C74 108.75(19) . . ?
C71 C73 C76 111.2(2) . . ?
C75 C73 C76 109.05(19) . . ?
C74 C73 C76 107.98(18) . . ?
C79 C74 C73 110.80(18) . . ?
C79 C74 H74A 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C79 C74 H74B 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C73 C75 C82 111.1(2) . . ?
C73 C75 H75A 109.4 . . ?
C82 C75 H75A 109.4 . . ?
C73 C75 H75B 109.4 . . ?
C82 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C73 109.88(19) . . ?
C77 C76 H76A 109.7 . . ?
C73 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C73 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C78 C77 C76 109.97(19) . . ?
C78 C77 C81 110.60(19) . . ?
C76 C77 C81 108.8(2) . . ?
C78 C77 H77 109.1 . . ?
C76 C77 H77 109.1 . . ?
C81 C77 H77 109.1 . . ?
C79 C78 C77 108.97(18) . . ?
C79 C78 H78A 109.9 . . ?
C77 C78 H78A 109.9 . . ?
C79 C78 H78B 109.9 . . ?
C77 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
C78 C79 C80 109.16(19) . . ?
C78 C79 C74 109.58(19) . . ?
C80 C79 C74 109.35(19) . . ?
C78 C79 H79 109.6 . . ?
C80 C79 H79 109.6 . . ?
C74 C79 H79 109.6 . . ?
C79 C80 C82 110.94(18) . . ?
C79 C80 H80A 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C82 C80 H80B 109.5 . . ?
H80A C80 H80B 108.0 . . ?
C77 C81 C82 109.55(18) . . ?
C77 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
C77 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
C83 C82 C80 109.4(2) . . ?
C83 C82 C75 107.2(2) . . ?
C80 C82 C75 108.79(19) . . ?
C83 C82 C81 114.3(2) . . ?
C80 C82 C81 108.19(19) . . ?
C75 C82 C81 108.9(2) . . ?
N8 C83 C84 119.4(3) . . ?
N8 C83 C82 120.3(3) . . ?
C84 C83 C82 120.1(3) . . ?
C83 C84 C85 119.9(5) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 121.4(4) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C87 C86 C85 114.0(4) . . ?
C87 C86 C88 123.4(3) . . ?
C85 C86 C88 122.6(3) . . ?
C86 C87 N8 124.8(5) . . ?
C86 C87 H87 117.6 . . ?
N8 C87 H87 117.6 . . ?
O15 C88 O16 125.0(3) . . ?
O15 C88 C86 117.3(3) . . ?
O16 C88 C86 117.5(3) . . ?
O17 C89 O18 124.5(3) . . ?
O17 C89 C90 116.6(3) . . ?
O18 C89 C90 118.9(3) . . ?
O17 C89 Li2 84.9(2) . 2_655 ?
O18 C89 Li2 39.98(17) . 2_655 ?
C90 C89 Li2 157.7(3) . 2_655 ?
C91 C90 C94 117.3(3) . . ?
C91 C90 C89 119.7(3) . . ?
C94 C90 C89 123.0(3) . . ?
C90 C91 C92 120.8(3) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C93 C92 C91 119.0(3) . . ?
C93 C92 H92 120.5 . . ?
C91 C92 H92 120.5 . . ?
N9 C93 C92 121.2(2) . . ?
N9 C93 C95 118.5(2) . . ?
C92 C93 C95 120.2(2) . . ?
N9 C94 C90 121.7(3) . . ?
N9 C94 H94 119.1 . . ?
C90 C94 H94 119.1 . . ?
C93 C95 C96 111.71(18) . . ?
C93 C95 C97 109.65(17) . . ?
C96 C95 C97 108.51(17) . . ?
C93 C95 C98 109.55(18) . . ?
C96 C95 C98 108.76(17) . . ?
C97 C95 C98 108.59(17) . . ?
C101 C96 C95 110.16(17) . . ?
C101 C96 H96A 109.6 . . ?
C95 C96 H96A 109.6 . . ?
C101 C96 H96B 109.6 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C95 C97 C104 110.91(17) . . ?
C95 C97 H97A 109.5 . . ?
C104 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C104 C97 H97B 109.5 . . ?
H97A C97 H97B 108.0 . . ?
C99 C98 C95 110.15(17) . . ?
C99 C98 H98A 109.6 . . ?
C95 C98 H98A 109.6 . . ?
C99 C98 H98B 109.6 . . ?
C95 C98 H98B 109.6 . . ?
H98A C98 H98B 108.1 . . ?
C100 C99 C103 110.55(18) . . ?
C100 C99 C98 109.86(18) . . ?
C103 C99 C98 108.68(18) . . ?
C100 C99 H99 109.2 . . ?
C103 C99 H99 109.2 . . ?
C98 C99 H99 109.2 . . ?
C101 C100 C99 108.93(17) . . ?
C101 C100 H10C 109.9 . . ?
C99 C100 H10C 109.9 . . ?
C101 C100 H10D 109.9 . . ?
C99 C100 H10D 109.9 . . ?
H10C C100 H10D 108.3 . . ?
C100 C101 C102 109.33(17) . . ?
C100 C101 C96 110.12(17) . . ?
C102 C101 C96 109.32(17) . . ?
C100 C101 H101 109.4 . . ?
C102 C101 H101 109.4 . . ?
C96 C101 H101 109.3 . . ?
C101 C102 C104 111.17(17) . . ?
C101 C102 H10E 109.4 . . ?
C104 C102 H10E 109.4 . . ?
C101 C102 H10F 109.4 . . ?
C104 C102 H10F 109.4 . . ?
H10E C102 H10F 108.0 . . ?
C99 C103 C104 110.16(17) . . ?
C99 C103 H10G 109.6 . . ?
C104 C103 H10G 109.6 . . ?
C99 C103 H10H 109.6 . . ?
C104 C103 H10H 109.6 . . ?
H10G C103 H10H 108.1 . . ?
C105 C104 C102 111.72(17) . . ?
C105 C104 C103 109.93(17) . . ?
C102 C104 C103 107.90(17) . . ?
C105 C104 C97 109.95(17) . . ?
C102 C104 C97 108.36(17) . . ?
C103 C104 C97 108.90(17) . . ?
N10 C105 C106 120.7(2) . . ?
N10 C105 C104 116.9(2) . . ?
C106 C105 C104 122.3(2) . . ?
C105 C106 C107 120.4(2) . . ?
C105 C106 H106 119.8 . . ?
C107 C106 H106 119.8 . . ?
C108 C107 C106 118.8(3) . . ?
C108 C107 H107 120.6 . . ?
C106 C107 H107 120.6 . . ?
C109 C108 C107 117.9(2) . . ?
