# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_wa2936
_database_code_depnum_ccdc_archive 'CCDC 2207512'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 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         'C32 H54 B4 Na2 O8'
_chemical_formula_sum            'C32 H54 B4 Na2 O8'
_chemical_formula_weight         655.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5043(6)
_cell_length_b                   10.1028(7)
_cell_length_c                   11.4194(8)
_cell_angle_alpha                84.951(5)
_cell_angle_beta                 81.475(5)
_cell_angle_gamma                62.613(5)
_cell_volume                     962.59(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11702
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11702
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.251
_diffrn_reflns_theta_max         25.646
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3583
_reflns_number_gt                3195
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0600P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3583
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Na1 Na 0.25578(9) 0.58111(10) 0.11903(7) 0.0381(2) Uani 1 1 d . . . . .
B1 B 0.5843(3) 0.5513(3) 0.0853(2) 0.0306(5) Uani 1 1 d . . . . .
H1 H 0.717(3) 0.533(3) 0.071(2) 0.041(6) Uiso 1 1 d . . . . .
B2 B 0.4868(3) 0.6570(3) 0.20785(19) 0.0307(5) Uani 1 1 d . . . . .
O1 O 0.52379(18) 0.75259(17) 0.26096(12) 0.0376(4) Uani 1 1 d . . . . .
O2 O 0.34135(17) 0.66683(17) 0.26412(13) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.5814(2) 0.3903(2) 0.09973(16) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.5043(2) 0.3458(2) 0.02568(17) 0.0300(4) Uani 1 1 d . . . . .
C3 C 0.5055(3) 0.2053(2) 0.0491(2) 0.0417(5) Uani 1 1 d . . . . .
H3 H 0.453595 0.175066 -0.000023 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5782(3) 0.1108(3) 0.1395(2) 0.0515(6) Uani 1 1 d . . . . .
H4 H 0.574992 0.018041 0.153039 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6560(3) 0.1525(3) 0.2104(2) 0.0529(7) Uani 1 1 d . . . . .
H5 H 0.709074 0.087438 0.272167 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6565(3) 0.2895(3) 0.19121(19) 0.0430(5) Uani 1 1 d . . . . .
H6 H 0.709499 0.316954 0.241492 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4145(3) 0.8090(3) 0.36861(18) 0.0396(5) Uani 1 1 d . . . . .
C12 C 0.2679(3) 0.7931(2) 0.34309(19) 0.0398(5) Uani 1 1 d . . . . .
C13 C 0.4996(4) 0.7077(4) 0.4683(2) 0.0668(8) Uani 1 1 d . . . . .
H13A H 0.431229 0.740409 0.543787 0.100 Uiso 1 1 calc R U . . .
H13B H 0.522694 0.604977 0.454274 0.100 Uiso 1 1 calc R U . . .
H13C H 0.599700 0.712402 0.471263 0.100 Uiso 1 1 calc R U . . .
C14 C 0.3828(4) 0.9673(3) 0.3858(3) 0.0681(9) Uani 1 1 d . . . . .
H14A H 0.309180 1.005924 0.458208 0.102 Uiso 1 1 calc R U . . .
H14B H 0.483534 0.969106 0.392478 0.102 Uiso 1 1 calc R U . . .
H14C H 0.335237 1.029597 0.317730 0.102 Uiso 1 1 calc R U . . .
C15 C 0.1774(4) 0.7558(4) 0.4512(3) 0.0642(8) Uani 1 1 d . . . . .
H15A H 0.127582 0.840180 0.504857 0.096 Uiso 1 1 calc R U . . .
H15B H 0.094705 0.736006 0.426335 0.096 Uiso 1 1 calc R U . . .
H15C H 0.251691 0.667313 0.492167 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1548(4) 0.9249(3) 0.2734(3) 0.0683(8) Uani 1 1 d . . . . .
H16A H 0.102208 1.013016 0.323210 0.102 Uiso 1 1 calc R U . . .
H16B H 0.215182 0.945022 0.202948 0.102 Uiso 1 1 calc R U . . .
H16C H 0.073974 0.901728 0.249260 0.102 Uiso 1 1 calc R U . . .
O21 O -0.0067(2) 0.7429(2) 0.09565(18) 0.0650(6) Uani 1 1 d . . . . .
C21 C -0.0426(5) 0.8257(5) -0.0114(3) 0.1038(15) Uani 1 1 d . . . . .
H21A H 0.035492 0.863714 -0.036469 0.156 Uiso 1 1 calc R U . . .
H21B H -0.038424 0.761402 -0.072591 0.156 Uiso 1 1 calc R U . . .
H21C H -0.149906 0.909584 0.000618 0.156 Uiso 1 1 calc R U . . .
O22 O 0.0943(2) 0.4943(2) 0.2376(2) 0.0807(7) Uani 1 1 d . . . . .
C22 C -0.1085(3) 0.6856(4) 0.1375(4) 0.0869(12) Uani 1 1 d . . . . .
H22A H -0.120681 0.635703 0.071635 0.104 Uiso 1 1 calc R U . . .
H22B H -0.214333 0.769507 0.161656 0.104 Uiso 1 1 calc R U . . .
C23 C -0.0656(3) 0.5813(4) 0.2355(3) 0.0620(7) Uani 1 1 d . . . . .
H23A H -0.110017 0.637525 0.309881 0.074 Uiso 1 1 calc R U . . .
H23B H -0.116698 0.515497 0.234088 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1471(5) 0.3829(4) 0.3226(4) 0.0936(12) Uani 1 1 d . . . . .
H24A H 0.264113 0.331172 0.311857 0.140 Uiso 1 1 calc R U . . .
H24B H 0.109201 0.426314 0.401359 0.140 Uiso 1 1 calc R U . . .
H24C H 0.105736 0.311707 0.314955 0.140 Uiso 1 1 calc R U . . .


_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
Na1 O21 2.3099(19) . ?
Na1 O22 2.317(2) . ?
Na1 O2 2.3359(16) . ?
Na1 C2 2.627(2) . ?
Na1 B1 2.678(2) 2_665 ?
Na1 C1 2.780(2) . ?
Na1 C1 2.803(2) 2_665 ?
Na1 C2 2.948(2) 2_665 ?
Na1 B2 2.964(2) . ?
Na1 B1 2.964(2) . ?
Na1 C22 3.100(3) . ?
B1 C1 1.633(3) . ?
B1 C2 1.635(3) 2_665 ?
B1 B2 1.711(3) . ?
B1 H1 1.18(2) . ?
B2 O1 1.379(3) . ?
B2 O2 1.398(3) . ?
O1 C11 1.454(2) . ?
O2 C12 1.457(2) . ?
C1 C6 1.415(3) . ?
C1 C2 1.417(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C14 1.511(3) . ?
C11 C13 1.518(4) . ?
C11 C12 1.545(3) . ?
C12 C15 1.518(3) . ?
C12 C16 1.521(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O21 C22 1.353(3) . ?
O21 C21 1.411(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.364(3) . ?
O22 C24 1.376(4) . ?
C22 C23 1.435(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O21 Na1 O22 71.92(7) . . ?
O21 Na1 O2 110.22(8) . . ?
O22 Na1 O2 100.03(9) . . ?
O21 Na1 C2 142.08(8) . . ?
O22 Na1 C2 106.63(8) . . ?
O2 Na1 C2 107.33(6) . . ?
O21 Na1 B1 110.64(8) . 2_665 ?
O22 Na1 B1 120.29(9) . 2_665 ?
O2 Na1 B1 129.32(6) . 2_665 ?
C2 Na1 B1 35.89(7) . 2_665 ?
O21 Na1 C1 168.91(7) . . ?
O22 Na1 C1 115.62(7) . . ?
O2 Na1 C1 77.28(6) . . ?
C2 Na1 C1 30.21(6) . . ?
B1 Na1 C1 58.87(6) 2_665 . ?
O21 Na1 C1 102.42(7) . 2_665 ?
O22 Na1 C1 151.94(9) . 2_665 ?
O2 Na1 C1 107.56(6) . 2_665 ?
C2 Na1 C1 60.47(6) . 2_665 ?
B1 Na1 C1 34.58(6) 2_665 2_665 ?
C1 Na1 C1 67.01(7) . 2_665 ?
O21 Na1 C2 115.27(7) . 2_665 ?
O22 Na1 C2 172.64(7) . 2_665 ?
O2 Na1 C2 79.27(6) . 2_665 ?
C2 Na1 C2 66.89(7) . 2_665 ?
B1 Na1 C2 56.75(6) 2_665 2_665 ?
C1 Na1 C2 57.03(6) . 2_665 ?
C1 Na1 C2 28.38(6) 2_665 2_665 ?
O21 Na1 B2 126.36(8) . . ?
O22 Na1 B2 124.33(9) . . ?
O2 Na1 B2 27.47(6) . . ?
C2 Na1 B2 86.76(7) . . ?
B1 Na1 B2 102.20(7) 2_665 . ?
C1 Na1 B2 57.35(6) . . ?
C1 Na1 B2 81.69(6) 2_665 . ?
C2 Na1 B2 53.43(6) 2_665 . ?
O21 Na1 B1 143.64(8) . . ?
O22 Na1 B1 141.67(8) . . ?
O2 Na1 B1 60.42(6) . . ?
C2 Na1 B1 57.00(6) . . ?
B1 Na1 B1 68.90(7) 2_665 . ?
C1 Na1 B1 32.84(6) . . ?
C1 Na1 B1 55.38(6) 2_665 . ?
C2 Na1 B1 32.11(6) 2_665 . ?
B2 Na1 B1 33.55(6) . . ?
O21 Na1 C22 23.69(8) . . ?
O22 Na1 C22 49.22(8) . . ?
O2 Na1 C22 116.15(10) . . ?
C2 Na1 C22 132.52(9) . . ?
B1 Na1 C22 113.40(10) 2_665 . ?
C1 Na1 C22 159.50(8) . . ?
C1 Na1 C22 118.80(9) 2_665 . ?
C2 Na1 C22 137.65(8) 2_665 . ?
B2 Na1 C22 140.39(10) . . ?
B1 Na1 C22 167.21(8) . . ?
C1 B1 C2 113.84(16) . 2_665 ?
C1 B1 B2 111.27(16) . . ?
C2 B1 B2 105.17(16) 2_665 . ?
C1 B1 Na1 76.91(10) . 2_665 ?
C2 B1 Na1 70.37(10) 2_665 2_665 ?
B2 B1 Na1 171.82(15) . 2_665 ?
C1 B1 Na1 67.37(10) . . ?
C2 B1 Na1 73.40(10) 2_665 . ?
B2 B1 Na1 73.21(10) . . ?
Na1 B1 Na1 111.10(7) 2_665 . ?
C1 B1 H1 110.0(12) . . ?
C2 B1 H1 107.5(12) 2_665 . ?
B2 B1 H1 108.9(11) . . ?
Na1 B1 H1 67.0(11) 2_665 . ?
Na1 B1 H1 177.2(12) . . ?
O1 B2 O2 109.04(17) . . ?
O1 B2 B1 128.88(18) . . ?
O2 B2 B1 121.86(17) . . ?
O1 B2 Na1 151.85(15) . . ?
O2 B2 Na1 50.41(9) . . ?
B1 B2 Na1 73.24(10) . . ?
B2 O1 C11 109.40(16) . . ?
B2 O2 C12 108.82(16) . . ?
B2 O2 Na1 102.11(12) . . ?
C12 O2 Na1 135.34(13) . . ?
C6 C1 C2 117.38(19) . . ?
C6 C1 B1 119.48(18) . . ?
C2 C1 B1 123.13(17) . . ?
C6 C1 Na1 123.27(13) . . ?
C2 C1 Na1 68.92(10) . . ?
B1 C1 Na1 79.79(11) . . ?
C6 C1 Na1 123.74(14) . 2_665 ?
C2 C1 Na1 81.51(11) . 2_665 ?
B1 C1 Na1 68.51(10) . 2_665 ?
Na1 C1 Na1 112.99(7) . 2_665 ?
C3 C2 C1 118.06(19) . . ?
C3 C2 B1 118.94(18) . 2_665 ?
C1 C2 B1 122.99(17) . 2_665 ?
C3 C2 Na1 117.71(13) . . ?
C1 C2 Na1 80.88(11) . . ?
B1 C2 Na1 73.75(10) 2_665 . ?
C3 C2 Na1 129.18(13) . 2_665 ?
C1 C2 Na1 70.12(11) . 2_665 ?
B1 C2 Na1 74.49(10) 2_665 2_665 ?
Na1 C2 Na1 113.11(7) . 2_665 ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.7(2) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
O1 C11 C14 109.10(19) . . ?
O1 C11 C13 105.7(2) . . ?
C14 C11 C13 110.5(2) . . ?
O1 C11 C12 102.04(15) . . ?
C14 C11 C12 114.5(2) . . ?
C13 C11 C12 114.1(2) . . ?
O2 C12 C15 108.89(19) . . ?
O2 C12 C16 106.49(19) . . ?
C15 C12 C16 110.9(2) . . ?
O2 C12 C11 101.84(16) . . ?
C15 C12 C11 114.6(2) . . ?
C16 C12 C11 113.3(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 O21 C21 113.8(3) . . ?
C22 O21 Na1 113.00(17) . . ?
C21 O21 Na1 119.38(19) . . ?
O21 C21 H21A 109.5 . . ?
O21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O21 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 O22 C24 119.7(3) . . ?
C23 O22 Na1 114.83(17) . . ?
C24 O22 Na1 124.2(2) . . ?
O21 C22 C23 116.9(3) . . ?
C23 C22 Na1 78.46(15) . . ?
O21 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
Na1 C22 H22A 104.3 . . ?
O21 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
Na1 C22 H22B 143.4 . . ?
H22A C22 H22B 107.3 . . ?
O22 C23 C22 115.3(2) . . ?
O22 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
O22 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
O22 C24 H24A 109.5 . . ?
O22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 B2 O1 143.2(2) . . . . ?
C2 B1 B2 O1 -93.1(2) 2_665 . . . ?
Na1 B1 B2 O1 -160.0(2) . . . . ?
C1 B1 B2 O2 -42.8(3) . . . . ?
C2 B1 B2 O2 80.9(2) 2_665 . . . ?
Na1 B1 B2 O2 13.89(18) . . . . ?
C1 B1 B2 Na1 -56.72(13) . . . . ?
C2 B1 B2 Na1 66.99(12) 2_665 . . . ?
O2 B2 O1 C11 10.0(2) . . . . ?
B1 B2 O1 C11 -175.4(2) . . . . ?
Na1 B2 O1 C11 48.4(4) . . . . ?
O1 B2 O2 C12 10.3(2) . . . . ?
B1 B2 O2 C12 -164.69(19) . . . . ?
Na1 B2 O2 C12 -147.33(18) . . . . ?
O1 B2 O2 Na1 157.66(14) . . . . ?
B1 B2 O2 Na1 -17.4(2) . . . . ?
C2 B1 C1 C6 178.91(17) 2_665 . . . ?
B2 B1 C1 C6 -62.5(2) . . . . ?
Na1 B1 C1 C6 117.59(17) 2_665 . . . ?
Na1 B1 C1 C6 -122.58(17) . . . . ?
C2 B1 C1 C2 -2.1(3) 2_665 . . . ?
B2 B1 C1 C2 116.48(19) . . . . ?
Na1 B1 C1 C2 -63.47(16) 2_665 . . . ?
Na1 B1 C1 C2 56.35(16) . . . . ?
C2 B1 C1 Na1 -58.50(14) 2_665 . . . ?
B2 B1 C1 Na1 60.12(14) . . . . ?
Na1 B1 C1 Na1 -119.83(6) 2_665 . . . ?
C2 B1 C1 Na1 61.33(13) 2_665 . . 2_665 ?
B2 B1 C1 Na1 179.95(16) . . . 2_665 ?
Na1 B1 C1 Na1 119.83(6) . . . 2_665 ?
C6 C1 C2 C3 0.9(3) . . . . ?
B1 C1 C2 C3 -178.02(17) . . . . ?
Na1 C1 C2 C3 -116.62(17) . . . . ?
Na1 C1 C2 C3 124.65(16) 2_665 . . . ?
C6 C1 C2 B1 -178.70(17) . . . 2_665 ?
B1 C1 C2 B1 2.3(3) . . . 2_665 ?
Na1 C1 C2 B1 63.75(15) . . . 2_665 ?
Na1 C1 C2 B1 -54.98(16) 2_665 . . 2_665 ?
C6 C1 C2 Na1 117.55(16) . . . . ?
B1 C1 C2 Na1 -61.41(16) . . . . ?
Na1 C1 C2 Na1 -118.73(6) 2_665 . . . ?
C6 C1 C2 Na1 -123.72(17) . . . 2_665 ?
B1 C1 C2 Na1 57.33(15) . . . 2_665 ?
Na1 C1 C2 Na1 118.73(6) . . . 2_665 ?
C1 C2 C3 C4 -0.3(3) . . . . ?
B1 C2 C3 C4 179.36(19) 2_665 . . . ?
Na1 C2 C3 C4 -94.7(2) . . . . ?
Na1 C2 C3 C4 86.1(3) 2_665 . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
B1 C1 C6 C5 178.59(19) . . . . ?
Na1 C1 C6 C5 81.3(2) . . . . ?
Na1 C1 C6 C5 -98.8(2) 2_665 . . . ?
B2 O1 C11 C14 -146.1(2) . . . . ?
B2 O1 C11 C13 95.1(2) . . . . ?
B2 O1 C11 C12 -24.5(2) . . . . ?
B2 O2 C12 C15 -146.0(2) . . . . ?
Na1 O2 C12 C15 82.6(3) . . . . ?
B2 O2 C12 C16 94.3(2) . . . . ?
Na1 O2 C12 C16 -37.0(3) . . . . ?
B2 O2 C12 C11 -24.6(2) . . . . ?
Na1 O2 C12 C11 -155.92(14) . . . . ?
O1 C11 C12 O2 28.9(2) . . . . ?
C14 C11 C12 O2 146.6(2) . . . . ?
C13 C11 C12 O2 -84.5(2) . . . . ?
O1 C11 C12 C15 146.3(2) . . . . ?
C14 C11 C12 C15 -96.0(3) . . . . ?
C13 C11 C12 C15 32.9(3) . . . . ?
O1 C11 C12 C16 -85.0(2) . . . . ?
C14 C11 C12 C16 32.7(3) . . . . ?
C13 C11 C12 C16 161.5(2) . . . . ?
C21 O21 C22 C23 170.6(3) . . . . ?
Na1 O21 C22 C23 30.2(4) . . . . ?
C21 O21 C22 Na1 140.4(3) . . . . ?
C24 O22 C23 C22 -174.8(4) . . . . ?
Na1 O22 C23 C22 17.5(4) . . . . ?
O21 C22 C23 O22 -32.6(5) . . . . ?
Na1 C22 C23 O22 -12.0(3) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_wa2943
_database_code_depnum_ccdc_archive 'CCDC 2207513'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_wa2943              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C34 Check 
RESPONSE: This might point to the disorder that was not resolved due to
low quality of the diffraction data.
;
_vrf_PLAT340_wa2943              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01085 Ang.  
RESPONSE: The reason is rather limited quality of the diffraction data.
;
# 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         'C28 H42 B3 Na O4'
_chemical_formula_sum            'C28 H42 B3 Na O4'
_chemical_formula_weight         498.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6203(8)
_cell_length_b                   16.4732(10)
_cell_length_c                   18.2301(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.025(6)
_cell_angle_gamma                90
_cell_volume                     2889.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31985
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      26.1

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31985
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5111
_reflns_number_gt                3910
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+6.7953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5111
_refine_ls_number_parameters     347
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2655
_refine_ls_wR_factor_gt          0.2288
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.128
_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
Na1 Na 0.2660(3) 0.32302(14) 0.34096(12) 0.0538(6) Uani 1 1 d . . . . .
B1 B 0.6104(8) 0.4179(4) 0.3198(4) 0.0515(17) Uani 1 1 d . . . . .
B2 B 0.4302(9) 0.4396(4) 0.1818(4) 0.0536(18) Uani 1 1 d . . . . .
B3 B 0.6041(8) 0.3166(4) 0.3446(4) 0.0469(15) Uani 1 1 d . . . . .
O1 O 0.4843(5) 0.2683(2) 0.3359(2) 0.0536(11) Uani 1 1 d . . . . .
O2 O 0.7111(5) 0.2701(2) 0.3725(2) 0.0539(11) Uani 1 1 d . . . . .
C1 C 0.4551(7) 0.4505(3) 0.3228(3) 0.0488(15) Uani 1 1 d . . . . .
C2 C 0.3654(7) 0.4557(3) 0.2597(3) 0.0455(14) Uani 1 1 d . . . . .
C3 C 0.2245(8) 0.4765(4) 0.2687(3) 0.0561(16) Uani 1 1 d . . . . .
H3 H 0.166650 0.478399 0.226428 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1669(8) 0.4942(4) 0.3355(4) 0.0620(18) Uani 1 1 d . . . . .
H4 H 0.071477 0.508304 0.339891 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2545(9) 0.4909(4) 0.3978(3) 0.0634(19) Uani 1 1 d . . . . .
H5 H 0.218022 0.503191 0.444953 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3929(8) 0.4697(4) 0.3904(4) 0.0589(18) Uani 1 1 d . . . . .
H6 H 0.448911 0.467999 0.433316 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7184(9) 0.4654(5) 0.3768(4) 0.075(2) Uani 1 1 d . . . . .
H7A H 0.811772 0.442196 0.371961 0.113 Uiso 1 1 calc R U . . .
H7B H 0.721208 0.523281 0.364623 0.113 Uiso 1 1 calc R U . . .
H7C H 0.685803 0.458531 0.427334 0.113 Uiso 1 1 calc R U . . .
C11 C 0.6726(7) 0.4161(3) 0.2371(4) 0.0525(16) Uani 1 1 d . . . . .
C12 C 0.5843(7) 0.4228(4) 0.1744(4) 0.0534(16) Uani 1 1 d . . . . .
C13 C 0.6449(10) 0.4176(4) 0.1035(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.587604 0.421481 0.061199 0.085 Uiso 1 1 calc R U . . .
C14 C 0.7849(11) 0.4071(5) 0.0957(5) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.823688 0.405306 0.047826 0.100 Uiso 1 1 calc R U . . .
C15 C 0.8713(9) 0.3992(4) 0.1556(6) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.968339 0.391277 0.149026 0.097 Uiso 1 1 calc R U . . .
C16 C 0.8148(8) 0.4028(4) 0.2255(5) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.874229 0.396036 0.266712 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3288(10) 0.4439(5) 0.1113(4) 0.081(2) Uani 1 1 d . . . . .
H17A H 0.330540 0.498967 0.090886 0.121 Uiso 1 1 calc R U . . .
H17B H 0.233733 0.430304 0.126173 0.121 Uiso 1 1 calc R U . . .
H17C H 0.360548 0.405238 0.074100 0.121 Uiso 1 1 calc R U . . .
C21 C 0.5225(7) 0.1833(3) 0.3466(3) 0.0489(15) Uani 1 1 d . . . . .
C22 C 0.6524(8) 0.1924(4) 0.3969(3) 0.0543(16) Uani 1 1 d . . . . .
C23 C 0.4029(8) 0.1383(4) 0.3800(4) 0.0619(18) Uani 1 1 d . . . . .
H23A H 0.428806 0.081296 0.387143 0.093 Uiso 1 1 calc R U . . .
H23B H 0.379423 0.162628 0.427453 0.093 Uiso 1 1 calc R U . . .
H23C H 0.322329 0.141484 0.347231 0.093 Uiso 1 1 calc R U . . .
C24 C 0.5608(9) 0.1488(4) 0.2718(4) 0.0651(19) Uani 1 1 d . . . . .
H24A H 0.587041 0.091624 0.277030 0.098 Uiso 1 1 calc R U . . .
H24B H 0.480770 0.153181 0.238703 0.098 Uiso 1 1 calc R U . . .
H24C H 0.639133 0.179413 0.251401 0.098 Uiso 1 1 calc R U . . .
C25 C 0.7631(9) 0.1269(4) 0.3908(4) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.724493 0.074894 0.407018 0.108 Uiso 1 1 calc R U . . .
H25B H 0.793465 0.122396 0.339662 0.108 Uiso 1 1 calc R U . . .
H25C H 0.842599 0.141336 0.421777 0.108 Uiso 1 1 calc R U . . .
C26 C 0.6142(10) 0.2054(5) 0.4778(4) 0.073(2) Uani 1 1 d . . . . .
H26A H 0.574047 0.155322 0.497736 0.109 Uiso 1 1 calc R U . . .
H26B H 0.697968 0.219544 0.505631 0.109 Uiso 1 1 calc R U . . .
H26C H 0.546279 0.249465 0.481775 0.109 Uiso 1 1 calc R U . . .
O31 O 0.1585(5) 0.3016(3) 0.4517(2) 0.0641(13) Uani 1 1 d . . . . .
C32 C 0.2256(9) 0.3080(5) 0.5217(4) 0.073(2) Uani 1 1 d . . . . .
H32A H 0.286706 0.356358 0.522956 0.088 Uiso 1 1 calc R U . . .
H32B H 0.282955 0.259233 0.531204 0.088 Uiso 1 1 calc R U . . .
C33 C 0.1161(11) 0.3152(6) 0.5769(5) 0.095(3) Uani 1 1 d . . . . .
H33A H 0.121270 0.269779 0.612383 0.114 Uiso 1 1 calc R U . . .
H33B H 0.124907 0.367017 0.604060 0.114 Uiso 1 1 calc R U . . .
C34 C -0.0146(12) 0.3126(10) 0.5364(6) 0.150(6) Uani 1 1 d . . . . .
H34A H -0.056861 0.258032 0.540495 0.180 Uiso 0.58(3) 1 calc R U P A 1
H34B H -0.080540 0.352812 0.556823 0.180 Uiso 0.58(3) 1 calc R U P A 1
H34C H -0.054516 0.367739 0.531447 0.180 Uiso 0.42(3) 1 calc R U P A 2
H34D H -0.082845 0.277365 0.561578 0.180 Uiso 0.42(3) 1 calc R U P A 2
C35 C 0.0133(15) 0.3306(14) 0.4625(8) 0.068(5) Uani 0.58(3) 1 d . U P A 1
H35A H 0.006023 0.389648 0.453149 0.082 Uiso 0.58(3) 1 calc R U P A 1
H35B H -0.051808 0.301586 0.429584 0.082 Uiso 0.58(3) 1 calc R U P A 1
C35' C 0.022(2) 0.279(2) 0.4633(12) 0.074(8) Uani 0.42(3) 1 d . U P A 2
H35C H 0.013124 0.218963 0.463138 0.089 Uiso 0.42(3) 1 calc R U P A 2
H35D H -0.039062 0.301518 0.424690 0.089 Uiso 0.42(3) 1 calc R U P A 2
O41 O 0.1420(6) 0.2495(3) 0.2579(2) 0.0733(15) Uani 1 1 d . . . . .
C42 C 0.0246(9) 0.1998(6) 0.2754(4) 0.083(3) Uani 1 1 d . . . . .
H42A H -0.042938 0.230893 0.305161 0.099 Uiso 1 1 calc R U . . .
H42B H 0.054677 0.151776 0.303914 0.099 Uiso 1 1 calc R U . . .
C43 C -0.0398(10) 0.1741(5) 0.2058(5) 0.083(3) Uani 1 1 d . . . . .
H43A H -0.109708 0.213243 0.187539 0.099 Uiso 0.33(5) 1 calc R U P B 1
H43B H -0.080486 0.118933 0.208531 0.099 Uiso 0.33(5) 1 calc R U P B 1
H43C H -0.054783 0.114598 0.206161 0.099 Uiso 0.67(5) 1 calc R U P B 2
H43D H -0.131094 0.200962 0.199721 0.099 Uiso 0.67(5) 1 calc R U P B 2
C44 C 0.112(5) 0.1768(19) 0.1572(18) 0.060(9) Uani 0.33(5) 1 d . U P B 1
H44A H 0.159507 0.123678 0.160027 0.072 Uiso 0.33(5) 1 calc R U P B 1
H44B H 0.092623 0.189198 0.105039 0.072 Uiso 0.33(5) 1 calc R U P B 1
C44' C 0.047(3) 0.1950(11) 0.1489(7) 0.070(5) Uani 0.67(5) 1 d . U P B 2
H44C H 0.002415 0.236518 0.117439 0.084 Uiso 0.67(5) 1 calc R U P B 2
H44D H 0.068338 0.146843 0.118474 0.084 Uiso 0.67(5) 1 calc R U P B 2
C45 C 0.1842(11) 0.2299(8) 0.1844(5) 0.100(3) Uani 1 1 d . . . . .
H45A H 0.178746 0.279334 0.153579 0.120 Uiso 0.33(5) 1 calc R U P B 1
H45B H 0.282213 0.211577 0.184909 0.120 Uiso 0.33(5) 1 calc R U P B 1
H45C H 0.259281 0.188810 0.184333 0.120 Uiso 0.67(5) 1 calc R U P B 2
H45D H 0.216630 0.278859 0.157883 0.120 Uiso 0.67(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O41 2.276(5) . ?
Na1 O1 2.288(5) . ?
Na1 O31 2.296(5) . ?
Na1 C1 2.798(6) . ?
Na1 C2 2.808(6) . ?
Na1 C6 2.853(7) . ?
Na1 C3 2.880(6) . ?
Na1 C5 2.955(7) . ?
Na1 C4 2.979(7) . ?
B1 C1 1.589(10) . ?
B1 C11 1.623(10) . ?
B1 C7 1.663(10) . ?
B1 B3 1.731(9) . ?
B2 C12 1.514(11) . ?
B2 C2 1.574(9) . ?
B2 C17 1.615(11) . ?
B3 O2 1.380(8) . ?
B3 O1 1.409(8) . ?
O1 C21 1.460(7) . ?
O2 C22 1.468(7) . ?
C1 C6 1.406(9) . ?
C1 C2 1.441(8) . ?
C2 C3 1.408(9) . ?
C3 C4 1.371(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.402(10) . ?
C11 C12 1.429(9) . ?
C12 C13 1.420(10) . ?
C13 C14 1.365(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C23 1.498(9) . ?
C21 C24 1.524(8) . ?
C21 C22 1.556(9) . ?
C22 C25 1.519(9) . ?
C22 C26 1.536(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O31 C35' 1.38(2) . ?
O31 C32 1.434(8) . ?
O31 C35 1.489(16) . ?
C32 C33 1.463(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.458(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.405(16) . ?
C34 C35' 1.49(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
O41 C42 1.431(9) . ?
O41 C45 1.437(9) . ?
C42 C43 1.473(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44' 1.376(18) . ?
C43 C44 1.71(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44 C45 1.22(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44' C45 1.58(2) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?

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
O41 Na1 O1 104.1(2) . . ?
O41 Na1 O31 105.5(2) . . ?
O1 Na1 O31 112.89(19) . . ?
O41 Na1 C1 131.4(2) . . ?
O1 Na1 C1 72.21(18) . . ?
O31 Na1 C1 120.8(2) . . ?
O41 Na1 C2 103.95(19) . . ?
O1 Na1 C2 88.45(18) . . ?
O31 Na1 C2 137.5(2) . . ?
C1 Na1 C2 29.79(17) . . ?
O41 Na1 C6 152.2(2) . . ?
O1 Na1 C6 87.4(2) . . ?
O31 Na1 C6 92.6(2) . . ?
C1 Na1 C6 28.79(19) . . ?
C2 Na1 C6 50.36(18) . . ?
O41 Na1 C3 95.1(2) . . ?
O1 Na1 C3 117.1(2) . . ?
O31 Na1 C3 118.3(2) . . ?
C1 Na1 C3 51.4(2) . . ?
C2 Na1 C3 28.63(19) . . ?
C6 Na1 C3 57.3(2) . . ?
O41 Na1 C5 135.3(2) . . ?
O1 Na1 C5 114.7(2) . . ?
O31 Na1 C5 79.52(19) . . ?
C1 Na1 C5 50.5(2) . . ?
C2 Na1 C5 57.98(18) . . ?
C6 Na1 C5 27.5(2) . . ?
C3 Na1 C5 48.21(18) . . ?
O41 Na1 C4 108.3(2) . . ?
O1 Na1 C4 131.8(2) . . ?
O31 Na1 C4 91.7(2) . . ?
C1 Na1 C4 59.6(2) . . ?
C2 Na1 C4 49.80(18) . . ?
C6 Na1 C4 49.1(2) . . ?
C3 Na1 C4 26.99(18) . . ?
C5 Na1 C4 27.6(2) . . ?
C1 B1 C11 112.7(6) . . ?
C1 B1 C7 114.0(6) . . ?
C11 B1 C7 111.0(6) . . ?
C1 B1 B3 106.5(5) . . ?
C11 B1 B3 103.8(5) . . ?
C7 B1 B3 108.2(6) . . ?
C12 B2 C2 120.0(6) . . ?
C12 B2 C17 121.9(6) . . ?
C2 B2 C17 118.1(7) . . ?
O2 B3 O1 109.7(5) . . ?
O2 B3 B1 127.3(6) . . ?
O1 B3 B1 123.0(6) . . ?
B3 O1 C21 108.7(5) . . ?
B3 O1 Na1 121.6(4) . . ?
C21 O1 Na1 127.1(4) . . ?
B3 O2 C22 108.0(5) . . ?
C6 C1 C2 115.6(6) . . ?
C6 C1 B1 120.5(6) . . ?
C2 C1 B1 123.7(6) . . ?
C6 C1 Na1 77.8(4) . . ?
C2 C1 Na1 75.5(3) . . ?
B1 C1 Na1 111.2(4) . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 B2 121.9(6) . . ?
C1 C2 B2 118.2(6) . . ?
C3 C2 Na1 78.5(4) . . ?
C1 C2 Na1 74.7(3) . . ?
B2 C2 Na1 118.7(4) . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 Na1 80.6(4) . . ?
C2 C3 Na1 72.9(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
Na1 C3 H3 118.7 . . ?
C3 C4 C5 117.7(7) . . ?
C3 C4 Na1 72.5(4) . . ?
C5 C4 Na1 75.3(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
Na1 C4 H4 122.5 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 Na1 72.1(4) . . ?
C4 C5 Na1 77.2(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
Na1 C5 H5 122.1 . . ?
C5 C6 C1 123.5(6) . . ?
C5 C6 Na1 80.4(4) . . ?
C1 C6 Na1 73.4(4) . . ?
C5 C6 H6 118.2 . . ?
C1 C6 H6 118.2 . . ?
Na1 C6 H6 118.5 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 118.1(7) . . ?
C16 C11 B1 120.2(7) . . ?
C12 C11 B1 121.5(6) . . ?
C13 C12 C11 118.6(7) . . ?
C13 C12 B2 119.7(7) . . ?
C11 C12 B2 121.6(6) . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.6(9) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 121.9(8) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C21 C23 109.6(5) . . ?
O1 C21 C24 107.4(5) . . ?
C23 C21 C24 111.4(5) . . ?
O1 C21 C22 100.9(4) . . ?
C23 C21 C22 115.1(5) . . ?
C24 C21 C22 111.7(6) . . ?
O2 C22 C25 109.1(6) . . ?
O2 C22 C26 105.2(5) . . ?
C25 C22 C26 109.7(6) . . ?
O2 C22 C21 102.4(4) . . ?
C25 C22 C21 116.8(6) . . ?
C26 C22 C21 112.8(6) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35' O31 C32 108.2(10) . . ?
C32 O31 C35 106.3(7) . . ?
C35' O31 Na1 127.2(9) . . ?
C32 O31 Na1 124.6(4) . . ?
C35 O31 Na1 119.3(6) . . ?
O31 C32 C33 107.1(7) . . ?
O31 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
O31 C32 H32B 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C34 C33 C32 105.6(7) . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 108.4(10) . . ?
C33 C34 C35' 105.1(12) . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C33 C34 H34C 110.7 . . ?
C35' C34 H34C 110.7 . . ?
C33 C34 H34D 110.7 . . ?
C35' C34 H34D 110.7 . . ?
H34C C34 H34D 108.8 . . ?
C34 C35 O31 103.8(11) . . ?
C34 C35 H35A 111.0 . . ?
O31 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
O31 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O31 C35' C34 105.1(15) . . ?
O31 C35' H35C 110.7 . . ?
C34 C35' H35C 110.7 . . ?
O31 C35' H35D 110.7 . . ?
C34 C35' H35D 110.7 . . ?
H35C C35' H35D 108.8 . . ?
C42 O41 C45 107.6(7) . . ?
C42 O41 Na1 124.7(4) . . ?
C45 O41 Na1 126.3(6) . . ?
O41 C42 C43 107.7(7) . . ?
O41 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O41 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C44' C43 C42 108.7(9) . . ?
C42 C43 C44 94.6(14) . . ?
C42 C43 H43A 112.8 . . ?
C44 C43 H43A 112.8 . . ?
C42 C43 H43B 112.8 . . ?
C44 C43 H43B 112.8 . . ?
H43A C43 H43B 110.3 . . ?
C44' C43 H43C 109.9 . . ?
C42 C43 H43C 109.9 . . ?
C44' C43 H43D 109.9 . . ?
C42 C43 H43D 109.9 . . ?
H43C C43 H43D 108.3 . . ?
C45 C44 C43 107.2(19) . . ?
C45 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
C43 C44' C45 106.9(10) . . ?
C43 C44' H44C 110.3 . . ?
C45 C44' H44C 110.3 . . ?
C43 C44' H44D 110.3 . . ?
C45 C44' H44D 110.3 . . ?
H44C C44' H44D 108.6 . . ?
C44 C45 O41 112.1(15) . . ?
O41 C45 C44' 103.1(9) . . ?
C44 C45 H45A 109.2 . . ?
O41 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
O41 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
O41 C45 H45C 111.1 . . ?
C44' C45 H45C 111.1 . . ?
O41 C45 H45D 111.1 . . ?
C44' C45 H45D 111.1 . . ?
H45C C45 H45D 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 B3 O2 -157.4(6) . . . . ?
C11 B1 B3 O2 83.5(8) . . . . ?
C7 B1 B3 O2 -34.5(9) . . . . ?
C1 B1 B3 O1 25.1(8) . . . . ?
C11 B1 B3 O1 -94.0(7) . . . . ?
C7 B1 B3 O1 148.0(6) . . . . ?
O2 B3 O1 C21 -10.3(7) . . . . ?
B1 B3 O1 C21 167.6(6) . . . . ?
O2 B3 O1 Na1 152.6(4) . . . . ?
B1 B3 O1 Na1 -29.5(8) . . . . ?
O1 B3 O2 C22 -11.6(7) . . . . ?
B1 B3 O2 C22 170.6(6) . . . . ?
C11 B1 C1 C6 -168.8(6) . . . . ?
C7 B1 C1 C6 -41.2(8) . . . . ?
B3 B1 C1 C6 78.0(7) . . . . ?
C11 B1 C1 C2 16.9(8) . . . . ?
C7 B1 C1 C2 144.5(6) . . . . ?
B3 B1 C1 C2 -96.3(7) . . . . ?
C11 B1 C1 Na1 103.2(5) . . . . ?
C7 B1 C1 Na1 -129.1(5) . . . . ?
B3 B1 C1 Na1 -9.9(6) . . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
B1 C1 C2 C3 172.8(5) . . . . ?
Na1 C1 C2 C3 66.7(5) . . . . ?
C6 C1 C2 B2 176.8(6) . . . . ?
B1 C1 C2 B2 -8.6(8) . . . . ?
Na1 C1 C2 B2 -114.7(5) . . . . ?
C6 C1 C2 Na1 -68.5(5) . . . . ?
B1 C1 C2 Na1 106.1(5) . . . . ?
C12 B2 C2 C3 176.0(6) . . . . ?
C17 B2 C2 C3 -2.4(9) . . . . ?
C12 B2 C2 C1 -2.6(8) . . . . ?
C17 B2 C2 C1 179.0(6) . . . . ?
C12 B2 C2 Na1 -89.9(6) . . . . ?
C17 B2 C2 Na1 91.7(6) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
B2 C2 C3 C4 -177.1(6) . . . . ?
Na1 C2 C3 C4 66.1(6) . . . . ?
C1 C2 C3 Na1 -64.7(5) . . . . ?
B2 C2 C3 Na1 116.7(5) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
Na1 C3 C4 C5 62.1(6) . . . . ?
C2 C3 C4 Na1 -62.4(5) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
Na1 C4 C5 C6 60.2(6) . . . . ?
C3 C4 C5 Na1 -60.6(6) . . . . ?
C4 C5 C6 C1 0.0(10) . . . . ?
Na1 C5 C6 C1 62.7(6) . . . . ?
C4 C5 C6 Na1 -62.7(6) . . . . ?
C2 C1 C6 C5 1.1(9) . . . . ?
B1 C1 C6 C5 -173.6(6) . . . . ?
Na1 C1 C6 C5 -66.0(6) . . . . ?
C2 C1 C6 Na1 67.2(5) . . . . ?
B1 C1 C6 Na1 -107.6(5) . . . . ?
C1 B1 C11 C16 168.8(6) . . . . ?
C7 B1 C11 C16 39.6(8) . . . . ?
B3 B1 C11 C16 -76.4(7) . . . . ?
C1 B1 C11 C12 -15.2(8) . . . . ?
C7 B1 C11 C12 -144.5(6) . . . . ?
B3 B1 C11 C12 99.6(7) . . . . ?
C16 C11 C12 C13 -1.6(9) . . . . ?
B1 C11 C12 C13 -177.6(6) . . . . ?
C16 C11 C12 B2 -178.2(6) . . . . ?
B1 C11 C12 B2 5.7(9) . . . . ?
C2 B2 C12 C13 -172.7(6) . . . . ?
C17 B2 C12 C13 5.6(10) . . . . ?
C2 B2 C12 C11 3.9(9) . . . . ?
C17 B2 C12 C11 -177.8(6) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
B2 C12 C13 C14 176.3(7) . . . . ?
C12 C13 C14 C15 1.7(12) . . . . ?
C13 C14 C15 C16 -0.7(12) . . . . ?
C14 C15 C16 C11 -1.4(11) . . . . ?
C12 C11 C16 C15 2.5(10) . . . . ?
B1 C11 C16 C15 178.6(6) . . . . ?
B3 O1 C21 C23 147.7(5) . . . . ?
Na1 O1 C21 C23 -13.9(7) . . . . ?
B3 O1 C21 C24 -91.2(6) . . . . ?
Na1 O1 C21 C24 107.2(5) . . . . ?
B3 O1 C21 C22 25.8(6) . . . . ?
Na1 O1 C21 C22 -135.8(4) . . . . ?
B3 O2 C22 C25 151.3(6) . . . . ?
B3 O2 C22 C26 -91.1(6) . . . . ?
B3 O2 C22 C21 27.0(6) . . . . ?
O1 C21 C22 O2 -31.3(6) . . . . ?
C23 C21 C22 O2 -149.2(5) . . . . ?
C24 C21 C22 O2 82.5(6) . . . . ?
O1 C21 C22 C25 -150.3(5) . . . . ?
C23 C21 C22 C25 91.8(7) . . . . ?
C24 C21 C22 C25 -36.5(7) . . . . ?
O1 C21 C22 C26 81.2(6) . . . . ?
C23 C21 C22 C26 -36.7(8) . . . . ?
C24 C21 C22 C26 -165.0(5) . . . . ?
C35' O31 C32 C33 -18.8(18) . . . . ?
C35 O31 C32 C33 17.3(12) . . . . ?
Na1 O31 C32 C33 162.7(6) . . . . ?
O31 C32 C33 C34 0.1(12) . . . . ?
C32 C33 C34 C35 -18.7(17) . . . . ?
C32 C33 C34 C35' 17(2) . . . . ?
C33 C34 C35 O31 28.9(19) . . . . ?
C32 O31 C35 C34 -28.5(17) . . . . ?
Na1 O31 C35 C34 -176.1(10) . . . . ?
C32 O31 C35' C34 29(3) . . . . ?
Na1 O31 C35' C34 -152.2(11) . . . . ?
C33 C34 C35' O31 -29(3) . . . . ?
C45 O41 C42 C43 -22.3(10) . . . . ?
Na1 O41 C42 C43 170.6(5) . . . . ?
O41 C42 C43 C44' 9.8(15) . . . . ?
O41 C42 C43 C44 29.1(15) . . . . ?
C42 C43 C44 C45 -31(3) . . . . ?
C42 C43 C44' C45 5.4(18) . . . . ?
C43 C44 C45 O41 20(3) . . . . ?
C42 O41 C45 C44 -1(3) . . . . ?
Na1 O41 C45 C44 166(2) . . . . ?
C42 O41 C45 C44' 24.3(12) . . . . ?
Na1 O41 C45 C44' -168.8(9) . . . . ?
C43 C44' C45 O41 -18.4(18) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_wa2804
_database_code_depnum_ccdc_archive 'CCDC 2207519'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT234_wa2804              
;
PROBLEM: Large Hirshfeld Difference C74      --C73'     .       0.26 Ang.  
RESPONSE: These atoms belong to the disordered group.
;
_vrf_PLAT910_wa2804              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# 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         'C40 H68 B2 Li2 O6'
_chemical_formula_sum            'C40 H68 B2 Li2 O6'
_chemical_formula_weight         680.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   13.1281(9)
_cell_length_b                   16.9849(16)
_cell_length_c                   18.6450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4157.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14105
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17711
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7334
_reflns_number_gt                4784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 1394 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7334
_refine_ls_number_parameters     546
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.040
_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
B1 B 0.2994(4) 0.4516(3) 0.5071(3) 0.0390(12) Uani 1 1 d . . . . .
B2 B 0.4862(4) 0.5465(4) 0.4317(3) 0.0445(13) Uani 1 1 d . . . . .
C1 C 0.3818(3) 0.5054(3) 0.5516(2) 0.0368(10) Uani 1 1 d . . . . .
C2 C 0.4646(3) 0.5460(3) 0.5190(2) 0.0399(11) Uani 1 1 d . . . . .
C3 C 0.5319(4) 0.5868(3) 0.5640(3) 0.0544(14) Uani 1 1 d . . . . .
H3 H 0.586822 0.614940 0.542877 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5218(5) 0.5878(4) 0.6383(3) 0.0675(18) Uani 1 1 d . . . . .
H4 H 0.570089 0.614947 0.667076 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4416(4) 0.5492(4) 0.6696(3) 0.0636(16) Uani 1 1 d . . . . .
H5 H 0.433152 0.549619 0.720189 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3735(4) 0.5098(3) 0.6265(2) 0.0510(13) Uani 1 1 d . . . . .
H6 H 0.317640 0.484054 0.648796 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3077(4) 0.3605(3) 0.5357(3) 0.0559(13) Uani 1 1 d . . . . .
H7A H 0.258862 0.327574 0.509606 0.084 Uiso 1 1 calc R U . . .
H7B H 0.376853 0.340749 0.527525 0.084 Uiso 1 1 calc R U . . .
H7C H 0.292269 0.358698 0.587130 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1808(4) 0.4819(3) 0.5245(3) 0.0523(13) Uani 1 1 d . . . . .
H8A H 0.172567 0.536418 0.508157 0.078 Uiso 1 1 calc R U . . .
H8B H 0.132136 0.448069 0.499257 0.078 Uiso 1 1 calc R U . . .
H8C H 0.168142 0.479124 0.576225 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3208(4) 0.4534(3) 0.4203(3) 0.0439(12) Uani 1 1 d . . . . .
C12 C 0.4029(4) 0.4930(3) 0.3881(2) 0.0434(12) Uani 1 1 d . . . . .
C13 C 0.4139(4) 0.4861(4) 0.3129(3) 0.0570(14) Uani 1 1 d . . . . .
H13 H 0.468582 0.513147 0.290361 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3496(6) 0.4422(4) 0.2708(3) 0.0706(19) Uani 1 1 d . . . . .
H14 H 0.360748 0.438472 0.220555 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2685(6) 0.4035(4) 0.3022(3) 0.0720(18) Uani 1 1 d . . . . .
H15 H 0.222997 0.373163 0.273823 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2544(5) 0.4095(3) 0.3761(3) 0.0601(15) Uani 1 1 d . . . . .
H16 H 0.198153 0.383192 0.397399 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6013(4) 0.5128(4) 0.4159(3) 0.0595(15) Uani 1 1 d . . . . .
H17A H 0.651253 0.544738 0.441921 0.089 Uiso 1 1 calc R U . . .
H17B H 0.605951 0.457946 0.431995 0.089 Uiso 1 1 calc R U . . .
H17C H 0.615448 0.515452 0.364333 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4820(4) 0.6397(3) 0.4019(3) 0.0581(14) Uani 1 1 d . . . . .
H18A H 0.531882 0.671536 0.428062 0.087 Uiso 1 1 calc R U . . .
H18B H 0.497982 0.640750 0.350532 0.087 Uiso 1 1 calc R U . . .
H18C H 0.413586 0.661238 0.409587 0.087 Uiso 1 1 calc R U . . .
Li1 Li 0.3018(6) 0.5913(5) 0.4631(4) 0.050(2) Uani 1 1 d . U . . .
O21 O 0.2084(3) 0.6352(2) 0.38870(17) 0.0588(10) Uani 1 1 d . U . . .
C22 C 0.1218(5) 0.6828(5) 0.4010(3) 0.080(2) Uani 1 1 d . U . . .
H22A H 0.141092 0.734172 0.422120 0.096 Uiso 0.70(4) 1 calc R U P A 1
H22B H 0.072460 0.656281 0.433068 0.096 Uiso 0.70(4) 1 calc R U P A 1
H22C H 0.143368 0.737957 0.409113 0.096 Uiso 0.30(4) 1 calc R U P A 2
H22D H 0.085682 0.664363 0.444470 0.096 Uiso 0.30(4) 1 calc R U P A 2
C23 C 0.078(2) 0.6931(17) 0.3252(13) 0.115(7) Uani 0.70(4) 1 d . U P A 1
H23A H 0.017377 0.658945 0.319368 0.138 Uiso 0.70(4) 1 calc R U P A 1
H23B H 0.056425 0.748386 0.318195 0.138 Uiso 0.70(4) 1 calc R U P A 1
C24 C 0.1456(12) 0.6747(13) 0.2780(9) 0.072(4) Uani 0.70(4) 1 d . U P A 1
H24A H 0.186013 0.721403 0.263966 0.087 Uiso 0.70(4) 1 calc R U P A 1
H24B H 0.113223 0.652172 0.234648 0.087 Uiso 0.70(4) 1 calc R U P A 1
C23' C 0.053(3) 0.679(3) 0.339(3) 0.061(8) Uani 0.30(4) 1 d . U P A 2
H23C H 0.031054 0.732725 0.324225 0.073 Uiso 0.30(4) 1 calc R U P A 2
H23D H -0.008576 0.647567 0.350162 0.073 Uiso 0.30(4) 1 calc R U P A 2
C24' C 0.114(4) 0.641(3) 0.282(2) 0.092(11) Uani 0.30(4) 1 d . U P A 2
H24C H 0.127691 0.679319 0.243054 0.111 Uiso 0.30(4) 1 calc R U P A 2
H24D H 0.076682 0.595913 0.261917 0.111 Uiso 0.30(4) 1 calc R U P A 2
C25 C 0.2116(6) 0.6146(5) 0.3146(3) 0.094(2) Uani 1 1 d . U . . .
H25A H 0.184549 0.560799 0.306932 0.112 Uiso 0.70(4) 1 calc R U P A 1
H25B H 0.282222 0.616922 0.296093 0.112 Uiso 0.70(4) 1 calc R U P A 1
H25C H 0.219178 0.556895 0.308995 0.112 Uiso 0.30(4) 1 calc R U P A 2
H25D H 0.269930 0.640672 0.290771 0.112 Uiso 0.30(4) 1 calc R U P A 2
O31 O 0.2734(3) 0.6824(2) 0.53055(17) 0.0502(9) Uani 1 1 d . U . . .
C32 C 0.3390(6) 0.7494(4) 0.5355(4) 0.083(2) Uani 1 1 d . U . . .
H32A H 0.341039 0.778040 0.489239 0.100 Uiso 1 1 calc R U . . .
H32B H 0.409147 0.732950 0.548071 0.100 Uiso 1 1 calc R U . . .
C33 C 0.2949(6) 0.8004(4) 0.5932(4) 0.086(2) Uani 1 1 d . U . . .
H33A H 0.348861 0.830464 0.618310 0.103 Uiso 1 1 calc R U . . .
H33B H 0.244250 0.837695 0.573415 0.103 Uiso 1 1 calc R U . . .
C34 C 0.2465(6) 0.7431(4) 0.6416(3) 0.082(2) Uani 1 1 d . U . . .
H34A H 0.188236 0.767249 0.667124 0.098 Uiso 1 1 calc R U . . .
H34B H 0.295917 0.723248 0.677343 0.098 Uiso 1 1 calc R U . . .
C35 C 0.2111(5) 0.6779(4) 0.5936(3) 0.0672(16) Uani 1 1 d . U . . .
H35A H 0.219616 0.626299 0.617474 0.081 Uiso 1 1 calc R U . . .
H35B H 0.138350 0.684920 0.581116 0.081 Uiso 1 1 calc R U . . .
Li2 Li 0.8733(8) 0.4071(6) 0.5698(5) 0.057(2) Uani 1 1 d . U . . .
O41 O 0.7465(3) 0.3615(2) 0.6002(2) 0.0675(11) Uani 1 1 d . U . . .
C42 C 0.735(2) 0.3084(18) 0.6567(18) 0.090(8) Uani 0.51(3) 1 d . U P B 1
H42A H 0.764846 0.330878 0.701005 0.108 Uiso 0.51(3) 1 calc R U P B 1
H42B H 0.771535 0.258855 0.645529 0.108 Uiso 0.51(3) 1 calc R U P B 1
C43 C 0.6238(18) 0.292(2) 0.6680(17) 0.096(7) Uani 0.51(3) 1 d . U P B 1
H43A H 0.602733 0.242623 0.643552 0.115 Uiso 0.51(3) 1 calc R U P B 1
H43B H 0.606947 0.287919 0.719633 0.115 Uiso 0.51(3) 1 calc R U P B 1
C44 C 0.5765(19) 0.3607(17) 0.6352(14) 0.087(6) Uani 0.51(3) 1 d . U P B 1
H44A H 0.577847 0.406937 0.667538 0.104 Uiso 0.51(3) 1 calc R U P B 1
H44B H 0.505627 0.350097 0.619907 0.104 Uiso 0.51(3) 1 calc R U P B 1
C42' C 0.737(4) 0.334(3) 0.6736(18) 0.110(10) Uani 0.49(3) 1 d . U P B 2
H42C H 0.764083 0.280258 0.678444 0.132 Uiso 0.49(3) 1 calc R U P B 2
H42D H 0.774449 0.369417 0.706572 0.132 Uiso 0.49(3) 1 calc R U P B 2
C43' C 0.631(2) 0.336(2) 0.6898(13) 0.101(8) Uani 0.49(3) 1 d . U P B 2
H43C H 0.610135 0.386335 0.711383 0.122 Uiso 0.49(3) 1 calc R U P B 2
H43D H 0.611775 0.292098 0.722605 0.122 Uiso 0.49(3) 1 calc R U P B 2
C44' C 0.580(2) 0.324(3) 0.6105(17) 0.109(8) Uani 0.49(3) 1 d . U P B 2
H44C H 0.580570 0.267873 0.594964 0.131 Uiso 0.49(3) 1 calc R U P B 2
H44D H 0.509083 0.344206 0.608284 0.131 Uiso 0.49(3) 1 calc R U P B 2
C45 C 0.6492(6) 0.3710(6) 0.5704(4) 0.103(3) Uani 1 1 d . U . . .
H45A H 0.635850 0.330598 0.533297 0.124 Uiso 0.51(3) 1 calc R U P B 1
H45B H 0.641513 0.423866 0.548732 0.124 Uiso 0.51(3) 1 calc R U P B 1
H45C H 0.649452 0.354382 0.519513 0.124 Uiso 0.49(3) 1 calc R U P B 2
H45D H 0.628494 0.426984 0.572687 0.124 Uiso 0.49(3) 1 calc R U P B 2
O51 O 0.8745(3) 0.5104(2) 0.6137(2) 0.0655(10) Uani 1 1 d . U . . .
C52 C 0.8124(11) 0.5280(8) 0.6776(8) 0.073(4) Uani 0.66(2) 1 d . U P C 1
H52A H 0.739163 0.519257 0.667588 0.087 Uiso 0.66(2) 1 calc R U P C 1
H52B H 0.832865 0.494231 0.718428 0.087 Uiso 0.66(2) 1 calc R U P C 1
C53 C 0.8315(16) 0.6088(12) 0.6931(13) 0.107(6) Uani 0.66(2) 1 d . U P C 1
H53A H 0.840252 0.615769 0.745458 0.128 Uiso 0.66(2) 1 calc R U P C 1
H53B H 0.772686 0.641019 0.677613 0.128 Uiso 0.66(2) 1 calc R U P C 1
C52' C 0.7857(15) 0.5544(18) 0.633(3) 0.096(9) Uani 0.34(2) 1 d . U P C 2
H52C H 0.746709 0.525706 0.670037 0.116 Uiso 0.34(2) 1 calc R U P C 2
H52D H 0.741368 0.561188 0.590363 0.116 Uiso 0.34(2) 1 calc R U P C 2
C53' C 0.817(2) 0.6330(17) 0.661(2) 0.073(8) Uani 0.34(2) 1 d . U P C 2
H53C H 0.786180 0.675615 0.632029 0.088 Uiso 0.34(2) 1 calc R U P C 2
H53D H 0.795734 0.639247 0.711412 0.088 Uiso 0.34(2) 1 calc R U P C 2
C54 C 0.9246(6) 0.6354(4) 0.6554(4) 0.085(2) Uani 1 1 d . U . . .
H54A H 0.914134 0.687741 0.633185 0.102 Uiso 0.66(2) 1 calc R U P C 1
H54B H 0.983198 0.638317 0.688697 0.102 Uiso 0.66(2) 1 calc R U P C 1
H54C H 0.957877 0.621437 0.701293 0.102 Uiso 0.34(2) 1 calc R U P C 2
H54D H 0.948975 0.687687 0.639340 0.102 Uiso 0.34(2) 1 calc R U P C 2
C55 C 0.9411(7) 0.5747(4) 0.6003(5) 0.103(3) Uani 1 1 d . U . . .
H55A H 0.927578 0.596883 0.552169 0.124 Uiso 1 1 calc R U . . .
H55B H 1.012749 0.556530 0.601778 0.124 Uiso 1 1 calc R U . . .
O61 O 0.8847(3) 0.4133(2) 0.4668(2) 0.0648(10) Uani 1 1 d . U . . .
C62 C 0.922(2) 0.3460(9) 0.4261(9) 0.085(6) Uani 0.48(3) 1 d . U P D 1
H62A H 0.991445 0.331350 0.441411 0.102 Uiso 0.48(3) 1 calc R U P D 1
H62B H 0.876339 0.300029 0.432322 0.102 Uiso 0.48(3) 1 calc R U P D 1
C63 C 0.921(3) 0.3723(19) 0.3531(15) 0.105(8) Uani 0.48(3) 1 d . U P D 1
H63A H 0.872536 0.340461 0.324980 0.126 Uiso 0.48(3) 1 calc R U P D 1
H63B H 0.990019 0.365038 0.332048 0.126 Uiso 0.48(3) 1 calc R U P D 1
C62' C 0.8402(19) 0.3535(9) 0.4166(7) 0.080(6) Uani 0.52(3) 1 d . U P D 2
H62C H 0.868593 0.300698 0.427070 0.096 Uiso 0.52(3) 1 calc R U P D 2
H62D H 0.765313 0.351161 0.422489 0.096 Uiso 0.52(3) 1 calc R U P D 2
C63' C 0.865(2) 0.376(2) 0.3466(15) 0.109(8) Uani 0.52(3) 1 d . U P D 2
H63C H 0.805482 0.368716 0.314552 0.131 Uiso 0.52(3) 1 calc R U P D 2
H63D H 0.922005 0.343728 0.328234 0.131 Uiso 0.52(3) 1 calc R U P D 2
C64 C 0.8927(10) 0.4555(7) 0.3495(4) 0.132(4) Uani 1 1 d . U . . .
H64A H 0.940268 0.485553 0.318648 0.158 Uiso 0.48(3) 1 calc R U P D 1
H64B H 0.822539 0.461947 0.331003 0.158 Uiso 0.48(3) 1 calc R U P D 1
H64C H 0.841271 0.487826 0.324182 0.158 Uiso 0.52(3) 1 calc R U P D 2
H64D H 0.959176 0.463092 0.325340 0.158 Uiso 0.52(3) 1 calc R U P D 2
C65 C 0.9000(5) 0.4805(4) 0.4237(3) 0.0708(17) Uani 1 1 d . U . . .
H65A H 0.968003 0.503547 0.433174 0.085 Uiso 1 1 calc R U . . .
H65B H 0.847648 0.520819 0.434223 0.085 Uiso 1 1 calc R U . . .
O71 O 0.9729(3) 0.3382(2) 0.6105(2) 0.0692(11) Uani 1 1 d . U . . .
C72 C 1.0380(7) 0.3514(4) 0.6699(4) 0.097(3) Uani 1 1 d . U . . .
H72A H 0.996971 0.364145 0.712932 0.116 Uiso 0.62(4) 1 calc R U P E 1
H72B H 1.083719 0.396450 0.659900 0.116 Uiso 0.62(4) 1 calc R U P E 1
H72C H 1.006220 0.387281 0.705294 0.116 Uiso 0.38(4) 1 calc R U P E 2
H72D H 1.104293 0.373520 0.654590 0.116 Uiso 0.38(4) 1 calc R U P E 2
C73 C 1.0998(17) 0.2786(13) 0.6832(15) 0.097(6) Uani 0.62(4) 1 d . U P E 1
H73A H 1.169626 0.284003 0.663763 0.116 Uiso 0.62(4) 1 calc R U P E 1
H73B H 1.103767 0.266307 0.735053 0.116 Uiso 0.62(4) 1 calc R U P E 1
C73' C 1.050(4) 0.2698(19) 0.6999(15) 0.090(10) Uani 0.38(4) 1 d . U P E 2
H73C H 1.117403 0.264218 0.723182 0.108 Uiso 0.38(4) 1 calc R U P E 2
H73D H 0.996557 0.259245 0.736040 0.108 Uiso 0.38(4) 1 calc R U P E 2
C74 C 1.0416(10) 0.2180(6) 0.6441(6) 0.139(4) Uani 1 1 d . U . . .
H74A H 1.087617 0.176692 0.625235 0.167 Uiso 0.62(4) 1 calc R U P E 1
H74B H 0.990470 0.193069 0.675810 0.167 Uiso 0.62(4) 1 calc R U P E 1
H74C H 1.000390 0.171822 0.658476 0.167 Uiso 0.38(4) 1 calc R U P E 2
H74D H 1.109841 0.199402 0.629047 0.167 Uiso 0.38(4) 1 calc R U P E 2
C75 C 0.9937(8) 0.2589(6) 0.5874(6) 0.132(4) Uani 1 1 d . U . . .
H75A H 0.929299 0.232165 0.574272 0.159 Uiso 1 1 calc R U . . .
H75B H 1.038585 0.259541 0.544790 0.159 Uiso 1 1 calc R U . . .


