# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

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

data_1-CO
_database_code_depnum_ccdc_archive 'CCDC 2392197'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-02-16
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C30 H42 B N O'
_chemical_formula_sum            'C30 H42 B N O'
_chemical_formula_weight         443.45
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   9.15680(10)
_cell_length_b                   11.11500(10)
_cell_length_c                   26.1678(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.7630(10)
_cell_angle_gamma                90
_cell_volume                     2649.84(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18057
_cell_measurement_theta_min      3.3890
_cell_measurement_theta_max      75.0080

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the crystal 
 was immersed in a film of perfluoropolyether oil, mounted on a polyimide 
 loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1279
-2 0 1 0.2480
2 0 -1 0.2123
-1 1 0 0.1911
2 -1 2 0.1836
2 1 0 0.2007
1 2 0 0.1572
0 -1 1 0.1318
-1 1 1 0.1959
0 0 1 0.0956
0 0 -1 0.0386
0 2 1 0.0922
0 2 -1 0.0856
1 0 2 0.1690
-1 -2 -2 0.1775
-2 -1 2 0.2303
-1 -1 1 0.2030
0 1 2 0.0887
0 1 -2 0.0708
0 -1 2 0.1242

_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.939
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     56.00  84.00   0.50    0.05    --   85.25-133.00 -32.15   56
  2  ω     38.00  93.00   0.50    0.05    --   85.25-136.00 -47.17  110
  3  ω     39.00  93.00   0.50    0.05    --   85.25-132.00 -71.91  108
  4  ω     54.00 102.00   0.50    0.05    --   85.25-131.00 -86.71   96
  5  ω     48.00  74.00   0.50    0.05    --   85.25-135.00-129.03   52
  6  ω     43.00  69.00   0.50    0.05    --   85.25-126.00-124.43   52
  7  ω     61.00  86.00   0.50    0.05    --   58.57-126.00-120.00   50
  8  ω     41.00  91.00   0.50    0.05    --   85.25-107.00 -11.43  100
  9  ω     60.00  86.00   0.50    0.05    --   85.25-127.00  59.69   52
 10  ω     40.00  89.00   0.50    0.05    --   85.25-104.00 -40.82   98
 11  ω     40.00  65.00   0.50    0.05    --   85.25-108.00  61.79   50
 12  ω     41.00  70.00   0.50    0.05    --   85.25-129.00 132.92   58
 13  ω     74.00  99.00   0.50    0.05    --   85.25-122.00 172.47   50
 14  ω     59.00  85.00   0.50    0.05    --   85.25-101.00 172.07   52
 15  ω     42.00  90.00   0.50    0.05    --   85.25 -99.00  64.08   96
 16  ω     49.00  75.00   0.50    0.05    --   85.25 -92.00  62.70   52
 17  ω     47.00  86.00   0.50    0.05    --   85.25 -85.00  -4.98   78
 18  ω     44.00  69.00   0.50    0.05    --   85.25 -73.00  66.39   50
 19  ω     59.00  85.00   0.50    0.05    --   85.25 -86.00 -43.12   52
 20  ω     62.00  89.00   0.50    0.05    --   85.25 -92.00 -80.07   54
 21  ω     45.00  70.00   0.50    0.05    --   85.25 -75.00-138.20   50
 22  ω    104.00 129.00   0.50    0.05    --   85.25 114.00 -53.87   50
 23  ω    102.00 127.00   0.50    0.05    --   85.25 116.00-155.26   50
 24  ω    105.00 131.00   0.50    0.05    --   85.25 122.00   8.82   52
 25  ω    102.00 132.00   0.50    0.05    --   85.25 116.00 175.95   60
 26  ω    103.00 128.00   0.50    0.05    --   85.25  66.00  65.38   50
 27  ω     99.00 124.00   0.50    0.05    --   85.25  63.00 154.55   50
 28  ω     90.00 118.00   0.50    0.05    --   82.28  15.00  60.00   56
 29  ω     96.00 136.00   0.50    0.05    --   85.25  23.00 -61.99   80
 30  ω    106.00 134.00   0.50    0.05    --   85.25  51.00-153.71   56
 31  ω     99.00 124.00   0.50    0.05    --   85.25  47.00-178.12   50
 32  ω   -100.00 -63.00   0.50    0.05    --  -50.00 -45.00 -26.57   74
 33  ω   -128.00-100.00   0.50    0.05    --  -79.50 -51.00  86.30   56
 34  ω   -122.00 -92.00   0.50    0.05    --  -79.50 -63.00 123.44   60
 35  ω   -101.00 -69.00   0.50    0.05    --  -54.00 -50.00 117.67   64
 36  ω   -111.00 -85.00   0.50    0.05    --  -62.00 -48.00  91.45   52
 37  ω    -99.00 -63.00   0.50    0.05    --  -50.00 -46.00 172.88   72
 38  ω   -118.00 -92.00   0.50    0.05    --  -79.50 -61.00  52.66   52
 39  ω   -119.00 -87.00   0.50    0.05    --  -74.00 -60.00 -23.09   64
 40  ω   -119.00 -93.00   0.50    0.05    --  -79.50 -63.00-179.63   52
 41  ω   -125.00 -99.00   0.50    0.05    --  -79.50-114.00  89.39   52
 42  ω   -126.00 -90.00   0.50    0.05    --  -79.50-135.00 177.28   72
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1193276000
_diffrn_orient_matrix_UB_12      0.0907891000
_diffrn_orient_matrix_UB_13      -0.0115834000
_diffrn_orient_matrix_UB_21      0.0494476000
_diffrn_orient_matrix_UB_22      0.0104371000
_diffrn_orient_matrix_UB_23      0.0578792000
_diffrn_orient_matrix_UB_31      0.1090495000
_diffrn_orient_matrix_UB_32      -0.1042234000
_diffrn_orient_matrix_UB_33      -0.0043353000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            28398
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         75.493
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5435
_reflns_number_gt                4671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0781P)²+0.7187P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5435
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.044
_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_
_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
O001 O 0.53709(11) 0.49638(10) 0.30073(4) 0.0384(3) Uani 1 1 d . . . . .
B1 B 0.39890(16) 0.61919(13) 0.36656(6) 0.0248(3) Uani 1 1 d . . . . .
N002 N 0.16340(11) 0.49547(10) 0.36151(4) 0.0242(2) Uani 1 1 d . . . . .
C003 C 0.50516(13) 0.72768(12) 0.38720(5) 0.0242(3) Uani 1 1 d . . . . .
C004 C 0.21122(13) 0.41545(12) 0.32316(5) 0.0248(3) Uani 1 1 d . . . . .
C005 C 0.49869(14) 0.84094(12) 0.36286(5) 0.0263(3) Uani 1 1 d . . . . .
C006 C 0.18480(14) 0.44553(13) 0.27057(5) 0.0271(3) Uani 1 1 d . . . . .
C007 C 0.61355(14) 0.71074(12) 0.42899(5) 0.0256(3) Uani 1 1 d . . . . .
C008 C 0.33843(15) 0.23604(12) 0.30122(6) 0.0302(3) Uani 1 1 d . . . . .
H008 H 0.393213 0.165830 0.311205 0.036 Uiso 1 1 calc R U . . .
C009 C 0.24796(13) 0.58897(12) 0.38025(5) 0.0236(3) Uani 1 1 d . . . . .
C00A C 0.16056(14) 0.66078(12) 0.41664(5) 0.0265(3) Uani 1 1 d . . . . .
C00B C 0.70837(14) 0.80400(13) 0.44559(5) 0.0292(3) Uani 1 1 d . . . . .
H00B H 0.780526 0.790374 0.473691 0.035 Uiso 1 1 calc R U . . .
C00C C 0.29174(14) 0.31113(12) 0.33899(5) 0.0269(3) Uani 1 1 d . . . . .
C00D C 0.03639(14) 0.57332(13) 0.42713(5) 0.0292(3) Uani 1 1 d . . . . .
H00A H 0.062836 0.528847 0.459515 0.035 Uiso 1 1 calc R U . . .
H00C H -0.055630 0.618246 0.430280 0.035 Uiso 1 1 calc R U . . .
C00E C 0.30691(15) 0.26131(13) 0.24957(6) 0.0314(3) Uani 1 1 d . . . . .
H00E H 0.337048 0.207450 0.224467 0.038 Uiso 1 1 calc R U . . .
C00F C 0.46784(14) 0.54484(12) 0.32944(5) 0.0287(3) Uani 1 1 d . . . . .
C00G C 0.62921(15) 0.59191(13) 0.45687(5) 0.0299(3) Uani 1 1 d . . . . .
H00D H 0.531647 0.558755 0.460546 0.045 Uiso 1 1 calc R U . . .
H00F H 0.681937 0.604097 0.490954 0.045 Uiso 1 1 calc R U . . .
H00G H 0.684216 0.535703 0.437224 0.045 Uiso 1 1 calc R U . . .
C00H C 0.23152(15) 0.36503(13) 0.23459(5) 0.0303(3) Uani 1 1 d . . . . .
H00H H 0.210948 0.382045 0.199015 0.036 Uiso 1 1 calc R U . . .
C00I C 0.59425(15) 0.93271(12) 0.38116(6) 0.0302(3) Uani 1 1 d . . . . .
H00I H 0.586142 1.009103 0.364843 0.036 Uiso 1 1 calc R U . . .
C00J C 0.01590(14) 0.48580(13) 0.38184(5) 0.0294(3) Uani 1 1 d . . . . .
C00K C 0.24907(16) 0.69506(13) 0.46714(5) 0.0310(3) Uani 1 1 d . . . . .
H00J H 0.326278 0.752183 0.460302 0.047 Uiso 1 1 calc R U . . .
H00K H 0.293786 0.622717 0.483410 0.047 Uiso 1 1 calc R U . . .
H00L H 0.183931 0.732275 0.490121 0.047 Uiso 1 1 calc R U . . .
C00L C 0.70036(15) 0.91661(13) 0.42217(6) 0.0315(3) Uani 1 1 d . . . . .
C00M C 0.39189(16) 0.86739(13) 0.31642(6) 0.0317(3) Uani 1 1 d . . . . .
H00M H 0.445031 0.871655 0.285774 0.048 Uiso 1 1 calc R U . . .
H00N H 0.343084 0.944440 0.321237 0.048 Uiso 1 1 calc R U . . .
H00O H 0.318271 0.803236 0.312107 0.048 Uiso 1 1 calc R U . . .
C00N C 0.33673(17) 0.27905(13) 0.39489(6) 0.0339(3) Uani 1 1 d . . . . .
H00P H 0.293692 0.340299 0.417028 0.041 Uiso 1 1 calc R U . . .
C00O C 0.11763(16) 0.56343(14) 0.25069(5) 0.0332(3) Uani 1 1 d . . . . .
H00Q H 0.090117 0.611052 0.280703 0.040 Uiso 1 1 calc R U . . .
C00P C 0.10083(17) 0.77652(13) 0.38996(6) 0.0363(3) Uani 1 1 d . . . . .
H00R H 0.181989 0.832543 0.386655 0.054 Uiso 1 1 calc R U . . .
H00S H 0.029279 0.813932 0.410459 0.054 Uiso 1 1 calc R U . . .
H00T H 0.053157 0.756856 0.355771 0.054 Uiso 1 1 calc R U . . .
C00Q C -0.10892(16) 0.52288(18) 0.34157(6) 0.0427(4) Uani 1 1 d . . . . .
H00U H -0.091621 0.604895 0.329823 0.064 Uiso 1 1 calc R U . . .
H00V H -0.202364 0.519981 0.356797 0.064 Uiso 1 1 calc R U . . .
H00W H -0.112651 0.467501 0.312330 0.064 Uiso 1 1 calc R U . . .
C00R C -0.01542(17) 0.35835(14) 0.39932(6) 0.0392(4) Uani 1 1 d . . . . .
H00X H -0.113335 0.355371 0.411332 0.059 Uiso 1 1 calc R U . . .
H00Y H 0.058185 0.335155 0.427380 0.059 Uiso 1 1 calc R U . . .
H00Z H -0.011229 0.302602 0.370490 0.059 Uiso 1 1 calc R U . . .
C00S C 0.2794(2) 0.15444(14) 0.40876(6) 0.0416(4) Uani 1 1 d . . . . .
H010 H 0.172393 0.152383 0.401464 0.062 Uiso 1 1 calc R U . . .
H011 H 0.306205 0.138750 0.445360 0.062 Uiso 1 1 calc R U . . .
H012 H 0.323240 0.092763 0.388310 0.062 Uiso 1 1 calc R U . . .
C00T C 0.22823(19) 0.63727(14) 0.22331(6) 0.0385(4) Uani 1 1 d . . . . .
H013 H 0.246993 0.596799 0.191345 0.058 Uiso 1 1 calc R U . . .
H014 H 0.320283 0.644521 0.245671 0.058 Uiso 1 1 calc R U . . .
H015 H 0.187977 0.717609 0.215439 0.058 Uiso 1 1 calc R U . . .
C00U C 0.50435(19) 0.28272(15) 0.40639(7) 0.0453(4) Uani 1 1 d . . . . .
H016 H 0.548567 0.222400 0.385377 0.068 Uiso 1 1 calc R U . . .
H017 H 0.531158 0.265271 0.442833 0.068 Uiso 1 1 calc R U . . .
H018 H 0.540358 0.362824 0.398290 0.068 Uiso 1 1 calc R U . . .
C00V C 0.80301(18) 1.01701(15) 0.44101(7) 0.0438(4) Uani 1 1 d . . . . .
H019 H 0.887645 1.018071 0.420876 0.066 Uiso 1 1 calc R U . . .
H01A H 0.836803 1.004018 0.477323 0.066 Uiso 1 1 calc R U . . .
H01B H 0.751221 1.094130 0.437069 0.066 Uiso 1 1 calc R U . . .
C00X C -0.02127(18) 0.54371(19) 0.21364(6) 0.0473(4) Uani 1 1 d . . . . .
H01C H -0.065467 0.621698 0.203820 0.071 Uiso 1 1 calc R U . . .
H01D H -0.091602 0.495105 0.230578 0.071 Uiso 1 1 calc R U . . .
H01E H 0.004626 0.501733 0.182873 0.071 Uiso 1 1 calc R U . . .


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
O001 C00F 1.1628(17) . ?
B1 C00F 1.466(2) . ?
B1 C009 1.5003(19) . ?
B1 C003 1.6083(19) . ?
N002 C009 1.3578(17) . ?
N002 C004 1.4414(16) . ?
N002 C00J 1.5043(16) . ?
C003 C005 1.4093(19) . ?
C003 C007 1.4138(18) . ?
C004 C006 1.4134(19) . ?
C004 C00C 1.4136(19) . ?
C005 C00I 1.3968(19) . ?
C005 C00M 1.5104(19) . ?
C006 C00H 1.3968(19) . ?
C006 C00O 1.517(2) . ?
C007 C00B 1.3934(19) . ?
C007 C00G 1.5087(19) . ?
C008 C00E 1.382(2) . ?
C008 C00C 1.3931(19) . ?
C008 H008 0.9500 . ?
C009 C00A 1.5289(17) . ?
C00A C00K 1.5276(18) . ?
C00A C00P 1.5378(19) . ?
C00A C00D 1.5413(18) . ?
C00B C00L 1.392(2) . ?
C00B H00B 0.9500 . ?
C00C C00N 1.5218(19) . ?
C00D C00J 1.5302(19) . ?
C00D H00A 0.9900 . ?
C00D H00C 0.9900 . ?
C00E C00H 1.380(2) . ?
C00E H00E 0.9500 . ?
C00G H00D 0.9800 . ?
C00G H00F 0.9800 . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9500 . ?
C00I C00L 1.385(2) . ?
C00I H00I 0.9500 . ?
C00J C00R 1.525(2) . ?
C00J C00Q 1.531(2) . ?
C00K H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00L C00V 1.510(2) . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N C00U 1.535(2) . ?
C00N C00S 1.537(2) . ?
C00N H00P 1.0000 . ?
C00O C00X 1.536(2) . ?
C00O C00T 1.536(2) . ?
C00O H00Q 1.0000 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00Q H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00R H00Z 0.9800 . ?
C00S H010 0.9800 . ?
C00S H011 0.9800 . ?
C00S H012 0.9800 . ?
C00T H013 0.9800 . ?
C00T H014 0.9800 . ?
C00T H015 0.9800 . ?
C00U H016 0.9800 . ?
C00U H017 0.9800 . ?
C00U H018 0.9800 . ?
C00V H019 0.9800 . ?
C00V H01A 0.9800 . ?
C00V H01B 0.9800 . ?
C00X H01C 0.9800 . ?
C00X H01D 0.9800 . ?
C00X H01E 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
C00F B1 C009 120.02(12) . . ?
C00F B1 C003 111.03(11) . . ?
C009 B1 C003 128.94(12) . . ?
C009 N002 C004 121.44(10) . . ?
C009 N002 C00J 115.26(10) . . ?
C004 N002 C00J 123.25(10) . . ?
C005 C003 C007 117.57(12) . . ?
C005 C003 B1 121.43(12) . . ?
C007 C003 B1 120.92(11) . . ?
C006 C004 C00C 120.83(12) . . ?
C006 C004 N002 119.84(12) . . ?
C00C C004 N002 119.22(11) . . ?
C00I C005 C003 120.06(12) . . ?
C00I C005 C00M 117.80(12) . . ?
C003 C005 C00M 122.13(12) . . ?
C00H C006 C004 118.09(13) . . ?
C00H C006 C00O 117.60(12) . . ?
C004 C006 C00O 124.19(12) . . ?
C00B C007 C003 120.61(12) . . ?
C00B C007 C00G 118.33(12) . . ?
C003 C007 C00G 121.06(12) . . ?
C00E C008 C00C 121.54(13) . . ?
C00E C008 H008 119.2 . . ?
C00C C008 H008 119.2 . . ?
N002 C009 B1 126.21(12) . . ?
N002 C009 C00A 108.02(11) . . ?
B1 C009 C00A 125.74(12) . . ?
C00K C00A C009 113.81(11) . . ?
C00K C00A C00P 108.52(12) . . ?
C009 C00A C00P 109.79(11) . . ?
C00K C00A C00D 109.88(11) . . ?
C009 C00A C00D 102.90(11) . . ?
C00P C00A C00D 111.92(11) . . ?
C00L C00B C007 121.87(13) . . ?
C00L C00B H00B 119.1 . . ?
C007 C00B H00B 119.1 . . ?
C008 C00C C004 118.16(13) . . ?
C008 C00C C00N 117.96(12) . . ?
C004 C00C C00N 123.82(12) . . ?
C00J C00D C00A 107.36(11) . . ?
C00J C00D H00A 110.2 . . ?
C00A C00D H00A 110.2 . . ?
C00J C00D H00C 110.2 . . ?
C00A C00D H00C 110.2 . . ?
H00A C00D H00C 108.5 . . ?
C00H C00E C008 119.79(13) . . ?
C00H C00E H00E 120.1 . . ?
C008 C00E H00E 120.1 . . ?
O001 C00F B1 171.27(14) . . ?
C007 C00G H00D 109.5 . . ?
C007 C00G H00F 109.5 . . ?
H00D C00G H00F 109.5 . . ?
C007 C00G H00G 109.5 . . ?
H00D C00G H00G 109.5 . . ?
H00F C00G H00G 109.5 . . ?
C00E C00H C006 121.46(13) . . ?
C00E C00H H00H 119.3 . . ?
C006 C00H H00H 119.3 . . ?
C00L C00I C005 122.54(13) . . ?
C00L C00I H00I 118.7 . . ?
C005 C00I H00I 118.7 . . ?
N002 C00J C00R 112.03(11) . . ?
N002 C00J C00D 100.59(10) . . ?
C00R C00J C00D 111.74(12) . . ?
N002 C00J C00Q 111.85(11) . . ?
C00R C00J C00Q 107.86(13) . . ?
C00D C00J C00Q 112.76(12) . . ?
C00A C00K H00J 109.5 . . ?
C00A C00K H00K 109.5 . . ?
H00J C00K H00K 109.5 . . ?
C00A C00K H00L 109.5 . . ?
H00J C00K H00L 109.5 . . ?
H00K C00K H00L 109.5 . . ?
C00I C00L C00B 117.32(13) . . ?
C00I C00L C00V 121.53(14) . . ?
C00B C00L C00V 121.15(14) . . ?
C005 C00M H00M 109.5 . . ?
C005 C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C005 C00M H00O 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00C C00N C00U 110.55(13) . . ?
C00C C00N C00S 111.85(12) . . ?
C00U C00N C00S 109.62(13) . . ?
C00C C00N H00P 108.2 . . ?
C00U C00N H00P 108.2 . . ?
C00S C00N H00P 108.2 . . ?
C006 C00O C00X 112.01(13) . . ?
C006 C00O C00T 110.97(12) . . ?
C00X C00O C00T 108.95(13) . . ?
C006 C00O H00Q 108.3 . . ?
C00X C00O H00Q 108.3 . . ?
C00T C00O H00Q 108.3 . . ?
C00A C00P H00R 109.5 . . ?
C00A C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00A C00P H00T 109.5 . . ?
H00R C00P H00T 109.5 . . ?
H00S C00P H00T 109.5 . . ?
C00J C00Q H00U 109.5 . . ?
C00J C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00J C00Q H00W 109.5 . . ?
H00U C00Q H00W 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
C00J C00R H00X 109.5 . . ?
C00J C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00J C00R H00Z 109.5 . . ?
H00X C00R H00Z 109.5 . . ?
H00Y C00R H00Z 109.5 . . ?
C00N C00S H010 109.5 . . ?
C00N C00S H011 109.5 . . ?
H010 C00S H011 109.5 . . ?
C00N C00S H012 109.5 . . ?
H010 C00S H012 109.5 . . ?
H011 C00S H012 109.5 . . ?
C00O C00T H013 109.5 . . ?
C00O C00T H014 109.5 . . ?
H013 C00T H014 109.5 . . ?
C00O C00T H015 109.5 . . ?
H013 C00T H015 109.5 . . ?
H014 C00T H015 109.5 . . ?
C00N C00U H016 109.5 . . ?
C00N C00U H017 109.5 . . ?
H016 C00U H017 109.5 . . ?
C00N C00U H018 109.5 . . ?
H016 C00U H018 109.5 . . ?
H017 C00U H018 109.5 . . ?
C00L C00V H019 109.5 . . ?
C00L C00V H01A 109.5 . . ?
H019 C00V H01A 109.5 . . ?
C00L C00V H01B 109.5 . . ?
H019 C00V H01B 109.5 . . ?
H01A C00V H01B 109.5 . . ?
C00O C00X H01C 109.5 . . ?
C00O C00X H01D 109.5 . . ?
H01C C00X H01D 109.5 . . ?
C00O C00X H01E 109.5 . . ?
H01C C00X H01E 109.5 . . ?
H01D C00X H01E 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
C00F B1 C003 C005 91.33(15) . . . . ?
C009 B1 C003 C005 -88.45(17) . . . . ?
C00F B1 C003 C007 -85.53(15) . . . . ?
C009 B1 C003 C007 94.69(17) . . . . ?
C009 N002 C004 C006 -85.87(15) . . . . ?
C00J N002 C004 C006 91.30(15) . . . . ?
C009 N002 C004 C00C 90.43(15) . . . . ?
C00J N002 C004 C00C -92.40(15) . . . . ?
C007 C003 C005 C00I -1.90(18) . . . . ?
B1 C003 C005 C00I -178.86(12) . . . . ?
C007 C003 C005 C00M 177.25(12) . . . . ?
B1 C003 C005 C00M 0.29(19) . . . . ?
C00C C004 C006 C00H 4.40(19) . . . . ?
N002 C004 C006 C00H -179.36(11) . . . . ?
C00C C004 C006 C00O -171.50(12) . . . . ?
N002 C004 C006 C00O 4.74(19) . . . . ?
C005 C003 C007 C00B 0.92(18) . . . . ?
B1 C003 C007 C00B 177.90(12) . . . . ?
C005 C003 C007 C00G -179.35(11) . . . . ?
B1 C003 C007 C00G -2.38(18) . . . . ?
C004 N002 C009 B1 -2.70(19) . . . . ?
C00J N002 C009 B1 179.92(12) . . . . ?
C004 N002 C009 C00A 175.58(11) . . . . ?
C00J N002 C009 C00A -1.80(15) . . . . ?
C00F B1 C009 N002 0.4(2) . . . . ?
C003 B1 C009 N002 -179.84(12) . . . . ?
C00F B1 C009 C00A -177.59(12) . . . . ?
C003 B1 C009 C00A 2.2(2) . . . . ?
N002 C009 C00A C00K 134.72(12) . . . . ?
B1 C009 C00A C00K -46.98(18) . . . . ?
N002 C009 C00A C00P -103.42(13) . . . . ?
B1 C009 C00A C00P 74.87(16) . . . . ?
N002 C009 C00A C00D 15.89(13) . . . . ?
B1 C009 C00A C00D -165.82(12) . . . . ?
C003 C007 C00B C00L 0.2(2) . . . . ?
C00G C007 C00B C00L -179.52(12) . . . . ?
C00E C008 C00C C004 -0.4(2) . . . . ?
C00E C008 C00C C00N -177.56(13) . . . . ?
C006 C004 C00C C008 -2.89(19) . . . . ?
N002 C004 C00C C008 -179.15(11) . . . . ?
C006 C004 C00C C00N 174.09(12) . . . . ?
N002 C004 C00C C00N -2.18(19) . . . . ?
C00K C00A C00D C00J -145.57(12) . . . . ?
C009 C00A C00D C00J -24.02(14) . . . . ?
C00P C00A C00D C00J 93.79(14) . . . . ?
C00C C008 C00E C00H 2.1(2) . . . . ?
C008 C00E C00H C006 -0.5(2) . . . . ?
C004 C006 C00H C00E -2.7(2) . . . . ?
C00O C006 C00H C00E 173.47(12) . . . . ?
C003 C005 C00I C00L 1.8(2) . . . . ?
C00M C005 C00I C00L -177.35(13) . . . . ?
C009 N002 C00J C00R -131.94(12) . . . . ?
C004 N002 C00J C00R 50.74(16) . . . . ?
C009 N002 C00J C00D -13.11(14) . . . . ?
C004 N002 C00J C00D 169.56(12) . . . . ?
C009 N002 C00J C00Q 106.82(14) . . . . ?
C004 N002 C00J C00Q -70.51(17) . . . . ?
C00A C00D C00J N002 22.40(13) . . . . ?
C00A C00D C00J C00R 141.44(12) . . . . ?
C00A C00D C00J C00Q -96.87(14) . . . . ?
C005 C00I C00L C00B -0.7(2) . . . . ?
C005 C00I C00L C00V 179.60(14) . . . . ?
C007 C00B C00L C00I -0.4(2) . . . . ?
C007 C00B C00L C00V 179.38(13) . . . . ?
C008 C00C C00N C00U 62.51(16) . . . . ?
C004 C00C C00N C00U -114.47(14) . . . . ?
C008 C00C C00N C00S -59.95(17) . . . . ?
C004 C00C C00N C00S 123.06(14) . . . . ?
C00H C006 C00O C00X 60.84(17) . . . . ?
C004 C006 C00O C00X -123.25(14) . . . . ?
C00H C006 C00O C00T -61.18(16) . . . . ?
C004 C006 C00O C00T 114.74(14) . . . . ?