C109 C108 C110 121.5(2) . . ?
C107 C108 C110 120.5(2) . . ?
N10 C109 C108 123.1(2) . . ?
N10 C109 H109 118.5 . . ?
C108 C109 H109 118.5 . . ?
O19 C110 O20 123.9(2) . . ?
O19 C110 C108 117.9(2) . . ?
O20 C110 C108 118.3(2) . . ?
O21 C111 O22 124.3(2) . . ?
O21 C111 C112 116.8(2) . . ?
O22 C111 C112 119.0(2) . . ?
C113 C112 C116 117.8(3) . . ?
C113 C112 C111 121.6(2) . . ?
C116 C112 C111 120.6(3) . . ?
C114 C113 C112 121.0(3) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C115 C114 C113 120.8(3) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C114 C115 N11 120.3(2) . . ?
C114 C115 C117 119.8(2) . . ?
N11 C115 C117 119.9(2) . . ?
N11 C116 C112 120.7(3) . . ?
N11 C116 H116 119.6 . . ?
C112 C116 H116 119.6 . . ?
C115 C117 C120 111.24(18) . . ?
C115 C117 C118 110.53(18) . . ?
C120 C117 C118 108.28(17) . . ?
C115 C117 C119 109.68(17) . . ?
C120 C117 C119 108.19(17) . . ?
C118 C117 C119 108.84(18) . . ?
C123 C118 C117 109.73(17) . . ?
C123 C118 H11A 109.7 . . ?
C117 C118 H11A 109.7 . . ?
C123 C118 H11B 109.7 . . ?
C117 C118 H11B 109.7 . . ?
H11A C118 H11B 108.2 . . ?
C126 C119 C117 111.09(18) . . ?
C126 C119 H11C 109.4 . . ?
C117 C119 H11C 109.4 . . ?
C126 C119 H11D 109.4 . . ?
C117 C119 H11D 109.4 . . ?
H11C C119 H11D 108.0 . . ?
C121 C120 C117 111.12(17) . . ?
C121 C120 H12C 109.4 . . ?
C117 C120 H12C 109.4 . . ?
C121 C120 H12D 109.4 . . ?
C117 C120 H12D 109.4 . . ?
H12C C120 H12D 108.0 . . ?
C122 C121 C125 109.88(18) . . ?
C122 C121 C120 108.82(17) . . ?
C125 C121 C120 109.68(17) . . ?
C122 C121 H121 109.5 . . ?
C125 C121 H121 109.5 . . ?
C120 C121 H121 109.5 . . ?
C121 C122 C123 109.11(17) . . ?
C121 C122 H12E 109.9 . . ?
C123 C122 H12E 109.9 . . ?
C121 C122 H12F 109.9 . . ?
C123 C122 H12F 109.9 . . ?
H12E C122 H12F 108.3 . . ?
C122 C123 C118 110.72(18) . . ?
C122 C123 C124 109.89(18) . . ?
C118 C123 C124 108.66(18) . . ?
C122 C123 H123 109.2 . . ?
C118 C123 H123 109.2 . . ?
C124 C123 H123 109.2 . . ?
C123 C124 C126 110.16(18) . . ?
C123 C124 H12G 109.6 . . ?
C126 C124 H12G 109.6 . . ?
C123 C124 H12H 109.6 . . ?
C126 C124 H12H 109.6 . . ?
H12G C124 H12H 108.1 . . ?
C121 C125 C126 110.70(17) . . ?
C121 C125 H12I 109.5 . . ?
C126 C125 H12I 109.5 . . ?
C121 C125 H12J 109.5 . . ?
C126 C125 H12J 109.5 . . ?
H12I C125 H12J 108.1 . . ?
C127 C126 C125 111.98(18) . . ?
C127 C126 C119 109.20(18) . . ?
C125 C126 C119 108.56(18) . . ?
C127 C126 C124 110.11(19) . . ?
C125 C126 C124 108.71(18) . . ?
C119 C126 C124 108.19(17) . . ?
O24 C132 O23 124.6(3) . . ?
O24 C132 C130 118.3(3) . . ?
O23 C132 C130 117.1(3) . . ?
O24 C132 Li10 39.13(17) . 4_645 ?
O23 C132 Li10 85.7(2) . 4_645 ?
C130 C132 Li10 156.6(3) . 4_645 ?
O26 C133 O25 125.0(3) . . ?
O26 C133 C134 118.2(3) . . ?
O25 C133 C134 116.8(3) . . ?
O26 C133 Li6 87.7(2) . 4_655 ?
O25 C133 Li6 37.32(17) . 4_655 ?
C134 C133 Li6 153.8(2) . 4_655 ?
C137 C139 C142 110.99(19) . . ?
C137 C139 C141 110.62(19) . . ?
C142 C139 C141 108.31(19) . . ?
C137 C139 C140 109.72(19) . . ?
C142 C139 C140 108.88(18) . . ?
C141 C139 C140 108.26(18) . . ?
C148 C140 C139 111.18(18) . . ?
C148 C140 H14A 109.4 . . ?
C139 C140 H14A 109.4 . . ?
C148 C140 H14B 109.4 . . ?
C139 C140 H14B 109.4 . . ?
H14A C140 H14B 108.0 . . ?
C144 C141 C139 111.22(18) . . ?
C144 C141 H14C 109.4 . . ?
C139 C141 H14C 109.4 . . ?
C144 C141 H14D 109.4 . . ?
C139 C141 H14D 109.4 . . ?
H14C C141 H14D 108.0 . . ?
C146 C142 C139 109.83(17) . . ?
C146 C142 H14E 109.7 . . ?
C139 C142 H14E 109.7 . . ?
C146 C142 H14F 109.7 . . ?
C139 C142 H14F 109.7 . . ?
H14E C142 H14F 108.2 . . ?
C144 C143 C146 109.13(19) . . ?
C144 C143 H14G 109.9 . . ?
C146 C143 H14G 109.9 . . ?
C144 C143 H14H 109.9 . . ?
C146 C143 H14H 109.9 . . ?
H14G C143 H14H 108.3 . . ?
C141 C144 C143 109.46(19) . . ?
C141 C144 C147 109.36(19) . . ?
C143 C144 C147 109.15(18) . . ?
C141 C144 H144 109.6 . . ?
C143 C144 H144 109.6 . . ?
C147 C144 H144 109.6 . . ?
C146 C145 C148 110.56(18) . . ?
C146 C145 H14I 109.5 . . ?
C148 C145 H14I 109.5 . . ?
C146 C145 H14J 109.5 . . ?
C148 C145 H14J 109.5 . . ?
H14I C145 H14J 108.1 . . ?
C143 C146 C145 109.85(18) . . ?
C143 C146 C142 110.08(18) . . ?