_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
B1 C7 1.641(8) . ?
B1 C1 1.641(7) . ?
B1 C11 1.644(7) . ?
B1 C8 1.672(7) . ?
B1 Li1 2.510(11) . ?
B2 C12 1.637(8) . ?
B2 C17 1.643(8) . ?
B2 C2 1.652(7) . ?
B2 C18 1.679(8) . ?
B2 Li1 2.604(10) . ?
C1 C6 1.403(6) . ?
C1 C2 1.424(6) . ?
C1 Li1 2.439(9) . ?
C2 C3 1.402(7) . ?
C2 Li1 2.498(9) . ?
C3 C4 1.392(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.405(7) . ?
C11 C16 1.413(7) . ?
C11 Li1 2.486(10) . ?
C12 C13 1.415(7) . ?
C12 Li1 2.551(9) . ?
C13 C14 1.373(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Li1 O21 1.997(8) . ?
Li1 O31 2.029(9) . ?
O21 C22 1.415(7) . ?
O21 C25 1.426(7) . ?
C22 C23' 1.47(5) . ?
C22 C23 1.54(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.29(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.503(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23' C24' 1.48(6) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25 1.49(4) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
O31 C32 1.430(7) . ?
O31 C35 1.434(6) . ?
C32 C33 1.499(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.471(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.497(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Li2 O71 1.912(11) . ?
Li2 O41 1.921(10) . ?
Li2 O61 1.929(9) . ?
Li2 O51 1.936(10) . ?
O41 C42 1.40(3) . ?
O41 C45 1.403(8) . ?
O41 C42' 1.45(4) . ?
C42 C43 1.50(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.46(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.55(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C42' C43' 1.42(5) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' C44' 1.64(5) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' C45 1.43(3) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
O51 C55 1.421(8) . ?
O51 C52' 1.430(19) . ?
O51 C52 1.475(11) . ?
C52 C53 1.42(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.481(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52' C53' 1.49(4) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54 1.41(3) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54 C55 1.470(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.411(7) . ?
O61 C62 1.456(16) . ?
O61 C62' 1.500(15) . ?
C62 C63 1.43(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.46(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62' C63' 1.40(3) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64 1.40(3) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64 C65 1.450(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C72 1.417(8) . ?
O71 C75 1.441(9) . ?
C72 C73 1.50(2) . ?
C72 C73' 1.50(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C73 C74 1.47(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73' C74 1.37(3) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74 C75 1.412(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?

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
C7 B1 C1 108.5(4) . . ?
C7 B1 C11 109.1(4) . . ?
C1 B1 C11 112.0(4) . . ?
C7 B1 C8 106.8(4) . . ?
C1 B1 C8 110.1(4) . . ?
C11 B1 C8 110.1(4) . . ?
C7 B1 Li1 175.5(4) . . ?
C1 B1 Li1 68.3(3) . . ?
C11 B1 Li1 70.0(3) . . ?
C8 B1 Li1 77.5(3) . . ?
C12 B2 C17 109.4(4) . . ?
C12 B2 C2 111.8(4) . . ?
C17 B2 C2 109.4(4) . . ?
C12 B2 C18 109.7(4) . . ?
C17 B2 C18 107.4(4) . . ?
C2 B2 C18 109.0(4) . . ?
C12 B2 Li1 69.7(3) . . ?
C17 B2 Li1 175.8(4) . . ?
C2 B2 Li1 67.7(3) . . ?
C18 B2 Li1 76.6(4) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 B1 118.8(4) . . ?
C2 C1 B1 123.8(4) . . ?
C6 C1 Li1 127.5(4) . . ?
C2 C1 Li1 75.5(3) . . ?
B1 C1 Li1 73.0(3) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 B2 118.6(4) . . ?
C1 C2 B2 123.6(4) . . ?
C3 C2 Li1 129.6(4) . . ?
C1 C2 Li1 71.0(3) . . ?
B2 C2 Li1 74.6(3) . . ?
C4 C3 C2 122.8(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 123.9(5) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B1 C8 H8A 109.5 . . ?
B1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
B1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 B1 124.1(4) . . ?
C16 C11 B1 117.4(5) . . ?
C12 C11 Li1 76.4(4) . . ?
C16 C11 Li1 128.5(4) . . ?
B1 C11 Li1 71.6(3) . . ?
C11 C12 C13 117.5(5) . . ?
C11 C12 B2 124.5(4) . . ?
C13 C12 B2 118.0(5) . . ?
C11 C12 Li1 71.3(3) . . ?
C13 C12 Li1 130.6(4) . . ?
B2 C12 Li1 73.3(3) . . ?
C14 C13 C12 123.3(6) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 122.2(6) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B2 C18 H18A 109.5 . . ?
B2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
B2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O21 Li1 O31 91.9(4) . . ?
O21 Li1 C1 163.3(5) . . ?
O31 Li1 C1 96.7(3) . . ?
O21 Li1 C11 100.9(4) . . ?
O31 Li1 C11 159.4(5) . . ?
C1 Li1 C11 67.1(3) . . ?
O21 Li1 C2 158.4(5) . . ?
O31 Li1 C2 97.7(3) . . ?
C1 Li1 C2 33.50(18) . . ?
C11 Li1 C2 76.0(3) . . ?
O21 Li1 B1 124.9(4) . . ?
O31 Li1 B1 121.1(4) . . ?
C1 Li1 B1 38.7(2) . . ?
C11 Li1 B1 38.4(2) . . ?
C2 Li1 B1 65.4(3) . . ?
O21 Li1 C12 100.6(3) . . ?
O31 Li1 C12 159.2(4) . . ?
C1 Li1 C12 75.9(3) . . ?
C11 Li1 C12 32.37(19) . . ?
C2 Li1 C12 65.3(2) . . ?
B1 Li1 C12 64.4(3) . . ?
O21 Li1 B2 121.6(4) . . ?
O31 Li1 B2 122.2(4) . . ?
C1 Li1 B2 65.0(3) . . ?
C11 Li1 B2 63.9(3) . . ?
C2 Li1 B2 37.7(2) . . ?
B1 Li1 B2 79.0(3) . . ?
C12 Li1 B2 37.0(2) . . ?
C22 O21 C25 108.7(4) . . ?
C22 O21 Li1 126.5(4) . . ?
C25 O21 Li1 124.3(4) . . ?
O21 C22 C23' 110(2) . . ?
O21 C22 C23 102.5(9) . . ?
O21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
O21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
O21 C22 H22C 109.6 . . ?
C23' C22 H22C 109.6 . . ?
O21 C22 H22D 109.6 . . ?
C23' C22 H22D 109.6 . . ?
H22C C22 H22D 108.1 . . ?
C24 C23 C22 110.1(15) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 104.6(14) . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C22 C23' C24' 104(3) . . ?
C22 C23' H23C 110.9 . . ?
C24' C23' H23C 110.9 . . ?
C22 C23' H23D 110.9 . . ?
C24' C23' H23D 110.9 . . ?
H23C C23' H23D 108.9 . . ?
C23' C24' C25 108(3) . . ?
C23' C24' H24C 110.1 . . ?
C25 C24' H24C 110.1 . . ?
C23' C24' H24D 110.1 . . ?
C25 C24' H24D 110.1 . . ?
H24C C24' H24D 108.4 . . ?
O21 C25 C24' 107.0(15) . . ?
O21 C25 C24 104.8(9) . . ?
O21 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
O21 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
O21 C25 H25C 110.3 . . ?
C24' C25 H25C 110.3 . . ?
O21 C25 H25D 110.3 . . ?
C24' C25 H25D 110.3 . . ?
H25C C25 H25D 108.6 . . ?
C32 O31 C35 109.5(4) . . ?
C32 O31 Li1 122.4(4) . . ?
C35 O31 Li1 124.9(4) . . ?
O31 C32 C33 105.8(5) . . ?
O31 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
O31 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 103.0(6) . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
C33 C34 C35 104.9(5) . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
O31 C35 C34 105.9(5) . . ?
O31 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O31 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O71 Li2 O41 103.2(5) . . ?
O71 Li2 O61 112.1(5) . . ?
O41 Li2 O61 112.5(5) . . ?
O71 Li2 O51 112.4(5) . . ?
O41 Li2 O51 104.3(5) . . ?
O61 Li2 O51 111.8(5) . . ?
C42 O41 C45 106.0(14) . . ?
C45 O41 C42' 109.2(19) . . ?
C42 O41 Li2 125.2(14) . . ?
C45 O41 Li2 128.8(5) . . ?
C42' O41 Li2 118.9(18) . . ?
O41 C42 C43 109(2) . . ?
O41 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
O41 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 102(2) . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C43 C44 C45 99(2) . . ?
C43 C44 H44A 112.0 . . ?
C45 C44 H44A 112.0 . . ?
C43 C44 H44B 112.0 . . ?
C45 C44 H44B 112.0 . . ?
H44A C44 H44B 109.7 . . ?
C43' C42' O41 106(3) . . ?
C43' C42' H42C 110.4 . . ?
O41 C42' H42C 110.4 . . ?
C43' C42' H42D 110.4 . . ?
O41 C42' H42D 110.4 . . ?
H42C C42' H42D 108.6 . . ?
C42' C43' C44' 102(2) . . ?
C42' C43' H43C 111.4 . . ?
C44' C43' H43C 111.4 . . ?
C42' C43' H43D 111.4 . . ?
C44' C43' H43D 111.4 . . ?
H43C C43' H43D 109.2 . . ?
C45 C44' C43' 98(2) . . ?
C45 C44' H44C 112.1 . . ?
C43' C44' H44C 112.1 . . ?
C45 C44' H44D 112.1 . . ?
C43' C44' H44D 112.1 . . ?
H44C C44' H44D 109.8 . . ?
O41 C45 C44' 108.2(13) . . ?
O41 C45 C44 103.9(10) . . ?
O41 C45 H45A 111.0 . . ?
C44 C45 H45A 111.0 . . ?
O41 C45 H45B 111.0 . . ?
C44 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
O41 C45 H45C 110.1 . . ?
C44' C45 H45C 110.1 . . ?
O41 C45 H45D 110.1 . . ?
C44' C45 H45D 110.1 . . ?
H45C C45 H45D 108.4 . . ?
C55 O51 C52' 98.3(14) . . ?
C55 O51 C52 109.1(6) . . ?
C55 O51 Li2 128.9(5) . . ?
C52' O51 Li2 124.9(10) . . ?
C52 O51 Li2 121.3(6) . . ?
C53 C52 O51 105.1(10) . . ?
C53 C52 H52A 110.7 . . ?
O51 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
O51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 110.1(11) . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
O51 C52' C53' 109.2(18) . . ?
O51 C52' H52C 109.8 . . ?
C53' C52' H52C 109.8 . . ?
O51 C52' H52D 109.8 . . ?
C53' C52' H52D 109.8 . . ?
H52C C52' H52D 108.3 . . ?
C54 C53' C52' 106.1(18) . . ?
C54 C53' H53C 110.5 . . ?
C52' C53' H53C 110.5 . . ?
C54 C53' H53D 110.5 . . ?
C52' C53' H53D 110.5 . . ?
H53C C53' H53D 108.7 . . ?
C53' C54 C55 100.2(15) . . ?
C55 C54 C53 103.8(9) . . ?
C55 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
C53' C54 H54C 111.7 . . ?
C55 C54 H54C 111.7 . . ?
C53' C54 H54D 111.7 . . ?
C55 C54 H54D 111.7 . . ?
H54C C54 H54D 109.5 . . ?
O51 C55 C54 109.0(6) . . ?
O51 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
O51 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C65 O61 C62 106.8(7) . . ?
C65 O61 C62' 104.4(7) . . ?
C65 O61 Li2 128.5(5) . . ?
C62 O61 Li2 120.2(8) . . ?
C62' O61 Li2 123.7(7) . . ?
C63 C62 O61 104.5(16) . . ?
C63 C62 H62A 110.9 . . ?
O61 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
O61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 110.2(17) . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63' C62' O61 107.9(15) . . ?
C63' C62' H62C 110.1 . . ?
O61 C62' H62C 110.1 . . ?
C63' C62' H62D 110.1 . . ?
O61 C62' H62D 110.1 . . ?
H62C C62' H62D 108.4 . . ?
C62' C63' C64 107(2) . . ?
C62' C63' H63C 110.4 . . ?
C64 C63' H63C 110.4 . . ?
C62' C63' H63D 110.4 . . ?
C64 C63' H63D 110.4 . . ?
H63C C63' H63D 108.6 . . ?
C63' C64 C65 109.6(14) . . ?
C65 C64 C63 102.8(13) . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64B 111.2 . . ?
C63 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
C63' C64 H64C 109.7 . . ?
C65 C64 H64C 109.7 . . ?
C63' C64 H64D 109.7 . . ?
C65 C64 H64D 109.7 . . ?
H64C C64 H64D 108.2 . . ?
O61 C65 C64 107.3(6) . . ?
O61 C65 H65A 110.3 . . ?
C64 C65 H65A 110.3 . . ?
O61 C65 H65B 110.3 . . ?
C64 C65 H65B 110.3 . . ?
H65A C65 H65B 108.5 . . ?
C72 O71 C75 105.5(6) . . ?
C72 O71 Li2 128.8(5) . . ?
C75 O71 Li2 125.7(5) . . ?
O71 C72 C73 109.0(10) . . ?
O71 C72 C73' 102.0(15) . . ?
O71 C72 H72A 109.9 . . ?
C73 C72 H72A 109.9 . . ?
O71 C72 H72B 109.9 . . ?
C73 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
O71 C72 H72C 111.4 . . ?
C73' C72 H72C 111.4 . . ?
O71 C72 H72D 111.4 . . ?
C73' C72 H72D 111.4 . . ?
H72C C72 H72D 109.2 . . ?
C74 C73 C72 102.3(12) . . ?
C74 C73 H73A 111.3 . . ?
C72 C73 H73A 111.3 . . ?
C74 C73 H73B 111.3 . . ?
C72 C73 H73B 111.3 . . ?
H73A C73 H73B 109.2 . . ?
C74 C73' C72 107.6(18) . . ?
C74 C73' H73C 110.2 . . ?
C72 C73' H73C 110.2 . . ?
C74 C73' H73D 110.2 . . ?
C72 C73' H73D 110.2 . . ?
H73C C73' H73D 108.5 . . ?
C73' C74 C75 106.8(15) . . ?
C75 C74 C73 105.0(12) . . ?
C75 C74 H74A 110.8 . . ?
C73 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C73 C74 H74B 110.8 . . ?
H74A C74 H74B 108.8 . . ?
C73' C74 H74C 110.4 . . ?
C75 C74 H74C 110.4 . . ?
C73' C74 H74D 110.4 . . ?
C75 C74 H74D 110.4 . . ?
H74C C74 H74D 108.6 . . ?
C74 C75 O71 108.7(7) . . ?
C74 C75 H75A 109.9 . . ?
O71 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
O71 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 B1 C1 C6 -59.5(6) . . . . ?
C11 B1 C1 C6 -180.0(4) . . . . ?
C8 B1 C1 C6 57.1(6) . . . . ?
Li1 B1 C1 C6 123.9(5) . . . . ?
C7 B1 C1 C2 117.9(5) . . . . ?
C11 B1 C1 C2 -2.6(6) . . . . ?
C8 B1 C1 C2 -125.5(5) . . . . ?
Li1 B1 C1 C2 -58.7(4) . . . . ?
C7 B1 C1 Li1 176.6(4) . . . . ?
C11 B1 C1 Li1 56.1(4) . . . . ?
C8 B1 C1 Li1 -66.8(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
B1 C1 C2 C3 -177.0(5) . . . . ?
Li1 C1 C2 C3 125.5(5) . . . . ?
C6 C1 C2 B2 179.5(5) . . . . ?
B1 C1 C2 B2 2.1(7) . . . . ?
Li1 C1 C2 B2 -55.4(5) . . . . ?
C6 C1 C2 Li1 -125.1(5) . . . . ?
B1 C1 C2 Li1 57.5(4) . . . . ?
C12 B2 C2 C3 177.5(4) . . . . ?
C17 B2 C2 C3 56.2(6) . . . . ?
C18 B2 C2 C3 -61.0(6) . . . . ?
Li1 B2 C2 C3 -127.1(5) . . . . ?
C12 B2 C2 C1 -1.6(7) . . . . ?
C17 B2 C2 C1 -122.9(5) . . . . ?
C18 B2 C2 C1 119.9(5) . . . . ?
Li1 B2 C2 C1 53.8(5) . . . . ?
C12 B2 C2 Li1 -55.4(4) . . . . ?
C17 B2 C2 Li1 -176.7(5) . . . . ?
C18 B2 C2 Li1 66.1(4) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
B2 C2 C3 C4 -178.0(5) . . . . ?
Li1 C2 C3 C4 88.6(7) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C4 C5 C6 C1 1.0(9) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
B1 C1 C6 C5 176.0(5) . . . . ?
Li1 C1 C6 C5 -93.9(6) . . . . ?
C7 B1 C11 C12 -117.0(5) . . . . ?
C1 B1 C11 C12 3.1(7) . . . . ?
C8 B1 C11 C12 126.1(5) . . . . ?
Li1 B1 C11 C12 58.3(5) . . . . ?
C7 B1 C11 C16 60.1(6) . . . . ?
C1 B1 C11 C16 -179.7(4) . . . . ?
C8 B1 C11 C16 -56.8(6) . . . . ?
Li1 B1 C11 C16 -124.5(5) . . . . ?
C7 B1 C11 Li1 -175.3(4) . . . . ?
C1 B1 C11 Li1 -55.1(4) . . . . ?
C8 B1 C11 Li1 67.8(4) . . . . ?
C16 C11 C12 C13 0.0(7) . . . . ?
B1 C11 C12 C13 177.1(5) . . . . ?
Li1 C11 C12 C13 -126.7(4) . . . . ?
C16 C11 C12 B2 179.7(5) . . . . ?
B1 C11 C12 B2 -3.2(7) . . . . ?
Li1 C11 C12 B2 53.0(5) . . . . ?
C16 C11 C12 Li1 126.7(5) . . . . ?
B1 C11 C12 Li1 -56.2(5) . . . . ?
C17 B2 C12 C11 123.4(5) . . . . ?
C2 B2 C12 C11 2.1(7) . . . . ?
C18 B2 C12 C11 -118.9(5) . . . . ?
Li1 B2 C12 C11 -52.2(5) . . . . ?
C17 B2 C12 C13 -56.8(6) . . . . ?
C2 B2 C12 C13 -178.2(4) . . . . ?
C18 B2 C12 C13 60.8(6) . . . . ?
Li1 B2 C12 C13 127.6(5) . . . . ?
C17 B2 C12 Li1 175.6(5) . . . . ?
C2 B2 C12 Li1 54.3(4) . . . . ?
C18 B2 C12 Li1 -66.8(4) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
B2 C12 C13 C14 179.3(5) . . . . ?
Li1 C12 C13 C14 -89.2(7) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C15 C16 C11 -0.5(9) . . . . ?
C12 C11 C16 C15 0.8(8) . . . . ?
B1 C11 C16 C15 -176.5(5) . . . . ?
Li1 C11 C16 C15 95.9(7) . . . . ?
C25 O21 C22 C23' 13.5(15) . . . . ?
Li1 O21 C22 C23' -159.1(14) . . . . ?
C25 O21 C22 C23 -3.8(15) . . . . ?
Li1 O21 C22 C23 -176.4(14) . . . . ?
O21 C22 C23 C24 -17(2) . . . . ?
C22 C23 C24 C25 29(2) . . . . ?
O21 C22 C23' C24' -13(4) . . . . ?
C22 C23' C24' C25 7(5) . . . . ?
C22 O21 C25 C24' -8(3) . . . . ?
Li1 O21 C25 C24' 164(3) . . . . ?
C22 O21 C25 C24 19.8(11) . . . . ?
Li1 O21 C25 C24 -167.4(9) . . . . ?
C23' C24' C25 O21 0(5) . . . . ?
C23 C24 C25 O21 -30.5(17) . . . . ?
C35 O31 C32 C33 -16.5(7) . . . . ?
Li1 O31 C32 C33 -177.1(5) . . . . ?
O31 C32 C33 C34 30.3(8) . . . . ?
C32 C33 C34 C35 -32.4(8) . . . . ?
C32 O31 C35 C34 -4.0(7) . . . . ?
Li1 O31 C35 C34 156.0(5) . . . . ?
C33 C34 C35 O31 23.2(8) . . . . ?
C45 O41 C42 C43 -7(2) . . . . ?
Li2 O41 C42 C43 175.1(15) . . . . ?
O41 C42 C43 C44 -22(3) . . . . ?
C42 C43 C44 C45 38(3) . . . . ?
C45 O41 C42' C43' -6(3) . . . . ?
Li2 O41 C42' C43' 155.9(19) . . . . ?
O41 C42' C43' C44' 27(3) . . . . ?
C42' C43' C44' C45 -39(4) . . . . ?
C42' O41 C45 C44' -22(3) . . . . ?
Li2 O41 C45 C44' 178(2) . . . . ?
C42 O41 C45 C44 32(2) . . . . ?
Li2 O41 C45 C44 -150.5(13) . . . . ?
C43' C44' C45 O41 36(3) . . . . ?
C43 C44 C45 O41 -45(3) . . . . ?
C55 O51 C52 C53 10.0(14) . . . . ?
Li2 O51 C52 C53 -179.0(11) . . . . ?
O51 C52 C53 C54 -16.7(18) . . . . ?
C55 O51 C52' C53' -25(3) . . . . ?
Li2 O51 C52' C53' -176.4(16) . . . . ?
O51 C52' C53' C54 2(3) . . . . ?
C52' C53' C54 C55 22(2) . . . . ?
C52 C53 C54 C55 16.8(19) . . . . ?
C52' O51 C55 C54 41(2) . . . . ?
C52 O51 C55 C54 0.3(12) . . . . ?
Li2 O51 C55 C54 -169.8(6) . . . . ?
C53' C54 C55 O51 -40.6(16) . . . . ?
C53 C54 C55 O51 -10.1(15) . . . . ?
C65 O61 C62 C63 -21(2) . . . . ?
Li2 O61 C62 C63 -179.0(15) . . . . ?
O61 C62 C63 C64 4(3) . . . . ?
C65 O61 C62' C63' 20.6(19) . . . . ?
Li2 O61 C62' C63' -178.8(15) . . . . ?
O61 C62' C63' C64 -18(2) . . . . ?
C62' C63' C64 C65 8(2) . . . . ?
C62 C63 C64 C65 13(3) . . . . ?
C62 O61 C65 C64 30.0(15) . . . . ?
C62' O61 C65 C64 -15.0(12) . . . . ?
Li2 O61 C65 C64 -174.3(7) . . . . ?
C63' C64 C65 O61 4.9(19) . . . . ?
C63 C64 C65 O61 -26.1(18) . . . . ?
C75 O71 C72 C73 0.1(15) . . . . ?
Li2 O71 C72 C73 177.7(13) . . . . ?
C75 O71 C72 C73' -29(2) . . . . ?
Li2 O71 C72 C73' 149(2) . . . . ?
O71 C72 C73 C74 -18(2) . . . . ?
O71 C72 C73' C74 30(4) . . . . ?
C72 C73' C74 C75 -18(4) . . . . ?
C72 C73 C74 C75 29(2) . . . . ?
C73' C74 C75 O71 0(3) . . . . ?
C73 C74 C75 O71 -30.9(17) . . . . ?
C72 O71 C75 C74 19.2(11) . . . . ?
Li2 O71 C75 C74 -158.5(8) . . . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_wa3085
_database_code_depnum_ccdc_archive 'CCDC 2207517'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 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         'C30 H48 Li2 N2 O2'
_chemical_formula_sum            'C30 H48 Li2 N2 O2'
_chemical_formula_weight         482.58

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   18.6111(6)
_cell_length_b                   16.4244(4)
_cell_length_c                   30.4468(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.989(2)
_cell_angle_gamma                90
_cell_volume                     9103.9(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    67648
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91907
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         25.110
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16084
_reflns_number_gt                11721
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1229P)²+1.9379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         16084
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2124
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.7842(2) 0.5459(2) 0.16255(13) 0.0450(9) Uani 1 1 d . . . . .
Li2 Li 0.6809(2) 0.4684(2) 0.12398(14) 0.0456(9) Uani 1 1 d . . . . .
N1 N 0.78635(10) 0.43201(11) 0.13965(6) 0.0403(4) Uani 1 1 d . . . . .
N2 N 0.67899(10) 0.58591(11) 0.14092(6) 0.0411(4) Uani 1 1 d . . . . .
C1 C 0.79283(13) 0.41099(15) 0.09421(8) 0.0474(6) Uani 1 1 d . . . . .
H1A H 0.744045 0.418545 0.074248 0.057 Uiso 1 1 calc R U . . .
H1B H 0.804912 0.352332 0.093781 0.057 Uiso 1 1 calc R U . . .
C2 C 0.63687(15) 0.60636(15) 0.17448(9) 0.0542(6) Uani 1 1 d . . . . .
H2A H 0.585785 0.619665 0.159466 0.065 Uiso 1 1 calc R U . . .
H2B H 0.658491 0.655000 0.191430 0.065 Uiso 1 1 calc R U . . .
C11 C 0.84899(12) 0.45767(14) 0.07402(7) 0.0412(5) Uani 1 1 d . . . . .
C12 C 0.89932(12) 0.51060(15) 0.09900(8) 0.0475(6) Uani 1 1 d . . . . .
H12 H 0.902103 0.515019 0.130420 0.057 Uiso 1 1 calc R U . . .
C13 C 0.94590(15) 0.55745(18) 0.07896(9) 0.0585(7) Uani 1 1 d . . . . .
H13 H 0.979594 0.593887 0.096708 0.070 Uiso 1 1 calc R U . . .
C14 C 0.94348(18) 0.5514(2) 0.03369(10) 0.0724(8) Uani 1 1 d . . . . .
H14 H 0.974861 0.583729 0.019882 0.087 Uiso 1 1 calc R U . . .
C15 C 0.89460(18) 0.4973(2) 0.00857(10) 0.0743(9) Uani 1 1 d . . . . .
H15 H 0.892879 0.491963 -0.022696 0.089 Uiso 1 1 calc R U . . .
C16 C 0.84839(15) 0.45128(17) 0.02847(8) 0.0559(6) Uani 1 1 d . . . . .
H16 H 0.815365 0.414300 0.010648 0.067 Uiso 1 1 calc R U . . .
C17 C 0.81485(12) 0.36919(14) 0.17310(8) 0.0431(5) Uani 1 1 d . . . . .
C18 C 0.89162(14) 0.33757(18) 0.17035(10) 0.0607(7) Uani 1 1 d . . . . .
H18A H 0.907101 0.296053 0.193506 0.091 Uiso 1 1 calc R U . . .
H18B H 0.889955 0.313685 0.140662 0.091 Uiso 1 1 calc R U . . .
H18C H 0.926702 0.382818 0.175146 0.091 Uiso 1 1 calc R U . . .
C19 C 0.76276(15) 0.29580(15) 0.16963(10) 0.0568(6) Uani 1 1 d . . . . .
H19A H 0.783523 0.255303 0.192384 0.085 Uiso 1 1 calc R U . . .
H19B H 0.714892 0.313828 0.174617 0.085 Uiso 1 1 calc R U . . .
H19C H 0.756634 0.271480 0.139695 0.085 Uiso 1 1 calc R U . . .
C20 C 0.82041(16) 0.40796(17) 0.21921(8) 0.0559(6) Uani 1 1 d . . . . .
H20A H 0.839312 0.367857 0.242592 0.084 Uiso 1 1 calc R U . . .
H20B H 0.853826 0.454687 0.222222 0.084 Uiso 1 1 calc R U . . .
H20C H 0.771655 0.426262 0.222445 0.084 Uiso 1 1 calc R U . . .
C21 C 0.63646(12) 0.53635(15) 0.20657(8) 0.0442(5) Uani 1 1 d . . . . .
C22 C 0.60121(13) 0.46437(16) 0.19163(9) 0.0515(6) Uani 1 1 d . . . . .
H22 H 0.576253 0.459995 0.161155 0.062 Uiso 1 1 calc R U . . .
C23 C 0.60142(15) 0.39895(17) 0.21984(10) 0.0600(7) Uani 1 1 d . . . . .
H23 H 0.577673 0.349743 0.208607 0.072 Uiso 1 1 calc R U . . .
C24 C 0.63603(16) 0.40463(19) 0.26440(10) 0.0636(7) Uani 1 1 d . . . . .
H24 H 0.636352 0.359455 0.283921 0.076 Uiso 1 1 calc R U . . .
C25 C 0.66992(15) 0.47587(19) 0.28029(9) 0.0608(7) Uani 1 1 d . . . . .
H25 H 0.692808 0.480569 0.311127 0.073 Uiso 1 1 calc R U . . .
C26 C 0.67099(13) 0.54108(17) 0.25163(9) 0.0514(6) Uani 1 1 d . . . . .
H26 H 0.695672 0.589758 0.262899 0.062 Uiso 1 1 calc R U . . .
C27 C 0.67438(14) 0.64938(14) 0.10641(9) 0.0498(6) Uani 1 1 d . . . . .
C28 C 0.59563(17) 0.6716(2) 0.08311(11) 0.0751(9) Uani 1 1 d . . . . .
H28A H 0.596881 0.714092 0.060659 0.113 Uiso 1 1 calc R U . . .
H28B H 0.570808 0.623288 0.068315 0.113 Uiso 1 1 calc R U . . .
H28C H 0.568889 0.691756 0.105451 0.113 Uiso 1 1 calc R U . . .
C29 C 0.7107(2) 0.6153(2) 0.06993(12) 0.0870(11) Uani 1 1 d . . . . .
H29A H 0.708695 0.656013 0.046183 0.131 Uiso 1 1 calc R U . . .
H29B H 0.762013 0.601890 0.082851 0.131 Uiso 1 1 calc R U . . .
H29C H 0.684648 0.566029 0.057260 0.131 Uiso 1 1 calc R U . . .
C30 C 0.7126(3) 0.7282(2) 0.12455(14) 0.1062(15) Uani 1 1 d . . . . .
H30A H 0.707804 0.768180 0.100234 0.159 Uiso 1 1 calc R U . . .
H30B H 0.689758 0.749676 0.148407 0.159 Uiso 1 1 calc R U . . .
H30C H 0.764697 0.717366 0.136683 0.159 Uiso 1 1 calc R U . . .
O31 O 0.85925(9) 0.61816(11) 0.19972(6) 0.0541(4) Uani 1 1 d . . . . .
C32 C 0.83826(18) 0.6627(2) 0.23543(11) 0.0755(9) Uani 1 1 d . . . . .
H32G H 0.852308 0.633296 0.264325 0.091 Uiso 0.388(14) 1 calc R U P A 1
H32H H 0.784717 0.673190 0.229052 0.091 Uiso 0.388(14) 1 calc R U P A 1
H32I H 0.820311 0.625210 0.256238 0.091 Uiso 0.612(14) 1 calc R U P A 2
H32J H 0.798772 0.702014 0.223351 0.091 Uiso 0.612(14) 1 calc R U P A 2
C33 C 0.8825(5) 0.7432(7) 0.2360(5) 0.066(3) Uani 0.388(14) 1 d . U P A 1
H33A H 0.856896 0.782030 0.213163 0.079 Uiso 0.388(14) 1 calc R U P A 1
H33B H 0.890931 0.769425 0.265951 0.079 Uiso 0.388(14) 1 calc R U P A 1
C33' C 0.9061(4) 0.7066(5) 0.2593(2) 0.070(2) Uani 0.612(14) 1 d . U P A 2
H33C H 0.893426 0.760560 0.270109 0.084 Uiso 0.612(14) 1 calc R U P A 2
H33D H 0.932413 0.674538 0.285211 0.084 Uiso 0.612(14) 1 calc R U P A 2
C34 C 0.95056(19) 0.7154(2) 0.22548(13) 0.0837(10) Uani 1 1 d . . . . .
H34G H 0.986040 0.700164 0.253215 0.100 Uiso 0.388(14) 1 calc R U P A 1
H34H H 0.972661 0.758659 0.209892 0.100 Uiso 0.388(14) 1 calc R U P A 1
H34I H 1.003541 0.715492 0.239542 0.100 Uiso 0.612(14) 1 calc R U P A 2
H34J H 0.938461 0.766579 0.208356 0.100 Uiso 0.612(14) 1 calc R U P A 2
C35 C 0.93126(14) 0.64289(18) 0.19559(11) 0.0634(7) Uani 1 1 d . . . . .
H35A H 0.931665 0.657356 0.164078 0.076 Uiso 1 1 calc R U . . .
H35B H 0.966968 0.598361 0.205055 0.076 Uiso 1 1 calc R U . . .
O41 O 0.60448(9) 0.40591(10) 0.08314(6) 0.0525(4) Uani 1 1 d . . . . .
C42 C 0.60552(17) 0.32054(17) 0.07381(14) 0.0843(11) Uani 1 1 d . . . . .
H42A H 0.605086 0.288880 0.101423 0.101 Uiso 1 1 calc R U . . .
H42B H 0.650569 0.306394 0.063001 0.101 Uiso 1 1 calc R U . . .
C43 C 0.53971(17) 0.30100(19) 0.03899(12) 0.0762(9) Uani 1 1 d . . . . .
H43A H 0.551340 0.300526 0.008706 0.091 Uiso 1 1 calc R U . . .
H43B H 0.518974 0.247504 0.044763 0.091 Uiso 1 1 calc R U . . .
C44 C 0.48891(18) 0.3674(2) 0.04339(15) 0.0942(13) Uani 1 1 d . . . . .
H44A H 0.458956 0.353181 0.065631 0.113 Uiso 1 1 calc R U . . .
H44B H 0.455608 0.378702 0.014199 0.113 Uiso 1 1 calc R U . . .
C45 C 0.53598(15) 0.43855(18) 0.05863(10) 0.0635(7) Uani 1 1 d . . . . .
H45A H 0.543901 0.470960 0.032634 0.076 Uiso 1 1 calc R U . . .
H45B H 0.513067 0.473876 0.078228 0.076 Uiso 1 1 calc R U . . .
Li1A Li 0.7760(2) 0.5435(2) 0.83624(13) 0.0444(8) Uani 1 1 d . . . . .
Li2A Li 0.6739(2) 0.4684(2) 0.79536(14) 0.0459(9) Uani 1 1 d . . . . .
N1A N 0.77910(9) 0.43267(11) 0.80932(6) 0.0377(4) Uani 1 1 d . . . . .
N2A N 0.67204(10) 0.58536(11) 0.81369(7) 0.0434(4) Uani 1 1 d . . . . .
C1A C 0.78560(12) 0.41516(14) 0.76346(7) 0.0411(5) Uani 1 1 d . . . . .
H1A1 H 0.741390 0.437284 0.743146 0.049 Uiso 1 1 calc R U . . .
H1A2 H 0.784187 0.355274 0.759661 0.049 Uiso 1 1 calc R U . . .
C2A C 0.62559(17) 0.60237(18) 0.84550(10) 0.0642(7) Uani 1 1 d . . . . .
H2A1 H 0.574170 0.609154 0.829039 0.077 Uiso 1 1 calc R U . . .
H2A2 H 0.641423 0.654051 0.861306 0.077 Uiso 1 1 calc R U . . .
C11A C 0.85288(11) 0.44676(14) 0.74717(7) 0.0380(5) Uani 1 1 d . . . . .
C12A C 0.89281(13) 0.51310(16) 0.76665(8) 0.0511(6) Uani 1 1 d . . . . .
H12A H 0.880807 0.537006 0.792613 0.061 Uiso 1 1 calc R U . . .
C13A C 0.94988(14) 0.54586(18) 0.74946(9) 0.0579(7) Uani 1 1 d . . . . .
H13A H 0.975745 0.592160 0.763270 0.070 Uiso 1 1 calc R U . . .
C14A C 0.96903(14) 0.51108(19) 0.71226(9) 0.0611(7) Uani 1 1 d . . . . .
H14A H 1.008358 0.532837 0.700436 0.073 Uiso 1 1 calc R U . . .
C15A C 0.93071(15) 0.4449(2) 0.69262(9) 0.0614(7) Uani 1 1 d . . . . .
H15A H 0.943773 0.420357 0.667116 0.074 Uiso 1 1 calc R U . . .
C16A C 0.87286(13) 0.41320(17) 0.70962(8) 0.0501(6) Uani 1 1 d . . . . .
H16A H 0.846465 0.367662 0.695266 0.060 Uiso 1 1 calc R U . . .
C17A C 0.80784(12) 0.36692(14) 0.84100(8) 0.0423(5) Uani 1 1 d . . . . .
C18A C 0.81302(17) 0.40095(18) 0.88830(8) 0.0606(7) Uani 1 1 d . . . . .
H18D H 0.832032 0.358803 0.910459 0.091 Uiso 1 1 calc R U . . .
H18E H 0.846215 0.447922 0.892778 0.091 Uiso 1 1 calc R U . . .
H18F H 0.764140 0.417935 0.891980 0.091 Uiso 1 1 calc R U . . .
C19A C 0.88446(14) 0.33752(18) 0.83706(9) 0.0582(7) Uani 1 1 d . . . . .
H19D H 0.900463 0.293969 0.858907 0.087 Uiso 1 1 calc R U . . .
H19E H 0.882665 0.316797 0.806669 0.087 Uiso 1 1 calc R U . . .
H19F H 0.919199 0.382993 0.843094 0.087 Uiso 1 1 calc R U . . .
C20A C 0.75590(15) 0.29322(16) 0.83531(10) 0.0612(7) Uani 1 1 d . . . . .
H20D H 0.776689 0.250778 0.856853 0.092 Uiso 1 1 calc R U . . .
H20E H 0.707965 0.309974 0.840746 0.092 Uiso 1 1 calc R U . . .
H20F H 0.749916 0.271894 0.804702 0.092 Uiso 1 1 calc R U . . .
C21A C 0.62918(12) 0.53539(15) 0.87920(8) 0.0471(6) Uani 1 1 d . . . . .
C22A C 0.59280(14) 0.46325(18) 0.86751(11) 0.0628(7) Uani 1 1 d . . . . .
H22A H 0.565160 0.456428 0.837795 0.075 Uiso 1 1 calc R U . . .
C23A C 0.5955(2) 0.4010(2) 0.8977(2) 0.1018(15) Uani 1 1 d . . . . .
H23A H 0.570102 0.351660 0.888549 0.122 Uiso 1 1 calc R U . . .
C24A C 0.6333(3) 0.4087(4) 0.9400(2) 0.120(2) Uani 1 1 d . . . . .
H24A H 0.635541 0.364693 0.960417 0.143 Uiso 1 1 calc R U . . .
C25A C 0.6690(2) 0.4805(4) 0.95374(11) 0.1042(16) Uani 1 1 d . . . . .
H25A H 0.694147 0.486990 0.984044 0.125 Uiso 1 1 calc R U . . .
C26A C 0.66811(15) 0.5437(2) 0.92303(10) 0.0685(8) Uani 1 1 d . . . . .
H26A H 0.694260 0.592546 0.932167 0.082 Uiso 1 1 calc R U . . .
C27A C 0.66775(15) 0.65005(17) 0.77988(10) 0.0592(7) Uani 1 1 d . . . . .
C28A C 0.7168(2) 0.6267(2) 0.74835(13) 0.0974(13) Uani 1 1 d . . . . .
H28D H 0.714772 0.669112 0.725472 0.146 Uiso 1 1 calc R U . . .
H28E H 0.767426 0.620954 0.765272 0.146 Uiso 1 1 calc R U . . .
H28F H 0.700151 0.574894 0.733768 0.146 Uiso 1 1 calc R U . . .
C29A C 0.6949(4) 0.7318(2) 0.79997(16) 0.1320(19) Uani 1 1 d . . . . .
H29D H 0.690732 0.772356 0.775977 0.198 Uiso 1 1 calc R U . . .
H29E H 0.665037 0.748800 0.821348 0.198 Uiso 1 1 calc R U . . .
H29F H 0.746344 0.726934 0.815544 0.198 Uiso 1 1 calc R U . . .
C30A C 0.5907(2) 0.6625(4) 0.75152(16) 0.135(2) Uani 1 1 d . . . . .
H30D H 0.591665 0.706254 0.729767 0.202 Uiso 1 1 calc R U . . .
H30E H 0.573881 0.611991 0.735505 0.202 Uiso 1 1 calc R U . . .
H30F H 0.557032 0.677247 0.771075 0.202 Uiso 1 1 calc R U . . .
O31A O 0.85358(9) 0.61313(12) 0.87286(7) 0.0641(5) Uani 1 1 d . . . . .
C32A C 0.8370(3) 0.6591(5) 0.9114(3) 0.0631(18) Uani 0.621(16) 1 d . U P B 1
H32A H 0.791309 0.691152 0.902278 0.076 Uiso 0.621(16) 1 calc R U P B 1
H32B H 0.831587 0.621825 0.936070 0.076 Uiso 0.621(16) 1 calc R U P B 1
C32' C 0.8360(6) 0.6911(9) 0.8893(6) 0.079(4) Uani 0.379(16) 1 d . U P B 2
H32C H 0.790683 0.687703 0.901488 0.095 Uiso 0.379(16) 1 calc R U P B 2
H32D H 0.828798 0.732297 0.865102 0.095 Uiso 0.379(16) 1 calc R U P B 2
C33A C 0.8997(3) 0.7118(3) 0.92501(17) 0.1197(17) Uani 1 1 d . . . . .
H33G H 0.886492 0.768156 0.914857 0.144 Uiso 0.621(16) 1 calc R U P B 1
H33H H 0.914863 0.712145 0.958158 0.144 Uiso 0.621(16) 1 calc R U P B 1
H33I H 0.888654 0.701654 0.954978 0.144 Uiso 0.379(16) 1 calc R U P B 2
H33J H 0.913015 0.769855 0.923023 0.144 Uiso 0.379(16) 1 calc R U P B 2
C34A C 0.9592(7) 0.6832(8) 0.9056(5) 0.103(4) Uani 0.621(16) 1 d . U P B 1
H34A H 1.000508 0.664349 0.929388 0.123 Uiso 0.621(16) 1 calc R U P B 1
H34B H 0.977050 0.727311 0.888446 0.123 Uiso 0.621(16) 1 calc R U P B 1
C34' C 0.9637(8) 0.6553(9) 0.9170(4) 0.057(3) Uani 0.379(16) 1 d . U P B 2
H34C H 1.007270 0.687240 0.913585 0.069 Uiso 0.379(16) 1 calc R U P B 2
H34D H 0.978072 0.615470 0.941701 0.069 Uiso 0.379(16) 1 calc R U P B 2
C35A C 0.92987(16) 0.6163(3) 0.87609(14) 0.0944(13) Uani 1 1 d . . . . .
H35G H 0.940918 0.624895 0.845990 0.113 Uiso 0.621(16) 1 calc R U P B 1
H35H H 0.952664 0.564427 0.888319 0.113 Uiso 0.621(16) 1 calc R U P B 1
H35I H 0.940961 0.647013 0.850303 0.113 Uiso 0.379(16) 1 calc R U P B 2
H35J H 0.949589 0.560502 0.875302 0.113 Uiso 0.379(16) 1 calc R U P B 2
O41A O 0.59508(9) 0.40825(13) 0.75674(7) 0.0675(6) Uani 1 1 d . . . . .
C42A C 0.5175(3) 0.4230(6) 0.7494(3) 0.054(2) Uani 0.476(15) 1 d . U P C 1
H42C H 0.507300 0.481629 0.752609 0.065 Uiso 0.476(15) 1 calc R U P C 1
H42D H 0.495134 0.391699 0.770884 0.065 Uiso 0.476(15) 1 calc R U P C 1
C42' C 0.5321(5) 0.4553(5) 0.7280(4) 0.071(3) Uani 0.524(15) 1 d . U P C 2
H42E H 0.503990 0.485568 0.746940 0.085 Uiso 0.524(15) 1 calc R U P C 2
H42F H 0.550586 0.494279 0.708109 0.085 Uiso 0.524(15) 1 calc R U P C 2
C43A C 0.4887(2) 0.3954(2) 0.70290(13) 0.0965(13) Uani 1 1 d . . . . .
H43G H 0.436856 0.377796 0.698919 0.116 Uiso 0.476(15) 1 calc R U P C 1
H43H H 0.491984 0.439270 0.681116 0.116 Uiso 0.476(15) 1 calc R U P C 1
H43I H 0.464541 0.417410 0.673231 0.116 Uiso 0.524(15) 1 calc R U P C 2
H43J H 0.450082 0.377223 0.718695 0.116 Uiso 0.524(15) 1 calc R U P C 2
C44A C 0.53652(18) 0.3262(2) 0.69710(11) 0.0758(9) Uani 1 1 d . . . . .
H44C H 0.558380 0.334070 0.670403 0.091 Uiso 1 1 calc R U . . .
H44D H 0.508795 0.274368 0.693890 0.091 Uiso 1 1 calc R U . . .
C45A C 0.59467(16) 0.32688(18) 0.73948(11) 0.0676(8) Uani 1 1 d . . . . .
H45C H 0.582814 0.287146 0.761376 0.081 Uiso 1 1 calc R U . . .
H45D H 0.643197 0.312951 0.733032 0.081 Uiso 1 1 calc R U . . .
Li1B Li 0.7082(2) 0.4577(2) 0.46720(14) 0.0495(9) Uani 1 1 d . . . . .
Li2B Li 0.7827(2) 0.5403(2) 0.52331(14) 0.0493(9) Uani 1 1 d . . . . .
N1B N 0.81198(10) 0.43326(12) 0.49773(6) 0.0430(4) Uani 1 1 d . . . . .
N2B N 0.68179(10) 0.56904(11) 0.48728(6) 0.0401(4) Uani 1 1 d . . . . .
C1B C 0.87931(14) 0.46317(17) 0.48510(8) 0.0531(6) Uani 1 1 d . . . . .
H1B1 H 0.919736 0.425124 0.497426 0.064 Uiso 1 1 calc R U . . .
H1B2 H 0.891876 0.516546 0.499805 0.064 Uiso 1 1 calc R U . . .
C2B C 0.62682(14) 0.57908(16) 0.51477(8) 0.0511(6) Uani 1 1 d . . . . .
H2B1 H 0.577834 0.564534 0.496816 0.061 Uiso 1 1 calc R U . . .
H2B2 H 0.625308 0.636874 0.523774 0.061 Uiso 1 1 calc R U . . .
C11B C 0.87666(12) 0.47315(15) 0.43542(8) 0.0455(5) Uani 1 1 d . . . . .
C12B C 0.91298(14) 0.53776(17) 0.41996(9) 0.0545(6) Uani 1 1 d . . . . .
H12B H 0.940646 0.574631 0.440915 0.065 Uiso 1 1 calc R U . . .
C13B C 0.90938(16) 0.5492(2) 0.37423(10) 0.0658(8) Uani 1 1 d . . . . .
H13B H 0.933532 0.594243 0.364099 0.079 Uiso 1 1 calc R U . . .
C14B C 0.87079(16) 0.4950(2) 0.34380(9) 0.0666(8) Uani 1 1 d . . . . .
H14B H 0.868117 0.502527 0.312567 0.080 Uiso 1 1 calc R U . . .
C15B C 0.83610(15) 0.43007(19) 0.35878(9) 0.0613(7) Uani 1 1 d . . . . .
H15B H 0.810345 0.391956 0.337801 0.074 Uiso 1 1 calc R U . . .
C16B C 0.83829(14) 0.41962(17) 0.40389(8) 0.0529(6) Uani 1 1 d . . . . .
H16B H 0.813071 0.374973 0.413575 0.063 Uiso 1 1 calc R U . . .
C17B C 0.82242(13) 0.35631(14) 0.52281(8) 0.0463(5) Uani 1 1 d . . . . .
C18B C 0.87371(17) 0.3665(2) 0.56968(10) 0.0682(8) Uani 1 1 d . . . . .
H18G H 0.879240 0.313954 0.585276 0.102 Uiso 1 1 calc R U . . .
H18H H 0.921952 0.385781 0.566018 0.102 Uiso 1 1 calc R U . . .
H18I H 0.852325 0.406156 0.587321 0.102 Uiso 1 1 calc R U . . .
C19B C 0.74830(15) 0.33103(19) 0.53114(11) 0.0664(8) Uani 1 1 d . . . . .
H19G H 0.753238 0.279673 0.547885 0.100 Uiso 1 1 calc R U . . .
H19H H 0.729724 0.373308 0.548597 0.100 Uiso 1 1 calc R U . . .
H19I H 0.713870 0.323724 0.502341 0.100 Uiso 1 1 calc R U . . .
C20B C 0.8529(2) 0.28730(19) 0.49867(12) 0.0798(10) Uani 1 1 d . . . . .
H20G H 0.858256 0.238289 0.517428 0.120 Uiso 1 1 calc R U . . .
H20H H 0.819034 0.276139 0.470070 0.120 Uiso 1 1 calc R U . . .
H20I H 0.900890 0.303053 0.492970 0.120 Uiso 1 1 calc R U . . .
C21B C 0.64359(13) 0.52645(15) 0.55624(8) 0.0448(5) Uani 1 1 d . . . . .
C22B C 0.70209(14) 0.54581(16) 0.59160(8) 0.0501(6) Uani 1 1 d . . . . .
H22B H 0.731279 0.592382 0.589173 0.060 Uiso 1 1 calc R U . . .
C23B C 0.71831(15) 0.49867(18) 0.62997(8) 0.0573(7) Uani 1 1 d . . . . .
H23B H 0.758279 0.512898 0.653578 0.069 Uiso 1 1 calc R U . . .
C24B C 0.67621(16) 0.43066(19) 0.63392(9) 0.0628(7) Uani 1 1 d . . . . .
H24B H 0.687348 0.397580 0.660048 0.075 Uiso 1 1 calc R U . . .
C25B C 0.61790(16) 0.41143(18) 0.59952(9) 0.0601(7) Uani 1 1 d . . . . .
H25B H 0.588507 0.365139 0.602201 0.072 Uiso 1 1 calc R U . . .
C26B C 0.60177(13) 0.45866(17) 0.56126(8) 0.0513(6) Uani 1 1 d . . . . .
H26B H 0.561311 0.444446 0.537968 0.062 Uiso 1 1 calc R U . . .
C27B C 0.67244(13) 0.62937(15) 0.45079(8) 0.0474(6) Uani 1 1 d . . . . .
C28B C 0.59667(16) 0.62575(19) 0.41964(10) 0.0664(8) Uani 1 1 d . . . . .
H28G H 0.593576 0.667068 0.396098 0.100 Uiso 1 1 calc R U . . .
H28H H 0.589083 0.571661 0.405856 0.100 Uiso 1 1 calc R U . . .
H28I H 0.558767 0.636180 0.436975 0.100 Uiso 1 1 calc R U . . .
C29B C 0.68399(18) 0.71756(16) 0.46839(11) 0.0667(8) Uani 1 1 d . . . . .
H29G H 0.677203 0.755316 0.442939 0.100 Uiso 1 1 calc R U . . .
H29H H 0.648251 0.729983 0.486973 0.100 Uiso 1 1 calc R U . . .
H29I H 0.733855 0.723372 0.486441 0.100 Uiso 1 1 calc R U . . .
C30B C 0.73013(19) 0.6115(2) 0.42367(11) 0.0730(9) Uani 1 1 d . . . . .
H30G H 0.725538 0.650716 0.398965 0.110 Uiso 1 1 calc R U . . .
H30H H 0.779088 0.616131 0.443040 0.110 Uiso 1 1 calc R U . . .
H30I H 0.723132 0.556245 0.411447 0.110 Uiso 1 1 calc R U . . .
O31B O 0.62979(10) 0.39503(12) 0.42815(6) 0.0595(5) Uani 1 1 d . . . . .
C32B C 0.55643(17) 0.3957(2) 0.43509(11) 0.0741(9) Uani 1 1 d . . . . .
H32E H 0.545440 0.448430 0.448037 0.089 Uiso 1 1 calc R U . . .
H32F H 0.549263 0.351546 0.455886 0.089 Uiso 1 1 calc R U . . .
C33B C 0.5076(2) 0.3832(3) 0.38994(13) 0.0946(12) Uani 1 1 d . . . . .
H33E H 0.464419 0.349579 0.392397 0.114 Uiso 1 1 calc R U . . .
H33F H 0.490216 0.436000 0.376005 0.114 Uiso 1 1 calc R U . . .
C34B C 0.55340(18) 0.3413(3) 0.36374(12) 0.0904(11) Uani 1 1 d . . . . .
H34E H 0.548800 0.367427 0.333972 0.108 Uiso 1 1 calc R U . . .
H34F H 0.538383 0.283598 0.359201 0.108 Uiso 1 1 calc R U . . .
C35B C 0.63124(18) 0.3472(3) 0.38992(11) 0.0844(10) Uani 1 1 d . . . . .
H35C H 0.650823 0.292277 0.398957 0.101 Uiso 1 1 calc R U . . .
H35D H 0.662903 0.372898 0.371435 0.101 Uiso 1 1 calc R U . . .
O41B O 0.85589(10) 0.61626(12) 0.55811(6) 0.0613(5) Uani 1 1 d . . . . .
C42B C 0.8817(2) 0.6893(2) 0.54209(12) 0.0852(11) Uani 1 1 d . . . . .
H42G H 0.853056 0.736576 0.549136 0.102 Uiso 1 1 calc R U . . .
H42H H 0.877704 0.686779 0.509184 0.102 Uiso 1 1 calc R U . . .
C43B C 0.9592(2) 0.6962(3) 0.56545(15) 0.1032(13) Uani 1 1 d . . . . .
H43C H 0.991796 0.668798 0.548205 0.124 Uiso 1 1 calc R U . . .
H43D H 0.973955 0.754040 0.569833 0.124 Uiso 1 1 calc R U . . .
C44B C 0.9623(2) 0.6560(2) 0.60849(13) 0.0894(11) Uani 1 1 d . . . . .
H44G H 0.969510 0.696285 0.633180 0.107 Uiso 0.25(3) 1 calc R U P D 1
H44H H 1.003116 0.616184 0.614554 0.107 Uiso 0.25(3) 1 calc R U P D 1
H44I H 1.012268 0.635111 0.620953 0.107 Uiso 0.75(3) 1 calc R U P D 2
H44J H 0.947523 0.693495 0.630474 0.107 Uiso 0.75(3) 1 calc R U P D 2
C45B C 0.8897(14) 0.6136(16) 0.6043(7) 0.058(5) Uani 0.25(3) 1 d . U P D 1
H45E H 0.896930 0.556517 0.614715 0.070 Uiso 0.25(3) 1 calc R U P D 1
H45F H 0.858864 0.641801 0.622436 0.070 Uiso 0.25(3) 1 calc R U P D 1
C45' C 0.9100(6) 0.5895(7) 0.5972(4) 0.078(2) Uani 0.75(3) 1 d . U P D 2
H45G H 0.885917 0.577840 0.622672 0.094 Uiso 0.75(3) 1 calc R U P D 2
H45H H 0.935089 0.539504 0.590198 0.094 Uiso 0.75(3) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O31 1.995(4) . ?
Li1 N1 2.000(4) . ?
Li1 N2 2.041(4) . ?
Li1 Li2 2.401(5) . ?
Li2 O41 1.971(4) . ?
Li2 N2 2.000(4) . ?
Li2 N1 2.012(4) . ?
Li2 C1 2.615(5) . ?
Li2 C22 2.777(5) . ?
N1 C1 1.455(3) . ?
N1 C17 1.469(3) . ?
N2 C2 1.451(3) . ?
N2 C27 1.470(3) . ?
C1 C11 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C21 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C12 1.384(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.526(3) . ?
C17 C19 1.537(3) . ?
C17 C18 1.539(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.382(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.521(4) . ?
C27 C30 1.524(4) . ?
C27 C28 1.534(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C32 1.430(3) . ?
O31 C35 1.431(3) . ?
C32 C33' 1.504(6) . ?
C32 C33 1.556(9) . ?
C32 H32G 0.9900 . ?
C32 H32H 0.9900 . ?
C32 H32I 0.9900 . ?
C32 H32J 0.9900 . ?
C33 C34 1.445(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33' C34 1.456(7) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34 C35 1.497(4) . ?
C34 H34G 0.9900 . ?
C34 H34H 0.9900 . ?
C34 H34I 0.9900 . ?
C34 H34J 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O41 C42 1.432(3) . ?
O41 C45 1.440(3) . ?
C42 C43 1.479(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.467(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.477(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Li1A O31A 1.992(4) . ?
Li1A N1A 2.003(4) . ?
Li1A N2A 2.033(4) . ?
Li1A Li2A 2.387(5) . ?
Li2A O41A 1.948(4) . ?
Li2A N2A 2.003(4) . ?
Li2A N1A 2.004(4) . ?
Li2A C1A 2.621(4) . ?
N1A C1A 1.455(3) . ?
N1A C17A 1.473(3) . ?
N2A C2A 1.453(3) . ?
N2A C27A 1.470(3) . ?
C1A C11A 1.530(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C21A 1.496(4) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C11A C12A 1.381(3) . ?
C11A C16A 1.388(3) . ?
C12A C13A 1.386(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.529(3) . ?
C17A C19A 1.533(3) . ?
C17A C20A 1.536(4) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.374(4) . ?
C21A C26A 1.386(4) . ?
C22A C23A 1.369(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.338(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.374(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.395(6) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.506(4) . ?
C27A C29A 1.517(5) . ?
C27A C30A 1.526(5) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O31A C35A 1.404(3) . ?
O31A C32' 1.437(10) . ?
O31A C32A 1.481(6) . ?
C32A C33A 1.442(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32' C33A 1.472(12) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33A C34A 1.438(13) . ?
C33A C34' 1.569(16) . ?
C33A H33G 0.9900 . ?
C33A H33H 0.9900 . ?
C33A H33I 0.9900 . ?
C33A H33J 0.9900 . ?
C34A C35A 1.453(11) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34' C35A 1.426(14) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35A H35G 0.9900 . ?
C35A H35H 0.9900 . ?
C35A H35I 0.9900 . ?
C35A H35J 0.9900 . ?
O41A C45A 1.436(3) . ?
O41A C42A 1.435(6) . ?
O41A C42' 1.520(7) . ?
C42A C43A 1.476(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42' C43A 1.396(8) . ?
C42' H42E 0.9900 . ?
C42' H42F 0.9900 . ?
C43A C44A 1.476(5) . ?
C43A H43G 0.9900 . ?
C43A H43H 0.9900 . ?
C43A H43I 0.9900 . ?
C43A H43J 0.9900 . ?
C44A C45A 1.502(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
Li1B O31B 1.970(4) . ?
Li1B N1B 2.003(4) . ?
Li1B N2B 2.021(4) . ?
Li1B Li2B 2.388(6) . ?
Li2B O41B 1.984(4) . ?
Li2B N2B 2.024(4) . ?
Li2B N1B 2.042(5) . ?
Li2B C1B 2.657(5) . ?
N1B C17B 1.468(3) . ?
N1B C1B 1.470(3) . ?
N2B C2B 1.460(3) . ?
N2B C27B 1.472(3) . ?
C1B C11B 1.512(3) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C21B 1.508(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C11B C16B 1.386(4) . ?
C11B C12B 1.392(4) . ?
C12B C13B 1.393(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.374(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.373(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.376(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C19B 1.512(4) . ?
C17B C20B 1.523(4) . ?
C17B C18B 1.552(4) . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C21B C26B 1.385(4) . ?
C21B C22B 1.400(3) . ?
C22B C23B 1.381(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.384(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.379(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.380(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C30B 1.513(4) . ?
C27B C28B 1.528(4) . ?
C27B C29B 1.544(4) . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B H29G 0.9800 . ?
C29B H29H 0.9800 . ?
C29B H29I 0.9800 . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
O31B C35B 1.409(3) . ?
O31B C32B 1.424(4) . ?
C32B C33B 1.497(5) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C33B C34B 1.456(5) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B C35B 1.504(5) . ?
C34B H34E 0.9900 . ?
C34B H34F 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
O41B C42B 1.417(4) . ?
O41B C45B 1.42(2) . ?
O41B C45' 1.459(8) . ?
C42B C43B 1.473(5) . ?
C42B H42G 0.9900 . ?
C42B H42H 0.9900 . ?
C43B C44B 1.458(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45' 1.456(8) . ?
C44B C45B 1.50(2) . ?
C44B H44G 0.9900 . ?
C44B H44H 0.9900 . ?
C44B H44I 0.9900 . ?
C44B H44J 0.9900 . ?
C45B H45E 0.9900 . ?
C45B H45F 0.9900 . ?
C45' H45G 0.9900 . ?
C45' H45H 0.9900 . ?