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

data_1-Se
_database_code_depnum_ccdc_archive 'CCDC 2392200'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-05-23
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C29 H42 B N Se, C4 H8 O'
_chemical_formula_sum            'C33 H50 B N O Se'
_chemical_formula_weight         566.51
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'


_cell_length_a                   14.23860(10)
_cell_length_b                   14.04470(10)
_cell_length_c                   15.38680(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3077.00(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45877
_cell_measurement_theta_min      4.2130
_cell_measurement_theta_max      74.7090

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.0281
0 0 1 0.3091
-2 -1 2 0.1969
2 1 -2 0.1625
-1 1 0 0.0399
1 -1 0 0.0181
1 0 0 0.0119
2 1 0 0.0064
-2 -1 0 0.0331
1 1 0 0.0087

_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.931
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -97.00 -22.00   0.50    0.08    --  -69.46 126.00 -90.00  150
  2  ω    -96.00 -31.00   0.50    0.08    --  -76.38 114.00 -16.00  130
  3  ω    -80.00 -14.00   0.50    0.08    --  -60.08 114.00 -16.00  132
  4  ω    -89.00 -24.00   0.50    0.08    --  -69.46 114.00 -16.00  130
  5  ω    -92.00 -31.00   0.50    0.08    --  -76.38 112.00  30.00  122
  6  ω    -92.00 -31.00   0.50    0.08    --  -76.38 112.00  60.00  122
  7  ω    -97.00 -22.00   0.50    0.08    --  -69.46 126.00  90.00  150
  8  ω    -92.00 -31.00   0.50    0.08    --  -76.38 112.00 150.00  122
  9  ω    -92.00 -31.00   0.50    0.08    --  -76.38 112.00 -90.00  122
 10  ω    -92.00 -31.00   0.50    0.08    --  -76.38 112.00-120.00  122
 11  ω   -125.00 -91.00   0.50    0.08    --  -79.50 -61.00 -15.76   68
 12  ω   -126.00 -92.00   0.50    0.08    --  -79.50 -57.00-114.97   68
 13  ω   -125.00 -91.00   0.50    0.08    --  -79.50 -60.00  21.33   68
 14  ω   -121.00 -86.00   0.50    0.08    --  -74.00 -57.00  18.70   70
 15  ω   -121.00 -86.00   0.50    0.08    --  -74.00 -57.00  48.58   70
 16  ω   -120.00 -86.00   0.50    0.08    --  -74.00 -59.00 120.60   68
 17  ω   -117.00 -83.00   0.50    0.08    --  -70.00 -56.00 147.79   68
 18  ω   -125.00 -90.00   0.50    0.08    --  -78.00 -57.00 161.42   70
 19  ω   -127.00 -92.00   0.50    0.08    --  -79.50 -55.00  -2.53   70
 20  ω   -110.00 -75.00   0.50    0.08    --  -62.00 -51.00  70.53   70
 21  ω   -110.00 -75.00   0.50    0.08    --  -62.00 -51.00 -60.42   70
 22  ω   -118.00 -83.00   0.50    0.08    --  -70.00 -53.00-113.43   70
 23  ω   -122.00 -87.00   0.50    0.08    --  -74.00 -53.00 -88.70   70
 24  ω   -128.00 -93.00   0.50    0.08    --  -79.50 -50.00 -77.44   70
 25  ω    -91.00 -56.00   0.50    0.08    --  -42.00 -49.00  10.25   70
 26  ω   -115.00 -80.00   0.50    0.08    --  -66.00 -48.00 167.78   70
 27  ω   -129.00 -93.00   0.50    0.08    --  -79.50 -48.00  94.62   72
 28  ω   -120.00 -82.00   0.50    0.08    --  -70.00 -43.00 112.99   76
 29  ω   -128.00 -93.00   0.50    0.08    --  -79.50 -49.00  31.63   70
 30  ω   -124.00 -86.00   0.50    0.08    --  -74.00 -43.00  54.80   76
 31  ω    -99.00 -64.00   0.50    0.08    --  -50.00 -47.00 -41.14   70
 32  ω   -123.00 -87.00   0.50    0.08    --  -74.00 -46.00-144.44   72
 33  ω   -124.00 -86.00   0.50    0.08    --  -74.00 -42.00-164.05   76
 34  ω   -124.00 -86.00   0.50    0.08    --  -74.00 -42.00 -75.10   76
 35  ω   -130.00 -91.00   0.50    0.08    --  -79.50 -39.00 -53.49   78
 36  ω   -126.00 -93.00   0.50    0.08    --  -79.50-120.00  48.94   66
 37  ω   -126.00 -92.00   0.50    0.08    --  -79.50-123.00  87.43   68
 38  ω   -126.00 -93.00   0.50    0.08    --  -79.50-121.00 -32.20   66
 39  ω   -126.00 -93.00   0.50    0.08    --  -79.50-121.00-153.02   66
 40  ω     25.00  54.00   0.50    0.08    --   14.00  61.00  78.05   58
 41  ω     34.00  60.00   0.50    0.08    --   22.00  58.00 114.60   52
 42  ω     34.00  60.00   0.50    0.08    --   22.00  59.00  19.20   52
 43  ω     34.00  60.00   0.50    0.08    --   22.00  58.00 156.41   52
 44  ω     34.00  60.00   0.50    0.08    --   22.00  59.00 -20.81   52
 45  ω     30.00  56.00   0.50    0.08    --   18.00  60.00 -63.93   52
 46  ω     34.00  60.00   0.50    0.08    --   22.00  57.00-102.32   52
 47  ω     30.00  56.00   0.50    0.08    --   18.00  60.00-160.33   52
 48  ω     52.00  87.00   0.50    0.08    --   38.00  50.00-143.21   70
 49  ω     60.00  95.00   0.50    0.08    --   46.00  50.00 -76.30   70
 50  ω     29.00  79.00   0.50    0.08    --   71.20 -95.00  90.00  100
 51  ω     32.00  98.00   0.50    0.08    --   78.00-115.00 -75.54  132
 52  ω     39.00  97.00   0.50    0.08    --   84.40-114.00-107.00  116
 53  ω     31.00  93.00   0.50    0.08    --   76.43-112.00-150.00  124
 54  ω     26.00  91.00   0.50    0.08    --   71.20-114.00-107.00  130
 55  ω     31.00  96.00   0.50    0.08    --   76.43-114.00-107.00  130
 56  ω     13.00  78.00   0.50    0.08    --   58.34-114.00-107.00  130
 57  ω     39.00  93.00   0.50    0.08    --   84.40-112.00 -60.00  108
 58  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00   0.00  100
 59  ω     31.00  75.00   0.50    0.08    --   76.43-112.00  30.00   88
 60  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00  60.00  100
 61  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00  30.00  100
 62  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00  90.00  100
 63  ω     34.00  84.00   0.50    0.08    --   76.43 -95.00 120.00  100
 64  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00 150.00  100
 65  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00 120.00  100
 66  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00 -30.00  100
 67  ω     34.00  84.00   0.50    0.08    --   76.43 -95.00 -60.00  100
 68  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00 -60.00  100
 69  ω     42.00  92.00   0.50    0.08    --   84.40 -95.00-150.00  100
 70  ω     48.00 135.00   0.50    0.08    --   84.40  15.00 -90.00  174
 71  ω     48.00 135.00   0.50    0.08    --   84.40  15.00-150.00  174
 72  ω     48.00 135.00   0.50    0.08    --   84.40  15.00 120.00  174
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0906478000
_diffrn_orient_matrix_UB_12      0.0320380000
_diffrn_orient_matrix_UB_13      -0.0462576000
_diffrn_orient_matrix_UB_21      0.0393336000
_diffrn_orient_matrix_UB_22      0.0367279000
_diffrn_orient_matrix_UB_23      0.0869790000
_diffrn_orient_matrix_UB_31      0.0441166000
_diffrn_orient_matrix_UB_32      -0.0983420000
_diffrn_orient_matrix_UB_33      0.0174224000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            76743
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.262
_diffrn_reflns_theta_max         74.851
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6208
_reflns_number_gt                5880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The disordered THF moiety was treated with SIMU and RIGU. One reflection was 
 removed as an outlier.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0589P)²+1.0579P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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 2656 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(13)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6208
_refine_ls_number_parameters     391
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.058
_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_
_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_1 B 0.0035(3) 0.5046(3) 0.5639(3) 0.0205(8) Uani 1 1 d . . . . .
Se2_1 Se -0.05744(2) 0.59445(2) 0.63497(4) 0.02162(12) Uani 1 1 d . . . . .
C1_2 C -0.0460(3) 0.5512(3) 0.3971(2) 0.0227(8) Uani 1 1 d . . . . .
C2_2 C 0.0240(3) 0.5561(3) 0.4731(2) 0.0196(7) Uani 1 1 d . . . . .
N3_2 N 0.0935(2) 0.6141(2) 0.45201(19) 0.0189(6) Uani 1 1 d . . . . .
C4_2 C 0.0702(3) 0.6780(3) 0.3744(3) 0.0244(8) Uani 1 1 d . . . . .
C5_2 C 0.0010(3) 0.6138(3) 0.3273(3) 0.0253(8) Uani 1 1 d . . . . .
H5A_2 H 0.034152 0.573657 0.284196 0.030 Uiso 1 1 calc R U . . .
H5B_2 H -0.046680 0.652475 0.296469 0.030 Uiso 1 1 calc R U . . .
C6_2 C -0.1452(3) 0.5864(3) 0.4187(3) 0.0290(9) Uani 1 1 d . . . . .
H6A_2 H -0.184789 0.582072 0.366791 0.044 Uiso 1 1 calc R U . . .
H6B_2 H -0.142266 0.652717 0.438281 0.044 Uiso 1 1 calc R U . . .
H6C_2 H -0.171985 0.546789 0.464973 0.044 Uiso 1 1 calc R U . . .
C7_2 C -0.0494(3) 0.4471(3) 0.3667(3) 0.0279(9) Uani 1 1 d . . . . .
H7A_2 H -0.088045 0.442407 0.314207 0.042 Uiso 1 1 calc R U . . .
H7B_2 H -0.076794 0.407523 0.412671 0.042 Uiso 1 1 calc R U . . .
H7C_2 H 0.014378 0.425000 0.353978 0.042 Uiso 1 1 calc R U . . .
C8_2 C 0.0220(3) 0.7681(3) 0.4078(3) 0.0291(9) Uani 1 1 d . . . . .
H8A_2 H -0.004859 0.803194 0.358680 0.044 Uiso 1 1 calc R U . . .
H8B_2 H 0.068156 0.808254 0.437616 0.044 Uiso 1 1 calc R U . . .
H8C_2 H -0.028066 0.750564 0.448394 0.044 Uiso 1 1 calc R U . . .
C9_2 C 0.1569(3) 0.7037(3) 0.3217(3) 0.0313(9) Uani 1 1 d . . . . .
H9A_2 H 0.138641 0.744367 0.272736 0.047 Uiso 1 1 calc R U . . .
H9B_2 H 0.186327 0.645477 0.299618 0.047 Uiso 1 1 calc R U . . .
H9C_2 H 0.201575 0.737962 0.358711 0.047 Uiso 1 1 calc R U . . .
C1_3 C 0.1446(3) 0.7492(3) 0.5985(3) 0.0202(8) Uani 1 1 d . . . . .
H1_3 H 0.080309 0.737653 0.574647 0.024 Uiso 1 1 calc R U . . .
C2_3 C 0.1409(3) 0.7374(3) 0.6968(3) 0.0279(9) Uani 1 1 d . . . . .
H2A_3 H 0.122841 0.671899 0.711015 0.042 Uiso 1 1 calc R U . . .
H2B_3 H 0.094594 0.781638 0.721055 0.042 Uiso 1 1 calc R U . . .
H2C_3 H 0.202868 0.751073 0.721531 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.1735(3) 0.8520(3) 0.5762(3) 0.0268(8) Uani 1 1 d . . . . .
H3A_3 H 0.182667 0.857769 0.513329 0.040 Uiso 1 1 calc R U . . .
H3B_3 H 0.232254 0.867598 0.606235 0.040 Uiso 1 1 calc R U . . .
H3C_3 H 0.124071 0.895923 0.594965 0.040 Uiso 1 1 calc R U . . .
C1_4 C 0.1870(3) 0.6138(3) 0.4915(2) 0.0199(7) Uani 1 1 d . . . . .
C2_4 C 0.2522(3) 0.5492(3) 0.4559(2) 0.0215(7) Uani 1 1 d . . . . .
C3_4 C 0.3428(3) 0.5486(3) 0.4900(3) 0.0254(8) Uani 1 1 d . . . . .
H3_4 H 0.387786 0.505240 0.467427 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.3686(3) 0.6105(3) 0.5564(3) 0.0259(8) Uani 1 1 d . . . . .
H4_4 H 0.430338 0.608492 0.579715 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.3038(3) 0.6748(3) 0.5884(3) 0.0240(8) Uani 1 1 d . . . . .
H5_4 H 0.322696 0.718403 0.632281 0.029 Uiso 1 1 calc R U . . .
C6_4 C 0.2112(3) 0.6776(2) 0.5580(2) 0.0195(7) Uani 1 1 d . . . . .
C1_5 C 0.0128(3) 0.3947(2) 0.5869(2) 0.0206(7) Uani 1 1 d . . . . .
C2_5 C -0.0651(3) 0.3323(3) 0.5828(2) 0.0235(8) Uani 1 1 d . . . . .
C3_5 C -0.0532(3) 0.2353(3) 0.6012(3) 0.0290(9) Uani 1 1 d . . . . .
H3_5 H -0.105467 0.193789 0.595146 0.035 Uiso 1 1 calc R U . . .
C4_5 C 0.0318(3) 0.1980(3) 0.6279(3) 0.0309(8) Uani 1 1 d . . . . .
C5_5 C 0.1063(3) 0.2609(2) 0.6386(3) 0.0272(7) Uani 1 1 d . . . . .
H5_5 H 0.164730 0.237156 0.659176 0.033 Uiso 1 1 calc R U . . .
C6_5 C 0.0980(3) 0.3578(3) 0.6201(2) 0.0230(8) Uani 1 1 d . . . . .
C7_5 C -0.1640(3) 0.3660(3) 0.5635(3) 0.0313(9) Uani 1 1 d . . . . .
H7A_5 H -0.205824 0.310852 0.558598 0.047 Uiso 1 1 calc R U . . .
H7B_5 H -0.164401 0.401570 0.508684 0.047 Uiso 1 1 calc R U . . .
H7C_5 H -0.185717 0.407362 0.610666 0.047 Uiso 1 1 calc R U . . .
C8_5 C 0.0424(4) 0.0921(3) 0.6442(6) 0.0451(14) Uani 1 1 d . . . . .
H8A_5 H 0.108785 0.074349 0.639328 0.068 Uiso 1 1 calc R U . . .
H8B_5 H 0.005683 0.056667 0.601192 0.068 Uiso 1 1 calc R U . . .
H8C_5 H 0.019716 0.076890 0.702721 0.068 Uiso 1 1 calc R U . . .
C9_5 C 0.1792(2) 0.4226(3) 0.6416(4) 0.0265(8) Uani 1 1 d . . . . .
H9A_5 H 0.226594 0.386934 0.674380 0.040 Uiso 1 1 calc R U . . .
H9B_5 H 0.156634 0.476075 0.676806 0.040 Uiso 1 1 calc R U . . .
H9C_5 H 0.206984 0.446771 0.587749 0.040 Uiso 1 1 calc R U . . .
C1_6 C 0.2301(3) 0.4803(3) 0.3819(3) 0.0272(8) Uani 1 1 d . . . . .
H1_6 H 0.167385 0.497928 0.357412 0.033 Uiso 1 1 calc R U . . .
C2_6 C 0.2242(3) 0.3773(3) 0.4148(3) 0.0354(10) Uani 1 1 d . . . . .
H2A_6 H 0.210692 0.334677 0.365911 0.053 Uiso 1 1 calc R U . . .
H2B_6 H 0.173995 0.372085 0.458097 0.053 Uiso 1 1 calc R U . . .
H2C_6 H 0.284193 0.359241 0.441333 0.053 Uiso 1 1 calc R U . . .
C3_6 C 0.3029(3) 0.4876(3) 0.3087(3) 0.0341(9) Uani 1 1 d . . . . .
H3A_6 H 0.280448 0.452472 0.257729 0.051 Uiso 1 1 calc R U . . .
H3B_6 H 0.362607 0.460408 0.328331 0.051 Uiso 1 1 calc R U . . .
H3C_6 H 0.312130 0.554659 0.293196 0.051 Uiso 1 1 calc R U . . .
O1_11 O 0.5272(10) 0.4125(12) 0.4232(10) 0.036(2) Uani 0.71(5) 1 d . U P A 1
C1_11 C 0.6197(8) 0.4521(11) 0.4044(12) 0.040(2) Uani 0.71(5) 1 d . U P A 1
H1A_11 H 0.658425 0.453550 0.457851 0.048 Uiso 0.71(5) 1 calc R U P A 1
H1B_11 H 0.613616 0.518009 0.382199 0.048 Uiso 0.71(5) 1 calc R U P A 1
C2_11 C 0.6665(13) 0.3878(12) 0.3350(12) 0.035(2) Uani 0.71(5) 1 d . U P A 1
H2A_11 H 0.694229 0.425638 0.287138 0.042 Uiso 0.71(5) 1 calc R U P A 1
H2B_11 H 0.715401 0.346270 0.360670 0.042 Uiso 0.71(5) 1 calc R U P A 1
C3_11 C 0.5810(15) 0.3301(16) 0.3042(17) 0.031(2) Uani 0.71(5) 1 d . U P A 1
H3A_11 H 0.546775 0.363309 0.257088 0.037 Uiso 0.71(5) 1 calc R U P A 1
H3B_11 H 0.599405 0.265799 0.284037 0.037 Uiso 0.71(5) 1 calc R U P A 1
C4_11 C 0.5232(15) 0.3253(16) 0.3865(18) 0.031(2) Uani 0.71(5) 1 d . U P A 1
H4A_11 H 0.457331 0.308301 0.372886 0.037 Uiso 0.71(5) 1 calc R U P A 1
H4B_11 H 0.549125 0.276813 0.426547 0.037 Uiso 0.71(5) 1 calc R U P A 1
O1_12 O 0.534(3) 0.429(3) 0.410(2) 0.036(3) Uani 0.29(5) 1 d . U P A 2
C1_12 C 0.613(2) 0.469(2) 0.378(3) 0.040(3) Uani 0.29(5) 1 d . U P A 2
H1A_12 H 0.655470 0.487694 0.426634 0.048 Uiso 0.29(5) 1 calc R U P A 2
H1B_12 H 0.597093 0.527235 0.345040 0.048 Uiso 0.29(5) 1 calc R U P A 2
C2_12 C 0.659(4) 0.403(3) 0.324(3) 0.035(3) Uani 0.29(5) 1 d . U P A 2
H2A_12 H 0.715948 0.378713 0.353062 0.042 Uiso 0.29(5) 1 calc R U P A 2
H2B_12 H 0.678766 0.435433 0.269415 0.042 Uiso 0.29(5) 1 calc R U P A 2
C3_12 C 0.592(4) 0.319(4) 0.302(5) 0.029(3) Uani 0.29(5) 1 d . U P A 2
H3A_12 H 0.552731 0.333673 0.250299 0.035 Uiso 0.29(5) 1 calc R U P A 2
H3B_12 H 0.626907 0.259601 0.291950 0.035 Uiso 0.29(5) 1 calc R U P A 2
C4_12 C 0.533(4) 0.314(4) 0.384(5) 0.031(3) Uani 0.29(5) 1 d . U P A 2
H4A_12 H 0.562525 0.273842 0.428964 0.038 Uiso 0.29(5) 1 calc R U P A 2
H4B_12 H 0.468455 0.290974 0.371955 0.038 Uiso 0.29(5) 1 calc R U P A 2


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_1 C1_5 1.589(5) . ?
B1_1 C2_2 1.600(5) . ?
B1_1 Se2_1 1.882(4) . ?
C1_2 C6_2 1.533(5) . ?
C1_2 C7_2 1.536(6) . ?
C1_2 C2_2 1.538(5) . ?
C1_2 C5_2 1.542(5) . ?
C2_2 N3_2 1.322(5) . ?
N3_2 C1_4 1.463(5) . ?
N3_2 C4_2 1.530(5) . ?
C4_2 C5_2 1.520(5) . ?
C4_2 C9_2 1.520(6) . ?
C4_2 C8_2 1.528(6) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C6_4 1.516(5) . ?
C1_3 C2_3 1.522(6) . ?
C1_3 C3_3 1.540(5) . ?
C1_3 H1_3 1.0000 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 C6_4 1.403(5) . ?
C1_4 C2_4 1.409(5) . ?
C2_4 C3_4 1.392(5) . ?
C2_4 C1_6 1.527(5) . ?
C3_4 C4_4 1.391(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.381(6) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.399(5) . ?
C5_4 H5_4 0.9500 . ?
C1_5 C6_5 1.414(5) . ?
C1_5 C2_5 1.415(5) . ?
C2_5 C3_5 1.402(6) . ?
C2_5 C7_5 1.515(6) . ?
C3_5 C4_5 1.382(6) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.390(6) . ?
C4_5 C8_5 1.516(5) . ?
C5_5 C6_5 1.395(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.508(5) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C3_6 1.535(5) . ?
C1_6 C2_6 1.535(6) . ?
C1_6 H1_6 1.0000 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
O1_11 C4_11 1.35(3) . ?
O1_11 C1_11 1.459(15) . ?
C1_11 C2_11 1.550(19) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 C3_11 1.54(3) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.51(3) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
O1_12 C1_12 1.35(4) . ?
O1_12 C4_12 1.66(8) . ?
C1_12 C2_12 1.41(5) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.56(9) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.52(7) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 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_5 B1_1 C2_2 128.2(3) . . ?
C1_5 B1_1 Se2_1 124.1(3) . . ?
C2_2 B1_1 Se2_1 106.8(3) . . ?
C6_2 C1_2 C7_2 110.1(3) . . ?
C6_2 C1_2 C2_2 114.7(3) . . ?
C7_2 C1_2 C2_2 107.1(3) . . ?
C6_2 C1_2 C5_2 111.6(3) . . ?
C7_2 C1_2 C5_2 110.1(3) . . ?
C2_2 C1_2 C5_2 102.9(3) . . ?
N3_2 C2_2 C1_2 109.0(3) . . ?
N3_2 C2_2 B1_1 129.0(3) . . ?
C1_2 C2_2 B1_1 121.7(3) . . ?
C2_2 N3_2 C1_4 125.2(3) . . ?
C2_2 N3_2 C4_2 113.0(3) . . ?
C1_4 N3_2 C4_2 121.5(3) . . ?
C5_2 C4_2 C9_2 114.4(3) . . ?
C5_2 C4_2 C8_2 111.1(3) . . ?
C9_2 C4_2 C8_2 110.3(3) . . ?
C5_2 C4_2 N3_2 99.5(3) . . ?
C9_2 C4_2 N3_2 112.3(3) . . ?
C8_2 C4_2 N3_2 108.7(3) . . ?
C4_2 C5_2 C1_2 106.7(3) . . ?
C4_2 C5_2 H5A_2 110.4 . . ?
C1_2 C5_2 H5A_2 110.4 . . ?
C4_2 C5_2 H5B_2 110.4 . . ?
C1_2 C5_2 H5B_2 110.4 . . ?
H5A_2 C5_2 H5B_2 108.6 . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_4 C1_3 C2_3 111.0(4) . . ?
C6_4 C1_3 C3_3 111.3(3) . . ?
C2_3 C1_3 C3_3 109.4(3) . . ?
C6_4 C1_3 H1_3 108.4 . . ?
C2_3 C1_3 H1_3 108.4 . . ?
C3_3 C1_3 H1_3 108.4 . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C6_4 C1_4 C2_4 122.2(3) . . ?
C6_4 C1_4 N3_2 121.7(3) . . ?
C2_4 C1_4 N3_2 116.1(3) . . ?
C3_4 C2_4 C1_4 117.9(3) . . ?
C3_4 C2_4 C1_6 117.9(3) . . ?
C1_4 C2_4 C1_6 124.2(3) . . ?
C4_4 C3_4 C2_4 121.2(4) . . ?
C4_4 C3_4 H3_4 119.4 . . ?
C2_4 C3_4 H3_4 119.4 . . ?
C5_4 C4_4 C3_4 119.6(4) . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C4_4 C5_4 C6_4 121.9(4) . . ?
C4_4 C5_4 H5_4 119.1 . . ?
C6_4 C5_4 H5_4 119.1 . . ?
C5_4 C6_4 C1_4 117.2(3) . . ?
C5_4 C6_4 C1_3 118.1(3) . . ?
C1_4 C6_4 C1_3 124.7(3) . . ?
C6_5 C1_5 C2_5 117.5(3) . . ?
C6_5 C1_5 B1_1 120.6(3) . . ?
C2_5 C1_5 B1_1 121.7(3) . . ?
C3_5 C2_5 C1_5 119.9(4) . . ?
C3_5 C2_5 C7_5 117.1(4) . . ?
C1_5 C2_5 C7_5 123.0(3) . . ?
C4_5 C3_5 C2_5 122.3(4) . . ?
C4_5 C3_5 H3_5 118.9 . . ?
C2_5 C3_5 H3_5 118.9 . . ?
C3_5 C4_5 C5_5 117.6(3) . . ?
C3_5 C4_5 C8_5 120.6(4) . . ?
C5_5 C4_5 C8_5 121.8(4) . . ?
C4_5 C5_5 C6_5 122.0(4) . . ?
C4_5 C5_5 H5_5 119.0 . . ?
C6_5 C5_5 H5_5 119.0 . . ?
C5_5 C6_5 C1_5 120.3(4) . . ?
C5_5 C6_5 C9_5 118.6(3) . . ?
C1_5 C6_5 C9_5 121.0(3) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C2_4 C1_6 C3_6 111.4(3) . . ?
C2_4 C1_6 C2_6 111.3(3) . . ?
C3_6 C1_6 C2_6 110.0(3) . . ?
C2_4 C1_6 H1_6 108.0 . . ?
C3_6 C1_6 H1_6 108.0 . . ?
C2_6 C1_6 H1_6 108.0 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C4_11 O1_11 C1_11 107.6(12) . . ?
O1_11 C1_11 C2_11 107.6(10) . . ?
O1_11 C1_11 H1A_11 110.2 . . ?
C2_11 C1_11 H1A_11 110.2 . . ?
O1_11 C1_11 H1B_11 110.2 . . ?
C2_11 C1_11 H1B_11 110.2 . . ?
H1A_11 C1_11 H1B_11 108.5 . . ?
C3_11 C2_11 C1_11 100.3(13) . . ?
C3_11 C2_11 H2A_11 111.7 . . ?
C1_11 C2_11 H2A_11 111.7 . . ?
C3_11 C2_11 H2B_11 111.7 . . ?
C1_11 C2_11 H2B_11 111.7 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C4_11 C3_11 C2_11 101.3(16) . . ?
C4_11 C3_11 H3A_11 111.5 . . ?
C2_11 C3_11 H3A_11 111.5 . . ?
C4_11 C3_11 H3B_11 111.5 . . ?
C2_11 C3_11 H3B_11 111.5 . . ?
H3A_11 C3_11 H3B_11 109.3 . . ?
O1_11 C4_11 C3_11 106.7(17) . . ?
O1_11 C4_11 H4A_11 110.4 . . ?
C3_11 C4_11 H4A_11 110.4 . . ?
O1_11 C4_11 H4B_11 110.4 . . ?
C3_11 C4_11 H4B_11 110.4 . . ?
H4A_11 C4_11 H4B_11 108.6 . . ?
C1_12 O1_12 C4_12 109(3) . . ?
O1_12 C1_12 C2_12 109(3) . . ?
O1_12 C1_12 H1A_12 109.9 . . ?
C2_12 C1_12 H1A_12 109.9 . . ?
O1_12 C1_12 H1B_12 109.9 . . ?
C2_12 C1_12 H1B_12 109.9 . . ?
H1A_12 C1_12 H1B_12 108.3 . . ?
C1_12 C2_12 C3_12 110(4) . . ?
C1_12 C2_12 H2A_12 109.7 . . ?
C3_12 C2_12 H2A_12 109.7 . . ?
C1_12 C2_12 H2B_12 109.7 . . ?
C3_12 C2_12 H2B_12 109.7 . . ?
H2A_12 C2_12 H2B_12 108.2 . . ?
C4_12 C3_12 C2_12 101(4) . . ?
C4_12 C3_12 H3A_12 111.5 . . ?
C2_12 C3_12 H3A_12 111.5 . . ?
C4_12 C3_12 H3B_12 111.5 . . ?
C2_12 C3_12 H3B_12 111.5 . . ?
H3A_12 C3_12 H3B_12 109.3 . . ?
C3_12 C4_12 O1_12 99(4) . . ?
C3_12 C4_12 H4A_12 112.1 . . ?
O1_12 C4_12 H4A_12 112.1 . . ?
C3_12 C4_12 H4B_12 112.1 . . ?
O1_12 C4_12 H4B_12 112.1 . . ?
H4A_12 C4_12 H4B_12 109.7 . . ?

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
C6_2 C1_2 C2_2 N3_2 -118.4(4) . . . . ?
C7_2 C1_2 C2_2 N3_2 119.1(3) . . . . ?
C5_2 C1_2 C2_2 N3_2 3.0(4) . . . . ?
C6_2 C1_2 C2_2 B1_1 56.0(5) . . . . ?
C7_2 C1_2 C2_2 B1_1 -66.5(4) . . . . ?
C5_2 C1_2 C2_2 B1_1 177.4(3) . . . . ?
C1_5 B1_1 C2_2 N3_2 -109.2(5) . . . . ?
Se2_1 B1_1 C2_2 N3_2 81.7(4) . . . . ?
C1_5 B1_1 C2_2 C1_2 77.6(5) . . . . ?
Se2_1 B1_1 C2_2 C1_2 -91.5(3) . . . . ?
C1_2 C2_2 N3_2 C1_4 -158.3(3) . . . . ?
B1_1 C2_2 N3_2 C1_4 27.8(6) . . . . ?
C1_2 C2_2 N3_2 C4_2 16.3(4) . . . . ?
B1_1 C2_2 N3_2 C4_2 -157.5(4) . . . . ?
C2_2 N3_2 C4_2 C5_2 -28.5(4) . . . . ?
C1_4 N3_2 C4_2 C5_2 146.4(3) . . . . ?
C2_2 N3_2 C4_2 C9_2 -149.9(3) . . . . ?
C1_4 N3_2 C4_2 C9_2 25.0(5) . . . . ?
C2_2 N3_2 C4_2 C8_2 87.8(4) . . . . ?
C1_4 N3_2 C4_2 C8_2 -97.3(4) . . . . ?
C9_2 C4_2 C5_2 C1_2 148.2(3) . . . . ?
C8_2 C4_2 C5_2 C1_2 -86.1(4) . . . . ?
N3_2 C4_2 C5_2 C1_2 28.3(4) . . . . ?
C6_2 C1_2 C5_2 C4_2 102.8(4) . . . . ?
C7_2 C1_2 C5_2 C4_2 -134.6(3) . . . . ?
C2_2 C1_2 C5_2 C4_2 -20.7(4) . . . . ?
C2_2 N3_2 C1_4 C6_4 -97.9(4) . . . . ?
C4_2 N3_2 C1_4 C6_4 87.9(4) . . . . ?
C2_2 N3_2 C1_4 C2_4 85.2(4) . . . . ?
C4_2 N3_2 C1_4 C2_4 -89.0(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.2(5) . . . . ?
N3_2 C1_4 C2_4 C3_4 178.2(3) . . . . ?
C6_4 C1_4 C2_4 C1_6 -178.3(3) . . . . ?
N3_2 C1_4 C2_4 C1_6 -1.4(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.6(6) . . . . ?
C1_6 C2_4 C3_4 C4_4 178.9(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.1(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 2.4(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.7(5) . . . . ?
C4_4 C5_4 C6_4 C1_3 178.6(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.1(5) . . . . ?
N3_2 C1_4 C6_4 C5_4 -176.8(3) . . . . ?
C2_4 C1_4 C6_4 C1_3 179.5(3) . . . . ?
N3_2 C1_4 C6_4 C1_3 2.8(5) . . . . ?
C2_3 C1_3 C6_4 C5_4 -55.2(5) . . . . ?
C3_3 C1_3 C6_4 C5_4 66.9(4) . . . . ?
C2_3 C1_3 C6_4 C1_4 125.2(4) . . . . ?
C3_3 C1_3 C6_4 C1_4 -112.7(4) . . . . ?
C2_2 B1_1 C1_5 C6_5 90.8(5) . . . . ?
Se2_1 B1_1 C1_5 C6_5 -101.9(4) . . . . ?
C2_2 B1_1 C1_5 C2_5 -95.0(5) . . . . ?
Se2_1 B1_1 C1_5 C2_5 72.3(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 -7.5(5) . . . . ?
B1_1 C1_5 C2_5 C3_5 178.2(4) . . . . ?
C6_5 C1_5 C2_5 C7_5 169.2(3) . . . . ?
B1_1 C1_5 C2_5 C7_5 -5.1(6) . . . . ?
C1_5 C2_5 C3_5 C4_5 3.3(6) . . . . ?
C7_5 C2_5 C3_5 C4_5 -173.6(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.8(7) . . . . ?
C2_5 C3_5 C4_5 C8_5 -177.9(5) . . . . ?
C3_5 C4_5 C5_5 C6_5 -2.5(7) . . . . ?
C8_5 C4_5 C5_5 C6_5 177.2(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.9(6) . . . . ?
C4_5 C5_5 C6_5 C9_5 174.2(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 6.9(5) . . . . ?
B1_1 C1_5 C6_5 C5_5 -178.7(3) . . . . ?
C2_5 C1_5 C6_5 C9_5 -169.1(4) . . . . ?
B1_1 C1_5 C6_5 C9_5 5.3(5) . . . . ?
C3_4 C2_4 C1_6 C3_6 -50.8(5) . . . . ?
C1_4 C2_4 C1_6 C3_6 128.8(4) . . . . ?
C3_4 C2_4 C1_6 C2_6 72.4(4) . . . . ?
C1_4 C2_4 C1_6 C2_6 -108.1(4) . . . . ?
C4_11 O1_11 C1_11 C2_11 11.6(18) . . . . ?
O1_11 C1_11 C2_11 C3_11 14.2(16) . . . . ?
C1_11 C2_11 C3_11 C4_11 -31.7(14) . . . . ?
C1_11 O1_11 C4_11 C3_11 -33.6(19) . . . . ?
C2_11 C3_11 C4_11 O1_11 42.1(18) . . . . ?
C4_12 O1_12 C1_12 C2_12 8(5) . . . . ?
O1_12 C1_12 C2_12 C3_12 14(5) . . . . ?
C1_12 C2_12 C3_12 C4_12 -31(5) . . . . ?
C2_12 C3_12 C4_12 O1_12 32(4) . . . . ?
C1_12 O1_12 C4_12 C3_12 -27(5) . . . . ?