C145 C146 C142 109.49(19) . . ?
C143 C146 H146 109.1 . . ?
C145 C146 H146 109.1 . . ?
C142 C146 H146 109.1 . . ?
C144 C147 C148 110.56(18) . . ?
C144 C147 H14K 109.5 . . ?
C148 C147 H14K 109.5 . . ?
C144 C147 H14L 109.5 . . ?
C148 C147 H14L 109.5 . . ?
H14K C147 H14L 108.1 . . ?
C149 C148 C145 112.41(18) . . ?
C149 C148 C140 111.48(18) . . ?
C145 C148 C140 108.89(17) . . ?
C149 C148 C147 107.78(17) . . ?
C145 C148 C147 107.86(18) . . ?
C140 C148 C147 108.27(18) . . ?
N14 C149 C150 122.0(2) . . ?
N14 C149 C148 116.6(2) . . ?
C150 C149 C148 121.3(2) . . ?
C149 C150 C151 119.3(3) . . ?
C149 C150 H150 120.3 . . ?
C151 C150 H150 120.3 . . ?
C150 C151 C152 119.4(3) . . ?
C150 C151 H151 120.3 . . ?
C152 C151 H151 120.3 . . ?
C153 C152 C151 118.0(2) . . ?
C153 C152 C154 121.2(3) . . ?
C151 C152 C154 120.9(3) . . ?
N14 C153 C152 122.6(3) . . ?
N14 C153 H153 118.7 . . ?
C152 C153 H153 118.7 . . ?
O27 C154 O28 124.6(3) . . ?
O27 C154 C152 117.7(3) . . ?
O28 C154 C152 117.7(3) . . ?
O27 C154 Li7 81.2(2) . 3 ?
O28 C154 Li7 43.40(18) . 3 ?
C152 C154 Li7 161.1(3) . 3 ?
O30 C155 O29 125.0(3) . . ?
O30 C155 C156 118.2(3) . . ?
O29 C155 C156 116.8(3) . . ?
C157 C156 C160 115.2(3) . . ?
C157 C156 C155 122.4(3) . . ?
C160 C156 C155 122.4(3) . . ?
C156 C157 C158 121.9(4) . . ?
C156 C157 H157 119.1 . . ?
C158 C157 H157 119.1 . . ?
C159 C158 C157 121.0(4) . . ?
C159 C158 H158 119.5 . . ?
C157 C158 H158 119.5 . . ?
C158 C159 N15 118.4(3) . . ?
C158 C159 C161 121.4(3) . . ?
N15 C159 C161 120.1(3) . . ?
C156 C160 N15 122.6(4) . . ?
C156 C160 H160 118.7 . . ?
N15 C160 H160 118.7 . . ?
C159 C161 C162 111.56(19) . . ?
C159 C161 C164 108.79(19) . . ?
C162 C161 C164 108.71(18) . . ?
C159 C161 C163 110.29(19) . . ?
C162 C161 C163 109.6(2) . . ?
C164 C161 C163 107.74(19) . . ?
C167 C162 C161 109.91(17) . . ?
C167 C162 H16A 109.7 . . ?
C161 C162 H16A 109.7 . . ?
C167 C162 H16B 109.7 . . ?
C161 C162 H16B 109.7 . . ?
H16A C162 H16B 108.2 . . ?
C170 C163 C161 110.95(19) . . ?
C170 C163 H16C 109.5 . . ?
C161 C163 H16C 109.4 . . ?
C170 C163 H16D 109.4 . . ?
C161 C163 H16D 109.5 . . ?
H16C C163 H16D 108.0 . . ?
C165 C164 C161 110.71(18) . . ?
C165 C164 H16E 109.5 . . ?
C161 C164 H16E 109.5 . . ?
C165 C164 H16F 109.5 . . ?
C161 C164 H16F 109.5 . . ?
H16E C164 H16F 108.1 . . ?
C169 C165 C166 109.37(19) . . ?
C169 C165 C164 109.36(19) . . ?
C166 C165 C164 109.75(19) . . ?
C169 C165 H165 109.5 . . ?
C166 C165 H165 109.5 . . ?
C164 C165 H165 109.5 . . ?
C165 C166 C167 108.8(2) . . ?
C165 C166 H16G 109.9 . . ?
C167 C166 H16G 109.9 . . ?
C165 C166 H16H 109.9 . . ?
C167 C166 H16H 109.9 . . ?
H16G C166 H16H 108.3 . . ?
C162 C167 C166 109.84(18) . . ?
C162 C167 C168 109.65(19) . . ?
C166 C167 C168 109.82(18) . . ?
C162 C167 H167 109.2 . . ?
C166 C167 H167 109.2 . . ?
C168 C167 H167 109.2 . . ?
C167 C168 C170 110.08(18) . . ?
C167 C168 H16I 109.6 . . ?
C170 C168 H16I 109.6 . . ?
C167 C168 H16J 109.6 . . ?
C170 C168 H16J 109.6 . . ?
H16I C168 H16J 108.2 . . ?
C165 C169 C170 110.71(18) . . ?
C165 C169 H16K 109.5 . . ?
C170 C169 H16K 109.5 . . ?
C165 C169 H16L 109.5 . . ?
C170 C169 H16L 109.5 . . ?
H16K C169 H16L 108.1 . . ?
C171 C170 C163 111.64(19) . . ?
C171 C170 C168 113.6(2) . . ?
C163 C170 C168 109.09(18) . . ?
C171 C170 C169 106.00(19) . . ?
C163 C170 C169 108.52(19) . . ?
C168 C170 C169 107.71(18) . . ?
C172 C171 N16 121.3(2) . . ?
C172 C171 C170 122.1(2) . . ?
N16 C171 C170 116.3(2) . . ?
C171 C172 C173 119.5(3) . . ?
C171 C172 H172 120.3 . . ?
C173 C172 H172 120.3 . . ?
C172 C173 C174 119.9(3) . . ?
C172 C173 H173 120.1 . . ?
C174 C173 H173 120.1 . . ?
C175 C174 C173 118.3(3) . . ?
C175 C174 C176 121.5(3) . . ?
C173 C174 C176 120.2(3) . . ?
N16 C175 C174 122.0(3) . . ?
N16 C175 H175 119.0 . . ?
C174 C175 H175 119.0 . . ?
O32 C176 O31 123.0(3) . . ?
O32 C176 C174 118.9(3) . . ?
O31 C176 C174 118.1(3) . . ?
O32 C176 Li4 43.9(2) . 5_776 ?
O31 C176 Li4 79.5(2) . 5_776 ?
C174 C176 Li4 161.6(3) . 5_776 ?
O33 C177 N17 127.1(5) . . ?