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
O31 Li1 N1 133.8(2) . . ?
O31 Li1 N2 120.2(2) . . ?
N1 Li1 N2 105.99(18) . . ?
O31 Li1 Li2 171.1(2) . . ?
N1 Li1 Li2 53.48(14) . . ?
N2 Li1 Li2 52.77(13) . . ?
O41 Li2 N2 128.0(2) . . ?
O41 Li2 N1 122.4(2) . . ?
N2 Li2 N1 107.07(18) . . ?
O41 Li2 Li1 169.8(3) . . ?
N2 Li2 Li1 54.34(14) . . ?
N1 Li2 Li1 53.00(14) . . ?
O41 Li2 C1 96.67(17) . . ?
N2 Li2 C1 119.67(18) . . ?
N1 Li2 C1 33.56(10) . . ?
Li1 Li2 C1 75.24(15) . . ?
O41 Li2 C22 91.68(16) . . ?
N2 Li2 C22 77.94(15) . . ?
N1 Li2 C22 117.51(18) . . ?
Li1 Li2 C22 98.44(18) . . ?
C1 Li2 C22 146.63(17) . . ?
C1 N1 C17 113.77(18) . . ?
C1 N1 Li1 124.40(19) . . ?
C17 N1 Li1 116.47(18) . . ?
C1 N1 Li2 96.57(18) . . ?
C17 N1 Li2 124.53(18) . . ?
Li1 N1 Li2 73.52(16) . . ?
C2 N2 C27 112.29(18) . . ?
C2 N2 Li2 116.49(19) . . ?
C27 N2 Li2 120.12(19) . . ?
C2 N2 Li1 118.03(19) . . ?
C27 N2 Li1 111.63(18) . . ?
Li2 N2 Li1 72.88(16) . . ?
N1 C1 C11 117.60(19) . . ?
N1 C1 Li2 49.87(13) . . ?
C11 C1 Li2 128.38(18) . . ?
N1 C1 H1A 107.9 . . ?
C11 C1 H1A 107.9 . . ?
Li2 C1 H1A 58.1 . . ?
N1 C1 H1B 107.9 . . ?
C11 C1 H1B 107.9 . . ?
Li2 C1 H1B 123.7 . . ?
H1A C1 H1B 107.2 . . ?
N2 C2 C21 110.83(19) . . ?
N2 C2 H2A 109.5 . . ?
C21 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C21 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C12 C11 C16 117.4(2) . . ?
C12 C11 C1 122.4(2) . . ?
C16 C11 C1 120.0(2) . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N1 C17 C20 106.88(18) . . ?
N1 C17 C19 111.80(18) . . ?
C20 C17 C19 108.2(2) . . ?
N1 C17 C18 113.9(2) . . ?
C20 C17 C18 107.7(2) . . ?
C19 C17 C18 108.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.6(2) . . ?
C22 C21 C2 120.3(2) . . ?
C26 C21 C2 122.2(2) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 Li2 123.3(2) . . ?
C21 C22 Li2 86.21(16) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
Li2 C22 H22 60.4 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N2 C27 C29 107.0(2) . . ?
N2 C27 C30 112.9(2) . . ?
C29 C27 C30 109.4(3) . . ?
N2 C27 C28 114.1(2) . . ?
C29 C27 C28 106.0(3) . . ?
C30 C27 C28 107.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 O31 C35 109.3(2) . . ?
C32 O31 Li1 117.8(2) . . ?
C35 O31 Li1 132.60(19) . . ?
O31 C32 C33' 106.2(3) . . ?
O31 C32 C33 102.5(4) . . ?
O31 C32 H32G 111.3 . . ?
C33 C32 H32G 111.3 . . ?
O31 C32 H32H 111.3 . . ?
C33 C32 H32H 111.3 . . ?
H32G C32 H32H 109.2 . . ?
O31 C32 H32I 110.5 . . ?
C33' C32 H32I 110.5 . . ?
O31 C32 H32J 110.5 . . ?
C33' C32 H32J 110.5 . . ?
H32I C32 H32J 108.7 . . ?
C34 C33 C32 102.4(6) . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33' C32 104.4(4) . . ?
C34 C33' H33C 110.9 . . ?
C32 C33' H33C 110.9 . . ?
C34 C33' H33D 110.9 . . ?
C32 C33' H33D 110.9 . . ?
H33C C33' H33D 108.9 . . ?
C33 C34 C35 106.0(4) . . ?
C33' C34 C35 104.6(3) . . ?
C33 C34 H34G 110.5 . . ?
C35 C34 H34G 110.5 . . ?
C33 C34 H34H 110.5 . . ?
C35 C34 H34H 110.5 . . ?
H34G C34 H34H 108.7 . . ?
C33' C34 H34I 110.8 . . ?
C35 C34 H34I 110.8 . . ?
C33' C34 H34J 110.8 . . ?
C35 C34 H34J 110.8 . . ?
H34I C34 H34J 108.9 . . ?
O31 C35 C34 106.5(2) . . ?
O31 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
O31 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C42 O41 C45 107.98(19) . . ?
C42 O41 Li2 126.68(18) . . ?
C45 O41 Li2 125.30(18) . . ?
O41 C42 C43 108.2(2) . . ?
O41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O41 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C42 103.1(3) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C43 C44 C45 105.4(3) . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O41 C45 C44 105.8(2) . . ?
O41 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
O41 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
O31A Li1A N1A 132.2(2) . . ?
O31A Li1A N2A 121.6(2) . . ?
N1A Li1A N2A 105.99(18) . . ?
O31A Li1A Li2A 174.0(2) . . ?
N1A Li1A Li2A 53.44(14) . . ?
N2A Li1A Li2A 53.14(14) . . ?
O41A Li2A N2A 126.9(2) . . ?
O41A Li2A N1A 124.0(2) . . ?
N2A Li2A N1A 107.13(19) . . ?
O41A Li2A Li1A 174.2(2) . . ?
N2A Li2A Li1A 54.32(14) . . ?
N1A Li2A Li1A 53.41(14) . . ?
O41A Li2A C1A 99.37(17) . . ?
N2A Li2A C1A 118.96(18) . . ?
N1A Li2A C1A 33.41(9) . . ?
Li1A Li2A C1A 76.05(15) . . ?
C1A N1A C17A 113.10(17) . . ?
C1A N1A Li1A 126.00(18) . . ?
C17A N1A Li1A 115.86(17) . . ?
C1A N1A Li2A 97.28(17) . . ?
C17A N1A Li2A 124.05(18) . . ?
Li1A N1A Li2A 73.16(16) . . ?
C2A N2A C27A 111.99(19) . . ?
C2A N2A Li2A 114.7(2) . . ?
C27A N2A Li2A 120.0(2) . . ?
C2A N2A Li1A 119.7(2) . . ?
C27A N2A Li1A 112.96(19) . . ?
Li2A N2A Li1A 72.54(16) . . ?
N1A C1A C11A 118.74(18) . . ?
N1A C1A Li2A 49.31(13) . . ?
C11A C1A Li2A 140.57(18) . . ?
N1A C1A H1A1 107.6 . . ?
C11A C1A H1A1 107.6 . . ?
Li2A C1A H1A1 59.2 . . ?
N1A C1A H1A2 107.6 . . ?
C11A C1A H1A2 107.6 . . ?
Li2A C1A H1A2 111.8 . . ?
H1A1 C1A H1A2 107.1 . . ?
N2A C2A C21A 111.6(2) . . ?
N2A C2A H2A1 109.3 . . ?
C21A C2A H2A1 109.3 . . ?
N2A C2A H2A2 109.3 . . ?
C21A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 108.0 . . ?
C12A C11A C16A 117.0(2) . . ?
C12A C11A C1A 122.1(2) . . ?
C16A C11A C1A 120.6(2) . . ?
C11A C12A C13A 122.0(2) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C14A C13A C12A 119.9(3) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A C13A 119.2(2) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C14A C15A C16A 120.6(2) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C11A C16A C15A 121.3(2) . . ?
C11A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
N1A C17A C18A 106.99(19) . . ?
N1A C17A C19A 113.39(19) . . ?
C18A C17A C19A 108.1(2) . . ?
N1A C17A C20A 111.68(19) . . ?
C18A C17A C20A 108.0(2) . . ?
C19A C17A C20A 108.5(2) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A C26A 117.7(3) . . ?
C22A C21A C2A 120.5(3) . . ?
C26A C21A C2A 121.9(3) . . ?
C23A C22A C21A 121.5(4) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C24A C23A C22A 120.9(4) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C25A 120.0(4) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C26A 119.7(4) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 120.2(4) . . ?
C21A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
N2A C27A C28A 108.1(2) . . ?
N2A C27A C29A 113.1(3) . . ?
C28A C27A C29A 106.7(3) . . ?
N2A C27A C30A 113.6(3) . . ?
C28A C27A C30A 107.2(3) . . ?
C29A C27A C30A 107.7(4) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C35A O31A C32' 104.1(5) . . ?
C35A O31A C32A 107.4(3) . . ?
C35A O31A Li1A 131.8(2) . . ?
C32' O31A Li1A 121.0(4) . . ?
C32A O31A Li1A 119.3(3) . . ?
C33A C32A O31A 104.2(4) . . ?
C33A C32A H32A 110.9 . . ?
O31A C32A H32A 110.9 . . ?
C33A C32A H32B 110.9 . . ?
O31A C32A H32B 110.9 . . ?
H32A C32A H32B 108.9 . . ?
O31A C32' C33A 104.9(7) . . ?
O31A C32' H32C 110.8 . . ?
C33A C32' H32C 110.8 . . ?
O31A C32' H32D 110.8 . . ?
C33A C32' H32D 110.8 . . ?
H32C C32' H32D 108.8 . . ?
C34A C33A C32A 109.4(5) . . ?
C32' C33A C34' 105.6(7) . . ?
C34A C33A H33G 109.8 . . ?
C32A C33A H33G 109.8 . . ?
C34A C33A H33H 109.8 . . ?
C32A C33A H33H 109.8 . . ?
H33G C33A H33H 108.2 . . ?
C32' C33A H33I 110.6 . . ?
C34' C33A H33I 110.6 . . ?
C32' C33A H33J 110.6 . . ?
C34' C33A H33J 110.6 . . ?
H33I C33A H33J 108.7 . . ?
C33A C34A C35A 106.2(8) . . ?
C33A C34A H34A 110.5 . . ?
C35A C34A H34A 110.5 . . ?
C33A C34A H34B 110.5 . . ?
C35A C34A H34B 110.5 . . ?
H34A C34A H34B 108.7 . . ?
C35A C34' C33A 100.9(8) . . ?
C35A C34' H34C 111.6 . . ?
C33A C34' H34C 111.6 . . ?
C35A C34' H34D 111.6 . . ?
C33A C34' H34D 111.6 . . ?
H34C C34' H34D 109.4 . . ?
O31A C35A C34' 109.5(7) . . ?
O31A C35A C34A 108.4(5) . . ?
O31A C35A H35G 110.0 . . ?
C34A C35A H35G 110.0 . . ?
O31A C35A H35H 110.0 . . ?
C34A C35A H35H 110.0 . . ?
H35G C35A H35H 108.4 . . ?
O31A C35A H35I 109.8 . . ?
C34' C35A H35I 109.8 . . ?
O31A C35A H35J 109.8 . . ?
C34' C35A H35J 109.8 . . ?
H35I C35A H35J 108.2 . . ?
C45A O41A C42A 99.9(3) . . ?
C45A O41A C42' 108.5(3) . . ?
C45A O41A Li2A 129.7(2) . . ?
C42A O41A Li2A 128.0(3) . . ?
C42' O41A Li2A 118.9(3) . . ?
O41A C42A C43A 104.5(5) . . ?
O41A C42A H42C 110.8 . . ?
C43A C42A H42C 110.8 . . ?
O41A C42A H42D 110.8 . . ?
C43A C42A H42D 110.8 . . ?
H42C C42A H42D 108.9 . . ?
C43A C42' O41A 104.2(5) . . ?
C43A C42' H42E 110.9 . . ?
O41A C42' H42E 110.9 . . ?
C43A C42' H42F 110.9 . . ?
O41A C42' H42F 110.9 . . ?
H42E C42' H42F 108.9 . . ?
C42' C43A C44A 108.2(4) . . ?
C44A C43A C42A 104.1(4) . . ?
C44A C43A H43G 110.9 . . ?
C42A C43A H43G 110.9 . . ?
C44A C43A H43H 110.9 . . ?
C42A C43A H43H 110.9 . . ?
H43G C43A H43H 109.0 . . ?
C42' C43A H43I 110.1 . . ?
C44A C43A H43I 110.1 . . ?
C42' C43A H43J 110.1 . . ?
C44A C43A H43J 110.1 . . ?
H43I C43A H43J 108.4 . . ?
C43A C44A C45A 103.7(3) . . ?
C43A C44A H44C 111.0 . . ?
C45A C44A H44C 111.0 . . ?
C43A C44A H44D 111.0 . . ?
C45A C44A H44D 111.0 . . ?
H44C C44A H44D 109.0 . . ?
O41A C45A C44A 105.6(2) . . ?
O41A C45A H45C 110.6 . . ?
C44A C45A H45C 110.6 . . ?
O41A C45A H45D 110.6 . . ?
C44A C45A H45D 110.6 . . ?
H45C C45A H45D 108.7 . . ?
O31B Li1B N1B 134.3(2) . . ?
O31B Li1B N2B 117.3(2) . . ?
N1B Li1B N2B 108.2(2) . . ?
O31B Li1B Li2B 167.5(3) . . ?
N1B Li1B Li2B 54.60(15) . . ?
N2B Li1B Li2B 53.88(14) . . ?
O41B Li2B N2B 126.9(2) . . ?
O41B Li2B N1B 122.5(2) . . ?
N2B Li2B N1B 106.6(2) . . ?
O41B Li2B Li1B 166.5(3) . . ?
N2B Li2B Li1B 53.78(15) . . ?
N1B Li2B Li1B 53.06(15) . . ?
O41B Li2B C1B 94.68(17) . . ?
N2B Li2B C1B 120.7(2) . . ?
N1B Li2B C1B 33.30(10) . . ?
Li1B Li2B C1B 76.17(16) . . ?
C17B N1B C1B 113.32(19) . . ?
C17B N1B Li1B 115.10(19) . . ?
C1B N1B Li1B 127.19(19) . . ?
C17B N1B Li2B 124.03(19) . . ?
C1B N1B Li2B 96.98(19) . . ?
Li1B N1B Li2B 72.34(17) . . ?
C2B N2B C27B 111.70(18) . . ?
C2B N2B Li1B 121.26(19) . . ?
C27B N2B Li1B 112.29(18) . . ?
C2B N2B Li2B 113.42(19) . . ?
C27B N2B Li2B 121.13(19) . . ?
Li1B N2B Li2B 72.34(17) . . ?
N1B C1B C11B 116.5(2) . . ?
N1B C1B Li2B 49.73(14) . . ?
C11B C1B Li2B 120.12(19) . . ?
N1B C1B H1B1 108.2 . . ?
C11B C1B H1B1 108.2 . . ?
Li2B C1B H1B1 131.7 . . ?
N1B C1B H1B2 108.2 . . ?
C11B C1B H1B2 108.2 . . ?
Li2B C1B H1B2 59.8 . . ?
H1B1 C1B H1B2 107.3 . . ?
N2B C2B C21B 111.56(19) . . ?
N2B C2B H2B1 109.3 . . ?
C21B C2B H2B1 109.3 . . ?
N2B C2B H2B2 109.3 . . ?
C21B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 108.0 . . ?
C16B C11B C12B 117.8(2) . . ?
C16B C11B C1B 122.0(2) . . ?
C12B C11B C1B 120.3(2) . . ?
C11B C12B C13B 121.0(3) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C14B C13B C12B 119.8(3) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C15B C14B C13B 119.7(3) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 120.6(3) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B C11B 121.1(3) . . ?
C15B C16B H16B 119.5 . . ?
C11B C16B H16B 119.5 . . ?
N1B C17B C19B 107.27(19) . . ?
N1B C17B C20B 114.3(2) . . ?
C19B C17B C20B 108.7(2) . . ?
N1B C17B C18B 112.0(2) . . ?
C19B C17B C18B 106.5(2) . . ?
C20B C17B C18B 107.7(2) . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C17B C20B H20G 109.5 . . ?
C17B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C17B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C26B C21B C22B 117.6(2) . . ?
C26B C21B C2B 122.0(2) . . ?
C22B C21B C2B 120.4(2) . . ?
C23B C22B C21B 121.4(2) . . ?
C23B C22B H22B 119.3 . . ?
C21B C22B H22B 119.3 . . ?
C22B C23B C24B 119.8(2) . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B H23B 120.1 . . ?
C25B C24B C23B 119.3(3) . . ?
C25B C24B H24B 120.4 . . ?
C23B C24B H24B 120.4 . . ?
C24B C25B C26B 120.8(3) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C25B C26B C21B 121.1(2) . . ?
C25B C26B H26B 119.5 . . ?
C21B C26B H26B 119.5 . . ?
N2B C27B C30B 107.19(19) . . ?
N2B C27B C28B 113.0(2) . . ?
C30B C27B C28B 108.8(2) . . ?
N2B C27B C29B 112.6(2) . . ?
C30B C27B C29B 107.9(2) . . ?
C28B C27B C29B 107.2(2) . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C27B C29B H29G 109.5 . . ?
C27B C29B H29H 109.5 . . ?
H29G C29B H29H 109.5 . . ?
C27B C29B H29I 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C27B C30B H30G 109.5 . . ?
C27B C30B H30H 109.5 . . ?
H30G C30B H30H 109.5 . . ?
C27B C30B H30I 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C35B O31B C32B 108.1(2) . . ?
C35B O31B Li1B 130.6(2) . . ?
C32B O31B Li1B 121.3(2) . . ?
O31B C32B C33B 106.3(3) . . ?
O31B C32B H32E 110.5 . . ?
C33B C32B H32E 110.5 . . ?
O31B C32B H32F 110.5 . . ?
C33B C32B H32F 110.5 . . ?
H32E C32B H32F 108.7 . . ?
C34B C33B C32B 104.8(3) . . ?
C34B C33B H33E 110.8 . . ?
C32B C33B H33E 110.8 . . ?
C34B C33B H33F 110.8 . . ?
C32B C33B H33F 110.8 . . ?
H33E C33B H33F 108.9 . . ?
C33B C34B C35B 106.8(3) . . ?
C33B C34B H34E 110.4 . . ?
C35B C34B H34E 110.4 . . ?
C33B C34B H34F 110.4 . . ?
C35B C34B H34F 110.4 . . ?
H34E C34B H34F 108.6 . . ?
O31B C35B C34B 107.0(3) . . ?
O31B C35B H35C 110.3 . . ?
C34B C35B H35C 110.3 . . ?
O31B C35B H35D 110.3 . . ?
C34B C35B H35D 110.3 . . ?
H35C C35B H35D 108.6 . . ?
C42B O41B C45B 104.8(9) . . ?
C42B O41B C45' 108.1(3) . . ?
C42B O41B Li2B 126.4(2) . . ?
C45B O41B Li2B 128.7(9) . . ?
C45' O41B Li2B 121.8(4) . . ?
O41B C42B C43B 105.5(3) . . ?
O41B C42B H42G 110.6 . . ?
C43B C42B H42G 110.6 . . ?
O41B C42B H42H 110.6 . . ?
C43B C42B H42H 110.6 . . ?
H42G C42B H42H 108.8 . . ?
C44B C43B C42B 104.6(3) . . ?
C44B C43B H43C 110.8 . . ?
C42B C43B H43C 110.8 . . ?
C44B C43B H43D 110.8 . . ?
C42B C43B H43D 110.8 . . ?
H43C C43B H43D 108.9 . . ?
C45' C44B C43B 103.2(4) . . ?
C43B C44B C45B 105.4(8) . . ?
C43B C44B H44G 110.7 . . ?
C45B C44B H44G 110.7 . . ?
C43B C44B H44H 110.7 . . ?
C45B C44B H44H 110.7 . . ?
H44G C44B H44H 108.8 . . ?
C45' C44B H44I 111.1 . . ?
C43B C44B H44I 111.1 . . ?
C45' C44B H44J 111.1 . . ?
C43B C44B H44J 111.1 . . ?
H44I C44B H44J 109.1 . . ?
O41B C45B C44B 106.0(14) . . ?
O41B C45B H45E 110.5 . . ?
C44B C45B H45E 110.5 . . ?
O41B C45B H45F 110.5 . . ?
C44B C45B H45F 110.5 . . ?
H45E C45B H45F 108.7 . . ?
C44B C45' O41B 106.3(5) . . ?
C44B C45' H45G 110.5 . . ?
O41B C45' H45G 110.5 . . ?
C44B C45' H45H 110.5 . . ?
O41B C45' H45H 110.5 . . ?
H45G C45' H45H 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N1 C1 C11 -109.2(2) . . . . ?
Li1 N1 C1 C11 43.9(3) . . . . ?
Li2 N1 C1 C11 118.4(2) . . . . ?
C17 N1 C1 Li2 132.4(2) . . . . ?
Li1 N1 C1 Li2 -74.5(2) . . . . ?
C27 N2 C2 C21 174.2(2) . . . . ?
Li2 N2 C2 C21 30.1(3) . . . . ?
Li1 N2 C2 C21 -53.8(3) . . . . ?
N1 C1 C11 C12 8.4(3) . . . . ?
Li2 C1 C11 C12 67.5(3) . . . . ?
N1 C1 C11 C16 -168.1(2) . . . . ?
Li2 C1 C11 C16 -109.0(3) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
C1 C11 C12 C13 -174.6(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C1 C11 C16 C15 175.0(3) . . . . ?
C1 N1 C17 C20 167.2(2) . . . . ?
Li1 N1 C17 C20 11.8(3) . . . . ?
Li2 N1 C17 C20 -75.8(3) . . . . ?
C1 N1 C17 C19 -74.6(2) . . . . ?
Li1 N1 C17 C19 130.0(2) . . . . ?
Li2 N1 C17 C19 42.4(3) . . . . ?
C1 N1 C17 C18 48.3(3) . . . . ?
Li1 N1 C17 C18 -107.0(2) . . . . ?
Li2 N1 C17 C18 165.4(2) . . . . ?
N2 C2 C21 C22 -66.6(3) . . . . ?
N2 C2 C21 C26 113.2(3) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
C2 C21 C22 C23 178.4(2) . . . . ?
C26 C21 C22 Li2 -128.6(2) . . . . ?
C2 C21 C22 Li2 51.2(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
Li2 C22 C23 C24 109.4(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
C24 C25 C26 C21 1.5(4) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C2 C21 C26 C25 -179.8(2) . . . . ?
C2 N2 C27 C29 -171.6(3) . . . . ?
Li2 N2 C27 C29 -28.9(3) . . . . ?
Li1 N2 C27 C29 53.2(3) . . . . ?
C2 N2 C27 C30 67.9(3) . . . . ?
Li2 N2 C27 C30 -149.4(3) . . . . ?
Li1 N2 C27 C30 -67.2(3) . . . . ?
C2 N2 C27 C28 -54.7(3) . . . . ?
Li2 N2 C27 C28 88.0(3) . . . . ?
Li1 N2 C27 C28 170.2(2) . . . . ?
C35 O31 C32 C33' -9.8(5) . . . . ?
Li1 O31 C32 C33' 176.2(5) . . . . ?
C35 O31 C32 C33 27.9(6) . . . . ?
Li1 O31 C32 C33 -146.2(6) . . . . ?
O31 C32 C33 C34 -36.4(9) . . . . ?
O31 C32 C33' C34 25.2(7) . . . . ?
C32 C33 C34 C35 31.2(9) . . . . ?
C32 C33' C34 C35 -30.2(7) . . . . ?
C32 O31 C35 C34 -9.1(4) . . . . ?
Li1 O31 C35 C34 163.7(3) . . . . ?
C33 C34 C35 O31 -15.3(8) . . . . ?
C33' C34 C35 O31 24.9(5) . . . . ?
C45 O41 C42 C43 6.0(4) . . . . ?
Li2 O41 C42 C43 -176.1(3) . . . . ?
O41 C42 C43 C44 -23.0(4) . . . . ?
C42 C43 C44 C45 30.9(4) . . . . ?
C42 O41 C45 C44 13.5(4) . . . . ?
Li2 O41 C45 C44 -164.4(3) . . . . ?
C43 C44 C45 O41 -28.0(4) . . . . ?
C17A N1A C1A C11A -94.4(2) . . . . ?
Li1A N1A C1A C11A 59.2(3) . . . . ?
Li2A N1A C1A C11A 133.7(2) . . . . ?
C17A N1A C1A Li2A 131.9(2) . . . . ?
Li1A N1A C1A Li2A -74.4(2) . . . . ?
C27A N2A C2A C21A 178.8(2) . . . . ?
Li2A N2A C2A C21A 37.7(3) . . . . ?
Li1A N2A C2A C21A -45.5(3) . . . . ?
N1A C1A C11A C12A -23.9(3) . . . . ?
Li2A C1A C11A C12A 35.9(4) . . . . ?
N1A C1A C11A C16A 161.1(2) . . . . ?
Li2A C1A C11A C16A -139.1(3) . . . . ?
C16A C11A C12A C13A 0.7(4) . . . . ?
C1A C11A C12A C13A -174.4(2) . . . . ?
C11A C12A C13A C14A -1.2(4) . . . . ?
C12A C13A C14A C15A 0.6(4) . . . . ?
C13A C14A C15A C16A 0.4(4) . . . . ?
C12A C11A C16A C15A 0.3(4) . . . . ?
C1A C11A C16A C15A 175.5(2) . . . . ?
C14A C15A C16A C11A -0.9(4) . . . . ?
C1A N1A C17A C18A 167.83(19) . . . . ?
Li1A N1A C17A C18A 11.4(3) . . . . ?
Li2A N1A C17A C18A -75.1(3) . . . . ?
C1A N1A C17A C19A 48.7(3) . . . . ?
Li1A N1A C17A C19A -107.7(2) . . . . ?
Li2A N1A C17A C19A 165.8(2) . . . . ?
C1A N1A C17A C20A -74.2(2) . . . . ?
Li1A N1A C17A C20A 129.4(2) . . . . ?
Li2A N1A C17A C20A 42.9(3) . . . . ?
N2A C2A C21A C22A -75.9(3) . . . . ?
N2A C2A C21A C26A 104.8(3) . . . . ?
C26A C21A C22A C23A -0.9(4) . . . . ?
C2A C21A C22A C23A 179.8(3) . . . . ?
C21A C22A C23A C24A 0.6(5) . . . . ?
C22A C23A C24A C25A 1.3(6) . . . . ?
C23A C24A C25A C26A -2.7(6) . . . . ?
C22A C21A C26A C25A -0.6(4) . . . . ?
C2A C21A C26A C25A 178.7(2) . . . . ?
C24A C25A C26A C21A 2.4(5) . . . . ?
C2A N2A C27A C28A -179.4(3) . . . . ?
Li2A N2A C27A C28A -40.6(3) . . . . ?
Li1A N2A C27A C28A 41.8(3) . . . . ?
C2A N2A C27A C29A 62.7(4) . . . . ?
Li2A N2A C27A C29A -158.5(3) . . . . ?
Li1A N2A C27A C29A -76.1(4) . . . . ?
C2A N2A C27A C30A -60.5(4) . . . . ?
Li2A N2A C27A C30A 78.3(4) . . . . ?
Li1A N2A C27A C30A 160.7(3) . . . . ?
C35A O31A C32A C33A 21.4(7) . . . . ?
Li1A O31A C32A C33A -170.8(4) . . . . ?
C35A O31A C32' C33A -34.7(14) . . . . ?
Li1A O31A C32' C33A 163.2(7) . . . . ?
O31A C32A C33A C34A -16.3(8) . . . . ?
O31A C32' C33A C34' 17.8(14) . . . . ?
C32A C33A C34A C35A 5.5(11) . . . . ?
C32' C33A C34' C35A 5.1(11) . . . . ?
C32' O31A C35A C34' 40.6(13) . . . . ?
Li1A O31A C35A C34' -160.2(6) . . . . ?
C32A O31A C35A C34A -18.6(10) . . . . ?
Li1A O31A C35A C34A 175.7(7) . . . . ?
C33A C34' C35A O31A -27.6(9) . . . . ?
C33A C34A C35A O31A 8.4(12) . . . . ?
C45A O41A C42A C43A -46.7(7) . . . . ?
Li2A O41A C42A C43A 149.6(4) . . . . ?
C45A O41A C42' C43A 13.6(10) . . . . ?
Li2A O41A C42' C43A 176.4(5) . . . . ?
O41A C42' C43A C44A -28.2(10) . . . . ?
O41A C42A C43A C44A 33.3(8) . . . . ?
C42' C43A C44A C45A 32.2(7) . . . . ?
C42A C43A C44A C45A -6.6(6) . . . . ?
C42A O41A C45A C44A 42.3(6) . . . . ?
C42' O41A C45A C44A 5.9(6) . . . . ?
Li2A O41A C45A C44A -154.4(3) . . . . ?
C43A C44A C45A O41A -22.2(4) . . . . ?
C17B N1B C1B C11B 119.9(2) . . . . ?
Li1B N1B C1B C11B -35.1(4) . . . . ?
Li2B N1B C1B C11B -108.2(2) . . . . ?
C17B N1B C1B Li2B -131.8(2) . . . . ?
Li1B N1B C1B Li2B 73.1(2) . . . . ?
C27B N2B C2B C21B -170.9(2) . . . . ?
Li1B N2B C2B C21B 53.1(3) . . . . ?
Li2B N2B C2B C21B -29.8(3) . . . . ?
N1B C1B C11B C16B -36.4(3) . . . . ?
Li2B C1B C11B C16B -93.3(3) . . . . ?
N1B C1B C11B C12B 143.2(2) . . . . ?
Li2B C1B C11B C12B 86.3(3) . . . . ?
C16B C11B C12B C13B 1.5(4) . . . . ?
C1B C11B C12B C13B -178.2(2) . . . . ?
C11B C12B C13B C14B -1.4(4) . . . . ?
C12B C13B C14B C15B 0.0(4) . . . . ?
C13B C14B C15B C16B 1.4(4) . . . . ?
C14B C15B C16B C11B -1.4(4) . . . . ?
C12B C11B C16B C15B -0.1(4) . . . . ?
C1B C11B C16B C15B 179.5(2) . . . . ?
C1B N1B C17B C19B -177.0(2) . . . . ?
Li1B N1B C17B C19B -18.7(3) . . . . ?
Li2B N1B C17B C19B 66.3(3) . . . . ?
C1B N1B C17B C20B -56.4(3) . . . . ?
Li1B N1B C17B C20B 101.9(3) . . . . ?
Li2B N1B C17B C20B -173.2(2) . . . . ?
C1B N1B C17B C18B 66.5(3) . . . . ?
Li1B N1B C17B C18B -135.2(2) . . . . ?
Li2B N1B C17B C18B -50.3(3) . . . . ?
N2B C2B C21B C26B -108.8(3) . . . . ?
N2B C2B C21B C22B 72.2(3) . . . . ?
C26B C21B C22B C23B 0.8(4) . . . . ?
C2B C21B C22B C23B 179.8(2) . . . . ?
C21B C22B C23B C24B 0.0(4) . . . . ?
C22B C23B C24B C25B -0.7(4) . . . . ?
C23B C24B C25B C26B 0.7(4) . . . . ?
C24B C25B C26B C21B 0.1(4) . . . . ?
C22B C21B C26B C25B -0.8(4) . . . . ?
C2B C21B C26B C25B -179.8(2) . . . . ?
C2B N2B C27B C30B -178.0(2) . . . . ?
Li1B N2B C27B C30B -38.0(3) . . . . ?
Li2B N2B C27B C30B 44.2(3) . . . . ?
C2B N2B C27B C28B -58.2(3) . . . . ?
Li1B N2B C27B C28B 81.9(3) . . . . ?
Li2B N2B C27B C28B 164.1(2) . . . . ?
C2B N2B C27B C29B 63.5(3) . . . . ?
Li1B N2B C27B C29B -156.5(2) . . . . ?
Li2B N2B C27B C29B -74.3(3) . . . . ?
C35B O31B C32B C33B -27.4(4) . . . . ?
Li1B O31B C32B C33B 150.4(3) . . . . ?
O31B C32B C33B C34B 24.3(4) . . . . ?
C32B C33B C34B C35B -12.6(5) . . . . ?
C32B O31B C35B C34B 19.2(4) . . . . ?
Li1B O31B C35B C34B -158.2(3) . . . . ?
C33B C34B C35B O31B -3.5(5) . . . . ?
C45B O41B C42B C43B 38.1(14) . . . . ?
C45' O41B C42B C43B 12.6(8) . . . . ?
Li2B O41B C42B C43B -145.9(3) . . . . ?
O41B C42B C43B C44B -30.0(5) . . . . ?
C42B C43B C44B C45' 35.4(8) . . . . ?
C42B C43B C44B C45B 10.7(14) . . . . ?
C42B O41B C45B C44B -31(2) . . . . ?
Li2B O41B C45B C44B 153.3(8) . . . . ?
C43B C44B C45B O41B 12(2) . . . . ?
C43B C44B C45' O41B -27.7(11) . . . . ?
C42B O41B C45' C44B 9.5(12) . . . . ?
Li2B O41B C45' C44B 169.2(6) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_wa2700
_database_code_depnum_ccdc_archive 'CCDC 2207516'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa2700              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# 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            'C82 H136 B4 N4 Na4 O16'
_chemical_formula_weight         1569.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.2466(4)
_cell_length_b                   14.7968(6)
_cell_length_c                   15.6728(6)
_cell_angle_alpha                108.371(3)
_cell_angle_beta                 95.677(3)
_cell_angle_gamma                90.320(3)
_cell_volume                     2242.39(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    67473
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44204
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8385
_reflns_number_gt                7346
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+1.2012P] 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         8385
_refine_ls_number_parameters     543
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.095
_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
Na1 Na 0.43051(10) -0.00574(6) 0.09906(5) 0.0491(2) Uani 1 1 d . . . . .
B1 B 0.4530(2) 0.20030(15) 0.20454(14) 0.0333(4) Uani 1 1 d . . . . .
B2 B 0.71325(19) 0.15050(14) 0.21053(13) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.50710(14) 0.15716(11) 0.10518(10) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.68994(15) 0.11243(11) 0.02788(10) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.55495(18) 0.28896(13) 0.25831(12) 0.0326(4) Uani 1 1 d . . . . .
C2 C 0.68770(18) 0.26324(13) 0.26095(11) 0.0302(4) Uani 1 1 d . . . . .
C3 C 0.78511(19) 0.33484(14) 0.29943(12) 0.0357(4) Uani 1 1 d . . . . .
H3 H 0.874442 0.318124 0.302419 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7542(2) 0.43060(15) 0.33366(14) 0.0423(5) Uani 1 1 d . . . . .
H4 H 0.822096 0.478428 0.358079 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6247(2) 0.45520(14) 0.33179(14) 0.0442(5) Uani 1 1 d . . . . .
H5 H 0.602900 0.520054 0.355400 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5255(2) 0.38454(14) 0.29508(14) 0.0399(4) Uani 1 1 d . . . . .
H6 H 0.436367 0.401832 0.295127 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2987(2) 0.22521(16) 0.20332(16) 0.0456(5) Uani 1 1 d . . . . .
H7A H 0.245111 0.167657 0.169532 0.068 Uiso 1 1 calc R U . . .
H7B H 0.275421 0.248616 0.265488 0.068 Uiso 1 1 calc R U . . .
H7C H 0.282569 0.274381 0.174218 0.068 Uiso 1 1 calc R U . . .
C11 C 0.48356(18) 0.11762(13) 0.25156(11) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.61497(18) 0.08810(13) 0.24847(11) 0.0300(4) Uani 1 1 d . . . . .
C13 C 0.6491(2) 0.00993(14) 0.27676(12) 0.0367(4) Uani 1 1 d . . . . .
H13 H 0.736046 -0.011878 0.272886 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5580(2) -0.03679(15) 0.31063(14) 0.0458(5) Uani 1 1 d . . . . .
H14 H 0.583140 -0.090050 0.329113 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4317(2) -0.00561(16) 0.31722(14) 0.0471(5) Uani 1 1 d . . . . .
H15 H 0.370415 -0.035894 0.342098 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3944(2) 0.07067(15) 0.28713(13) 0.0403(5) Uani 1 1 d . . . . .
H16 H 0.306886 0.091200 0.290815 0.048 Uiso 1 1 calc R U . . .
C17 C 0.86509(18) 0.12214(15) 0.22868(13) 0.0357(4) Uani 1 1 d . . . . .
H17A H 0.923528 0.159725 0.205825 0.054 Uiso 1 1 calc R U . . .
H17B H 0.888609 0.135549 0.293735 0.054 Uiso 1 1 calc R U . . .
H17C H 0.874140 0.054155 0.197358 0.054 Uiso 1 1 calc R U . . .
C21 C 0.64154(17) 0.13741(12) 0.10634(11) 0.0267(4) Uani 1 1 d . . . . .
C22 C 0.4522(2) 0.19105(14) 0.02995(14) 0.0392(4) Uani 1 1 d . . . . .
H22 H 0.513392 0.168904 -0.017770 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4565(3) 0.29958(17) 0.05511(18) 0.0565(6) Uani 1 1 d . . . . .
H23A H 0.419195 0.317957 0.003216 0.085 Uiso 1 1 calc R U . . .
H23B H 0.405236 0.326474 0.106238 0.085 Uiso 1 1 calc R U . . .
H23C H 0.547650 0.323950 0.072030 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3185(2) 0.14552(18) -0.01495(17) 0.0547(6) Uani 1 1 d . . . . .
H24A H 0.288700 0.171244 -0.063698 0.082 Uiso 1 1 calc R U . . .
H24B H 0.325696 0.076345 -0.039968 0.082 Uiso 1 1 calc R U . . .
H24C H 0.255114 0.159706 0.029991 0.082 Uiso 1 1 calc R U . . .
C25 C 0.83214(19) 0.10668(14) 0.02525(13) 0.0353(4) Uani 1 1 d . . . . .
H25 H 0.869488 0.075451 0.069807 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8601(2) 0.04723(16) -0.06966(15) 0.0480(5) Uani 1 1 d . . . . .
H26A H 0.955123 0.043000 -0.072033 0.072 Uiso 1 1 calc R U . . .
H26B H 0.820163 -0.016926 -0.084409 0.072 Uiso 1 1 calc R U . . .
H26C H 0.822834 0.077452 -0.113460 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8946(2) 0.20678(15) 0.04934(15) 0.0456(5) Uani 1 1 d . . . . .
H27A H 0.989708 0.202583 0.047499 0.068 Uiso 1 1 calc R U . . .
H27B H 0.858053 0.237466 0.005721 0.068 Uiso 1 1 calc R U . . .
H27C H 0.875937 0.244488 0.110244 0.068 Uiso 1 1 calc R U . . .
Na2 Na 0.10939(8) 0.68122(6) 0.31943(6) 0.0452(2) Uani 1 1 d . . . . .
O31 O 0.22920(15) 0.53833(11) 0.35913(10) 0.0452(4) Uani 1 1 d . . . . .
O32 O 0.00863(16) 0.50414(10) 0.23196(11) 0.0496(4) Uani 1 1 d . . . . .
O33 O -0.07406(18) 0.63875(13) 0.16031(14) 0.0666(5) Uani 1 1 d . . . . .
O34 O -0.01287(15) 0.82519(11) 0.26459(10) 0.0470(4) Uani 1 1 d . . . . .
O35 O 0.19282(14) 0.86682(10) 0.40445(9) 0.0389(3) Uani 1 1 d . . . . .
O36 O 0.28511(15) 0.72329(11) 0.46536(10) 0.0472(4) Uani 1 1 d . . . . .
C31 C 0.1486(2) 0.45371(16) 0.33471(17) 0.0505(5) Uani 1 1 d . . . . .
H31A H 0.077173 0.462935 0.374447 0.061 Uiso 1 1 calc R U . . .
H31B H 0.201444 0.400494 0.342485 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0920(2) 0.43033(16) 0.23912(17) 0.0511(5) Uani 1 1 d . . . . .
H32A H 0.163044 0.424777 0.199502 0.061 Uiso 1 1 calc R U . . .
H32B H 0.041450 0.368758 0.220027 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0716(3) 0.47748(19) 0.1480(2) 0.0668(7) Uani 1 1 d . . . . .
H33A H -0.124745 0.418908 0.140615 0.080 Uiso 1 1 calc R U . . .
H33B H -0.016194 0.464589 0.097496 0.080 Uiso 1 1 calc R U . . .
C34 C -0.1583(3) 0.55654(18) 0.1473(2) 0.0669(8) Uani 1 1 d . . . . .
H34A H -0.213997 0.541160 0.088814 0.080 Uiso 1 1 calc R U . . .
H34B H -0.215972 0.568408 0.196439 0.080 Uiso 1 1 calc R U . . .
C35 C -0.1408(3) 0.7138(2) 0.1436(2) 0.0738(9) Uani 1 1 d . . . . .
H35A H -0.218408 0.726773 0.177960 0.089 Uiso 1 1 calc R U . . .
H35B H -0.171622 0.696838 0.078433 0.089 Uiso 1 1 calc R U . . .
C36 C -0.0526(3) 0.79918(18) 0.17113(17) 0.0561(6) Uani 1 1 d . . . . .
H36A H 0.025278 0.785947 0.137123 0.067 Uiso 1 1 calc R U . . .
H36B H -0.098655 0.852272 0.157118 0.067 Uiso 1 1 calc R U . . .
C37 C 0.0569(2) 0.91374(16) 0.29706(16) 0.0494(5) Uani 1 1 d . . . . .
H37A H 0.000154 0.964635 0.288138 0.059 Uiso 1 1 calc R U . . .
H37B H 0.134431 0.911862 0.263604 0.059 Uiso 1 1 calc R U . . .
C38 C 0.0996(2) 0.93370(16) 0.39529(16) 0.0506(5) Uani 1 1 d . . . . .
H38A H 0.138777 0.999132 0.421593 0.061 Uiso 1 1 calc R U . . .
H38B H 0.023128 0.928467 0.427701 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2476(3) 0.88619(17) 0.49563(14) 0.0527(6) Uani 1 1 d . . . . .
H39A H 0.178069 0.881648 0.533860 0.063 Uiso 1 1 calc R U . . .
H39B H 0.287952 0.951444 0.519020 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3488(3) 0.81507(18) 0.49837(16) 0.0560(6) Uani 1 1 d . . . . .
H40A H 0.418472 0.819435 0.460168 0.067 Uiso 1 1 calc R U . . .
H40B H 0.389599 0.827180 0.561108 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3701(3) 0.65014(19) 0.47304(18) 0.0610(7) Uani 1 1 d . . . . .
H41A H 0.412850 0.666061 0.535715 0.073 Uiso 1 1 calc R U . . .
H41B H 0.439349 0.643487 0.431884 0.073 Uiso 1 1 calc R U . . .
C42 C 0.2905(3) 0.55971(18) 0.44867(17) 0.0585(7) Uani 1 1 d . . . . .
H42A H 0.347672 0.507339 0.453251 0.070 Uiso 1 1 calc R U . . .
H42B H 0.223078 0.566087 0.491054 0.070 Uiso 1 1 calc R U . . .
O51 O 0.2594(2) 0.67187(15) 0.21387(14) 0.0755(6) Uani 1 1 d . . . . .
C52 C 0.3499(9) 0.7382(5) 0.2126(7) 0.073(2) Uani 0.488(10) 1 d . U P A 1
H52A H 0.368731 0.784525 0.274054 0.087 Uiso 0.488(10) 1 calc R U P A 1
H52B H 0.314754 0.773234 0.171565 0.087 Uiso 0.488(10) 1 calc R U P A 1
C53 C 0.4650(10) 0.6958(8) 0.1838(9) 0.122(4) Uani 0.488(10) 1 d . U P A 1
H53A H 0.535255 0.712837 0.234895 0.147 Uiso 0.488(10) 1 calc R U P A 1
H53B H 0.493299 0.719626 0.135848 0.147 Uiso 0.488(10) 1 calc R U P A 1
C54 C 0.4440(12) 0.5919(7) 0.1485(9) 0.097(3) Uani 0.488(10) 1 d . U P A 1
H54A H 0.455642 0.567728 0.083332 0.117 Uiso 0.488(10) 1 calc R U P A 1
H54B H 0.506201 0.560309 0.181433 0.117 Uiso 0.488(10) 1 calc R U P A 1
C55 C 0.3209(13) 0.5762(6) 0.1621(8) 0.105(3) Uani 0.488(10) 1 d . U P A 1
H55A H 0.319454 0.531580 0.197689 0.126 Uiso 0.488(10) 1 calc R U P A 1
H55B H 0.268220 0.546423 0.103199 0.126 Uiso 0.488(10) 1 calc R U P A 1
C52' C 0.3828(11) 0.7070(11) 0.2427(8) 0.117(4) Uani 0.512(10) 1 d . U P A 2
H52C H 0.394680 0.768253 0.230876 0.140 Uiso 0.512(10) 1 calc R U P A 2
H52D H 0.400623 0.718580 0.308560 0.140 Uiso 0.512(10) 1 calc R U P A 2
C53' C 0.4648(16) 0.6449(14) 0.1993(13) 0.166(6) Uani 0.512(10) 1 d . U P A 2
H53C H 0.493190 0.600770 0.233035 0.199 Uiso 0.512(10) 1 calc R U P A 2
H53D H 0.543099 0.677179 0.187946 0.199 Uiso 0.512(10) 1 calc R U P A 2
C54' C 0.3715(13) 0.5877(10) 0.1023(9) 0.139(4) Uani 0.512(10) 1 d . U P A 2
H54C H 0.393546 0.609935 0.051938 0.166 Uiso 0.512(10) 1 calc R U P A 2
H54D H 0.379899 0.517806 0.085267 0.166 Uiso 0.512(10) 1 calc R U P A 2
C55' C 0.2549(7) 0.6128(7) 0.1252(5) 0.084(2) Uani 0.512(10) 1 d . U P A 2
H55C H 0.199970 0.554974 0.117573 0.101 Uiso 0.512(10) 1 calc R U P A 2
H55D H 0.213444 0.646191 0.084489 0.101 Uiso 0.512(10) 1 calc R U P A 2
O61 O -0.05388(17) 0.70419(15) 0.41765(12) 0.0624(5) Uani 1 1 d . . . . .
C62 C -0.0335(3) 0.6977(2) 0.50724(19) 0.0656(7) Uani 1 1 d . . . . .
H62A H 0.058398 0.716180 0.533515 0.079 Uiso 1 1 calc R U . . .
H62B H -0.052976 0.631945 0.506795 0.079 Uiso 1 1 calc R U . . .
C63 C -0.1259(3) 0.7652(3) 0.5599(2) 0.0796(9) Uani 1 1 d . . . . .
H63A H -0.079673 0.825893 0.596941 0.096 Uiso 0.31(3) 1 calc R U P B 1
H63B H -0.168989 0.737189 0.600072 0.096 Uiso 0.31(3) 1 calc R U P B 1
H63C H -0.144039 0.749709 0.614727 0.096 Uiso 0.69(3) 1 calc R U P B 2
H63D H -0.091852 0.831993 0.577537 0.096 Uiso 0.69(3) 1 calc R U P B 2
C64 C -0.234(2) 0.7819(13) 0.4811(13) 0.067(4) Uani 0.31(3) 1 d . U P B 1
H64A H -0.323392 0.759883 0.486292 0.081 Uiso 0.31(3) 1 calc R U P B 1
H64B H -0.235259 0.849849 0.484431 0.081 Uiso 0.31(3) 1 calc R U P B 1
C64' C -0.2392(8) 0.7486(11) 0.4958(6) 0.087(3) Uani 0.69(3) 1 d . U P B 2
H64C H -0.292921 0.805783 0.507855 0.105 Uiso 0.69(3) 1 calc R U P B 2
H64D H -0.293795 0.694334 0.498606 0.105 Uiso 0.69(3) 1 calc R U P B 2
C65 C -0.1862(3) 0.7252(3) 0.4004(2) 0.0727(8) Uani 1 1 d . . . . .
H65A H -0.240034 0.665167 0.374973 0.087 Uiso 0.31(3) 1 calc R U P B 1
H65B H -0.193345 0.759612 0.355313 0.087 Uiso 0.31(3) 1 calc R U P B 1
H65C H -0.235297 0.669849 0.355563 0.087 Uiso 0.69(3) 1 calc R U P B 2
H65D H -0.192758 0.780643 0.377867 0.087 Uiso 0.69(3) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 N2 2.3423(17) 2_655 ?
Na1 N1 2.5008(17) . ?
Na1 C11 2.5143(18) . ?
Na1 C12 2.8336(19) . ?
Na1 C16 2.867(2) . ?
Na1 B1 2.970(2) . ?
Na1 C21 2.9872(19) . ?
Na1 C26 2.997(3) 2_655 ?
Na1 Na1 3.5921(17) 2_655 ?
B1 C1 1.623(3) . ?
B1 C7 1.625(3) . ?
B1 C11 1.632(3) . ?
B1 N1 1.639(2) . ?
B2 C17 1.635(3) . ?
B2 C12 1.635(3) . ?
B2 C2 1.640(3) . ?
B2 C21 1.675(2) . ?
N1 C21 1.409(2) . ?
N1 C22 1.484(2) . ?
N2 C21 1.316(2) . ?
N2 C25 1.464(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.402(3) . ?
C11 C12 1.419(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C24 1.526(3) . ?
C22 C23 1.527(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 C27 1.528(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Na2 O61 2.3388(17) . ?
Na2 O51 2.3408(19) . ?
Na2 O31 2.6592(16) . ?
Na2 O36 2.6713(17) . ?
Na2 O32 2.6902(17) . ?
Na2 O35 2.7368(16) . ?
Na2 O34 2.7959(18) . ?
Na2 O33 2.867(2) . ?
O31 C42 1.417(3) . ?
O31 C31 1.421(3) . ?
O32 C32 1.416(3) . ?
O32 C33 1.421(3) . ?
O33 C35 1.387(3) . ?
O33 C34 1.436(3) . ?
O34 C37 1.409(3) . ?
O34 C36 1.409(3) . ?
O35 C38 1.409(3) . ?
O35 C39 1.422(2) . ?
O36 C41 1.420(3) . ?
O36 C40 1.421(3) . ?
C31 C32 1.483(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.475(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.471(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.492(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.489(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.485(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O51 C52' 1.344(11) . ?
O51 C52 1.353(7) . ?
O51 C55' 1.385(6) . ?
O51 C55 1.565(10) . ?
C52 C53 1.387(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.468(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.331(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C52' C53' 1.319(19) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.683(19) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' C55' 1.303(12) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
O61 C65 1.412(3) . ?
O61 C62 1.432(3) . ?
C62 C63 1.490(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64' 1.425(11) . ?
C63 C64 1.656(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 C65 1.415(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64' C65 1.578(9) . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?