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

data_1-PMe3
_database_code_depnum_ccdc_archive 'CCDC 2392198'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H51 B N P'
_chemical_formula_sum            'C32 H51 B N P'
_chemical_formula_weight         491.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.69840(10)
_cell_length_b                   11.0467(2)
_cell_length_c                   14.5864(2)
_cell_angle_alpha                96.8190(10)
_cell_angle_beta                 105.4270(10)
_cell_angle_gamma                92.3820(10)
_cell_volume                     1491.38(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33812
_cell_measurement_theta_min      3.1630
_cell_measurement_theta_max      74.7940


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.939
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1047
1 0 -1 0.1018
-1 -2 -2 0.0872
2 1 -1 0.0781
0 2 1 0.0554
-1 -2 2 0.1450
1 2 -2 0.0799
-1 2 0 0.1478
1 -2 0 0.1194
2 -1 -2 0.1169
-1 -1 2 0.1354
2 -2 -1 0.0945
0 -1 1 0.1162
0 1 -1 0.1077
1 -1 2 0.0893
-1 1 -2 0.1740
1 0 2 0.0725
1 0 0 0.0765
0 1 2 0.0484

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     34.00  60.00   0.50    0.20    --   22.00  57.00 115.75   52
   2  ω     30.00  60.00   0.50    0.20    --   18.00  57.00 -29.38   60
   3  ω     34.00  60.00   0.50    0.20    --   22.00  58.00-104.87   52
   4  ω     37.00 101.00   0.50    0.20    --   85.25-124.00-155.92  128
   5  ω     37.00 101.00   0.50    0.20    --   85.25-125.00-127.86  128
   6  ω     34.00  97.00   0.50    0.20    --   82.29-112.00 -90.00  126
   7  ω     34.00  97.00   0.50    0.20    --   82.29-112.00   0.00  126
   8  ω     34.00  97.00   0.50    0.20    --   82.29-112.00 -30.00  126
   9  ω     34.00  97.00   0.50    0.20    --   82.29-112.00  60.00  126
  10  ω     34.00  97.00   0.50    0.20    --   82.29-112.00  90.00  126
  11  ω     37.00  97.00   0.50    0.20    --   85.25-116.00 123.72  120
  12  ω     34.00  97.00   0.50    0.20    --   82.29-112.00 150.00  126
  13  ω     34.00  97.00   0.50    0.20    --   82.29-112.00 -60.00  126
  14  ω     34.00  97.00   0.50    0.20    --   82.29-112.00-180.00  126
  15  ω     34.00  97.00   0.50    0.20    --   82.29-112.00-150.00  126
  16  ω     34.00  97.00   0.50    0.20    --   82.29-112.00-120.00  126
  17  ω     41.00  94.00   0.50    0.20    --   85.25 -99.00 -60.52  106
  18  ω     40.00  90.00   0.50    0.20    --   82.29 -95.00 -30.00  100
  19  ω     16.00  67.00   0.50    0.20    --   58.88 -95.00  30.00  102
  20  ω     34.00  97.00   0.50    0.20    --   82.29-112.00 120.00  126
  21  ω     38.00  95.00   0.50    0.20    --   85.25-110.00  85.38  114
  22  ω     40.00  90.00   0.50    0.20    --   82.29 -95.00 120.00  100
  23  ω     43.00  92.00   0.50    0.20    --   85.25 -94.00  79.95   98
  24  ω     40.00  90.00   0.50    0.20    --   82.29 -95.00  30.00  100
  25  ω     43.00  91.00   0.50    0.20    --   85.25 -93.00   5.42   96
  26  ω     40.00  90.00   0.50    0.20    --   82.29 -95.00-120.00  100
  27  ω     40.00  90.00   0.50    0.20    --   82.29 -95.00 -90.00  100
  28  ω     44.00  91.00   0.50    0.20    --   85.25 -92.00 -45.39   94
  29  ω     45.00  74.00   0.50    0.20    --   85.25 -74.00 -32.03   58
  30  ω     45.00  77.00   0.50    0.20    --   85.25 -76.00 133.38   64
  31  ω     97.00 131.00   0.50    0.20    --   85.25  61.00 149.73   68
  32  ω     99.00 135.00   0.50    0.20    --   85.25  47.00 123.74   72
  33  ω     97.00 136.00   0.50    0.20    --   85.25  41.00  92.37   78
  34  ω     46.00 133.00   0.50    0.20    --   82.29  15.00  60.00  174
  35  ω     98.00 133.00   0.50    0.20    --   85.25  53.00  30.51   70
  36  ω     46.00 133.00   0.50    0.20    --   82.29  15.00  30.00  174
  37  ω     46.00 133.00   0.50    0.20    --   82.29  15.00-150.00  174
  38  ω     46.00 133.00   0.50    0.20    --   82.29  15.00 -90.00  174
  39  ω     97.00 136.00   0.50    0.20    --   85.25  40.00 -98.24   78
  40  ω     97.00 131.00   0.50    0.20    --   85.25  61.00 -96.88   68
  41  ω    102.00 134.00   0.50    0.20    --   85.25 115.00-118.33   64
  42  ω    101.00 134.00   0.50    0.20    --   85.25 117.00-151.00   66
  43  ω     91.00 132.00   0.50    0.20    --   85.25 137.00-143.39   82
  44  ω     92.00 132.00   0.50    0.20    --   85.25 135.00  -7.49   80
  45  ω    -97.00 -28.00   0.50    0.20    --  -76.40 112.00 -60.00  138
  46  ω    -97.00 -28.00   0.50    0.20    --  -76.40 112.00  60.00  138
  47  ω   -103.00 -32.00   0.50    0.20    --  -79.50 132.00 158.88  142
  48  ω   -128.00 -95.00   0.50    0.20    --  -79.50-117.00 118.74   66
  49  ω   -128.00 -93.00   0.50    0.20    --  -79.50-120.00 162.25   70
  50  ω   -127.00 -87.00   0.50    0.20    --  -79.50-132.00  48.81   80
  51  ω   -128.00 -94.00   0.50    0.20    --  -79.50-118.00   2.69   68
  52  ω   -127.00 -87.00   0.50    0.20    --  -79.50-133.00-158.52   80
  53  ω   -127.00 -90.00   0.50    0.20    --  -79.50-127.00-123.44   74
  54  ω   -125.00 -90.00   0.50    0.20    --  -79.50 -62.00  65.85   70
  55  ω   -126.00 -91.00   0.50    0.20    --  -79.50 -59.00 176.28   70
  56  ω   -120.00 -86.00   0.50    0.20    --  -74.00 -60.00 -30.75   68
  57  ω   -126.00 -91.00   0.50    0.20    --  -79.50 -58.00-167.40   70
  58  ω   -120.00 -86.00   0.50    0.20    --  -74.00 -59.00-147.18   68
  59  ω   -125.00 -91.00   0.50    0.20    --  -79.50 -60.00 -89.90   68
  60  ω   -122.00 -87.00   0.50    0.20    --  -74.00 -52.00 -17.30   70
  61  ω   -110.00 -75.00   0.50    0.20    --  -62.00 -52.00  -3.52   70
  62  ω   -122.00 -87.00   0.50    0.20    --  -74.00 -51.00  35.90   70
  63  ω   -106.00 -71.00   0.50    0.20    --  -58.00 -52.00 134.51   70
  64  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -52.00 122.43   70
  65  ω    -95.00 -60.00   0.50    0.20    --  -46.00 -48.00  43.41   70
  66  ω   -128.00 -90.00   0.50    0.20    --  -78.00 -42.00 -74.18   76
  67  ω   -100.00 -63.00   0.50    0.20    --  -50.00 -45.00-101.06   74
  68  ω   -107.00 -72.00   0.50    0.20    --  -58.00 -47.00-133.33   70
  69  ω   -129.00 -93.00   0.50    0.20    --  -79.50 -46.00-139.18   72
  70  ω   -130.00 -91.00   0.50    0.20    --  -79.50 -40.00  97.71   78

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            42215
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         74.983
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5994
_reflns_number_gt                5704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0546P)²+0.5510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5994
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
P001 P 0.46570(3) 0.01230(3) 0.78848(2) 0.02094(9) Uani 1 1 d . . . . .
N002 N 0.37317(9) 0.36766(8) 0.69884(7) 0.01661(19) Uani 1 1 d . . . . .
C003 C 0.22044(11) 0.36114(10) 0.65616(8) 0.0177(2) Uani 1 1 d . . . . .
C004 C 0.44559(11) 0.26032(10) 0.72220(8) 0.0169(2) Uani 1 1 d . . . . .
C005 C 0.13276(12) 0.42756(10) 0.70388(8) 0.0188(2) Uani 1 1 d . . . . .
C006 C 0.28295(12) 0.18938(10) 0.83846(8) 0.0180(2) Uani 1 1 d . . . . .
C007 C 0.14091(12) 0.13502(10) 0.81427(8) 0.0200(2) Uani 1 1 d . . . . .
C008 C 0.33870(12) 0.24961(10) 0.93330(8) 0.0200(2) Uani 1 1 d . . . . .
C009 C 0.59113(12) 0.27230(10) 0.69751(8) 0.0195(2) Uani 1 1 d . . . . .
C00A C 0.46861(12) 0.46314(10) 0.67751(8) 0.0182(2) Uani 1 1 d . . . . .
C00B C 0.25862(13) 0.25064(10) 1.00012(8) 0.0221(2) Uani 1 1 d . . . . .
H00B H 0.299439 0.291263 1.063398 0.026 Uiso 1 1 calc R U . . .
C00C C 0.12055(13) 0.19367(11) 0.97637(9) 0.0232(2) Uani 1 1 d . . . . .
B0 B 0.39121(13) 0.17045(11) 0.77252(9) 0.0183(2) Uani 1 1 d . . . . .
C00D C 0.06361(12) 0.13755(11) 0.88257(9) 0.0219(2) Uani 1 1 d . . . . .
H00D H -0.031150 0.099599 0.864285 0.026 Uiso 1 1 calc R U . . .
C00E C 0.19007(12) 0.50620(10) 0.80053(8) 0.0201(2) Uani 1 1 d . . . . .
H00E H 0.292434 0.489381 0.827534 0.024 Uiso 1 1 calc R U . . .
C00F C 0.15808(12) 0.29351(10) 0.56444(8) 0.0200(2) Uani 1 1 d . . . . .
C00G C 0.58089(12) 0.38687(10) 0.64589(8) 0.0200(2) Uani 1 1 d . . . . .
H00A H 0.675043 0.434574 0.663869 0.024 Uiso 1 1 calc R U . . .
H00C H 0.551208 0.363111 0.575435 0.024 Uiso 1 1 calc R U . . .
C00H C 0.24422(13) 0.22414(11) 0.50545(8) 0.0232(2) Uani 1 1 d . . . . .
H00H H 0.348153 0.245658 0.538634 0.028 Uiso 1 1 calc R U . . .
C00I C 0.61801(13) 0.16224(11) 0.63119(9) 0.0249(3) Uani 1 1 d . . . . .
H00F H 0.536589 0.145796 0.573639 0.037 Uiso 1 1 calc R U . . .
H00G H 0.628826 0.090272 0.665096 0.037 Uiso 1 1 calc R U . . .
H00I H 0.705742 0.180498 0.612551 0.037 Uiso 1 1 calc R U . . .
C00J C 0.48810(13) 0.31399(11) 0.96574(9) 0.0251(3) Uani 1 1 d . . . . .
H00J H 0.559392 0.253219 0.968584 0.038 Uiso 1 1 calc R U . . .
H00K H 0.502888 0.360646 1.029510 0.038 Uiso 1 1 calc R U . . .
H00L H 0.498577 0.369709 0.920108 0.038 Uiso 1 1 calc R U . . .
C00K C 0.00991(13) 0.29146(11) 0.52425(9) 0.0244(2) Uani 1 1 d . . . . .
H00M H -0.032517 0.244816 0.463377 0.029 Uiso 1 1 calc R U . . .
C00L C -0.01468(12) 0.42386(11) 0.65959(9) 0.0231(2) Uani 1 1 d . . . . .
H00N H -0.073820 0.469285 0.691165 0.028 Uiso 1 1 calc R U . . .
C00M C 0.39117(12) 0.53489(11) 0.59839(8) 0.0214(2) Uani 1 1 d . . . . .
H00O H 0.459378 0.595749 0.587390 0.032 Uiso 1 1 calc R U . . .
H00P H 0.314053 0.576337 0.617872 0.032 Uiso 1 1 calc R U . . .
H00Q H 0.350355 0.478653 0.539096 0.032 Uiso 1 1 calc R U . . .
C00N C 0.10666(13) 0.47792(11) 0.87238(9) 0.0241(2) Uani 1 1 d . . . . .
H00R H 0.010418 0.506944 0.852760 0.036 Uiso 1 1 calc R U . . .
H00S H 0.157462 0.519320 0.936469 0.036 Uiso 1 1 calc R U . . .
H00T H 0.098864 0.389465 0.873781 0.036 Uiso 1 1 calc R U . . .
C00O C 0.53846(12) 0.55448(10) 0.76783(8) 0.0214(2) Uani 1 1 d . . . . .
H00U H 0.615547 0.605370 0.756090 0.032 Uiso 1 1 calc R U . . .
H00V H 0.578210 0.509647 0.821788 0.032 Uiso 1 1 calc R U . . .
H00W H 0.466120 0.606620 0.783159 0.032 Uiso 1 1 calc R U . . .
C00P C 0.06948(13) 0.07202(12) 0.71441(9) 0.0254(3) Uani 1 1 d . . . . .
H00X H 0.064094 0.130716 0.668427 0.038 Uiso 1 1 calc R U . . .
H00Y H -0.027561 0.039677 0.711217 0.038 Uiso 1 1 calc R U . . .
H00Z H 0.125432 0.004680 0.698596 0.038 Uiso 1 1 calc R U . . .
C00Q C -0.07619(12) 0.35594(12) 0.57129(9) 0.0254(3) Uani 1 1 d . . . . .
H010 H -0.176723 0.353465 0.543048 0.030 Uiso 1 1 calc R U . . .
C00R C 0.71882(12) 0.29160(11) 0.78860(9) 0.0238(2) Uani 1 1 d . . . . .
H011 H 0.808868 0.295028 0.770213 0.036 Uiso 1 1 calc R U . . .
H012 H 0.716450 0.223537 0.825702 0.036 Uiso 1 1 calc R U . . .
H013 H 0.712255 0.368486 0.827764 0.036 Uiso 1 1 calc R U . . .
C00S C 0.42289(15) -0.10276(11) 0.68242(10) 0.0304(3) Uani 1 1 d . . . . .
H014 H 0.318527 -0.115603 0.656081 0.046 Uiso 1 1 calc R U . . .
H015 H 0.461755 -0.179796 0.700188 0.046 Uiso 1 1 calc R U . . .
H016 H 0.465388 -0.074699 0.634030 0.046 Uiso 1 1 calc R U . . .
C00T C 0.38455(14) -0.05942(11) 0.86897(10) 0.0274(3) Uani 1 1 d . . . . .
H017 H 0.281085 -0.075269 0.839487 0.041 Uiso 1 1 calc R U . . .
H018 H 0.401461 -0.004966 0.929655 0.041 Uiso 1 1 calc R U . . .
H019 H 0.427226 -0.136790 0.881275 0.041 Uiso 1 1 calc R U . . .
C00U C 0.21616(15) 0.08582(12) 0.50018(9) 0.0302(3) Uani 1 1 d . . . . .
H01A H 0.114064 0.062341 0.470179 0.045 Uiso 1 1 calc R U . . .
H01B H 0.243199 0.062909 0.565125 0.045 Uiso 1 1 calc R U . . .
H01C H 0.273249 0.043608 0.461873 0.045 Uiso 1 1 calc R U . . .
C00V C 0.18507(13) 0.64270(11) 0.78993(9) 0.0255(3) Uani 1 1 d . . . . .
H01D H 0.240496 0.662380 0.745705 0.038 Uiso 1 1 calc R U . . .
H01E H 0.226248 0.691479 0.852780 0.038 Uiso 1 1 calc R U . . .
H01F H 0.085275 0.661355 0.764533 0.038 Uiso 1 1 calc R U . . .
C00W C 0.03403(15) 0.19626(13) 1.04850(10) 0.0310(3) Uani 1 1 d . . . . .
H01G H -0.046143 0.247600 1.030001 0.047 Uiso 1 1 calc R U . . .
H01H H 0.095333 0.229887 1.112191 0.047 Uiso 1 1 calc R U . . .
H01I H -0.003298 0.112972 1.050160 0.047 Uiso 1 1 calc R U . . .
C00X C 0.21571(14) 0.25966(13) 0.40352(9) 0.0301(3) Uani 1 1 d . . . . .
H01J H 0.283013 0.221410 0.371532 0.045 Uiso 1 1 calc R U . . .
H01K H 0.228776 0.348740 0.407334 0.045 Uiso 1 1 calc R U . . .
H01L H 0.117185 0.231436 0.366796 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.65501(14) -0.00688(13) 0.84195(11) 0.0327(3) Uani 1 1 d . . . . .
H01M H 0.711018 0.015295 0.798729 0.049 Uiso 1 1 calc R U . . .
H01N H 0.666941 -0.092332 0.852238 0.049 Uiso 1 1 calc R U . . .
H01O H 0.688675 0.046097 0.903589 0.049 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
P001 C00T 1.8127(13) . ?
P001 C00S 1.8245(13) . ?
P001 C00Y 1.8259(13) . ?
P001 B0 1.9340(13) . ?
N002 C004 1.4329(14) . ?
N002 C003 1.4410(13) . ?
N002 C00A 1.4886(14) . ?
C003 C005 1.4111(16) . ?
C003 C00F 1.4173(16) . ?
C004 B0 1.4622(17) . ?
C004 C009 1.5511(15) . ?
C005 C00L 1.4004(16) . ?
C005 C00E 1.5176(16) . ?
C006 C008 1.4150(16) . ?
C006 C007 1.4160(15) . ?
C006 B0 1.6059(16) . ?
C007 C00D 1.3956(17) . ?
C007 C00P 1.5061(16) . ?
C008 C00B 1.3979(17) . ?
C008 C00J 1.5161(16) . ?
C009 C00I 1.5372(16) . ?
C009 C00G 1.5413(15) . ?
C009 C00R 1.5427(16) . ?
C00A C00M 1.5264(15) . ?
C00A C00G 1.5361(15) . ?
C00A C00O 1.5379(15) . ?
C00B C00C 1.3931(17) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.3891(17) . ?
C00C C00W 1.5088(17) . ?
C00D H00D 0.9500 . ?
C00E C00V 1.5354(16) . ?
C00E C00N 1.5357(16) . ?
C00E H00E 1.0000 . ?
C00F C00K 1.3983(16) . ?
C00F C00H 1.5181(16) . ?
C00G H00A 0.9900 . ?
C00G H00C 0.9900 . ?
C00H C00U 1.5301(18) . ?
C00H C00X 1.5394(17) . ?
C00H H00H 1.0000 . ?
C00I H00F 0.9800 . ?
C00I H00G 0.9800 . ?
C00I H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00J H00L 0.9800 . ?
C00K C00Q 1.3834(18) . ?
C00K H00M 0.9500 . ?
C00L C00Q 1.3792(17) . ?
C00L H00N 0.9500 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00O H00V 0.9800 . ?
C00O H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00P H00Y 0.9800 . ?
C00P H00Z 0.9800 . ?
C00Q H010 0.9500 . ?
C00R H011 0.9800 . ?
C00R H012 0.9800 . ?
C00R H013 0.9800 . ?
C00S H014 0.9800 . ?
C00S H015 0.9800 . ?
C00S H016 0.9800 . ?
C00T H017 0.9800 . ?
C00T H018 0.9800 . ?
C00T H019 0.9800 . ?
C00U H01A 0.9800 . ?
C00U H01B 0.9800 . ?
C00U H01C 0.9800 . ?
C00V H01D 0.9800 . ?
C00V H01E 0.9800 . ?
C00V H01F 0.9800 . ?
C00W H01G 0.9800 . ?
C00W H01H 0.9800 . ?
C00W H01I 0.9800 . ?
C00X H01J 0.9800 . ?
C00X H01K 0.9800 . ?
C00X H01L 0.9800 . ?
C00Y H01M 0.9800 . ?
C00Y H01N 0.9800 . ?
C00Y H01O 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
C00T P001 C00S 102.22(6) . . ?
C00T P001 C00Y 100.71(6) . . ?
C00S P001 C00Y 101.88(7) . . ?
C00T P001 B0 109.05(6) . . ?
C00S P001 B0 117.07(6) . . ?
C00Y P001 B0 122.98(6) . . ?
C004 N002 C003 121.28(9) . . ?
C004 N002 C00A 112.14(8) . . ?
C003 N002 C00A 120.22(9) . . ?
C005 C003 C00F 119.52(10) . . ?
C005 C003 N002 119.77(10) . . ?
C00F C003 N002 120.64(10) . . ?
N002 C004 B0 122.12(10) . . ?
N002 C004 C009 107.30(9) . . ?
B0 C004 C009 130.04(10) . . ?
C00L C005 C003 118.96(11) . . ?
C00L C005 C00E 117.56(10) . . ?
C003 C005 C00E 123.47(10) . . ?
C008 C006 C007 116.59(10) . . ?
C008 C006 B0 117.92(10) . . ?
C007 C006 B0 124.82(10) . . ?
C00D C007 C006 120.88(11) . . ?
C00D C007 C00P 118.15(10) . . ?
C006 C007 C00P 120.96(10) . . ?
C00B C008 C006 121.17(10) . . ?
C00B C008 C00J 117.98(10) . . ?
C006 C008 C00J 120.84(10) . . ?
C00I C009 C00G 109.52(9) . . ?
C00I C009 C00R 107.64(9) . . ?
C00G C009 C00R 110.06(9) . . ?
C00I C009 C004 114.19(9) . . ?
C00G C009 C004 103.64(9) . . ?
C00R C009 C004 111.74(9) . . ?
N002 C00A C00M 113.28(9) . . ?
N002 C00A C00G 102.06(8) . . ?
C00M C00A C00G 111.13(9) . . ?
N002 C00A C00O 110.90(9) . . ?
C00M C00A C00O 108.24(9) . . ?
C00G C00A C00O 111.18(9) . . ?
C00C C00B C008 121.74(11) . . ?
C00C C00B H00B 119.1 . . ?
C008 C00B H00B 119.1 . . ?
C00D C00C C00B 117.34(11) . . ?
C00D C00C C00W 121.14(11) . . ?
C00B C00C C00W 121.49(11) . . ?
C004 B0 C006 128.09(10) . . ?
C004 B0 P001 124.14(9) . . ?
C006 B0 P001 107.01(8) . . ?
C00C C00D C007 122.22(11) . . ?
C00C C00D H00D 118.9 . . ?
C007 C00D H00D 118.9 . . ?
C005 C00E C00V 111.04(10) . . ?
C005 C00E C00N 112.34(9) . . ?
C00V C00E C00N 108.72(9) . . ?
C005 C00E H00E 108.2 . . ?
C00V C00E H00E 108.2 . . ?
C00N C00E H00E 108.2 . . ?
C00K C00F C003 119.10(10) . . ?
C00K C00F C00H 117.43(10) . . ?
C003 C00F C00H 123.45(10) . . ?
C00A C00G C009 106.89(9) . . ?
C00A C00G H00A 110.3 . . ?
C009 C00G H00A 110.3 . . ?
C00A C00G H00C 110.3 . . ?
C009 C00G H00C 110.3 . . ?
H00A C00G H00C 108.6 . . ?
C00F C00H C00U 111.35(10) . . ?
C00F C00H C00X 112.58(10) . . ?
C00U C00H C00X 109.92(10) . . ?
C00F C00H H00H 107.6 . . ?
C00U C00H H00H 107.6 . . ?
C00X C00H H00H 107.6 . . ?
C009 C00I H00F 109.5 . . ?
C009 C00I H00G 109.5 . . ?
H00F C00I H00G 109.5 . . ?
C009 C00I H00I 109.5 . . ?
H00F C00I H00I 109.5 . . ?
H00G C00I H00I 109.5 . . ?
C008 C00J H00J 109.5 . . ?
C008 C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C008 C00J H00L 109.5 . . ?
H00J C00J H00L 109.5 . . ?
H00K C00J H00L 109.5 . . ?
C00Q C00K C00F 121.37(11) . . ?
C00Q C00K H00M 119.3 . . ?
C00F C00K H00M 119.3 . . ?
C00Q C00L C005 121.67(11) . . ?
C00Q C00L H00N 119.2 . . ?
C005 C00L H00N 119.2 . . ?
C00A C00M H00O 109.5 . . ?
C00A C00M H00P 109.5 . . ?
H00O C00M H00P 109.5 . . ?
C00A C00M H00Q 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
C00E C00N H00R 109.5 . . ?
C00E C00N H00S 109.5 . . ?
H00R C00N H00S 109.5 . . ?
C00E C00N H00T 109.5 . . ?
H00R C00N H00T 109.5 . . ?
H00S C00N H00T 109.5 . . ?
C00A C00O H00U 109.5 . . ?
C00A C00O H00V 109.5 . . ?
H00U C00O H00V 109.5 . . ?
C00A C00O H00W 109.5 . . ?
H00U C00O H00W 109.5 . . ?
H00V C00O H00W 109.5 . . ?
C007 C00P H00X 109.5 . . ?
C007 C00P H00Y 109.5 . . ?
H00X C00P H00Y 109.5 . . ?
C007 C00P H00Z 109.5 . . ?
H00X C00P H00Z 109.5 . . ?
H00Y C00P H00Z 109.5 . . ?
C00L C00Q C00K 119.36(11) . . ?
C00L C00Q H010 120.3 . . ?
C00K C00Q H010 120.3 . . ?
C009 C00R H011 109.5 . . ?
C009 C00R H012 109.5 . . ?
H011 C00R H012 109.5 . . ?
C009 C00R H013 109.5 . . ?
H011 C00R H013 109.5 . . ?
H012 C00R H013 109.5 . . ?
P001 C00S H014 109.5 . . ?
P001 C00S H015 109.5 . . ?
H014 C00S H015 109.5 . . ?
P001 C00S H016 109.5 . . ?
H014 C00S H016 109.5 . . ?
H015 C00S H016 109.5 . . ?
P001 C00T H017 109.5 . . ?
P001 C00T H018 109.5 . . ?
H017 C00T H018 109.5 . . ?
P001 C00T H019 109.5 . . ?
H017 C00T H019 109.5 . . ?
H018 C00T H019 109.5 . . ?
C00H C00U H01A 109.5 . . ?
C00H C00U H01B 109.5 . . ?
H01A C00U H01B 109.5 . . ?
C00H C00U H01C 109.5 . . ?
H01A C00U H01C 109.5 . . ?
H01B C00U H01C 109.5 . . ?
C00E C00V H01D 109.5 . . ?
C00E C00V H01E 109.5 . . ?
H01D C00V H01E 109.5 . . ?
C00E C00V H01F 109.5 . . ?
H01D C00V H01F 109.5 . . ?
H01E C00V H01F 109.5 . . ?
C00C C00W H01G 109.5 . . ?
C00C C00W H01H 109.5 . . ?
H01G C00W H01H 109.5 . . ?
C00C C00W H01I 109.5 . . ?
H01G C00W H01I 109.5 . . ?
H01H C00W H01I 109.5 . . ?
C00H C00X H01J 109.5 . . ?
C00H C00X H01K 109.5 . . ?
H01J C00X H01K 109.5 . . ?
C00H C00X H01L 109.5 . . ?
H01J C00X H01L 109.5 . . ?
H01K C00X H01L 109.5 . . ?
P001 C00Y H01M 109.5 . . ?
P001 C00Y H01N 109.5 . . ?
H01M C00Y H01N 109.5 . . ?
P001 C00Y H01O 109.5 . . ?
H01M C00Y H01O 109.5 . . ?
H01N C00Y H01O 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
C004 N002 C003 C005 120.30(11) . . . . ?
C00A N002 C003 C005 -89.91(13) . . . . ?
C004 N002 C003 C00F -62.86(14) . . . . ?
C00A N002 C003 C00F 86.93(13) . . . . ?
C003 N002 C004 B0 -46.51(15) . . . . ?
C00A N002 C004 B0 161.48(10) . . . . ?
C003 N002 C004 C009 141.13(10) . . . . ?
C00A N002 C004 C009 -10.87(12) . . . . ?
C00F C003 C005 C00L 0.69(16) . . . . ?
N002 C003 C005 C00L 177.56(10) . . . . ?
C00F C003 C005 C00E -177.78(10) . . . . ?
N002 C003 C005 C00E -0.91(16) . . . . ?
C008 C006 C007 C00D -2.42(16) . . . . ?
B0 C006 C007 C00D 167.93(10) . . . . ?
C008 C006 C007 C00P 178.07(10) . . . . ?
B0 C006 C007 C00P -11.58(17) . . . . ?
C007 C006 C008 C00B 2.41(16) . . . . ?
B0 C006 C008 C00B -168.63(10) . . . . ?
C007 C006 C008 C00J -178.22(10) . . . . ?
B0 C006 C008 C00J 10.74(15) . . . . ?
N002 C004 C009 C00I -126.65(10) . . . . ?
B0 C004 C009 C00I 61.82(15) . . . . ?
N002 C004 C009 C00G -7.58(11) . . . . ?
B0 C004 C009 C00G -179.11(11) . . . . ?
N002 C004 C009 C00R 110.89(10) . . . . ?
B0 C004 C009 C00R -60.64(15) . . . . ?
C004 N002 C00A C00M 144.01(9) . . . . ?
C003 N002 C00A C00M -8.32(14) . . . . ?
C004 N002 C00A C00G 24.46(11) . . . . ?
C003 N002 C00A C00G -127.88(10) . . . . ?
C004 N002 C00A C00O -94.04(10) . . . . ?
C003 N002 C00A C00O 113.63(11) . . . . ?
C006 C008 C00B C00C -0.57(18) . . . . ?
C00J C008 C00B C00C -179.95(11) . . . . ?
C008 C00B C00C C00D -1.34(17) . . . . ?
C008 C00B C00C C00W -179.33(11) . . . . ?
N002 C004 B0 C006 -21.44(18) . . . . ?
C009 C004 B0 C006 149.01(11) . . . . ?
N002 C004 B0 P001 169.89(8) . . . . ?
C009 C004 B0 P001 -19.66(17) . . . . ?
C008 C006 B0 C004 -78.07(15) . . . . ?
C007 C006 B0 C004 111.70(14) . . . . ?
C008 C006 B0 P001 92.14(10) . . . . ?
C007 C006 B0 P001 -78.09(12) . . . . ?
C00B C00C C00D C007 1.33(17) . . . . ?
C00W C00C C00D C007 179.33(11) . . . . ?
C006 C007 C00D C00C 0.58(18) . . . . ?
C00P C007 C00D C00C -179.89(11) . . . . ?
C00L C005 C00E C00V -70.23(13) . . . . ?
C003 C005 C00E C00V 108.27(12) . . . . ?
C00L C005 C00E C00N 51.77(14) . . . . ?
C003 C005 C00E C00N -129.74(11) . . . . ?
C005 C003 C00F C00K -1.70(16) . . . . ?
N002 C003 C00F C00K -178.55(10) . . . . ?
C005 C003 C00F C00H 177.03(10) . . . . ?
N002 C003 C00F C00H 0.18(16) . . . . ?
N002 C00A C00G C009 -28.29(11) . . . . ?
C00M C00A C00G C009 -149.35(9) . . . . ?
C00O C00A C00G C009 90.00(11) . . . . ?
C00I C009 C00G C00A 144.70(9) . . . . ?
C00R C009 C00G C00A -97.15(10) . . . . ?
C004 C009 C00G C00A 22.47(11) . . . . ?
C00K C00F C00H C00U -71.55(14) . . . . ?
C003 C00F C00H C00U 109.70(12) . . . . ?
C00K C00F C00H C00X 52.42(15) . . . . ?
C003 C00F C00H C00X -126.33(12) . . . . ?
C003 C00F C00K C00Q 1.32(18) . . . . ?
C00H C00F C00K C00Q -177.49(11) . . . . ?
C003 C005 C00L C00Q 0.77(17) . . . . ?
C00E C005 C00L C00Q 179.33(11) . . . . ?
C005 C00L C00Q C00K -1.18(18) . . . . ?
C00F C00K C00Q C00L 0.12(19) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.474
_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_Li2(1-Se)
_database_code_depnum_ccdc_archive 'CCDC 2392204'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-21
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C45 H74 B Li2 N O4 Se'
_chemical_formula_sum            'C45 H74 B Li2 N O4 Se'
_chemical_formula_weight         796.70
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   10.7762(2)
_cell_length_b                   16.8779(3)
_cell_length_c                   24.5726(3)
_cell_angle_alpha                81.4390(10)
_cell_angle_beta                 86.2260(10)
_cell_angle_gamma                88.7940(10)
_cell_volume                     4409.59(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39346
_cell_measurement_theta_min      4.3690
_cell_measurement_theta_max      74.2700