N17 C178 C179 113.4(5) . . ?
C181 C180 N17 114.0(7) . . ?
O34 C182 N18 132.3(6) . . ?
N18 C183 C184 112.7(5) . . ?
N18 C185 C186 112.7(7) . . ?
C5 N1 C6 119.4(2) . . ?
C39 N4 C43 119.6(3) . . ?
C49 N5 C50 118.4(3) . . ?
C61 N6 C65 118.7(2) . . ?
C83 N8 C87 120.3(4) . . ?
C93 N9 C94 119.8(3) . . ?
C105 N10 C109 119.0(2) . . ?
C115 N11 C116 119.4(3) . . ?
C149 N14 C153 118.7(2) . . ?
C159 N15 C160 120.6(4) . . ?
C175 N16 C171 119.0(3) . . ?
C177 N17 C178 118.4(5) . . ?
C177 N17 C180 121.0(5) . . ?
C178 N17 C180 120.6(6) . . ?
C182 N18 C183 118.0(5) . . ?
C182 N18 C185 121.1(6) . . ?
C183 N18 C185 120.8(6) . . ?
C1 O1 Li7 127.6(3) . 4_655 ?
C1 O2 Li12 146.5(3) . . ?
C1 O2 Li11 110.5(3) . . ?
Li12 O2 Li11 88.5(2) . . ?
C22 O3 Li9 121.4(3) . 2_655 ?
C22 O3 Li2 148.1(2) . . ?
Li9 O3 Li2 89.2(2) 2_655 . ?
C22 O4 Li1 130.6(3) . . ?
C23 O5 Li12 121.9(3) . . ?
C23 O6 Li13 120.5(3) . . ?
C23 O6 Li16 148.9(2) . 7_666 ?
Li13 O6 Li16 90.5(2) . 7_666 ?
C44 O7 Li4 124.8(3) . 5_676 ?
C44 O7 Li5 117.7(3) . 7_666 ?
Li4 O7 Li5 113.5(3) 5_676 7_666 ?
C44 O8 Li1 140.0(3) . . ?
C44 O8 Li3 115.1(3) . 3_445 ?
Li1 O8 Li3 87.5(2) . 3_445 ?
C45 O9 Li12 148.6(4) . . ?
C45 O10 Li15 155.4(3) . . ?
C45 O10 Li14 109.1(3) . . ?
Li15 O10 Li14 89.4(2) . . ?
C66 O11 Li10 124.6(3) . 4_655 ?
C66 O11 Li9 116.9(3) . 4_655 ?
Li10 O11 Li9 110.4(3) 4_655 4_655 ?
C66 O12 Li3 140.8(3) . . ?
C66 O12 Li1 120.2(2) . 3 ?
Li3 O12 Li1 88.4(2) . 3 ?
C67 O13 Li15 118.9(3) . . ?
C67 O13 Li16 119.3(3) . 7_666 ?
Li15 O13 Li16 114.8(3) . 7_666 ?
C67 O14 Li13 148.8(2) . 7_666 ?
C67 O14 Li16 120.4(2) . . ?
Li13 O14 Li16 90.8(2) 7_666 . ?
C88 O15 Li3 142.6(4) . . ?
C88 O16 Li5 125.5(3) . 5_776 ?
C88 O16 Li4 143.0(3) . . ?
Li5 O16 Li4 89.3(3) 5_776 . ?
C89 O17 Li8 139.4(4) . . ?
C89 O18 Li9 153.6(3) . . ?
C89 O18 Li2 116.1(3) . 2_655 ?
Li9 O18 Li2 89.6(2) . 2_655 ?
C110 O19 Li8 122.4(2) . 4_645 ?
C110 O19 Li7 139.6(3) . . ?
Li8 O19 Li7 89.1(2) 4_645 . ?
C110 O20 Li6 118.0(3) . . ?
C110 O20 Li2 122.2(3) . 3_545 ?
Li6 O20 Li2 109.6(3) . 3_545 ?
C111 O21 Li12 124.2(2) . . ?
C111 O21 Li11 138.6(3) . . ?
Li12 O21 Li11 89.2(2) . . ?
C111 O22 Li13 120.6(3) . . ?
C111 O22 Li14 120.6(3) . . ?
Li13 O22 Li14 104.8(3) . . ?
C132 O23 Li1 129.5(3) . 3_545 ?
C132 O24 Li6 153.1(2) . . ?
C132 O24 Li10 117.2(3) . 4_645 ?
Li6 O24 Li10 89.6(2) . 4_645 ?
C133 O25 Li6 119.7(3) . 4_655 ?
C133 O25 Li10 149.6(2) . . ?
Li6 O25 Li10 89.5(2) 4_655 . ?
C133 O26 Li8 125.3(3) . . ?
C154 O27 Li11 127.6(3) . 2_755 ?
C154 O28 Li8 142.9(3) . 2_755 ?
C154 O28 Li7 110.8(3) . 3 ?
Li8 O28 Li7 88.1(2) 2_755 3 ?
C155 O29 Li15 121.0(3) . . ?
C155 O29 Li14 147.4(2) . . ?
Li15 O29 Li14 90.3(3) . . ?
C155 O30 Li16 142.3(3) . . ?
C176 O31 Li3 122.2(3) . 3_545 ?
C176 O32 Li5 161.0(3) . . ?
C176 O32 Li4 110.2(3) . 5_776 ?
Li5 O32 Li4 88.6(3) . 5_776 ?
C177 O33 Li7 139.2(4) . . ?
C182 O34 Li11 142.4(4) . . ?
C500 O101 Li5 147.3(7) . . ?
C801 O104 Li6 134.9(6) . . ?
C800 O105 Li9 130.4(6) . . ?
C802 O106 Li13 128.1(6) . . ?
O4 Li1 O23 109.5(3) . 3_455 ?
O4 Li1 O8 124.5(3) . . ?
O23 Li1 O8 99.8(3) 3_455 . ?
O4 Li1 O12 115.0(3) . 3_445 ?
O23 Li1 O12 117.9(3) 3_455 3_445 ?
O8 Li1 O12 88.9(2) . 3_445 ?
O4 Li1 Li3 146.7(3) . 3_445 ?
O23 Li1 Li3 103.8(3) 3_455 3_445 ?
O8 Li1 Li3 46.54(17) . 3_445 ?
O12 Li1 Li3 45.40(17) 3_445 3_445 ?
O4 Li1 Li10 100.4(2) . 2_655 ?
O23 Li1 Li10 58.78(19) 3_455 2_655 ?
O8 Li1 Li10 135.1(3) . 2_655 ?
O12 Li1 Li10 72.14(18) 3_445 2_655 ?
Li3 Li1 Li10 97.1(2) 3_445 2_655 ?