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
N2 Na1 N1 123.30(6) 2_655 . ?
N2 Na1 C11 160.68(7) 2_655 . ?
N1 Na1 C11 61.73(6) . . ?
N2 Na1 C12 166.88(7) 2_655 . ?
N1 Na1 C12 64.93(5) . . ?
C11 Na1 C12 30.01(6) . . ?
N2 Na1 C16 134.71(7) 2_655 . ?
N1 Na1 C16 88.25(6) . . ?
C11 Na1 C16 29.26(6) . . ?
C12 Na1 C16 50.44(6) . . ?
N2 Na1 B1 140.69(7) 2_655 . ?
N1 Na1 B1 33.50(5) . . ?
C11 Na1 B1 33.34(6) . . ?
C12 Na1 B1 52.09(6) . . ?
C16 Na1 B1 55.60(6) . . ?
N2 Na1 C21 128.77(6) 2_655 . ?
N1 Na1 C21 28.01(5) . . ?
C11 Na1 C21 65.56(6) . . ?
C12 Na1 C21 52.77(5) . . ?
C16 Na1 C21 94.77(6) . . ?
B1 Na1 C21 51.38(5) . . ?
N2 Na1 C26 52.50(6) 2_655 2_655 ?
N1 Na1 C26 116.84(7) . 2_655 ?
C11 Na1 C26 108.18(7) . 2_655 ?
C12 Na1 C26 135.90(6) . 2_655 ?
C16 Na1 C26 85.65(6) . 2_655 ?
B1 Na1 C26 103.04(7) . 2_655 ?
C21 Na1 C26 144.47(7) . 2_655 ?
N2 Na1 Na1 71.80(5) 2_655 2_655 ?
N1 Na1 Na1 65.04(4) . 2_655 ?
C11 Na1 Na1 122.58(6) . 2_655 ?
C12 Na1 Na1 106.39(5) . 2_655 ?
C16 Na1 Na1 151.77(6) . 2_655 ?
B1 Na1 Na1 98.50(5) . 2_655 ?
C21 Na1 Na1 57.40(4) . 2_655 ?
C26 Na1 Na1 113.72(6) 2_655 2_655 ?
C1 B1 C7 115.37(16) . . ?
C1 B1 C11 106.09(15) . . ?
C7 B1 C11 110.93(17) . . ?
C1 B1 N1 104.00(14) . . ?
C7 B1 N1 115.66(16) . . ?
C11 B1 N1 103.69(14) . . ?
C1 B1 Na1 144.62(13) . . ?
C7 B1 Na1 100.01(12) . . ?
C11 B1 Na1 57.82(9) . . ?
N1 B1 Na1 57.34(8) . . ?
C17 B2 C12 109.81(15) . . ?
C17 B2 C2 113.21(15) . . ?
C12 B2 C2 107.06(14) . . ?
C17 B2 C21 122.05(14) . . ?
C12 B2 C21 102.98(13) . . ?
C2 B2 C21 100.33(13) . . ?
C21 N1 C22 115.40(15) . . ?
C21 N1 B1 115.60(13) . . ?
C22 N1 B1 119.23(15) . . ?
C21 N1 Na1 95.56(10) . . ?
C22 N1 Na1 116.18(11) . . ?
B1 N1 Na1 89.16(10) . . ?
C21 N2 C25 119.53(15) . . ?
C21 N2 Na1 119.63(12) . 2_655 ?
C25 N2 Na1 113.41(11) . 2_655 ?
C6 C1 C2 119.14(18) . . ?
C6 C1 B1 127.25(17) . . ?
C2 C1 B1 113.47(15) . . ?
C3 C2 C1 118.65(17) . . ?
C3 C2 B2 125.55(16) . . ?
C1 C2 B2 115.63(15) . . ?
C2 C3 C4 121.50(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.63(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.82(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.22(19) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 118.96(18) . . ?
C16 C11 B1 127.59(18) . . ?
C12 C11 B1 113.29(16) . . ?
C16 C11 Na1 89.48(11) . . ?
C12 C11 Na1 87.55(10) . . ?
B1 C11 Na1 88.84(10) . . ?
C13 C12 C11 118.64(17) . . ?
C13 C12 B2 126.00(17) . . ?
C11 C12 B2 115.36(16) . . ?
C13 C12 Na1 98.70(11) . . ?
C11 C12 Na1 62.44(9) . . ?
B2 C12 Na1 105.42(10) . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.61(19) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 Na1 100.87(14) . . ?
C11 C16 Na1 61.26(10) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
Na1 C16 H16 107.4 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C21 N1 116.52(15) . . ?
N2 C21 B2 130.79(16) . . ?
N1 C21 B2 112.69(14) . . ?
N2 C21 Na1 108.38(11) . . ?
N1 C21 Na1 56.43(9) . . ?
B2 C21 Na1 98.27(10) . . ?
N1 C22 C24 114.14(17) . . ?
N1 C22 C23 112.91(17) . . ?
C24 C22 C23 112.99(18) . . ?
N1 C22 H22 105.2 . . ?
C24 C22 H22 105.2 . . ?
C23 C22 H22 105.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 108.91(16) . . ?
N2 C25 C27 109.76(16) . . ?
C26 C25 C27 110.01(17) . . ?
N2 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C27 C25 H25 109.4 . . ?
C25 C26 Na1 83.97(12) . 2_655 ?
C25 C26 H26A 109.5 . . ?
Na1 C26 H26A 164.1 2_655 . ?
C25 C26 H26B 109.5 . . ?
Na1 C26 H26B 56.5 2_655 . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
Na1 C26 H26C 72.2 2_655 . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O61 Na2 O51 172.89(9) . . ?
O61 Na2 O31 98.89(6) . . ?
O51 Na2 O31 88.16(7) . . ?
O61 Na2 O36 87.43(6) . . ?
O51 Na2 O36 96.75(7) . . ?
O31 Na2 O36 61.88(5) . . ?
O61 Na2 O32 89.52(7) . . ?
O51 Na2 O32 92.92(7) . . ?
O31 Na2 O32 62.93(5) . . ?
O36 Na2 O32 123.44(6) . . ?
O61 Na2 O35 88.27(6) . . ?
O51 Na2 O35 88.80(6) . . ?
O31 Na2 O35 121.49(6) . . ?
O36 Na2 O35 60.56(5) . . ?
O32 Na2 O35 175.34(6) . . ?
O61 Na2 O34 84.51(6) . . ?
O51 Na2 O34 88.41(7) . . ?
O31 Na2 O34 175.81(6) . . ?
O36 Na2 O34 120.97(5) . . ?
O32 Na2 O34 114.87(6) . . ?
O35 Na2 O34 60.82(4) . . ?
O61 Na2 O33 93.97(7) . . ?
O51 Na2 O33 81.75(8) . . ?
O31 Na2 O33 118.76(6) . . ?
O36 Na2 O33 178.30(6) . . ?
O32 Na2 O33 57.58(5) . . ?
O35 Na2 O33 118.49(5) . . ?
O34 Na2 O33 58.29(5) . . ?
C42 O31 C31 110.82(18) . . ?
C42 O31 Na2 115.89(13) . . ?
C31 O31 Na2 113.09(13) . . ?
C32 O32 C33 111.62(18) . . ?
C32 O32 Na2 114.51(13) . . ?
C33 O32 Na2 124.58(14) . . ?
C35 O33 C34 112.8(2) . . ?
C35 O33 Na2 117.76(15) . . ?
C34 O33 Na2 113.38(15) . . ?
C37 O34 C36 112.08(17) . . ?
C37 O34 Na2 113.90(12) . . ?
C36 O34 Na2 114.20(14) . . ?
C38 O35 C39 111.95(16) . . ?
C38 O35 Na2 113.96(13) . . ?
C39 O35 Na2 114.43(13) . . ?
C41 O36 C40 112.40(18) . . ?
C41 O36 Na2 116.89(13) . . ?
C40 O36 Na2 119.49(13) . . ?
O31 C31 C32 109.47(18) . . ?
O31 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O31 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O32 C32 C31 108.27(18) . . ?
O32 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O32 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O32 C33 C34 108.2(2) . . ?
O32 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O32 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O33 C34 C33 106.5(2) . . ?
O33 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
O33 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O33 C35 C36 109.4(2) . . ?
O33 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O33 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O34 C36 C35 109.7(2) . . ?
O34 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O34 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O34 C37 C38 108.43(19) . . ?
O34 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O34 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O35 C38 C37 108.35(18) . . ?
O35 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O35 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O35 C39 C40 108.30(18) . . ?
O35 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O35 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O36 C40 C39 107.5(2) . . ?
O36 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O36 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O36 C41 C42 108.1(2) . . ?
O36 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O36 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O31 C42 C41 109.4(2) . . ?
O31 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O31 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C52' O51 C55' 108.9(5) . . ?
C52 O51 C55 102.7(5) . . ?
C52' O51 Na2 119.6(5) . . ?
C52 O51 Na2 128.7(4) . . ?
C55' O51 Na2 129.1(3) . . ?
C55 O51 Na2 122.6(4) . . ?
O51 C52 C53 110.8(7) . . ?
O51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 110.0(7) . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 104.8(7) . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 O51 110.4(7) . . ?
C54 C55 H55A 109.6 . . ?
O51 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
O51 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C53' C52' O51 108.9(11) . . ?
C53' C52' H52C 109.9 . . ?
O51 C52' H52C 109.9 . . ?
C53' C52' H52D 109.9 . . ?
O51 C52' H52D 109.9 . . ?
H52C C52' H52D 108.3 . . ?
C52' C53' C54' 101.6(10) . . ?
C52' C53' H53C 111.4 . . ?
C54' C53' H53C 111.4 . . ?
C52' C53' H53D 111.4 . . ?
C54' C53' H53D 111.4 . . ?
H53C C53' H53D 109.3 . . ?
C55' C54' C53' 100.7(9) . . ?
C55' C54' H54C 111.6 . . ?
C53' C54' H54C 111.6 . . ?
C55' C54' H54D 111.6 . . ?
C53' C54' H54D 111.6 . . ?
H54C C54' H54D 109.4 . . ?
C54' C55' O51 112.0(7) . . ?
C54' C55' H55C 109.2 . . ?
O51 C55' H55C 109.2 . . ?
C54' C55' H55D 109.2 . . ?
O51 C55' H55D 109.2 . . ?
H55C C55' H55D 107.9 . . ?
C65 O61 C62 108.6(2) . . ?
C65 O61 Na2 127.33(16) . . ?
C62 O61 Na2 124.03(16) . . ?
O61 C62 C63 105.3(2) . . ?
O61 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
O61 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
C64' C63 C62 101.2(5) . . ?
C62 C63 C64 103.7(7) . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
C64 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C64' C63 H63C 111.5 . . ?
C62 C63 H63C 111.5 . . ?
C64' C63 H63D 111.5 . . ?
C62 C63 H63D 111.5 . . ?
H63C C63 H63D 109.4 . . ?
C65 C64 C63 102.3(10) . . ?
C65 C64 H64A 111.3 . . ?
C63 C64 H64A 111.3 . . ?
C65 C64 H64B 111.3 . . ?
C63 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
C63 C64' C65 105.8(5) . . ?
C63 C64' H64C 110.6 . . ?
C65 C64' H64C 110.6 . . ?
C63 C64' H64D 110.6 . . ?
C65 C64' H64D 110.6 . . ?
H64C C64' H64D 108.7 . . ?
O61 C65 C64 110.3(8) . . ?
O61 C65 C64' 103.3(5) . . ?
O61 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
O61 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
O61 C65 H65C 111.1 . . ?
C64' C65 H65C 111.1 . . ?
O61 C65 H65D 111.1 . . ?
C64' C65 H65D 111.1 . . ?
H65C C65 H65D 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 N1 C21 51.20(19) . . . . ?
C7 B1 N1 C21 178.76(16) . . . . ?
C11 B1 N1 C21 -59.58(18) . . . . ?
Na1 B1 N1 C21 -95.76(13) . . . . ?
C1 B1 N1 C22 -93.21(18) . . . . ?
C7 B1 N1 C22 34.4(2) . . . . ?
C11 B1 N1 C22 156.01(15) . . . . ?
Na1 B1 N1 C22 119.83(15) . . . . ?
C1 B1 N1 Na1 146.96(12) . . . . ?
C7 B1 N1 Na1 -85.47(16) . . . . ?
C11 B1 N1 Na1 36.18(12) . . . . ?
C7 B1 C1 C6 -6.9(3) . . . . ?
C11 B1 C1 C6 -130.2(2) . . . . ?
N1 B1 C1 C6 120.8(2) . . . . ?
Na1 B1 C1 C6 173.27(17) . . . . ?
C7 B1 C1 C2 177.47(17) . . . . ?
C11 B1 C1 C2 54.2(2) . . . . ?
N1 B1 C1 C2 -54.79(19) . . . . ?
Na1 B1 C1 C2 -2.3(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
B1 C1 C2 C3 175.23(16) . . . . ?
C6 C1 C2 B2 -176.31(17) . . . . ?
B1 C1 C2 B2 -0.3(2) . . . . ?
C17 B2 C2 C3 13.4(2) . . . . ?
C12 B2 C2 C3 134.57(18) . . . . ?
C21 B2 C2 C3 -118.29(18) . . . . ?
C17 B2 C2 C1 -171.41(15) . . . . ?
C12 B2 C2 C1 -50.25(19) . . . . ?
C21 B2 C2 C1 56.90(18) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
B2 C2 C3 C4 174.00(17) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
B1 C1 C6 C5 -173.44(19) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C1 B1 C11 C16 126.36(19) . . . . ?
C7 B1 C11 C16 0.4(3) . . . . ?
N1 B1 C11 C16 -124.41(18) . . . . ?
Na1 B1 C11 C16 -88.45(18) . . . . ?
C1 B1 C11 C12 -58.36(19) . . . . ?
C7 B1 C11 C12 175.64(15) . . . . ?
N1 B1 C11 C12 50.87(18) . . . . ?
Na1 B1 C11 C12 86.83(13) . . . . ?
C1 B1 C11 Na1 -145.19(12) . . . . ?
C7 B1 C11 Na1 88.81(15) . . . . ?
N1 B1 C11 Na1 -35.96(12) . . . . ?
C16 C11 C12 C13 3.3(2) . . . . ?
B1 C11 C12 C13 -172.48(16) . . . . ?
Na1 C11 C12 C13 -84.79(15) . . . . ?
C16 C11 C12 B2 -177.10(15) . . . . ?
B1 C11 C12 B2 7.2(2) . . . . ?
Na1 C11 C12 B2 94.85(13) . . . . ?
C16 C11 C12 Na1 88.04(16) . . . . ?
B1 C11 C12 Na1 -87.68(13) . . . . ?
C17 B2 C12 C13 -11.1(2) . . . . ?
C2 B2 C12 C13 -134.41(17) . . . . ?
C21 B2 C12 C13 120.32(18) . . . . ?
C17 B2 C12 C11 169.26(14) . . . . ?
C2 B2 C12 C11 45.97(19) . . . . ?
C21 B2 C12 C11 -59.30(18) . . . . ?
C17 B2 C12 Na1 -124.35(12) . . . . ?
C2 B2 C12 Na1 112.37(12) . . . . ?
C21 B2 C12 Na1 7.10(14) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
B2 C12 C13 C14 178.11(17) . . . . ?
Na1 C12 C13 C14 -65.56(19) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C11 -1.1(3) . . . . ?
C14 C15 C16 Na1 61.8(2) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
B1 C11 C16 C15 173.43(18) . . . . ?
Na1 C11 C16 C15 85.29(19) . . . . ?
C12 C11 C16 Na1 -86.91(15) . . . . ?
B1 C11 C16 Na1 88.14(17) . . . . ?
C25 N2 C21 N1 169.62(15) . . . . ?
Na1 N2 C21 N1 -42.44(19) 2_655 . . . ?
C25 N2 C21 B2 -10.3(3) . . . . ?
Na1 N2 C21 B2 137.66(15) 2_655 . . . ?
C25 N2 C21 Na1 -129.42(14) . . . . ?
Na1 N2 C21 Na1 18.52(15) 2_655 . . . ?
C22 N1 C21 N2 -27.2(2) . . . . ?
B1 N1 C21 N2 -172.99(15) . . . . ?
Na1 N1 C21 N2 95.27(14) . . . . ?
C22 N1 C21 B2 152.71(15) . . . . ?
B1 N1 C21 B2 6.9(2) . . . . ?
Na1 N1 C21 B2 -84.82(13) . . . . ?
C22 N1 C21 Na1 -122.48(15) . . . . ?
B1 N1 C21 Na1 91.74(13) . . . . ?
C17 B2 C21 N2 -6.0(3) . . . . ?
C12 B2 C21 N2 -129.67(19) . . . . ?
C2 B2 C21 N2 119.96(19) . . . . ?
C17 B2 C21 N1 174.12(16) . . . . ?
C12 B2 C21 N1 50.43(17) . . . . ?
C2 B2 C21 N1 -59.94(17) . . . . ?
C17 B2 C21 Na1 117.14(16) . . . . ?
C12 B2 C21 Na1 -6.56(13) . . . . ?
C2 B2 C21 Na1 -116.93(11) . . . . ?
C21 N1 C22 C24 136.53(19) . . . . ?
B1 N1 C22 C24 -79.0(2) . . . . ?
Na1 N1 C22 C24 25.9(2) . . . . ?
C21 N1 C22 C23 -92.6(2) . . . . ?
B1 N1 C22 C23 51.8(2) . . . . ?
Na1 N1 C22 C23 156.70(16) . . . . ?
C21 N2 C25 C26 161.96(17) . . . . ?
Na1 N2 C25 C26 12.14(19) 2_655 . . . ?
C21 N2 C25 C27 -77.5(2) . . . . ?
Na1 N2 C25 C27 132.64(14) 2_655 . . . ?
N2 C25 C26 Na1 -8.73(14) . . . 2_655 ?
C27 C25 C26 Na1 -129.06(15) . . . 2_655 ?
C42 O31 C31 C32 -176.79(18) . . . . ?
Na2 O31 C31 C32 51.2(2) . . . . ?
C33 O32 C32 C31 -166.9(2) . . . . ?
Na2 O32 C32 C31 44.7(2) . . . . ?
O31 C31 C32 O32 -64.2(2) . . . . ?
C32 O32 C33 C34 178.0(2) . . . . ?
Na2 O32 C33 C34 -37.3(3) . . . . ?
C35 O33 C34 C33 168.2(3) . . . . ?
Na2 O33 C34 C33 -54.8(3) . . . . ?
O32 C33 C34 O33 58.4(3) . . . . ?
C34 O33 C35 C36 171.8(3) . . . . ?
Na2 O33 C35 C36 36.8(3) . . . . ?
C37 O34 C36 C35 -171.8(2) . . . . ?
Na2 O34 C36 C35 56.7(3) . . . . ?
O33 C35 C36 O34 -61.6(3) . . . . ?
C36 O34 C37 C38 -177.8(2) . . . . ?
Na2 O34 C37 C38 -46.2(2) . . . . ?
C39 O35 C38 C37 174.6(2) . . . . ?
Na2 O35 C38 C37 -53.5(2) . . . . ?
O34 C37 C38 O35 67.0(2) . . . . ?
C38 O35 C39 C40 -177.5(2) . . . . ?
Na2 O35 C39 C40 50.9(2) . . . . ?
C41 O36 C40 C39 -174.3(2) . . . . ?
Na2 O36 C40 C39 43.0(2) . . . . ?
O35 C39 C40 O36 -60.5(3) . . . . ?
C40 O36 C41 C42 172.5(2) . . . . ?
Na2 O36 C41 C42 -43.8(2) . . . . ?
C31 O31 C42 C41 -178.04(19) . . . . ?
Na2 O31 C42 C41 -47.4(2) . . . . ?
O36 C41 C42 O31 59.2(3) . . . . ?
C55 O51 C52 C53 -11.4(11) . . . . ?
Na2 O51 C52 C53 141.3(8) . . . . ?
O51 C52 C53 C54 10.1(15) . . . . ?
C52 C53 C54 C55 -3.2(16) . . . . ?
C53 C54 C55 O51 -3.8(14) . . . . ?
C52 O51 C55 C54 9.6(12) . . . . ?
Na2 O51 C55 C54 -145.3(8) . . . . ?
C55' O51 C52' C53' -29.2(15) . . . . ?
Na2 O51 C52' C53' 134.8(11) . . . . ?
O51 C52' C53' C54' 26.8(17) . . . . ?
C52' C53' C54' C55' -16.4(17) . . . . ?
C53' C54' C55' O51 0.0(14) . . . . ?
C52' O51 C55' C54' 16.7(14) . . . . ?
Na2 O51 C55' C54' -145.3(9) . . . . ?
C65 O61 C62 C63 -31.1(3) . . . . ?
Na2 O61 C62 C63 149.5(2) . . . . ?
O61 C62 C63 C64' 40.3(7) . . . . ?
O61 C62 C63 C64 18.7(10) . . . . ?
C62 C63 C64 C65 -0.9(15) . . . . ?
C62 C63 C64' C65 -33.7(10) . . . . ?
C62 O61 C65 C64 32.1(11) . . . . ?
Na2 O61 C65 C64 -148.5(10) . . . . ?
C62 O61 C65 C64' 9.5(7) . . . . ?
Na2 O61 C65 C64' -171.2(6) . . . . ?
C63 C64 C65 O61 -17.9(15) . . . . ?
C63 C64' C65 O61 16.3(11) . . . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_wa2840
_database_code_depnum_ccdc_archive 'CCDC 2207520'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 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         'C16 H32 Li O8, C21 H29 B2 N2, C4 H8 O'
_chemical_formula_sum            'C41 H69 B2 Li N2 O9'
_chemical_formula_weight         762.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6287(12)
_cell_length_b                   21.7373(13)
_cell_length_c                   17.0233(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.611(7)
_cell_angle_gamma                90
_cell_volume                     4374.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19364
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      25.84