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -1 0.2653
2 1 1 0.3300
0 -1 -2 0.0450
0 1 2 0.0331
-1 2 0 0.1905
0 0 1 0.0331
0 0 -1 0.0566
0 -3 4 0.0214
0 2 -3 0.0451
1 5 1 0.1209
-1 -4 -1 0.1003
0 -2 1 0.0169
0 -1 0 0.0119
0 1 0 0.0259
1 -4 -1 0.1239
5 -2 -5 0.2822

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     34.00  84.00   0.50    0.48    --   76.43 -95.00-120.00  100
  2  ω     16.00  66.00   0.50    0.48    --   58.64 -95.00  90.00  100
  3  ω     31.00  93.00   0.50    0.48    --   76.43-112.00 120.00  124
  4  ω     34.00  84.00   0.50    0.48    --   76.43 -95.00 150.00  100
  5  ω     16.00  66.00   0.50    0.48    --   58.64 -95.00 150.00  100
  6  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00 120.00  100
  7  ω     34.00  84.00   0.50    0.48    --   76.43 -95.00   0.00  100
  8  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00 150.00  100
  9  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00 -30.00  100
 10  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00  60.00  100
 11  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00   0.00  100
 12  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00  30.00  100
 13  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00  90.00  100
 14  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00 -60.00  100
 15  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00 -90.00  100
 16  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00-120.00  100
 17  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00-150.00  100
 18  ω     42.00  92.00   0.50    0.48    --   84.40 -95.00-180.00  100
 19  ω    -74.00 -39.00   0.50    0.48    --  -26.00 -52.00  -8.20   70
 20  ω    -95.00 -60.00   0.50    0.48    --  -46.00 -49.00-108.94   70
 21  ω    -96.00 -59.00   0.50    0.48    --  -46.00 -44.00-152.89   74
 22  ω    -86.00 -51.00   0.50    0.48    --  -38.00 -51.00  62.45   70
 23  ω    -79.00 -44.00   0.50    0.48    --  -30.00 -49.00  93.25   70
 24  ω   -127.00 -40.00   0.50    0.48    --  -76.38 -15.00  30.00  174
 25  ω   -120.00 -86.00   0.50    0.48    --  -74.00 -59.00  50.59   68
 26  ω   -124.00 -94.00   0.50    0.48    --  -79.50 -64.00  84.22   60
 27  ω   -120.00 -86.00   0.50    0.48    --  -74.00 -60.00 140.68   68
 28  ω   -117.00 -85.00   0.50    0.48    --  -70.00 -58.00 102.42   64
 29  ω   -126.00 -92.00   0.50    0.48    --  -79.50 -57.00  38.80   68
 30  ω   -117.00 -83.00   0.50    0.48    --  -70.00 -56.00  30.04   68
 31  ω   -120.00 -86.00   0.50    0.48    --  -74.00 -59.00 -80.03   68
 32  ω   -121.00 -86.00   0.50    0.48    --  -74.00 -58.00-104.92   70
 33  ω   -124.00 -92.00   0.50    0.48    --  -79.50 -63.00-149.61   64
 34  ω   -127.00 -92.00   0.50    0.48    --  -79.50 -54.00-172.61   70
 35  ω   -121.00 -86.00   0.50    0.48    --  -74.00 -55.00-136.16   70
 36  ω   -110.00 -75.00   0.50    0.48    --  -62.00 -52.00 -63.32   70
 37  ω   -107.00 -72.00   0.50    0.48    --  -58.00 -48.00-175.24   70
 38  ω   -128.00 -93.00   0.50    0.48    --  -79.50 -50.00 -51.07   70
 39  ω   -120.00 -83.00   0.50    0.48    --  -70.00 -45.00 -37.77   74
 40  ω   -120.00 -83.00   0.50    0.48    --  -70.00 -46.00 -15.40   74
 41  ω   -124.00 -86.00   0.50    0.48    --  -74.00 -43.00  -0.33   76
 42  ω   -130.00 -92.00   0.50    0.48    --  -79.50 -42.00 -10.93   76
 43  ω   -110.00 -75.00   0.50    0.48    --  -62.00 -52.00  52.21   70
 44  ω   -124.00 -87.00   0.50    0.48    --  -74.00 -44.00 103.84   74
 45  ω   -129.00 -82.00   0.50    0.48    --  -76.38 -26.00 124.00   94
 46  ω   -122.00 -75.00   0.50    0.48    --  -69.77 -26.00 124.00   94
 47  ω   -113.00 -65.00   0.50    0.48    --  -60.28 -26.00 124.00   96
 48  ω   -122.00 -87.00   0.50    0.48    --  -74.00 -52.00 152.14   70
 49  ω   -131.00 -91.00   0.50    0.48    --  -79.50 -37.00  63.93   80
 50  ω   -126.00 -93.00   0.50    0.48    --  -79.50-120.00 -68.51   66
 51  ω   -126.00 -92.00   0.50    0.48    --  -79.50-123.00-153.66   68
 52  ω   -126.00 -93.00   0.50    0.48    --  -79.50-121.00  -8.76   66
 53  ω   -126.00 -93.00   0.50    0.48    --  -79.50-121.00  26.74   66
 54  ω   -126.00 -92.00   0.50    0.48    --  -79.50-123.00  56.32   68
 55  ω   -126.00 -92.00   0.50    0.48    --  -79.50-123.00  79.65   68
 56  ω    -92.00 -31.00   0.50    0.48    --  -76.38 112.00   0.00  122
 57  ω    -97.00 -33.00   0.50    0.48    --  -79.50 117.00 128.07  128
 58  ω    -97.00 -33.00   0.50    0.48    --  -79.50 115.00 -25.24  128
 59  ω    -97.00 -32.00   0.50    0.48    --  -78.00 114.00 -74.68  130
 60  ω    -97.00 -22.00   0.50    0.48    --  -69.77 126.00-120.00  150
 61  ω    -97.00 -33.00   0.50    0.48    --  -79.50 117.00-153.48  128
 62  ω    -92.00 -31.00   0.50    0.48    --  -76.38 112.00-120.00  122
 63  ω    -92.00 -31.00   0.50    0.48    --  -76.38 112.00  60.00  122
 64  ω     16.00  43.00   0.50    0.48    --    6.00  65.00 -58.33   54
 65  ω     34.00  60.00   0.50    0.48    --   22.00  58.00-130.47   52
 66  ω     30.00  56.00   0.50    0.48    --   18.00  60.00-170.55   52
 67  ω     34.00  60.00   0.50    0.48    --   22.00  59.00 -23.32   52
 68  ω     17.00  43.00   0.50    0.48    --    6.00  64.00 150.61   52
 69  ω     17.00  43.00   0.50    0.48    --    6.00  64.00  83.67   52
 70  ω     52.00  87.00   0.50    0.48    --   38.00  51.00  -3.01   70
 71  ω     64.00 111.00   0.50    0.48    --   58.64  26.00 -72.00   94
 72  ω     90.00 137.00   0.50    0.48    --   84.40  26.00 -72.00   94
 73  ω     77.00 124.00   0.50    0.48    --   71.40  26.00 -72.00   94
 74  ω     82.00 129.00   0.50    0.48    --   76.43  26.00 -72.00   94
 75  ω     48.00 135.00   0.50    0.48    --   84.40  15.00-120.00  174
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0276581000
_diffrn_orient_matrix_UB_12      0.0820561000
_diffrn_orient_matrix_UB_13      0.0187386000
_diffrn_orient_matrix_UB_21      -0.1390902000
_diffrn_orient_matrix_UB_22      -0.0206572000
_diffrn_orient_matrix_UB_23      0.0092431000
_diffrn_orient_matrix_UB_31      0.0204469000
_diffrn_orient_matrix_UB_32      -0.0368975000
_diffrn_orient_matrix_UB_33      0.0599944000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            36914
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         75.017
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             36914
_reflns_number_gt                30359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
 measured divided by the number that would be possible theoretically, 
 ignoring centric projections and systematic absences. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_twin_special_details            
;
 Component 2 rotated by -179.9122° 
 around [0.99 0.03 0.15] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5510 86887 30898 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4490 86848 30898 nmt 0.9995 -0.0013 0.0006 0.0616 -1.0004 0.0007 0.3050
-0.0023 -1.0000