O3 Li2 O100 116.0(3) . . ?
O3 Li2 O18 88.2(2) . 2_655 ?
O100 Li2 O18 111.6(3) . 2_655 ?
O3 Li2 O20 114.3(3) . 3_455 ?
O100 Li2 O20 100.6(2) . 3_455 ?
O18 Li2 O20 127.0(3) 2_655 3_455 ?
O3 Li2 Li9 44.86(17) . 2_655 ?
O100 Li2 Li9 129.8(3) . 2_655 ?
O18 Li2 Li9 43.94(17) 2_655 2_655 ?
O20 Li2 Li9 129.4(3) 3_455 2_655 ?
O3 Li2 C89 112.2(2) . 2_655 ?
O100 Li2 C89 98.8(2) . 2_655 ?
O18 Li2 C89 23.95(12) 2_655 2_655 ?
O20 Li2 C89 113.6(3) 3_455 2_655 ?
Li9 Li2 C89 67.79(17) 2_655 2_655 ?
O3 Li2 Li6 95.2(2) . 3_455 ?
O100 Li2 Li6 135.4(3) . 3_455 ?
O18 Li2 Li6 99.7(3) 2_655 3_455 ?
O20 Li2 Li6 35.17(16) 3_455 3_455 ?
Li9 Li2 Li6 94.8(2) 2_655 3_455 ?
C89 Li2 Li6 97.6(2) 2_655 3_455 ?
O3 Li2 Li8 152.0(3) . 2_655 ?
O100 Li2 Li8 91.5(2) . 2_655 ?
O18 Li2 Li8 75.8(2) 2_655 2_655 ?
O20 Li2 Li8 62.02(19) 3_455 2_655 ?
Li9 Li2 Li8 113.4(2) 2_655 2_655 ?
C89 Li2 Li8 54.57(15) 2_655 2_655 ?
Li6 Li2 Li8 65.70(18) 3_455 2_655 ?
O15 Li3 O12 127.1(4) . . ?
O15 Li3 O8 119.3(3) . 3 ?
O12 Li3 O8 89.1(2) . 3 ?
O15 Li3 O31 105.7(3) . 3_455 ?
O12 Li3 O31 97.3(3) . 3_455 ?
O8 Li3 O31 116.8(3) 3 3_455 ?
O15 Li3 Li1 153.0(4) . 3 ?
O12 Li3 Li1 46.22(18) . 3 ?
O8 Li3 Li1 45.93(17) 3 3 ?
O31 Li3 Li1 101.2(3) 3_455 3 ?
O15 Li3 C44 106.4(3) . 3 ?
O12 Li3 C44 112.3(2) . 3 ?
O8 Li3 C44 24.12(12) 3 3 ?
O31 Li3 C44 105.5(3) 3_455 3 ?
Li1 Li3 C44 66.92(17) 3 3 ?
O15 Li3 Li4 96.6(3) . 7_676 ?
O12 Li3 Li4 135.0(3) . 7_676 ?
O8 Li3 Li4 76.3(2) 3 7_676 ?
O31 Li3 Li4 55.6(2) 3_455 7_676 ?
Li1 Li3 Li4 99.7(2) 3 7_676 ?
C44 Li3 Li4 55.35(17) 3 7_676 ?
O109 Li4 O16 120.4(4) . . ?
O109 Li4 O7 102.5(3) . 5_676 ?
O16 Li4 O7 108.3(3) . 5_676 ?
O109 Li4 O32 115.7(3) . 5_776 ?
O16 Li4 O32 88.8(3) . 5_776 ?
O7 Li4 O32 121.9(4) 5_676 5_776 ?
O109 Li4 C176 97.9(3) . 5_776 ?
O16 Li4 C176 114.6(3) . 5_776 ?
O7 Li4 C176 112.4(3) 5_676 5_776 ?
O32 Li4 C176 25.93(13) 5_776 5_776 ?
O109 Li4 Li5 137.3(4) . 5_776 ?
O16 Li4 Li5 45.0(2) . 5_776 ?
O7 Li4 Li5 120.0(3) 5_676 5_776 ?
O32 Li4 Li5 44.52(19) 5_776 5_776 ?
C176 Li4 Li5 70.4(2) 5_776 5_776 ?
O109 Li4 Li5 135.9(3) . 3_455 ?
O16 Li4 Li5 86.1(3) . 3_455 ?
O7 Li4 Li5 33.38(17) 5_676 3_455 ?
O32 Li4 Li5 97.9(3) 5_776 3_455 ?
C176 Li4 Li5 101.6(2) 5_776 3_455 ?
Li5 Li4 Li5 86.7(3) 5_776 3_455 ?
O109 Li4 Li3 92.9(3) . 7_676 ?
O16 Li4 Li3 146.7(3) . 7_676 ?
O7 Li4 Li3 59.6(2) 5_676 7_676 ?
O32 Li4 Li3 75.7(2) 5_776 7_676 ?
C176 Li4 Li3 55.57(17) 5_776 7_676 ?
Li5 Li4 Li3 110.7(3) 5_776 7_676 ?
Li5 Li4 Li3 67.6(2) 3_455 7_676 ?
O32 Li5 O16 91.9(3) . 5_776 ?
O32 Li5 O101 110.4(4) . . ?
O16 Li5 O101 116.6(4) 5_776 . ?
O32 Li5 O7 122.6(4) . 7_666 ?
O16 Li5 O7 114.1(4) 5_776 7_666 ?
O101 Li5 O7 102.1(3) . 7_666 ?
O32 Li5 Li4 46.89(19) . 5_776 ?
O16 Li5 Li4 45.73(19) 5_776 5_776 ?
O101 Li5 Li4 131.5(4) . 5_776 ?
O7 Li5 Li4 126.4(4) 7_666 5_776 ?
O32 Li5 Li4 103.0(4) . 3_545 ?
O16 Li5 Li4 90.7(3) 5_776 3_545 ?
O101 Li5 Li4 135.1(3) . 3_545 ?
O7 Li5 Li4 33.1(2) 7_666 3_545 ?
Li4 Li5 Li4 93.3(3) 5_776 3_545 ?
O24 Li6 O104 116.0(3) . . ?
O24 Li6 O25 91.1(2) . 4_645 ?
O104 Li6 O25 116.6(4) . 4_645 ?
O24 Li6 O20 112.7(3) . . ?
O104 Li6 O20 103.7(3) . . ?
O25 Li6 O20 117.1(3) 4_645 . ?
O24 Li6 Li10 46.26(18) . 4_645 ?
O104 Li6 Li10 135.3(4) . 4_645 ?
O25 Li6 Li10 45.43(17) 4_645 4_645 ?
O20 Li6 Li10 120.9(3) . 4_645 ?