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20437
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         25.773
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4131
_reflns_number_gt                2684
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0553P)²+6.8107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4131
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
B1 B 0.5132(3) 0.15544(13) 0.83858(17) 0.0385(7) Uani 1 1 d . . . . .
N1 N 0.51499(18) 0.08077(9) 0.82361(12) 0.0375(5) Uani 1 1 d . . . . .
C1 C 0.6172(2) 0.18230(11) 0.81500(15) 0.0387(6) Uani 1 1 d . . . . .
C2 C 0.6060(2) 0.18081(11) 0.72855(15) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.6964(2) 0.20156(11) 0.70681(17) 0.0425(6) Uani 1 1 d . . . . .
H3 H 0.688947 0.201571 0.649299 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7976(2) 0.22237(12) 0.7664(2) 0.0488(7) Uani 1 1 d . . . . .
H4 H 0.858234 0.235302 0.749519 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8085(2) 0.22392(12) 0.8502(2) 0.0509(8) Uani 1 1 d . . . . .
H5 H 0.876485 0.238293 0.891320 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7195(2) 0.20437(12) 0.87344(17) 0.0448(7) Uani 1 1 d . . . . .
H6 H 0.727786 0.205874 0.931066 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5239(3) 0.16995(13) 0.93498(16) 0.0502(7) Uani 1 1 d . . . . .
H7A H 0.458556 0.152555 0.945515 0.075 Uiso 1 1 calc R U . . .
H7B H 0.593538 0.151462 0.973633 0.075 Uiso 1 1 calc R U . . .
H7C H 0.526028 0.214555 0.943769 0.075 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.05482(16) 0.750000 0.0365(8) Uani 1 2 d S T P . .
H11 H 0.499999 0.011113 0.749999 0.044 Uiso 1 2 calc R U P . .
C12 C 0.5537(2) 0.03835(12) 0.89663(15) 0.0448(7) Uani 1 1 d . . . . .
H12 H 0.537634 0.059436 0.943435 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4930(3) -0.02307(16) 0.8839(2) 0.0757(11) Uani 1 1 d . . . . .
H13A H 0.523950 -0.047847 0.935010 0.114 Uiso 1 1 calc R U . . .
H13B H 0.412052 -0.016199 0.871621 0.114 Uiso 1 1 calc R U . . .
H13C H 0.503740 -0.044841 0.836857 0.114 Uiso 1 1 calc R U . . .
C14 C 0.6798(3) 0.02935(18) 0.9260(2) 0.0718(10) Uani 1 1 d . . . . .
H14A H 0.703365 0.001267 0.974121 0.108 Uiso 1 1 calc R U . . .
H14B H 0.700490 0.011830 0.880356 0.108 Uiso 1 1 calc R U . . .
H14C H 0.717691 0.069100 0.942703 0.108 Uiso 1 1 calc R U . . .
Li1 Li 0.500000 0.5334(3) 0.250000 0.0407(14) Uani 1 2 d S T P . .
O21 O 0.63244(15) 0.47307(8) 0.35463(12) 0.0451(5) Uani 1 1 d . . . . .
O22 O 0.40213(15) 0.47165(8) 0.31554(11) 0.0461(5) Uani 1 1 d . . . . .
C21 C 0.5832(2) 0.45127(12) 0.41346(16) 0.0446(7) Uani 1 1 d . . . . .
H21A H 0.577155 0.485714 0.449717 0.054 Uiso 1 1 calc R U . . .
H21B H 0.632682 0.419428 0.449766 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4679(2) 0.42466(12) 0.36892(18) 0.0477(7) Uani 1 1 d . . . . .
H22A H 0.473279 0.388324 0.335452 0.057 Uiso 1 1 calc R U . . .
H22B H 0.432848 0.411777 0.409950 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2983(2) 0.45041(14) 0.25442(18) 0.0503(7) Uani 1 1 d . . . . .
H23A H 0.243516 0.484804 0.238023 0.060 Uiso 1 1 calc R U . . .
H23B H 0.265758 0.417684 0.279450 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3166(2) 0.42579(13) 0.17804(18) 0.0488(7) Uani 1 1 d . . . . .
H24A H 0.366550 0.389260 0.192934 0.059 Uiso 1 1 calc R U . . .
H24B H 0.243418 0.413412 0.135466 0.059 Uiso 1 1 calc R U . . .
O31 O 0.6570(2) 0.59332(9) 0.27303(12) 0.0617(6) Uani 1 1 d . . . . .
O32 O 0.47261(19) 0.59414(9) 0.12605(12) 0.0591(6) Uani 1 1 d . . . . .
C31 C 0.6508(3) 0.64014(15) 0.2130(2) 0.0719(10) Uani 1 1 d . . . . .
H31A H 0.727510 0.650927 0.214185 0.086 Uiso 1 1 calc R U . . .
H31B H 0.614887 0.677596 0.225349 0.086 Uiso 1 1 calc R U . . .
C32 C 0.5809(3) 0.61465(15) 0.1286(2) 0.0680(10) Uani 1 1 d . . . . .
H32A H 0.570917 0.646815 0.085384 0.082 Uiso 1 1 calc R U . . .
H32B H 0.621823 0.579776 0.114889 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3920(3) 0.64239(14) 0.1176(2) 0.0724(11) Uani 1 1 d . . . . .
H33A H 0.362160 0.657531 0.059052 0.087 Uiso 1 1 calc R U . . .
H33B H 0.427676 0.677231 0.155047 0.087 Uiso 1 1 calc R U . . .
C34 C 0.2990(3) 0.61535(15) 0.1416(2) 0.0683(10) Uani 1 1 d . . . . .
H34A H 0.240340 0.646917 0.136053 0.082 Uiso 1 1 calc R U . . .
H34B H 0.263570 0.580895 0.103352 0.082 Uiso 1 1 calc R U . . .
O41 O 0.7391(6) 0.3200(3) 0.4963(4) 0.100(2) Uani 0.5 1 d . . P . .
C42 C 0.6584(3) 0.27022(18) 0.4620(3) 0.0787(11) Uani 1 1 d . . . . .
H42A H 0.614310 0.278858 0.404438 0.094 Uiso 0.5 1 d R U P A 1
H42B H 0.608440 0.266438 0.493188 0.094 Uiso 0.5 1 d R U P A 1
H42C H 0.642253 0.298595 0.413681 0.094 Uiso 0.5 1 d R U P B 2
H42D H 0.596413 0.273265 0.484671 0.094 Uiso 0.5 1 d R U P B 2
C43 C 0.7309(9) 0.2142(5) 0.4720(7) 0.070(3) Uani 0.5 1 d . . P . .
H43A H 0.739636 0.204567 0.419619 0.084 Uiso 0.5 1 d R U P . .
H43B H 0.696085 0.179977 0.489069 0.084 Uiso 0.5 1 d R U P . .
C45 C 0.8291(10) 0.2959(5) 0.5646(6) 0.085(3) Uani 0.5 1 d . . P . .
H45A H 0.809234 0.296022 0.614037 0.102 Uiso 0.5 1 d R U P . .
H45B H 0.897194 0.319292 0.574777 0.102 Uiso 0.5 1 d R 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
B1 C1 1.611(4) . ?
B1 C7 1.629(4) . ?
B1 C2 1.633(4) 6_657 ?
B1 N1 1.644(3) . ?
N1 C11 1.326(2) . ?
N1 C12 1.485(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C14 1.504(4) . ?
C12 C13 1.517(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Li1 O31 2.287(4) . ?
Li1 O31 2.287(4) 6_656 ?
Li1 O22 2.355(4) 6_656 ?
Li1 O22 2.355(4) . ?
Li1 O21 2.365(4) . ?
Li1 O21 2.365(4) 6_656 ?
Li1 O32 2.408(4) 6_656 ?
Li1 O32 2.408(4) . ?
O21 C24 1.425(3) 6_656 ?
O21 C21 1.433(3) . ?
O22 C22 1.424(3) . ?
O22 C23 1.433(3) . ?
C21 C22 1.500(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.497(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O31 C31 1.425(4) . ?
O31 C34 1.443(4) 6_656 ?
O32 C32 1.425(4) . ?
O32 C33 1.433(4) . ?
C31 C32 1.502(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.492(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O41 C43 0.919(10) 7_656 ?
O41 C45 1.409(12) . ?
O41 C42 1.460(8) . ?
C42 C43 1.492(10) 7_656 ?
C42 C43 1.496(11) . ?
C42 C45 1.532(12) 7_656 ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9905 . ?
C42 H42D 0.9888 . ?
C43 C45 0.824(11) 7_656 ?
C43 H43A 0.9600 . ?
C43 H43B 0.9601 . ?
C45 H45A 0.9600 . ?
C45 H45B 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
C1 B1 C7 113.3(2) . . ?
C1 B1 C2 109.6(2) . 6_657 ?
C7 B1 C2 111.6(2) . 6_657 ?
C1 B1 N1 105.2(2) . . ?
C7 B1 N1 110.3(2) . . ?
C2 B1 N1 106.5(2) 6_657 . ?
C11 N1 C12 115.0(2) . . ?
C11 N1 B1 124.1(2) . . ?
C12 N1 B1 120.10(19) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 B1 125.0(2) . . ?
C2 C1 B1 117.1(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 B1 124.3(2) . 6_657 ?
C1 C2 B1 117.4(2) . 6_657 ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 122.6(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C11 N1 129.6(3) . 6_657 ?
N1 C11 H11 115.2 . . ?
N1 C11 H11 115.2 6_657 . ?
N1 C12 C14 110.9(2) . . ?
N1 C12 C13 115.2(2) . . ?
C14 C12 C13 110.8(3) . . ?
N1 C12 H12 106.4 . . ?
C14 C12 H12 106.4 . . ?
C13 C12 H12 106.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O31 Li1 O31 110.6(3) . 6_656 ?
O31 Li1 O22 80.68(7) . 6_656 ?
O31 Li1 O22 144.20(6) 6_656 6_656 ?
O31 Li1 O22 144.20(6) . . ?
O31 Li1 O22 80.68(7) 6_656 . ?
O22 Li1 O22 110.5(2) 6_656 . ?
O31 Li1 O21 81.15(7) . . ?
O31 Li1 O21 141.75(7) 6_656 . ?
O22 Li1 O21 71.97(13) 6_656 . ?
O22 Li1 O21 71.14(13) . . ?
O31 Li1 O21 141.75(7) . 6_656 ?
O31 Li1 O21 81.16(7) 6_656 6_656 ?
O22 Li1 O21 71.14(13) 6_656 6_656 ?
O22 Li1 O21 71.97(13) . 6_656 ?
O21 Li1 O21 112.6(2) . 6_656 ?
O31 Li1 O32 71.91(13) . 6_656 ?
O31 Li1 O32 71.75(13) 6_656 6_656 ?
O22 Li1 O32 142.19(7) 6_656 6_656 ?
O22 Li1 O32 80.50(7) . 6_656 ?
O21 Li1 O32 78.40(6) . 6_656 ?
O21 Li1 O32 144.02(7) 6_656 6_656 ?
O31 Li1 O32 71.75(13) . . ?
O31 Li1 O32 71.91(13) 6_656 . ?
O22 Li1 O32 80.50(7) 6_656 . ?
O22 Li1 O32 142.19(7) . . ?
O21 Li1 O32 144.02(7) . . ?
O21 Li1 O32 78.39(6) 6_656 . ?
O32 Li1 O32 113.5(2) 6_656 . ?
C24 O21 C21 113.7(2) 6_656 . ?
C24 O21 Li1 113.76(17) 6_656 . ?
C21 O21 Li1 110.11(15) . . ?
C22 O22 C23 114.3(2) . . ?
C22 O22 Li1 115.20(17) . . ?
C23 O22 Li1 109.77(16) . . ?
O21 C21 C22 110.9(2) . . ?
O21 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
O21 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
O22 C22 C21 106.9(2) . . ?
O22 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
O22 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
O22 C23 C24 111.4(2) . . ?
O22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
O22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O21 C24 C23 108.1(2) 6_656 . ?
O21 C24 H24A 110.1 6_656 . ?
C23 C24 H24A 110.1 . . ?
O21 C24 H24B 110.1 6_656 . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C31 O31 C34 113.0(2) . 6_656 ?
C31 O31 Li1 117.3(2) . . ?
C34 O31 Li1 111.39(19) 6_656 . ?
C32 O32 C33 114.5(3) . . ?
C32 O32 Li1 107.74(17) . . ?
C33 O32 Li1 111.5(2) . . ?
O31 C31 C32 106.7(2) . . ?
O31 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O31 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
O32 C32 C31 112.2(3) . . ?
O32 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
O32 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O32 C33 C34 106.5(3) . . ?
O32 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O32 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
O31 C34 C33 110.2(3) 6_656 . ?
O31 C34 H34A 109.6 6_656 . ?
C33 C34 H34A 109.6 . . ?
O31 C34 H34B 109.6 6_656 . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C45 O41 C42 107.6(7) . . ?
O41 C42 C43 104.1(5) . . ?
C43 C42 C43 74.0(7) 7_656 . ?
O41 C42 C45 133.1(6) . 7_656 ?
C43 C42 C45 105.6(7) 7_656 7_656 ?
O41 C42 H42A 109.6 . . ?
C43 C42 H42A 141.0 7_656 . ?
C43 C42 H42A 112.8 . . ?
C45 C42 H42A 88.0 7_656 . ?
O41 C42 H42B 110.1 . . ?
C43 C42 H42B 103.1 7_656 . ?
C43 C42 H42B 111.2 . . ?
C45 C42 H42B 103.8 7_656 . ?
H42A C42 H42B 108.9 . . ?
O41 C42 H42C 77.4 . . ?
C43 C42 H42C 110.4 7_656 . ?
C43 C42 H42C 122.7 . . ?
C45 C42 H42C 110.6 7_656 . ?
O41 C42 H42D 109.3 . . ?
C43 C42 H42D 110.6 7_656 . ?
C43 C42 H42D 123.1 . . ?
C45 C42 H42D 110.9 7_656 . ?
H42C C42 H42D 108.8 . . ?
C45 C43 O41 107.8(18) 7_656 7_656 ?
C45 C43 C42 177.4(18) 7_656 7_656 ?
C42 C43 C42 106.0(7) 7_656 . ?
C45 C43 C43 129.5(17) 7_656 7_656 ?
O41 C43 C43 114.3(12) 7_656 7_656 ?
O41 C43 H43A 102.1 7_656 . ?
C42 C43 H43A 111.4 7_656 . ?
C42 C43 H43A 109.8 . . ?
C43 C43 H43A 125.7 7_656 . ?
C45 C43 H43B 67.8 7_656 . ?
C42 C43 H43B 110.9 7_656 . ?
C42 C43 H43B 109.8 . . ?
C43 C43 H43B 125.2 7_656 . ?
H43A C43 H43B 109.0 . . ?
C43 C45 C42 71.8(13) 7_656 7_656 ?
O41 C45 C42 104.0(7) . 7_656 ?
C43 C45 H45A 102.0 7_656 . ?
O41 C45 H45A 109.8 . . ?
C42 C45 H45A 110.3 7_656 . ?
O41 C45 H45B 111.4 . . ?
C42 C45 H45B 111.8 7_656 . ?
H45A C45 H45B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 N1 C11 -62.3(3) . . . . ?
C7 B1 N1 C11 175.21(19) . . . . ?
C2 B1 N1 C11 54.0(3) 6_657 . . . ?
C1 B1 N1 C12 107.0(2) . . . . ?
C7 B1 N1 C12 -15.4(3) . . . . ?
C2 B1 N1 C12 -136.7(2) 6_657 . . . ?
C7 B1 C1 C6 13.1(4) . . . . ?
C2 B1 C1 C6 138.5(2) 6_657 . . . ?
N1 B1 C1 C6 -107.4(3) . . . . ?
C7 B1 C1 C2 -169.9(2) . . . . ?
C2 B1 C1 C2 -44.6(3) 6_657 . . . ?
N1 B1 C1 C2 69.6(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
B1 C1 C2 C3 -177.6(2) . . . . ?
C6 C1 C2 B1 -179.7(2) . . . 6_657 ?
B1 C1 C2 B1 3.1(3) . . . 6_657 ?
C1 C2 C3 C4 1.4(4) . . . . ?
B1 C2 C3 C4 -179.4(2) 6_657 . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
B1 C1 C6 C5 176.5(2) . . . . ?
C12 N1 C11 N1 -167.4(2) . . . 6_657 ?
B1 N1 C11 N1 2.49(18) . . . 6_657 ?
C11 N1 C12 C14 82.6(3) . . . . ?
B1 N1 C12 C14 -87.7(3) . . . . ?
C11 N1 C12 C13 -44.4(3) . . . . ?
B1 N1 C12 C13 145.3(3) . . . . ?
C24 O21 C21 C22 -81.4(3) 6_656 . . . ?
Li1 O21 C21 C22 47.5(3) . . . . ?
C23 O22 C22 C21 166.6(2) . . . . ?
Li1 O22 C22 C21 38.1(3) . . . . ?
O21 C21 C22 O22 -57.0(3) . . . . ?
C22 O22 C23 C24 -84.2(3) . . . . ?
Li1 O22 C23 C24 47.0(3) . . . . ?
O22 C23 C24 O21 -56.8(3) . . . 6_656 ?
C34 O31 C31 C32 -167.7(3) 6_656 . . . ?
Li1 O31 C31 C32 -36.1(4) . . . . ?
C33 O32 C32 C31 78.1(3) . . . . ?
Li1 O32 C32 C31 -46.6(3) . . . . ?
O31 C31 C32 O32 55.6(4) . . . . ?
C32 O32 C33 C34 -163.5(3) . . . . ?
Li1 O32 C33 C34 -40.8(3) . . . . ?
O32 C33 C34 O31 60.0(3) . . . 6_656 ?
C45 O41 C42 C43 -0.9(10) . . . 7_656 ?
C43 O41 C42 C43 -34.5(12) 7_656 . . . ?
C45 O41 C42 C43 -35.4(7) . . . . ?
C43 O41 C42 C45 -49.0(10) 7_656 . . 7_656 ?
C45 O41 C42 C45 -49.9(11) . . . 7_656 ?
O41 C42 C43 C45 -159.6(12) . . . 7_656 ?
C43 C42 C43 C45 180.0(17) 7_656 . . 7_656 ?
O41 C42 C43 O41 98(2) . . . 7_656 ?
C43 C42 C43 O41 78(2) 7_656 . . 7_656 ?
C45 C42 C43 O41 -102(3) 7_656 . . 7_656 ?
O41 C42 C43 C42 20.4(7) . . . 7_656 ?
C43 C42 C43 C42 -0.002(2) 7_656 . . 7_656 ?
C45 C42 C43 C42 -180.0(17) 7_656 . . 7_656 ?
O41 C42 C43 C43 20.4(7) . . . 7_656 ?
C45 C42 C43 C43 -180.0(17) 7_656 . . 7_656 ?
C42 O41 C45 C43 1.6(18) . . . 7_656 ?
C43 O41 C45 C42 33.6(15) 7_656 . . 7_656 ?
C42 O41 C45 C42 35.1(9) . . . 7_656 ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_wa3054
_database_code_depnum_ccdc_archive 'CCDC 2207514'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3054              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# 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         'C28 H42 B3 Li O4'
_chemical_formula_sum            'C28 H42 B3 Li O4'
_chemical_formula_weight         481.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   29.1123(6)
_cell_length_b                   15.8326(3)
_cell_length_c                   43.5324(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.002(2)
_cell_angle_gamma                90
_cell_volume                     19626.5(7)
_cell_formula_units_Z            28
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    98655
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             7280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            203002
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             34632
_reflns_number_gt                17833
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1566P)²+2.5546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         34632
_refine_ls_number_parameters     2345
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2751
_refine_ls_wR_factor_gt          0.2172
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.50247(16) 0.2361(3) 0.70559(12) 0.0496(12) Uani 1 1 d . . . . .
B1 B 0.57567(11) 0.2699(2) 0.65854(8) 0.0427(8) Uani 1 1 d . . . . .
B2 B 0.51688(15) 0.1105(3) 0.63720(9) 0.0628(11) Uani 1 1 d . . . . .
B3 B 0.59432(11) 0.2828(2) 0.69838(8) 0.0412(8) Uani 1 1 d . . . . .
O1 O 0.56685(6) 0.26935(12) 0.72088(4) 0.0429(5) Uani 1 1 d . . . . .
O2 O 0.63885(7) 0.30675(14) 0.71351(5) 0.0542(5) Uani 1 1 d . . . . .
C1 C 0.51918(10) 0.2695(2) 0.64999(6) 0.0487(7) Uani 1 1 d . . . . .
C2 C 0.49211(11) 0.1953(2) 0.64190(7) 0.0583(9) Uani 1 1 d . . . . .
C3 C 0.44238(13) 0.2027(3) 0.63557(8) 0.0878(14) Uani 1 1 d . . . . .
H3 H 0.424157 0.152889 0.630546 0.105 Uiso 1 1 calc R U . . .
C4 C 0.41924(14) 0.2781(4) 0.63633(9) 0.111(2) Uani 1 1 d . . . . .
H4 H 0.385906 0.280701 0.631894 0.133 Uiso 1 1 calc R U . . .
C5 C 0.44604(15) 0.3499(4) 0.64375(9) 0.0982(16) Uani 1 1 d . . . . .
H5 H 0.430955 0.403127 0.643830 0.118 Uiso 1 1 calc R U . . .
C6 C 0.49389(12) 0.3458(3) 0.65100(8) 0.0733(11) Uani 1 1 d . . . . .
H6 H 0.511081 0.396245 0.656985 0.088 Uiso 1 1 calc R U . . .
C7 C 0.59687(12) 0.3495(2) 0.64142(8) 0.0611(9) Uani 1 1 d . . . . .
H7A H 0.631260 0.348377 0.646985 0.092 Uiso 1 1 calc R U . . .
H7B H 0.586479 0.344708 0.618586 0.092 Uiso 1 1 calc R U . . .
H7C H 0.585483 0.402844 0.648514 0.092 Uiso 1 1 calc R U . . .
C11 C 0.59796(10) 0.18203(18) 0.65002(6) 0.0451(7) Uani 1 1 d . . . . .
C12 C 0.57057(12) 0.10910(19) 0.63945(7) 0.0538(8) Uani 1 1 d . . . . .
C13 C 0.59384(17) 0.0363(2) 0.63096(8) 0.0802(12) Uani 1 1 d . . . . .
H13 H 0.575767 -0.012514 0.623814 0.096 Uiso 1 1 calc R U . . .
C14 C 0.64138(19) 0.0342(3) 0.63275(9) 0.0936(15) Uani 1 1 d . . . . .
H14 H 0.655767 -0.014759 0.626318 0.112 Uiso 1 1 calc R U . . .
C15 C 0.66801(15) 0.1034(3) 0.64394(9) 0.0806(12) Uani 1 1 d . . . . .
H15 H 0.701090 0.101785 0.645759 0.097 Uiso 1 1 calc R U . . .
C16 C 0.64719(11) 0.1755(2) 0.65257(8) 0.0595(9) Uani 1 1 d . . . . .
H16 H 0.666482 0.222263 0.660476 0.071 Uiso 1 1 calc R U . . .
C17 C 0.48674(17) 0.0280(3) 0.62773(10) 0.1093(17) Uani 1 1 d . . . . .
H17A H 0.474774 0.027412 0.604958 0.164 Uiso 1 1 calc R U . . .
H17B H 0.460304 0.027324 0.638468 0.164 Uiso 1 1 calc R U . . .
H17C H 0.506428 -0.021875 0.633883 0.164 Uiso 1 1 calc R U . . .
C21 C 0.59294(10) 0.2996(2) 0.75141(7) 0.0481(7) Uani 1 1 d . . . . .
C22 C 0.64395(10) 0.2929(2) 0.74714(7) 0.0494(7) Uani 1 1 d . . . . .
C23 C 0.58083(11) 0.2454(2) 0.77718(7) 0.0620(9) Uani 1 1 d . . . . .
H23A H 0.598200 0.265435 0.797610 0.093 Uiso 1 1 calc R U . . .
H23B H 0.547035 0.248911 0.776525 0.093 Uiso 1 1 calc R U . . .
H23C H 0.589418 0.186580 0.774119 0.093 Uiso 1 1 calc R U . . .
C24 C 0.57732(12) 0.3913(2) 0.75488(8) 0.0723(10) Uani 1 1 d . . . . .
H24A H 0.594002 0.414045 0.775075 0.108 Uiso 1 1 calc R U . . .
H24B H 0.584593 0.425622 0.737769 0.108 Uiso 1 1 calc R U . . .
H24C H 0.543423 0.392713 0.754019 0.108 Uiso 1 1 calc R U . . .
C25 C 0.67661(12) 0.3600(2) 0.76440(8) 0.0707(10) Uani 1 1 d . . . . .
H25A H 0.680453 0.351655 0.787094 0.106 Uiso 1 1 calc R U . . .
H25B H 0.707268 0.355659 0.758548 0.106 Uiso 1 1 calc R U . . .
H25C H 0.663232 0.416046 0.758697 0.106 Uiso 1 1 calc R U . . .
C26 C 0.66414(12) 0.2049(2) 0.75438(8) 0.0676(10) Uani 1 1 d . . . . .
H26A H 0.668013 0.193671 0.776911 0.101 Uiso 1 1 calc R U . . .
H26B H 0.642703 0.163137 0.742504 0.101 Uiso 1 1 calc R U . . .
H26C H 0.694721 0.201219 0.748396 0.101 Uiso 1 1 calc R U . . .
O31 O 0.45776(7) 0.29677(14) 0.72536(5) 0.0565(6) Uani 1 1 d . . . . .
C32 C 0.44198(13) 0.3821(2) 0.71922(9) 0.0730(10) Uani 1 1 d . . . . .
H32A H 0.412314 0.383561 0.703252 0.088 Uiso 1 1 calc R U . . .
H32B H 0.465878 0.415895 0.711515 0.088 Uiso 1 1 calc R U . . .
C33 C 0.43436(16) 0.4167(3) 0.75067(10) 0.0974(15) Uani 1 1 d . . . . .
H33A H 0.455962 0.464433 0.757742 0.117 Uiso 1 1 calc R U . . .
H33B H 0.401654 0.436770 0.748642 0.117 Uiso 1 1 calc R U . . .
C34 C 0.44419(13) 0.3452(3) 0.77342(9) 0.0763(11) Uani 1 1 d . . . . .
H34A H 0.420464 0.342512 0.786713 0.092 Uiso 1 1 calc R U . . .
H34B H 0.475799 0.350584 0.787091 0.092 Uiso 1 1 calc R U . . .
C35 C 0.44132(12) 0.2694(2) 0.75266(8) 0.0658(9) Uani 1 1 d . . . . .
H35A H 0.461322 0.223276 0.763480 0.079 Uiso 1 1 calc R U . . .
H35B H 0.408556 0.248850 0.746727 0.079 Uiso 1 1 calc R U . . .
O41 O 0.49513(7) 0.11900(13) 0.71626(5) 0.0560(6) Uani 1 1 d . . . . .
C42 C 0.4562(3) 0.0765(6) 0.7247(4) 0.052(3) Uani 0.53(2) 1 d . U P A 1
H42A H 0.426429 0.106424 0.716219 0.062 Uiso 0.53(2) 1 calc R U P A 1
H42B H 0.460389 0.071957 0.747785 0.062 Uiso 0.53(2) 1 calc R U P A 1
C42' C 0.4487(4) 0.0765(7) 0.7079(5) 0.065(3) Uani 0.47(2) 1 d . U P A 2
H42C H 0.428639 0.093543 0.722585 0.078 Uiso 0.47(2) 1 calc R U P A 2
H42D H 0.432568 0.092408 0.686309 0.078 Uiso 0.47(2) 1 calc R U P A 2
C43 C 0.45671(12) -0.0107(2) 0.70969(11) 0.0825(12) Uani 1 1 d . . . . .
H43I H 0.442406 -0.053672 0.721304 0.099 Uiso 0.53(2) 1 calc R U P A 1
H43J H 0.439692 -0.010036 0.687496 0.099 Uiso 0.53(2) 1 calc R U P A 1
H43K H 0.438313 -0.038668 0.690743 0.099 Uiso 0.47(2) 1 calc R U P A 2
H43L H 0.446534 -0.033938 0.728308 0.099 Uiso 0.47(2) 1 calc R U P A 2
C44 C 0.50808(11) -0.0274(2) 0.71216(9) 0.0640(9) Uani 1 1 d . . . . .
H44A H 0.519657 -0.069555 0.728767 0.077 Uiso 1 1 calc R U . . .
H44B H 0.514103 -0.048659 0.691977 0.077 Uiso 1 1 calc R U . . .
C45 C 0.53153(10) 0.0563(2) 0.72030(9) 0.0622(9) Uani 1 1 d . . . . .
H45A H 0.549390 0.056012 0.742290 0.075 Uiso 1 1 calc R U . . .
H45B H 0.553550 0.068338 0.706319 0.075 Uiso 1 1 calc R U . . .
Li1A Li 0.36035(17) 0.2788(3) 0.28027(12) 0.0488(12) Uani 1 1 d . . . . .
B1A B 0.43160(11) 0.2581(2) 0.22989(7) 0.0402(7) Uani 1 1 d . . . . .
B2A B 0.37809(13) 0.0959(2) 0.20414(8) 0.0523(9) Uani 1 1 d . . . . .
B3A B 0.45269(11) 0.27166(19) 0.26954(7) 0.0388(7) Uani 1 1 d . . . . .
O1A O 0.42630(6) 0.30436(12) 0.29044(4) 0.0441(5) Uani 1 1 d . . . . .
O2A O 0.49908(6) 0.26422(13) 0.28474(4) 0.0515(5) Uani 1 1 d . . . . .
C1A C 0.37494(9) 0.25202(17) 0.22175(6) 0.0396(6) Uani 1 1 d . . . . .
C2A C 0.35081(10) 0.1756(2) 0.21133(6) 0.0472(7) Uani 1 1 d . . . . .
C3A C 0.30168(11) 0.1741(2) 0.20579(8) 0.0653(10) Uani 1 1 d . . . . .
H3A H 0.286043 0.122553 0.199119 0.078 Uiso 1 1 calc R U . . .
C4A C 0.27493(12) 0.2434(3) 0.20951(8) 0.0751(11) Uani 1 1 d . . . . .
H4A H 0.241656 0.239764 0.205697 0.090 Uiso 1 1 calc R U . . .
C5A C 0.29787(11) 0.3187(3) 0.21900(8) 0.0667(10) Uani 1 1 d . . . . .
H5A H 0.280216 0.367871 0.221325 0.080 Uiso 1 1 calc R U . . .
C6A C 0.34656(10) 0.3223(2) 0.22511(7) 0.0514(8) Uani 1 1 d . . . . .
H6A H 0.361455 0.374453 0.231849 0.062 Uiso 1 1 calc R U . . .
C7A C 0.44926(10) 0.34724(18) 0.21572(7) 0.0536(8) Uani 1 1 d . . . . .
H7A1 H 0.433659 0.395381 0.223360 0.080 Uiso 1 1 calc R U . . .
H7A2 H 0.483347 0.352925 0.222746 0.080 Uiso 1 1 calc R U . . .
H7A3 H 0.441162 0.345905 0.192724 0.080 Uiso 1 1 calc R U . . .
C11A C 0.45658(9) 0.17805(18) 0.21777(6) 0.0419(7) Uani 1 1 d . . . . .
C12A C 0.43188(11) 0.10320(18) 0.20610(7) 0.0487(7) Uani 1 1 d . . . . .
C13A C 0.45799(13) 0.0350(2) 0.19629(7) 0.0631(9) Uani 1 1 d . . . . .
H13A H 0.441962 -0.015221 0.188370 0.076 Uiso 1 1 calc R U . . .
C14A C 0.50556(13) 0.0406(2) 0.19806(8) 0.0681(10) Uani 1 1 d . . . . .
H14A H 0.521954 -0.005103 0.191105 0.082 Uiso 1 1 calc R U . . .
C15A C 0.52920(12) 0.1117(3) 0.20980(8) 0.0686(10) Uani 1 1 d . . . . .
H15A H 0.562196 0.115073 0.211393 0.082 Uiso 1 1 calc R U . . .
C16A C 0.50539(10) 0.1789(2) 0.21942(7) 0.0542(8) Uani 1 1 d . . . . .
H16A H 0.522689 0.227845 0.227472 0.065 Uiso 1 1 calc R U . . .
C17A C 0.35186(13) 0.0107(2) 0.19371(9) 0.0808(12) Uani 1 1 d . . . . .
H17D H 0.343360 0.008280 0.170735 0.121 Uiso 1 1 calc R U . . .
H17E H 0.323341 0.007558 0.202301 0.121 Uiso 1 1 calc R U . . .
H17F H 0.372486 -0.036872 0.201595 0.121 Uiso 1 1 calc R U . . .
C21A C 0.45690(10) 0.31758(19) 0.32145(7) 0.0491(7) Uani 1 1 d . . . . .
C22A C 0.50677(10) 0.31152(19) 0.31415(7) 0.0491(7) Uani 1 1 d . . . . .
C23A C 0.44675(11) 0.2469(2) 0.34279(7) 0.0662(10) Uani 1 1 d . . . . .
H23D H 0.466652 0.253875 0.363745 0.099 Uiso 1 1 calc R U . . .
H23E H 0.413643 0.249100 0.344289 0.099 Uiso 1 1 calc R U . . .
H23F H 0.453405 0.192284 0.334072 0.099 Uiso 1 1 calc R U . . .
C24A C 0.44522(13) 0.4028(2) 0.33366(9) 0.0784(11) Uani 1 1 d . . . . .
H24D H 0.465293 0.412853 0.354365 0.118 Uiso 1 1 calc R U . . .
H24E H 0.450620 0.447122 0.319098 0.118 Uiso 1 1 calc R U . . .
H24F H 0.412206 0.403529 0.335405 0.118 Uiso 1 1 calc R U . . .
C25A C 0.52600(13) 0.3962(2) 0.30645(9) 0.0794(11) Uani 1 1 d . . . . .
H25D H 0.532070 0.431765 0.325287 0.119 Uiso 1 1 calc R U . . .
H25E H 0.555320 0.387515 0.299175 0.119 Uiso 1 1 calc R U . . .
H25F H 0.503013 0.424069 0.289904 0.119 Uiso 1 1 calc R U . . .
C26A C 0.54272(11) 0.2656(2) 0.33806(8) 0.0697(10) Uani 1 1 d . . . . .
H26D H 0.548272 0.296625 0.357972 0.105 Uiso 1 1 calc R U . . .
H26E H 0.531215 0.208763 0.341253 0.105 Uiso 1 1 calc R U . . .
H26F H 0.572140 0.261418 0.330571 0.105 Uiso 1 1 calc R U . . .
O31A O 0.32432(8) 0.35804(15) 0.29931(6) 0.0690(7) Uani 1 1 d . . . . .
C32A C 0.32202(17) 0.4468(2) 0.29018(11) 0.1010(15) Uani 1 1 d . . . . .
H32C H 0.354105 0.469788 0.292073 0.121 Uiso 1 1 calc R U . . .
H32D H 0.305105 0.452769 0.268076 0.121 Uiso 1 1 calc R U . . .
C33A C 0.29815(19) 0.4911(3) 0.31017(16) 0.137(2) Uani 1 1 d . . . . .
H33C H 0.267914 0.512918 0.298029 0.164 Uiso 1 1 calc R U . . .
H33D H 0.317300 0.539644 0.319807 0.164 Uiso 1 1 calc R U . . .
C34A C 0.28987(17) 0.4340(3) 0.33429(12) 0.1105(17) Uani 1 1 d . . . . .
H34C H 0.257061 0.439028 0.337034 0.133 Uiso 1 1 calc R U . . .
H34D H 0.311261 0.447005 0.354558 0.133 Uiso 1 1 calc R U . . .
C35A C 0.29896(14) 0.3473(3) 0.32359(10) 0.0858(13) Uani 1 1 d . . . . .
H35C H 0.317624 0.314271 0.341135 0.103 Uiso 1 1 calc R U . . .
H35D H 0.269020 0.317393 0.315568 0.103 Uiso 1 1 calc R U . . .
O41A O 0.34665(7) 0.16627(12) 0.29146(5) 0.0501(5) Uani 1 1 d . . . . .
C42A C 0.30540(12) 0.1327(2) 0.29964(10) 0.0747(11) Uani 1 1 d . . . . .
H42E H 0.278153 0.170163 0.292110 0.090 Uiso 1 1 calc R U . . .
H42F H 0.309805 0.126409 0.322694 0.090 Uiso 1 1 calc R U . . .
C43A C 0.29797(12) 0.0478(2) 0.28368(10) 0.0739(11) Uani 1 1 d . . . . .
H43A H 0.278160 0.053020 0.262329 0.089 Uiso 1 1 calc R U . . .
H43B H 0.282867 0.007804 0.296006 0.089 Uiso 1 1 calc R U . . .
C44A C 0.34707(12) 0.0187(2) 0.28225(8) 0.0650(9) Uani 1 1 d . . . . .
H44C H 0.348284 -0.001192 0.260879 0.078 Uiso 1 1 calc R U . . .
H44D H 0.357267 -0.027730 0.297344 0.078 Uiso 1 1 calc R U . . .
C45A C 0.37797(11) 0.0958(2) 0.29086(9) 0.0620(9) Uani 1 1 d . . . . .
H45C H 0.398955 0.088162 0.311691 0.074 Uiso 1 1 calc R U . . .
H45D H 0.397505 0.105430 0.275092 0.074 Uiso 1 1 calc R U . . .
Li1B Li 0.08204(18) 0.2894(3) 0.42444(13) 0.0561(13) Uani 1 1 d . . . . .
B1B B 0.15007(11) 0.2486(2) 0.37326(8) 0.0420(8) Uani 1 1 d . . . . .
B2B B 0.07677(12) 0.1105(2) 0.34877(8) 0.0490(9) Uani 1 1 d . . . . .
B3B B 0.17288(11) 0.26140(19) 0.41265(8) 0.0394(7) Uani 1 1 d . . . . .
O1B O 0.14921(6) 0.30158(12) 0.43359(4) 0.0440(5) Uani 1 1 d . . . . .
O2B O 0.21886(6) 0.24687(12) 0.42758(4) 0.0461(5) Uani 1 1 d . . . . .
C1B C 0.09419(10) 0.26529(18) 0.36560(6) 0.0430(7) Uani 1 1 d . . . . .
C2B C 0.06059(10) 0.2008(2) 0.35597(7) 0.0474(7) Uani 1 1 d . . . . .
C3B C 0.01223(11) 0.2214(3) 0.35071(8) 0.0667(10) Uani 1 1 d . . . . .
H3B H -0.010289 0.177739 0.344848 0.080 Uiso 1 1 calc R U . . .
C4B C -0.00334(13) 0.3030(3) 0.35383(9) 0.0776(12) Uani 1 1 d . . . . .
H4B H -0.035983 0.315269 0.349869 0.093 Uiso 1 1 calc R U . . .
C5B C 0.02914(14) 0.3655(3) 0.36271(9) 0.0755(11) Uani 1 1 d . . . . .
H5B H 0.018937 0.421937 0.364581 0.091 Uiso 1 1 calc R U . . .
C6B C 0.07645(12) 0.3476(2) 0.36896(8) 0.0600(9) Uani 1 1 d . . . . .
H6B H 0.098091 0.392044 0.375786 0.072 Uiso 1 1 calc R U . . .
C7B C 0.17851(11) 0.32479(19) 0.35858(7) 0.0574(8) Uani 1 1 d . . . . .
H7B1 H 0.170154 0.379697 0.366257 0.086 Uiso 1 1 calc R U . . .
H7B2 H 0.212441 0.315875 0.365245 0.086 Uiso 1 1 calc R U . . .
H7B3 H 0.169704 0.323669 0.335598 0.086 Uiso 1 1 calc R U . . .
C11B C 0.16360(10) 0.15799(18) 0.36076(6) 0.0417(7) Uani 1 1 d . . . . .
C12B C 0.12961(10) 0.09454(18) 0.34981(6) 0.0441(7) Uani 1 1 d . . . . .
C13B C 0.14433(12) 0.01663(19) 0.33906(7) 0.0573(8) Uani 1 1 d . . . . .
H13B H 0.121454 -0.025561 0.331767 0.069 Uiso 1 1 calc R U . . .
C14B C 0.19062(13) 0.0001(2) 0.33881(8) 0.0646(9) Uani 1 1 d . . . . .
H14B H 0.199587 -0.052422 0.331261 0.078 Uiso 1 1 calc R U . . .
C15B C 0.22382(12) 0.0612(2) 0.34976(8) 0.0622(9) Uani 1 1 d . . . . .
H15B H 0.255976 0.050375 0.349965 0.075 Uiso 1 1 calc R U . . .
C16B C 0.21074(11) 0.1384(2) 0.36048(7) 0.0539(8) Uani 1 1 d . . . . .
H16B H 0.234339 0.179267 0.367868 0.065 Uiso 1 1 calc R U . . .
C17B C 0.03974(12) 0.0374(2) 0.33903(8) 0.0714(10) Uani 1 1 d . . . . .
H17G H 0.030697 0.034349 0.316081 0.107 Uiso 1 1 calc R U . . .
H17H H 0.011895 0.048915 0.347703 0.107 Uiso 1 1 calc R U . . .
H17I H 0.053642 -0.016541 0.347265 0.107 Uiso 1 1 calc R U . . .
C21B C 0.18120(10) 0.31196(19) 0.46423(7) 0.0494(7) Uani 1 1 d . . . . .
C22B C 0.22986(10) 0.29683(18) 0.45609(7) 0.0468(7) Uani 1 1 d . . . . .
C23B C 0.16806(11) 0.2468(2) 0.48645(7) 0.0626(9) Uani 1 1 d . . . . .
H23G H 0.188960 0.252470 0.507126 0.094 Uiso 1 1 calc R U . . .
H23H H 0.135499 0.255908 0.488424 0.094 Uiso 1 1 calc R U . . .
H23I H 0.171230 0.190072 0.478167 0.094 Uiso 1 1 calc R U . . .
C24B C 0.17412(12) 0.4004(2) 0.47604(8) 0.0709(10) Uani 1 1 d . . . . .
H24G H 0.195117 0.409071 0.496519 0.106 Uiso 1 1 calc R U . . .
H24H H 0.181237 0.442135 0.461056 0.106 Uiso 1 1 calc R U . . .
H24I H 0.141457 0.407105 0.478153 0.106 Uiso 1 1 calc R U . . .
C25B C 0.26447(11) 0.2492(2) 0.48071(7) 0.0622(9) Uani 1 1 d . . . . .
H25G H 0.271967 0.282820 0.500004 0.093 Uiso 1 1 calc R U . . .
H25H H 0.250643 0.195237 0.485113 0.093 Uiso 1 1 calc R U . . .
H25I H 0.293249 0.238596 0.472982 0.093 Uiso 1 1 calc R U . . .
C26B C 0.25263(12) 0.3775(2) 0.44694(9) 0.0710(10) Uani 1 1 d . . . . .
H26G H 0.261008 0.414410 0.465325 0.107 Uiso 1 1 calc R U . . .
H26H H 0.281005 0.362911 0.439305 0.107 Uiso 1 1 calc R U . . .
H26I H 0.230472 0.406821 0.430341 0.107 Uiso 1 1 calc R U . . .
O31B O 0.05154(9) 0.37458(15) 0.44558(6) 0.0756(7) Uani 1 1 d . . . . .
C32B C 0.01873(16) 0.3629(3) 0.46534(12) 0.1068(16) Uani 1 1 d . . . . .
H32O H -0.009229 0.332178 0.453860 0.128 Uiso 0.506(15) 1 calc R U P B 1
H32P H 0.033169 0.329461 0.484066 0.128 Uiso 0.506(15) 1 calc R U P B 1
H32Q H 0.032977 0.374351 0.487642 0.128 Uiso 0.494(15) 1 calc R U P B 2
H32R H 0.005068 0.305446 0.463287 0.128 Uiso 0.494(15) 1 calc R U P B 2
C33B C 0.0056(6) 0.4428(7) 0.4745(4) 0.121(5) Uani 0.506(15) 1 d . U P B 1
H33E H 0.027955 0.464069 0.493194 0.145 Uiso 0.506(15) 1 calc R U P B 1
H33F H -0.026496 0.442304 0.478725 0.145 Uiso 0.506(15) 1 calc R U P B 1
C33' C -0.0171(3) 0.4292(6) 0.4517(3) 0.082(4) Uani 0.494(15) 1 d . U P B 2
H33G H -0.039568 0.406315 0.433392 0.098 Uiso 0.494(15) 1 calc R U P B 2
H33H H -0.034878 0.447513 0.467659 0.098 Uiso 0.494(15) 1 calc R U P B 2
C34B C 0.00826(14) 0.4989(3) 0.44246(13) 0.1061(16) Uani 1 1 d . . . . .
H34K H -0.017450 0.485133 0.424424 0.127 Uiso 0.506(15) 1 calc R U P B 1
H34L H 0.009303 0.560565 0.446380 0.127 Uiso 0.506(15) 1 calc R U P B 1
H34M H 0.012718 0.543816 0.458643 0.127 Uiso 0.494(15) 1 calc R U P B 2
H34N H -0.008896 0.522990 0.422336 0.127 Uiso 0.494(15) 1 calc R U P B 2
C35B C 0.05315(14) 0.4651(2) 0.43903(10) 0.0825(12) Uani 1 1 d . . . . .
H35E H 0.079087 0.492468 0.454056 0.099 Uiso 1 1 calc R U . . .
H35F H 0.057987 0.474643 0.417456 0.099 Uiso 1 1 calc R U . . .
O41B O 0.06225(7) 0.17860(13) 0.43431(5) 0.0546(5) Uani 1 1 d . . . . .
C42B C 0.0215(3) 0.1440(6) 0.4434(4) 0.067(2) Uani 0.71(3) 1 d . U P C 1
H42G H -0.006100 0.181044 0.436405 0.080 Uiso 0.71(3) 1 calc R U P C 1
H42H H 0.026907 0.137304 0.466463 0.080 Uiso 0.71(3) 1 calc R U P C 1
C42" C 0.0131(6) 0.1546(12) 0.4282(7) 0.063(5) Uani 0.29(3) 1 d . U P C 2
H42I H -0.003911 0.177844 0.407888 0.076 Uiso 0.29(3) 1 calc R U P C 2
H42J H -0.002198 0.175039 0.445108 0.076 Uiso 0.29(3) 1 calc R U P C 2
C43B C 0.01390(13) 0.0595(2) 0.42735(11) 0.0863(13) Uani 1 1 d . . . . .
H43M H -0.001881 0.019782 0.439346 0.104 Uiso 0.71(3) 1 calc R U P C 1
H43N H -0.005170 0.065124 0.405788 0.104 Uiso 0.71(3) 1 calc R U P C 1
H43O H -0.008162 0.038868 0.408393 0.104 Uiso 0.29(3) 1 calc R U P C 2
H43P H 0.003966 0.036430 0.446072 0.104 Uiso 0.29(3) 1 calc R U P C 2
C44B C 0.06295(11) 0.0306(2) 0.42684(8) 0.0637(9) Uani 1 1 d . . . . .
H44E H 0.072855 -0.014935 0.442394 0.076 Uiso 1 1 calc R U . . .
H44F H 0.064877 0.009368 0.405749 0.076 Uiso 1 1 calc R U . . .
C45B C 0.09305(12) 0.1072(2) 0.43506(9) 0.0690(10) Uani 1 1 d . . . . .
H45E H 0.113187 0.100965 0.456264 0.083 Uiso 1 1 calc R U . . .
H45F H 0.113532 0.115100 0.419759 0.083 Uiso 1 1 calc R U . . .
Li1C Li 0.85346(17) 0.7713(3) 0.36506(12) 0.0503(12) Uani 1 1 d . . . . .
B1C B 0.78094(11) 0.7824(2) 0.41356(8) 0.0446(8) Uani 1 1 d . . . . .
B2C B 0.83467(13) 0.6184(2) 0.43763(8) 0.0541(9) Uani 1 1 d . . . . .
B3C B 0.76082(11) 0.7963(2) 0.37395(8) 0.0434(8) Uani 1 1 d . . . . .
O1C O 0.78812(6) 0.79760(12) 0.35119(4) 0.0447(5) Uani 1 1 d . . . . .
O2C O 0.71469(7) 0.81145(17) 0.35955(5) 0.0684(7) Uani 1 1 d . . . . .
C1C C 0.83752(10) 0.7750(2) 0.42213(6) 0.0470(7) Uani 1 1 d . . . . .
C2C C 0.86176(10) 0.6992(2) 0.43278(7) 0.0534(8) Uani 1 1 d . . . . .
C3C C 0.91155(12) 0.6995(3) 0.43998(8) 0.0753(11) Uani 1 1 d . . . . .
H3C H 0.927604 0.648384 0.446791 0.090 Uiso 1 1 calc R U . . .
C4C C 0.93736(13) 0.7705(4) 0.43749(9) 0.0936(15) Uani 1 1 d . . . . .
H4C H 0.970679 0.768899 0.443112 0.112 Uiso 1 1 calc R U . . .
C5C C 0.91451(14) 0.8440(3) 0.42677(9) 0.0869(13) Uani 1 1 d . . . . .
H5C H 0.932090 0.893342 0.424512 0.104 Uiso 1 1 calc R U . . .
C6C C 0.86576(12) 0.8464(2) 0.41922(8) 0.0643(9) Uani 1 1 d . . . . .
H6C H 0.850715 0.897928 0.411803 0.077 Uiso 1 1 calc R U . . .
C7C C 0.76336(11) 0.86602(19) 0.43060(8) 0.0590(8) Uani 1 1 d . . . . .
H7C1 H 0.729015 0.869551 0.425157 0.088 Uiso 1 1 calc R U . . .
H7C2 H 0.773731 0.861104 0.453431 0.088 Uiso 1 1 calc R U . . .
H7C3 H 0.776890 0.917073 0.423328 0.088 Uiso 1 1 calc R U . . .
C11C C 0.75567(9) 0.69845(18) 0.42324(6) 0.0419(7) Uani 1 1 d . . . . .
C12C C 0.78025(10) 0.62309(18) 0.43419(6) 0.0465(7) Uani 1 1 d . . . . .
C13C C 0.75433(12) 0.5541(2) 0.44255(7) 0.0579(9) Uani 1 1 d . . . . .
H13C H 0.770495 0.503415 0.449763 0.069 Uiso 1 1 calc R U . . .
C14C C 0.70677(13) 0.5579(2) 0.44061(8) 0.0664(10) Uani 1 1 d . . . . .
H14C H 0.690652 0.511356 0.447245 0.080 Uiso 1 1 calc R U . . .
C15C C 0.68264(12) 0.6293(2) 0.42900(8) 0.0640(9) Uani 1 1 d . . . . .
H15C H 0.649490 0.631656 0.426716 0.077 Uiso 1 1 calc R U . . .
C16C C 0.70676(10) 0.6981(2) 0.42063(7) 0.0523(8) Uani 1 1 d . . . . .
H16C H 0.689472 0.747154 0.412767 0.063 Uiso 1 1 calc R U . . .
C17C C 0.86116(14) 0.5318(2) 0.44639(9) 0.0846(12) Uani 1 1 d . . . . .
H17J H 0.870266 0.526563 0.469284 0.127 Uiso 1 1 calc R U . . .
H17K H 0.889314 0.530103 0.437370 0.127 Uiso 1 1 calc R U . . .
H17L H 0.840330 0.484909 0.437946 0.127 Uiso 1 1 calc R U . . .
C21C C 0.75928(10) 0.82462(19) 0.32095(7) 0.0464(7) Uani 1 1 d . . . . .
C22C C 0.70924(10) 0.8077(2) 0.32601(7) 0.0539(8) Uani 1 1 d . . . . .
C23C C 0.77320(12) 0.7745(3) 0.29482(7) 0.0728(11) Uani 1 1 d . . . . .
H23J H 0.754055 0.792300 0.274613 0.109 Uiso 1 1 calc R U . . .
H23K H 0.806446 0.784393 0.294886 0.109 Uiso 1 1 calc R U . . .
H23L H 0.768128 0.714205 0.298017 0.109 Uiso 1 1 calc R U . . .
C24C C 0.76949(13) 0.9180(2) 0.31732(9) 0.0833(12) Uani 1 1 d . . . . .
H24J H 0.750892 0.938774 0.297360 0.125 Uiso 1 1 calc R U . . .
H24K H 0.761171 0.949796 0.334708 0.125 Uiso 1 1 calc R U . . .
H24L H 0.802971 0.925661 0.317570 0.125 Uiso 1 1 calc R U . . .
C25C C 0.67258(13) 0.8692(3) 0.31065(10) 0.1048(16) Uani 1 1 d . . . . .
H25J H 0.669154 0.866081 0.287807 0.157 Uiso 1 1 calc R U . . .
H25K H 0.642552 0.855294 0.316251 0.157 Uiso 1 1 calc R U . . .
H25L H 0.682008 0.926473 0.317849 0.157 Uiso 1 1 calc R U . . .
C26C C 0.69249(14) 0.7182(3) 0.31664(10) 0.0939(14) Uani 1 1 d . . . . .
H26J H 0.688133 0.711808 0.293822 0.141 Uiso 1 1 calc R U . . .
H26K H 0.715983 0.677476 0.327083 0.141 Uiso 1 1 calc R U . . .
H26L H 0.662615 0.707799 0.322995 0.141 Uiso 1 1 calc R U . . .
O31C O 0.89454(8) 0.83979(14) 0.34536(5) 0.0616(6) Uani 1 1 d . . . . .
C32C C 0.90416(14) 0.9284(2) 0.35140(9) 0.0755(11) Uani 1 1 d . . . . .
H32E H 0.934002 0.936173 0.366874 0.091 Uiso 1 1 calc R U . . .
H32F H 0.878489 0.955502 0.359583 0.091 Uiso 1 1 calc R U . . .
C33C C 0.90759(13) 0.9657(3) 0.31977(9) 0.0778(11) Uani 1 1 d . . . . .
H33I H 0.876634 0.986336 0.308346 0.093 Uiso 1 1 calc R U . . .
H33J H 0.930360 1.012906 0.322355 0.093 Uiso 1 1 calc R U . . .
C34C C 0.92373(18) 0.8950(3) 0.30326(11) 0.1065(16) Uani 1 1 d . . . . .
H34E H 0.957436 0.901898 0.302980 0.128 Uiso 1 1 calc R U . . .
H34F H 0.905823 0.892890 0.281291 0.128 Uiso 1 1 calc R U . . .
C35C C 0.91631(13) 0.8156(2) 0.32003(9) 0.0735(11) Uani 1 1 d . . . . .
H35G H 0.895787 0.776375 0.305642 0.088 Uiso 1 1 calc R U . . .
H35H H 0.946696 0.787268 0.328219 0.088 Uiso 1 1 calc R U . . .
O41C O 0.86307(7) 0.65597(13) 0.35495(5) 0.0532(5) Uani 1 1 d . . . . .
C42C C 0.90639(13) 0.6114(3) 0.35917(14) 0.1157(19) Uani 1 1 d . . . . .
H42K H 0.922020 0.624866 0.341626 0.139 Uiso 1 1 calc R U . . .
H42L H 0.927263 0.630124 0.378935 0.139 Uiso 1 1 calc R U . . .
C43C C 0.89955(12) 0.5237(2) 0.36030(11) 0.0840(12) Uani 1 1 d . . . . .
H43C H 0.918263 0.499999 0.380022 0.101 Uiso 1 1 calc R U . . .
H43D H 0.909258 0.495716 0.342334 0.101 Uiso 1 1 calc R U . . .
C44C C 0.84792(11) 0.5103(2) 0.35879(8) 0.0644(9) Uani 1 1 d . . . . .
H44G H 0.834980 0.467409 0.342786 0.077 Uiso 1 1 calc R U . . .
H44H H 0.842149 0.491999 0.379400 0.077 Uiso 1 1 calc R U . . .
C45C C 0.82658(11) 0.5951(2) 0.34992(10) 0.0762(11) Uani 1 1 d . . . . .
H45G H 0.810258 0.595178 0.327567 0.091 Uiso 1 1 calc R U . . .
H45H H 0.803383 0.608689 0.362895 0.091 Uiso 1 1 calc R U . . .
Li1D Li 0.79061(16) 0.2365(3) 0.56040(12) 0.0471(12) Uani 1 1 d . . . . .
B1D B 0.86608(11) 0.2681(2) 0.51440(8) 0.0440(8) Uani 1 1 d . . . . .
B2D B 0.79545(13) 0.1229(2) 0.49377(8) 0.0505(9) Uani 1 1 d . . . . .
B3D B 0.88420(11) 0.2765(2) 0.55448(8) 0.0424(8) Uani 1 1 d . . . . .
O1D O 0.85547(6) 0.26580(12) 0.57636(4) 0.0453(5) Uani 1 1 d . . . . .
O2D O 0.92929(7) 0.29407(14) 0.57024(5) 0.0563(6) Uani 1 1 d . . . . .
C1D C 0.80997(10) 0.28158(18) 0.50545(6) 0.0423(7) Uani 1 1 d . . . . .
C2D C 0.77759(10) 0.21405(19) 0.49808(6) 0.0457(7) Uani 1 1 d . . . . .
C3D C 0.72881(11) 0.2327(2) 0.49173(7) 0.0593(9) Uani 1 1 d . . . . .
H3D H 0.706925 0.187442 0.487771 0.071 Uiso 1 1 calc R U . . .
C4D C 0.71214(12) 0.3148(3) 0.49114(8) 0.0662(10) Uani 1 1 d . . . . .
H4D H 0.679341 0.325704 0.486204 0.079 Uiso 1 1 calc R U . . .
C5D C 0.74347(12) 0.3797(2) 0.49774(8) 0.0635(9) Uani 1 1 d . . . . .
H5D H 0.732393 0.436189 0.497218 0.076 Uiso 1 1 calc R U . . .
C6D C 0.79092(11) 0.3640(2) 0.50512(7) 0.0558(8) Uani 1 1 d . . . . .
H6D H 0.811827 0.410330 0.510234 0.067 Uiso 1 1 calc R U . . .
C7D C 0.89476(11) 0.3401(2) 0.49853(7) 0.0585(8) Uani 1 1 d . . . . .
H7D1 H 0.928573 0.329322 0.504620 0.088 Uiso 1 1 calc R U . . .
H7D2 H 0.884913 0.337710 0.475604 0.088 Uiso 1 1 calc R U . . .
H7D3 H 0.887832 0.396264 0.505914 0.088 Uiso 1 1 calc R U . . .
C11D C 0.88141(10) 0.17474(18) 0.50542(6) 0.0451(7) Uani 1 1 d . . . . .
C12D C 0.84860(11) 0.10843(19) 0.49572(7) 0.0493(7) Uani 1 1 d . . . . .
C13D C 0.86488(14) 0.0289(2) 0.48700(8) 0.0658(10) Uani 1 1 d . . . . .
H13D H 0.842888 -0.015166 0.480470 0.079 Uiso 1 1 calc R U . . .
C14D C 0.91166(15) 0.0145(3) 0.48782(9) 0.0767(11) Uani 1 1 d . . . . .
H14D H 0.921791 -0.038722 0.481662 0.092 Uiso 1 1 calc R U . . .
C15D C 0.94373(13) 0.0779(3) 0.49765(9) 0.0727(11) Uani 1 1 d . . . . .
H15D H 0.976105 0.068108 0.498278 0.087 Uiso 1 1 calc R U . . .
C16D C 0.92932(11) 0.1560(2) 0.50665(8) 0.0602(9) Uani 1 1 d . . . . .
H16D H 0.952284 0.198065 0.513858 0.072 Uiso 1 1 calc R U . . .
C17D C 0.75899(13) 0.0485(2) 0.48463(9) 0.0746(11) Uani 1 1 d . . . . .
H17M H 0.748116 0.046889 0.461763 0.112 Uiso 1 1 calc R U . . .
H17N H 0.732135 0.057721 0.494564 0.112 Uiso 1 1 calc R U . . .
H17O H 0.774102 -0.005290 0.491879 0.112 Uiso 1 1 calc R U . . .
C21D C 0.88191(10) 0.2914(2) 0.60747(7) 0.0493(7) Uani 1 1 d . . . . .
C22D C 0.93296(10) 0.2787(2) 0.60360(7) 0.0510(8) Uani 1 1 d . . . . .
C23D C 0.86729(11) 0.2384(2) 0.63272(7) 0.0642(9) Uani 1 1 d . . . . .
H23M H 0.885113 0.256004 0.653361 0.096 Uiso 1 1 calc R U . . .
H23N H 0.833649 0.246166 0.631874 0.096 Uiso 1 1 calc R U . . .
H23O H 0.873625 0.178753 0.629278 0.096 Uiso 1 1 calc R U . . .
C24D C 0.86996(13) 0.3844(2) 0.61160(8) 0.0715(10) Uani 1 1 d . . . . .
H24M H 0.886913 0.404323 0.632159 0.107 Uiso 1 1 calc R U . . .
H24N H 0.879242 0.418130 0.595022 0.107 Uiso 1 1 calc R U . . .
H24O H 0.836090 0.390182 0.610267 0.107 Uiso 1 1 calc R U . . .
C25D C 0.96825(12) 0.3396(3) 0.62198(8) 0.0783(11) Uani 1 1 d . . . . .
H25M H 0.970972 0.329723 0.644517 0.118 Uiso 1 1 calc R U . . .
H25N H 0.998881 0.330787 0.616492 0.118 Uiso 1 1 calc R U . . .
H25O H 0.957790 0.397676 0.616871 0.118 Uiso 1 1 calc R U . . .
C26D C 0.94955(12) 0.1882(2) 0.60999(9) 0.0760(11) Uani 1 1 d . . . . .
H26M H 0.952441 0.175494 0.632348 0.114 Uiso 1 1 calc R U . . .
H26N H 0.926744 0.149599 0.597466 0.114 Uiso 1 1 calc R U . . .
H26O H 0.980150 0.181026 0.604281 0.114 Uiso 1 1 calc R U . . .
O31D O 0.74690(7) 0.30100(13) 0.57940(5) 0.0571(6) Uani 1 1 d . . . . .
C32D C 0.72935(12) 0.2773(2) 0.60669(8) 0.0668(9) Uani 1 1 d . . . . .
H32G H 0.749695 0.233808 0.618999 0.080 Uiso 1 1 calc R U . . .
H32H H 0.697030 0.254693 0.600572 0.080 Uiso 1 1 calc R U . . .
C33D C 0.72996(16) 0.3566(3) 0.62528(10) 0.0871(13) Uani 1 1 d . . . . .
H33O H 0.756361 0.355111 0.643735 0.105 Uiso 0.32(3) 1 calc R U P D 1
H33P H 0.700328 0.361853 0.632906 0.105 Uiso 0.32(3) 1 calc R U P D 1
H33Q H 0.707878 0.353503 0.639741 0.105 Uiso 0.68(3) 1 calc R U P D 2
H33R H 0.761866 0.369462 0.637444 0.105 Uiso 0.68(3) 1 calc R U P D 2
C34D C 0.7355(8) 0.4326(11) 0.6044(5) 0.056(4) Uani 0.32(3) 1 d . U P D 1
H34G H 0.765784 0.462040 0.611908 0.068 Uiso 0.32(3) 1 calc R U P D 1
H34H H 0.709395 0.473348 0.603108 0.068 Uiso 0.32(3) 1 calc R U P D 1
C34' C 0.7147(6) 0.4181(8) 0.6006(3) 0.081(3) Uani 0.68(3) 1 d . U P D 2
H34I H 0.727265 0.474760 0.607337 0.097 Uiso 0.68(3) 1 calc R U P D 2
H34J H 0.680036 0.421215 0.595108 0.097 Uiso 0.68(3) 1 calc R U P D 2
C35D C 0.73400(14) 0.3877(2) 0.57246(8) 0.0754(11) Uani 1 1 d . . . . .
H35K H 0.702053 0.391166 0.559137 0.091 Uiso 0.32(3) 1 calc R U P D 1
H35L H 0.756308 0.414779 0.561149 0.091 Uiso 0.32(3) 1 calc R U P D 1
H35M H 0.709781 0.392060 0.552852 0.091 Uiso 0.68(3) 1 calc R U P D 2
H35N H 0.761685 0.421537 0.570121 0.091 Uiso 0.68(3) 1 calc R U P D 2
O41D O 0.78168(7) 0.11933(13) 0.56965(5) 0.0546(6) Uani 1 1 d . . . . .
C42D C 0.7430(3) 0.0776(6) 0.5797(4) 0.057(3) Uani 0.60(2) 1 d . U P E 1
H42M H 0.712935 0.107256 0.571627 0.069 Uiso 0.60(2) 1 calc R U P E 1
H42N H 0.748368 0.074830 0.602936 0.069 Uiso 0.60(2) 1 calc R U P E 1
C42Y C 0.7353(4) 0.0793(8) 0.5637(5) 0.054(3) Uani 0.40(2) 1 d . U P E 2
H42O H 0.717590 0.097389 0.579671 0.065 Uiso 0.40(2) 1 calc R U P E 2
H42P H 0.717167 0.095456 0.542698 0.065 Uiso 0.40(2) 1 calc R U P E 2
C43D C 0.74280(11) -0.0114(2) 0.56534(9) 0.0717(10) Uani 1 1 d . . . . .
H43Q H 0.730281 -0.053809 0.578154 0.086 Uiso 0.60(2) 1 calc R U P E 1
H43R H 0.723927 -0.012672 0.543623 0.086 Uiso 0.60(2) 1 calc R U P E 1
H43S H 0.723042 -0.039289 0.546878 0.086 Uiso 0.40(2) 1 calc R U P E 2
H43T H 0.734396 -0.034476 0.584576 0.086 Uiso 0.40(2) 1 calc R U P E 2
C44D C 0.79436(11) -0.0268(2) 0.56585(9) 0.0651(9) Uani 1 1 d . . . . .
H44I H 0.807144 -0.070920 0.581402 0.078 Uiso 1 1 calc R U . . .
H44J H 0.798879 -0.044889 0.544909 0.078 Uiso 1 1 calc R U . . .
C45D C 0.81792(10) 0.05623(19) 0.57486(8) 0.0539(8) Uani 1 1 d . . . . .
H45I H 0.834209 0.055580 0.597211 0.065 Uiso 1 1 calc R U . . .
H45J H 0.841303 0.068044 0.561836 0.065 Uiso 1 1 calc R U . . .
Li1E Li 0.56538(16) 0.7647(3) 0.50818(12) 0.0458(11) Uani 1 1 d . . . . .
B1E B 0.49496(12) 0.7704(2) 0.55608(8) 0.0463(8) Uani 1 1 d . . . . .
B2E B 0.55779(14) 0.6162(2) 0.57926(8) 0.0539(9) Uani 1 1 d . . . . .
B3E B 0.47341(12) 0.7844(2) 0.51657(8) 0.0473(8) Uani 1 1 d . . . . .
O1E O 0.49985(6) 0.78429(12) 0.49325(4) 0.0446(5) Uani 1 1 d . . . . .
O2E O 0.42730(7) 0.80027(18) 0.50291(5) 0.0733(7) Uani 1 1 d . . . . .
C1E C 0.55156(10) 0.77441(19) 0.56480(6) 0.0437(7) Uani 1 1 d . . . . .
C2E C 0.58027(10) 0.70360(19) 0.57537(6) 0.0461(7) Uani 1 1 d . . . . .
C3E C 0.62974(11) 0.7154(3) 0.58357(8) 0.0663(10) Uani 1 1 d . . . . .
H3E H 0.649019 0.667773 0.590369 0.080 Uiso 1 1 calc R U . . .
C4E C 0.65093(13) 0.7921(3) 0.58215(9) 0.0784(12) Uani 1 1 d . . . . .
H4E H 0.684029 0.797880 0.588480 0.094 Uiso 1 1 calc R U . . .
C5E C 0.62319(13) 0.8606(3) 0.57135(8) 0.0724(11) Uani 1 1 d . . . . .
H5E H 0.637240 0.914125 0.569732 0.087 Uiso 1 1 calc R U . . .
C6E C 0.57503(11) 0.8520(2) 0.56285(7) 0.0583(8) Uani 1 1 d . . . . .
H6E H 0.556775 0.900316 0.555344 0.070 Uiso 1 1 calc R U . . .
C7E C 0.47284(12) 0.8494(2) 0.57336(8) 0.0653(9) Uani 1 1 d . . . . .
H7E1 H 0.485131 0.903066 0.567270 0.098 Uiso 1 1 calc R U . . .
H7E2 H 0.438528 0.849062 0.566820 0.098 Uiso 1 1 calc R U . . .
H7E3 H 0.481765 0.842692 0.596203 0.098 Uiso 1 1 calc R U . . .
C11E C 0.47496(10) 0.6821(2) 0.56594(7) 0.0501(8) Uani 1 1 d . . . . .
C12E C 0.50427(12) 0.6110(2) 0.57655(7) 0.0562(8) Uani 1 1 d . . . . .
C13E C 0.48238(16) 0.5375(2) 0.58572(8) 0.0797(12) Uani 1 1 d . . . . .
H13E H 0.501278 0.489658 0.592914 0.096 Uiso 1 1 calc R U . . .
C14E C 0.43477(18) 0.5332(3) 0.58453(9) 0.0973(16) Uani 1 1 d . . . . .
H14E H 0.421254 0.483423 0.591064 0.117 Uiso 1 1 calc R U . . .
C15E C 0.40699(16) 0.6019(3) 0.57374(10) 0.0895(14) Uani 1 1 d . . . . .
H15E H 0.374174 0.599541 0.573005 0.107 Uiso 1 1 calc R U . . .
C16E C 0.42615(12) 0.6733(2) 0.56410(8) 0.0681(10) Uani 1 1 d . . . . .
H16E H 0.405972 0.718718 0.555876 0.082 Uiso 1 1 calc R U . . .
C17E C 0.59003(15) 0.5353(2) 0.58693(9) 0.0842(12) Uani 1 1 d . . . . .
H17P H 0.600263 0.529342 0.609742 0.126 Uiso 1 1 calc R U . . .
H17Q H 0.617571 0.541298 0.577446 0.126 Uiso 1 1 calc R U . . .
H17R H 0.572212 0.485027 0.578364 0.126 Uiso 1 1 calc R U . . .
C21E C 0.47004(10) 0.81271(19) 0.46342(7) 0.0486(7) Uani 1 1 d . . . . .
C22E C 0.42069(10) 0.7945(2) 0.46914(7) 0.0544(8) Uani 1 1 d . . . . .
C23E C 0.48288(12) 0.7642(3) 0.43645(8) 0.0727(11) Uani 1 1 d . . . . .
H23P H 0.463061 0.783150 0.416622 0.109 Uiso 1 1 calc R U . . .
H23Q H 0.515940 0.774452 0.436017 0.109 Uiso 1 1 calc R U . . .
H23R H 0.477950 0.703735 0.439244 0.109 Uiso 1 1 calc R U . . .
C24E C 0.48048(14) 0.9061(2) 0.46031(9) 0.0849(12) Uani 1 1 d . . . . .
H24P H 0.461380 0.927973 0.440709 0.127 Uiso 1 1 calc R U . . .
H24Q H 0.472963 0.936992 0.478142 0.127 Uiso 1 1 calc R U . . .
H24R H 0.513837 0.913457 0.460093 0.127 Uiso 1 1 calc R U . . .
C25E C 0.38342(13) 0.8571(3) 0.45389(10) 0.0959(14) Uani 1 1 d . . . . .
H25P H 0.378993 0.853111 0.430995 0.144 Uiso 1 1 calc R U . . .
H25Q H 0.353753 0.844258 0.460173 0.144 Uiso 1 1 calc R U . . .
H25R H 0.393427 0.914491 0.460642 0.144 Uiso 1 1 calc R U . . .
C26E C 0.40403(13) 0.7055(3) 0.46016(9) 0.0859(12) Uani 1 1 d . . . . .
H26P H 0.399095 0.698857 0.437322 0.129 Uiso 1 1 calc R U . . .
H26Q H 0.427772 0.664997 0.470429 0.129 Uiso 1 1 calc R U . . .
H26R H 0.374450 0.695078 0.466905 0.129 Uiso 1 1 calc R U . . .
O31E O 0.60589(7) 0.83399(13) 0.48857(5) 0.0587(6) Uani 1 1 d . . . . .
C32E C 0.61739(15) 0.9220(2) 0.49513(10) 0.0832(12) Uani 1 1 d . . . . .
H32I H 0.645317 0.927329 0.512415 0.100 Uiso 1 1 calc R U . . .
H32J H 0.590767 0.951977 0.501153 0.100 Uiso 1 1 calc R U . . .
C33E C 0.62733(18) 0.9576(3) 0.46504(11) 0.1084(17) Uani 1 1 d . . . . .
H33S H 0.603016 0.999405 0.455909 0.130 Uiso 1 1 calc R U . . .
H33T H 0.658354 0.985782 0.469039 0.130 Uiso 1 1 calc R U . . .
C34E C 0.6268(2) 0.8871(3) 0.44386(13) 0.133(2) Uani 1 1 d . . . . .
H34S H 0.600020 0.892516 0.425771 0.160 Uiso 1 1 calc R U . . .
H34T H 0.656199 0.886142 0.435806 0.160 Uiso 1 1 calc R U . . .
C35E C 0.62248(12) 0.8103(2) 0.46088(8) 0.0661(9) Uani 1 1 d . . . . .
H35O H 0.599967 0.771338 0.447781 0.079 Uiso 1 1 calc R U . . .
H35P H 0.653287 0.781652 0.466741 0.079 Uiso 1 1 calc R U . . .
O41E O 0.57977(6) 0.65080(12) 0.49827(5) 0.0499(5) Uani 1 1 d D . . . .
C42E C 0.62488(11) 0.6110(2) 0.50488(10) 0.0737(11) Uani 1 1 d D . . . .
H42Q H 0.641699 0.625501 0.526404 0.088 Uiso 1 1 calc R U . . .
H42R H 0.643858 0.631075 0.489917 0.088 Uiso 1 1 calc R U . . .
C43E C 0.61843(11) 0.5191(2) 0.50198(10) 0.0683(10) Uani 1 1 d D . . . .
H43E H 0.636879 0.490000 0.520643 0.082 Uiso 1 1 calc R U . . .
H43F H 0.628482 0.497916 0.483018 0.082 Uiso 1 1 calc R U . . .
C44E C 0.56638(10) 0.50474(19) 0.49945(8) 0.0577(8) Uani 1 1 d D . . . .
H44K H 0.554581 0.459727 0.484042 0.069 Uiso 1 1 calc R U . . .
H44L H 0.559559 0.488959 0.520055 0.069 Uiso 1 1 calc R U . . .
C45E C 0.54474(11) 0.5886(2) 0.48857(11) 0.0824(13) Uani 1 1 d D . . . .
H45K H 0.534297 0.589070 0.465427 0.099 Uiso 1 1 calc R U . . .
H45L H 0.517218 0.599657 0.498040 0.099 Uiso 1 1 calc R U . . .
Li1F Li 0.28522(16) 0.7525(3) 0.65148(12) 0.0495(12) Uani 1 1 d . . . . .
B1F B 0.21487(11) 0.7666(2) 0.69947(8) 0.0456(8) Uani 1 1 d . . . . .
B2F B 0.27834(14) 0.6115(2) 0.72029(8) 0.0564(10) Uani 1 1 d . . . . .
B3F B 0.19360(11) 0.7818(2) 0.65983(8) 0.0461(8) Uani 1 1 d . . . . .
O1F O 0.21954(6) 0.77499(12) 0.63641(4) 0.0436(5) Uani 1 1 d . . . . .
O2F O 0.14843(7) 0.80516(17) 0.64638(5) 0.0692(7) Uani 1 1 d . . . . .
C1F C 0.27163(10) 0.77063(19) 0.70737(6) 0.0445(7) Uani 1 1 d . . . . .
C2F C 0.30046(10) 0.6989(2) 0.71614(7) 0.0488(7) Uani 1 1 d . . . . .
C3F C 0.35049(12) 0.7105(3) 0.72279(8) 0.0667(10) Uani 1 1 d . . . . .
H3F H 0.370160 0.662599 0.728232 0.080 Uiso 1 1 calc R U . . .
C4F C 0.37093(12) 0.7882(3) 0.72158(8) 0.0744(11) Uani 1 1 d . . . . .
H4F H 0.404120 0.794183 0.726594 0.089 Uiso 1 1 calc R U . . .
C5F C 0.34286(12) 0.8565(3) 0.71309(8) 0.0704(10) Uani 1 1 d . . . . .
H5F H 0.356670 0.910528 0.712033 0.084 Uiso 1 1 calc R U . . .
C6F C 0.29467(11) 0.8486(2) 0.70599(8) 0.0579(8) Uani 1 1 d . . . . .
H6F H 0.276183 0.897625 0.699921 0.070 Uiso 1 1 calc R U . . .
C7F C 0.19342(11) 0.8440(2) 0.71773(8) 0.0576(8) Uani 1 1 d . . . . .
H7F1 H 0.205797 0.898149 0.712118 0.086 Uiso 1 1 calc R U . . .
H7F2 H 0.159089 0.844249 0.711424 0.086 Uiso 1 1 calc R U . . .
H7F3 H 0.202666 0.835583 0.740483 0.086 Uiso 1 1 calc R U . . .
C11F C 0.19522(10) 0.6766(2) 0.70818(7) 0.0486(7) Uani 1 1 d . . . . .
C12F C 0.22467(12) 0.6054(2) 0.71817(7) 0.0544(8) Uani 1 1 d . . . . .
C13F C 0.20442(16) 0.5306(2) 0.72690(8) 0.0777(12) Uani 1 1 d . . . . .
H13F H 0.223928 0.483129 0.733544 0.093 Uiso 1 1 calc R U . . .
C14F C 0.15675(18) 0.5248(3) 0.72598(9) 0.0904(14) Uani 1 1 d . . . . .
H14F H 0.143924 0.474250 0.732403 0.108 Uiso 1 1 calc R U . . .
C15F C 0.12783(15) 0.5927(3) 0.71573(9) 0.0822(13) Uani 1 1 d . . . . .
H15F H 0.095060 0.588709 0.714981 0.099 Uiso 1 1 calc R U . . .
C16F C 0.14656(12) 0.6663(2) 0.70655(8) 0.0642(9) Uani 1 1 d . . . . .
H16F H 0.126001 0.711705 0.698883 0.077 Uiso 1 1 calc R U . . .
C17F C 0.31097(15) 0.5312(2) 0.72890(9) 0.0866(12) Uani 1 1 d . . . . .
H17S H 0.320525 0.526261 0.751785 0.130 Uiso 1 1 calc R U . . .
H17T H 0.338918 0.537201 0.719834 0.130 Uiso 1 1 calc R U . . .
H17U H 0.293651 0.480360 0.720412 0.130 Uiso 1 1 calc R U . . .
C21F C 0.19100(10) 0.80501(19) 0.60647(7) 0.0477(7) Uani 1 1 d . . . . .
C22F C 0.14076(10) 0.7960(2) 0.61249(7) 0.0523(8) Uani 1 1 d . . . . .
C23F C 0.20109(12) 0.7509(2) 0.57994(7) 0.0695(10) Uani 1 1 d . . . . .
H23S H 0.182133 0.770712 0.559952 0.104 Uiso 1 1 calc R U . . .
H23T H 0.234476 0.755027 0.579339 0.104 Uiso 1 1 calc R U . . .
H23U H 0.193178 0.691965 0.583374 0.104 Uiso 1 1 calc R U . . .
C24F C 0.20571(14) 0.8953(2) 0.60226(9) 0.0807(12) Uani 1 1 d . . . . .
H24S H 0.187426 0.917792 0.582478 0.121 Uiso 1 1 calc R U . . .
H24T H 0.200002 0.929786 0.619790 0.121 Uiso 1 1 calc R U . . .
H24U H 0.239202 0.896861 0.601778 0.121 Uiso 1 1 calc R U . . .
C25F C 0.10747(13) 0.8642(3) 0.59737(10) 0.0936(14) Uani 1 1 d . . . . .
H25S H 0.102014 0.858643 0.574479 0.140 Uiso 1 1 calc R U . . .
H25T H 0.077579 0.858548 0.604186 0.140 Uiso 1 1 calc R U . . .
H25U H 0.121172 0.919689 0.603628 0.140 Uiso 1 1 calc R U . . .
C26F C 0.11985(13) 0.7102(3) 0.60430(9) 0.0865(12) Uani 1 1 d . . . . .
H26S H 0.114252 0.702102 0.581503 0.130 Uiso 1 1 calc R U . . .
H26T H 0.141594 0.666806 0.614746 0.130 Uiso 1 1 calc R U . . .
H26U H 0.090043 0.705746 0.611287 0.130 Uiso 1 1 calc R U . . .
O31F O 0.32719(8) 0.81794(15) 0.63174(5) 0.0661(6) Uani 1 1 d D . . . .
C32F C 0.3494(8) 0.8986(9) 0.6382(3) 0.049(5) Uani 0.32(3) 1 d D U P F 1
H32K H 0.377346 0.894118 0.655467 0.059 Uiso 0.32(3) 1 calc R U P F 1
H32L H 0.327321 0.939896 0.644304 0.059 Uiso 0.32(3) 1 calc R U P F 1
C33F C 0.3634(9) 0.9260(13) 0.6081(4) 0.081(6) Uani 0.32(3) 1 d D U P F 1
H33K H 0.353225 0.984792 0.602652 0.097 Uiso 0.32(3) 1 calc R U P F 1
H33L H 0.397878 0.922526 0.610200 0.097 Uiso 0.32(3) 1 calc R U P F 1
C32" C 0.3360(7) 0.9085(6) 0.6368(2) 0.104(5) Uani 0.68(3) 1 d D U P F 2
H32M H 0.363797 0.918140 0.653895 0.125 Uiso 0.68(3) 1 calc R U P F 2
H32N H 0.308535 0.936816 0.642359 0.125 Uiso 0.68(3) 1 calc R U P F 2
C33" C 0.3448(6) 0.9418(6) 0.60579(19) 0.096(3) Uani 0.68(3) 1 d D U P F 2
H33M H 0.376830 0.965498 0.608555 0.115 Uiso 0.68(3) 1 calc R U P F 2
H33N H 0.321813 0.986587 0.597411 0.115 Uiso 0.68(3) 1 calc R U P F 2
C34F C 0.33894(16) 0.8658(3) 0.58348(10) 0.0981(15) Uani 1 1 d D . . . .
H34O H 0.305967 0.882320 0.574896 0.118 Uiso 0.32(3) 1 calc R U P F 1
H34P H 0.355889 0.858384 0.566166 0.118 Uiso 0.32(3) 1 calc R U P F 1
H34Q H 0.308030 0.867539 0.568791 0.118 Uiso 0.68(3) 1 calc R U P F 2
H34R H 0.363945 0.865269 0.571158 0.118 Uiso 0.68(3) 1 calc R U P F 2
C35F C 0.34250(12) 0.7914(3) 0.60387(8) 0.0775(11) Uani 1 1 d D . . . .
H35I H 0.322262 0.745302 0.593259 0.093 Uiso 1 1 calc R U . . .
H35J H 0.375325 0.770891 0.609234 0.093 Uiso 1 1 calc R U . . .
O41F O 0.29893(6) 0.63850(13) 0.64076(5) 0.0531(5) Uani 1 1 d . . . . .
C42F C 0.34426(11) 0.5975(2) 0.64706(10) 0.0755(11) Uani 1 1 d . . . . .
H42S H 0.361704 0.611937 0.668445 0.091 Uiso 1 1 calc R U . . .
H42T H 0.362954 0.616453 0.631759 0.091 Uiso 1 1 calc R U . . .
C43F C 0.33625(11) 0.5056(2) 0.64434(10) 0.0726(10) Uani 1 1 d . . . . .
H43G H 0.354131 0.476173 0.663124 0.087 Uiso 1 1 calc R U . . .
H43H H 0.346225 0.483225 0.625518 0.087 Uiso 1 1 calc R U . . .
C44F C 0.28415(11) 0.4932(2) 0.64160(9) 0.0629(9) Uani 1 1 d . . . . .
H44M H 0.272042 0.447178 0.626701 0.075 Uiso 1 1 calc R U . . .
H44N H 0.276664 0.480288 0.662269 0.075 Uiso 1 1 calc R U . . .
C45F C 0.26432(11) 0.5775(2) 0.62940(10) 0.0772(12) Uani 1 1 d . . . . .
H45M H 0.256834 0.577487 0.606147 0.093 Uiso 1 1 calc R U . . .
H45N H 0.235216 0.589700 0.636968 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.927(5) . ?
Li1 O41 1.934(5) . ?
Li1 O31 1.956(5) . ?
Li1 C1 2.620(6) . ?
B1 C1 1.609(4) . ?
B1 C11 1.611(4) . ?
B1 C7 1.648(4) . ?
B1 B3 1.718(4) . ?
B2 C12 1.546(5) . ?
B2 C2 1.557(5) . ?
B2 C17 1.579(5) . ?
B3 O2 1.379(4) . ?
B3 O1 1.403(4) . ?
O1 C21 1.467(3) . ?
O2 C22 1.457(3) . ?
C1 C2 1.418(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.421(5) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.418(4) . ?
C11 C12 1.424(4) . ?
C12 C13 1.424(5) . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C23 1.512(4) . ?
C21 C24 1.538(4) . ?
C21 C22 1.538(4) . ?
C22 C25 1.516(4) . ?
C22 C26 1.520(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O31 C32 1.434(4) . ?
O31 C35 1.437(4) . ?
C32 C33 1.533(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.492(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.495(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O41 C42 1.429(9) . ?
O41 C45 1.436(3) . ?
O41 C42' 1.486(11) . ?
C42 C43 1.528(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42' C43 1.399(12) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43 C44 1.501(4) . ?
C43 H43I 0.9900 . ?
C43 H43J 0.9900 . ?
C43 H43K 0.9900 . ?
C43 H43L 0.9900 . ?
C44 C45 1.498(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Li1A O41A 1.911(5) . ?
Li1A O1A 1.921(5) . ?
Li1A O31A 1.929(5) . ?
Li1A C6A 2.450(6) . ?
Li1A C1A 2.702(6) . ?
Li1A B3A 2.825(6) . ?
B1A C11A 1.604(4) . ?
B1A C1A 1.616(4) . ?
B1A C7A 1.664(4) . ?
B1A B3A 1.721(4) . ?
B2A C12A 1.555(5) . ?
B2A C2A 1.557(5) . ?
B2A C17A 1.570(5) . ?
B3A O2A 1.380(4) . ?
B3A O1A 1.406(4) . ?
O1A C21A 1.470(3) . ?
O2A C22A 1.460(3) . ?
C1A C6A 1.412(4) . ?
C1A C2A 1.425(4) . ?
C2A C3A 1.400(4) . ?
C3A C4A 1.374(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C11A C16A 1.408(4) . ?
C11A C12A 1.424(4) . ?
C12A C13A 1.435(4) . ?
C13A C14A 1.374(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.363(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C21A C24A 1.514(4) . ?
C21A C23A 1.522(4) . ?
C21A C22A 1.552(4) . ?
C22A C26A 1.501(4) . ?
C22A C25A 1.517(4) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
O31A C35A 1.420(4) . ?
O31A C32A 1.458(4) . ?
C32A C33A 1.409(6) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.443(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.491(5) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
O41A C42A 1.424(4) . ?
O41A C45A 1.444(3) . ?
C42A C43A 1.509(5) . ?
C42A H42E 0.9900 . ?
C42A H42F 0.9900 . ?
C43A C44A 1.515(4) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.516(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
Li1B O1B 1.922(5) . ?
Li1B O41B 1.923(6) . ?
Li1B O31B 1.948(6) . ?
Li1B C6B 2.558(6) . ?
Li1B C1B 2.685(6) . ?
Li1B B3B 2.832(6) . ?
B1B C11B 1.612(4) . ?
B1B C1B 1.613(4) . ?
B1B C7B 1.664(4) . ?
B1B B3B 1.717(4) . ?
B2B C12B 1.550(4) . ?
B2B C2B 1.558(5) . ?
B2B C17B 1.578(5) . ?
B3B O2B 1.380(4) . ?
B3B O1B 1.404(4) . ?
O1B C21B 1.469(3) . ?
O2B C22B 1.450(3) . ?
C1B C2B 1.416(4) . ?
C1B C6B 1.420(4) . ?
C2B C3B 1.417(4) . ?
C3B C4B 1.385(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.369(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.377(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C11B C16B 1.410(4) . ?
C11B C12B 1.421(4) . ?
C12B C13B 1.417(4) . ?
C13B C14B 1.375(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.389(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C21B C23B 1.516(4) . ?
C21B C24B 1.521(4) . ?
C21B C22B 1.549(4) . ?
C22B C25B 1.511(4) . ?
C22B C26B 1.529(4) . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
O31B C32B 1.424(4) . ?
O31B C35B 1.464(4) . ?
C32B C33B 1.402(11) . ?
C32B C33' 1.511(9) . ?
C32B H32O 0.9900 . ?
C32B H32P 0.9900 . ?
C32B H32Q 0.9900 . ?
C32B H32R 0.9900 . ?
C33B C34B 1.668(15) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C33' C34B 1.432(9) . ?
C33' H33G 0.9900 . ?
C33' H33H 0.9900 . ?
C34B C35B 1.448(5) . ?
C34B H34K 0.9900 . ?
C34B H34L 0.9900 . ?
C34B H34M 0.9900 . ?
C34B H34N 0.9900 . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
O41B C42B 1.435(8) . ?
O41B C45B 1.439(4) . ?
O41B C42" 1.451(18) . ?
C42B C43B 1.503(9) . ?
C42B H42G 0.9900 . ?
C42B H42H 0.9900 . ?
C42" C43B 1.506(19) . ?
C42" H42I 0.9900 . ?
C42" H42J 0.9900 . ?
C43B C44B 1.504(5) . ?
C43B H43M 0.9900 . ?
C43B H43N 0.9900 . ?
C43B H43O 0.9900 . ?
C43B H43P 0.9900 . ?
C44B C45B 1.496(4) . ?
C44B H44E 0.9900 . ?
C44B H44F 0.9900 . ?
C45B H45E 0.9900 . ?
C45B H45F 0.9900 . ?
Li1C O41C 1.913(5) . ?
Li1C O1C 1.918(5) . ?
Li1C O31C 1.941(5) . ?
Li1C C6C 2.598(6) . ?
Li1C C1C 2.621(6) . ?
Li1C B3C 2.831(6) . ?
B1C C1C 1.616(4) . ?
B1C C11C 1.617(4) . ?
B1C C7C 1.650(4) . ?
B1C B3C 1.716(5) . ?
B2C C2C 1.541(5) . ?
B2C C12C 1.562(5) . ?
B2C C17C 1.581(5) . ?
B3C O2C 1.380(4) . ?
B3C O1C 1.393(4) . ?
O1C C21C 1.470(3) . ?
O2C C22C 1.437(4) . ?
C1C C6C 1.419(4) . ?
C1C C2C 1.420(4) . ?
C2C C3C 1.418(4) . ?
C3C C4C 1.369(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.374(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C11C C16C 1.405(4) . ?
C11C C12C 1.422(4) . ?
C12C C13C 1.418(4) . ?
C13C C14C 1.371(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.372(5) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.385(4) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C H17J 0.9800 . ?
C17C H17K 0.9800 . ?
C17C H17L 0.9800 . ?
C21C C23C 1.510(4) . ?
C21C C24C 1.523(4) . ?
C21C C22C 1.542(4) . ?
C22C C25C 1.496(5) . ?
C22C C26C 1.526(5) . ?
C23C H23J 0.9800 . ?
C23C H23K 0.9800 . ?
C23C H23L 0.9800 . ?
C24C H24J 0.9800 . ?
C24C H24K 0.9800 . ?
C24C H24L 0.9800 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25L 0.9800 . ?
C26C H26J 0.9800 . ?
C26C H26K 0.9800 . ?
C26C H26L 0.9800 . ?
O31C C35C 1.433(4) . ?
O31C C32C 1.444(4) . ?
C32C C33C 1.521(5) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C C34C 1.459(6) . ?
C33C H33I 0.9900 . ?
C33C H33J 0.9900 . ?
C34C C35C 1.492(5) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C H35G 0.9900 . ?
C35C H35H 0.9900 . ?
O41C C45C 1.417(4) . ?
O41C C42C 1.423(4) . ?
C42C C43C 1.405(5) . ?
C42C H42K 0.9900 . ?
C42C H42L 0.9900 . ?
C43C C44C 1.506(4) . ?
C43C H43C 0.9900 . ?
C43C H43D 0.9900 . ?
C44C C45C 1.496(5) . ?
C44C H44G 0.9900 . ?
C44C H44H 0.9900 . ?
C45C H45G 0.9900 . ?
C45C H45H 0.9900 . ?
Li1D O41D 1.927(5) . ?
Li1D O1D 1.928(5) . ?
Li1D O31D 1.946(5) . ?
Li1D C1D 2.667(6) . ?
Li1D C2D 2.684(6) . ?
B1D C1D 1.613(4) . ?
B1D C11D 1.615(4) . ?
B1D C7D 1.648(4) . ?
B1D B3D 1.720(4) . ?
B2D C12D 1.549(5) . ?
B2D C2D 1.559(5) . ?
B2D C17D 1.580(5) . ?
B3D O2D 1.377(4) . ?
B3D O1D 1.402(4) . ?
O1D C21D 1.469(3) . ?
O2D C22D 1.454(3) . ?
C1D C6D 1.416(4) . ?
C1D C2D 1.417(4) . ?
C2D C3D 1.420(4) . ?
C3D C4D 1.386(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.364(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.374(4) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C11D C16D 1.416(4) . ?
C11D C12D 1.423(4) . ?
C12D C13D 1.424(4) . ?
C13D C14D 1.374(5) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.377(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.387(5) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D H17M 0.9800 . ?
C17D H17N 0.9800 . ?
C17D H17O 0.9800 . ?
C21D C23D 1.513(4) . ?
C21D C24D 1.532(4) . ?
C21D C22D 1.543(4) . ?
C22D C25D 1.511(4) . ?
C22D C26D 1.520(4) . ?
C23D H23M 0.9800 . ?
C23D H23N 0.9800 . ?
C23D H23O 0.9800 . ?
C24D H24M 0.9800 . ?
C24D H24N 0.9800 . ?
C24D H24O 0.9800 . ?
C25D H25M 0.9800 . ?
C25D H25N 0.9800 . ?
C25D H25O 0.9800 . ?
C26D H26M 0.9800 . ?
C26D H26N 0.9800 . ?
C26D H26O 0.9800 . ?
O31D C32D 1.437(4) . ?
O31D C35D 1.439(4) . ?
C32D C33D 1.492(5) . ?
C32D H32G 0.9900 . ?
C32D H32H 0.9900 . ?
C33D C34' 1.450(10) . ?
C33D C34D 1.537(19) . ?
C33D H33O 0.9900 . ?
C33D H33P 0.9900 . ?
C33D H33Q 0.9900 . ?
C33D H33R 0.9900 . ?
C34D C35D 1.554(19) . ?
C34D H34G 0.9900 . ?
C34D H34H 0.9900 . ?
C34' C35D 1.526(10) . ?
C34' H34I 0.9900 . ?
C34' H34J 0.9900 . ?
C35D H35K 0.9900 . ?
C35D H35L 0.9900 . ?
C35D H35M 0.9900 . ?
C35D H35N 0.9900 . ?
O41D C45D 1.436(3) . ?
O41D C42D 1.451(8) . ?
O41D C42Y 1.465(12) . ?
C42D C43D 1.542(12) . ?
C42D H42M 0.9900 . ?
C42D H42N 0.9900 . ?
C42Y C43D 1.451(14) . ?
C42Y H42O 0.9900 . ?
C42Y H42P 0.9900 . ?
C43D C44D 1.516(4) . ?
C43D H43Q 0.9900 . ?
C43D H43R 0.9900 . ?
C43D H43S 0.9900 . ?
C43D H43T 0.9900 . ?
C44D C45D 1.497(4) . ?
C44D H44I 0.9900 . ?
C44D H44J 0.9900 . ?
C45D H45I 0.9900 . ?
C45D H45J 0.9900 . ?
Li1E O1E 1.909(5) . ?
Li1E O41E 1.920(5) . ?
Li1E O31E 1.934(5) . ?
Li1E C1E 2.584(6) . ?
Li1E C6E 2.716(6) . ?
Li1E B3E 2.794(6) . ?
B1E C11E 1.607(5) . ?
B1E C1E 1.613(4) . ?
B1E C7E 1.656(4) . ?
B1E B3E 1.718(5) . ?
B2E C12E 1.540(5) . ?
B2E C2E 1.554(5) . ?
B2E C17E 1.583(5) . ?
B3E O2E 1.374(4) . ?
B3E O1E 1.395(4) . ?
O1E C21E 1.474(3) . ?
O2E C22E 1.445(4) . ?
C1E C6E 1.417(4) . ?
C1E C2E 1.417(4) . ?
C2E C3E 1.422(4) . ?
C3E C4E 1.369(5) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.375(5) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.380(4) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C11E C16E 1.413(4) . ?
C11E C12E 1.430(4) . ?
C12E C13E 1.423(5) . ?
C13E C14E 1.378(6) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.379(6) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.365(5) . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
C17E H17P 0.9800 . ?
C17E H17Q 0.9800 . ?
C17E H17R 0.9800 . ?
C21E C23E 1.513(4) . ?
C21E C24E 1.521(4) . ?
C21E C22E 1.536(4) . ?
C22E C26E 1.515(5) . ?
C22E C25E 1.517(4) . ?
C23E H23P 0.9800 . ?
C23E H23Q 0.9800 . ?
C23E H23R 0.9800 . ?
C24E H24P 0.9800 . ?
C24E H24Q 0.9800 . ?
C24E H24R 0.9800 . ?
C25E H25P 0.9800 . ?
C25E H25Q 0.9800 . ?
C25E H25R 0.9800 . ?
C26E H26P 0.9800 . ?
C26E H26Q 0.9800 . ?
C26E H26R 0.9800 . ?
O31E C35E 1.439(4) . ?
O31E C32E 1.447(4) . ?
C32E C33E 1.508(5) . ?
C32E H32I 0.9900 . ?
C32E H32J 0.9900 . ?
C33E C34E 1.445(6) . ?
C33E H33S 0.9900 . ?
C33E H33T 0.9900 . ?
C34E C35E 1.443(5) . ?
C34E H34S 0.9900 . ?
C34E H34T 0.9900 . ?
C35E H35O 0.9900 . ?
C35E H35P 0.9900 . ?
O41E C45E 1.417(3) . ?
O41E C42E 1.431(3) . ?
C42E C43E 1.468(4) . ?
C42E H42Q 0.9900 . ?
C42E H42R 0.9900 . ?
C43E C44E 1.514(4) . ?
C43E H43E 0.9900 . ?
C43E H43F 0.9900 . ?
C44E C45E 1.503(4) . ?
C44E H44K 0.9900 . ?
C44E H44L 0.9900 . ?
C45E H45K 0.9900 . ?
C45E H45L 0.9900 . ?
Li1F O1F 1.921(5) . ?
Li1F O41F 1.927(5) . ?
Li1F O31F 1.934(5) . ?
Li1F C1F 2.561(6) . ?
Li1F C6F 2.784(6) . ?
Li1F B3F 2.804(6) . ?
B1F C11F 1.610(5) . ?
B1F C1F 1.617(4) . ?
B1F C7F 1.652(4) . ?
B1F B3F 1.725(5) . ?
B2F C12F 1.549(5) . ?
B2F C2F 1.552(5) . ?
B2F C17F 1.586(5) . ?
B3F O2F 1.374(4) . ?
B3F O1F 1.393(4) . ?
O1F C21F 1.471(3) . ?
O2F C22F 1.452(4) . ?
C1F C6F 1.412(4) . ?
C1F C2F 1.417(4) . ?
C2F C3F 1.437(4) . ?
C3F C4F 1.373(5) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.360(5) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.378(4) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C11F C16F 1.413(4) . ?
C11F C12F 1.428(4) . ?
C12F C13F 1.410(5) . ?
C13F C14F 1.383(5) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.380(6) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.381(5) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C17F H17S 0.9800 . ?
C17F H17T 0.9800 . ?
C17F H17U 0.9800 . ?
C21F C23F 1.515(4) . ?
C21F C24F 1.515(4) . ?
C21F C22F 1.545(4) . ?
C22F C26F 1.500(5) . ?
C22F C25F 1.508(5) . ?
C23F H23S 0.9800 . ?
C23F H23T 0.9800 . ?
C23F H23U 0.9800 . ?
C24F H24S 0.9800 . ?
C24F H24T 0.9800 . ?
C24F H24U 0.9800 . ?
C25F H25S 0.9800 . ?
C25F H25T 0.9800 . ?
C25F H25U 0.9800 . ?
C26F H26S 0.9800 . ?
C26F H26T 0.9800 . ?
C26F H26U 0.9800 . ?
O31F C32F 1.433(12) . ?
O31F C35F 1.440(4) . ?
O31F C32" 1.466(8) . ?
C32F C33F 1.516(13) . ?
C32F H32K 0.9900 . ?
C32F H32L 0.9900 . ?
C33F C34F 1.498(13) . ?
C33F H33K 0.9900 . ?
C33F H33L 0.9900 . ?
C32" C33" 1.519(9) . ?
C32" H32M 0.9900 . ?
C32" H32N 0.9900 . ?
C33" C34F 1.533(9) . ?
C33" H33M 0.9900 . ?
C33" H33N 0.9900 . ?
C34F C35F 1.466(5) . ?
C34F H34O 0.9900 . ?
C34F H34P 0.9900 . ?
C34F H34Q 0.9900 . ?
C34F H34R 0.9900 . ?
C35F H35I 0.9900 . ?
C35F H35J 0.9900 . ?
O41F C45F 1.410(4) . ?
O41F C42F 1.445(4) . ?
C42F C43F 1.475(5) . ?
C42F H42S 0.9900 . ?
C42F H42T 0.9900 . ?
C43F C44F 1.509(4) . ?
C43F H43G 0.9900 . ?
C43F H43H 0.9900 . ?
C44F C45F 1.506(4) . ?
C44F H44M 0.9900 . ?
C44F H44N 0.9900 . ?
C45F H45M 0.9900 . ?
C45F H45N 0.9900 . ?