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
 Refined as a 2-component twin. The BASF parameter was refined to 43%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1023P)²+1.6576P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36914
_refine_ls_number_parameters     1272
_refine_ls_number_restraints     2040
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.066
_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_
_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
Se01 Se 0.87132(3) 0.68973(2) 0.43009(2) 0.02541(9) Uani 1 1 d . . . . .
C1 C 0.5096(3) 0.7428(2) 0.45190(15) 0.0340(7) Uani 1 1 d . . . . .
H1A H 0.488109 0.757855 0.413565 0.051 Uiso 1 1 calc R U . . .
H1B H 0.433436 0.731361 0.475606 0.051 Uiso 1 1 calc R U . . .
H1C H 0.563339 0.694992 0.454791 0.051 Uiso 1 1 calc R U . . .
Se02 Se 0.62637(3) 0.68443(2) 0.92989(2) 0.02687(10) Uani 1 1 d . . . . .
C2 C 0.7590(3) 0.89026(19) 0.46919(13) 0.0252(6) Uani 1 1 d . . . . .
C3 C 0.9987(3) 0.7014(2) 0.93767(14) 0.0326(7) Uani 1 1 d . . . . .
H3A H 1.008063 0.714005 0.897389 0.049 Uiso 1 1 calc R U . . .
H3B H 0.944465 0.655017 0.948109 0.049 Uiso 1 1 calc R U . . .
H3C H 1.080508 0.688995 0.952263 0.049 Uiso 1 1 calc R U . . .
O007 O 1.0432(2) 0.77144(16) 0.55591(10) 0.0372(5) Uani 1 1 d . . . . .
N008 N 0.8205(2) 0.76895(15) 0.29550(10) 0.0211(5) Uani 1 1 d . . . . .
N00A N 0.6833(2) 0.77616(15) 0.79624(10) 0.0220(5) Uani 1 1 d . . . . .
C00F C 0.7539(3) 0.80848(17) 0.34017(12) 0.0220(6) Uani 1 1 d . . . . .
C00G C 0.8195(3) 0.82607(18) 0.24206(12) 0.0235(6) Uani 1 1 d . . . . .
C00H C 0.7640(3) 0.80012(17) 0.83898(12) 0.0218(6) Uani 1 1 d . . . . .
C00I C 0.6973(3) 0.83832(19) 0.74563(12) 0.0249(6) Uani 1 1 d . . . . .
C00J C 0.6971(3) 0.56298(19) 0.28656(13) 0.0282(6) Uani 1 1 d . . . . .
H00J H 0.620419 0.535430 0.289452 0.034 Uiso 1 1 calc R U . . .
C00K C 1.1219(3) 0.6776(2) 0.21846(14) 0.0329(7) Uani 1 1 d . . . . .
H00A H 1.074019 0.707750 0.189540 0.049 Uiso 1 1 calc R U . . .
H00B H 1.133086 0.622084 0.211502 0.049 Uiso 1 1 calc R U . . .
H00C H 1.203432 0.702226 0.218389 0.049 Uiso 1 1 calc R U . . .
C00L C 0.6974(3) 0.83106(18) 0.44630(12) 0.0244(6) Uani 1 1 d . . . . .
C00M C 0.9421(3) 0.7724(2) 0.96114(13) 0.0280(6) Uani 1 1 d . . . . .
C00N C 0.6966(3) 0.64276(18) 0.29558(12) 0.0235(6) Uani 1 1 d . . . . .
C00O C 0.7009(3) 0.92811(19) 0.51127(13) 0.0275(6) Uani 1 1 d . . . . .
H00O H 0.744645 0.968173 0.525308 0.033 Uiso 1 1 calc R U . . .
C00P C 0.5811(3) 0.9087(2) 0.53309(13) 0.0294(7) Uani 1 1 d . . . . .
C00Q C 0.5769(3) 0.8106(2) 0.46990(13) 0.0270(6) Uani 1 1 d . . . . .
C00R C 0.5212(3) 0.8490(2) 0.51193(13) 0.0302(7) Uani 1 1 d . . . . .
H00R H 0.439842 0.833839 0.526497 0.036 Uiso 1 1 calc R U . . .
C00S C 0.8265(3) 0.80516(19) 0.94333(12) 0.0258(6) Uani 1 1 d . . . . .
C00T C 0.9359(3) 0.8779(2) 0.23419(13) 0.0296(7) Uani 1 1 d . . . . .
H00D H 1.008538 0.845091 0.225431 0.044 Uiso 1 1 calc R U . . .
H00E H 0.947705 0.899830 0.268207 0.044 Uiso 1 1 calc R U . . .
H00F H 0.926030 0.921913 0.203887 0.044 Uiso 1 1 calc R U . . .
C00U C 0.8111(3) 0.68471(17) 0.29101(12) 0.0215(6) Uani 1 1 d . . . . .
C00V C 0.9221(3) 0.64260(18) 0.27828(12) 0.0234(6) Uani 1 1 d . . . . .
C00W C 0.6686(3) 0.69372(18) 0.78723(12) 0.0238(6) Uani 1 1 d . . . . .
C00X C 0.8916(3) 0.9117(2) 0.45009(13) 0.0284(7) Uani 1 1 d . . . . .
H00G H 0.897231 0.928593 0.410089 0.043 Uiso 1 1 calc R U . . .
H00H H 0.945751 0.864912 0.459255 0.043 Uiso 1 1 calc R U . . .
H00I H 0.917976 0.955627 0.468517 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.8120(3) 0.7854(2) 0.19075(12) 0.0276(6) Uani 1 1 d . . . . .
H00K H 0.803623 0.826268 0.158382 0.041 Uiso 1 1 calc R U . . .
H00L H 0.739797 0.750144 0.195488 0.041 Uiso 1 1 calc R U . . .
H00M H 0.887961 0.753677 0.185506 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.5983(3) 0.9042(2) 0.74864(14) 0.0322(7) Uani 1 1 d . . . . .
H00N H 0.620770 0.950820 0.721229 0.048 Uiso 1 1 calc R U . . .
H00P H 0.593213 0.919797 0.785581 0.048 Uiso 1 1 calc R U . . .
H00Q H 0.517497 0.884119 0.741034 0.048 Uiso 1 1 calc R U . . .
C010 C 0.5176(3) 0.9507(2) 0.57769(14) 0.0341(7) Uani 1 1 d . . . . .
H01A H 0.562105 1.000068 0.579990 0.051 Uiso 1 1 calc R U . . .
H01B H 0.518065 0.915429 0.613155 0.051 Uiso 1 1 calc R U . . .
H01C H 0.431577 0.963971 0.568848 0.051 Uiso 1 1 calc R U . . .
C011 C 1.0029(3) 0.8033(2) 1.00156(13) 0.0303(7) Uani 1 1 d . . . . .
H011 H 1.080271 0.780105 1.012365 0.036 Uiso 1 1 calc R U . . .
C012 C 0.6491(3) 0.9033(2) 0.95784(14) 0.0333(7) Uani 1 1 d . . . . .
H01D H 0.647636 0.923080 0.918311 0.050 Uiso 1 1 calc R U . . .
H01E H 0.631557 0.947737 0.978818 0.050 Uiso 1 1 calc R U . . .
H01F H 0.585804 0.862005 0.968329 0.050 Uiso 1 1 calc R U . . .
C013 C 0.5711(3) 0.68035(19) 0.30920(13) 0.0273(6) Uani 1 1 d . . . . .
H013 H 0.586163 0.731824 0.323121 0.033 Uiso 1 1 calc R U . . .
C014 C 0.7678(3) 0.63928(19) 0.78294(13) 0.0271(6) Uani 1 1 d . . . . .
C015 C 0.7761(3) 0.8679(2) 0.97028(13) 0.0288(7) Uani 1 1 d . . . . .
C016 C 0.8401(3) 0.8978(2) 1.01042(13) 0.0312(7) Uani 1 1 d . . . . .
H016 H 0.804037 0.940813 1.027168 0.037 Uiso 1 1 calc R U . . .
C017 C 0.9900(3) 0.8543(2) 0.81875(14) 0.0323(7) Uani 1 1 d . . . . .
H01G H 1.016940 0.803909 0.806075 0.048 Uiso 1 1 calc R U . . .
H01H H 1.003942 0.851208 0.858017 0.048 Uiso 1 1 calc R U . . .
H01I H 1.037723 0.898663 0.797662 0.048 Uiso 1 1 calc R U . . .
C019 C 0.8499(3) 0.86850(19) 0.81006(13) 0.0261(6) Uani 1 1 d . . . . .
C01A C 1.0515(3) 0.67849(19) 0.27489(13) 0.0267(6) Uani 1 1 d . . . . .
H01J H 1.041860 0.735565 0.281121 0.032 Uiso 1 1 calc R U . . .
C01B C 1.1293(3) 0.6344(2) 0.32018(14) 0.0331(7) Uani 1 1 d . . . . .
H01K H 1.146492 0.579539 0.313053 0.050 Uiso 1 1 calc R U . . .
H01L H 1.083217 0.633088 0.356041 0.050 Uiso 1 1 calc R U . . .
H01M H 1.207893 0.662489 0.320430 0.050 Uiso 1 1 calc R U . . .
C01C C 0.8285(3) 0.87053(19) 0.74882(13) 0.0266(6) Uani 1 1 d . . . . .
H01N H 0.891307 0.836699 0.731659 0.032 Uiso 1 1 calc R U . . .
H01O H 0.835061 0.926048 0.729142 0.032 Uiso 1 1 calc R U . . .
C01D C 0.7028(3) 0.8771(2) 0.25061(13) 0.0278(6) Uani 1 1 d . . . . .
H01P H 0.629386 0.851558 0.238633 0.033 Uiso 1 1 calc R U . . .
H01Q H 0.712442 0.930946 0.228602 0.033 Uiso 1 1 calc R U . . .
C01E C 0.7440(3) 0.5610(2) 0.77433(14) 0.0338(7) Uani 1 1 d . . . . .
H01R H 0.811496 0.524191 0.772356 0.041 Uiso 1 1 calc R U . . .
C01F C 0.9167(3) 0.56303(19) 0.26984(13) 0.0285(7) Uani 1 1 d . . . . .
H01S H 0.991649 0.535602 0.261280 0.034 Uiso 1 1 calc R U . . .
C01G C 0.6887(3) 0.8058(2) 0.69138(13) 0.0310(7) Uani 1 1 d . . . . .
H01T H 0.708495 0.848451 0.660523 0.047 Uiso 1 1 calc R U . . .
H01U H 0.604096 0.786967 0.688980 0.047 Uiso 1 1 calc R U . . .
H01V H 0.747828 0.761237 0.689743 0.047 Uiso 1 1 calc R U . . .
C01H C 0.4949(3) 0.6264(2) 0.35423(15) 0.0352(8) Uani 1 1 d . . . . .
H01W H 0.420480 0.655510 0.365776 0.053 Uiso 1 1 calc R U . . .
H01X H 0.545322 0.610678 0.385933 0.053 Uiso 1 1 calc R U . . .
H01Y H 0.470097 0.578345 0.339843 0.053 Uiso 1 1 calc R U . . .
C01I C 0.6851(3) 0.88403(19) 0.31223(13) 0.0265(6) Uani 1 1 d . . . . .
C01J C 0.5463(3) 0.6677(2) 0.78063(13) 0.0281(7) Uani 1 1 d . . . . .
C01L C 0.9029(3) 0.6610(2) 0.78549(15) 0.0327(7) Uani 1 1 d . . . . .
H01Z H 0.904570 0.715226 0.797182 0.039 Uiso 1 1 calc R U . . .
C01M C 0.4298(3) 0.7195(2) 0.78442(14) 0.0328(7) Uani 1 1 d . . . . .
H010 H 0.456085 0.773822 0.790442 0.039 Uiso 1 1 calc R U . . .
C01N C 0.8202(3) 0.9501(2) 0.82892(14) 0.0343(7) Uani 1 1 d . . . . .
H012 H 0.870440 0.991584 0.805956 0.051 Uiso 1 1 calc R U . . .
H014 H 0.839558 0.947664 0.867551 0.051 Uiso 1 1 calc R U . . .
H015 H 0.731783 0.962892 0.825271 0.051 Uiso 1 1 calc R U . . .
C01P C 0.8056(3) 0.5229(2) 0.27354(14) 0.0313(7) Uani 1 1 d . . . . .
H017 H 0.803744 0.468721 0.267274 0.038 Uiso 1 1 calc R U . . .
C01Q C 0.7378(3) 0.9634(2) 0.32430(15) 0.0338(7) Uani 1 1 d . . . . .
H018 H 0.827206 0.965344 0.313896 0.051 Uiso 1 1 calc R U . . .
H019 H 0.724151 0.966694 0.363722 0.051 Uiso 1 1 calc R U . . .
H020 H 0.695686 1.008540 0.302936 0.051 Uiso 1 1 calc R U . . .
C01R C 0.9546(3) 0.8668(2) 1.02661(13) 0.0317(7) Uani 1 1 d . . . . .
C01S C 0.5284(3) 0.5890(2) 0.77162(14) 0.0345(7) Uani 1 1 d . . . . .
H021 H 0.446614 0.571806 0.767446 0.041 Uiso 1 1 calc R U . . .
C01U C 0.9691(3) 0.6025(2) 0.82785(15) 0.0372(8) Uani 1 1 d . . . . .
H022 H 0.975924 0.549839 0.815560 0.056 Uiso 1 1 calc R U . . .
H023 H 0.921385 0.597760 0.863520 0.056 Uiso 1 1 calc R U . . .
H024 H 1.052431 0.622292 0.831663 0.056 Uiso 1 1 calc R U . . .
C01V C 0.5445(3) 0.8878(2) 0.32892(15) 0.0340(7) Uani 1 1 d . . . . .
H025 H 0.507386 0.935501 0.308104 0.051 Uiso 1 1 calc R U . . .
H026 H 0.532615 0.890516 0.368489 0.051 Uiso 1 1 calc R U . . .
H027 H 0.504245 0.839745 0.320755 0.051 Uiso 1 1 calc R U . . .
C01W C 1.0230(3) 0.9009(2) 1.06942(15) 0.0393(8) Uani 1 1 d . . . . .
H028 H 1.091082 0.934607 1.051152 0.059 Uiso 1 1 calc R U . . .
H029 H 1.056977 0.857067 1.095096 0.059 Uiso 1 1 calc R U . . .
H02A H 0.965395 0.933325 1.089763 0.059 Uiso 1 1 calc R U . . .
C01Y C 0.6256(3) 0.5360(2) 0.76866(15) 0.0370(8) Uani 1 1 d . . . . .
H02B H 0.611498 0.482634 0.762766 0.044 Uiso 1 1 calc R U . . .
C01Z C 0.3587(3) 0.7300(3) 0.73139(16) 0.0446(9) Uani 1 1 d . . . . .
H02C H 0.413247 0.754592 0.700243 0.067 Uiso 1 1 calc R U . . .
H02D H 0.285589 0.764499 0.735842 0.067 Uiso 1 1 calc R U . . .
H02E H 0.332003 0.677484 0.724337 0.067 Uiso 1 1 calc R U . . .
B1 B 0.7636(3) 0.7847(2) 0.39964(14) 0.0236(7) Uani 1 1 d . . . . .
C021 C 0.9794(3) 0.8264(3) 0.58874(15) 0.0414(8) Uani 1 1 d . . . . .
H02F H 0.912607 0.798334 0.613372 0.050 Uiso 1 1 calc R U . . .
H02G H 0.941550 0.871295 0.564490 0.050 Uiso 1 1 calc R U . . .
C022 C 0.3421(3) 0.6859(2) 0.83360(16) 0.0388(8) Uani 1 1 d . . . . .
H02H H 0.272301 0.723272 0.837305 0.058 Uiso 1 1 calc R U . . .
H02I H 0.387442 0.678897 0.867311 0.058 Uiso 1 1 calc R U . . .
H02J H 0.310540 0.634045 0.827667 0.058 Uiso 1 1 calc R U . . .
C023 C 0.9749(3) 0.6658(2) 0.72939(17) 0.0420(9) Uani 1 1 d . . . . .
H02K H 0.980583 0.612348 0.718267 0.063 Uiso 1 1 calc R U . . .
H02L H 1.058746 0.685669 0.732025 0.063 Uiso 1 1 calc R U . . .
H02M H 0.931523 0.702357 0.701928 0.063 Uiso 1 1 calc R U . . .
C026 C 0.4946(3) 0.6994(2) 0.25809(15) 0.0355(8) Uani 1 1 d . . . . .
H02N H 0.542622 0.734252 0.229114 0.053 Uiso 1 1 calc R U . . .
H02O H 0.416925 0.726578 0.267912 0.053 Uiso 1 1 calc R U . . .
H02P H 0.475623 0.649432 0.244662 0.053 Uiso 1 1 calc R U . . .
C029 C 1.0753(4) 0.8576(3) 0.62244(17) 0.0451(9) Uani 1 1 d . . . . .
H02Q H 1.060177 0.914953 0.625375 0.054 Uiso 1 1 calc R U . . .
H02R H 1.074900 0.826596 0.659956 0.054 Uiso 1 1 calc R U . . .
C02E C 1.1722(3) 0.7697(2) 0.56696(18) 0.0433(9) Uani 1 1 d . . . . .
H02S H 1.225008 0.767914 0.532645 0.052 Uiso 1 1 calc R U . . .
H02T H 1.191465 0.722144 0.593924 0.052 Uiso 1 1 calc R U . . .
C02K C 1.1945(4) 0.8459(3) 0.59024(18) 0.0507(10) Uani 1 1 d . . . . .
H02U H 1.265309 0.839363 0.614303 0.061 Uiso 1 1 calc R U . . .
H02V H 1.210913 0.891489 0.560444 0.061 Uiso 1 1 calc R U . . .
Li2W Li 0.9520(6) 0.6841(4) 0.5268(2) 0.0341(12) Uani 1 1 d . . . . .
Li2X Li 0.5629(5) 0.7980(3) 0.8619(2) 0.0308(12) Uani 1 1 d . . . . .
Li2Y Li 0.9503(5) 0.7862(4) 0.3516(2) 0.0309(12) Uani 1 1 d . . . . .
B2 B 0.7517(3) 0.7699(2) 0.89814(14) 0.0245(7) Uani 1 1 d . . . . .
Li30 Li 0.5428(5) 0.6757(4) 1.0287(2) 0.0368(13) Uani 1 1 d . . . . .
O1_1 O 1.1159(19) 0.8302(8) 0.3536(8) 0.0334(16) Uani 0.64(2) 1 d D U P A 1
C1_1 C 1.1806(11) 0.9012(7) 0.3263(3) 0.0415(18) Uani 0.64(2) 1 d D U P A 1
H1A_1 H 1.128389 0.933530 0.299381 0.050 Uiso 0.64(2) 1 calc R U P A 1
H1B_1 H 1.259802 0.886897 0.307094 0.050 Uiso 0.64(2) 1 calc R U P A 1
C2_1 C 1.2037(12) 0.9456(8) 0.3745(6) 0.0389(19) Uani 0.64(2) 1 d D U P A 1
H2A_1 H 1.277107 0.980657 0.365835 0.047 Uiso 0.64(2) 1 calc R U P A 1
H2B_1 H 1.130383 0.978631 0.383614 0.047 Uiso 0.64(2) 1 calc R U P A 1
C3_1 C 1.227(4) 0.8786(11) 0.4216(8) 0.0333(15) Uani 0.64(2) 1 d D U P A 1
H3A_1 H 1.315787 0.874522 0.429129 0.040 Uiso 0.64(2) 1 calc R U P A 1
H3B_1 H 1.177531 0.887659 0.455686 0.040 Uiso 0.64(2) 1 calc R U P A 1
C4_1 C 1.1842(12) 0.8034(7) 0.4013(5) 0.0330(18) Uani 0.64(2) 1 d D U P A 1
H4A_1 H 1.256789 0.770225 0.391477 0.040 Uiso 0.64(2) 1 calc R U P A 1
H4B_1 H 1.130580 0.771029 0.430192 0.040 Uiso 0.64(2) 1 calc R U P A 1
O1_2 O 1.111(3) 0.8388(14) 0.3501(15) 0.032(2) Uani 0.36(2) 1 d D U P A 2
C1_2 C 1.1397(18) 0.9218(9) 0.3321(6) 0.036(2) Uani 0.36(2) 1 d D U P A 2
H1A_2 H 1.062456 0.954667 0.331500 0.043 Uiso 0.36(2) 1 calc R U P A 2
H1B_2 H 1.180278 0.928646 0.294405 0.043 Uiso 0.36(2) 1 calc R U P A 2
C2_2 C 1.226(2) 0.9481(15) 0.3719(11) 0.038(3) Uani 0.36(2) 1 d D U P A 2
H2A_2 H 1.194695 0.997711 0.385319 0.045 Uiso 0.36(2) 1 calc R U P A 2
H2B_2 H 1.310757 0.957429 0.354326 0.045 Uiso 0.36(2) 1 calc R U P A 2
C3_2 C 1.225(7) 0.8777(19) 0.4188(15) 0.035(3) Uani 0.36(2) 1 d D U P A 2
H3A_2 H 1.306348 0.871120 0.435531 0.042 Uiso 0.36(2) 1 calc R U P A 2
H3B_2 H 1.158968 0.884392 0.447747 0.042 Uiso 0.36(2) 1 calc R U P A 2
C4_2 C 1.198(2) 0.8070(14) 0.3893(9) 0.033(3) Uani 0.36(2) 1 d D U P A 2
H4A_2 H 1.275316 0.788207 0.370511 0.039 Uiso 0.36(2) 1 calc R U P A 2
H4B_2 H 1.162502 0.761793 0.415501 0.039 Uiso 0.36(2) 1 calc R U P A 2
O1_3 O 1.0682(18) 0.5912(14) 0.5379(7) 0.046(3) Uani 0.468(19) 1 d D U P B 1
C1_3 C 1.1307(12) 0.5522(9) 0.4958(5) 0.044(2) Uani 0.468(19) 1 d D U P B 1
H1A_3 H 1.123480 0.584898 0.459216 0.053 Uiso 0.468(19) 1 calc R U P B 1
H1B_3 H 1.093635 0.499141 0.495316 0.053 Uiso 0.468(19) 1 calc R U P B 1
C2_3 C 1.2653(15) 0.5427(12) 0.5093(7) 0.054(3) Uani 0.468(19) 1 d D U P B 1
H2A_3 H 1.316037 0.585766 0.487261 0.065 Uiso 0.468(19) 1 calc R U P B 1
H2B_3 H 1.298997 0.490257 0.501525 0.065 Uiso 0.468(19) 1 calc R U P B 1
C3_3 C 1.2662(14) 0.5482(10) 0.5701(7) 0.051(3) Uani 0.468(19) 1 d D U P B 1
H3A_3 H 1.312736 0.595686 0.576389 0.061 Uiso 0.468(19) 1 calc R U P B 1
H3B_3 H 1.303590 0.499468 0.590503 0.061 Uiso 0.468(19) 1 calc R U P B 1
C4_3 C 1.1293(16) 0.5559(17) 0.5873(7) 0.047(3) Uani 0.468(19) 1 d D U P B 1
H4A_3 H 1.094242 0.502608 0.601810 0.057 Uiso 0.468(19) 1 calc R U P B 1
H4B_3 H 1.117479 0.590724 0.616296 0.057 Uiso 0.468(19) 1 calc R U P B 1
O1_4 O 1.0822(15) 0.6005(11) 0.5340(6) 0.041(2) Uani 0.532(19) 1 d D U P B 2
C1_4 C 1.1671(11) 0.5840(8) 0.4890(4) 0.048(2) Uani 0.532(19) 1 d D U P B 2
H1A_4 H 1.206476 0.633852 0.469947 0.057 Uiso 0.532(19) 1 calc R U P B 2
H1B_4 H 1.123286 0.558713 0.462006 0.057 Uiso 0.532(19) 1 calc R U P B 2
C2_4 C 1.2645(14) 0.5263(9) 0.5164(6) 0.048(2) Uani 0.532(19) 1 d D U P B 2
H2A_4 H 1.252890 0.471358 0.508262 0.057 Uiso 0.532(19) 1 calc R U P B 2
H2B_4 H 1.349594 0.543884 0.502992 0.057 Uiso 0.532(19) 1 calc R U P B 2
C3_4 C 1.2440(12) 0.5287(8) 0.5782(5) 0.045(2) Uani 0.532(19) 1 d D U P B 2
H3A_4 H 1.263258 0.476097 0.599762 0.055 Uiso 0.532(19) 1 calc R U P B 2
H3B_4 H 1.296280 0.570064 0.589701 0.055 Uiso 0.532(19) 1 calc R U P B 2
C4_4 C 1.1069(14) 0.5496(14) 0.5857(6) 0.046(2) Uani 0.532(19) 1 d D U P B 2
H4A_4 H 1.055356 0.500864 0.591270 0.056 Uiso 0.532(19) 1 calc R U P B 2
H4B_4 H 1.090370 0.578923 0.617531 0.056 Uiso 0.532(19) 1 calc R U P B 2
O1_5 O 0.814(4) 0.648(3) 0.5788(18) 0.050(3) Uani 0.101(8) 1 d D U P B 1
C1_5 C 0.683(4) 0.669(3) 0.5778(19) 0.059(3) Uani 0.101(8) 1 d D U P B 1
H1A_5 H 0.651869 0.662715 0.541722 0.071 Uiso 0.101(8) 1 calc R U P B 1
H1B_5 H 0.670016 0.725369 0.583740 0.071 Uiso 0.101(8) 1 calc R U P B 1
C2_5 C 0.615(3) 0.613(3) 0.624(2) 0.066(3) Uani 0.101(8) 1 d D U P B 1
H2A_5 H 0.551433 0.642654 0.644072 0.080 Uiso 0.101(8) 1 calc R U P B 1
H2B_5 H 0.573323 0.569785 0.608863 0.080 Uiso 0.101(8) 1 calc R U P B 1
C3_5 C 0.714(4) 0.579(3) 0.6606(15) 0.069(4) Uani 0.101(8) 1 d D U P B 1
H3A_5 H 0.694458 0.523623 0.677692 0.083 Uiso 0.101(8) 1 calc R U P B 1
H3B_5 H 0.723330 0.612343 0.690055 0.083 Uiso 0.101(8) 1 calc R U P B 1
C4_5 C 0.830(4) 0.582(4) 0.622(2) 0.059(3) Uani 0.101(8) 1 d D U P B 1
H4A_5 H 0.904336 0.589539 0.642037 0.071 Uiso 0.101(8) 1 calc R U P B 1
H4B_5 H 0.840143 0.530972 0.606454 0.071 Uiso 0.101(8) 1 calc R U P B 1
O1_6 O 0.8200(4) 0.6605(2) 0.58718(16) 0.0359(9) Uani 0.899(8) 1 d D U P B 2
C1_6 C 0.7042(4) 0.7004(3) 0.57155(19) 0.0383(10) Uani 0.899(8) 1 d D U P B 2
H1A_6 H 0.693116 0.701008 0.531819 0.046 Uiso 0.899(8) 1 calc R U P B 2
H1B_6 H 0.702020 0.756228 0.579539 0.046 Uiso 0.899(8) 1 calc R U P B 2
C2_6 C 0.6048(6) 0.6506(4) 0.6067(3) 0.0815(18) Uani 0.899(8) 1 d D U P B 2
H2A_6 H 0.586521 0.670811 0.642224 0.098 Uiso 0.899(8) 1 calc R U P B 2
H2B_6 H 0.527096 0.651339 0.587260 0.098 Uiso 0.899(8) 1 calc R U P B 2
C3_6 C 0.6602(7) 0.5684(4) 0.6156(3) 0.0795(17) Uani 0.899(8) 1 d D U P B 2
H3A_6 H 0.627775 0.538113 0.651106 0.095 Uiso 0.899(8) 1 calc R U P B 2
H3B_6 H 0.641964 0.538415 0.585381 0.095 Uiso 0.899(8) 1 calc R U P B 2
C4_6 C 0.7920(6) 0.5817(4) 0.6159(3) 0.0601(15) Uani 0.899(8) 1 d D U P B 2
H4A_6 H 0.816566 0.577036 0.654404 0.072 Uiso 0.899(8) 1 calc R U P B 2
H4B_6 H 0.839055 0.540936 0.597671 0.072 Uiso 0.899(8) 1 calc R U P B 2
O1_7 O 0.4110(3) 0.5952(2) 1.03975(11) 0.0418(8) Uani 0.927(6) 1 d D U P C 1
C1_7 C 0.3452(4) 0.5671(4) 0.9968(2) 0.0543(12) Uani 0.927(6) 1 d D U P C 1
H1A_7 H 0.393993 0.524501 0.981131 0.065 Uiso 0.927(6) 1 calc R U P C 1
H1B_7 H 0.330874 0.611655 0.966724 0.065 Uiso 0.927(6) 1 calc R U P C 1
C2_7 C 0.2221(5) 0.5344(4) 1.0237(2) 0.0484(13) Uani 0.927(6) 1 d D U P C 1
H2A_7 H 0.152121 0.554407 1.001040 0.058 Uiso 0.927(6) 1 calc R U P C 1
H2B_7 H 0.222623 0.475107 1.029238 0.058 Uiso 0.927(6) 1 calc R U P C 1
C3_7 C 0.2123(4) 0.5660(3) 1.0784(2) 0.0524(12) Uani 0.927(6) 1 d D U P C 1
H3A_7 H 0.161541 0.530655 1.106760 0.063 Uiso 0.927(6) 1 calc R U P C 1
H3B_7 H 0.177236 0.621079 1.074756 0.063 Uiso 0.927(6) 1 calc R U P C 1
C4_7 C 0.3486(4) 0.5642(3) 1.09146(18) 0.0464(11) Uani 0.927(6) 1 d D U P C 1
H4A_7 H 0.362702 0.598280 1.119889 0.056 Uiso 0.927(6) 1 calc R U P C 1
H4B_7 H 0.376919 0.508812 1.104470 0.056 Uiso 0.927(6) 1 calc R U P C 1
O1_8 O 0.379(4) 0.639(3) 1.0402(14) 0.049(3) Uani 0.073(6) 1 d D U P C 2
C1_8 C 0.323(5) 0.609(4) 0.9961(14) 0.049(3) Uani 0.073(6) 1 d D U P C 2
H1A_8 H 0.387273 0.594605 0.968625 0.058 Uiso 0.073(6) 1 calc R U P C 2
H1B_8 H 0.267067 0.650489 0.977274 0.058 Uiso 0.073(6) 1 calc R U P C 2
C2_8 C 0.250(9) 0.537(5) 1.022(2) 0.051(3) Uani 0.073(6) 1 d D U P C 2
H2A_8 H 0.286939 0.487691 1.009241 0.061 Uiso 0.073(6) 1 calc R U P C 2
H2B_8 H 0.162550 0.541846 1.010807 0.061 Uiso 0.073(6) 1 calc R U P C 2
C3_8 C 0.254(6) 0.532(3) 1.0836(19) 0.049(3) Uani 0.073(6) 1 d D U P C 2
H3A_8 H 0.169643 0.524573 1.102050 0.059 Uiso 0.073(6) 1 calc R U P C 2
H3B_8 H 0.308349 0.487201 1.098751 0.059 Uiso 0.073(6) 1 calc R U P C 2
C4_8 C 0.307(5) 0.612(3) 1.0907(15) 0.049(3) Uani 0.073(6) 1 d D U P C 2
H4A_8 H 0.238803 0.650701 1.096883 0.059 Uiso 0.073(6) 1 calc R U P C 2
H4B_8 H 0.359577 0.605823 1.122501 0.059 Uiso 0.073(6) 1 calc R U P C 2
O1_9 O 0.6621(12) 0.6317(8) 1.0821(6) 0.0326(19) Uani 0.65(3) 1 d D U P C 1
C1_9 C 0.7906(14) 0.6547(9) 1.0691(10) 0.039(2) Uani 0.65(3) 1 d D U P C 1
H1A_9 H 0.801407 0.711965 1.072140 0.047 Uiso 0.65(3) 1 calc R U P C 1
H1B_9 H 0.817678 0.645859 1.031209 0.047 Uiso 0.65(3) 1 calc R U P C 1
C2_9 C 0.8653(9) 0.6016(6) 1.1112(6) 0.0442(19) Uani 0.65(3) 1 d D U P C 1
H2A_9 H 0.949262 0.589573 1.095424 0.053 Uiso 0.65(3) 1 calc R U P C 1
H2B_9 H 0.873197 0.626730 1.144731 0.053 Uiso 0.65(3) 1 calc R U P C 1
C3_9 C 0.7872(13) 0.5278(8) 1.1233(10) 0.047(2) Uani 0.65(3) 1 d D U P C 1
H3A_9 H 0.803762 0.496641 1.159564 0.056 Uiso 0.65(3) 1 calc R U P C 1
H3B_9 H 0.801666 0.493149 1.094336 0.056 Uiso 0.65(3) 1 calc R U P C 1
C4_9 C 0.6569(10) 0.5628(8) 1.1235(5) 0.040(2) Uani 0.65(3) 1 d D U P C 1
H4A_9 H 0.597006 0.523617 1.114651 0.048 Uiso 0.65(3) 1 calc R U P C 1
H4B_9 H 0.631249 0.577952 1.159986 0.048 Uiso 0.65(3) 1 calc R U P C 1
O1_10 O 0.663(3) 0.6455(15) 1.0866(13) 0.036(3) Uani 0.35(3) 1 d D U P C 2
C1_10 C 0.658(2) 0.5821(14) 1.1321(9) 0.038(3) Uani 0.35(3) 1 d D U P C 2
H1A_10 H 0.583430 0.549253 1.131475 0.046 Uiso 0.35(3) 1 calc R U P C 2
H1B_10 H 0.654436 0.604147 1.167357 0.046 Uiso 0.35(3) 1 calc R U P C 2
C2_10 C 0.773(2) 0.5325(16) 1.1268(18) 0.044(3) Uani 0.35(3) 1 d D U P C 2
H2A_10 H 0.758085 0.487840 1.106148 0.053 Uiso 0.35(3) 1 calc R U P C 2
H2B_10 H 0.801170 0.510273 1.163508 0.053 Uiso 0.35(3) 1 calc R U P C 2
C3_10 C 0.8673(16) 0.5913(12) 1.0950(10) 0.048(3) Uani 0.35(3) 1 d D U P C 2
H3A_10 H 0.928395 0.606483 1.119887 0.057 Uiso 0.35(3) 1 calc R U P C 2
H3B_10 H 0.912559 0.567129 1.065009 0.057 Uiso 0.35(3) 1 calc R U P C 2
C4_10 C 0.792(3) 0.6638(17) 1.0715(18) 0.039(3) Uani 0.35(3) 1 d D U P C 2
H4A_10 H 0.816361 0.711748 1.086948 0.047 Uiso 0.35(3) 1 calc R U P C 2
H4B_10 H 0.806478 0.674488 1.030877 0.047 Uiso 0.35(3) 1 calc R U P C 2
O1_11 O 0.4714(15) 0.7724(11) 1.0640(11) 0.039(2) Uani 0.62(3) 1 d D U P C 1
C1_11 C 0.3457(10) 0.7844(8) 1.0866(5) 0.039(2) Uani 0.62(3) 1 d D U P C 1
H1A_11 H 0.311191 0.732863 1.105535 0.046 Uiso 0.62(3) 1 calc R U P C 1
H1B_11 H 0.291403 0.805870 1.056790 0.046 Uiso 0.62(3) 1 calc R U P C 1
C2_11 C 0.3517(9) 0.8430(8) 1.1270(6) 0.0425(19) Uani 0.62(3) 1 d D U P C 1
H2A_11 H 0.288646 0.886147 1.119952 0.051 Uiso 0.62(3) 1 calc R U P C 1
H2B_11 H 0.337125 0.815571 1.165372 0.051 Uiso 0.62(3) 1 calc R U P C 1
C3_11 C 0.4805(12) 0.8763(9) 1.1178(6) 0.045(2) Uani 0.62(3) 1 d D U P C 1
H3A_11 H 0.512088 0.888013 1.152635 0.054 Uiso 0.62(3) 1 calc R U P C 1
H3B_11 H 0.482876 0.925815 1.090487 0.054 Uiso 0.62(3) 1 calc R U P C 1
C4_11 C 0.5544(16) 0.8092(14) 1.0960(15) 0.0410(19) Uani 0.62(3) 1 d D U P C 1
H4A_11 H 0.628127 0.830632 1.072722 0.049 Uiso 0.62(3) 1 calc R U P C 1
H4B_11 H 0.582675 0.769825 1.126809 0.049 Uiso 0.62(3) 1 calc R U P C 1
O1_12 O 0.469(2) 0.7628(18) 1.0660(18) 0.037(3) Uani 0.38(3) 1 d D U P C 2
C1_12 C 0.3475(19) 0.7982(13) 1.0738(9) 0.043(3) Uani 0.38(3) 1 d D U P C 2
H1A_12 H 0.288586 0.756466 1.091416 0.051 Uiso 0.38(3) 1 calc R U P C 2
H1B_12 H 0.317149 0.821096 1.037501 0.051 Uiso 0.38(3) 1 calc R U P C 2
C2_12 C 0.3526(15) 0.8612(12) 1.1083(10) 0.046(3) Uani 0.38(3) 1 d D U P C 2
H2A_12 H 0.320610 0.841969 1.146595 0.055 Uiso 0.38(3) 1 calc R U P C 2
H2B_12 H 0.303539 0.908895 1.093449 0.055 Uiso 0.38(3) 1 calc R U P C 2
C3_12 C 0.4901(19) 0.8803(15) 1.1060(9) 0.041(3) Uani 0.38(3) 1 d D U P C 2
H3A_12 H 0.513456 0.895557 1.141306 0.049 Uiso 0.38(3) 1 calc R U P C 2
H3B_12 H 0.511939 0.924343 1.075780 0.049 Uiso 0.38(3) 1 calc R U P C 2
C4_12 C 0.554(3) 0.802(2) 1.095(2) 0.039(2) Uani 0.38(3) 1 d D U P C 2
H4A_12 H 0.633189 0.813216 1.073201 0.046 Uiso 0.38(3) 1 calc R U P C 2
H4B_12 H 0.571226 0.768626 1.130686 0.046 Uiso 0.38(3) 1 calc R U P C 2
O1_13 O 0.4075(2) 0.85592(14) 0.87446(9) 0.0324(5) Uani 1 1 d D . . . .
C1_13 C 0.3448(4) 0.9221(3) 0.84396(16) 0.0502(11) Uani 1 1 d D . . . .
H1A_13 H 0.297952 0.903518 0.815004 0.060 Uiso 1 1 calc R U . . .
H1B_13 H 0.405797 0.962398 0.826042 0.060 Uiso 1 1 calc R U . . .
C2_13 C 0.2563(3) 0.9586(2) 0.88448(14) 0.0361(8) Uani 1 1 d D . . . .
H2A_13 H 0.168613 0.950502 0.877081 0.043 Uiso 1 1 calc R U . . .
H2B_13 H 0.271036 1.016679 0.882448 0.043 Uiso 1 1 calc R U . . .
C3_13 C 0.2870(3) 0.9133(2) 0.94061(15) 0.0372(8) Uani 1 1 d D . . . .
H3A_13 H 0.351372 0.941131 0.957324 0.045 Uiso 1 1 calc R U . . .
H3B_13 H 0.211966 0.906315 0.966300 0.045 Uiso 1 1 calc R U . . .
C4_13 C 0.3349(3) 0.8337(2) 0.92584(15) 0.0385(8) Uani 1 1 d D . . . .
H4A_13 H 0.387249 0.805851 0.954607 0.046 Uiso 1 1 calc R U . . .
H4B_13 H 0.265434 0.798414 0.921039 0.046 Uiso 1 1 calc R U . . .