O24 Li6 C133 114.0(2) . 4_645 ?
O104 Li6 C133 104.0(3) . 4_645 ?
O25 Li6 C133 22.95(12) 4_645 4_645 ?
O20 Li6 C133 105.2(2) . 4_645 ?
Li10 Li6 C133 68.17(17) 4_645 4_645 ?
O24 Li6 Li2 93.0(3) . 3_545 ?
O104 Li6 Li2 138.6(3) . 3_545 ?
O25 Li6 Li2 89.9(2) 4_645 3_545 ?
O20 Li6 Li2 35.25(16) . 3_545 ?
Li10 Li6 Li2 86.0(2) 4_645 3_545 ?
C133 Li6 Li2 88.51(19) 4_645 3_545 ?
O33 Li7 O1 114.2(3) . 4_645 ?
O33 Li7 O19 117.0(4) . . ?
O1 Li7 O19 100.4(3) 4_645 . ?
O33 Li7 O28 111.0(3) . 3_445 ?
O1 Li7 O28 123.1(3) 4_645 3_445 ?
O19 Li7 O28 87.8(2) . 3_445 ?
O33 Li7 C154 103.2(3) . 3_445 ?
O1 Li7 C154 109.4(3) 4_645 3_445 ?
O19 Li7 C154 112.7(2) . 3_445 ?
O28 Li7 C154 25.77(12) 3_445 3_445 ?
O33 Li7 Li8 137.0(4) . 4_645 ?
O1 Li7 Li8 108.1(3) 4_645 4_645 ?
O19 Li7 Li8 45.35(16) . 4_645 ?
O28 Li7 Li8 45.37(16) 3_445 4_645 ?
C154 Li7 Li8 68.14(16) 3_445 4_645 ?
O33 Li7 Li11 106.3(3) . 4_645 ?
O1 Li7 Li11 57.1(2) 4_645 4_645 ?
O19 Li7 Li11 136.7(3) . 4_645 ?
O28 Li7 Li11 78.5(2) 3_445 4_645 ?
C154 Li7 Li11 55.96(16) 3_445 4_645 ?
Li8 Li7 Li11 102.4(2) 4_645 4_645 ?
O17 Li8 O26 109.0(3) . . ?
O17 Li8 O19 117.6(3) . 4_655 ?
O26 Li8 O19 112.4(3) . 4_655 ?
O17 Li8 O28 101.7(3) . 2_755 ?
O26 Li8 O28 126.3(3) . 2_755 ?
O19 Li8 O28 89.1(2) 4_655 2_755 ?
O17 Li8 Li7 105.2(3) . 4_655 ?
O26 Li8 Li7 145.6(3) . 4_655 ?
O19 Li8 Li7 45.55(16) 4_655 4_655 ?
O28 Li8 Li7 46.50(16) 2_755 4_655 ?
O17 Li8 Li2 57.81(19) . 2_655 ?
O26 Li8 Li2 100.6(2) . 2_655 ?
O19 Li8 Li2 70.24(18) 4_655 2_655 ?
O28 Li8 Li2 133.0(3) 2_755 2_655 ?
Li7 Li8 Li2 94.8(2) 4_655 2_655 ?
O18 Li9 O105 116.8(3) . . ?
O18 Li9 O3 91.8(2) . 2_655 ?
O105 Li9 O3 117.5(4) . 2_655 ?
O18 Li9 O11 112.4(4) . 4_645 ?
O105 Li9 O11 103.1(3) . 4_645 ?
O3 Li9 O11 115.8(3) 2_655 4_645 ?
O18 Li9 Li2 46.46(17) . 2_655 ?
O105 Li9 Li2 137.0(4) . 2_655 ?
O3 Li9 Li2 45.95(17) 2_655 2_655 ?
O11 Li9 Li2 119.9(3) 4_645 2_655 ?
O18 Li9 Li10 92.6(3) . . ?
O105 Li9 Li10 137.6(3) . . ?
O3 Li9 Li10 89.5(3) 2_655 . ?
O11 Li9 Li10 34.71(17) 4_645 . ?
Li2 Li9 Li10 85.4(2) 2_655 . ?
O108 Li10 O25 116.8(4) . . ?
O108 Li10 O24 112.6(3) . 4_655 ?
O25 Li10 O24 88.6(2) . 4_655 ?
O108 Li10 O11 100.2(3) . 4_645 ?
O25 Li10 O11 116.5(3) . 4_645 ?
O24 Li10 O11 123.3(4) 4_655 4_645 ?
O108 Li10 Li6 131.4(4) . 4_655 ?
O25 Li10 Li6 45.11(17) . 4_655 ?
O24 Li10 Li6 44.10(17) 4_655 4_655 ?
O11 Li10 Li6 128.4(4) 4_645 4_655 ?
O108 Li10 C132 97.9(3) . 4_655 ?
O25 Li10 C132 112.1(2) . 4_655 ?
O24 Li10 C132 23.66(12) 4_655 4_655 ?
O11 Li10 C132 111.4(3) 4_645 4_655 ?
Li6 Li10 C132 67.75(17) 4_655 4_655 ?
O108 Li10 Li9 134.8(3) . . ?
O25 Li10 Li9 96.0(3) . . ?
O24 Li10 Li9 97.4(3) 4_655 . ?
O11 Li10 Li9 34.86(17) 4_645 . ?
Li6 Li10 Li9 93.7(3) 4_655 . ?
C132 Li10 Li9 97.2(2) 4_655 . ?
O108 Li10 Li1 91.0(2) . 2_655 ?
O25 Li10 Li1 151.5(3) . 2_655 ?
O24 Li10 Li1 73.8(2) 4_655 2_655 ?
O11 Li10 Li1 60.23(19) 4_645 2_655 ?
Li6 Li10 Li1 111.9(2) 4_655 2_655 ?
C132 Li10 Li1 53.88(15) 4_655 2_655 ?
Li9 Li10 Li1 65.1(2) . 2_655 ?
O34 Li11 O27 112.0(3) . 2_755 ?
O34 Li11 O21 118.1(4) . . ?
O27 Li11 O21 101.6(3) 2_755 . ?
O34 Li11 O2 111.5(3) . . ?
O27 Li11 O2 123.4(3) 2_755 . ?
O21 Li11 O2 88.0(2) . . ?
O34 Li11 C1 101.8(3) . . ?
O27 Li11 C1 110.2(3) 2_755 . ?
O21 Li11 C1 113.3(2) . . ?
O2 Li11 C1 25.87(12) . . ?
O34 Li11 Li12 137.2(4) . . ?
O27 Li11 Li12 110.3(3) 2_755 . ?
O21 Li11 Li12 45.39(16) . . ?