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 Li1 O41 109.1(2) . . ?
O1 Li1 O31 113.7(3) . . ?
O41 Li1 O31 104.4(2) . . ?
O1 Li1 C1 84.82(19) . . ?
O41 Li1 C1 117.8(2) . . ?
O31 Li1 C1 125.2(2) . . ?
C1 B1 C11 112.6(2) . . ?
C1 B1 C7 111.1(3) . . ?
C11 B1 C7 110.5(2) . . ?
C1 B1 B3 109.1(2) . . ?
C11 B1 B3 106.1(2) . . ?
C7 B1 B3 107.2(2) . . ?
C12 B2 C2 119.6(3) . . ?
C12 B2 C17 120.3(4) . . ?
C2 B2 C17 120.0(4) . . ?
O2 B3 O1 108.9(3) . . ?
O2 B3 B1 125.7(3) . . ?
O1 B3 B1 125.4(3) . . ?
B3 O1 C21 108.7(2) . . ?
B3 O1 Li1 117.1(2) . . ?
C21 O1 Li1 133.2(2) . . ?
B3 O2 C22 109.2(2) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 B1 123.3(3) . . ?
C6 C1 B1 120.1(3) . . ?
C2 C1 Li1 82.1(2) . . ?
C6 C1 Li1 86.9(2) . . ?
B1 C1 Li1 99.5(2) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 B2 119.9(3) . . ?
C3 C2 B2 121.8(3) . . ?
C4 C3 C2 123.5(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 117.1(3) . . ?
C16 C11 B1 119.6(3) . . ?
C12 C11 B1 123.3(3) . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 B2 120.0(3) . . ?
C13 C12 B2 121.6(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 122.2(4) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C21 C23 109.3(2) . . ?
O1 C21 C24 106.8(2) . . ?
C23 C21 C24 110.1(3) . . ?
O1 C21 C22 101.5(2) . . ?
C23 C21 C22 115.5(3) . . ?
C24 C21 C22 112.9(3) . . ?
O2 C22 C25 108.4(2) . . ?
O2 C22 C26 107.5(2) . . ?
C25 C22 C26 111.3(3) . . ?
O2 C22 C21 102.2(2) . . ?
C25 C22 C21 114.4(3) . . ?
C26 C22 C21 112.3(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 O31 C35 106.8(2) . . ?
C32 O31 Li1 126.7(3) . . ?
C35 O31 Li1 125.6(2) . . ?
O31 C32 C33 105.7(3) . . ?
O31 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
O31 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 106.1(3) . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 C35 103.2(3) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
O31 C35 C34 105.8(3) . . ?
O31 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O31 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C42 O41 C45 104.3(4) . . ?
C45 O41 C42' 109.1(5) . . ?
C42 O41 Li1 130.3(4) . . ?
C45 O41 Li1 125.2(2) . . ?
C42' O41 Li1 121.0(6) . . ?
O41 C42 C43 103.7(6) . . ?
O41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
O41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42' O41 107.4(8) . . ?
C43 C42' H42C 110.2 . . ?
O41 C42' H42C 110.2 . . ?
C43 C42' H42D 110.2 . . ?
O41 C42' H42D 110.2 . . ?
H42C C42' H42D 108.5 . . ?
C42' C43 C44 109.3(5) . . ?
C44 C43 C42 103.1(4) . . ?
C44 C43 H43I 111.1 . . ?
C42 C43 H43I 111.1 . . ?
C44 C43 H43J 111.1 . . ?
C42 C43 H43J 111.1 . . ?
H43I C43 H43J 109.1 . . ?
C42' C43 H43K 109.8 . . ?
C44 C43 H43K 109.8 . . ?
C42' C43 H43L 109.8 . . ?
C44 C43 H43L 109.8 . . ?
H43K C43 H43L 108.3 . . ?
C45 C44 C43 105.0(3) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O41 C45 C44 107.1(2) . . ?
O41 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O41 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.5 . . ?
O41A Li1A O1A 112.9(3) . . ?
O41A Li1A O31A 109.6(3) . . ?
O1A Li1A O31A 111.8(3) . . ?
O41A Li1A C6A 120.8(3) . . ?
O1A Li1A C6A 96.8(2) . . ?
O31A Li1A C6A 104.2(2) . . ?
O41A Li1A C1A 100.1(2) . . ?
O1A Li1A C1A 84.54(18) . . ?
O31A Li1A C1A 135.5(2) . . ?
C6A Li1A C1A 31.32(10) . . ?
O41A Li1A B3A 105.1(2) . . ?
O1A Li1A B3A 26.74(11) . . ?
O31A Li1A B3A 135.9(3) . . ?
C6A Li1A B3A 79.45(16) . . ?
C1A Li1A B3A 59.75(13) . . ?
C11A B1A C1A 113.1(2) . . ?
C11A B1A C7A 110.6(2) . . ?
C1A B1A C7A 110.4(2) . . ?
C11A B1A B3A 109.7(2) . . ?
C1A B1A B3A 111.2(2) . . ?
C7A B1A B3A 101.1(2) . . ?
C12A B2A C2A 118.6(3) . . ?
C12A B2A C17A 120.3(3) . . ?
C2A B2A C17A 121.1(3) . . ?
O2A B3A O1A 109.5(2) . . ?
O2A B3A B1A 125.4(3) . . ?
O1A B3A B1A 124.5(2) . . ?
O2A B3A Li1A 142.6(2) . . ?
O1A B3A Li1A 37.94(16) . . ?
B1A B3A Li1A 91.00(19) . . ?
B3A O1A C21A 109.8(2) . . ?
B3A O1A Li1A 115.3(2) . . ?
C21A O1A Li1A 128.9(2) . . ?
B3A O2A C22A 109.5(2) . . ?
C6A C1A C2A 116.2(3) . . ?
C6A C1A B1A 121.5(3) . . ?
C2A C1A B1A 122.2(2) . . ?
C6A C1A Li1A 64.43(19) . . ?
C2A C1A Li1A 105.6(2) . . ?
B1A C1A Li1A 97.88(19) . . ?
C3A C2A C1A 119.2(3) . . ?
C3A C2A B2A 119.8(3) . . ?
C1A C2A B2A 120.9(3) . . ?
C4A C3A C2A 123.3(3) . . ?
C4A C3A H3A 118.3 . . ?
C2A C3A H3A 118.3 . . ?
C3A C4A C5A 118.2(3) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A H4A 120.9 . . ?
C4A C5A C6A 120.1(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C1A 122.9(3) . . ?
C5A C6A Li1A 97.4(2) . . ?
C1A C6A Li1A 84.2(2) . . ?
C5A C6A H6A 118.5 . . ?
C1A C6A H6A 118.5 . . ?
Li1A C6A H6A 88.3 . . ?
B1A C7A H7A1 109.5 . . ?
B1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
B1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C16A C11A C12A 117.1(3) . . ?
C16A C11A B1A 119.8(3) . . ?
C12A C11A B1A 123.0(2) . . ?
C11A C12A C13A 118.2(3) . . ?
C11A C12A B2A 120.6(3) . . ?
C13A C12A B2A 121.2(3) . . ?
C14A C13A C12A 121.7(3) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C15A C14A C13A 119.9(3) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.3(3) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 122.8(3) . . ?
C15A C16A H16A 118.6 . . ?
C11A C16A H16A 118.6 . . ?
B2A C17A H17D 109.5 . . ?
B2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
B2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O1A C21A C24A 108.2(2) . . ?
O1A C21A C23A 107.4(2) . . ?
C24A C21A C23A 110.8(3) . . ?
O1A C21A C22A 102.6(2) . . ?
C24A C21A C22A 114.5(3) . . ?
C23A C21A C22A 112.8(3) . . ?
O2A C22A C26A 108.5(3) . . ?
O2A C22A C25A 104.8(3) . . ?
C26A C22A C25A 110.2(3) . . ?
O2A C22A C21A 103.4(2) . . ?
C26A C22A C21A 115.8(3) . . ?
C25A C22A C21A 113.2(3) . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22A C26A H26D 109.5 . . ?
C22A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C22A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C35A O31A C32A 108.5(3) . . ?
C35A O31A Li1A 131.0(3) . . ?
C32A O31A Li1A 120.5(3) . . ?
C33A C32A O31A 108.2(4) . . ?
C33A C32A H32C 110.1 . . ?
O31A C32A H32C 110.1 . . ?
C33A C32A H32D 110.1 . . ?
O31A C32A H32D 110.1 . . ?
H32C C32A H32D 108.4 . . ?
C32A C33A C34A 108.4(4) . . ?
C32A C33A H33C 110.0 . . ?
C34A C33A H33C 110.0 . . ?
C32A C33A H33D 110.0 . . ?
C34A C33A H33D 110.0 . . ?
H33C C33A H33D 108.4 . . ?
C33A C34A C35A 106.4(4) . . ?
C33A C34A H34C 110.5 . . ?
C35A C34A H34C 110.5 . . ?
C33A C34A H34D 110.5 . . ?
C35A C34A H34D 110.5 . . ?
H34C C34A H34D 108.6 . . ?
O31A C35A C34A 106.0(4) . . ?
O31A C35A H35C 110.5 . . ?
C34A C35A H35C 110.5 . . ?
O31A C35A H35D 110.5 . . ?
C34A C35A H35D 110.5 . . ?
H35C C35A H35D 108.7 . . ?
C42A O41A C45A 106.5(2) . . ?
C42A O41A Li1A 130.0(2) . . ?
C45A O41A Li1A 123.3(2) . . ?
O41A C42A C43A 105.4(3) . . ?
O41A C42A H42E 110.7 . . ?
C43A C42A H42E 110.7 . . ?
O41A C42A H42F 110.7 . . ?
C43A C42A H42F 110.7 . . ?
H42E C42A H42F 108.8 . . ?
C42A C43A C44A 104.1(3) . . ?
C42A C43A H43A 110.9 . . ?
C44A C43A H43A 110.9 . . ?
C42A C43A H43B 110.9 . . ?
C44A C43A H43B 110.9 . . ?
H43A C43A H43B 109.0 . . ?
C43A C44A C45A 105.2(3) . . ?
C43A C44A H44C 110.7 . . ?
C45A C44A H44C 110.7 . . ?
C43A C44A H44D 110.7 . . ?
C45A C44A H44D 110.7 . . ?
H44C C44A H44D 108.8 . . ?
O41A C45A C44A 106.4(2) . . ?
O41A C45A H45C 110.5 . . ?
C44A C45A H45C 110.5 . . ?
O41A C45A H45D 110.5 . . ?
C44A C45A H45D 110.5 . . ?
H45C C45A H45D 108.6 . . ?
O1B Li1B O41B 112.6(3) . . ?
O1B Li1B O31B 112.1(3) . . ?
O41B Li1B O31B 109.8(3) . . ?
O1B Li1B C6B 91.3(2) . . ?
O41B Li1B C6B 125.2(3) . . ?
O31B Li1B C6B 104.6(2) . . ?
O1B Li1B C1B 83.22(19) . . ?
O41B Li1B C1B 100.9(2) . . ?
O31B Li1B C1B 135.5(3) . . ?
C6B Li1B C1B 31.32(11) . . ?
O1B Li1B B3B 26.52(11) . . ?
O41B Li1B B3B 103.4(2) . . ?
O31B Li1B B3B 136.8(3) . . ?
C6B Li1B B3B 76.34(16) . . ?
C1B Li1B B3B 59.44(14) . . ?
C11B B1B C1B 112.5(2) . . ?
C11B B1B C7B 109.9(2) . . ?
C1B B1B C7B 111.3(2) . . ?
C11B B1B B3B 111.8(2) . . ?
C1B B1B B3B 110.6(2) . . ?
C7B B1B B3B 100.2(2) . . ?
C12B B2B C2B 118.9(3) . . ?
C12B B2B C17B 120.5(3) . . ?
C2B B2B C17B 120.6(3) . . ?
O2B B3B O1B 109.2(2) . . ?
O2B B3B B1B 125.9(3) . . ?
O1B B3B B1B 124.2(2) . . ?
O2B B3B Li1B 142.3(2) . . ?
O1B B3B Li1B 37.67(16) . . ?
B1B B3B Li1B 91.0(2) . . ?
B3B O1B C21B 109.6(2) . . ?
B3B O1B Li1B 115.8(2) . . ?
C21B O1B Li1B 128.7(2) . . ?
B3B O2B C22B 109.4(2) . . ?
C2B C1B C6B 116.7(3) . . ?
C2B C1B B1B 123.2(2) . . ?
C6B C1B B1B 120.1(3) . . ?
C2B C1B Li1B 99.5(2) . . ?
C6B C1B Li1B 69.4(2) . . ?
B1B C1B Li1B 98.8(2) . . ?
C1B C2B C3B 118.9(3) . . ?
C1B C2B B2B 120.2(3) . . ?
C3B C2B B2B 120.7(3) . . ?
C4B C3B C2B 122.2(4) . . ?
C4B C3B H3B 118.9 . . ?
C2B C3B H3B 118.9 . . ?
C5B C4B C3B 118.8(3) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C4B C5B C6B 120.7(3) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C5B C6B C1B 122.6(3) . . ?
C5B C6B Li1B 97.2(3) . . ?
C1B C6B Li1B 79.3(2) . . ?
C5B C6B H6B 118.7 . . ?
C1B C6B H6B 118.7 . . ?
Li1B C6B H6B 93.6 . . ?
B1B C7B H7B1 109.5 . . ?
B1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
B1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C16B C11B C12B 116.9(3) . . ?
C16B C11B B1B 120.4(3) . . ?
C12B C11B B1B 122.7(2) . . ?
C13B C12B C11B 119.3(3) . . ?
C13B C12B B2B 119.9(3) . . ?
C11B C12B B2B 120.8(3) . . ?
C14B C13B C12B 122.2(3) . . ?
C14B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C13B C14B C15B 118.7(3) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B H14B 120.6 . . ?
C14B C15B C16B 120.8(3) . . ?
C14B C15B H15B 119.6 . . ?
C16B C15B H15B 119.6 . . ?
C15B C16B C11B 122.1(3) . . ?
C15B C16B H16B 118.9 . . ?
C11B C16B H16B 118.9 . . ?
B2B C17B H17G 109.5 . . ?
B2B C17B H17H 109.5 . . ?
H17G C17B H17H 109.5 . . ?
B2B C17B H17I 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
O1B C21B C23B 107.9(2) . . ?
O1B C21B C24B 107.8(2) . . ?
C23B C21B C24B 109.9(3) . . ?
O1B C21B C22B 102.3(2) . . ?
C23B C21B C22B 113.9(2) . . ?
C24B C21B C22B 114.5(3) . . ?
O2B C22B C25B 109.3(2) . . ?
O2B C22B C26B 105.3(2) . . ?
C25B C22B C26B 109.9(3) . . ?
O2B C22B C21B 103.3(2) . . ?
C25B C22B C21B 114.9(3) . . ?
C26B C22B C21B 113.4(3) . . ?
C21B C23B H23G 109.5 . . ?
C21B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C21B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C21B C24B H24G 109.5 . . ?
C21B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C21B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C22B C25B H25G 109.5 . . ?
C22B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C22B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C22B C26B H26G 109.5 . . ?
C22B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C22B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C32B O31B C35B 107.3(3) . . ?
C32B O31B Li1B 128.7(3) . . ?
C35B O31B Li1B 123.3(3) . . ?
C33B C32B O31B 108.1(5) . . ?
O31B C32B C33' 99.7(5) . . ?
C33B C32B H32O 110.1 . . ?
O31B C32B H32O 110.1 . . ?
C33B C32B H32P 110.1 . . ?
O31B C32B H32P 110.1 . . ?
H32O C32B H32P 108.4 . . ?
O31B C32B H32Q 111.8 . . ?
C33' C32B H32Q 111.8 . . ?
O31B C32B H32R 111.8 . . ?
C33' C32B H32R 111.8 . . ?
H32Q C32B H32R 109.5 . . ?
C32B C33B C34B 100.4(8) . . ?
C32B C33B H33E 111.7 . . ?
C34B C33B H33E 111.7 . . ?
C32B C33B H33F 111.7 . . ?
C34B C33B H33F 111.7 . . ?
H33E C33B H33F 109.5 . . ?
C34B C33' C32B 106.9(6) . . ?
C34B C33' H33G 110.3 . . ?
C32B C33' H33G 110.3 . . ?
C34B C33' H33H 110.3 . . ?
C32B C33' H33H 110.3 . . ?
H33G C33' H33H 108.6 . . ?
C33' C34B C35B 105.9(5) . . ?
C35B C34B C33B 95.1(5) . . ?
C35B C34B H34K 112.7 . . ?
C33B C34B H34K 112.7 . . ?
C35B C34B H34L 112.7 . . ?
C33B C34B H34L 112.7 . . ?
H34K C34B H34L 110.2 . . ?
C33' C34B H34M 110.6 . . ?
C35B C34B H34M 110.6 . . ?
C33' C34B H34N 110.6 . . ?
C35B C34B H34N 110.6 . . ?
H34M C34B H34N 108.7 . . ?
C34B C35B O31B 106.0(3) . . ?
C34B C35B H35E 110.5 . . ?
O31B C35B H35E 110.5 . . ?
C34B C35B H35F 110.5 . . ?
O31B C35B H35F 110.5 . . ?
H35E C35B H35F 108.7 . . ?
C42B O41B C45B 103.9(4) . . ?
C45B O41B C42" 112.6(8) . . ?
C42B O41B Li1B 135.5(4) . . ?
C45B O41B Li1B 120.5(2) . . ?
C42" O41B Li1B 121.9(9) . . ?
O41B C42B C43B 105.2(5) . . ?
O41B C42B H42G 110.7 . . ?
C43B C42B H42G 110.7 . . ?
O41B C42B H42H 110.7 . . ?
C43B C42B H42H 110.7 . . ?
H42G C42B H42H 108.8 . . ?
O41B C42" C43B 104.2(12) . . ?
O41B C42" H42I 110.9 . . ?
C43B C42" H42I 110.9 . . ?
O41B C42" H42J 110.9 . . ?
C43B C42" H42J 110.9 . . ?
H42I C42" H42J 108.9 . . ?
C42" C43B C44B 109.0(7) . . ?
C44B C43B C42B 103.3(4) . . ?
C44B C43B H43M 111.1 . . ?
C42B C43B H43M 111.1 . . ?
C44B C43B H43N 111.1 . . ?
C42B C43B H43N 111.1 . . ?
H43M C43B H43N 109.1 . . ?
C42" C43B H43O 109.9 . . ?
C44B C43B H43O 109.9 . . ?
C42" C43B H43P 109.9 . . ?
C44B C43B H43P 109.9 . . ?
H43O C43B H43P 108.3 . . ?
C45B C44B C43B 105.1(3) . . ?
C45B C44B H44E 110.7 . . ?
C43B C44B H44E 110.7 . . ?
C45B C44B H44F 110.7 . . ?
C43B C44B H44F 110.7 . . ?
H44E C44B H44F 108.8 . . ?
O41B C45B C44B 107.5(3) . . ?
O41B C45B H45E 110.2 . . ?
C44B C45B H45E 110.2 . . ?
O41B C45B H45F 110.2 . . ?
C44B C45B H45F 110.2 . . ?
H45E C45B H45F 108.5 . . ?
O41C Li1C O1C 108.5(3) . . ?
O41C Li1C O31C 107.4(3) . . ?
O1C Li1C O31C 113.7(3) . . ?
O41C Li1C C6C 130.3(3) . . ?
O1C Li1C C6C 97.3(2) . . ?
O31C Li1C C6C 99.5(2) . . ?
O41C Li1C C1C 107.6(2) . . ?
O1C Li1C C1C 86.23(19) . . ?
O31C Li1C C1C 130.8(3) . . ?
C6C Li1C C1C 31.55(11) . . ?
O41C Li1C B3C 110.7(2) . . ?
O1C Li1C B3C 26.12(11) . . ?
O31C Li1C B3C 132.4(3) . . ?
C6C Li1C B3C 76.56(16) . . ?
C1C Li1C B3C 60.39(14) . . ?
C1C B1C C11C 112.2(2) . . ?
C1C B1C C7C 110.6(3) . . ?
C11C B1C C7C 110.0(2) . . ?
C1C B1C B3C 111.1(2) . . ?
C11C B1C B3C 106.8(2) . . ?
C7C B1C B3C 106.0(2) . . ?
C2C B2C C12C 119.0(3) . . ?
C2C B2C C17C 121.1(3) . . ?
C12C B2C C17C 119.9(3) . . ?
O2C B3C O1C 108.6(3) . . ?
O2C B3C B1C 125.1(3) . . ?
O1C B3C B1C 126.2(2) . . ?
O2C B3C Li1C 145.8(2) . . ?
O1C B3C Li1C 37.29(16) . . ?
B1C B3C Li1C 89.07(19) . . ?
B3C O1C C21C 109.7(2) . . ?
B3C O1C Li1C 116.6(2) . . ?
C21C O1C Li1C 133.6(2) . . ?
B3C O2C C22C 110.2(2) . . ?
C6C C1C C2C 116.4(3) . . ?
C6C C1C B1C 120.2(3) . . ?
C2C C1C B1C 123.4(3) . . ?
C6C C1C Li1C 73.3(2) . . ?
C2C C1C Li1C 96.7(2) . . ?
B1C C1C Li1C 98.9(2) . . ?
C3C C2C C1C 119.1(3) . . ?
C3C C2C B2C 120.0(3) . . ?
C1C C2C B2C 120.9(3) . . ?
C4C C3C C2C 122.5(4) . . ?
C4C C3C H3C 118.8 . . ?
C2C C3C H3C 118.8 . . ?
C3C C4C C5C 119.2(4) . . ?
C3C C4C H4C 120.4 . . ?
C5C C4C H4C 120.4 . . ?
C4C C5C C6C 120.2(4) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C5C C6C C1C 122.6(4) . . ?
C5C C6C Li1C 98.3(3) . . ?
C1C C6C Li1C 75.1(2) . . ?
C5C C6C H6C 118.7 . . ?
C1C C6C H6C 118.7 . . ?
Li1C C6C H6C 96.8 . . ?
B1C C7C H7C1 109.5 . . ?
B1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
B1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C16C C11C C12C 117.0(3) . . ?
C16C C11C B1C 119.4(3) . . ?
C12C C11C B1C 123.6(2) . . ?
C13C C12C C11C 118.4(3) . . ?
C13C C12C B2C 121.5(3) . . ?
C11C C12C B2C 120.1(3) . . ?
C14C C13C C12C 122.4(3) . . ?
C14C C13C H13C 118.8 . . ?
C12C C13C H13C 118.8 . . ?
C13C C14C C15C 119.5(3) . . ?
C13C C14C H14C 120.3 . . ?
C15C C14C H14C 120.3 . . ?
C14C C15C C16C 119.8(3) . . ?
C14C C15C H15C 120.1 . . ?
C16C C15C H15C 120.1 . . ?
C15C C16C C11C 122.9(3) . . ?
C15C C16C H16C 118.6 . . ?
C11C C16C H16C 118.6 . . ?
B2C C17C H17J 109.5 . . ?
B2C C17C H17K 109.5 . . ?
H17J C17C H17K 109.5 . . ?
B2C C17C H17L 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
O1C C21C C23C 109.2(2) . . ?
O1C C21C C24C 106.7(2) . . ?
C23C C21C C24C 110.1(3) . . ?
O1C C21C C22C 101.7(2) . . ?
C23C C21C C22C 115.2(3) . . ?
C24C C21C C22C 113.2(3) . . ?
O2C C22C C25C 110.2(3) . . ?
O2C C22C C26C 105.8(3) . . ?
C25C C22C C26C 109.1(3) . . ?
O2C C22C C21C 103.3(2) . . ?
C25C C22C C21C 115.5(3) . . ?
C26C C22C C21C 112.5(3) . . ?
C21C C23C H23J 109.5 . . ?
C21C C23C H23K 109.5 . . ?
H23J C23C H23K 109.5 . . ?
C21C C23C H23L 109.5 . . ?
H23J C23C H23L 109.5 . . ?
H23K C23C H23L 109.5 . . ?
C21C C24C H24J 109.5 . . ?
C21C C24C H24K 109.5 . . ?
H24J C24C H24K 109.5 . . ?
C21C C24C H24L 109.5 . . ?
H24J C24C H24L 109.5 . . ?
H24K C24C H24L 109.5 . . ?
C22C C25C H25J 109.5 . . ?
C22C C25C H25K 109.5 . . ?
H25J C25C H25K 109.5 . . ?
C22C C25C H25L 109.5 . . ?
H25J C25C H25L 109.5 . . ?
H25K C25C H25L 109.5 . . ?
C22C C26C H26J 109.5 . . ?
C22C C26C H26K 109.5 . . ?
H26J C26C H26K 109.5 . . ?
C22C C26C H26L 109.5 . . ?
H26J C26C H26L 109.5 . . ?
H26K C26C H26L 109.5 . . ?
C35C O31C C32C 107.4(3) . . ?
C35C O31C Li1C 127.1(3) . . ?
C32C O31C Li1C 125.2(3) . . ?
O31C C32C C33C 105.0(3) . . ?
O31C C32C H32E 110.7 . . ?
C33C C32C H32E 110.7 . . ?
O31C C32C H32F 110.7 . . ?
C33C C32C H32F 110.7 . . ?
H32E C32C H32F 108.8 . . ?
C34C C33C C32C 103.7(3) . . ?
C34C C33C H33I 111.0 . . ?
C32C C33C H33I 111.0 . . ?
C34C C33C H33J 111.0 . . ?
C32C C33C H33J 111.0 . . ?
H33I C33C H33J 109.0 . . ?
C33C C34C C35C 108.1(3) . . ?
C33C C34C H34E 110.1 . . ?
C35C C34C H34E 110.1 . . ?
C33C C34C H34F 110.1 . . ?
C35C C34C H34F 110.1 . . ?
H34E C34C H34F 108.4 . . ?
O31C C35C C34C 106.5(3) . . ?
O31C C35C H35G 110.4 . . ?
C34C C35C H35G 110.4 . . ?
O31C C35C H35H 110.4 . . ?
C34C C35C H35H 110.4 . . ?
H35G C35C H35H 108.6 . . ?
C45C O41C C42C 107.4(3) . . ?
C45C O41C Li1C 122.9(2) . . ?
C42C O41C Li1C 127.7(3) . . ?
C43C C42C O41C 111.5(3) . . ?
C43C C42C H42K 109.3 . . ?
O41C C42C H42K 109.3 . . ?
C43C C42C H42L 109.3 . . ?
O41C C42C H42L 109.3 . . ?
H42K C42C H42L 108.0 . . ?
C42C C43C C44C 106.6(3) . . ?
C42C C43C H43C 110.4 . . ?
C44C C43C H43C 110.4 . . ?
C42C C43C H43D 110.4 . . ?
C44C C43C H43D 110.4 . . ?
H43C C43C H43D 108.6 . . ?
C45C C44C C43C 104.0(3) . . ?
C45C C44C H44G 111.0 . . ?
C43C C44C H44G 111.0 . . ?
C45C C44C H44H 111.0 . . ?
C43C C44C H44H 111.0 . . ?
H44G C44C H44H 109.0 . . ?
O41C C45C C44C 108.2(3) . . ?
O41C C45C H45G 110.1 . . ?
C44C C45C H45G 110.1 . . ?
O41C C45C H45H 110.1 . . ?
C44C C45C H45H 110.1 . . ?
H45G C45C H45H 108.4 . . ?
O41D Li1D O1D 108.7(2) . . ?
O41D Li1D O31D 106.7(2) . . ?
O1D Li1D O31D 113.5(3) . . ?
O41D Li1D C1D 120.6(2) . . ?
O1D Li1D C1D 83.39(18) . . ?
O31D Li1D C1D 121.3(2) . . ?
O41D Li1D C2D 95.0(2) . . ?
O1D Li1D C2D 108.5(2) . . ?
O31D Li1D C2D 122.1(2) . . ?
C1D Li1D C2D 30.72(10) . . ?
C1D B1D C11D 112.3(2) . . ?
C1D B1D C7D 112.5(3) . . ?
C11D B1D C7D 110.0(2) . . ?
C1D B1D B3D 108.5(2) . . ?
C11D B1D B3D 105.9(2) . . ?
C7D B1D B3D 107.2(2) . . ?
C12D B2D C2D 119.0(3) . . ?
C12D B2D C17D 121.0(3) . . ?
C2D B2D C17D 119.8(3) . . ?
O2D B3D O1D 109.1(3) . . ?
O2D B3D B1D 125.5(3) . . ?
O1D B3D B1D 125.4(2) . . ?
B3D O1D C21D 108.7(2) . . ?
B3D O1D Li1D 117.5(2) . . ?
C21D O1D Li1D 133.2(2) . . ?
B3D O2D C22D 109.1(2) . . ?
C6D C1D C2D 116.9(3) . . ?
C6D C1D B1D 120.0(3) . . ?
C2D C1D B1D 123.2(3) . . ?
C6D C1D Li1D 95.7(2) . . ?
C2D C1D Li1D 75.30(19) . . ?
B1D C1D Li1D 98.05(19) . . ?
C1D C2D C3D 118.6(3) . . ?
C1D C2D B2D 120.2(3) . . ?
C3D C2D B2D 120.9(3) . . ?
C1D C2D Li1D 73.98(18) . . ?
C3D C2D Li1D 95.4(2) . . ?
B2D C2D Li1D 105.3(2) . . ?
C4D C3D C2D 122.0(3) . . ?
C4D C3D H3D 119.0 . . ?
C2D C3D H3D 119.0 . . ?
C5D C4D C3D 119.1(3) . . ?
C5D C4D H4D 120.5 . . ?
C3D C4D H4D 120.5 . . ?
C4D C5D C6D 120.6(3) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D H5D 119.7 . . ?
C5D C6D C1D 122.8(3) . . ?
C5D C6D H6D 118.6 . . ?
C1D C6D H6D 118.6 . . ?
B1D C7D H7D1 109.5 . . ?
B1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
B1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C16D C11D C12D 116.8(3) . . ?
C16D C11D B1D 120.2(3) . . ?
C12D C11D B1D 123.0(3) . . ?
C11D C12D C13D 119.4(3) . . ?
C11D C12D B2D 120.6(3) . . ?
C13D C12D B2D 120.0(3) . . ?
C14D C13D C12D 121.5(3) . . ?
C14D C13D H13D 119.2 . . ?
C12D C13D H13D 119.2 . . ?
C13D C14D C15D 119.4(3) . . ?
C13D C14D H14D 120.3 . . ?
C15D C14D H14D 120.3 . . ?
C14D C15D C16D 120.8(3) . . ?
C14D C15D H15D 119.6 . . ?
C16D C15D H15D 119.6 . . ?
C15D C16D C11D 122.0(3) . . ?
C15D C16D H16D 119.0 . . ?
C11D C16D H16D 119.0 . . ?
B2D C17D H17M 109.5 . . ?
B2D C17D H17N 109.5 . . ?
H17M C17D H17N 109.5 . . ?
B2D C17D H17O 109.5 . . ?
H17M C17D H17O 109.5 . . ?
H17N C17D H17O 109.5 . . ?
O1D C21D C23D 110.1(2) . . ?
O1D C21D C24D 106.6(2) . . ?
C23D C21D C24D 110.0(3) . . ?
O1D C21D C22D 101.3(2) . . ?
C23D C21D C22D 115.5(3) . . ?
C24D C21D C22D 112.7(3) . . ?
O2D C22D C25D 108.9(3) . . ?
O2D C22D C26D 107.1(3) . . ?
C25D C22D C26D 110.5(3) . . ?
O2D C22D C21D 102.4(2) . . ?
C25D C22D C21D 115.1(3) . . ?
C26D C22D C21D 112.3(3) . . ?
C21D C23D H23M 109.5 . . ?
C21D C23D H23N 109.5 . . ?
H23M C23D H23N 109.5 . . ?
C21D C23D H23O 109.5 . . ?
H23M C23D H23O 109.5 . . ?
H23N C23D H23O 109.5 . . ?
C21D C24D H24M 109.5 . . ?
C21D C24D H24N 109.5 . . ?
H24M C24D H24N 109.5 . . ?
C21D C24D H24O 109.5 . . ?
H24M C24D H24O 109.5 . . ?
H24N C24D H24O 109.5 . . ?
C22D C25D H25M 109.5 . . ?
C22D C25D H25N 109.5 . . ?
H25M C25D H25N 109.5 . . ?
C22D C25D H25O 109.5 . . ?
H25M C25D H25O 109.5 . . ?
H25N C25D H25O 109.5 . . ?
C22D C26D H26M 109.5 . . ?
C22D C26D H26N 109.5 . . ?
H26M C26D H26N 109.5 . . ?
C22D C26D H26O 109.5 . . ?
H26M C26D H26O 109.5 . . ?
H26N C26D H26O 109.5 . . ?
C32D O31D C35D 107.5(2) . . ?
C32D O31D Li1D 126.2(2) . . ?
C35D O31D Li1D 125.2(2) . . ?
O31D C32D C33D 105.2(3) . . ?
O31D C32D H32G 110.7 . . ?
C33D C32D H32G 110.7 . . ?
O31D C32D H32H 110.7 . . ?
C33D C32D H32H 110.7 . . ?
H32G C32D H32H 108.8 . . ?
C34' C33D C32D 101.2(6) . . ?
C32D C33D C34D 109.2(7) . . ?
C32D C33D H33O 109.8 . . ?
C34D C33D H33O 109.8 . . ?
C32D C33D H33P 109.8 . . ?
C34D C33D H33P 109.8 . . ?
H33O C33D H33P 108.3 . . ?
C34' C33D H33Q 111.5 . . ?
C32D C33D H33Q 111.5 . . ?
C34' C33D H33R 111.5 . . ?
C32D C33D H33R 111.5 . . ?
H33Q C33D H33R 109.3 . . ?
C33D C34D C35D 100.6(10) . . ?
C33D C34D H34G 111.6 . . ?
C35D C34D H34G 111.6 . . ?
C33D C34D H34H 111.6 . . ?
C35D C34D H34H 111.6 . . ?
H34G C34D H34H 109.4 . . ?
C33D C34' C35D 106.1(6) . . ?
C33D C34' H34I 110.5 . . ?
C35D C34' H34I 110.5 . . ?
C33D C34' H34J 110.5 . . ?
C35D C34' H34J 110.5 . . ?
H34I C34' H34J 108.7 . . ?
O31D C35D C34' 104.8(5) . . ?
O31D C35D C34D 106.9(7) . . ?
O31D C35D H35K 110.3 . . ?
C34D C35D H35K 110.3 . . ?
O31D C35D H35L 110.3 . . ?
C34D C35D H35L 110.3 . . ?
H35K C35D H35L 108.6 . . ?
O31D C35D H35M 110.8 . . ?
C34' C35D H35M 110.8 . . ?
O31D C35D H35N 110.8 . . ?
C34' C35D H35N 110.8 . . ?
H35M C35D H35N 108.9 . . ?
C45D O41D C42D 103.1(4) . . ?
C45D O41D C42Y 110.3(6) . . ?
C45D O41D Li1D 125.2(2) . . ?
C42D O41D Li1D 130.4(4) . . ?
C42Y O41D Li1D 122.6(7) . . ?
O41D C42D C43D 103.3(6) . . ?
O41D C42D H42M 111.1 . . ?
C43D C42D H42M 111.1 . . ?
O41D C42D H42N 111.1 . . ?
C43D C42D H42N 111.1 . . ?
H42M C42D H42N 109.1 . . ?
C43D C42Y O41D 107.2(9) . . ?
C43D C42Y H42O 110.3 . . ?
O41D C42Y H42O 110.3 . . ?
C43D C42Y H42P 110.3 . . ?
O41D C42Y H42P 110.3 . . ?
H42O C42Y H42P 108.5 . . ?
C42Y C43D C44D 107.4(5) . . ?
C44D C43D C42D 102.8(4) . . ?
C44D C43D H43Q 111.2 . . ?
C42D C43D H43Q 111.2 . . ?
C44D C43D H43R 111.2 . . ?
C42D C43D H43R 111.2 . . ?
H43Q C43D H43R 109.1 . . ?
C42Y C43D H43S 110.2 . . ?
C44D C43D H43S 110.2 . . ?
C42Y C43D H43T 110.2 . . ?
C44D C43D H43T 110.2 . . ?
H43S C43D H43T 108.5 . . ?
C45D C44D C43D 105.1(3) . . ?
C45D C44D H44I 110.7 . . ?
C43D C44D H44I 110.7 . . ?
C45D C44D H44J 110.7 . . ?
C43D C44D H44J 110.7 . . ?
H44I C44D H44J 108.8 . . ?
O41D C45D C44D 106.7(2) . . ?
O41D C45D H45I 110.4 . . ?
C44D C45D H45I 110.4 . . ?
O41D C45D H45J 110.4 . . ?
C44D C45D H45J 110.4 . . ?
H45I C45D H45J 108.6 . . ?
O1E Li1E O41E 109.0(2) . . ?
O1E Li1E O31E 114.5(3) . . ?
O41E Li1E O31E 104.6(2) . . ?
O1E Li1E C1E 88.40(19) . . ?
O41E Li1E C1E 110.8(2) . . ?
O31E Li1E C1E 128.1(2) . . ?
O1E Li1E C6E 97.4(2) . . ?
O41E Li1E C6E 133.4(3) . . ?
O31E Li1E C6E 97.8(2) . . ?
C1E Li1E C6E 30.88(11) . . ?
O1E Li1E B3E 27.01(11) . . ?
O41E Li1E B3E 113.2(2) . . ?
O31E Li1E B3E 133.1(2) . . ?
C1E Li1E B3E 61.64(14) . . ?
C6E Li1E B3E 75.87(16) . . ?
C11E B1E C1E 112.3(3) . . ?
C11E B1E C7E 109.8(2) . . ?
C1E B1E C7E 109.8(3) . . ?
C11E B1E B3E 107.6(3) . . ?
C1E B1E B3E 111.9(2) . . ?
C7E B1E B3E 105.2(3) . . ?
C12E B2E C2E 118.8(3) . . ?
C12E B2E C17E 121.2(3) . . ?
C2E B2E C17E 119.9(3) . . ?
O2E B3E O1E 108.8(3) . . ?
O2E B3E B1E 125.3(3) . . ?
O1E B3E B1E 125.9(3) . . ?
O2E B3E Li1E 147.2(2) . . ?
O1E B3E Li1E 38.40(16) . . ?
B1E B3E Li1E 87.50(19) . . ?
B3E O1E C21E 109.1(2) . . ?
B3E O1E Li1E 114.6(2) . . ?
C21E O1E Li1E 135.5(2) . . ?
B3E O2E C22E 109.9(2) . . ?
C6E C1E C2E 116.5(3) . . ?
C6E C1E B1E 120.1(3) . . ?
C2E C1E B1E 123.4(3) . . ?
C6E C1E Li1E 79.7(2) . . ?
C2E C1E Li1E 93.7(2) . . ?
B1E C1E Li1E 97.30(19) . . ?
C1E C2E C3E 118.4(3) . . ?
C1E C2E B2E 120.4(3) . . ?
C3E C2E B2E 121.1(3) . . ?
C4E C3E C2E 123.2(3) . . ?
C4E C3E H3E 118.4 . . ?
C2E C3E H3E 118.4 . . ?
C3E C4E C5E 118.5(3) . . ?
C3E C4E H4E 120.8 . . ?
C5E C4E H4E 120.8 . . ?
C4E C5E C6E 120.3(4) . . ?
C4E C5E H5E 119.8 . . ?
C6E C5E H5E 119.8 . . ?
C5E C6E C1E 123.0(3) . . ?
C5E C6E Li1E 101.5(3) . . ?
C1E C6E Li1E 69.39(19) . . ?
C5E C6E H6E 118.5 . . ?
C1E C6E H6E 118.5 . . ?
Li1E C6E H6E 99.2 . . ?
B1E C7E H7E1 109.5 . . ?
B1E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
B1E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C16E C11E C12E 117.8(3) . . ?
C16E C11E B1E 119.1(3) . . ?
C12E C11E B1E 123.1(3) . . ?
C13E C12E C11E 117.6(3) . . ?
C13E C12E B2E 121.8(3) . . ?
C11E C12E B2E 120.6(3) . . ?
C14E C13E C12E 122.4(4) . . ?
C14E C13E H13E 118.8 . . ?
C12E C13E H13E 118.8 . . ?
C13E C14E C15E 119.2(4) . . ?
C13E C14E H14E 120.4 . . ?
C15E C14E H14E 120.4 . . ?
C16E C15E C14E 120.7(4) . . ?
C16E C15E H15E 119.7 . . ?
C14E C15E H15E 119.7 . . ?
C15E C16E C11E 122.3(4) . . ?
C15E C16E H16E 118.8 . . ?
C11E C16E H16E 118.8 . . ?
B2E C17E H17P 109.5 . . ?
B2E C17E H17Q 109.5 . . ?
H17P C17E H17Q 109.5 . . ?
B2E C17E H17R 109.5 . . ?
H17P C17E H17R 109.5 . . ?
H17Q C17E H17R 109.5 . . ?
O1E C21E C23E 109.5(2) . . ?
O1E C21E C24E 106.4(2) . . ?
C23E C21E C24E 109.8(3) . . ?
O1E C21E C22E 101.5(2) . . ?
C23E C21E C22E 114.9(3) . . ?
C24E C21E C22E 114.1(3) . . ?
O2E C22E C26E 106.8(3) . . ?
O2E C22E C25E 109.6(3) . . ?
C26E C22E C25E 109.5(3) . . ?
O2E C22E C21E 102.8(2) . . ?
C26E C22E C21E 113.1(3) . . ?
C25E C22E C21E 114.5(3) . . ?
C21E C23E H23P 109.5 . . ?
C21E C23E H23Q 109.5 . . ?
H23P C23E H23Q 109.5 . . ?
C21E C23E H23R 109.5 . . ?
H23P C23E H23R 109.5 . . ?
H23Q C23E H23R 109.5 . . ?
C21E C24E H24P 109.5 . . ?
C21E C24E H24Q 109.5 . . ?
H24P C24E H24Q 109.5 . . ?
C21E C24E H24R 109.5 . . ?
H24P C24E H24R 109.5 . . ?
H24Q C24E H24R 109.5 . . ?
C22E C25E H25P 109.5 . . ?
C22E C25E H25Q 109.5 . . ?
H25P C25E H25Q 109.5 . . ?
C22E C25E H25R 109.5 . . ?
H25P C25E H25R 109.5 . . ?
H25Q C25E H25R 109.5 . . ?
C22E C26E H26P 109.5 . . ?
C22E C26E H26Q 109.5 . . ?
H26P C26E H26Q 109.5 . . ?
C22E C26E H26R 109.5 . . ?
H26P C26E H26R 109.5 . . ?
H26Q C26E H26R 109.5 . . ?
C35E O31E C32E 108.2(3) . . ?
C35E O31E Li1E 124.3(2) . . ?
C32E O31E Li1E 126.6(3) . . ?
O31E C32E C33E 105.5(3) . . ?
O31E C32E H32I 110.6 . . ?
C33E C32E H32I 110.6 . . ?
O31E C32E H32J 110.6 . . ?
C33E C32E H32J 110.6 . . ?
H32I C32E H32J 108.8 . . ?
C34E C33E C32E 106.7(4) . . ?
C34E C33E H33S 110.4 . . ?
C32E C33E H33S 110.4 . . ?
C34E C33E H33T 110.4 . . ?
C32E C33E H33T 110.4 . . ?
H33S C33E H33T 108.6 . . ?
C35E C34E C33E 108.3(4) . . ?
C35E C34E H34S 110.0 . . ?
C33E C34E H34S 110.0 . . ?
C35E C34E H34T 110.0 . . ?
C33E C34E H34T 110.0 . . ?
H34S C34E H34T 108.4 . . ?
O31E C35E C34E 106.9(3) . . ?
O31E C35E H35O 110.3 . . ?
C34E C35E H35O 110.3 . . ?
O31E C35E H35P 110.3 . . ?
C34E C35E H35P 110.3 . . ?
H35O C35E H35P 108.6 . . ?
C45E O41E C42E 109.1(2) . . ?
C45E O41E Li1E 122.8(2) . . ?
C42E O41E Li1E 127.0(2) . . ?
O41E C42E C43E 108.9(3) . . ?
O41E C42E H42Q 109.9 . . ?
C43E C42E H42Q 109.9 . . ?
O41E C42E H42R 109.9 . . ?
C43E C42E H42R 109.9 . . ?
H42Q C42E H42R 108.3 . . ?
C42E C43E C44E 105.3(3) . . ?
C42E C43E H43E 110.7 . . ?
C44E C43E H43E 110.7 . . ?
C42E C43E H43F 110.7 . . ?
C44E C43E H43F 110.7 . . ?
H43E C43E H43F 108.8 . . ?
C45E C44E C43E 103.7(3) . . ?
C45E C44E H44K 111.0 . . ?
C43E C44E H44K 111.0 . . ?
C45E C44E H44L 111.0 . . ?
C43E C44E H44L 111.0 . . ?
H44K C44E H44L 109.0 . . ?
O41E C45E C44E 106.9(2) . . ?
O41E C45E H45K 110.3 . . ?
C44E C45E H45K 110.3 . . ?
O41E C45E H45L 110.3 . . ?
C44E C45E H45L 110.3 . . ?
H45K C45E H45L 108.6 . . ?
O1F Li1F O41F 109.4(2) . . ?
O1F Li1F O31F 115.1(3) . . ?
O41F Li1F O31F 102.3(2) . . ?
O1F Li1F C1F 87.95(19) . . ?
O41F Li1F C1F 114.6(2) . . ?
O31F Li1F C1F 126.8(2) . . ?
O1F Li1F C6F 96.0(2) . . ?
O41F Li1F C6F 136.9(3) . . ?
O31F Li1F C6F 97.3(2) . . ?
C1F Li1F C6F 30.28(11) . . ?
O1F Li1F B3F 26.85(11) . . ?
O41F Li1F B3F 115.9(2) . . ?
O31F Li1F B3F 132.4(3) . . ?
C1F Li1F B3F 61.27(14) . . ?
C6F Li1F B3F 74.17(15) . . ?
C11F B1F C1F 112.5(3) . . ?
C11F B1F C7F 110.8(2) . . ?
C1F B1F C7F 109.9(3) . . ?
C11F B1F B3F 106.7(3) . . ?
C1F B1F B3F 110.2(2) . . ?
C7F B1F B3F 106.6(2) . . ?
C12F B2F C2F 119.1(3) . . ?
C12F B2F C17F 120.8(3) . . ?
C2F B2F C17F 120.0(3) . . ?
O2F B3F O1F 109.0(3) . . ?
O2F B3F B1F 125.2(3) . . ?
O1F B3F B1F 125.8(3) . . ?
O2F B3F Li1F 147.2(2) . . ?
O1F B3F Li1F 38.52(16) . . ?
B1F B3F Li1F 87.32(19) . . ?
B3F O1F C21F 109.3(2) . . ?
B3F O1F Li1F 114.6(2) . . ?
C21F O1F Li1F 134.5(2) . . ?
B3F O2F C22F 109.7(2) . . ?
C6F C1F C2F 116.9(3) . . ?
C6F C1F B1F 119.9(3) . . ?
C2F C1F B1F 123.2(3) . . ?
C6F C1F Li1F 83.6(2) . . ?
C2F C1F Li1F 88.1(2) . . ?
B1F C1F Li1F 98.42(19) . . ?
C1F C2F C3F 118.1(3) . . ?
C1F C2F B2F 120.6(3) . . ?
C3F C2F B2F 121.2(3) . . ?
C4F C3F C2F 122.4(3) . . ?
C4F C3F H3F 118.8 . . ?
C2F C3F H3F 118.8 . . ?
C5F C4F C3F 118.9(3) . . ?
C5F C4F H4F 120.6 . . ?
C3F C4F H4F 120.6 . . ?
C4F C5F C6F 121.0(4) . . ?
C4F C5F H5F 119.5 . . ?
C6F C5F H5F 119.5 . . ?
C5F C6F C1F 122.7(3) . . ?
C5F C6F Li1F 99.0(2) . . ?
C1F C6F Li1F 66.10(19) . . ?
C5F C6F H6F 118.6 . . ?
C1F C6F H6F 118.6 . . ?
Li1F C6F H6F 105.0 . . ?
B1F C7F H7F1 109.5 . . ?
B1F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
B1F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C16F C11F C12F 117.2(3) . . ?
C16F C11F B1F 119.4(3) . . ?
C12F C11F B1F 123.4(3) . . ?
C13F C12F C11F 119.1(3) . . ?
C13F C12F B2F 120.6(3) . . ?
C11F C12F B2F 120.2(3) . . ?
C14F C13F C12F 121.4(4) . . ?
C14F C13F H13F 119.3 . . ?
C12F C13F H13F 119.3 . . ?
C15F C14F C13F 119.9(4) . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 120.0(4) . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C15F C16F C11F 122.3(4) . . ?
C15F C16F H16F 118.8 . . ?
C11F C16F H16F 118.8 . . ?
B2F C17F H17S 109.5 . . ?
B2F C17F H17T 109.5 . . ?
H17S C17F H17T 109.5 . . ?
B2F C17F H17U 109.5 . . ?
H17S C17F H17U 109.5 . . ?
H17T C17F H17U 109.5 . . ?
O1F C21F C23F 109.2(2) . . ?
O1F C21F C24F 106.9(2) . . ?
C23F C21F C24F 109.7(3) . . ?
O1F C21F C22F 101.5(2) . . ?
C23F C21F C22F 114.7(3) . . ?
C24F C21F C22F 114.1(3) . . ?
O2F C22F C26F 107.5(3) . . ?
O2F C22F C25F 108.7(3) . . ?
C26F C22F C25F 110.6(3) . . ?
O2F C22F C21F 102.3(2) . . ?
C26F C22F C21F 113.3(3) . . ?
C25F C22F C21F 113.9(3) . . ?
C21F C23F H23S 109.5 . . ?
C21F C23F H23T 109.5 . . ?
H23S C23F H23T 109.5 . . ?
C21F C23F H23U 109.5 . . ?
H23S C23F H23U 109.5 . . ?
H23T C23F H23U 109.5 . . ?
C21F C24F H24S 109.5 . . ?
C21F C24F H24T 109.5 . . ?
H24S C24F H24T 109.5 . . ?
C21F C24F H24U 109.5 . . ?
H24S C24F H24U 109.5 . . ?
H24T C24F H24U 109.5 . . ?
C22F C25F H25S 109.5 . . ?
C22F C25F H25T 109.5 . . ?
H25S C25F H25T 109.5 . . ?
C22F C25F H25U 109.5 . . ?
H25S C25F H25U 109.5 . . ?
H25T C25F H25U 109.5 . . ?
C22F C26F H26S 109.5 . . ?
C22F C26F H26T 109.5 . . ?
H26S C26F H26T 109.5 . . ?
C22F C26F H26U 109.5 . . ?
H26S C26F H26U 109.5 . . ?
H26T C26F H26U 109.5 . . ?
C32F O31F C35F 102.7(6) . . ?
C35F O31F C32" 109.7(5) . . ?
C32F O31F Li1F 133.7(6) . . ?
C35F O31F Li1F 123.6(3) . . ?
C32" O31F Li1F 124.4(6) . . ?
O31F C32F C33F 106.1(9) . . ?
O31F C32F H32K 110.5 . . ?
C33F C32F H32K 110.5 . . ?
O31F C32F H32L 110.5 . . ?
C33F C32F H32L 110.5 . . ?
H32K C32F H32L 108.7 . . ?
C34F C33F C32F 105.2(9) . . ?
C34F C33F H33K 110.7 . . ?
C32F C33F H33K 110.7 . . ?
C34F C33F H33L 110.7 . . ?
C32F C33F H33L 110.7 . . ?
H33K C33F H33L 108.8 . . ?
O31F C32" C33" 105.2(6) . . ?
O31F C32" H32M 110.7 . . ?
C33" C32" H32M 110.7 . . ?
O31F C32" H32N 110.7 . . ?
C33" C32" H32N 110.7 . . ?
H32M C32" H32N 108.8 . . ?
C32" C33" C34F 105.9(5) . . ?
C32" C33" H33M 110.6 . . ?
C34F C33" H33M 110.6 . . ?
C32" C33" H33N 110.6 . . ?
C34F C33" H33N 110.6 . . ?
H33M C33" H33N 108.7 . . ?
C35F C34F C33F 96.6(8) . . ?
C35F C34F C33" 105.2(5) . . ?
C35F C34F H34O 112.4 . . ?
C33F C34F H34O 112.4 . . ?
C35F C34F H34P 112.4 . . ?
C33F C34F H34P 112.4 . . ?
H34O C34F H34P 110.0 . . ?
C35F C34F H34Q 110.7 . . ?
C33" C34F H34Q 110.7 . . ?
C35F C34F H34R 110.7 . . ?
C33" C34F H34R 110.7 . . ?
H34Q C34F H34R 108.8 . . ?
O31F C35F C34F 106.3(3) . . ?
O31F C35F H35I 110.5 . . ?
C34F C35F H35I 110.5 . . ?
O31F C35F H35J 110.5 . . ?
C34F C35F H35J 110.5 . . ?
H35I C35F H35J 108.7 . . ?
C45F O41F C42F 108.5(2) . . ?
C45F O41F Li1F 123.9(2) . . ?
C42F O41F Li1F 127.0(2) . . ?
O41F C42F C43F 107.7(3) . . ?
O41F C42F H42S 110.2 . . ?
C43F C42F H42S 110.2 . . ?
O41F C42F H42T 110.2 . . ?
C43F C42F H42T 110.2 . . ?
H42S C42F H42T 108.5 . . ?
C42F C43F C44F 105.9(3) . . ?
C42F C43F H43G 110.5 . . ?
C44F C43F H43G 110.5 . . ?
C42F C43F H43H 110.5 . . ?
C44F C43F H43H 110.5 . . ?
H43G C43F H43H 108.7 . . ?
C45F C44F C43F 102.6(3) . . ?
C45F C44F H44M 111.3 . . ?
C43F C44F H44M 111.3 . . ?
C45F C44F H44N 111.3 . . ?
C43F C44F H44N 111.3 . . ?
H44M C44F H44N 109.2 . . ?
O41F C45F C44F 106.9(3) . . ?
O41F C45F H45M 110.3 . . ?
C44F C45F H45M 110.3 . . ?
O41F C45F H45N 110.3 . . ?
C44F C45F H45N 110.3 . . ?
H45M C45F H45N 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 B3 O2 -163.1(3) . . . . ?
C11 B1 B3 O2 75.3(4) . . . . ?
C7 B1 B3 O2 -42.8(4) . . . . ?
C1 B1 B3 O1 18.0(4) . . . . ?
C11 B1 B3 O1 -103.6(3) . . . . ?
C7 B1 B3 O1 138.3(3) . . . . ?
O2 B3 O1 C21 9.7(3) . . . . ?
B1 B3 O1 C21 -171.3(3) . . . . ?
O2 B3 O1 Li1 179.5(2) . . . . ?
B1 B3 O1 Li1 -1.5(4) . . . . ?
O1 B3 O2 C22 11.3(3) . . . . ?
B1 B3 O2 C22 -167.7(3) . . . . ?
C11 B1 C1 C2 11.9(4) . . . . ?
C7 B1 C1 C2 136.4(3) . . . . ?
B3 B1 C1 C2 -105.6(3) . . . . ?
C11 B1 C1 C6 -169.5(3) . . . . ?
C7 B1 C1 C6 -45.0(4) . . . . ?
B3 B1 C1 C6 73.0(3) . . . . ?
C11 B1 C1 Li1 98.6(2) . . . . ?
C7 B1 C1 Li1 -136.9(2) . . . . ?
B3 B1 C1 Li1 -18.9(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
B1 C1 C2 C3 178.5(3) . . . . ?
Li1 C1 C2 C3 82.3(3) . . . . ?
C6 C1 C2 B2 174.3(3) . . . . ?
B1 C1 C2 B2 -7.1(4) . . . . ?
Li1 C1 C2 B2 -103.2(3) . . . . ?
C12 B2 C2 C1 -3.7(5) . . . . ?
C17 B2 C2 C1 -179.2(3) . . . . ?
C12 B2 C2 C3 170.6(3) . . . . ?
C17 B2 C2 C3 -4.9(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
B2 C2 C3 C4 -173.1(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C5 C6 C1 3.0(6) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
B1 C1 C6 C5 179.4(3) . . . . ?
Li1 C1 C6 C5 -81.5(4) . . . . ?
C1 B1 C11 C16 172.5(2) . . . . ?
C7 B1 C11 C16 47.6(4) . . . . ?
B3 B1 C11 C16 -68.3(3) . . . . ?
C1 B1 C11 C12 -6.7(4) . . . . ?
C7 B1 C11 C12 -131.5(3) . . . . ?
B3 B1 C11 C12 112.6(3) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
B1 C11 C12 C13 176.6(3) . . . . ?
C16 C11 C12 B2 177.9(3) . . . . ?
B1 C11 C12 B2 -3.0(4) . . . . ?
C2 B2 C12 C11 8.7(4) . . . . ?
C17 B2 C12 C11 -175.8(3) . . . . ?
C2 B2 C12 C13 -170.9(3) . . . . ?
C17 B2 C12 C13 4.6(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
B2 C12 C13 C14 179.8(3) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C12 C11 C16 C15 2.9(4) . . . . ?
B1 C11 C16 C15 -176.3(3) . . . . ?
B3 O1 C21 C23 -147.4(3) . . . . ?
Li1 O1 C21 C23 45.1(4) . . . . ?
B3 O1 C21 C24 93.5(3) . . . . ?
Li1 O1 C21 C24 -74.0(4) . . . . ?
B3 O1 C21 C22 -25.0(3) . . . . ?
Li1 O1 C21 C22 167.6(3) . . . . ?
B3 O2 C22 C25 -147.5(3) . . . . ?
B3 O2 C22 C26 92.1(3) . . . . ?
B3 O2 C22 C21 -26.3(3) . . . . ?
O1 C21 C22 O2 30.1(3) . . . . ?
C23 C21 C22 O2 148.1(3) . . . . ?
C24 C21 C22 O2 -83.9(3) . . . . ?
O1 C21 C22 C25 147.0(3) . . . . ?
C23 C21 C22 C25 -95.0(3) . . . . ?
C24 C21 C22 C25 33.0(4) . . . . ?
O1 C21 C22 C26 -84.8(3) . . . . ?
C23 C21 C22 C26 33.2(4) . . . . ?
C24 C21 C22 C26 161.2(3) . . . . ?
C35 O31 C32 C33 23.7(4) . . . . ?
Li1 O31 C32 C33 -146.0(3) . . . . ?
O31 C32 C33 C34 -3.0(4) . . . . ?
C32 C33 C34 C35 -17.7(4) . . . . ?
C32 O31 C35 C34 -35.8(3) . . . . ?
Li1 O31 C35 C34 134.1(3) . . . . ?
C33 C34 C35 O31 32.6(4) . . . . ?
C45 O41 C42 C43 -41.7(9) . . . . ?
Li1 O41 C42 C43 143.8(4) . . . . ?
C45 O41 C42' C43 5.4(15) . . . . ?
Li1 O41 C42' C43 162.4(8) . . . . ?
O41 C42' C43 C44 -12.6(15) . . . . ?
O41 C42 C43 C44 34.1(9) . . . . ?
C42' C43 C44 C45 14.8(11) . . . . ?
C42 C43 C44 C45 -13.7(7) . . . . ?
C42 O41 C45 C44 33.3(7) . . . . ?
C42' O41 C45 C44 3.9(9) . . . . ?
Li1 O41 C45 C44 -151.9(3) . . . . ?
C43 C44 C45 O41 -11.0(4) . . . . ?
C11A B1A B3A O2A 42.0(4) . . . . ?
C1A B1A B3A O2A 167.9(3) . . . . ?
C7A B1A B3A O2A -74.9(3) . . . . ?
C11A B1A B3A O1A -148.1(3) . . . . ?
C1A B1A B3A O1A -22.2(4) . . . . ?
C7A B1A B3A O1A 95.0(3) . . . . ?
C11A B1A B3A Li1A -129.0(2) . . . . ?
C1A B1A B3A Li1A -3.1(2) . . . . ?
C7A B1A B3A Li1A 114.2(2) . . . . ?
O2A B3A O1A C21A -1.3(3) . . . . ?
B1A B3A O1A C21A -172.6(3) . . . . ?
Li1A B3A O1A C21A 155.2(3) . . . . ?
O2A B3A O1A Li1A -156.5(2) . . . . ?
B1A B3A O1A Li1A 32.2(4) . . . . ?
O1A B3A O2A C22A -14.0(3) . . . . ?
B1A B3A O2A C22A 157.2(3) . . . . ?
Li1A B3A O2A C22A -37.8(4) . . . . ?
C11A B1A C1A C6A -168.0(3) . . . . ?
C7A B1A C1A C6A -43.4(3) . . . . ?
B3A B1A C1A C6A 68.0(3) . . . . ?
C11A B1A C1A C2A 13.1(4) . . . . ?
C7A B1A C1A C2A 137.7(3) . . . . ?
B3A B1A C1A C2A -110.9(3) . . . . ?
C11A B1A C1A Li1A 127.2(2) . . . . ?
C7A B1A C1A Li1A -108.2(2) . . . . ?
B3A B1A C1A Li1A 3.3(3) . . . . ?
C6A C1A C2A C3A -1.3(4) . . . . ?
B1A C1A C2A C3A 177.7(3) . . . . ?
Li1A C1A C2A C3A 67.5(3) . . . . ?
C6A C1A C2A B2A 175.0(3) . . . . ?
B1A C1A C2A B2A -6.0(4) . . . . ?
Li1A C1A C2A B2A -116.2(3) . . . . ?
C12A B2A C2A C3A 171.6(3) . . . . ?
C17A B2A C2A C3A -5.8(5) . . . . ?
C12A B2A C2A C1A -4.6(4) . . . . ?
C17A B2A C2A C1A 178.0(3) . . . . ?
C1A C2A C3A C4A 0.8(5) . . . . ?
B2A C2A C3A C4A -175.5(3) . . . . ?
C2A C3A C4A C5A 0.5(5) . . . . ?
C3A C4A C5A C6A -1.4(5) . . . . ?
C4A C5A C6A C1A 0.8(5) . . . . ?
C4A C5A C6A Li1A -87.1(4) . . . . ?
C2A C1A C6A C5A 0.5(4) . . . . ?
B1A C1A C6A C5A -178.5(3) . . . . ?
Li1A C1A C6A C5A -95.1(3) . . . . ?
C2A C1A C6A Li1A 95.6(3) . . . . ?
B1A C1A C6A Li1A -83.4(3) . . . . ?
C1A B1A C11A C16A 171.7(2) . . . . ?
C7A B1A C11A C16A 47.3(3) . . . . ?
B3A B1A C11A C16A -63.4(3) . . . . ?
C1A B1A C11A C12A -10.4(4) . . . . ?
C7A B1A C11A C12A -134.9(3) . . . . ?
B3A B1A C11A C12A 114.4(3) . . . . ?
C16A C11A C12A C13A -1.2(4) . . . . ?
B1A C11A C12A C13A -179.2(3) . . . . ?
C16A C11A C12A B2A 178.7(3) . . . . ?
B1A C11A C12A B2A 0.8(4) . . . . ?
C2A B2A C12A C11A 7.3(4) . . . . ?
C17A B2A C12A C11A -175.3(3) . . . . ?
C2A B2A C12A C13A -172.8(3) . . . . ?
C17A B2A C12A C13A 4.6(4) . . . . ?
C11A C12A C13A C14A 0.2(5) . . . . ?
B2A C12A C13A C14A -179.7(3) . . . . ?
C12A C13A C14A C15A 1.0(5) . . . . ?
C13A C14A C15A C16A -1.2(5) . . . . ?
C14A C15A C16A C11A 0.1(5) . . . . ?
C12A C11A C16A C15A 1.1(4) . . . . ?
B1A C11A C16A C15A 179.1(3) . . . . ?
B3A O1A C21A C24A 135.9(3) . . . . ?
Li1A O1A C21A C24A -73.2(4) . . . . ?
B3A O1A C21A C23A -104.5(3) . . . . ?
Li1A O1A C21A C23A 46.4(4) . . . . ?
B3A O1A C21A C22A 14.6(3) . . . . ?
Li1A O1A C21A C22A 165.5(3) . . . . ?
B3A O2A C22A C26A 145.8(3) . . . . ?
B3A O2A C22A C25A -96.5(3) . . . . ?
B3A O2A C22A C21A 22.4(3) . . . . ?
O1A C21A C22A O2A -21.7(3) . . . . ?
C24A C21A C22A O2A -138.6(3) . . . . ?
C23A C21A C22A O2A 93.5(3) . . . . ?
O1A C21A C22A C26A -140.2(3) . . . . ?
C24A C21A C22A C26A 102.9(3) . . . . ?
C23A C21A C22A C26A -25.0(4) . . . . ?
O1A C21A C22A C25A 91.2(3) . . . . ?
C24A C21A C22A C25A -25.7(4) . . . . ?
C23A C21A C22A C25A -153.7(3) . . . . ?
C35A O31A C32A C33A 3.9(5) . . . . ?
Li1A O31A C32A C33A -173.3(4) . . . . ?
O31A C32A C33A C34A 6.5(7) . . . . ?
C32A C33A C34A C35A -14.0(7) . . . . ?
C32A O31A C35A C34A -12.3(5) . . . . ?
Li1A O31A C35A C34A 164.5(3) . . . . ?
C33A C34A C35A O31A 16.1(6) . . . . ?
C45A O41A C42A C43A -36.7(4) . . . . ?
Li1A O41A C42A C43A 139.4(3) . . . . ?
O41A C42A C43A C44A 29.6(4) . . . . ?
C42A C43A C44A C45A -11.9(4) . . . . ?
C42A O41A C45A C44A 28.8(4) . . . . ?
Li1A O41A C45A C44A -147.6(3) . . . . ?
C43A C44A C45A O41A -9.4(4) . . . . ?
C11B B1B B3B O2B 49.5(4) . . . . ?
C1B B1B B3B O2B 175.7(3) . . . . ?
C7B B1B B3B O2B -66.8(3) . . . . ?
C11B B1B B3B O1B -141.5(3) . . . . ?
C1B B1B B3B O1B -15.3(4) . . . . ?
C7B B1B B3B O1B 102.2(3) . . . . ?
C11B B1B B3B Li1B -122.4(2) . . . . ?
C1B B1B B3B Li1B 3.8(2) . . . . ?
C7B B1B B3B Li1B 121.3(2) . . . . ?
O2B B3B O1B C21B -1.5(3) . . . . ?
B1B B3B O1B C21B -172.1(2) . . . . ?
Li1B B3B O1B C21B 155.5(3) . . . . ?
O2B B3B O1B Li1B -157.0(2) . . . . ?
B1B B3B O1B Li1B 32.4(4) . . . . ?
O1B B3B O2B C22B -14.9(3) . . . . ?
B1B B3B O2B C22B 155.4(3) . . . . ?
Li1B B3B O2B C22B -37.9(4) . . . . ?
C11B B1B C1B C2B 14.1(4) . . . . ?
C7B B1B C1B C2B 137.9(3) . . . . ?
B3B B1B C1B C2B -111.6(3) . . . . ?
C11B B1B C1B C6B -167.0(3) . . . . ?
C7B B1B C1B C6B -43.3(4) . . . . ?
B3B B1B C1B C6B 67.2(3) . . . . ?
C11B B1B C1B Li1B 121.7(2) . . . . ?
C7B B1B C1B Li1B -114.5(2) . . . . ?
B3B B1B C1B Li1B -4.0(3) . . . . ?
C6B C1B C2B C3B -0.8(4) . . . . ?
B1B C1B C2B C3B 178.1(3) . . . . ?
Li1B C1B C2B C3B 70.9(3) . . . . ?
C6B C1B C2B B2B 174.5(3) . . . . ?
B1B C1B C2B B2B -6.6(4) . . . . ?
Li1B C1B C2B B2B -113.9(3) . . . . ?
C12B B2B C2B C1B -4.7(4) . . . . ?
C17B B2B C2B C1B 178.1(3) . . . . ?
C12B B2B C2B C3B 170.4(3) . . . . ?
C17B B2B C2B C3B -6.7(4) . . . . ?
C1B C2B C3B C4B 1.8(5) . . . . ?
B2B C2B C3B C4B -173.4(3) . . . . ?
C2B C3B C4B C5B -0.9(6) . . . . ?
C3B C4B C5B C6B -1.1(6) . . . . ?
C4B C5B C6B C1B 2.2(6) . . . . ?
C4B C5B C6B Li1B -79.6(4) . . . . ?
C2B C1B C6B C5B -1.2(5) . . . . ?
B1B C1B C6B C5B 179.9(3) . . . . ?
Li1B C1B C6B C5B -91.7(3) . . . . ?
C2B C1B C6B Li1B 90.5(3) . . . . ?
B1B C1B C6B Li1B -88.4(3) . . . . ?
C1B B1B C11B C16B 169.1(2) . . . . ?
C7B B1B C11B C16B 44.5(4) . . . . ?
B3B B1B C11B C16B -65.8(3) . . . . ?
C1B B1B C11B C12B -11.3(4) . . . . ?
C7B B1B C11B C12B -135.8(3) . . . . ?
B3B B1B C11B C12B 113.8(3) . . . . ?
C16B C11B C12B C13B -0.7(4) . . . . ?
B1B C11B C12B C13B 179.7(3) . . . . ?
C16B C11B C12B B2B -179.2(3) . . . . ?
B1B C11B C12B B2B 1.2(4) . . . . ?
C2B B2B C12B C13B -171.0(3) . . . . ?
C17B B2B C12B C13B 6.2(4) . . . . ?
C2B B2B C12B C11B 7.5(4) . . . . ?
C17B B2B C12B C11B -175.3(3) . . . . ?
C11B C12B C13B C14B 0.0(4) . . . . ?
B2B C12B C13B C14B 178.5(3) . . . . ?
C12B C13B C14B C15B 0.7(5) . . . . ?
C13B C14B C15B C16B -0.7(5) . . . . ?
C14B C15B C16B C11B 0.0(5) . . . . ?
C12B C11B C16B C15B 0.7(4) . . . . ?
B1B C11B C16B C15B -179.7(3) . . . . ?
B3B O1B C21B C23B -104.6(3) . . . . ?
Li1B O1B C21B C23B 46.8(4) . . . . ?
B3B O1B C21B C24B 136.8(3) . . . . ?
Li1B O1B C21B C24B -71.8(4) . . . . ?
B3B O1B C21B C22B 15.8(3) . . . . ?
Li1B O1B C21B C22B 167.2(3) . . . . ?
B3B O2B C22B C25B 146.9(2) . . . . ?
B3B O2B C22B C26B -95.1(3) . . . . ?
B3B O2B C22B C21B 24.1(3) . . . . ?
O1B C21B C22B O2B -23.4(3) . . . . ?
C23B C21B C22B O2B 92.7(3) . . . . ?
C24B C21B C22B O2B -139.6(3) . . . . ?
O1B C21B C22B C25B -142.4(2) . . . . ?
C23B C21B C22B C25B -26.3(4) . . . . ?
C24B C21B C22B C25B 101.4(3) . . . . ?
O1B C21B C22B C26B 90.0(3) . . . . ?
C23B C21B C22B C26B -153.9(3) . . . . ?
C24B C21B C22B C26B -26.2(4) . . . . ?
C35B O31B C32B C33B -8.1(11) . . . . ?
Li1B O31B C32B C33B -178.5(10) . . . . ?
C35B O31B C32B C33' 36.3(7) . . . . ?
Li1B O31B C32B C33' -134.1(7) . . . . ?
O31B C32B C33B C34B 33.1(12) . . . . ?
O31B C32B C33' C34B -35.3(10) . . . . ?
C32B C33' C34B C35B 20.8(11) . . . . ?
C32B C33B C34B C35B -45.8(10) . . . . ?
C33' C34B C35B O31B 1.9(8) . . . . ?
C33B C34B C35B O31B 41.5(7) . . . . ?
C32B O31B C35B C34B -25.4(5) . . . . ?
Li1B O31B C35B C34B 145.6(4) . . . . ?
C45B O41B C42B C43B -39.7(10) . . . . ?
Li1B O41B C42B C43B 143.4(5) . . . . ?
C45B O41B C42" C43B 4(2) . . . . ?
Li1B O41B C42" C43B 159.2(9) . . . . ?
O41B C42" C43B C44B -11(2) . . . . ?
O41B C42B C43B C44B 32.8(10) . . . . ?
C42" C43B C44B C45B 13.1(14) . . . . ?
C42B C43B C44B C45B -13.3(7) . . . . ?
C42B O41B C45B C44B 31.1(7) . . . . ?
C42" O41B C45B C44B 4.0(14) . . . . ?
Li1B O41B C45B C44B -151.5(3) . . . . ?
C43B C44B C45B O41B -10.3(4) . . . . ?
C1C B1C B3C O2C -174.5(3) . . . . ?
C11C B1C B3C O2C 62.9(4) . . . . ?
C7C B1C B3C O2C -54.4(4) . . . . ?
C1C B1C B3C O1C 2.7(4) . . . . ?
C11C B1C B3C O1C -119.9(3) . . . . ?
C7C B1C B3C O1C 122.9(3) . . . . ?
C1C B1C B3C Li1C 6.3(3) . . . . ?
C11C B1C B3C Li1C -116.3(2) . . . . ?
C7C B1C B3C Li1C 126.5(2) . . . . ?
O2C B3C O1C C21C 6.8(3) . . . . ?
B1C B3C O1C C21C -170.8(3) . . . . ?
Li1C B3C O1C C21C -176.8(3) . . . . ?
O2C B3C O1C Li1C -176.4(3) . . . . ?
B1C B3C O1C Li1C 6.0(4) . . . . ?
O1C B3C O2C C22C 10.7(4) . . . . ?
B1C B3C O2C C22C -171.7(3) . . . . ?
Li1C B3C O2C C22C 6.8(6) . . . . ?
C11C B1C C1C C6C -171.7(3) . . . . ?
C7C B1C C1C C6C -48.5(4) . . . . ?
B3C B1C C1C C6C 68.9(4) . . . . ?
C11C B1C C1C C2C 8.3(4) . . . . ?
C7C B1C C1C C2C 131.4(3) . . . . ?
B3C B1C C1C C2C -111.1(3) . . . . ?
C11C B1C C1C Li1C 112.5(2) . . . . ?
C7C B1C C1C Li1C -124.4(2) . . . . ?
B3C B1C C1C Li1C -6.9(3) . . . . ?
C6C C1C C2C C3C 0.5(4) . . . . ?
B1C C1C C2C C3C -179.4(3) . . . . ?
Li1C C1C C2C C3C 75.2(3) . . . . ?
C6C C1C C2C B2C 178.4(3) . . . . ?
B1C C1C C2C B2C -1.5(4) . . . . ?
Li1C C1C C2C B2C -106.9(3) . . . . ?
C12C B2C C2C C3C 171.3(3) . . . . ?
C17C B2C C2C C3C -8.0(5) . . . . ?
C12C B2C C2C C1C -6.6(4) . . . . ?
C17C B2C C2C C1C 174.2(3) . . . . ?
C1C C2C C3C C4C 1.0(5) . . . . ?
B2C C2C C3C C4C -176.9(3) . . . . ?
C2C C3C C4C C5C -1.9(6) . . . . ?
C3C C4C C5C C6C 1.4(6) . . . . ?
C4C C5C C6C C1C 0.1(6) . . . . ?
C4C C5C C6C Li1C -77.5(4) . . . . ?
C2C C1C C6C C5C -1.1(5) . . . . ?
B1C C1C C6C C5C 178.9(3) . . . . ?
Li1C C1C C6C C5C -90.4(3) . . . . ?
C2C C1C C6C Li1C 89.3(3) . . . . ?
B1C C1C C6C Li1C -90.8(3) . . . . ?
C1C B1C C11C C16C 173.0(2) . . . . ?
C7C B1C C11C C16C 49.5(4) . . . . ?
B3C B1C C11C C16C -65.1(3) . . . . ?
C1C B1C C11C C12C -7.7(4) . . . . ?
C7C B1C C11C C12C -131.1(3) . . . . ?
B3C B1C C11C C12C 114.2(3) . . . . ?
C16C C11C C12C C13C -1.8(4) . . . . ?
B1C C11C C12C C13C 178.8(3) . . . . ?
C16C C11C C12C B2C 179.8(3) . . . . ?
B1C C11C C12C B2C 0.4(4) . . . . ?
C2C B2C C12C C13C -171.2(3) . . . . ?
C17C B2C C12C C13C 8.0(4) . . . . ?
C2C B2C C12C C11C 7.1(4) . . . . ?
C17C B2C C12C C11C -173.6(3) . . . . ?
C11C C12C C13C C14C -0.4(4) . . . . ?
B2C C12C C13C C14C 178.0(3) . . . . ?
C12C C13C C14C C15C 2.7(5) . . . . ?
C13C C14C C15C C16C -2.7(5) . . . . ?
C14C C15C C16C C11C 0.4(5) . . . . ?
C12C C11C C16C C15C 1.8(4) . . . . ?
B1C C11C C16C C15C -178.7(3) . . . . ?
B3C O1C C21C C23C -141.8(3) . . . . ?
Li1C O1C C21C C23C 42.1(4) . . . . ?
B3C O1C C21C C24C 99.2(3) . . . . ?
Li1C O1C C21C C24C -76.9(4) . . . . ?
B3C O1C C21C C22C -19.7(3) . . . . ?
Li1C O1C C21C C22C 164.3(3) . . . . ?
B3C O2C C22C C25C -146.4(3) . . . . ?
B3C O2C C22C C26C 95.9(3) . . . . ?
B3C O2C C22C C21C -22.5(3) . . . . ?
O1C C21C C22C O2C 24.7(3) . . . . ?
C23C C21C C22C O2C 142.6(3) . . . . ?
C24C C21C C22C O2C -89.5(3) . . . . ?
O1C C21C C22C C25C 145.0(3) . . . . ?
C23C C21C C22C C25C -97.1(4) . . . . ?
C24C C21C C22C C25C 30.9(4) . . . . ?
O1C C21C C22C C26C -88.9(3) . . . . ?
C23C C21C C22C C26C 29.0(4) . . . . ?
C24C C21C C22C C26C 157.0(3) . . . . ?
C35C O31C C32C C33C 30.6(4) . . . . ?
Li1C O31C C32C C33C -143.0(3) . . . . ?
O31C C32C C33C C34C -28.3(4) . . . . ?
C32C C33C C34C C35C 16.0(5) . . . . ?
C32C O31C C35C C34C -20.5(4) . . . . ?
Li1C O31C C35C C34C 152.9(3) . . . . ?
C33C C34C C35C O31C 2.0(5) . . . . ?
C45C O41C C42C C43C -6.2(6) . . . . ?
Li1C O41C C42C C43C 158.1(4) . . . . ?
O41C C42C C43C C44C -3.9(6) . . . . ?
C42C C43C C44C C45C 11.7(5) . . . . ?
C42C O41C C45C C44C 13.7(4) . . . . ?
Li1C O41C C45C C44C -151.5(3) . . . . ?
C43C C44C C45C O41C -15.6(4) . . . . ?
C1D B1D B3D O2D -159.3(3) . . . . ?
C11D B1D B3D O2D 79.9(4) . . . . ?
C7D B1D B3D O2D -37.6(4) . . . . ?
C1D B1D B3D O1D 21.3(4) . . . . ?
C11D B1D B3D O1D -99.4(3) . . . . ?
C7D B1D B3D O1D 143.1(3) . . . . ?
O2D B3D O1D C21D 9.6(3) . . . . ?
B1D B3D O1D C21D -170.9(3) . . . . ?
O2D B3D O1D Li1D -177.8(2) . . . . ?
B1D B3D O1D Li1D 1.6(4) . . . . ?
O1D B3D O2D C22D 11.2(3) . . . . ?
B1D B3D O2D C22D -168.2(3) . . . . ?
C11D B1D C1D C6D -166.1(3) . . . . ?
C7D B1D C1D C6D -41.3(4) . . . . ?
B3D B1D C1D C6D 77.2(3) . . . . ?
C11D B1D C1D C2D 14.8(4) . . . . ?
C7D B1D C1D C2D 139.6(3) . . . . ?
B3D B1D C1D C2D -101.9(3) . . . . ?
C11D B1D C1D Li1D 92.5(2) . . . . ?
C7D B1D C1D Li1D -142.7(2) . . . . ?
B3D B1D C1D Li1D -24.3(3) . . . . ?
C6D C1D C2D C3D -1.6(4) . . . . ?
B1D C1D C2D C3D 177.5(3) . . . . ?
Li1D C1D C2D C3D 87.5(3) . . . . ?
C6D C1D C2D B2D 172.3(3) . . . . ?
B1D C1D C2D B2D -8.6(4) . . . . ?
Li1D C1D C2D B2D -98.6(3) . . . . ?
C6D C1D C2D Li1D -89.0(3) . . . . ?
B1D C1D C2D Li1D 90.1(3) . . . . ?
C12D B2D C2D C1D -3.6(4) . . . . ?
C17D B2D C2D C1D -178.3(3) . . . . ?
C12D B2D C2D C3D 170.2(3) . . . . ?
C17D B2D C2D C3D -4.5(4) . . . . ?
C12D B2D C2D Li1D -83.7(3) . . . . ?
C17D B2D C2D Li1D 101.6(3) . . . . ?
C1D C2D C3D C4D 3.0(5) . . . . ?
B2D C2D C3D C4D -170.9(3) . . . . ?
Li1D C2D C3D C4D 77.7(3) . . . . ?
C2D C3D C4D C5D -1.9(5) . . . . ?
C3D C4D C5D C6D -0.5(5) . . . . ?
C4D C5D C6D C1D 1.9(5) . . . . ?
C2D C1D C6D C5D -0.8(4) . . . . ?
B1D C1D C6D C5D -179.9(3) . . . . ?
Li1D C1D C6D C5D -77.2(3) . . . . ?
C1D B1D C11D C16D 169.4(2) . . . . ?
C7D B1D C11D C16D 43.3(4) . . . . ?
B3D B1D C11D C16D -72.4(3) . . . . ?
C1D B1D C11D C12D -9.9(4) . . . . ?
C7D B1D C11D C12D -136.0(3) . . . . ?
B3D B1D C11D C12D 108.4(3) . . . . ?
C16D C11D C12D C13D -1.8(4) . . . . ?
B1D C11D C12D C13D 177.5(3) . . . . ?
C16D C11D C12D B2D 179.8(3) . . . . ?
B1D C11D C12D B2D -0.9(4) . . . . ?
C2D B2D C12D C11D 8.3(4) . . . . ?
C17D B2D C12D C11D -177.0(3) . . . . ?
C2D B2D C12D C13D -170.0(3) . . . . ?
C17D B2D C12D C13D 4.6(5) . . . . ?
C11D C12D C13D C14D 0.2(5) . . . . ?
B2D C12D C13D C14D 178.6(3) . . . . ?
C12D C13D C14D C15D 0.8(5) . . . . ?
C13D C14D C15D C16D -0.1(6) . . . . ?
C14D C15D C16D C11D -1.6(5) . . . . ?
C12D C11D C16D C15D 2.6(4) . . . . ?
B1D C11D C16D C15D -176.8(3) . . . . ?
B3D O1D C21D C23D -147.2(3) . . . . ?
Li1D O1D C21D C23D 41.8(4) . . . . ?
B3D O1D C21D C24D 93.4(3) . . . . ?
Li1D O1D C21D C24D -77.5(4) . . . . ?
B3D O1D C21D C22D -24.6(3) . . . . ?
Li1D O1D C21D C22D 164.5(3) . . . . ?
B3D O2D C22D C25D -148.2(3) . . . . ?
B3D O2D C22D C26D 92.4(3) . . . . ?
B3D O2D C22D C21D -25.9(3) . . . . ?
O1D C21D C22D O2D 29.7(3) . . . . ?
C23D C21D C22D O2D 148.6(3) . . . . ?
C24D C21D C22D O2D -83.8(3) . . . . ?
O1D C21D C22D C25D 147.6(3) . . . . ?
C23D C21D C22D C25D -93.5(4) . . . . ?
C24D C21D C22D C25D 34.1(4) . . . . ?
O1D C21D C22D C26D -84.9(3) . . . . ?
C23D C21D C22D C26D 34.0(4) . . . . ?
C24D C21D C22D C26D 161.6(3) . . . . ?
C35D O31D C32D C33D -30.3(4) . . . . ?
Li1D O31D C32D C33D 138.4(3) . . . . ?
O31D C32D C33D C34' 39.2(8) . . . . ?
O31D C32D C33D C34D 15.3(10) . . . . ?
C32D C33D C34D C35D 4.1(15) . . . . ?
C32D C33D C34' C35D -33.1(12) . . . . ?
C32D O31D C35D C34' 9.1(8) . . . . ?
Li1D O31D C35D C34' -159.8(8) . . . . ?
C32D O31D C35D C34D 33.7(10) . . . . ?
Li1D O31D C35D C34D -135.1(9) . . . . ?
C33D C34' C35D O31D 15.9(13) . . . . ?
C33D C34D C35D O31D -22.3(14) . . . . ?
C45D O41D C42D C43D -43.8(9) . . . . ?
Li1D O41D C42D C43D 148.9(4) . . . . ?
C45D O41D C42Y C43D 0.2(14) . . . . ?
Li1D O41D C42Y C43D 165.0(7) . . . . ?
O41D C42Y C43D C44D -11.3(14) . . . . ?
O41D C42D C43D C44D 32.3(9) . . . . ?
C42Y C43D C44D C45D 17.8(10) . . . . ?
C42D C43D C44D C45D -9.1(6) . . . . ?
C42D O41D C45D C44D 38.7(7) . . . . ?
C42Y O41D C45D C44D 11.1(9) . . . . ?
Li1D O41D C45D C44D -153.2(3) . . . . ?
C43D C44D C45D O41D -17.5(4) . . . . ?
C11E B1E B3E O2E 69.3(4) . . . . ?
C1E B1E B3E O2E -166.8(3) . . . . ?
C7E B1E B3E O2E -47.7(4) . . . . ?
C11E B1E B3E O1E -113.0(3) . . . . ?
C1E B1E B3E O1E 10.9(4) . . . . ?
C7E B1E B3E O1E 130.0(3) . . . . ?
C11E B1E B3E Li1E -112.3(2) . . . . ?
C1E B1E B3E Li1E 11.6(3) . . . . ?
C7E B1E B3E Li1E 130.7(2) . . . . ?
O2E B3E O1E C21E 7.7(4) . . . . ?
B1E B3E O1E C21E -170.3(3) . . . . ?
Li1E B3E O1E C21E -171.4(3) . . . . ?
O2E B3E O1E Li1E 179.1(3) . . . . ?
B1E B3E O1E Li1E 1.1(4) . . . . ?
O1E B3E O2E C22E 11.4(4) . . . . ?
B1E B3E O2E C22E -170.6(3) . . . . ?
Li1E B3E O2E C22E 12.4(6) . . . . ?
C11E B1E C1E C6E -169.1(3) . . . . ?
C7E B1E C1E C6E -46.7(4) . . . . ?
B3E B1E C1E C6E 69.7(4) . . . . ?
C11E B1E C1E C2E 9.2(4) . . . . ?
C7E B1E C1E C2E 131.7(3) . . . . ?
B3E B1E C1E C2E -111.9(3) . . . . ?
C11E B1E C1E Li1E 108.5(2) . . . . ?
C7E B1E C1E Li1E -129.0(2) . . . . ?
B3E B1E C1E Li1E -12.6(3) . . . . ?
C6E C1E C2E C3E 0.9(4) . . . . ?
B1E C1E C2E C3E -177.5(3) . . . . ?
Li1E C1E C2E C3E 81.2(3) . . . . ?
C6E C1E C2E B2E 178.2(3) . . . . ?
B1E C1E C2E B2E -0.2(4) . . . . ?
Li1E C1E C2E B2E -101.5(3) . . . . ?
C12E B2E C2E C1E -9.6(4) . . . . ?
C17E B2E C2E C1E 172.3(3) . . . . ?
C12E B2E C2E C3E 167.6(3) . . . . ?
C17E B2E C2E C3E -10.4(4) . . . . ?
C1E C2E C3E C4E 0.9(5) . . . . ?
B2E C2E C3E C4E -176.4(3) . . . . ?
C2E C3E C4E C5E -2.1(6) . . . . ?
C3E C4E C5E C6E 1.4(6) . . . . ?
C4E C5E C6E C1E 0.4(5) . . . . ?
C4E C5E C6E Li1E -72.4(4) . . . . ?
C2E C1E C6E C5E -1.5(5) . . . . ?
B1E C1E C6E C5E 176.9(3) . . . . ?
Li1E C1E C6E C5E -90.5(3) . . . . ?
C2E C1E C6E Li1E 89.0(3) . . . . ?
B1E C1E C6E Li1E -92.5(3) . . . . ?
C1E B1E C11E C16E 170.8(3) . . . . ?
C7E B1E C11E C16E 48.4(4) . . . . ?
B3E B1E C11E C16E -65.6(3) . . . . ?
C1E B1E C11E C12E -9.3(4) . . . . ?
C7E B1E C11E C12E -131.7(3) . . . . ?
B3E B1E C11E C12E 114.3(3) . . . . ?
C16E C11E C12E C13E -2.4(4) . . . . ?
B1E C11E C12E C13E 177.7(3) . . . . ?
C16E C11E C12E B2E -179.7(3) . . . . ?
B1E C11E C12E B2E 0.4(4) . . . . ?
C2E B2E C12E C13E -167.7(3) . . . . ?
C17E B2E C12E C13E 10.4(5) . . . . ?
C2E B2E C12E C11E 9.5(4) . . . . ?
C17E B2E C12E C11E -172.4(3) . . . . ?
C11E C12E C13E C14E 0.2(5) . . . . ?
B2E C12E C13E C14E 177.5(3) . . . . ?
C12E C13E C14E C15E 0.8(6) . . . . ?
C13E C14E C15E C16E 0.5(6) . . . . ?
C14E C15E C16E C11E -2.9(6) . . . . ?
C12E C11E C16E C15E 3.8(5) . . . . ?
B1E C11E C16E C15E -176.3(3) . . . . ?
B3E O1E C21E C23E -143.7(3) . . . . ?
Li1E O1E C21E C23E 47.4(4) . . . . ?
B3E O1E C21E C24E 97.7(3) . . . . ?
Li1E O1E C21E C24E -71.1(4) . . . . ?
B3E O1E C21E C22E -21.9(3) . . . . ?
Li1E O1E C21E C22E 169.3(3) . . . . ?
B3E O2E C22E C26E 94.8(3) . . . . ?
B3E O2E C22E C25E -146.7(3) . . . . ?
B3E O2E C22E C21E -24.6(3) . . . . ?
O1E C21E C22E O2E 27.1(3) . . . . ?
C23E C21E C22E O2E 145.1(3) . . . . ?
C24E C21E C22E O2E -86.9(3) . . . . ?
O1E C21E C22E C26E -87.7(3) . . . . ?
C23E C21E C22E C26E 30.3(4) . . . . ?
C24E C21E C22E C26E 158.3(3) . . . . ?
O1E C21E C22E C25E 145.9(3) . . . . ?
C23E C21E C22E C25E -96.0(4) . . . . ?
C24E C21E C22E C25E 31.9(4) . . . . ?
C35E O31E C32E C33E 17.8(4) . . . . ?
Li1E O31E C32E C33E -151.6(3) . . . . ?
O31E C32E C33E C34E -6.8(6) . . . . ?
C32E C33E C34E C35E -6.5(6) . . . . ?
C32E O31E C35E C34E -22.2(5) . . . . ?
Li1E O31E C35E C34E 147.6(4) . . . . ?
C33E C34E C35E O31E 17.6(6) . . . . ?
C45E O41E C42E C43E -5.0(4) . . . . ?
Li1E O41E C42E C43E 163.6(3) . . . . ?
O41E C42E C43E C44E -10.8(4) . . . . ?
C42E C43E C44E C45E 21.4(4) . . . . ?
C42E O41E C45E C44E 19.0(4) . . . . ?
Li1E O41E C45E C44E -150.1(3) . . . . ?
C43E C44E C45E O41E -24.9(4) . . . . ?
C11F B1F B3F O2F 76.5(4) . . . . ?
C1F B1F B3F O2F -161.1(3) . . . . ?
C7F B1F B3F O2F -41.9(4) . . . . ?
C11F B1F B3F O1F -105.6(3) . . . . ?
C1F B1F B3F O1F 16.8(4) . . . . ?
C7F B1F B3F O1F 136.0(3) . . . . ?
C11F B1F B3F Li1F -107.7(2) . . . . ?
C1F B1F B3F Li1F 14.6(3) . . . . ?
C7F B1F B3F Li1F 133.8(2) . . . . ?
O2F B3F O1F C21F 6.7(3) . . . . ?
B1F B3F O1F C21F -171.4(3) . . . . ?
Li1F B3F O1F C21F -168.0(3) . . . . ?
O2F B3F O1F Li1F 174.7(3) . . . . ?
B1F B3F O1F Li1F -3.5(4) . . . . ?
O1F B3F O2F C22F 12.8(4) . . . . ?
B1F B3F O2F C22F -169.0(3) . . . . ?
Li1F B3F O2F C22F 18.9(6) . . . . ?
C11F B1F C1F C6F -169.8(3) . . . . ?
C7F B1F C1F C6F -45.9(4) . . . . ?
B3F B1F C1F C6F 71.2(3) . . . . ?
C11F B1F C1F C2F 9.5(4) . . . . ?
C7F B1F C1F C2F 133.4(3) . . . . ?
B3F B1F C1F C2F -109.4(3) . . . . ?
C11F B1F C1F Li1F 102.7(2) . . . . ?
C7F B1F C1F Li1F -133.4(2) . . . . ?
B3F B1F C1F Li1F -16.2(3) . . . . ?
C6F C1F C2F C3F -0.2(4) . . . . ?
B1F C1F C2F C3F -179.6(3) . . . . ?
Li1F C1F C2F C3F 81.6(3) . . . . ?
C6F C1F C2F B2F 176.2(3) . . . . ?
B1F C1F C2F B2F -3.1(4) . . . . ?
Li1F C1F C2F B2F -101.9(3) . . . . ?
C12F B2F C2F C1F -6.4(4) . . . . ?
C17F B2F C2F C1F 177.8(3) . . . . ?
C12F B2F C2F C3F 170.0(3) . . . . ?
C17F B2F C2F C3F -5.9(5) . . . . ?
C1F C2F C3F C4F 1.4(5) . . . . ?
B2F C2F C3F C4F -175.0(3) . . . . ?
C2F C3F C4F C5F -1.5(5) . . . . ?
C3F C4F C5F C6F 0.5(6) . . . . ?
C4F C5F C6F C1F 0.7(5) . . . . ?
C4F C5F C6F Li1F -66.6(4) . . . . ?
C2F C1F C6F C5F -0.8(5) . . . . ?
B1F C1F C6F C5F 178.6(3) . . . . ?
Li1F C1F C6F C5F -85.3(3) . . . . ?
C2F C1F C6F Li1F 84.5(3) . . . . ?
B1F C1F C6F Li1F -96.1(3) . . . . ?
C1F B1F C11F C16F 171.8(2) . . . . ?
C7F B1F C11F C16F 48.4(4) . . . . ?
B3F B1F C11F C16F -67.2(3) . . . . ?
C1F B1F C11F C12F -7.1(4) . . . . ?
C7F B1F C11F C12F -130.5(3) . . . . ?
B3F B1F C11F C12F 113.9(3) . . . . ?
C16F C11F C12F C13F -2.3(4) . . . . ?
B1F C11F C12F C13F 176.6(3) . . . . ?
C16F C11F C12F B2F 179.5(3) . . . . ?
B1F C11F C12F B2F -1.6(4) . . . . ?
C2F B2F C12F C13F -169.4(3) . . . . ?
C17F B2F C12F C13F 6.4(5) . . . . ?
C2F B2F C12F C11F 8.8(4) . . . . ?
C17F B2F C12F C11F -175.4(3) . . . . ?
C11F C12F C13F C14F 0.0(5) . . . . ?
B2F C12F C13F C14F 178.2(3) . . . . ?
C12F C13F C14F C15F 1.4(6) . . . . ?
C13F C14F C15F C16F -0.3(6) . . . . ?
C14F C15F C16F C11F -2.1(5) . . . . ?
C12F C11F C16F C15F 3.4(5) . . . . ?
B1F C11F C16F C15F -175.5(3) . . . . ?
B3F O1F C21F C23F -143.1(3) . . . . ?
Li1F O1F C21F C23F 52.2(4) . . . . ?
B3F O1F C21F C24F 98.2(3) . . . . ?
Li1F O1F C21F C24F -66.4(4) . . . . ?
B3F O1F C21F C22F -21.7(3) . . . . ?
Li1F O1F C21F C22F 173.7(3) . . . . ?
B3F O2F C22F C26F 93.9(3) . . . . ?
B3F O2F C22F C25F -146.3(3) . . . . ?
B3F O2F C22F C21F -25.6(3) . . . . ?
O1F C21F C22F O2F 27.6(3) . . . . ?
C23F C21F C22F O2F 145.2(3) . . . . ?
C24F C21F C22F O2F -87.0(3) . . . . ?
O1F C21F C22F C26F -87.8(3) . . . . ?
C23F C21F C22F C26F 29.8(4) . . . . ?
C24F C21F C22F C26F 157.6(3) . . . . ?
O1F C21F C22F C25F 144.6(3) . . . . ?
C23F C21F C22F C25F -97.8(4) . . . . ?
C24F C21F C22F C25F 30.0(4) . . . . ?
C35F O31F C32F C33F 17.7(15) . . . . ?
Li1F O31F C32F C33F -160.6(12) . . . . ?
O31F C32F C33F C34F 12(2) . . . . ?
C35F O31F C32" C33" 15.7(10) . . . . ?
Li1F O31F C32" C33" -147.3(6) . . . . ?
O31F C32" C33" C34F 1.5(10) . . . . ?
C32F C33F C34F C35F -34.9(17) . . . . ?
C32" C33" C34F C35F -17.5(9) . . . . ?
C32F O31F C35F C34F -42.8(10) . . . . ?
C32" O31F C35F C34F -27.5(9) . . . . ?
Li1F O31F C35F C34F 135.8(3) . . . . ?
C33F C34F C35F O31F 48.2(11) . . . . ?
C33" C34F C35F O31F 27.2(8) . . . . ?
C45F O41F C42F C43F -9.5(4) . . . . ?
Li1F O41F C42F C43F 161.9(3) . . . . ?
O41F C42F C43F C44F -9.4(4) . . . . ?
C42F C43F C44F C45F 23.1(4) . . . . ?
C42F O41F C45F C44F 24.7(4) . . . . ?
Li1F O41F C45F C44F -147.0(3) . . . . ?
C43F C44F C45F O41F -29.4(4) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_wa2944
_database_code_depnum_ccdc_archive 'CCDC 2207518'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT359_wa2944              
;
PROBLEM: Long   (X,Y,Z)-B-H Distance  B1       - H1             1.29 Ang.  
RESPONSE: The position of this atom was refined freely without any 
constraints on either geometry or Uiso.
;
_vrf_PLAT910_wa2944              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: These reflections are hidden behind the beamstop.
;
# 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         'C16 H32 Li O8, C14 H15 B2, 0.5(C6 H6)'
_chemical_formula_sum            'C33 H50 B2 Li O8'
_chemical_formula_weight         603.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5527(5)
_cell_length_b                   12.4941(7)
_cell_length_c                   16.5866(11)
_cell_angle_alpha                75.533(5)
_cell_angle_beta                 75.852(5)
_cell_angle_gamma                84.925(5)
_cell_volume                     1663.45(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20627
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      26.16