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
Se01 B1 2.039(4) . ?
Se01 Li2Y 2.450(6) . ?
Se01 Li2W 2.571(6) . ?
C1 C00Q 1.503(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Se02 B2 2.030(3) . ?
Se02 Li2X 2.465(6) . ?
Se02 Li30 2.517(6) . ?
C2 C00O 1.401(4) . ?
C2 C00L 1.414(4) . ?
C2 C00X 1.509(4) . ?
C3 C00M 1.506(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O007 C02E 1.433(4) . ?
O007 C021 1.452(4) . ?
O007 Li2W 2.029(6) . ?
N008 C00U 1.449(4) . ?
N008 C00F 1.503(4) . ?
N008 C00G 1.509(4) . ?
N008 Li2Y 2.082(6) . ?
N00A C00W 1.454(4) . ?
N00A C00I 1.504(4) . ?
N00A C00H 1.512(4) . ?
N00A Li2X 2.074(6) . ?
C00F B1 1.467(5) . ?
C00F C01I 1.554(4) . ?
C00F Li2Y 2.171(6) . ?
C00G C00T 1.530(4) . ?
C00G C01D 1.530(4) . ?
C00G C00Y 1.530(4) . ?
C00H B2 1.466(5) . ?
C00H C019 1.552(4) . ?
C00H Li2X 2.203(6) . ?
C00I C01G 1.524(4) . ?
C00I C00Z 1.531(4) . ?
C00I C01C 1.536(4) . ?
C00J C01P 1.382(5) . ?
C00J C00N 1.397(4) . ?
C00J H00J 0.9500 . ?
C00K C01A 1.538(4) . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C00L C00Q 1.414(4) . ?
C00L B1 1.604(4) . ?
C00M C011 1.394(4) . ?
C00M C00S 1.421(4) . ?
C00N C00U 1.425(4) . ?
C00N C013 1.521(4) . ?
C00O C00P 1.392(4) . ?
C00O H00O 0.9500 . ?
C00P C00R 1.390(5) . ?
C00P C010 1.511(4) . ?
C00Q C00R 1.396(4) . ?
C00R H00R 0.9500 . ?
C00S C015 1.411(4) . ?
C00S B2 1.604(5) . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U C00V 1.419(4) . ?
C00V C01F 1.392(4) . ?
C00V C01A 1.525(4) . ?
C00W C014 1.404(4) . ?
C00W C01J 1.424(4) . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Y H00L 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Z H00N 0.9800 . ?
C00Z H00P 0.9800 . ?
C00Z H00Q 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C01R 1.389(5) . ?
C011 H011 0.9500 . ?
C012 C015 1.513(4) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 C01H 1.530(4) . ?
C013 C026 1.537(4) . ?
C013 H013 1.0000 . ?
C014 C01E 1.400(4) . ?
C014 C01L 1.516(4) . ?
C015 C016 1.399(4) . ?
C016 C01R 1.390(5) . ?
C016 H016 0.9500 . ?
C017 C019 1.547(4) . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C019 C01C 1.533(4) . ?
C019 C01N 1.537(4) . ?
C01A C01B 1.531(4) . ?
C01A H01J 1.0000 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C H01N 0.9900 . ?
C01C H01O 0.9900 . ?
C01D C01I 1.535(4) . ?
C01D H01P 0.9900 . ?
C01D H01Q 0.9900 . ?
C01E C01Y 1.374(5) . ?
C01E H01R 0.9500 . ?
C01F C01P 1.379(5) . ?
C01F H01S 0.9500 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01G H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01H H01X 0.9800 . ?
C01H H01Y 0.9800 . ?
C01I C01Q 1.542(4) . ?
C01I C01V 1.546(4) . ?
C01J C01S 1.399(5) . ?
C01J C01M 1.521(5) . ?
C01L C01U 1.527(5) . ?
C01L C023 1.529(5) . ?
C01L H01Z 1.0000 . ?
C01M C022 1.530(5) . ?
C01M C01Z 1.540(5) . ?
C01M H010 1.0000 . ?
C01N H012 0.9800 . ?
C01N H014 0.9800 . ?
C01N H015 0.9800 . ?
C01P H017 0.9500 . ?
C01Q H018 0.9800 . ?
C01Q H019 0.9800 . ?
C01Q H020 0.9800 . ?
C01R C01W 1.511(4) . ?
C01S C01Y 1.368(5) . ?
C01S H021 0.9500 . ?
C01U H022 0.9800 . ?
C01U H023 0.9800 . ?
C01U H024 0.9800 . ?
C01V H025 0.9800 . ?
C01V H026 0.9800 . ?
C01V H027 0.9800 . ?
C01W H028 0.9800 . ?
C01W H029 0.9800 . ?
C01W H02A 0.9800 . ?
C01Y H02B 0.9500 . ?
C01Z H02C 0.9800 . ?
C01Z H02D 0.9800 . ?
C01Z H02E 0.9800 . ?
B1 Li2Y 2.263(6) . ?
C021 C029 1.516(5) . ?
C021 H02F 0.9900 . ?
C021 H02G 0.9900 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C022 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C023 H02M 0.9800 . ?
C026 H02N 0.9800 . ?
C026 H02O 0.9800 . ?
C026 H02P 0.9800 . ?
C029 C02K 1.490(5) . ?
C029 H02Q 0.9900 . ?
C029 H02R 0.9900 . ?
C02E C02K 1.513(6) . ?
C02E H02S 0.9900 . ?
C02E H02T 0.9900 . ?
C02K H02U 0.9900 . ?
C02K H02V 0.9900 . ?
Li2W O1_5 1.95(4) . ?
Li2W O1_4 1.967(15) . ?
Li2W O1_3 1.985(18) . ?
Li2W O1_6 1.989(7) . ?
Li2X O1_13 1.952(6) . ?
Li2X B2 2.287(6) . ?
Li2Y O1_1 1.954(16) . ?
Li2Y O1_2 1.96(3) . ?
Li30 O1_8 1.87(3) . ?
Li30 O1_9 1.954(14) . ?
Li30 O1_7 1.963(7) . ?
Li30 O1_12 1.97(2) . ?
Li30 O1_10 1.99(3) . ?
Li30 O1_11 2.072(16) . ?
O1_1 C4_1 1.435(10) . ?
O1_1 C1_1 1.451(12) . ?
C1_1 C2_1 1.530(12) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.523(12) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.520(11) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C4_2 1.433(18) . ?
O1_2 C1_2 1.438(17) . ?
C1_2 C2_2 1.511(17) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.527(18) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.527(19) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C1_3 1.431(15) . ?
O1_3 C4_3 1.460(16) . ?
C1_3 C2_3 1.510(15) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.512(15) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.516(14) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C1_4 1.442(13) . ?
O1_4 C4_4 1.461(15) . ?
C1_4 C2_4 1.536(12) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.526(13) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.518(13) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_5 C4_5 1.44(2) . ?
O1_5 C1_5 1.45(2) . ?
C1_5 C2_5 1.52(2) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.49(2) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.52(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_6 C4_6 1.438(6) . ?
O1_6 C1_6 1.453(5) . ?
C1_6 C2_6 1.516(6) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.491(9) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.443(8) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_7 C4_7 1.431(5) . ?
O1_7 C1_7 1.451(5) . ?
C1_7 C2_7 1.520(6) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.515(7) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.522(6) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C1_8 1.44(2) . ?
O1_8 C4_8 1.44(2) . ?
C1_8 C2_8 1.50(2) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C3_8 1.52(2) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.51(2) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
O1_9 C4_9 1.425(10) . ?
O1_9 C1_9 1.448(10) . ?
C1_9 C2_9 1.524(14) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.499(13) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.511(11) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
O1_10 C1_10 1.427(17) . ?
O1_10 C4_10 1.441(19) . ?
C1_10 C2_10 1.484(18) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.532(18) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.515(19) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
O1_11 C4_11 1.437(12) . ?
O1_11 C1_11 1.453(13) . ?
C1_11 C2_11 1.507(10) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 C3_11 1.499(11) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.514(13) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
O1_12 C4_12 1.434(17) . ?
O1_12 C1_12 1.441(18) . ?
C1_12 C2_12 1.460(16) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.519(16) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.520(18) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
O1_13 C1_13 1.432(4) . ?
O1_13 C4_13 1.445(4) . ?
C1_13 C2_13 1.521(5) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 C3_13 1.527(5) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.515(5) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 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
B1 Se01 Li2Y 59.71(16) . . ?
B1 Se01 Li2W 119.15(16) . . ?
Li2Y Se01 Li2W 122.04(19) . . ?
C00Q C1 H1A 109.5 . . ?
C00Q C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C00Q C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B2 Se02 Li2X 60.25(16) . . ?
B2 Se02 Li30 119.99(18) . . ?
Li2X Se02 Li30 119.33(19) . . ?
C00O C2 C00L 121.3(3) . . ?
C00O C2 C00X 118.4(3) . . ?
C00L C2 C00X 120.3(3) . . ?
C00M C3 H3A 109.5 . . ?
C00M C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C00M C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C02E O007 C021 107.9(3) . . ?
C02E O007 Li2W 125.8(3) . . ?
C021 O007 Li2W 122.0(3) . . ?
C00U N008 C00F 124.2(2) . . ?
C00U N008 C00G 115.9(2) . . ?
C00F N008 C00G 108.4(2) . . ?
C00U N008 Li2Y 110.7(2) . . ?
C00F N008 Li2Y 72.5(2) . . ?
C00G N008 Li2Y 118.4(2) . . ?
C00W N00A C00I 116.7(2) . . ?
C00W N00A C00H 123.5(2) . . ?
C00I N00A C00H 108.0(2) . . ?
C00W N00A Li2X 108.8(2) . . ?
C00I N00A Li2X 119.5(2) . . ?
C00H N00A Li2X 73.9(2) . . ?
B1 C00F N008 125.7(3) . . ?
B1 C00F C01I 126.0(3) . . ?
N008 C00F C01I 107.9(2) . . ?
B1 C00F Li2Y 74.1(2) . . ?
N008 C00F Li2Y 66.1(2) . . ?
C01I C00F Li2Y 130.6(3) . . ?
N008 C00G C00T 110.3(2) . . ?
N008 C00G C01D 102.8(2) . . ?
C00T C00G C01D 110.8(3) . . ?
N008 C00G C00Y 114.4(2) . . ?
C00T C00G C00Y 108.0(2) . . ?
C01D C00G C00Y 110.5(2) . . ?
B2 C00H N00A 125.2(3) . . ?
B2 C00H C019 126.7(3) . . ?
N00A C00H C019 107.8(2) . . ?
B2 C00H Li2X 74.1(2) . . ?
N00A C00H Li2X 64.8(2) . . ?
C019 C00H Li2X 131.5(3) . . ?
N00A C00I C01G 114.5(3) . . ?
N00A C00I C00Z 110.0(2) . . ?
C01G C00I C00Z 108.3(3) . . ?
N00A C00I C01C 102.9(2) . . ?
C01G C00I C01C 109.7(2) . . ?
C00Z C00I C01C 111.4(3) . . ?
C01P C00J C00N 122.0(3) . . ?
C01P C00J H00J 119.0 . . ?
C00N C00J H00J 119.0 . . ?
C01A C00K H00A 109.5 . . ?
C01A C00K H00B 109.5 . . ?
H00A C00K H00B 109.5 . . ?
C01A C00K H00C 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C2 C00L C00Q 116.1(3) . . ?
C2 C00L B1 122.2(3) . . ?
C00Q C00L B1 121.6(3) . . ?
C011 C00M C00S 121.0(3) . . ?
C011 C00M C3 118.9(3) . . ?
C00S C00M C3 120.0(3) . . ?
C00J C00N C00U 119.4(3) . . ?
C00J C00N C013 117.0(3) . . ?
C00U C00N C013 123.6(3) . . ?
C00P C00O C2 121.9(3) . . ?
C00P C00O H00O 119.0 . . ?
C2 C00O H00O 119.0 . . ?
C00R C00P C00O 117.2(3) . . ?
C00R C00P C010 121.0(3) . . ?
C00O C00P C010 121.9(3) . . ?
C00R C00Q C00L 121.6(3) . . ?
C00R C00Q C1 118.7(3) . . ?
C00L C00Q C1 119.6(3) . . ?
C00P C00R C00Q 122.0(3) . . ?
C00P C00R H00R 119.0 . . ?
C00Q C00R H00R 119.0 . . ?
C015 C00S C00M 116.2(3) . . ?
C015 C00S B2 121.0(3) . . ?
C00M C00S B2 122.6(3) . . ?
C00G C00T H00D 109.5 . . ?
C00G C00T H00E 109.5 . . ?
H00D C00T H00E 109.5 . . ?
C00G C00T H00F 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00V C00U C00N 118.1(3) . . ?
C00V C00U N008 117.9(2) . . ?
C00N C00U N008 124.0(3) . . ?
C01F C00V C00U 119.9(3) . . ?
C01F C00V C01A 116.2(3) . . ?
C00U C00V C01A 123.8(3) . . ?
C014 C00W C01J 118.2(3) . . ?
C014 C00W N00A 124.0(3) . . ?
C01J C00W N00A 117.8(3) . . ?
C2 C00X H00G 109.5 . . ?
C2 C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C2 C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
C00G C00Y H00K 109.5 . . ?
C00G C00Y H00L 109.5 . . ?
H00K C00Y H00L 109.5 . . ?
C00G C00Y H00M 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
C00I C00Z H00N 109.5 . . ?
C00I C00Z H00P 109.5 . . ?
H00N C00Z H00P 109.5 . . ?
C00I C00Z H00Q 109.5 . . ?
H00N C00Z H00Q 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
C00P C010 H01A 109.5 . . ?
C00P C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00P C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C01R C011 C00M 122.4(3) . . ?
C01R C011 H011 118.8 . . ?
C00M C011 H011 118.8 . . ?
C015 C012 H01D 109.5 . . ?
C015 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C015 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00N C013 C01H 111.7(3) . . ?
C00N C013 C026 111.8(3) . . ?
C01H C013 C026 109.0(3) . . ?
C00N C013 H013 108.1 . . ?
C01H C013 H013 108.1 . . ?
C026 C013 H013 108.1 . . ?
C01E C014 C00W 119.7(3) . . ?
C01E C014 C01L 116.9(3) . . ?
C00W C014 C01L 123.4(3) . . ?
C016 C015 C00S 121.2(3) . . ?
C016 C015 C012 117.8(3) . . ?
C00S C015 C012 121.0(3) . . ?
C01R C016 C015 122.2(3) . . ?
C01R C016 H016 118.9 . . ?
C015 C016 H016 118.9 . . ?
C019 C017 H01G 109.5 . . ?
C019 C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C019 C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C01C C019 C01N 111.5(3) . . ?
C01C C019 C017 109.1(3) . . ?
C01N C019 C017 104.6(3) . . ?
C01C C019 C00H 103.3(2) . . ?
C01N C019 C00H 113.7(2) . . ?
C017 C019 C00H 114.7(3) . . ?
C00V C01A C01B 110.6(3) . . ?
C00V C01A C00K 113.0(3) . . ?
C01B C01A C00K 109.3(3) . . ?
C00V C01A H01J 107.9 . . ?
C01B C01A H01J 107.9 . . ?
C00K C01A H01J 107.9 . . ?
C01A C01B H01K 109.5 . . ?
C01A C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C01A C01B H01M 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C019 C01C C00I 107.1(2) . . ?
C019 C01C H01N 110.3 . . ?
C00I C01C H01N 110.3 . . ?
C019 C01C H01O 110.3 . . ?
C00I C01C H01O 110.3 . . ?
H01N C01C H01O 108.6 . . ?
C00G C01D C01I 107.9(2) . . ?
C00G C01D H01P 110.1 . . ?
C01I C01D H01P 110.1 . . ?
C00G C01D H01Q 110.1 . . ?
C01I C01D H01Q 110.1 . . ?
H01P C01D H01Q 108.4 . . ?
C01Y C01E C014 121.8(3) . . ?
C01Y C01E H01R 119.1 . . ?
C014 C01E H01R 119.1 . . ?
C01P C01F C00V 121.9(3) . . ?
C01P C01F H01S 119.0 . . ?
C00V C01F H01S 119.0 . . ?
C00I C01G H01T 109.5 . . ?
C00I C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C00I C01G H01V 109.5 . . ?
H01T C01G H01V 109.5 . . ?
H01U C01G H01V 109.5 . . ?
C013 C01H H01W 109.5 . . ?
C013 C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C013 C01H H01Y 109.5 . . ?
H01W C01H H01Y 109.5 . . ?
H01X C01H H01Y 109.5 . . ?
C01D C01I C01Q 111.1(3) . . ?
C01D C01I C01V 109.2(3) . . ?
C01Q C01I C01V 105.2(3) . . ?
C01D C01I C00F 103.2(2) . . ?
C01Q C01I C00F 113.5(3) . . ?
C01V C01I C00F 114.6(3) . . ?
C01S C01J C00W 119.5(3) . . ?
C01S C01J C01M 116.2(3) . . ?
C00W C01J C01M 124.3(3) . . ?
C014 C01L C01U 112.0(3) . . ?
C014 C01L C023 112.3(3) . . ?
C01U C01L C023 109.3(3) . . ?
C014 C01L H01Z 107.7 . . ?
C01U C01L H01Z 107.7 . . ?
C023 C01L H01Z 107.7 . . ?
C01J C01M C022 111.3(3) . . ?
C01J C01M C01Z 112.9(3) . . ?
C022 C01M C01Z 109.4(3) . . ?
C01J C01M H010 107.7 . . ?
C022 C01M H010 107.7 . . ?
C01Z C01M H010 107.7 . . ?
C019 C01N H012 109.5 . . ?
C019 C01N H014 109.5 . . ?
H012 C01N H014 109.5 . . ?
C019 C01N H015 109.5 . . ?
H012 C01N H015 109.5 . . ?
H014 C01N H015 109.5 . . ?
C01F C01P C00J 118.7(3) . . ?
C01F C01P H017 120.7 . . ?
C00J C01P H017 120.7 . . ?
C01I C01Q H018 109.5 . . ?
C01I C01Q H019 109.5 . . ?
H018 C01Q H019 109.5 . . ?
C01I C01Q H020 109.5 . . ?
H018 C01Q H020 109.5 . . ?
H019 C01Q H020 109.5 . . ?
C011 C01R C016 116.9(3) . . ?
C011 C01R C01W 121.8(3) . . ?
C016 C01R C01W 121.3(3) . . ?
C01Y C01S C01J 121.7(3) . . ?
C01Y C01S H021 119.1 . . ?
C01J C01S H021 119.1 . . ?
C01L C01U H022 109.5 . . ?
C01L C01U H023 109.5 . . ?
H022 C01U H023 109.5 . . ?
C01L C01U H024 109.5 . . ?
H022 C01U H024 109.5 . . ?
H023 C01U H024 109.5 . . ?
C01I C01V H025 109.5 . . ?
C01I C01V H026 109.5 . . ?
H025 C01V H026 109.5 . . ?
C01I C01V H027 109.5 . . ?
H025 C01V H027 109.5 . . ?
H026 C01V H027 109.5 . . ?
C01R C01W H028 109.5 . . ?
C01R C01W H029 109.5 . . ?
H028 C01W H029 109.5 . . ?
C01R C01W H02A 109.5 . . ?
H028 C01W H02A 109.5 . . ?
H029 C01W H02A 109.5 . . ?
C01S C01Y C01E 119.1(3) . . ?
C01S C01Y H02B 120.4 . . ?
C01E C01Y H02B 120.4 . . ?
C01M C01Z H02C 109.5 . . ?
C01M C01Z H02D 109.5 . . ?
H02C C01Z H02D 109.5 . . ?
C01M C01Z H02E 109.5 . . ?
H02C C01Z H02E 109.5 . . ?
H02D C01Z H02E 109.5 . . ?
C00F B1 C00L 124.6(3) . . ?
C00F B1 Se01 121.6(2) . . ?
C00L B1 Se01 113.7(2) . . ?
C00F B1 Li2Y 67.3(2) . . ?
C00L B1 Li2Y 137.2(3) . . ?
Se01 B1 Li2Y 69.22(18) . . ?
O007 C021 C029 107.3(3) . . ?
O007 C021 H02F 110.3 . . ?
C029 C021 H02F 110.3 . . ?
O007 C021 H02G 110.3 . . ?
C029 C021 H02G 110.3 . . ?
H02F C021 H02G 108.5 . . ?
C01M C022 H02H 109.5 . . ?
C01M C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01M C022 H02J 109.5 . . ?
H02H C022 H02J 109.5 . . ?
H02I C022 H02J 109.5 . . ?
C01L C023 H02K 109.5 . . ?
C01L C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01L C023 H02M 109.5 . . ?
H02K C023 H02M 109.5 . . ?
H02L C023 H02M 109.5 . . ?
C013 C026 H02N 109.5 . . ?
C013 C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?
C013 C026 H02P 109.5 . . ?
H02N C026 H02P 109.5 . . ?
H02O C026 H02P 109.5 . . ?
C02K C029 C021 103.0(3) . . ?
C02K C029 H02Q 111.2 . . ?
C021 C029 H02Q 111.2 . . ?
C02K C029 H02R 111.2 . . ?
C021 C029 H02R 111.2 . . ?
H02Q C029 H02R 109.1 . . ?
O007 C02E C02K 106.0(3) . . ?
O007 C02E H02S 110.5 . . ?
C02K C02E H02S 110.5 . . ?
O007 C02E H02T 110.5 . . ?
C02K C02E H02T 110.5 . . ?
H02S C02E H02T 108.7 . . ?
C029 C02K C02E 102.7(3) . . ?
C029 C02K H02U 111.2 . . ?
C02E C02K H02U 111.2 . . ?
C029 C02K H02V 111.2 . . ?
C02E C02K H02V 111.2 . . ?
H02U C02K H02V 109.1 . . ?
O1_5 Li2W O1_3 101.5(16) . . ?
O1_4 Li2W O1_6 110.1(5) . . ?
O1_5 Li2W O007 108.9(16) . . ?
O1_4 Li2W O007 98.6(7) . . ?
O1_3 Li2W O007 103.0(8) . . ?
O1_6 Li2W O007 99.4(3) . . ?
O1_5 Li2W Se01 106.2(15) . . ?
O1_4 Li2W Se01 106.9(6) . . ?
O1_3 Li2W Se01 107.2(6) . . ?
O1_6 Li2W Se01 113.3(3) . . ?
O007 Li2W Se01 127.1(3) . . ?
O1_13 Li2X N00A 138.7(3) . . ?
O1_13 Li2X C00H 149.4(3) . . ?
N00A Li2X C00H 41.25(14) . . ?
O1_13 Li2X B2 141.4(3) . . ?
N00A Li2X B2 74.4(2) . . ?
C00H Li2X B2 38.05(14) . . ?
O1_13 Li2X Se02 120.4(3) . . ?
N00A Li2X Se02 98.1(2) . . ?
C00H Li2X Se02 81.85(19) . . ?
B2 Li2X Se02 50.40(15) . . ?
O1_1 Li2Y N008 140.5(6) . . ?
O1_2 Li2Y N008 137.4(10) . . ?
O1_1 Li2Y C00F 148.1(6) . . ?
O1_2 Li2Y C00F 143.4(9) . . ?
N008 Li2Y C00F 41.33(14) . . ?
O1_1 Li2Y B1 138.7(8) . . ?
O1_2 Li2Y B1 138.0(13) . . ?
N008 Li2Y B1 74.8(2) . . ?
C00F Li2Y B1 38.56(15) . . ?
O1_1 Li2Y Se01 118.5(5) . . ?
O1_2 Li2Y Se01 122.6(9) . . ?
N008 Li2Y Se01 98.9(2) . . ?
C00F Li2Y Se01 83.1(2) . . ?
B1 Li2Y Se01 51.07(15) . . ?
C00H B2 C00S 123.7(3) . . ?
C00H B2 Se02 121.6(2) . . ?
C00S B2 Se02 114.5(2) . . ?
C00H B2 Li2X 67.9(2) . . ?
C00S B2 Li2X 134.3(3) . . ?
Se02 B2 Li2X 69.36(18) . . ?
O1_9 Li30 O1_7 103.1(5) . . ?
O1_8 Li30 O1_12 81.1(18) . . ?
O1_8 Li30 O1_10 120.0(15) . . ?
O1_12 Li30 O1_10 92.6(14) . . ?
O1_9 Li30 O1_11 101.0(9) . . ?
O1_7 Li30 O1_11 106.0(6) . . ?
O1_8 Li30 Se02 113.2(11) . . ?
O1_9 Li30 Se02 113.8(5) . . ?
O1_7 Li30 Se02 106.8(3) . . ?
O1_12 Li30 Se02 127.5(13) . . ?
O1_10 Li30 Se02 117.0(9) . . ?
O1_11 Li30 Se02 124.1(8) . . ?
C4_1 O1_1 C1_1 104.7(8) . . ?
C4_1 O1_1 Li2Y 117.5(11) . . ?
C1_1 O1_1 Li2Y 135.2(9) . . ?
O1_1 C1_1 C2_1 102.3(10) . . ?
O1_1 C1_1 H1A_1 111.3 . . ?
C2_1 C1_1 H1A_1 111.3 . . ?
O1_1 C1_1 H1B_1 111.3 . . ?
C2_1 C1_1 H1B_1 111.3 . . ?
H1A_1 C1_1 H1B_1 109.2 . . ?
C3_1 C2_1 C1_1 103.6(9) . . ?
C3_1 C2_1 H2A_1 111.0 . . ?
C1_1 C2_1 H2A_1 111.0 . . ?
C3_1 C2_1 H2B_1 111.0 . . ?
C1_1 C2_1 H2B_1 111.0 . . ?
H2A_1 C2_1 H2B_1 109.0 . . ?
C4_1 C3_1 C2_1 104.3(8) . . ?
C4_1 C3_1 H3A_1 110.9 . . ?
C2_1 C3_1 H3A_1 110.9 . . ?
C4_1 C3_1 H3B_1 110.9 . . ?
C2_1 C3_1 H3B_1 110.9 . . ?
H3A_1 C3_1 H3B_1 108.9 . . ?
O1_1 C4_1 C3_1 106.2(9) . . ?
O1_1 C4_1 H4A_1 110.5 . . ?
C3_1 C4_1 H4A_1 110.5 . . ?
O1_1 C4_1 H4B_1 110.5 . . ?
C3_1 C4_1 H4B_1 110.5 . . ?
H4A_1 C4_1 H4B_1 108.7 . . ?
C4_2 O1_2 C1_2 107.8(15) . . ?
C4_2 O1_2 Li2Y 118.9(17) . . ?
C1_2 O1_2 Li2Y 128(2) . . ?
O1_2 C1_2 C2_2 108.2(14) . . ?
O1_2 C1_2 H1A_2 110.1 . . ?
C2_2 C1_2 H1A_2 110.1 . . ?
O1_2 C1_2 H1B_2 110.1 . . ?
C2_2 C1_2 H1B_2 110.1 . . ?
H1A_2 C1_2 H1B_2 108.4 . . ?
C1_2 C2_2 C3_2 103.5(16) . . ?
C1_2 C2_2 H2A_2 111.1 . . ?
C3_2 C2_2 H2A_2 111.1 . . ?
C1_2 C2_2 H2B_2 111.1 . . ?
C3_2 C2_2 H2B_2 111.1 . . ?
H2A_2 C2_2 H2B_2 109.0 . . ?
C4_2 C3_2 C2_2 102.3(17) . . ?
C4_2 C3_2 H3A_2 111.3 . . ?
C2_2 C3_2 H3A_2 111.3 . . ?
C4_2 C3_2 H3B_2 111.3 . . ?
C2_2 C3_2 H3B_2 111.3 . . ?
H3A_2 C3_2 H3B_2 109.2 . . ?
O1_2 C4_2 C3_2 103.8(19) . . ?
O1_2 C4_2 H4A_2 111.0 . . ?
C3_2 C4_2 H4A_2 111.0 . . ?
O1_2 C4_2 H4B_2 111.0 . . ?
C3_2 C4_2 H4B_2 111.0 . . ?
H4A_2 C4_2 H4B_2 109.0 . . ?
C1_3 O1_3 C4_3 102.6(14) . . ?
C1_3 O1_3 Li2W 126.6(11) . . ?
C4_3 O1_3 Li2W 129.9(17) . . ?
O1_3 C1_3 C2_3 106.8(12) . . ?
O1_3 C1_3 H1A_3 110.4 . . ?
C2_3 C1_3 H1A_3 110.4 . . ?
O1_3 C1_3 H1B_3 110.4 . . ?