O2 Li11 Li12 45.04(16) . . ?
C1 Li11 Li12 68.66(17) . . ?
O34 Li11 Li7 103.2(3) . 4_655 ?
O27 Li11 Li7 57.6(2) 2_755 4_655 ?
O21 Li11 Li7 138.6(3) . 4_655 ?
O2 Li11 Li7 78.6(2) . 4_655 ?
C1 Li11 Li7 56.18(16) . 4_655 ?
Li12 Li11 Li7 104.4(2) . 4_655 ?
O9 Li12 O5 108.3(3) . . ?
O9 Li12 O2 103.6(3) . . ?
O5 Li12 O2 128.0(4) . . ?
O9 Li12 O21 114.7(4) . . ?
O5 Li12 O21 112.1(3) . . ?
O2 Li12 O21 89.4(2) . . ?
O9 Li12 Li11 105.5(3) . . ?
O5 Li12 Li11 145.6(4) . . ?
O2 Li12 Li11 46.48(17) . . ?
O21 Li12 Li11 45.39(16) . . ?
O9 Li12 C23 86.8(3) . . ?
O5 Li12 C23 22.79(14) . . ?
O2 Li12 C23 144.8(3) . . ?
O21 Li12 C23 117.1(2) . . ?
Li11 Li12 C23 161.5(3) . . ?
O9 Li12 Li14 53.2(2) . . ?
O5 Li12 Li14 101.3(2) . . ?
O2 Li12 Li14 130.7(3) . . ?
O21 Li12 Li14 69.97(19) . . ?
Li11 Li12 Li14 93.8(2) . . ?
C23 Li12 Li14 82.45(18) . . ?
O14 Li13 O6 90.2(2) 7_666 . ?
O14 Li13 O22 117.9(4) 7_666 . ?
O6 Li13 O22 118.1(3) . . ?
O14 Li13 O106 110.7(3) 7_666 . ?
O6 Li13 O106 113.8(4) . . ?
O22 Li13 O106 105.8(3) . . ?
O14 Li13 Li16 45.27(17) 7_666 7_666 ?
O6 Li13 Li16 45.06(16) . 7_666 ?
O22 Li13 Li16 128.7(4) . 7_666 ?
O106 Li13 Li16 125.4(4) . 7_666 ?
O14 Li13 Li14 96.5(3) 7_666 . ?
O6 Li13 Li14 88.7(3) . . ?
O22 Li13 Li14 38.30(18) . . ?
O106 Li13 Li14 143.7(3) . . ?
Li16 Li13 Li14 90.7(2) 7_666 . ?
O29 Li14 O107 116.5(3) . . ?
O29 Li14 O10 86.9(2) . . ?
O107 Li14 O10 110.0(3) . . ?
O29 Li14 O22 110.1(3) . . ?
O107 Li14 O22 100.2(2) . . ?
O10 Li14 O22 133.9(4) . . ?
O29 Li14 C45 112.7(2) . . ?
O107 Li14 C45 98.9(2) . . ?
O10 Li14 C45 25.89(16) . . ?
O22 Li14 C45 117.7(3) . . ?
O29 Li14 Li15 44.42(19) . . ?
O107 Li14 Li15 130.6(3) . . ?
O10 Li14 Li15 43.62(19) . . ?
O22 Li14 Li15 128.4(3) . . ?
C45 Li14 Li15 68.7(2) . . ?
O29 Li14 Li13 91.2(2) . . ?
O107 Li14 Li13 136.7(3) . . ?
O10 Li14 Li13 103.7(3) . . ?
O22 Li14 Li13 36.87(16) . . ?
C45 Li14 Li13 99.8(2) . . ?
Li15 Li14 Li13 92.6(3) . . ?
O29 Li14 Li12 151.2(3) . . ?
O107 Li14 Li12 92.2(2) . . ?
O10 Li14 Li12 80.4(2) . . ?
O22 Li14 Li12 64.05(19) . . ?
C45 Li14 Li12 56.45(17) . . ?
Li15 Li14 Li12 114.9(2) . . ?
Li13 Li14 Li12 67.2(2) . . ?
O10 Li15 O29 91.1(3) . . ?
O10 Li15 O13 114.7(4) . . ?
O29 Li15 O13 116.9(4) . . ?
O10 Li15 O110 116.4(4) . . ?
O29 Li15 O110 111.9(4) . . ?
O13 Li15 O110 105.9(3) . . ?
O10 Li15 Li14 46.99(19) . . ?
O29 Li15 Li14 45.27(18) . . ?
O13 Li15 Li14 120.0(4) . . ?
O110 Li15 Li14 134.0(4) . . ?
O10 Li15 Li16 97.5(3) . 7_666 ?
O29 Li15 Li16 91.1(3) . 7_666 ?
O13 Li15 Li16 32.72(17) . 7_666 ?
O110 Li15 Li16 137.4(3) . 7_666 ?
Li14 Li15 Li16 87.7(3) . 7_666 ?
O30 Li16 O6 117.9(3) . 7_666 ?
O30 Li16 O13 104.3(3) . 7_666 ?
O6 Li16 O13 111.4(3) 7_666 7_666 ?
O30 Li16 O14 119.3(3) . . ?
O6 Li16 O14 88.2(2) 7_666 . ?
O13 Li16 O14 115.6(3) 7_666 . ?
O30 Li16 Li13 134.7(3) . 7_666 ?
O6 Li16 Li13 44.42(17) 7_666 7_666 ?
O13 Li16 Li13 120.9(3) 7_666 7_666 ?
O14 Li16 Li13 43.95(17) . 7_666 ?
O30 Li16 Li15 136.8(3) . 7_666 ?
O6 Li16 Li15 90.4(3) 7_666 7_666 ?
O13 Li16 Li15 32.50(17) 7_666 7_666 ?
O14 Li16 Li15 91.5(2) . 7_666 ?
Li13 Li16 Li15 88.5(3) 7_666 7_666 ?
O30 Li16 Li16 96.6(3) . 7_666 ?
O6 Li16 Li16 145.1(4) 7_666 7_666 ?
O13 Li16 Li16 60.21(19) 7_666 7_666 ?
O14 Li16 Li16 69.40(19) . 7_666 ?
Li13 Li16 Li16 107.5(3) 7_666 7_666 ?
Li15 Li16 Li16 64.9(2) 7_666 7_666 ?
C135 C134 C138 118.0(4) . . ?
C35A C134 C38A 115.8(7) . . ?
C135 C134 C133 121.4(3) . . ?
C138 C134 C133 120.5(3) . . ?
C35A C134 C133 125.3(5) . . ?
C38A C134 C133 118.6(6) . . ?
N13 C137 C136 120.5(3) . . ?