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18475
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6225
_reflns_number_gt                4434
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+1.1742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6225
_refine_ls_number_parameters     503
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.225
_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
B1 B 0.6987(3) 0.6880(2) 0.29376(18) 0.0370(6) Uani 1 1 d . . . . .
H1 H 0.752(2) 0.7337(17) 0.3432(13) 0.029(6) Uiso 1 1 d . . . . .
B2 B 0.4883(3) 0.7159(2) 0.16359(18) 0.0366(6) Uani 1 1 d . . . . .
C1 C 0.5085(3) 0.66446(18) 0.32193(15) 0.0347(5) Uani 1 1 d . . . . .
C2 C 0.4124(3) 0.67434(18) 0.26124(15) 0.0328(5) Uani 1 1 d . . . . .
C3 C 0.2480(3) 0.64726(19) 0.29103(16) 0.0397(6) Uani 1 1 d . . . . .
H3 H 0.184562 0.652720 0.250395 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1760(3) 0.6131(2) 0.37705(17) 0.0445(6) Uani 1 1 d . . . . .
H4 H 0.064686 0.596905 0.395326 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2695(3) 0.6031(2) 0.43601(17) 0.0481(7) Uani 1 1 d . . . . .
H5 H 0.222304 0.579146 0.495406 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4309(3) 0.6277(2) 0.40893(16) 0.0434(6) Uani 1 1 d . . . . .
H6 H 0.492503 0.619489 0.450754 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7994(3) 0.5687(2) 0.30565(18) 0.0477(7) Uani 1 1 d . . . . .
H7A H 0.766744 0.526461 0.365115 0.072 Uiso 1 1 calc R U . . .
H7B H 0.775967 0.526720 0.267531 0.072 Uiso 1 1 calc R U . . .
H7C H 0.915262 0.581818 0.291375 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7545(3) 0.75548(17) 0.19571(15) 0.0332(5) Uani 1 1 d . . . . .
C12 C 0.6595(3) 0.76491(18) 0.13493(15) 0.0336(5) Uani 1 1 d . . . . .
C13 C 0.7225(3) 0.8200(2) 0.04910(16) 0.0435(6) Uani 1 1 d . . . . .
H13 H 0.659669 0.825095 0.008253 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8719(3) 0.8667(2) 0.02255(18) 0.0509(7) Uani 1 1 d . . . . .
H14 H 0.910694 0.904151 -0.035503 0.061 Uiso 1 1 calc R U . . .
C15 C 0.9652(3) 0.8582(2) 0.08162(18) 0.0490(7) Uani 1 1 d . . . . .
H15 H 1.068490 0.890054 0.064257 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9072(3) 0.80342(19) 0.16584(17) 0.0408(6) Uani 1 1 d . . . . .
H16 H 0.973233 0.797820 0.205289 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3917(3) 0.7117(3) 0.09449(17) 0.0547(7) Uani 1 1 d . . . . .
H17A H 0.360270 0.787057 0.067684 0.082 Uiso 1 1 calc R U . . .
H17B H 0.294892 0.668325 0.122261 0.082 Uiso 1 1 calc R U . . .
H17C H 0.460151 0.677208 0.050687 0.082 Uiso 1 1 calc R U . . .
Li1 Li 0.3459(5) 0.1574(3) 0.2912(2) 0.0331(8) Uani 1 1 d . . . . .
O21 O 0.4609(2) 0.10358(14) 0.16080(12) 0.0494(5) Uani 1 1 d D . . . .
O22 O 0.1933(2) 0.01808(14) 0.28560(12) 0.0504(5) Uani 1 1 d D . . . .
O23 O 0.3605(2) 0.00515(14) 0.40967(12) 0.0489(5) Uani 1 1 d D . . . .
O24 O 0.6300(2) 0.09336(15) 0.28538(12) 0.0518(5) Uani 1 1 d D . . . .
C21 C 0.3947(4) 0.0044(2) 0.15836(19) 0.0568(8) Uani 1 1 d D . . . .
H21A H 0.447657 -0.060615 0.190109 0.068 Uiso 1 1 calc R U . . .
H21B H 0.411012 -0.001654 0.098467 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2199(4) 0.0093(2) 0.19876(19) 0.0595(8) Uani 1 1 d D . . . .
H22A H 0.168320 0.073836 0.165719 0.071 Uiso 1 1 calc R U . . .
H22B H 0.169158 -0.058243 0.197357 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2013(4) -0.0849(2) 0.3453(2) 0.0588(8) Uani 1 1 d D . . . .
H23A H 0.293343 -0.130956 0.322121 0.071 Uiso 1 1 calc R U . . .
H23B H 0.100869 -0.125507 0.356872 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2227(4) -0.0606(2) 0.42521(18) 0.0551(8) Uani 1 1 d D . . . .
H24A H 0.124939 -0.021018 0.450618 0.066 Uiso 1 1 calc R U . . .
H24B H 0.235266 -0.131075 0.466925 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5088(4) -0.0565(2) 0.4016(2) 0.0604(8) Uani 1 1 d D . . . .
H25A H 0.514408 -0.105208 0.362105 0.073 Uiso 1 1 calc R U . . .
H25B H 0.518924 -0.103024 0.458002 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6399(4) 0.0246(3) 0.36722(19) 0.0604(8) Uani 1 1 d D . . . .
H26A H 0.633522 0.071758 0.407920 0.072 Uiso 1 1 calc R U . . .
H26B H 0.745556 -0.015623 0.362050 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6990(4) 0.0419(3) 0.21693(19) 0.0583(8) Uani 1 1 d D . . . .
H27A H 0.670225 -0.036865 0.233260 0.070 Uiso 1 1 calc R U . . .
H27B H 0.817966 0.045999 0.202793 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6336(3) 0.1020(2) 0.14156(18) 0.0570(8) Uani 1 1 d D . . . .
H28A H 0.671108 0.178927 0.122989 0.068 Uiso 1 1 calc R U . . .
H28B H 0.676290 0.065734 0.093592 0.068 Uiso 1 1 calc R U . . .
O31 O 0.4016(2) 0.25506(14) 0.38266(12) 0.0487(5) Uani 1 1 d D . . . .
O32 O 0.4645(2) 0.31850(14) 0.20615(13) 0.0515(5) Uani 1 1 d D . . . .
O33 O 0.1602(2) 0.25866(14) 0.21661(12) 0.0486(5) Uani 1 1 d D . . . .
O34 O 0.0914(2) 0.19691(14) 0.39327(12) 0.0457(4) Uani 1 1 d D . . . .
C31 C 0.5226(9) 0.3339(6) 0.3327(5) 0.064(2) Uani 0.619(6) 1 d D . P A 1
H31A H 0.627185 0.294481 0.317296 0.076 Uiso 0.619(6) 1 calc R U P A 1
H31B H 0.536357 0.385324 0.367015 0.076 Uiso 0.619(6) 1 calc R U P A 1
C32 C 0.4738(9) 0.3981(5) 0.2526(4) 0.0618(18) Uani 0.619(6) 1 d D . P A 1
H32A H 0.367924 0.436428 0.266889 0.074 Uiso 0.619(6) 1 calc R U P A 1
H32B H 0.554884 0.453794 0.218858 0.074 Uiso 0.619(6) 1 calc R U P A 1
C33 C 0.3802(8) 0.3608(6) 0.1380(4) 0.0596(19) Uani 0.619(6) 1 d D . P A 1
H33A H 0.406752 0.312691 0.097009 0.072 Uiso 0.619(6) 1 calc R U P A 1
H33B H 0.417836 0.435880 0.106815 0.072 Uiso 0.619(6) 1 calc R U P A 1
C34 C 0.1999(7) 0.3658(5) 0.1717(4) 0.0585(16) Uani 0.619(6) 1 d D . P A 1
H34A H 0.169662 0.417606 0.209785 0.070 Uiso 0.619(6) 1 calc R U P A 1
H34B H 0.144355 0.390125 0.124069 0.070 Uiso 0.619(6) 1 calc R U P A 1
C35 C -0.0032(7) 0.2513(6) 0.2723(4) 0.0527(16) Uani 0.619(6) 1 d D . P A 1
H35A H -0.042387 0.175717 0.282633 0.063 Uiso 0.619(6) 1 calc R U P A 1
H35B H -0.076673 0.303612 0.242731 0.063 Uiso 0.619(6) 1 calc R U P A 1
C36 C -0.0088(8) 0.2769(5) 0.3563(4) 0.0496(16) Uani 0.619(6) 1 d D . P A 1
H36A H 0.031102 0.351857 0.347864 0.060 Uiso 0.619(6) 1 calc R U P A 1
H36B H -0.120075 0.272379 0.392219 0.060 Uiso 0.619(6) 1 calc R U P A 1
C37 C 0.1409(6) 0.2205(4) 0.4658(3) 0.0440(12) Uani 0.619(6) 1 d D . P A 1
H37A H 0.178404 0.150932 0.500507 0.053 Uiso 0.619(6) 1 calc R U P A 1
H37B H 0.047094 0.250550 0.502617 0.053 Uiso 0.619(6) 1 calc R U P A 1
C38 C 0.2722(8) 0.3012(5) 0.4357(5) 0.0494(18) Uani 0.619(6) 1 d D . P A 1
H38A H 0.234630 0.372367 0.403174 0.059 Uiso 0.619(6) 1 calc R U P A 1
H38B H 0.306738 0.314628 0.484993 0.059 Uiso 0.619(6) 1 calc R U P A 1
C31' C 0.4588(15) 0.3629(8) 0.3422(7) 0.053(3) Uani 0.381(6) 1 d D . P A 2
H31C H 0.525319 0.386211 0.375610 0.064 Uiso 0.381(6) 1 calc R U P A 2
H31D H 0.367300 0.416553 0.337180 0.064 Uiso 0.381(6) 1 calc R U P A 2
C32' C 0.5565(12) 0.3575(10) 0.2567(7) 0.063(3) Uani 0.381(6) 1 d D . P A 2
H32C H 0.596967 0.431915 0.225581 0.075 Uiso 0.381(6) 1 calc R U P A 2
H32D H 0.651036 0.307085 0.263088 0.075 Uiso 0.381(6) 1 calc R U P A 2
C33' C 0.3702(12) 0.3977(7) 0.1639(8) 0.059(3) Uani 0.381(6) 1 d D . P A 2
H33C H 0.438120 0.445716 0.112942 0.070 Uiso 0.381(6) 1 calc R U P A 2
H33D H 0.310125 0.444435 0.202148 0.070 Uiso 0.381(6) 1 calc R U P A 2
C34' C 0.2562(14) 0.3363(7) 0.1380(5) 0.052(2) Uani 0.381(6) 1 d D . P A 2
H34C H 0.317258 0.293471 0.097020 0.062 Uiso 0.381(6) 1 calc R U P A 2
H34D H 0.182073 0.389257 0.109463 0.062 Uiso 0.381(6) 1 calc R U P A 2
C35' C 0.0249(12) 0.3114(9) 0.2554(6) 0.059(3) Uani 0.381(6) 1 d D . P A 2
H35C H -0.058466 0.324222 0.221501 0.070 Uiso 0.381(6) 1 calc R U P A 2
H35D H 0.051959 0.383173 0.262948 0.070 Uiso 0.381(6) 1 calc R U P A 2
C36' C -0.0310(11) 0.2320(9) 0.3400(7) 0.054(3) Uani 0.381(6) 1 d D . P A 2
H36C H -0.068431 0.164962 0.329591 0.064 Uiso 0.381(6) 1 calc R U P A 2
H36D H -0.125124 0.266195 0.373556 0.064 Uiso 0.381(6) 1 calc R U P A 2
C37' C 0.1104(8) 0.2829(7) 0.4304(6) 0.043(2) Uani 0.381(6) 1 d D . P A 2
H37C H 0.021212 0.285503 0.480796 0.052 Uiso 0.381(6) 1 calc R U P A 2
H37D H 0.114904 0.355372 0.388590 0.052 Uiso 0.381(6) 1 calc R U P A 2
C38' C 0.2679(13) 0.2533(10) 0.4559(7) 0.051(3) Uani 0.381(6) 1 d D . P A 2
H38C H 0.287243 0.306193 0.487757 0.061 Uiso 0.381(6) 1 calc R U P A 2
H38D H 0.262000 0.178539 0.494548 0.061 Uiso 0.381(6) 1 calc R U P A 2
C41 C 1.1412(18) 0.533(3) -0.0559(11) 0.055(5) Uani 0.349(18) 1 d D U P B 1
H41 H 1.239278 0.554680 -0.096322 0.065 Uiso 0.349(18) 1 calc R U P B 1
C42 C 1.076(3) 0.5950(13) 0.0022(15) 0.046(4) Uani 0.349(18) 1 d D U P B 1
H42 H 1.127173 0.658237 0.004453 0.055 Uiso 0.349(18) 1 calc R U P B 1
C43 C 0.932(3) 0.560(2) 0.0569(10) 0.045(4) Uani 0.349(18) 1 d D U P B 1
H43 H 0.881048 0.602126 0.097197 0.054 Uiso 0.349(18) 1 calc R U P B 1
C41' C 1.1332(13) 0.5646(8) -0.0276(10) 0.054(3) Uani 0.651(18) 1 d D U P B 2
H41' H 1.225058 0.609641 -0.045576 0.065 Uiso 0.651(18) 1 calc R U P B 2
C42' C 1.004(2) 0.5861(7) 0.0351(9) 0.049(2) Uani 0.651(18) 1 d D U P B 2
H42' H 1.007548 0.647309 0.058897 0.059 Uiso 0.651(18) 1 calc R U P B 2
C43' C 0.8713(14) 0.5218(11) 0.0639(5) 0.051(2) Uani 0.651(18) 1 d D U P B 2
H43' H 0.784217 0.536698 0.108025 0.062 Uiso 0.651(18) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.609(4) . ?
B1 C1 1.611(4) . ?
B1 C7 1.647(4) . ?
B1 H1 1.29(2) . ?
B2 C12 1.555(4) . ?
B2 C2 1.562(4) . ?
B2 C17 1.581(4) . ?
C1 C6 1.410(3) . ?
C1 C2 1.424(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.409(3) . ?
C11 C12 1.419(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Li1 O22 2.299(4) . ?
Li1 O32 2.305(4) . ?
Li1 O31 2.323(4) . ?
Li1 O33 2.340(4) . ?
Li1 O21 2.381(4) . ?
Li1 O23 2.389(4) . ?
Li1 O24 2.477(4) . ?
Li1 O34 2.505(4) . ?
O21 C21 1.420(3) . ?
O21 C28 1.433(3) . ?
O22 C23 1.422(3) . ?
O22 C22 1.433(3) . ?
O23 C25 1.420(3) . ?
O23 C24 1.431(3) . ?
O24 C27 1.421(3) . ?
O24 C26 1.431(3) . ?
C21 C22 1.484(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.488(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.487(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.496(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O31 C38 1.412(7) . ?
O31 C31' 1.418(10) . ?
O31 C31 1.443(7) . ?
O31 C38' 1.447(10) . ?
O32 C33' 1.382(9) . ?
O32 C32 1.420(5) . ?
O32 C33 1.452(7) . ?
O32 C32' 1.467(9) . ?
O33 C35' 1.378(8) . ?
O33 C34 1.386(5) . ?
O33 C35 1.471(6) . ?
O33 C34' 1.517(9) . ?
O34 C36 1.382(5) . ?
O34 C37' 1.404(7) . ?
O34 C37 1.470(5) . ?
O34 C36' 1.498(9) . ?
C31 C32 1.504(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.508(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.494(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.484(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C31' C32' 1.474(11) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.491(11) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.498(11) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' C38' 1.498(11) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C41 C42 1.369(12) . ?
C41 C43 1.376(10) 2_765 ?
C41 H41 0.9500 . ?
C42 C43 1.369(11) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C41' C43' 1.368(7) 2_765 ?
C41' C42' 1.377(8) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.368(8) . ?
C42' H42' 0.9500 . ?
C43' H43' 0.9500 . ?