C2_3 C1_3 H1B_3 110.4 . . ?
H1A_3 C1_3 H1B_3 108.6 . . ?
C1_3 C2_3 C3_3 105.5(11) . . ?
C1_3 C2_3 H2A_3 110.6 . . ?
C3_3 C2_3 H2A_3 110.6 . . ?
C1_3 C2_3 H2B_3 110.6 . . ?
C3_3 C2_3 H2B_3 110.6 . . ?
H2A_3 C2_3 H2B_3 108.8 . . ?
C2_3 C3_3 C4_3 103.0(12) . . ?
C2_3 C3_3 H3A_3 111.2 . . ?
C4_3 C3_3 H3A_3 111.2 . . ?
C2_3 C3_3 H3B_3 111.2 . . ?
C4_3 C3_3 H3B_3 111.2 . . ?
H3A_3 C3_3 H3B_3 109.1 . . ?
O1_3 C4_3 C3_3 106.5(13) . . ?
O1_3 C4_3 H4A_3 110.4 . . ?
C3_3 C4_3 H4A_3 110.4 . . ?
O1_3 C4_3 H4B_3 110.4 . . ?
C3_3 C4_3 H4B_3 110.4 . . ?
H4A_3 C4_3 H4B_3 108.6 . . ?
C1_4 O1_4 C4_4 112.2(12) . . ?
C1_4 O1_4 Li2W 123.8(9) . . ?
C4_4 O1_4 Li2W 124.0(11) . . ?
O1_4 C1_4 C2_4 104.6(9) . . ?
O1_4 C1_4 H1A_4 110.8 . . ?
C2_4 C1_4 H1A_4 110.8 . . ?
O1_4 C1_4 H1B_4 110.8 . . ?
C2_4 C1_4 H1B_4 110.8 . . ?
H1A_4 C1_4 H1B_4 108.9 . . ?
C3_4 C2_4 C1_4 105.7(9) . . ?
C3_4 C2_4 H2A_4 110.6 . . ?
C1_4 C2_4 H2A_4 110.6 . . ?
C3_4 C2_4 H2B_4 110.6 . . ?
C1_4 C2_4 H2B_4 110.6 . . ?
H2A_4 C2_4 H2B_4 108.7 . . ?
C4_4 C3_4 C2_4 103.7(10) . . ?
C4_4 C3_4 H3A_4 111.0 . . ?
C2_4 C3_4 H3A_4 111.0 . . ?
C4_4 C3_4 H3B_4 111.0 . . ?
C2_4 C3_4 H3B_4 111.0 . . ?
H3A_4 C3_4 H3B_4 109.0 . . ?
O1_4 C4_4 C3_4 103.3(12) . . ?
O1_4 C4_4 H4A_4 111.1 . . ?
C3_4 C4_4 H4A_4 111.1 . . ?
O1_4 C4_4 H4B_4 111.1 . . ?
C3_4 C4_4 H4B_4 111.1 . . ?
H4A_4 C4_4 H4B_4 109.1 . . ?
C4_5 O1_5 C1_5 109(2) . . ?
C4_5 O1_5 Li2W 120(3) . . ?
C1_5 O1_5 Li2W 130(3) . . ?
O1_5 C1_5 C2_5 107.3(19) . . ?
O1_5 C1_5 H1A_5 110.3 . . ?
C2_5 C1_5 H1A_5 110.3 . . ?
O1_5 C1_5 H1B_5 110.3 . . ?
C2_5 C1_5 H1B_5 110.3 . . ?
H1A_5 C1_5 H1B_5 108.5 . . ?
C3_5 C2_5 C1_5 105(2) . . ?
C3_5 C2_5 H2A_5 110.8 . . ?
C1_5 C2_5 H2A_5 110.8 . . ?
C3_5 C2_5 H2B_5 110.8 . . ?
C1_5 C2_5 H2B_5 110.8 . . ?
H2A_5 C2_5 H2B_5 108.9 . . ?
C2_5 C3_5 C4_5 104(2) . . ?
C2_5 C3_5 H3A_5 111.0 . . ?
C4_5 C3_5 H3A_5 111.0 . . ?
C2_5 C3_5 H3B_5 111.0 . . ?
C4_5 C3_5 H3B_5 111.0 . . ?
H3A_5 C3_5 H3B_5 109.0 . . ?
O1_5 C4_5 C3_5 107(2) . . ?
O1_5 C4_5 H4A_5 110.4 . . ?
C3_5 C4_5 H4A_5 110.4 . . ?
O1_5 C4_5 H4B_5 110.4 . . ?
C3_5 C4_5 H4B_5 110.4 . . ?
H4A_5 C4_5 H4B_5 108.6 . . ?
C4_6 O1_6 C1_6 108.5(4) . . ?
C4_6 O1_6 Li2W 124.5(4) . . ?
C1_6 O1_6 Li2W 110.5(3) . . ?
O1_6 C1_6 C2_6 104.1(4) . . ?
O1_6 C1_6 H1A_6 110.9 . . ?
C2_6 C1_6 H1A_6 110.9 . . ?
O1_6 C1_6 H1B_6 110.9 . . ?
C2_6 C1_6 H1B_6 110.9 . . ?
H1A_6 C1_6 H1B_6 109.0 . . ?
C3_6 C2_6 C1_6 104.1(5) . . ?
C3_6 C2_6 H2A_6 110.9 . . ?
C1_6 C2_6 H2A_6 110.9 . . ?
C3_6 C2_6 H2B_6 110.9 . . ?
C1_6 C2_6 H2B_6 110.9 . . ?
H2A_6 C2_6 H2B_6 109.0 . . ?
C4_6 C3_6 C2_6 104.1(5) . . ?
C4_6 C3_6 H3A_6 110.9 . . ?
C2_6 C3_6 H3A_6 110.9 . . ?
C4_6 C3_6 H3B_6 110.9 . . ?
C2_6 C3_6 H3B_6 110.9 . . ?
H3A_6 C3_6 H3B_6 109.0 . . ?
O1_6 C4_6 C3_6 109.0(5) . . ?
O1_6 C4_6 H4A_6 109.9 . . ?
C3_6 C4_6 H4A_6 109.9 . . ?
O1_6 C4_6 H4B_6 109.9 . . ?
C3_6 C4_6 H4B_6 109.9 . . ?
H4A_6 C4_6 H4B_6 108.3 . . ?
C4_7 O1_7 C1_7 107.4(3) . . ?
C4_7 O1_7 Li30 125.7(3) . . ?
C1_7 O1_7 Li30 126.1(3) . . ?
O1_7 C1_7 C2_7 106.5(4) . . ?
O1_7 C1_7 H1A_7 110.4 . . ?
C2_7 C1_7 H1A_7 110.4 . . ?
O1_7 C1_7 H1B_7 110.4 . . ?
C2_7 C1_7 H1B_7 110.4 . . ?
H1A_7 C1_7 H1B_7 108.6 . . ?
C3_7 C2_7 C1_7 103.6(4) . . ?
C3_7 C2_7 H2A_7 111.0 . . ?
C1_7 C2_7 H2A_7 111.0 . . ?
C3_7 C2_7 H2B_7 111.0 . . ?
C1_7 C2_7 H2B_7 111.0 . . ?
H2A_7 C2_7 H2B_7 109.0 . . ?
C2_7 C3_7 C4_7 100.6(4) . . ?
C2_7 C3_7 H3A_7 111.7 . . ?
C4_7 C3_7 H3A_7 111.7 . . ?
C2_7 C3_7 H3B_7 111.7 . . ?
C4_7 C3_7 H3B_7 111.7 . . ?
H3A_7 C3_7 H3B_7 109.4 . . ?
O1_7 C4_7 C3_7 103.3(3) . . ?
O1_7 C4_7 H4A_7 111.1 . . ?
C3_7 C4_7 H4A_7 111.1 . . ?
O1_7 C4_7 H4B_7 111.1 . . ?
C3_7 C4_7 H4B_7 111.1 . . ?
H4A_7 C4_7 H4B_7 109.1 . . ?
C1_8 O1_8 C4_8 108(2) . . ?
C1_8 O1_8 Li30 119(3) . . ?
C4_8 O1_8 Li30 131(3) . . ?
O1_8 C1_8 C2_8 107(2) . . ?
O1_8 C1_8 H1A_8 110.3 . . ?
C2_8 C1_8 H1A_8 110.3 . . ?
O1_8 C1_8 H1B_8 110.3 . . ?
C2_8 C1_8 H1B_8 110.3 . . ?
H1A_8 C1_8 H1B_8 108.6 . . ?
C1_8 C2_8 C3_8 106.6(19) . . ?
C1_8 C2_8 H2A_8 110.4 . . ?
C3_8 C2_8 H2A_8 110.4 . . ?
C1_8 C2_8 H2B_8 110.4 . . ?
C3_8 C2_8 H2B_8 110.4 . . ?
H2A_8 C2_8 H2B_8 108.6 . . ?
C4_8 C3_8 C2_8 104(2) . . ?
C4_8 C3_8 H3A_8 111.0 . . ?
C2_8 C3_8 H3A_8 111.0 . . ?
C4_8 C3_8 H3B_8 111.0 . . ?
C2_8 C3_8 H3B_8 111.0 . . ?
H3A_8 C3_8 H3B_8 109.0 . . ?
O1_8 C4_8 C3_8 106(2) . . ?
O1_8 C4_8 H4A_8 110.5 . . ?
C3_8 C4_8 H4A_8 110.5 . . ?
O1_8 C4_8 H4B_8 110.5 . . ?
C3_8 C4_8 H4B_8 110.5 . . ?
H4A_8 C4_8 H4B_8 108.7 . . ?
C4_9 O1_9 C1_9 109.2(8) . . ?
C4_9 O1_9 Li30 131.2(9) . . ?
C1_9 O1_9 Li30 116.6(9) . . ?
O1_9 C1_9 C2_9 105.7(9) . . ?
O1_9 C1_9 H1A_9 110.6 . . ?
C2_9 C1_9 H1A_9 110.6 . . ?
O1_9 C1_9 H1B_9 110.6 . . ?
C2_9 C1_9 H1B_9 110.6 . . ?
H1A_9 C1_9 H1B_9 108.7 . . ?
C3_9 C2_9 C1_9 101.8(11) . . ?
C3_9 C2_9 H2A_9 111.4 . . ?
C1_9 C2_9 H2A_9 111.4 . . ?
C3_9 C2_9 H2B_9 111.4 . . ?
C1_9 C2_9 H2B_9 111.4 . . ?
H2A_9 C2_9 H2B_9 109.3 . . ?
C2_9 C3_9 C4_9 102.0(9) . . ?
C2_9 C3_9 H3A_9 111.4 . . ?
C4_9 C3_9 H3A_9 111.4 . . ?
C2_9 C3_9 H3B_9 111.4 . . ?
C4_9 C3_9 H3B_9 111.4 . . ?
H3A_9 C3_9 H3B_9 109.2 . . ?
O1_9 C4_9 C3_9 105.5(8) . . ?
O1_9 C4_9 H4A_9 110.6 . . ?
C3_9 C4_9 H4A_9 110.6 . . ?
O1_9 C4_9 H4B_9 110.6 . . ?
C3_9 C4_9 H4B_9 110.6 . . ?
H4A_9 C4_9 H4B_9 108.8 . . ?
C1_10 O1_10 C4_10 108.1(16) . . ?
C1_10 O1_10 Li30 129.7(17) . . ?
C4_10 O1_10 Li30 117(2) . . ?
O1_10 C1_10 C2_10 107.2(15) . . ?
O1_10 C1_10 H1A_10 110.3 . . ?
C2_10 C1_10 H1A_10 110.3 . . ?
O1_10 C1_10 H1B_10 110.3 . . ?
C2_10 C1_10 H1B_10 110.3 . . ?
H1A_10 C1_10 H1B_10 108.5 . . ?
C1_10 C2_10 C3_10 103.8(15) . . ?
C1_10 C2_10 H2A_10 111.0 . . ?
C3_10 C2_10 H2A_10 111.0 . . ?
C1_10 C2_10 H2B_10 111.0 . . ?
C3_10 C2_10 H2B_10 111.0 . . ?
H2A_10 C2_10 H2B_10 109.0 . . ?
C4_10 C3_10 C2_10 105.6(15) . . ?
C4_10 C3_10 H3A_10 110.6 . . ?
C2_10 C3_10 H3A_10 110.6 . . ?
C4_10 C3_10 H3B_10 110.6 . . ?
C2_10 C3_10 H3B_10 110.6 . . ?
H3A_10 C3_10 H3B_10 108.8 . . ?
O1_10 C4_10 C3_10 106.7(16) . . ?
O1_10 C4_10 H4A_10 110.4 . . ?
C3_10 C4_10 H4A_10 110.4 . . ?
O1_10 C4_10 H4B_10 110.4 . . ?
C3_10 C4_10 H4B_10 110.4 . . ?
H4A_10 C4_10 H4B_10 108.6 . . ?
C4_11 O1_11 C1_11 107.4(12) . . ?
C4_11 O1_11 Li30 116.2(11) . . ?
C1_11 O1_11 Li30 128.2(13) . . ?
O1_11 C1_11 C2_11 107.6(9) . . ?
O1_11 C1_11 H1A_11 110.2 . . ?
C2_11 C1_11 H1A_11 110.2 . . ?
O1_11 C1_11 H1B_11 110.2 . . ?
C2_11 C1_11 H1B_11 110.2 . . ?
H1A_11 C1_11 H1B_11 108.5 . . ?
C3_11 C2_11 C1_11 105.2(7) . . ?
C3_11 C2_11 H2A_11 110.7 . . ?
C1_11 C2_11 H2A_11 110.7 . . ?
C3_11 C2_11 H2B_11 110.7 . . ?
C1_11 C2_11 H2B_11 110.7 . . ?
H2A_11 C2_11 H2B_11 108.8 . . ?
C2_11 C3_11 C4_11 102.7(11) . . ?
C2_11 C3_11 H3A_11 111.2 . . ?
C4_11 C3_11 H3A_11 111.2 . . ?
C2_11 C3_11 H3B_11 111.2 . . ?
C4_11 C3_11 H3B_11 111.2 . . ?
H3A_11 C3_11 H3B_11 109.1 . . ?
O1_11 C4_11 C3_11 105.9(10) . . ?
O1_11 C4_11 H4A_11 110.6 . . ?
C3_11 C4_11 H4A_11 110.6 . . ?
O1_11 C4_11 H4B_11 110.6 . . ?
C3_11 C4_11 H4B_11 110.6 . . ?
H4A_11 C4_11 H4B_11 108.7 . . ?
C4_12 O1_12 C1_12 107.8(16) . . ?
C4_12 O1_12 Li30 115.2(18) . . ?
C1_12 O1_12 Li30 137(2) . . ?
O1_12 C1_12 C2_12 110.3(15) . . ?
O1_12 C1_12 H1A_12 109.6 . . ?
C2_12 C1_12 H1A_12 109.6 . . ?
O1_12 C1_12 H1B_12 109.6 . . ?
C2_12 C1_12 H1B_12 109.6 . . ?
H1A_12 C1_12 H1B_12 108.1 . . ?
C1_12 C2_12 C3_12 103.6(12) . . ?
C1_12 C2_12 H2A_12 111.0 . . ?
C3_12 C2_12 H2A_12 111.0 . . ?
C1_12 C2_12 H2B_12 111.0 . . ?
C3_12 C2_12 H2B_12 111.0 . . ?
H2A_12 C2_12 H2B_12 109.0 . . ?
C2_12 C3_12 C4_12 103.6(16) . . ?
C2_12 C3_12 H3A_12 111.0 . . ?
C4_12 C3_12 H3A_12 111.0 . . ?
C2_12 C3_12 H3B_12 111.0 . . ?
C4_12 C3_12 H3B_12 111.0 . . ?
H3A_12 C3_12 H3B_12 109.0 . . ?
O1_12 C4_12 C3_12 106.1(16) . . ?
O1_12 C4_12 H4A_12 110.5 . . ?
C3_12 C4_12 H4A_12 110.5 . . ?
O1_12 C4_12 H4B_12 110.5 . . ?
C3_12 C4_12 H4B_12 110.5 . . ?
H4A_12 C4_12 H4B_12 108.7 . . ?
C1_13 O1_13 C4_13 107.3(3) . . ?
C1_13 O1_13 Li2X 134.2(3) . . ?
C4_13 O1_13 Li2X 118.4(3) . . ?
O1_13 C1_13 C2_13 107.5(3) . . ?
O1_13 C1_13 H1A_13 110.2 . . ?
C2_13 C1_13 H1A_13 110.2 . . ?
O1_13 C1_13 H1B_13 110.2 . . ?
C2_13 C1_13 H1B_13 110.2 . . ?
H1A_13 C1_13 H1B_13 108.5 . . ?
C1_13 C2_13 C3_13 103.8(3) . . ?
C1_13 C2_13 H2A_13 111.0 . . ?
C3_13 C2_13 H2A_13 111.0 . . ?
C1_13 C2_13 H2B_13 111.0 . . ?
C3_13 C2_13 H2B_13 111.0 . . ?
H2A_13 C2_13 H2B_13 109.0 . . ?
C4_13 C3_13 C2_13 102.1(3) . . ?
C4_13 C3_13 H3A_13 111.4 . . ?
C2_13 C3_13 H3A_13 111.4 . . ?
C4_13 C3_13 H3B_13 111.4 . . ?
C2_13 C3_13 H3B_13 111.4 . . ?
H3A_13 C3_13 H3B_13 109.2 . . ?
O1_13 C4_13 C3_13 103.5(3) . . ?
O1_13 C4_13 H4A_13 111.1 . . ?
C3_13 C4_13 H4A_13 111.1 . . ?
O1_13 C4_13 H4B_13 111.1 . . ?
C3_13 C4_13 H4B_13 111.1 . . ?
H4A_13 C4_13 H4B_13 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00U N008 C00F B1 56.9(4) . . . . ?
C00G N008 C00F B1 -161.6(3) . . . . ?
Li2Y N008 C00F B1 -46.6(3) . . . . ?
C00U N008 C00F C01I -129.2(3) . . . . ?
C00G N008 C00F C01I 12.3(3) . . . . ?
Li2Y N008 C00F C01I 127.3(3) . . . . ?
C00U N008 C00F Li2Y 103.6(3) . . . . ?
C00G N008 C00F Li2Y -114.9(3) . . . . ?
C00U N008 C00G C00T -123.6(3) . . . . ?
C00F N008 C00G C00T 91.4(3) . . . . ?
Li2Y N008 C00G C00T 11.7(4) . . . . ?
C00U N008 C00G C01D 118.3(3) . . . . ?
C00F N008 C00G C01D -26.8(3) . . . . ?
Li2Y N008 C00G C01D -106.5(3) . . . . ?
C00U N008 C00G C00Y -1.5(3) . . . . ?
C00F N008 C00G C00Y -146.6(2) . . . . ?
Li2Y N008 C00G C00Y 133.7(3) . . . . ?
C00W N00A C00H B2 -56.8(4) . . . . ?
C00I N00A C00H B2 161.9(3) . . . . ?
Li2X N00A C00H B2 45.4(3) . . . . ?
C00W N00A C00H C019 129.6(3) . . . . ?
C00I N00A C00H C019 -11.8(3) . . . . ?
Li2X N00A C00H C019 -128.2(3) . . . . ?
C00W N00A C00H Li2X -102.2(3) . . . . ?
C00I N00A C00H Li2X 116.4(3) . . . . ?
C00W N00A C00I C01G 2.4(4) . . . . ?
C00H N00A C00I C01G 146.8(2) . . . . ?
Li2X N00A C00I C01G -131.9(3) . . . . ?
C00W N00A C00I C00Z 124.6(3) . . . . ?
C00H N00A C00I C00Z -91.0(3) . . . . ?
Li2X N00A C00I C00Z -9.7(4) . . . . ?
C00W N00A C00I C01C -116.7(3) . . . . ?
C00H N00A C00I C01C 27.7(3) . . . . ?
Li2X N00A C00I C01C 109.1(3) . . . . ?
C00O C2 C00L C00Q -2.4(5) . . . . ?
C00X C2 C00L C00Q 175.2(3) . . . . ?
C00O C2 C00L B1 -177.8(3) . . . . ?
C00X C2 C00L B1 -0.2(5) . . . . ?
C01P C00J C00N C00U 0.4(5) . . . . ?
C01P C00J C00N C013 179.6(3) . . . . ?
C00L C2 C00O C00P 0.9(5) . . . . ?
C00X C2 C00O C00P -176.7(3) . . . . ?
C2 C00O C00P C00R 0.9(5) . . . . ?
C2 C00O C00P C010 -178.8(3) . . . . ?
C2 C00L C00Q C00R 2.2(5) . . . . ?
B1 C00L C00Q C00R 177.6(3) . . . . ?
C2 C00L C00Q C1 -174.1(3) . . . . ?
B1 C00L C00Q C1 1.2(5) . . . . ?
C00O C00P C00R C00Q -1.1(5) . . . . ?
C010 C00P C00R C00Q 178.6(3) . . . . ?
C00L C00Q C00R C00P -0.5(5) . . . . ?
C1 C00Q C00R C00P 175.9(3) . . . . ?
C011 C00M C00S C015 -2.3(5) . . . . ?
C3 C00M C00S C015 175.6(3) . . . . ?
C011 C00M C00S B2 -178.3(3) . . . . ?
C3 C00M C00S B2 -0.4(5) . . . . ?
C00J C00N C00U C00V -1.1(4) . . . . ?
C013 C00N C00U C00V 179.8(3) . . . . ?
C00J C00N C00U N008 175.3(3) . . . . ?
C013 C00N C00U N008 -3.8(5) . . . . ?
C00F N008 C00U C00V -136.6(3) . . . . ?
C00G N008 C00U C00V 84.4(3) . . . . ?
Li2Y N008 C00U C00V -54.2(3) . . . . ?
C00F N008 C00U C00N 47.0(4) . . . . ?
C00G N008 C00U C00N -92.0(3) . . . . ?
Li2Y N008 C00U C00N 129.4(3) . . . . ?
C00N C00U C00V C01F 1.0(4) . . . . ?
N008 C00U C00V C01F -175.6(3) . . . . ?
C00N C00U C00V C01A -176.9(3) . . . . ?
N008 C00U C00V C01A 6.5(4) . . . . ?
C00I N00A C00W C014 92.0(3) . . . . ?
C00H N00A C00W C014 -46.3(4) . . . . ?
Li2X N00A C00W C014 -129.1(3) . . . . ?
C00I N00A C00W C01J -85.9(3) . . . . ?
C00H N00A C00W C01J 135.8(3) . . . . ?
Li2X N00A C00W C01J 53.0(3) . . . . ?
C00S C00M C011 C01R 0.3(5) . . . . ?
C3 C00M C011 C01R -177.7(3) . . . . ?
C00J C00N C013 C01H 48.1(4) . . . . ?
C00U C00N C013 C01H -132.7(3) . . . . ?
C00J C00N C013 C026 -74.3(4) . . . . ?
C00U C00N C013 C026 104.9(3) . . . . ?
C01J C00W C014 C01E -2.2(5) . . . . ?
N00A C00W C014 C01E 179.9(3) . . . . ?
C01J C00W C014 C01L 176.0(3) . . . . ?
N00A C00W C014 C01L -1.9(5) . . . . ?
C00M C00S C015 C016 2.8(5) . . . . ?
B2 C00S C015 C016 178.8(3) . . . . ?
C00M C00S C015 C012 -175.4(3) . . . . ?
B2 C00S C015 C012 0.6(5) . . . . ?
C00S C015 C016 C01R -1.3(5) . . . . ?
C012 C015 C016 C01R 177.0(3) . . . . ?
B2 C00H C019 C01C 177.2(3) . . . . ?
N00A C00H C019 C01C -9.3(3) . . . . ?
Li2X C00H C019 C01C -81.0(4) . . . . ?
B2 C00H C019 C01N -61.7(4) . . . . ?
N00A C00H C019 C01N 111.7(3) . . . . ?
Li2X C00H C019 C01N 40.0(4) . . . . ?
B2 C00H C019 C017 58.7(4) . . . . ?
N00A C00H C019 C017 -127.9(3) . . . . ?
Li2X C00H C019 C017 160.4(3) . . . . ?
C01F C00V C01A C01B -63.0(4) . . . . ?
C00U C00V C01A C01B 115.0(3) . . . . ?
C01F C00V C01A C00K 59.9(4) . . . . ?
C00U C00V C01A C00K -122.1(3) . . . . ?
C01N C019 C01C C00I -95.8(3) . . . . ?
C017 C019 C01C C00I 149.2(3) . . . . ?
C00H C019 C01C C00I 26.7(3) . . . . ?
N00A C00I C01C C019 -34.0(3) . . . . ?
C01G C00I C01C C019 -156.4(3) . . . . ?
C00Z C00I C01C C019 83.8(3) . . . . ?
N008 C00G C01D C01I 31.9(3) . . . . ?
C00T C00G C01D C01I -86.0(3) . . . . ?
C00Y C00G C01D C01I 154.4(3) . . . . ?
C00W C014 C01E C01Y 1.5(5) . . . . ?
C01L C014 C01E C01Y -176.8(3) . . . . ?
C00U C00V C01F C01P -0.1(5) . . . . ?
C01A C00V C01F C01P 177.9(3) . . . . ?
C00G C01D C01I C01Q 97.6(3) . . . . ?
C00G C01D C01I C01V -146.8(3) . . . . ?
C00G C01D C01I C00F -24.4(3) . . . . ?
B1 C00F C01I C01D -178.7(3) . . . . ?
N008 C00F C01I C01D 7.4(3) . . . . ?
Li2Y C00F C01I C01D 81.0(4) . . . . ?
B1 C00F C01I C01Q 60.9(4) . . . . ?
N008 C00F C01I C01Q -113.0(3) . . . . ?
Li2Y C00F C01I C01Q -39.4(4) . . . . ?
B1 C00F C01I C01V -60.1(4) . . . . ?
N008 C00F C01I C01V 126.0(3) . . . . ?
Li2Y C00F C01I C01V -160.4(3) . . . . ?
C014 C00W C01J C01S 1.7(5) . . . . ?
N00A C00W C01J C01S 179.7(3) . . . . ?
C014 C00W C01J C01M 179.7(3) . . . . ?
N00A C00W C01J C01M -2.3(5) . . . . ?
C01E C014 C01L C01U -53.7(4) . . . . ?
C00W C014 C01L C01U 128.1(3) . . . . ?
C01E C014 C01L C023 69.8(4) . . . . ?
C00W C014 C01L C023 -108.5(4) . . . . ?
C01S C01J C01M C022 62.8(4) . . . . ?
C00W C01J C01M C022 -115.3(4) . . . . ?
C01S C01J C01M C01Z -60.7(4) . . . . ?
C00W C01J C01M C01Z 121.2(3) . . . . ?
C00V C01F C01P C00J -0.6(5) . . . . ?
C00N C00J C01P C01F 0.5(5) . . . . ?
C00M C011 C01R C016 1.3(5) . . . . ?
C00M C011 C01R C01W -178.5(3) . . . . ?
C015 C016 C01R C011 -0.8(5) . . . . ?
C015 C016 C01R C01W 179.0(3) . . . . ?
C00W C01J C01S C01Y -0.3(5) . . . . ?
C01M C01J C01S C01Y -178.5(3) . . . . ?
C01J C01S C01Y C01E -0.4(5) . . . . ?
C014 C01E C01Y C01S -0.1(6) . . . . ?
N008 C00F B1 C00L 176.4(3) . . . . ?
C01I C00F B1 C00L 3.6(5) . . . . ?
Li2Y C00F B1 C00L 132.7(3) . . . . ?
N008 C00F B1 Se01 -1.1(4) . . . . ?
C01I C00F B1 Se01 -173.9(2) . . . . ?
Li2Y C00F B1 Se01 -44.9(3) . . . . ?
N008 C00F B1 Li2Y 43.7(3) . . . . ?
C01I C00F B1 Li2Y -129.1(3) . . . . ?
C2 C00L B1 C00F -94.5(4) . . . . ?
C00Q C00L B1 C00F 90.4(4) . . . . ?
C2 C00L B1 Se01 83.3(3) . . . . ?
C00Q C00L B1 Se01 -91.8(3) . . . . ?
C2 C00L B1 Li2Y -1.2(6) . . . . ?
C00Q C00L B1 Li2Y -176.3(3) . . . . ?
C02E O007 C021 C029 -1.5(4) . . . . ?
Li2W O007 C021 C029 156.5(3) . . . . ?
O007 C021 C029 C02K 23.0(4) . . . . ?
C021 O007 C02E C02K -20.5(4) . . . . ?
Li2W O007 C02E C02K -177.5(3) . . . . ?
C021 C029 C02K C02E -34.3(4) . . . . ?
O007 C02E C02K C029 34.7(4) . . . . ?
N00A C00H B2 C00S -171.5(3) . . . . ?
C019 C00H B2 C00S 0.9(5) . . . . ?
Li2X C00H B2 C00S -129.4(3) . . . . ?
N00A C00H B2 Se02 3.7(4) . . . . ?
C019 C00H B2 Se02 176.0(2) . . . . ?
Li2X C00H B2 Se02 45.7(3) . . . . ?
N00A C00H B2 Li2X -42.1(3) . . . . ?
C019 C00H B2 Li2X 130.3(3) . . . . ?
C015 C00S B2 C00H 91.0(4) . . . . ?
C00M C00S B2 C00H -93.2(4) . . . . ?
C015 C00S B2 Se02 -84.4(3) . . . . ?
C00M C00S B2 Se02 91.4(3) . . . . ?
C015 C00S B2 Li2X 0.0(5) . . . . ?
C00M C00S B2 Li2X 175.8(3) . . . . ?
C4_1 O1_1 C1_1 C2_1 -44.2(16) . . . . ?
Li2Y O1_1 C1_1 C2_1 116(2) . . . . ?
O1_1 C1_1 C2_1 C3_1 35(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -13(3) . . . . ?
C1_1 O1_1 C4_1 C3_1 36(2) . . . . ?
Li2Y O1_1 C4_1 C3_1 -129(2) . . . . ?
C2_1 C3_1 C4_1 O1_1 -13(3) . . . . ?
C4_2 O1_2 C1_2 C2_2 -15(4) . . . . ?
Li2Y O1_2 C1_2 C2_2 139(3) . . . . ?
O1_2 C1_2 C2_2 C3_2 -9(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 28(5) . . . . ?
C1_2 O1_2 C4_2 C3_2 33(4) . . . . ?
Li2Y O1_2 C4_2 C3_2 -123(4) . . . . ?
C2_2 C3_2 C4_2 O1_2 -38(4) . . . . ?
C4_3 O1_3 C1_3 C2_3 -37(2) . . . . ?
Li2W O1_3 C1_3 C2_3 132.7(19) . . . . ?
O1_3 C1_3 C2_3 C3_3 21.2(17) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.0(17) . . . . ?
C1_3 O1_3 C4_3 C3_3 39(3) . . . . ?
Li2W O1_3 C4_3 C3_3 -129.9(18) . . . . ?
C2_3 C3_3 C4_3 O1_3 -26(2) . . . . ?
C4_4 O1_4 C1_4 C2_4 -8(2) . . . . ?
Li2W O1_4 C1_4 C2_4 169.8(15) . . . . ?
O1_4 C1_4 C2_4 C3_4 -12.7(15) . . . . ?
C1_4 C2_4 C3_4 C4_4 27.9(15) . . . . ?
C1_4 O1_4 C4_4 C3_4 26(2) . . . . ?
Li2W O1_4 C4_4 C3_4 -152.2(13) . . . . ?
C2_4 C3_4 C4_4 O1_4 -32.2(19) . . . . ?
C4_5 O1_5 C1_5 C2_5 1(7) . . . . ?
Li2W O1_5 C1_5 C2_5 171(4) . . . . ?
O1_5 C1_5 C2_5 C3_5 18(6) . . . . ?
C1_5 C2_5 C3_5 C4_5 -28(6) . . . . ?
C1_5 O1_5 C4_5 C3_5 -19(7) . . . . ?
Li2W O1_5 C4_5 C3_5 170(4) . . . . ?
C2_5 C3_5 C4_5 O1_5 29(6) . . . . ?
C4_6 O1_6 C1_6 C2_6 15.9(6) . . . . ?
Li2W O1_6 C1_6 C2_6 155.6(4) . . . . ?
O1_6 C1_6 C2_6 C3_6 -29.2(6) . . . . ?
C1_6 C2_6 C3_6 C4_6 31.6(7) . . . . ?
C1_6 O1_6 C4_6 C3_6 4.0(7) . . . . ?
Li2W O1_6 C4_6 C3_6 -128.7(5) . . . . ?
C2_6 C3_6 C4_6 O1_6 -22.5(7) . . . . ?
C4_7 O1_7 C1_7 C2_7 13.5(6) . . . . ?
Li30 O1_7 C1_7 C2_7 -156.9(5) . . . . ?
O1_7 C1_7 C2_7 C3_7 14.1(6) . . . . ?
C1_7 C2_7 C3_7 C4_7 -34.1(6) . . . . ?
C1_7 O1_7 C4_7 C3_7 -35.6(5) . . . . ?
Li30 O1_7 C4_7 C3_7 134.8(4) . . . . ?
C2_7 C3_7 C4_7 O1_7 43.1(5) . . . . ?
O1_12 Li30 O1_8 C1_8 136(4) . . . . ?
O1_10 Li30 O1_8 C1_8 -136(4) . . . . ?
Se02 Li30 O1_8 C1_8 9(4) . . . . ?
O1_12 Li30 O1_8 C4_8 -66(5) . . . . ?
O1_10 Li30 O1_8 C4_8 22(5) . . . . ?
Se02 Li30 O1_8 C4_8 167(4) . . . . ?
C4_8 O1_8 C1_8 C2_8 -24(7) . . . . ?
Li30 O1_8 C1_8 C2_8 139(6) . . . . ?
O1_8 C1_8 C2_8 C3_8 7(9) . . . . ?
C1_8 C2_8 C3_8 C4_8 11(9) . . . . ?
C1_8 O1_8 C4_8 C3_8 31(6) . . . . ?
Li30 O1_8 C4_8 C3_8 -129(5) . . . . ?
C2_8 C3_8 C4_8 O1_8 -26(7) . . . . ?
C4_9 O1_9 C1_9 C2_9 -7.6(19) . . . . ?
Li30 O1_9 C1_9 C2_9 -170.2(15) . . . . ?
O1_9 C1_9 C2_9 C3_9 29(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 -39(2) . . . . ?
C1_9 O1_9 C4_9 C3_9 -17.3(16) . . . . ?
Li30 O1_9 C4_9 C3_9 141.9(14) . . . . ?
C2_9 C3_9 C4_9 O1_9 35.4(17) . . . . ?
C4_10 O1_10 C1_10 C2_10 -30(3) . . . . ?
Li30 O1_10 C1_10 C2_10 123(3) . . . . ?
O1_10 C1_10 C2_10 C3_10 27(3) . . . . ?
C1_10 C2_10 C3_10 C4_10 -14(4) . . . . ?
C1_10 O1_10 C4_10 C3_10 20(4) . . . . ?
Li30 O1_10 C4_10 C3_10 -137(3) . . . . ?
C2_10 C3_10 C4_10 O1_10 -3(4) . . . . ?
C4_11 O1_11 C1_11 C2_11 10.3(19) . . . . ?
Li30 O1_11 C1_11 C2_11 156.9(15) . . . . ?
O1_11 C1_11 C2_11 C3_11 11.3(15) . . . . ?
C1_11 C2_11 C3_11 C4_11 -27.1(17) . . . . ?
C1_11 O1_11 C4_11 C3_11 -28(2) . . . . ?
Li30 O1_11 C4_11 C3_11 -179.0(19) . . . . ?
C2_11 C3_11 C4_11 O1_11 34(2) . . . . ?
C4_12 O1_12 C1_12 C2_12 0(4) . . . . ?
Li30 O1_12 C1_12 C2_12 178(3) . . . . ?
O1_12 C1_12 C2_12 C3_12 18(3) . . . . ?
C1_12 C2_12 C3_12 C4_12 -27(3) . . . . ?
C1_12 O1_12 C4_12 C3_12 -18(4) . . . . ?
Li30 O1_12 C4_12 C3_12 164(3) . . . . ?
C2_12 C3_12 C4_12 O1_12 28(4) . . . . ?
C4_13 O1_13 C1_13 C2_13 18.7(4) . . . . ?
Li2X O1_13 C1_13 C2_13 -158.5(3) . . . . ?
O1_13 C1_13 C2_13 C3_13 6.5(4) . . . . ?
C1_13 C2_13 C3_13 C4_13 -27.6(4) . . . . ?
C1_13 O1_13 C4_13 C3_13 -36.6(4) . . . . ?
Li2X O1_13 C4_13 C3_13 141.1(3) . . . . ?
C2_13 C3_13 C4_13 O1_13 39.3(3) . . . . ?