C36A C137 N13A 123.4(7) . . ?
C36A C137 C139 118.6(5) . . ?
N13 C137 C139 119.4(3) . . ?
C136 C137 C139 119.8(3) . . ?
N13A C137 C139 117.5(5) . . ?
C137 N13 C138 119.3(4) . . ?
C134 C135 C136 121.8(5) . . ?
C134 C135 H135 119.1 . . ?
C136 C135 H135 119.1 . . ?
C137 C136 C135 119.3(5) . . ?
C137 C136 H136 120.3 . . ?
C135 C136 H136 120.3 . . ?
C134 C138 N13 120.4(4) . . ?
C134 C138 H138 119.8 . . ?
N13 C138 H138 119.8 . . ?
C137 N13A C38A 117.7(9) . . ?
C36A C35A C134 122.5(10) . . ?
C36A C35A H35A 118.7 . . ?
C134 C35A H35A 118.7 . . ?
C137 C36A C35A 120.1(9) . . ?
C137 C36A H36C 119.9 . . ?
C35A C36A H36C 119.9 . . ?
C134 C38A N13A 119.8(10) . . ?
C134 C38A H38A 120.1 . . ?
N13A C38A H38A 120.1 . . ?
C25A C24 C28A 114.8(7) . . ?
C28 C24 C25 117.6(4) . . ?
C25A C24 C23 125.7(4) . . ?
C28 C24 C23 122.5(3) . . ?
C28A C24 C23 119.2(6) . . ?
C25 C24 C23 119.9(3) . . ?
C26A C27 N3A 118.7(6) . . ?
N3 C27 C26 120.9(3) . . ?
C26A C27 C29 123.7(4) . . ?
N3 C27 C29 118.7(3) . . ?
N3A C27 C29 117.6(5) . . ?
C26 C27 C29 120.4(3) . . ?
C27 N3 C28 119.7(4) . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
N3 C28 C24 124.1(5) . . ?
N3 C28 H28 118.0 . . ?
C24 C28 H28 118.0 . . ?
C28A N3A C27 117.5(10) . . ?
C24 C25A C26A 123.8(7) . . ?
C24 C25A H25A 118.1 . . ?
C26A C25A H25A 118.1 . . ?
C27 C26A C25A 122.9(8) . . ?
C27 C26A H26A 118.5 . . ?
C25A C26A H26A 118.5 . . ?
N3A C28A C24 120.6(13) . . ?
N3A C28A H28A 119.7 . . ?
C24 C28A H28A 119.7 . . ?
C18 C17 N2 120.6(3) . . ?
C18A C17 N2A 121.3(5) . . ?
C18A C17 C16 120.2(4) . . ?
C18 C17 C16 119.3(3) . . ?
N2 C17 C16 120.0(3) . . ?
N2A C17 C16 117.5(4) . . ?
C19 C20 C21 118.0(3) . . ?
C19A C20 C21A 115.8(6) . . ?
C19A C20 C22 124.4(5) . . ?
C19 C20 C22 121.6(3) . . ?
C21 C20 C22 120.3(3) . . ?
C21A C20 C22 119.6(5) . . ?
C17 N2 C21 119.9(4) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
N2 C21 C20 119.8(4) . . ?
N2 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21A N2A C17 116.0(7) . . ?
C17 C18A C19A 120.0(8) . . ?
C17 C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20 C19A C18A 123.4(8) . . ?
C20 C19A H19A 118.3 . . ?
C18A C19A H19A 118.3 . . ?
N2A C21A C20 122.3(8) . . ?
N2A C21A H21A 118.9 . . ?
C20 C21A H21A 118.9 . . ?
C128 C127 N12 120.3(3) . . ?
C128 C127 C126 117.2(2) . . ?
N12 C127 C126 122.2(2) . . ?
C131 C130 C129 115.7(3) . . ?
C131 C130 C132 120.6(3) . . ?
C129 C130 C132 123.5(3) . . ?
C131 N12 C127 119.8(3) . . ?
C127 C128 C129 119.5(3) . . ?
C127 C128 H128 120.2 . . ?
C129 C128 H128 120.2 . . ?
C128 C129 C130 123.4(3) . . ?
C128 C129 H129 118.3 . . ?
C130 C129 H129 118.3 . . ?
C130 C131 N12 120.6(4) . . ?
C130 C131 H131 119.7 . . ?
N12 C131 H131 119.7 . . ?
N7 C71 C70A 120.2(5) . . ?
C70B C71 N7A 118.8(8) . . ?
N7 C71 C73 120.4(5) . . ?
C70B C71 C73 117.2(4) . . ?
C70A C71 C73 119.3(3) . . ?
N7A C71 C73 120.8(8) . . ?
C72A C68 C69A 115.4(9) . . ?
C72 C68 C69 115.7(5) . . ?
C72 C68 C67 125.1(5) . . ?
C72A C68 C67 118.3(9) . . ?
C69A C68 C67 123.6(4) . . ?
C69 C68 C67 119.0(3) . . ?
C71 N7 C72 120.8(9) . . ?
C70A C69 C68 118.3(6) . . ?
C70A C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70A C71 119.1(5) . . ?
C69 C70A H70A 120.4 . . ?
C71 C70A H70A 120.4 . . ?
N7 C72 C68 125.2(9) . . ?
N7 C72 H72 117.4 . . ?
C68 C72 H72 117.4 . . ?
C71 C70B C69A 119.5(6) . . ?
C70B C69A C68 123.9(7) . . ?
C72A N7A C71 117.0(15) . . ?
N7A C72A C68 120.9(16) . . ?
O105 C800 N800 105.1(11) . . ?
O104 C801 N801 113.1(11) . . ?

_refine_diff_density_max         3.019
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.243


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 9820 1554 ' '
2 0.161 0.622 0.190 7 -1 ' '
3 0.161 0.378 0.690 7 -1 ' '
4 0.500 0.500 0.498 9820 1554 ' '
5 0.339 0.122 0.310 7 -1 ' '
6 0.339 0.878 0.810 7 -1 ' '
7 0.661 0.122 0.190 7 -1 ' '
8 0.661 0.878 0.690 7 -1 ' '
9 0.839 0.622 0.310 7 -1 ' '
10 0.839 0.378 0.810 7 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The SQUEEZE routine of PLATON was applied to remove any unbound DEF molecules within the channels of the framework.
The total void volume is 19692 angstrom and the total electron count within the unit cell is 3063.
There is therefore 382.9 electrons per asymmetric unit (Z = 8, 3063/8 = 382.9).
The electron count attributed to approximately 7 DEF molecules within the asymmetric unit (382.9/56 = 6.8)
and approximately 1 DEF per L1 ligand (6.8/8 = 0.85).
;