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
C11 B1 C1 112.7(2) . . ?
C11 B1 C7 108.4(2) . . ?
C1 B1 C7 108.6(2) . . ?
C11 B1 H1 110.3(9) . . ?
C1 B1 H1 115.3(9) . . ?
C7 B1 H1 100.7(10) . . ?
C12 B2 C2 119.0(2) . . ?
C12 B2 C17 120.1(2) . . ?
C2 B2 C17 120.9(2) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 B1 120.8(2) . . ?
C2 C1 B1 122.4(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 B2 121.0(2) . . ?
C1 C2 B2 120.1(2) . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 122.9(2) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 117.1(2) . . ?
C16 C11 B1 120.0(2) . . ?
C12 C11 B1 122.9(2) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 B2 121.1(2) . . ?
C11 C12 B2 119.9(2) . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 122.8(2) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O22 Li1 O32 140.54(19) . . ?
O22 Li1 O31 143.33(19) . . ?
O32 Li1 O31 73.32(12) . . ?
O22 Li1 O33 79.02(14) . . ?
O32 Li1 O33 71.82(13) . . ?
O31 Li1 O33 109.77(16) . . ?
O22 Li1 O21 72.57(13) . . ?
O32 Li1 O21 78.60(13) . . ?
O31 Li1 O21 141.98(18) . . ?
O33 Li1 O21 84.49(14) . . ?
O22 Li1 O23 71.67(12) . . ?
O32 Li1 O23 145.19(19) . . ?
O31 Li1 O23 81.66(14) . . ?
O33 Li1 O23 141.02(18) . . ?
O21 Li1 O23 109.69(15) . . ?
O22 Li1 O24 110.72(16) . . ?
O32 Li1 O24 82.72(13) . . ?
O31 Li1 O24 81.81(13) . . ?
O33 Li1 O24 146.77(18) . . ?
O21 Li1 O24 69.51(12) . . ?
O23 Li1 O24 69.88(12) . . ?
O22 Li1 O34 81.36(13) . . ?
O32 Li1 O34 111.33(16) . . ?
O31 Li1 O34 69.78(12) . . ?
O33 Li1 O34 69.45(12) . . ?
O21 Li1 O34 146.19(18) . . ?
O23 Li1 O34 81.04(13) . . ?
O24 Li1 O34 141.90(18) . . ?
C21 O21 C28 114.1(2) . . ?
C21 O21 Li1 111.81(18) . . ?
C28 O21 Li1 111.92(18) . . ?
C23 O22 C22 114.0(2) . . ?
C23 O22 Li1 116.89(19) . . ?
C22 O22 Li1 109.30(18) . . ?
C25 O23 C24 113.6(2) . . ?
C25 O23 Li1 114.92(18) . . ?
C24 O23 Li1 107.51(18) . . ?
C27 O24 C26 112.9(2) . . ?
C27 O24 Li1 114.00(18) . . ?
C26 O24 Li1 108.51(18) . . ?
O21 C21 C22 107.1(2) . . ?
O21 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O21 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
O22 C22 C21 111.3(2) . . ?
O22 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
O22 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O22 C23 C24 107.4(2) . . ?
O22 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O22 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O23 C24 C23 111.8(2) . . ?
O23 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O23 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O23 C25 C26 107.0(2) . . ?
O23 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O23 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
O24 C26 C25 112.1(2) . . ?
O24 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O24 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O24 C27 C28 107.6(2) . . ?
O24 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O24 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O21 C28 C27 112.0(2) . . ?
O21 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
O21 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C38 O31 C31 113.3(4) . . ?
C31' O31 C38' 112.8(6) . . ?
C38 O31 Li1 119.0(3) . . ?
C31' O31 Li1 114.7(5) . . ?
C31 O31 Li1 107.3(4) . . ?
C38' O31 Li1 111.4(5) . . ?
C32 O32 C33 112.8(4) . . ?
C33' O32 C32' 115.8(6) . . ?
C33' O32 Li1 118.3(5) . . ?
C32 O32 Li1 113.4(3) . . ?
C33 O32 Li1 108.5(3) . . ?
C32' O32 Li1 106.6(5) . . ?
C34 O33 C35 113.0(4) . . ?
C35' O33 C34' 111.4(6) . . ?
C35' O33 Li1 122.9(4) . . ?
C34 O33 Li1 116.8(3) . . ?
C35 O33 Li1 110.4(3) . . ?
C34' O33 Li1 107.0(4) . . ?
C36 O34 C37 114.8(3) . . ?
C37' O34 C36' 109.4(5) . . ?
C36 O34 Li1 114.0(3) . . ?
C37' O34 Li1 111.5(3) . . ?
C37 O34 Li1 106.2(2) . . ?
C36' O34 Li1 105.2(5) . . ?
O31 C31 C32 110.2(5) . . ?
O31 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O31 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O32 C32 C31 105.5(5) . . ?
O32 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O32 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?
O32 C33 C34 112.0(5) . . ?
O32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
O32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O33 C34 C33 104.9(5) . . ?
O33 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O33 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
O33 C35 C36 112.5(5) . . ?
O33 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
O33 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
O34 C36 C35 104.2(5) . . ?
O34 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O34 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
O34 C37 C38 111.1(5) . . ?
O34 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O34 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O31 C38 C37 107.1(5) . . ?
O31 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O31 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
O31 C31' C32' 106.5(8) . . ?
O31 C31' H31C 110.4 . . ?
C32' C31' H31C 110.4 . . ?
O31 C31' H31D 110.4 . . ?
C32' C31' H31D 110.4 . . ?
H31C C31' H31D 108.6 . . ?
O32 C32' C31' 112.3(8) . . ?
O32 C32' H32C 109.1 . . ?
C31' C32' H32C 109.1 . . ?
O32 C32' H32D 109.1 . . ?
C31' C32' H32D 109.1 . . ?
H32C C32' H32D 107.9 . . ?
O32 C33' C34' 106.3(7) . . ?
O32 C33' H33C 110.5 . . ?
C34' C33' H33C 110.5 . . ?
O32 C33' H33D 110.5 . . ?
C34' C33' H33D 110.5 . . ?
H33C C33' H33D 108.7 . . ?
C33' C34' O33 109.5(7) . . ?
C33' C34' H34C 109.8 . . ?
O33 C34' H34C 109.8 . . ?
C33' C34' H34D 109.8 . . ?
O33 C34' H34D 109.8 . . ?
H34C C34' H34D 108.2 . . ?
O33 C35' C36' 103.3(8) . . ?
O33 C35' H35C 111.1 . . ?
C36' C35' H35C 111.1 . . ?
O33 C35' H35D 111.1 . . ?
C36' C35' H35D 111.1 . . ?
H35C C35' H35D 109.1 . . ?
C35' C36' O34 116.0(7) . . ?
C35' C36' H36C 108.3 . . ?
O34 C36' H36C 108.3 . . ?
C35' C36' H36D 108.3 . . ?
O34 C36' H36D 108.3 . . ?
H36C C36' H36D 107.4 . . ?
O34 C37' C38' 103.2(7) . . ?
O34 C37' H37C 111.1 . . ?
C38' C37' H37C 111.1 . . ?
O34 C37' H37D 111.1 . . ?
C38' C37' H37D 111.1 . . ?
H37C C37' H37D 109.1 . . ?
O31 C38' C37' 112.1(7) . . ?
O31 C38' H38C 109.2 . . ?
C37' C38' H38C 109.2 . . ?
O31 C38' H38D 109.2 . . ?
C37' C38' H38D 109.2 . . ?
H38C C38' H38D 107.9 . . ?
C42 C41 C43 121.5(12) . 2_765 ?
C42 C41 H41 119.3 . . ?
C43 C41 H41 119.3 2_765 . ?
C41 C42 C43 115.9(13) . . ?
C41 C42 H42 122.0 . . ?
C43 C42 H42 122.0 . . ?
C42 C43 C41 122.6(13) . 2_765 ?
C42 C43 H43 118.7 . . ?
C41 C43 H43 118.7 2_765 . ?
C43' C41' C42' 119.8(7) 2_765 . ?
C43' C41' H41' 120.1 2_765 . ?
C42' C41' H41' 120.1 . . ?
C43' C42' C41' 121.8(6) . . ?
C43' C42' H42' 119.1 . . ?
C41' C42' H42' 119.1 . . ?
C42' C43' C41' 118.4(7) . 2_765 ?
C42' C43' H43' 120.8 . . ?
C41' C43' H43' 120.8 2_765 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 -166.5(2) . . . . ?
C7 B1 C1 C6 73.4(3) . . . . ?
C11 B1 C1 C2 16.5(3) . . . . ?
C7 B1 C1 C2 -103.6(3) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
B1 C1 C2 C3 177.1(2) . . . . ?
C6 C1 C2 B2 179.2(2) . . . . ?
B1 C1 C2 B2 -3.7(3) . . . . ?
C12 B2 C2 C3 168.9(2) . . . . ?
C17 B2 C2 C3 -9.4(3) . . . . ?
C12 B2 C2 C1 -10.3(3) . . . . ?
C17 B2 C2 C1 171.3(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
B2 C2 C3 C4 -178.2(2) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
B1 C1 C6 C5 -177.9(2) . . . . ?
C1 B1 C11 C16 166.4(2) . . . . ?
C7 B1 C11 C16 -73.4(3) . . . . ?
C1 B1 C11 C12 -17.0(3) . . . . ?
C7 B1 C11 C12 103.2(2) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
B1 C11 C12 C13 -176.2(2) . . . . ?
C16 C11 C12 B2 -178.9(2) . . . . ?
B1 C11 C12 B2 4.4(3) . . . . ?
C2 B2 C12 C13 -169.4(2) . . . . ?
C17 B2 C12 C13 8.9(3) . . . . ?
C2 B2 C12 C11 9.9(3) . . . . ?
C17 B2 C12 C11 -171.7(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
B2 C12 C13 C14 178.2(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
B1 C11 C16 C15 177.1(2) . . . . ?
C28 O21 C21 C22 167.0(2) . . . . ?
Li1 O21 C21 C22 38.8(3) . . . . ?
C23 O22 C22 C21 -83.3(3) . . . . ?
Li1 O22 C22 C21 49.6(3) . . . . ?
O21 C21 C22 O22 -60.0(3) . . . . ?
C22 O22 C23 C24 162.7(2) . . . . ?
Li1 O22 C23 C24 33.6(3) . . . . ?
C25 O23 C24 C23 -79.4(3) . . . . ?
Li1 O23 C24 C23 48.9(3) . . . . ?
O22 C23 C24 O23 -55.6(3) . . . . ?
C24 O23 C25 C26 167.8(2) . . . . ?
Li1 O23 C25 C26 43.5(3) . . . . ?
C27 O24 C26 C25 -82.0(3) . . . . ?
Li1 O24 C26 C25 45.4(3) . . . . ?
O23 C25 C26 O24 -60.2(3) . . . . ?
C26 O24 C27 C28 161.1(2) . . . . ?
Li1 O24 C27 C28 36.6(3) . . . . ?
C21 O21 C28 C27 -80.2(3) . . . . ?
Li1 O21 C28 C27 48.0(3) . . . . ?
O24 C27 C28 O21 -56.5(3) . . . . ?
C38 O31 C31 C32 -83.6(8) . . . . ?
Li1 O31 C31 C32 49.9(7) . . . . ?
C33 O32 C32 C31 165.4(5) . . . . ?
Li1 O32 C32 C31 41.6(6) . . . . ?
O31 C31 C32 O32 -61.9(8) . . . . ?
C32 O32 C33 C34 -76.8(7) . . . . ?
Li1 O32 C33 C34 49.6(6) . . . . ?
C35 O33 C34 C33 165.5(5) . . . . ?
Li1 O33 C34 C33 35.8(7) . . . . ?
O32 C33 C34 O33 -56.7(8) . . . . ?
C34 O33 C35 C36 -82.9(7) . . . . ?
Li1 O33 C35 C36 50.1(6) . . . . ?
C37 O34 C36 C35 164.5(4) . . . . ?
Li1 O34 C36 C35 41.6(6) . . . . ?
O33 C35 C36 O34 -61.3(7) . . . . ?
C36 O34 C37 C38 -78.7(6) . . . . ?
Li1 O34 C37 C38 48.3(5) . . . . ?
C31 O31 C38 C37 166.2(6) . . . . ?
Li1 O31 C38 C37 38.6(7) . . . . ?
O34 C37 C38 O31 -58.3(7) . . . . ?
C38' O31 C31' C32' -163.1(9) . . . . ?
Li1 O31 C31' C32' -34.1(11) . . . . ?
C33' O32 C32' C31' 83.0(12) . . . . ?
Li1 O32 C32' C31' -51.0(10) . . . . ?
O31 C31' C32' O32 57.5(13) . . . . ?
C32' O32 C33' C34' -164.7(8) . . . . ?
Li1 O32 C33' C34' -36.3(11) . . . . ?
O32 C33' C34' O33 57.0(12) . . . . ?
C35' O33 C34' C33' 86.6(10) . . . . ?
Li1 O33 C34' C33' -50.3(9) . . . . ?
C34' O33 C35' C36' -167.5(8) . . . . ?
Li1 O33 C35' C36' -38.7(11) . . . . ?
O33 C35' C36' O34 54.7(13) . . . . ?
C37' O34 C36' C35' 75.7(11) . . . . ?
Li1 O34 C36' C35' -44.1(10) . . . . ?
C36' O34 C37' C38' -162.0(7) . . . . ?
Li1 O34 C37' C38' -46.1(8) . . . . ?
C31' O31 C38' C37' 81.9(12) . . . . ?
Li1 O31 C38' C37' -48.8(10) . . . . ?
O34 C37' C38' O31 64.0(11) . . . . ?
C43 C41 C42 C43 -2(3) 2_765 . . . ?
C41 C42 C43 C41 2(3) . . . 2_765 ?
C43' C41' C42' C43' 1.4(14) 2_765 . . . ?
C41' C42' C43' C41' -1.4(14) . . . 2_765 ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_wa2906
_database_code_depnum_ccdc_archive 'CCDC 2207515'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa2906              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# 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         'C27 H26 B2 N, C16 H32 Li O8'
_chemical_formula_sum            'C43 H58 B2 Li N O8'
_chemical_formula_weight         745.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.9511(10)
_cell_length_b                   24.516(3)
_cell_length_c                   15.2282(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.506(8)
_cell_angle_gamma                90
_cell_volume                     4069.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13438
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      25.34

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31138
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.321
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7152
_reflns_number_gt                3879
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0799P)²+3.0238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         7152
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
B1 B 0.5140(6) 0.4258(2) 0.2086(4) 0.0371(15) Uani 1 1 d . . . . .
B2 B 0.3495(5) 0.4959(2) 0.2813(4) 0.0364(14) Uani 1 1 d . . . . .
N1 N 0.5810(4) 0.48685(18) 0.2352(4) 0.0366(11) Uani 0.5 1 d . . P A 1
C8' C 0.5810(4) 0.48685(18) 0.2352(4) 0.0366(11) Uani 0.5 1 d . . P A 2
H1 H 0.592(5) 0.504(2) 0.181(4) 0.044 Uiso 1 1 d . U . . .
C1 C 0.4649(4) 0.40487(19) 0.2981(4) 0.0332(12) Uani 1 1 d . . . . .
C2 C 0.3809(5) 0.44031(19) 0.3353(4) 0.0335(12) Uani 1 1 d . . . . .
C3 C 0.3338(5) 0.4251(2) 0.4140(4) 0.0426(14) Uani 1 1 d . . . . .
H3 H 0.278569 0.448807 0.439762 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3664(6) 0.3763(2) 0.4548(4) 0.0468(15) Uani 1 1 d . . . . .
H4 H 0.330834 0.366070 0.506898 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4497(5) 0.3424(2) 0.4208(4) 0.0459(14) Uani 1 1 d . . . . .
H5 H 0.473682 0.309266 0.449977 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4986(5) 0.3568(2) 0.3434(4) 0.0425(14) Uani 1 1 d . . . . .
H6 H 0.556887 0.333351 0.320456 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6100(5) 0.3862(2) 0.1654(4) 0.0480(15) Uani 1 1 d . . . . .
H7A H 0.634265 0.402812 0.111118 0.072 Uiso 1 1 calc R U . . .
H7B H 0.682837 0.381047 0.207245 0.072 Uiso 1 1 calc R U . . .
H7C H 0.571240 0.350847 0.151598 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4921(4) 0.52381(17) 0.2780(3) 0.0311(10) Uani 0.5 1 d . . P A 1
N1' N 0.4921(4) 0.52381(17) 0.2780(3) 0.0311(10) Uani 0.5 1 d . . P A 2
H8 H 0.517(5) 0.5281(19) 0.335(4) 0.037 Uiso 1 1 d . U . . .
C11 C 0.3968(5) 0.44547(18) 0.1422(4) 0.0349(12) Uani 1 1 d . . . . .
C12 C 0.3117(5) 0.48055(19) 0.1795(4) 0.0359(12) Uani 1 1 d . . . . .
C13 C 0.2136(5) 0.5013(2) 0.1249(4) 0.0458(15) Uani 1 1 d . . . . .
H13 H 0.155740 0.524140 0.149466 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1980(6) 0.4895(2) 0.0354(5) 0.0531(17) Uani 1 1 d . . . . .
H14 H 0.130034 0.503984 -0.000509 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2821(6) 0.4564(2) -0.0012(4) 0.0503(16) Uani 1 1 d . . . . .
H15 H 0.272652 0.448318 -0.062438 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3812(5) 0.4350(2) 0.0529(4) 0.0430(14) Uani 1 1 d . . . . .
H16 H 0.439146 0.412597 0.027429 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2655(5) 0.5401(2) 0.3258(4) 0.0452(15) Uani 1 1 d . . . . .
H17A H 0.297698 0.545945 0.387387 0.068 Uiso 1 1 calc R U . . .
H17B H 0.266774 0.574640 0.293494 0.068 Uiso 1 1 calc R U . . .
H17C H 0.181068 0.526601 0.323622 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7026(4) 0.48485(17) 0.2867(4) 0.0305(12) Uani 1 1 d . . . . .
C22 C 0.8083(5) 0.49175(19) 0.2449(4) 0.0384(13) Uani 1 1 d . . . . .
H22 H 0.801376 0.498557 0.183177 0.046 Uiso 1 1 calc R U . . .
C23 C 0.9242(5) 0.4890(2) 0.2905(4) 0.0402(13) Uani 1 1 d . . . . .
H23 H 0.995316 0.494150 0.260327 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9353(5) 0.47871(19) 0.3802(4) 0.0416(14) Uani 1 1 d . . . . .
H24 H 1.013896 0.477244 0.412421 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8302(5) 0.47057(19) 0.4224(4) 0.0403(13) Uani 1 1 d . . . . .
H25 H 0.837011 0.462886 0.483840 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7151(5) 0.47356(19) 0.3757(4) 0.0353(12) Uani 1 1 d . . . . .
H26 H 0.643923 0.467732 0.405579 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4913(4) 0.58018(18) 0.2445(4) 0.0330(12) Uani 1 1 d . . . . .
C32 C 0.5156(5) 0.6226(2) 0.3020(4) 0.0436(14) Uani 1 1 d . . . . .
H32 H 0.533987 0.615473 0.363100 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5135(6) 0.6764(2) 0.2715(5) 0.0592(19) Uani 1 1 d . . . . .
H33 H 0.530789 0.705592 0.311802 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4863(6) 0.6871(2) 0.1827(5) 0.0576(19) Uani 1 1 d . . . . .
H34 H 0.485297 0.723618 0.161594 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4611(6) 0.6450(2) 0.1260(5) 0.0508(16) Uani 1 1 d . . . . .
H35 H 0.440890 0.652336 0.065094 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4642(5) 0.5917(2) 0.1553(4) 0.0403(13) Uani 1 1 d . . . . .
H36 H 0.447728 0.562759 0.114435 0.048 Uiso 1 1 calc R U . . .
Li1 Li 0.9756(10) 0.7447(4) 0.9138(8) 0.055(3) Uani 1 1 d . . . . .
O41 O 0.9406(4) 0.68798(14) 0.7921(3) 0.0484(10) Uani 1 1 d . . . . .
O42 O 0.7601(3) 0.74056(13) 0.8733(3) 0.0466(10) Uani 1 1 d . . . . .
O43 O 0.8815(4) 0.71301(14) 1.0347(3) 0.0490(10) Uani 1 1 d . . . . .
O44 O 1.0590(4) 0.66006(15) 0.9517(3) 0.0544(11) Uani 1 1 d . . . . .
C41 C 0.8155(6) 0.6711(2) 0.7723(5) 0.0588(17) Uani 1 1 d . . . . .
H41A H 0.795243 0.641134 0.811943 0.071 Uiso 1 1 calc R U . . .
H41B H 0.801401 0.658291 0.710496 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7397(6) 0.7195(2) 0.7858(4) 0.0561(17) Uani 1 1 d . . . . .
H42A H 0.758398 0.748283 0.743483 0.067 Uiso 1 1 calc R U . . .
H42B H 0.652000 0.709754 0.773498 0.067 Uiso 1 1 calc R U . . .
C43 C 0.6956(6) 0.7138(2) 0.9372(5) 0.0587(18) Uani 1 1 d . . . . .
H43A H 0.696663 0.673893 0.927384 0.070 Uiso 1 1 calc R U . . .
H43B H 0.609151 0.726124 0.932035 0.070 Uiso 1 1 calc R U . . .
C44 C 0.7550(6) 0.7268(3) 1.0258(5) 0.0582(17) Uani 1 1 d . . . . .
H44A H 0.745936 0.766263 1.037228 0.070 Uiso 1 1 calc R U . . .
H44B H 0.713002 0.706594 1.070540 0.070 Uiso 1 1 calc R U . . .
C45 C 0.9059(6) 0.6571(2) 1.0522(5) 0.0559(17) Uani 1 1 d . . . . .
H45A H 0.851599 0.634032 1.011870 0.067 Uiso 1 1 calc R U . . .
H45B H 0.890663 0.648216 1.113675 0.067 Uiso 1 1 calc R U . . .
C46 C 1.0360(6) 0.6466(2) 1.0388(4) 0.0560(17) Uani 1 1 d . . . . .
H46A H 1.089706 0.668593 1.081144 0.067 Uiso 1 1 calc R U . . .
H46B H 1.055185 0.607578 1.050111 0.067 Uiso 1 1 calc R U . . .
C47 C 1.0330(7) 0.6186(2) 0.8890(5) 0.0578(17) Uani 1 1 d . . . . .
H47A H 0.954437 0.600592 0.898659 0.069 Uiso 1 1 calc R U . . .
H47B H 1.098771 0.590714 0.894497 0.069 Uiso 1 1 calc R U . . .
C48 C 1.0249(7) 0.6439(2) 0.8001(5) 0.0619(19) Uani 1 1 d . . . . .
H48A H 1.107060 0.657178 0.788201 0.074 Uiso 1 1 calc R U . . .
H48B H 0.999031 0.615899 0.755207 0.074 Uiso 1 1 calc R U . . .
O51 O 1.1393(4) 0.76632(17) 1.0243(3) 0.0703(14) Uani 1 1 d . . . . .
O52 O 0.9299(4) 0.82560(14) 0.9824(3) 0.0568(12) Uani 1 1 d . . . . .
O53 O 0.9479(4) 0.81874(14) 0.8058(3) 0.0521(11) Uani 1 1 d . . . . .
O54 O 1.1618(4) 0.75799(18) 0.8469(4) 0.0691(13) Uani 1 1 d . . . . .
C51 C 1.1323(8) 0.8192(3) 1.0583(5) 0.077(2) Uani 1 1 d . . . . .
H51A H 1.166057 0.845874 1.018330 0.093 Uiso 1 1 calc R U . . .
H51B H 1.179883 0.821618 1.116854 0.093 Uiso 1 1 calc R U . . .
C52 C 1.0007(8) 0.8306(3) 1.0662(5) 0.070(2) Uani 1 1 d . . . . .
H52A H 0.969253 0.804750 1.108577 0.084 Uiso 1 1 calc R U . . .
H52B H 0.991889 0.868011 1.089292 0.084 Uiso 1 1 calc R U . . .
C53 C 0.9247(6) 0.8748(2) 0.9333(5) 0.0586(18) Uani 1 1 d . . . . .
H53A H 1.007575 0.890960 0.933553 0.070 Uiso 1 1 calc R U . . .
H53B H 0.870447 0.901481 0.959085 0.070 Uiso 1 1 calc R U . . .
C54 C 0.8751(6) 0.8606(2) 0.8413(5) 0.0572(18) Uani 1 1 d . . . . .
H54A H 0.789357 0.847832 0.841282 0.069 Uiso 1 1 calc R U . . .
H54B H 0.875046 0.893545 0.803646 0.069 Uiso 1 1 calc R U . . .
C55 C 1.0626(6) 0.8380(2) 0.7833(4) 0.0541(16) Uani 1 1 d . . . . .
H55A H 1.102857 0.860404 0.831820 0.065 Uiso 1 1 calc R U . . .
H55B H 1.051397 0.860694 0.729353 0.065 Uiso 1 1 calc R U . . .
C56 C 1.1384(7) 0.7895(3) 0.7679(5) 0.0668(19) Uani 1 1 d . . . . .
H56A H 1.095348 0.766560 0.721198 0.080 Uiso 1 1 calc R U . . .
H56B H 1.217291 0.801340 0.747391 0.080 Uiso 1 1 calc R U . . .
C57 C 1.2648(6) 0.7755(4) 0.9024(6) 0.085(3) Uani 1 1 d . . . . .
H57A H 1.267787 0.815823 0.904271 0.103 Uiso 1 1 calc R U . . .
H57B H 1.341050 0.762009 0.879866 0.103 Uiso 1 1 calc R U . . .
C58 C 1.2538(7) 0.7535(3) 0.9916(7) 0.090(3) Uani 1 1 d . . . . .
H58A H 1.263548 0.713401 0.990323 0.109 Uiso 1 1 calc R U . . .
H58B H 1.321171 0.768459 1.032696 0.109 Uiso 1 1 calc R U . . .


_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
B1 C1 1.598(8) . ?
B1 C7 1.617(8) . ?
B1 C11 1.629(8) . ?
B1 N1 1.697(7) . ?
B1 C8' 1.697(7) . ?
B2 C12 1.611(9) . ?
B2 C17 1.611(8) . ?
B2 C2 1.613(8) . ?
B2 C8 1.710(7) . ?
B2 N1' 1.710(7) . ?
N1 C21 1.480(7) . ?
N1 C8 1.523(6) . ?
N1 H1 0.94(6) . ?
C8' C21 1.480(7) . ?
C8' N1' 1.523(6) . ?
C8' H1 0.94(6) . ?
C1 C6 1.397(7) . ?
C1 C2 1.422(7) . ?
C2 C3 1.399(7) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C31 1.473(6) . ?
C8 H8 0.88(6) . ?
N1' C31 1.473(6) . ?
N1' H8 0.88(6) . ?
C11 C16 1.378(8) . ?
C11 C12 1.426(7) . ?
C12 C13 1.389(8) . ?
C13 C14 1.387(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.378(7) . ?
C21 C22 1.383(7) . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.370(7) . ?
C31 C36 1.390(8) . ?
C32 C33 1.397(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.358(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Li1 O44 2.318(10) . ?
Li1 O52 2.319(10) . ?
Li1 O41 2.319(11) . ?
Li1 O43 2.327(11) . ?
Li1 O42 2.384(12) . ?
Li1 O54 2.388(11) . ?
Li1 O51 2.397(13) . ?
Li1 O53 2.449(11) . ?
O41 C48 1.419(6) . ?
O41 C41 1.435(7) . ?
O42 C43 1.417(7) . ?
O42 C42 1.426(7) . ?
O43 C45 1.418(6) . ?
O43 C44 1.420(7) . ?
O44 C47 1.405(7) . ?
O44 C46 1.413(7) . ?
C41 C42 1.474(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.476(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.481(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.485(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O51 C51 1.400(8) . ?
O51 C58 1.427(9) . ?
O52 C53 1.418(7) . ?
O52 C52 1.433(8) . ?
O53 C55 1.414(7) . ?
O53 C54 1.438(7) . ?
O54 C57 1.409(9) . ?
O54 C56 1.431(8) . ?
C51 C52 1.484(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.494(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.482(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.477(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

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 B1 C7 116.1(5) . . ?
C1 B1 C11 108.3(4) . . ?
C7 B1 C11 115.4(5) . . ?
C1 B1 N1 104.7(4) . . ?
C7 B1 N1 110.1(4) . . ?
C11 B1 N1 100.6(4) . . ?
C1 B1 C8' 104.7(4) . . ?
C7 B1 C8' 110.1(4) . . ?
C11 B1 C8' 100.6(4) . . ?
C12 B2 C17 117.3(5) . . ?
C12 B2 C2 108.4(4) . . ?
C17 B2 C2 117.1(5) . . ?
C12 B2 C8 102.5(4) . . ?
C17 B2 C8 107.7(4) . . ?
C2 B2 C8 101.7(4) . . ?
C12 B2 N1' 102.5(4) . . ?
C17 B2 N1' 107.7(4) . . ?
C2 B2 N1' 101.7(4) . . ?
C21 N1 C8 111.9(4) . . ?
C21 N1 B1 116.3(4) . . ?
C8 N1 B1 110.3(4) . . ?
C21 N1 H1 107(3) . . ?
C8 N1 H1 104(3) . . ?
B1 N1 H1 106(3) . . ?
C21 C8' N1' 111.9(4) . . ?
C21 C8' B1 116.3(4) . . ?
N1' C8' B1 110.3(4) . . ?
C21 C8' H1 107(3) . . ?
N1' C8' H1 104(3) . . ?
B1 C8' H1 106(3) . . ?
C6 C1 C2 118.0(5) . . ?
C6 C1 B1 126.7(5) . . ?
C2 C1 B1 115.3(4) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 B2 125.7(5) . . ?
C1 C2 B2 115.3(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C31 C8 N1 113.1(4) . . ?
C31 C8 B2 114.2(4) . . ?
N1 C8 B2 113.5(4) . . ?
C31 C8 H8 103(3) . . ?
N1 C8 H8 110(3) . . ?
B2 C8 H8 102(3) . . ?
C31 N1' C8' 113.1(4) . . ?
C31 N1' B2 114.2(4) . . ?
C8' N1' B2 113.5(4) . . ?
C31 N1' H8 103(3) . . ?
C8' N1' H8 110(3) . . ?
B2 N1' H8 102(3) . . ?
C16 C11 C12 118.8(5) . . ?
C16 C11 B1 125.0(5) . . ?
C12 C11 B1 115.9(5) . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 B2 127.1(5) . . ?
C11 C12 B2 114.0(4) . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.7(6) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.0(5) . . ?
C26 C21 N1 121.8(5) . . ?
C22 C21 N1 120.1(5) . . ?
C26 C21 C8' 121.8(5) . . ?
C22 C21 C8' 120.1(5) . . ?
C21 C22 C23 121.9(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.1(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C31 C36 118.7(5) . . ?
C32 C31 N1' 119.8(5) . . ?
C36 C31 N1' 121.5(5) . . ?
C32 C31 C8 119.8(5) . . ?
C36 C31 C8 121.5(5) . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O44 Li1 O52 138.7(6) . . ?
O44 Li1 O41 72.1(3) . . ?
O52 Li1 O41 147.8(6) . . ?
O44 Li1 O43 72.4(3) . . ?
O52 Li1 O43 78.4(4) . . ?
O41 Li1 O43 112.3(4) . . ?
O44 Li1 O42 112.5(4) . . ?
O52 Li1 O42 84.4(4) . . ?
O41 Li1 O42 71.6(4) . . ?
O43 Li1 O42 71.8(3) . . ?
O44 Li1 O54 84.0(4) . . ?
O52 Li1 O54 107.8(4) . . ?
O41 Li1 O54 79.8(4) . . ?
O43 Li1 O54 147.6(6) . . ?
O42 Li1 O54 139.5(6) . . ?
O44 Li1 O51 76.9(4) . . ?
O52 Li1 O51 71.0(3) . . ?
O41 Li1 O51 138.5(5) . . ?
O43 Li1 O51 82.9(4) . . ?
O42 Li1 O51 147.8(5) . . ?
O54 Li1 O51 70.0(4) . . ?
O44 Li1 O53 148.3(5) . . ?
O52 Li1 O53 69.5(3) . . ?
O41 Li1 O53 84.7(4) . . ?
O43 Li1 O53 138.0(5) . . ?
O42 Li1 O53 78.6(4) . . ?
O54 Li1 O53 70.6(3) . . ?
O51 Li1 O53 110.1(4) . . ?
C48 O41 C41 113.5(5) . . ?
C48 O41 Li1 109.4(5) . . ?
C41 O41 Li1 115.0(4) . . ?
C43 O42 C42 115.5(5) . . ?
C43 O42 Li1 112.8(4) . . ?
C42 O42 Li1 108.7(4) . . ?
C45 O43 C44 114.3(5) . . ?
C45 O43 Li1 112.5(4) . . ?
C44 O43 Li1 110.3(5) . . ?
C47 O44 C46 115.2(5) . . ?
C47 O44 Li1 115.5(5) . . ?
C46 O44 Li1 110.0(4) . . ?
O41 C41 C42 106.1(5) . . ?
O41 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O41 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
O42 C42 C41 112.4(5) . . ?
O42 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
O42 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
O42 C43 C44 108.9(5) . . ?
O42 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
O42 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O43 C44 C43 112.1(5) . . ?
O43 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
O43 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O43 C45 C46 108.0(5) . . ?
O43 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O43 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O44 C46 C45 110.4(5) . . ?
O44 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
O44 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
O44 C47 C48 107.9(5) . . ?
O44 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O44 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O41 C48 C47 112.2(5) . . ?
O41 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
O41 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C51 O51 C58 114.4(6) . . ?
C51 O51 Li1 113.6(5) . . ?
C58 O51 Li1 109.3(5) . . ?
C53 O52 C52 112.8(5) . . ?
C53 O52 Li1 119.3(5) . . ?
C52 O52 Li1 110.6(5) . . ?
C55 O53 C54 113.0(4) . . ?
C55 O53 Li1 110.8(4) . . ?
C54 O53 Li1 108.3(4) . . ?
C57 O54 C56 114.1(5) . . ?
C57 O54 Li1 116.9(6) . . ?
C56 O54 Li1 109.9(5) . . ?
O51 C51 C52 107.1(6) . . ?
O51 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O51 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O52 C52 C51 111.0(6) . . ?
O52 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
O52 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
O52 C53 C54 106.9(5) . . ?
O52 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O52 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O53 C54 C53 110.7(5) . . ?
O53 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
O53 C55 C56 107.1(5) . . ?
O53 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
O53 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
O54 C56 C55 111.0(5) . . ?
O54 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
O54 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
O54 C57 C58 108.1(6) . . ?
O54 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
O54 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O51 C58 C57 113.1(6) . . ?
O51 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
O51 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 N1 C21 75.6(5) . . . . ?
C7 B1 N1 C21 -49.8(6) . . . . ?
C11 B1 N1 C21 -172.1(4) . . . . ?
C1 B1 N1 C8 -53.2(5) . . . . ?
C7 B1 N1 C8 -178.6(5) . . . . ?
C11 B1 N1 C8 59.2(5) . . . . ?
C1 B1 C8' C21 75.6(5) . . . . ?
C7 B1 C8' C21 -49.8(6) . . . . ?
C11 B1 C8' C21 -172.1(4) . . . . ?
C1 B1 C8' N1' -53.2(5) . . . . ?
C7 B1 C8' N1' -178.6(5) . . . . ?
C11 B1 C8' N1' 59.2(5) . . . . ?
C7 B1 C1 C6 1.7(8) . . . . ?
C11 B1 C1 C6 133.4(5) . . . . ?
N1 B1 C1 C6 -119.8(5) . . . . ?
C8' B1 C1 C6 -119.8(5) . . . . ?
C7 B1 C1 C2 179.8(5) . . . . ?
C11 B1 C1 C2 -48.5(6) . . . . ?
N1 B1 C1 C2 58.2(5) . . . . ?
C8' B1 C1 C2 58.2(5) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
B1 C1 C2 C3 -179.7(5) . . . . ?
C6 C1 C2 B2 178.0(5) . . . . ?
B1 C1 C2 B2 -0.2(6) . . . . ?
C12 B2 C2 C3 -130.1(5) . . . . ?
C17 B2 C2 C3 5.4(8) . . . . ?
C8 B2 C2 C3 122.4(5) . . . . ?
N1' B2 C2 C3 122.4(5) . . . . ?
C12 B2 C2 C1 50.5(6) . . . . ?
C17 B2 C2 C1 -174.0(5) . . . . ?
C8 B2 C2 C1 -57.1(6) . . . . ?
N1' B2 C2 C1 -57.1(6) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
B2 C2 C3 C4 179.7(5) . . . . ?
C2 C3 C4 C5 2.6(9) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C4 C5 C6 C1 -0.6(9) . . . . ?
C2 C1 C6 C5 2.2(8) . . . . ?
B1 C1 C6 C5 -179.8(5) . . . . ?
C21 N1 C8 C31 92.9(5) . . . . ?
B1 N1 C8 C31 -135.9(4) . . . . ?
C21 N1 C8 B2 -134.9(4) . . . . ?
B1 N1 C8 B2 -3.8(6) . . . . ?
C12 B2 C8 C31 77.3(5) . . . . ?
C17 B2 C8 C31 -46.9(6) . . . . ?
C2 B2 C8 C31 -170.6(4) . . . . ?
C12 B2 C8 N1 -54.3(5) . . . . ?
C17 B2 C8 N1 -178.6(5) . . . . ?
C2 B2 C8 N1 57.8(5) . . . . ?
C21 C8' N1' C31 92.9(5) . . . . ?
B1 C8' N1' C31 -135.9(4) . . . . ?
C21 C8' N1' B2 -134.9(4) . . . . ?
B1 C8' N1' B2 -3.8(6) . . . . ?
C12 B2 N1' C31 77.3(5) . . . . ?
C17 B2 N1' C31 -46.9(6) . . . . ?
C2 B2 N1' C31 -170.6(4) . . . . ?
C12 B2 N1' C8' -54.3(5) . . . . ?
C17 B2 N1' C8' -178.6(5) . . . . ?
C2 B2 N1' C8' 57.8(5) . . . . ?
C1 B1 C11 C16 -138.3(5) . . . . ?
C7 B1 C11 C16 -6.3(7) . . . . ?
N1 B1 C11 C16 112.2(5) . . . . ?
C8' B1 C11 C16 112.2(5) . . . . ?
C1 B1 C11 C12 48.1(5) . . . . ?
C7 B1 C11 C12 -179.8(4) . . . . ?
N1 B1 C11 C12 -61.4(5) . . . . ?
C8' B1 C11 C12 -61.4(5) . . . . ?
C16 C11 C12 C13 2.3(7) . . . . ?
B1 C11 C12 C13 176.2(4) . . . . ?
C16 C11 C12 B2 -172.4(4) . . . . ?
B1 C11 C12 B2 1.6(6) . . . . ?
C17 B2 C12 C13 0.0(7) . . . . ?
C2 B2 C12 C13 135.4(5) . . . . ?
C8 B2 C12 C13 -117.6(5) . . . . ?
N1' B2 C12 C13 -117.6(5) . . . . ?
C17 B2 C12 C11 174.1(4) . . . . ?
C2 B2 C12 C11 -50.5(5) . . . . ?
C8 B2 C12 C11 56.5(5) . . . . ?
N1' B2 C12 C11 56.5(5) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
B2 C12 C13 C14 172.7(5) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C12 C11 C16 C15 -2.1(7) . . . . ?
B1 C11 C16 C15 -175.5(5) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C8 N1 C21 C26 51.4(6) . . . . ?
B1 N1 C21 C26 -76.6(6) . . . . ?
C8 N1 C21 C22 -131.8(5) . . . . ?
B1 N1 C21 C22 100.2(5) . . . . ?
N1' C8' C21 C26 51.4(6) . . . . ?
B1 C8' C21 C26 -76.6(6) . . . . ?
N1' C8' C21 C22 -131.8(5) . . . . ?
B1 C8' C21 C22 100.2(5) . . . . ?
C26 C21 C22 C23 -1.7(7) . . . . ?
N1 C21 C22 C23 -178.6(4) . . . . ?
C8' C21 C22 C23 -178.6(4) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C22 C21 C26 C25 1.6(7) . . . . ?
N1 C21 C26 C25 178.4(4) . . . . ?
C8' C21 C26 C25 178.4(4) . . . . ?
C24 C25 C26 C21 -0.3(7) . . . . ?
C8' N1' C31 C32 -123.3(5) . . . . ?
B2 N1' C31 C32 104.9(5) . . . . ?
C8' N1' C31 C36 57.9(6) . . . . ?
B2 N1' C31 C36 -73.9(6) . . . . ?
N1 C8 C31 C32 -123.3(5) . . . . ?
B2 C8 C31 C32 104.9(5) . . . . ?
N1 C8 C31 C36 57.9(6) . . . . ?
B2 C8 C31 C36 -73.9(6) . . . . ?
C36 C31 C32 C33 -0.2(8) . . . . ?
N1' C31 C32 C33 -179.1(5) . . . . ?
C8 C31 C32 C33 -179.1(5) . . . . ?
C31 C32 C33 C34 0.3(9) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C33 C34 C35 C36 -1.1(9) . . . . ?
C34 C35 C36 C31 1.2(9) . . . . ?
C32 C31 C36 C35 -0.5(8) . . . . ?
N1' C31 C36 C35 178.3(5) . . . . ?
C8 C31 C36 C35 178.3(5) . . . . ?
C48 O41 C41 C42 167.8(5) . . . . ?
Li1 O41 C41 C42 40.7(7) . . . . ?
C43 O42 C42 C41 -82.0(6) . . . . ?
Li1 O42 C42 C41 46.0(6) . . . . ?
O41 C41 C42 O42 -58.2(7) . . . . ?
C42 O42 C43 C44 161.3(5) . . . . ?
Li1 O42 C43 C44 35.5(6) . . . . ?
C45 O43 C44 C43 -80.9(6) . . . . ?
Li1 O43 C44 C43 47.0(6) . . . . ?
O42 C43 C44 O43 -55.8(6) . . . . ?
C44 O43 C45 C46 166.8(5) . . . . ?
Li1 O43 C45 C46 40.0(7) . . . . ?
C47 O44 C46 C45 -85.7(6) . . . . ?
Li1 O44 C46 C45 46.9(6) . . . . ?
O43 C45 C46 O44 -58.7(7) . . . . ?
C46 O44 C47 C48 162.9(5) . . . . ?
Li1 O44 C47 C48 32.9(7) . . . . ?
C41 O41 C48 C47 -82.8(7) . . . . ?
Li1 O41 C48 C47 47.1(7) . . . . ?
O44 C47 C48 O41 -53.6(8) . . . . ?
C58 O51 C51 C52 164.9(6) . . . . ?
Li1 O51 C51 C52 38.5(7) . . . . ?
C53 O52 C52 C51 -88.0(6) . . . . ?
Li1 O52 C52 C51 48.6(6) . . . . ?
O51 C51 C52 O52 -58.2(7) . . . . ?
C52 O52 C53 C54 166.9(5) . . . . ?
Li1 O52 C53 C54 34.4(7) . . . . ?
C55 O53 C54 C53 -73.8(6) . . . . ?
Li1 O53 C54 C53 49.3(6) . . . . ?
O52 C53 C54 O53 -55.5(6) . . . . ?
C54 O53 C55 C56 167.0(5) . . . . ?
Li1 O53 C55 C56 45.3(6) . . . . ?
C57 O54 C56 C55 -86.2(7) . . . . ?
Li1 O54 C56 C55 47.4(7) . . . . ?
O53 C55 C56 O54 -63.5(7) . . . . ?
C56 O54 C57 C58 160.7(6) . . . . ?
Li1 O54 C57 C58 30.5(8) . . . . ?
C51 O51 C58 C57 -80.0(9) . . . . ?
Li1 O51 C58 C57 48.7(8) . . . . ?
O54 C57 C58 O51 -53.1(10) . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.058