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

data_1-Te
_database_code_depnum_ccdc_archive 'CCDC 2392201'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-24
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C58 H84 B2 N2 Te2'
_chemical_formula_sum            'C58 H84 B2 N2 Te2'
_chemical_formula_weight         1086.09
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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                   10.15650(10)
_cell_length_b                   10.34690(10)
_cell_length_c                   14.22450(10)
_cell_angle_alpha                69.7800(10)
_cell_angle_beta                 80.9350(10)
_cell_angle_gamma                81.8990(10)
_cell_volume                     1379.14(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27417
_cell_measurement_theta_min      3.2960
_cell_measurement_theta_max      74.7170

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    8.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at -30 °C from saturated solution in Hex. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -2 0.0265
1 0 2 0.0323
-1 -2 -2 0.0416
-1 0 -1 0.0238
1 0 1 0.0317
-1 1 2 0.0454
1 -1 -2 0.0463
0 1 1 0.0718
-2 -1 0 0.0205
2 1 0 0.0213
-2 0 1 0.0245
0 0 -1 0.0273

_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.725
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.05    --   18.00  60.00 -37.91   52
  2  ω     21.00  54.00   0.50    0.05    --   10.00  61.00 160.92   66
  3  ω     30.00  60.00   0.50    0.05    --   18.00  59.00  88.07   60
  4  ω     34.00  60.00   0.50    0.05    --   22.00  59.00   3.22   52
  5  ω     30.00  60.00   0.50    0.05    --   18.00  57.00  47.18   60
  6  ω     30.00  60.00   0.50    0.05    --   18.00  59.00 -73.81   60
  7  ω     34.00  60.00   0.50    0.05    --   22.00  59.00-105.03   52
  8  ω     34.00  60.00   0.50    0.05    --   22.00  57.00-163.44   52
  9  ω     30.00  60.00   0.50    0.05    --   18.00  59.00-131.77   60
 10  ω     48.00 135.00   0.50    0.05    --   84.34  15.00 -90.00  174
 11  ω     48.00 135.00   0.50    0.05    --   84.34  15.00  30.00  174
 12  ω     48.00 135.00   0.50    0.05    --   84.34  15.00  90.00  174
 13  ω     48.00 135.00   0.50    0.05    --   84.34  15.00 150.00  174
 14  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00   0.00  100
 15  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00  60.00  100
 16  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 -60.00  100
 17  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-120.00  100
 18  ω     31.00  93.00   0.50    0.05    --   76.32-112.00-180.00  124
 19  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00-180.00  100
 20  ω     31.00  93.00   0.50    0.05    --   76.32-112.00-120.00  124
 21  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 -90.00  100
 22  ω     42.00  92.00   0.50    0.05    --   84.34 -95.00 120.00  100
 23  ω   -107.00 -33.00   0.50    0.05    --  -79.50 137.00  39.25  148
 24  ω   -106.00 -33.00   0.50    0.05    --  -79.50 136.00 -44.22  146
 25  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 -90.00  122
 26  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-120.00  122
 27  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-150.00  122
 28  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-180.00  122
 29  ω    -98.00 -22.00   0.50    0.05    --  -69.85 126.00-150.00  152
 30  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 -60.00  122
 31  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  30.00  122
 32  ω    -93.00 -35.00   0.50    0.05    --  -79.50 106.00  49.21  116
 33  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  90.00  122
 34  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 150.00  122
 35  ω    -31.00   1.00   0.50    0.05    --  -18.00 103.00  22.35   64
 36  ω    -96.00 -58.00   0.50    0.05    --  -46.00 -43.00  -0.22   76
 37  ω    -82.00 -47.00   0.50    0.05    --  -34.00 -51.00  86.63   70
 38  ω    -86.00 -51.00   0.50    0.05    --  -38.00 -51.00  51.56   70
 39  ω    -87.00 -52.00   0.50    0.05    --  -38.00 -50.00 -33.38   70
 40  ω    -90.00 -55.00   0.50    0.05    --  -42.00 -51.00 -97.75   70
 41  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -64.00 -37.02   60
 42  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00 -32.33   68
 43  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -60.00-104.90   68
 44  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00-120.89   70
 45  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -58.00-155.75   70
 46  ω   -127.00 -91.00   0.50    0.05    --  -79.50 -56.00 -88.88   72
 47  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -56.00  19.62   70
 48  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00  50.63   70
 49  ω   -124.00 -92.00   0.50    0.05    --  -79.50 -63.00  86.31   64
 50  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00 122.34   70
 51  ω   -125.00 -90.00   0.50    0.05    --  -78.00 -58.00 152.80   70
 52  ω   -122.00 -87.00   0.50    0.05    --  -74.00 -54.00 134.81   70
 53  ω   -114.00 -79.00   0.50    0.05    --  -66.00 -52.00  89.56   70
 54  ω   -110.00 -75.00   0.50    0.05    --  -62.00 -51.00 169.17   70
 55  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00 -44.43   70
 56  ω   -118.00 -83.00   0.50    0.05    --  -70.00 -52.00 -74.48   70
 57  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -50.00-109.37   70
 58  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00-151.40   70
 59  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00 -17.67   70
 60  ω   -129.00 -93.00   0.50    0.05    --  -79.50 -48.00 -79.10   72
 61  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00  -4.62   70
 62  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00  37.55   70
 63  ω   -112.00 -75.00   0.50    0.05    --  -62.00 -46.00  40.42   74
 64  ω   -129.00 -90.00   0.50    0.05    --  -78.00 -40.00  64.41   78
 65  ω   -127.00 -40.00   0.50    0.05    --  -76.37 -15.00 150.00  174
 66  ω   -124.00 -86.00   0.50    0.05    --  -74.00 -43.00 147.25   76
 67  ω   -122.00 -87.00   0.50    0.05    --  -74.00 -51.00 109.22   70
 68  ω   -117.00 -78.00   0.50    0.05    --  -66.00 -40.00  -3.83   78
 69  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00  -4.21   66
 70  ω   -126.00 -92.00   0.50    0.05    --  -79.50-122.00-149.68   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1269478000
_diffrn_orient_matrix_UB_12      -0.0299596000
_diffrn_orient_matrix_UB_13      0.0761990000
_diffrn_orient_matrix_UB_21      -0.0311897000
_diffrn_orient_matrix_UB_22      0.1557923000
_diffrn_orient_matrix_UB_23      -0.0163098000
_diffrn_orient_matrix_UB_31      -0.0819268000
_diffrn_orient_matrix_UB_32      0.0151147000
_diffrn_orient_matrix_UB_33      -0.0862213000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            35752
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         74.844
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5447
_reflns_number_gt                5212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0612P)²+0.6379P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5447
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.921
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.103
_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_
_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
Te01 Te 0.52633(2) 0.60282(2) 0.41067(2) 0.01673(8) Uani 1 1 d . . . . .
B1 B 0.6688(3) 0.4772(3) 0.3374(2) 0.0142(6) Uani 1 1 d . . . . .
N002 N 0.6769(2) 0.6525(2) 0.15467(18) 0.0151(5) Uani 1 1 d . . . . .
C003 C 0.7196(3) 0.5311(3) 0.2268(2) 0.0143(5) Uani 1 1 d . . . . .
C004 C 0.6368(3) 0.2154(3) 0.4123(2) 0.0175(6) Uani 1 1 d . . . . .
C005 C 0.8582(3) 0.5630(3) 0.0671(2) 0.0190(6) Uani 1 1 d . . . . .
H00A H 0.935093 0.614551 0.063087 0.023 Uiso 1 1 calc R U . . .
H00B H 0.878337 0.516170 0.015735 0.023 Uiso 1 1 calc R U . . .
C006 C 0.6736(3) 0.8561(3) 0.2059(2) 0.0156(5) Uani 1 1 d . . . . .
C007 C 0.4623(3) 0.7924(3) 0.1775(2) 0.0163(5) Uani 1 1 d . . . . .
C008 C 0.6742(3) 0.0789(3) 0.4711(2) 0.0210(6) Uani 1 1 d . . . . .
H008 H 0.627473 0.005987 0.470329 0.025 Uiso 1 1 calc R U . . .
C009 C 0.7309(3) 0.6616(3) 0.0488(2) 0.0186(6) Uani 1 1 d . . . . .
C00A C 0.3967(3) 0.9074(3) 0.2006(2) 0.0194(6) Uani 1 1 d . . . . .
H00C H 0.302568 0.925860 0.199566 0.023 Uiso 1 1 calc R U . . .
C00B C 0.6032(3) 0.9699(3) 0.2280(2) 0.0196(6) Uani 1 1 d . . . . .
H00D H 0.649643 1.030527 0.245214 0.023 Uiso 1 1 calc R U . . .
C00C C 0.4661(3) 0.9952(3) 0.2252(2) 0.0223(6) Uani 1 1 d . . . . .
H00E H 0.419297 1.073335 0.240114 0.027 Uiso 1 1 calc R U . . .
C00D C 0.6022(3) 0.7686(3) 0.1798(2) 0.0149(5) Uani 1 1 d . . . . .
C00E C 0.8096(3) 0.2939(3) 0.4726(2) 0.0185(6) Uani 1 1 d . . . . .
C00F C 0.8331(3) 0.4563(3) 0.1730(2) 0.0176(6) Uani 1 1 d . . . . .
C00G C 0.7784(3) 0.0485(3) 0.5303(2) 0.0227(6) Uani 1 1 d . . . . .
C00H C 0.7082(3) 0.3246(3) 0.4086(2) 0.0147(5) Uani 1 1 d . . . . .
C00I C 0.8246(3) 0.8326(3) 0.2127(2) 0.0184(6) Uani 1 1 d . . . . .
H00I H 0.860838 0.751363 0.190533 0.022 Uiso 1 1 calc R U . . .
C00J C 0.3806(3) 0.7017(3) 0.1500(2) 0.0203(6) Uani 1 1 d . . . . .
H00J H 0.442205 0.623226 0.137908 0.024 Uiso 1 1 calc R U . . .
C00K C 0.8429(3) 0.1576(3) 0.5315(2) 0.0229(6) Uani 1 1 d . . . . .
H00K H 0.911929 0.138694 0.573696 0.027 Uiso 1 1 calc R U . . .
C00L C 0.8824(3) 0.4069(3) 0.4794(2) 0.0246(7) Uani 1 1 d . . . . .
H00F H 0.907209 0.470271 0.411425 0.037 Uiso 1 1 calc R U . . .
H00G H 0.963366 0.366046 0.512268 0.037 Uiso 1 1 calc R U . . .
H00H H 0.823886 0.457972 0.518987 0.037 Uiso 1 1 calc R U . . .
C00M C 0.5164(3) 0.2440(3) 0.3559(2) 0.0231(6) Uani 1 1 d . . . . .
H00L H 0.541263 0.295626 0.284645 0.035 Uiso 1 1 calc R U . . .
H00M H 0.445304 0.298642 0.384689 0.035 Uiso 1 1 calc R U . . .
H00N H 0.484254 0.156219 0.361791 0.035 Uiso 1 1 calc R U . . .
C00N C 0.6354(3) 0.6104(4) -0.0016(3) 0.0294(7) Uani 1 1 d . . . . .
H00O H 0.557851 0.678776 -0.017516 0.044 Uiso 1 1 calc R U . . .
H00P H 0.605032 0.522071 0.044394 0.044 Uiso 1 1 calc R U . . .
H00Q H 0.682345 0.597606 -0.063936 0.044 Uiso 1 1 calc R U . . .
C00O C 0.9618(3) 0.4229(4) 0.2242(2) 0.0276(7) Uani 1 1 d . . . . .
H00R H 1.035238 0.390585 0.181730 0.041 Uiso 1 1 calc R U . . .
H00S H 0.947976 0.350511 0.289993 0.041 Uiso 1 1 calc R U . . .
H00T H 0.984384 0.506355 0.233553 0.041 Uiso 1 1 calc R U . . .
C00P C 0.2696(4) 0.6411(4) 0.2332(3) 0.0320(8) Uani 1 1 d . . . . .
H00U H 0.208703 0.716392 0.247082 0.048 Uiso 1 1 calc R U . . .
H00V H 0.309149 0.583820 0.294586 0.048 Uiso 1 1 calc R U . . .
H00W H 0.219685 0.584172 0.211390 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.8548(3) 0.7992(3) 0.3211(3) 0.0265(7) Uani 1 1 d . . . . .
H00X H 0.951503 0.777395 0.323962 0.040 Uiso 1 1 calc R U . . .
H00Y H 0.808061 0.719447 0.365489 0.040 Uiso 1 1 calc R U . . .
H00Z H 0.824279 0.879272 0.343305 0.040 Uiso 1 1 calc R U . . .
C00R C 0.7948(4) 0.3201(3) 0.1679(3) 0.0295(7) Uani 1 1 d . . . . .
H010 H 0.710628 0.337709 0.138100 0.044 Uiso 1 1 calc R U . . .
H011 H 0.783577 0.252720 0.236133 0.044 Uiso 1 1 calc R U . . .
H012 H 0.865784 0.283223 0.126271 0.044 Uiso 1 1 calc R U . . .
C00S C 0.7614(4) 0.8080(3) -0.0173(2) 0.0306(8) Uani 1 1 d . . . . .
H013 H 0.799030 0.807976 -0.085116 0.046 Uiso 1 1 calc R U . . .
H014 H 0.826222 0.839761 0.012192 0.046 Uiso 1 1 calc R U . . .
H015 H 0.678695 0.870107 -0.021387 0.046 Uiso 1 1 calc R U . . .
C00U C 0.3183(4) 0.7839(4) 0.0521(3) 0.0301(8) Uani 1 1 d . . . . .
H016 H 0.388090 0.828833 -0.000219 0.045 Uiso 1 1 calc R U . . .
H017 H 0.249338 0.854375 0.064649 0.045 Uiso 1 1 calc R U . . .
H018 H 0.277729 0.720819 0.029558 0.045 Uiso 1 1 calc R U . . .
C00V C 0.8991(3) 0.9571(3) 0.1445(3) 0.0261(7) Uani 1 1 d . . . . .
H019 H 0.878221 0.981520 0.075129 0.039 Uiso 1 1 calc R U . . .
H01A H 0.995743 0.933443 0.146255 0.039 Uiso 1 1 calc R U . . .
H01B H 0.870842 1.035974 0.168500 0.039 Uiso 1 1 calc R U . . .
C00W C 0.8216(4) -0.0992(3) 0.5918(3) 0.0330(8) Uani 1 1 d . . . . .
H01C H 0.792528 -0.163084 0.563582 0.049 Uiso 1 1 calc R U . . .
H01D H 0.780907 -0.118369 0.661840 0.049 Uiso 1 1 calc R U . . .
H01E H 0.919382 -0.111596 0.589617 0.049 Uiso 1 1 calc R U . . .


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
Te01 B1 2.191(3) . ?
Te01 Te01 2.7250(3) 2_666 ?
B1 C003 1.508(4) . ?
B1 C00H 1.588(4) . ?
N002 C003 1.383(3) . ?
N002 C00D 1.450(3) . ?
N002 C009 1.494(4) . ?
C003 C00F 1.547(4) . ?
C004 C008 1.404(4) . ?
C004 C00H 1.409(4) . ?
C004 C00M 1.506(4) . ?
C005 C009 1.527(4) . ?
C005 C00F 1.537(4) . ?
C005 H00A 0.9900 . ?
C005 H00B 0.9900 . ?
C006 C00B 1.395(4) . ?
C006 C00D 1.409(4) . ?
C006 C00I 1.531(4) . ?
C007 C00A 1.395(4) . ?
C007 C00D 1.411(4) . ?
C007 C00J 1.516(4) . ?
C008 C00G 1.390(4) . ?
C008 H008 0.9500 . ?
C009 C00S 1.527(4) . ?
C009 C00N 1.537(4) . ?
C00A C00C 1.387(4) . ?
C00A H00C 0.9500 . ?
C00B C00C 1.384(4) . ?
C00B H00D 0.9500 . ?
C00C H00E 0.9500 . ?
C00E C00K 1.394(4) . ?
C00E C00H 1.413(4) . ?
C00E C00L 1.505(4) . ?
C00F C00O 1.536(4) . ?
C00F C00R 1.542(4) . ?
C00G C00K 1.389(5) . ?
C00G C00W 1.517(4) . ?
C00I C00Q 1.531(4) . ?
C00I C00V 1.534(4) . ?
C00I H00I 1.0000 . ?
C00J C00P 1.526(5) . ?
C00J C00U 1.540(4) . ?
C00J H00J 1.0000 . ?
C00K H00K 0.9500 . ?
C00L H00F 0.9800 . ?
C00L H00G 0.9800 . ?
C00L H00H 0.9800 . ?
C00M H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00P H00U 0.9800 . ?
C00P H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00Q H00X 0.9800 . ?
C00Q H00Y 0.9800 . ?
C00Q H00Z 0.9800 . ?
C00R H010 0.9800 . ?
C00R H011 0.9800 . ?
C00R H012 0.9800 . ?
C00S H013 0.9800 . ?
C00S H014 0.9800 . ?
C00S H015 0.9800 . ?
C00U H016 0.9800 . ?
C00U H017 0.9800 . ?
C00U H018 0.9800 . ?
C00V H019 0.9800 . ?
C00V H01A 0.9800 . ?
C00V H01B 0.9800 . ?
C00W H01C 0.9800 . ?
C00W H01D 0.9800 . ?
C00W H01E 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
B1 Te01 Te01 96.73(9) . 2_666 ?
C003 B1 C00H 123.3(2) . . ?
C003 B1 Te01 121.9(2) . . ?
C00H B1 Te01 114.8(2) . . ?
C003 N002 C00D 122.9(2) . . ?
C003 N002 C009 114.1(2) . . ?
C00D N002 C009 122.4(2) . . ?
N002 C003 B1 128.3(3) . . ?
N002 C003 C00F 107.1(2) . . ?
B1 C003 C00F 124.7(2) . . ?
C008 C004 C00H 120.5(3) . . ?
C008 C004 C00M 119.0(3) . . ?
C00H C004 C00M 120.5(3) . . ?
C009 C005 C00F 107.1(2) . . ?
C009 C005 H00A 110.3 . . ?
C00F C005 H00A 110.3 . . ?
C009 C005 H00B 110.3 . . ?
C00F C005 H00B 110.3 . . ?
H00A C005 H00B 108.6 . . ?
C00B C006 C00D 118.4(3) . . ?
C00B C006 C00I 117.8(2) . . ?
C00D C006 C00I 123.8(2) . . ?
C00A C007 C00D 117.6(3) . . ?
C00A C007 C00J 118.6(3) . . ?
C00D C007 C00J 123.8(2) . . ?
C00G C008 C004 121.2(3) . . ?
C00G C008 H008 119.4 . . ?
C004 C008 H008 119.4 . . ?
N002 C009 C005 100.5(2) . . ?
N002 C009 C00S 112.6(2) . . ?
C005 C009 C00S 111.8(3) . . ?
N002 C009 C00N 112.1(3) . . ?
C005 C009 C00N 110.9(2) . . ?
C00S C009 C00N 108.7(3) . . ?
C00C C00A C007 121.4(3) . . ?
C00C C00A H00C 119.3 . . ?
C007 C00A H00C 119.3 . . ?
C00C C00B C006 120.6(3) . . ?
C00C C00B H00D 119.7 . . ?
C006 C00B H00D 119.7 . . ?
C00B C00C C00A 120.4(3) . . ?
C00B C00C H00E 119.8 . . ?
C00A C00C H00E 119.8 . . ?
C006 C00D C007 121.6(2) . . ?
C006 C00D N002 118.0(2) . . ?
C007 C00D N002 120.4(2) . . ?
C00K C00E C00H 120.1(3) . . ?
C00K C00E C00L 119.0(3) . . ?
C00H C00E C00L 120.9(3) . . ?
C00O C00F C005 109.2(3) . . ?
C00O C00F C00R 107.7(3) . . ?
C005 C00F C00R 111.3(2) . . ?
C00O C00F C003 112.0(2) . . ?
C005 C00F C003 103.4(2) . . ?
C00R C00F C003 113.1(3) . . ?
C00K C00G C008 118.1(3) . . ?
C00K C00G C00W 120.5(3) . . ?
C008 C00G C00W 121.4(3) . . ?
C004 C00H C00E 117.8(3) . . ?
C004 C00H B1 119.7(2) . . ?
C00E C00H B1 122.4(3) . . ?
C006 C00I C00Q 111.4(3) . . ?
C006 C00I C00V 112.7(2) . . ?
C00Q C00I C00V 108.6(2) . . ?
C006 C00I H00I 108.0 . . ?
C00Q C00I H00I 108.0 . . ?
C00V C00I H00I 108.0 . . ?
C007 C00J C00P 112.9(2) . . ?
C007 C00J C00U 110.4(3) . . ?
C00P C00J C00U 109.1(3) . . ?
C007 C00J H00J 108.1 . . ?
C00P C00J H00J 108.1 . . ?
C00U C00J H00J 108.1 . . ?
C00G C00K C00E 122.0(3) . . ?
C00G C00K H00K 119.0 . . ?
C00E C00K H00K 119.0 . . ?
C00E C00L H00F 109.5 . . ?
C00E C00L H00G 109.5 . . ?
H00F C00L H00G 109.5 . . ?
C00E C00L H00H 109.5 . . ?
H00F C00L H00H 109.5 . . ?
H00G C00L H00H 109.5 . . ?
C004 C00M H00L 109.5 . . ?
C004 C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
C004 C00M H00N 109.5 . . ?
H00L C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C009 C00N H00O 109.5 . . ?
C009 C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C009 C00N H00Q 109.5 . . ?
H00O C00N H00Q 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
C00F C00O H00R 109.5 . . ?
C00F C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00F C00O H00T 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00J C00P H00U 109.5 . . ?
C00J C00P H00V 109.5 . . ?
H00U C00P H00V 109.5 . . ?
C00J C00P H00W 109.5 . . ?
H00U C00P H00W 109.5 . . ?
H00V C00P H00W 109.5 . . ?
C00I C00Q H00X 109.5 . . ?
C00I C00Q H00Y 109.5 . . ?
H00X C00Q H00Y 109.5 . . ?
C00I C00Q H00Z 109.5 . . ?
H00X C00Q H00Z 109.5 . . ?
H00Y C00Q H00Z 109.5 . . ?
C00F C00R H010 109.5 . . ?
C00F C00R H011 109.5 . . ?
H010 C00R H011 109.5 . . ?
C00F C00R H012 109.5 . . ?
H010 C00R H012 109.5 . . ?
H011 C00R H012 109.5 . . ?
C009 C00S H013 109.5 . . ?
C009 C00S H014 109.5 . . ?
H013 C00S H014 109.5 . . ?
C009 C00S H015 109.5 . . ?
H013 C00S H015 109.5 . . ?
H014 C00S H015 109.5 . . ?
C00J C00U H016 109.5 . . ?
C00J C00U H017 109.5 . . ?
H016 C00U H017 109.5 . . ?
C00J C00U H018 109.5 . . ?
H016 C00U H018 109.5 . . ?
H017 C00U H018 109.5 . . ?
C00I C00V H019 109.5 . . ?
C00I C00V H01A 109.5 . . ?
H019 C00V H01A 109.5 . . ?
C00I C00V H01B 109.5 . . ?
H019 C00V H01B 109.5 . . ?
H01A C00V H01B 109.5 . . ?
C00G C00W H01C 109.5 . . ?
C00G C00W H01D 109.5 . . ?
H01C C00W H01D 109.5 . . ?
C00G C00W H01E 109.5 . . ?
H01C C00W H01E 109.5 . . ?
H01D C00W H01E 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
C00D N002 C003 B1 19.2(4) . . . . ?
C009 N002 C003 B1 -169.1(3) . . . . ?
C00D N002 C003 C00F -160.8(2) . . . . ?
C009 N002 C003 C00F 10.8(3) . . . . ?
C00H B1 C003 N002 169.0(3) . . . . ?
Te01 B1 C003 N002 -8.2(4) . . . . ?
C00H B1 C003 C00F -11.0(4) . . . . ?
Te01 B1 C003 C00F 171.8(2) . . . . ?
C00H C004 C008 C00G 2.8(5) . . . . ?
C00M C004 C008 C00G -175.2(3) . . . . ?
C003 N002 C009 C005 -24.4(3) . . . . ?
C00D N002 C009 C005 147.3(3) . . . . ?
C003 N002 C009 C00S -143.5(3) . . . . ?
C00D N002 C009 C00S 28.1(4) . . . . ?
C003 N002 C009 C00N 93.5(3) . . . . ?
C00D N002 C009 C00N -94.9(3) . . . . ?
C00F C005 C009 N002 27.8(3) . . . . ?
C00F C005 C009 C00S 147.5(2) . . . . ?
C00F C005 C009 C00N -90.9(3) . . . . ?
C00D C007 C00A C00C -0.1(4) . . . . ?
C00J C007 C00A C00C -179.2(3) . . . . ?
C00D C006 C00B C00C 0.6(4) . . . . ?
C00I C006 C00B C00C -178.8(3) . . . . ?
C006 C00B C00C C00A 0.3(5) . . . . ?
C007 C00A C00C C00B -0.5(5) . . . . ?
C00B C006 C00D C007 -1.2(4) . . . . ?
C00I C006 C00D C007 178.1(3) . . . . ?
C00B C006 C00D N002 178.6(2) . . . . ?
C00I C006 C00D N002 -2.1(4) . . . . ?
C00A C007 C00D C006 1.0(4) . . . . ?
C00J C007 C00D C006 -180.0(3) . . . . ?
C00A C007 C00D N002 -178.8(3) . . . . ?
C00J C007 C00D N002 0.3(4) . . . . ?
C003 N002 C00D C006 78.5(4) . . . . ?
C009 N002 C00D C006 -92.4(3) . . . . ?
C003 N002 C00D C007 -101.7(3) . . . . ?
C009 N002 C00D C007 87.4(3) . . . . ?
C009 C005 C00F C00O -142.1(2) . . . . ?
C009 C005 C00F C00R 99.1(3) . . . . ?
C009 C005 C00F C003 -22.7(3) . . . . ?
N002 C003 C00F C00O 125.2(3) . . . . ?
B1 C003 C00F C00O -54.9(4) . . . . ?
N002 C003 C00F C005 7.7(3) . . . . ?
B1 C003 C00F C005 -172.3(3) . . . . ?
N002 C003 C00F C00R -112.8(3) . . . . ?
B1 C003 C00F C00R 67.1(3) . . . . ?
C004 C008 C00G C00K 1.4(5) . . . . ?
C004 C008 C00G C00W -178.4(3) . . . . ?
C008 C004 C00H C00E -5.7(4) . . . . ?
C00M C004 C00H C00E 172.3(3) . . . . ?
C008 C004 C00H B1 177.0(3) . . . . ?
C00M C004 C00H B1 -5.0(4) . . . . ?
C00K C00E C00H C004 4.6(4) . . . . ?
C00L C00E C00H C004 -174.8(3) . . . . ?
C00K C00E C00H B1 -178.2(3) . . . . ?
C00L C00E C00H B1 2.4(4) . . . . ?
C003 B1 C00H C004 -84.1(4) . . . . ?
Te01 B1 C00H C004 93.3(3) . . . . ?
C003 B1 C00H C00E 98.7(3) . . . . ?
Te01 B1 C00H C00E -83.9(3) . . . . ?
C00B C006 C00I C00Q 65.2(3) . . . . ?
C00D C006 C00I C00Q -114.1(3) . . . . ?
C00B C006 C00I C00V -57.2(3) . . . . ?
C00D C006 C00I C00V 123.5(3) . . . . ?
C00A C007 C00J C00P -58.8(4) . . . . ?
C00D C007 C00J C00P 122.2(3) . . . . ?
C00A C007 C00J C00U 63.6(4) . . . . ?
C00D C007 C00J C00U -115.4(3) . . . . ?
C008 C00G C00K C00E -2.5(5) . . . . ?
C00W C00G C00K C00E 177.2(3) . . . . ?
C00H C00E C00K C00G -0.5(5) . . . . ?
C00L C00E C00K C00G 178.9(3) . . . . ?


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

data_1-TePF6
_database_code_depnum_ccdc_archive 'CCDC 2392206'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_creation_date             2023-08-23
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C58 H84 B2 N2 Te2, C6 H4 F2, 0.966(F6 P)'
_chemical_formula_sum            'C64 H88 B2 F7.79 N2 P0.96 Te2'
_chemical_formula_weight         1340.06
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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                   12.79920(10)
_cell_length_b                   16.27830(10)
_cell_length_c                   17.37610(10)
_cell_angle_alpha                106.6370(10)
_cell_angle_beta                 94.0290(10)
_cell_angle_gamma                96.3900(10)
_cell_volume                     3427.31(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59726
_cell_measurement_theta_min      2.8300
_cell_measurement_theta_max      74.4700

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1369
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0501
-1 0 -1 0.0617
1 -1 2 0.0387
2 -1 -2 0.0745
-2 1 2 0.0642
0 1 -1 0.0230
0 -1 1 0.0116
1 1 0 0.0380
1 2 -1 0.0259

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.10    --   18.00  60.00-145.88   52
  2  ω     25.00  54.00   0.50    0.10    --   14.00  61.00  27.35   58
  3  ω     34.00  60.00   0.50    0.10    --   22.00  59.00  64.81   52
  4  ω     34.00  60.00   0.50    0.10    --   22.00  59.00-111.08   52
  5  ω     34.00  60.00   0.50    0.10    --   22.00  59.00 124.41   52
  6  ω     34.00  60.00   0.50    0.10    --   22.00  59.00 163.05   52
  7  ω    -88.00 -14.00   0.50    0.10    --  -60.16 126.00  90.00  148
  8  ω    -97.00 -22.00   0.50    0.10    --  -69.54 126.00  30.00  150
  9  ω    -43.00  -8.00   0.50    0.10    --  -22.00 117.00  36.52   70
 10  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00 150.00  122
 11  ω    -97.00 -33.00   0.50    0.10    --  -79.50 116.00 -84.21  128
 12  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-120.00  122
 13  ω    -97.00 -33.00   0.50    0.10    --  -79.50 115.00-144.13  128
 14  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-180.00  122
 15  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00 -60.00  122
 16  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  30.00  122
 17  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  90.00  122
 18  ω   -125.00 -94.00   0.50    0.10    --  -79.50-119.00  92.81   62
 19  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00 177.95   68
 20  ω   -126.00 -93.00   0.50    0.10    --  -79.50-120.00  53.31   66
 21  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00-121.31   68
 22  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00   4.92   60
 23  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00  89.89   68
 24  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00 156.65   68
 25  ω   -117.00 -85.00   0.50    0.10    --  -70.00 -58.00 -54.81   64
 26  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00 -16.79   68
 27  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -66.59   70
 28  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00-143.70   68
 29  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -99.11   70
 30  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -41.98   70
 31  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00-163.08   70
 32  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00  30.69   70
 33  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00  60.69   70
 34  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 123.46   70
 35  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 179.83   70
 36  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 136.28   70
 37  ω   -110.00 -75.00   0.50    0.10    --  -62.00 -51.00 138.46   70
 38  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00 107.15   70
 39  ω   -107.00 -72.00   0.50    0.10    --  -58.00 -50.00  84.38   70
 40  ω   -102.00 -67.00   0.50    0.10    --  -54.00 -51.00  56.20   70
 41  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00 167.15   70
 42  ω   -125.00 -90.00   0.50    0.10    --  -78.00 -56.00  14.43   70
 43  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -48.00  29.59   70
 44  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -48.00 -15.91   70
 45  ω   -119.00 -84.00   0.50    0.10    --  -70.00 -48.00 -40.60   70
 46  ω   -107.00 -72.00   0.50    0.10    --  -58.00 -48.00-102.09   70
 47  ω   -122.00 -87.00   0.50    0.10    --  -74.00 -52.00-120.86   70
 48  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00-121.08   70
 49  ω   -120.00 -83.00   0.50    0.10    --  -70.00 -44.00-112.62   74
 50  ω   -111.00 -76.00   0.50    0.10    --  -62.00 -47.00-147.64   70
 51  ω   -129.00 -92.00   0.50    0.10    --  -79.50 -44.00 -88.71   74
 52  ω    -92.00 -55.00   0.50    0.10    --  -42.00 -45.00 -90.11   74
 53  ω    -92.00 -55.00   0.50    0.10    --  -42.00 -45.00 -37.67   74
 54  ω   -130.00 -56.00   0.50    0.10    --  -79.50 -16.00 -82.66  148
 55  ω   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  64.78   78
 56  ω   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  86.31   78
 57  ω   -104.00 -67.00   0.50    0.10    --  -54.00 -44.00 173.91   74
 58  ω     31.00  93.00   0.50    0.10    --   76.32-112.00  60.00  124
 59  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 120.00  100
 60  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00  60.00  100
 61  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  90.00  100
 62  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00   0.00  100
 63  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  30.00  100
 64  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00 120.00  100
 65  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 150.00  100
 66  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  60.00  100
 67  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -60.00  100
 68  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -90.00  100
 69  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-150.00  100
 70  ω     39.00  93.00   0.50    0.10    --   84.34-112.00-180.00  108
 71  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-180.00  100
 72  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-120.00  100
 73  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
 74  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00   0.00  100
 75  ω     48.00 135.00   0.50    0.10    --   84.34  15.00  90.00  174
 76  ω     88.00 132.00   0.50    0.10    --   80.33  28.00-136.91   88
 77  ω     48.00 135.00   0.50    0.10    --   84.34  15.00-180.00  174
 78  ω     48.00 135.00   0.50    0.10    --   84.34  15.00-120.00  174
 79  ω     48.00 135.00   0.50    0.10    --   84.34  15.00 -60.00  174
 80  ω     48.00 135.00   0.50    0.10    --   84.34  15.00 120.00  174
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0160577000
_diffrn_orient_matrix_UB_12      0.0935861000
_diffrn_orient_matrix_UB_13      -0.0046498000
_diffrn_orient_matrix_UB_21      -0.0926561000
_diffrn_orient_matrix_UB_22      -0.0230965000
_diffrn_orient_matrix_UB_23      -0.0673833000
_diffrn_orient_matrix_UB_31      -0.0774265000
_diffrn_orient_matrix_UB_32      0.0254787000
_diffrn_orient_matrix_UB_33      0.0639906000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            102629
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         74.829
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13696
_reflns_number_gt                12611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The displacement parameters of atoms XXX and XXX of the residue YYY were 
 constrained to the same value with EADP keyword. The coordinates of atoms 
 XXX and YYY were constrained to the same value. The atomic displacement 
 parameters of atoms XXXX were restrained using DELU keyword in ShelXL input 
 ('rigid bond' restraint for the bonds in the connectivity list). The atomic 
 displacement parameters of atoms XXX were restraint with RIGU keyword in 
 ShelXL input ('enhanced rigid bond' restraint for all bonds in the 
 connectivity list). The displacement parameters of atoms XXX and XXX of the 
 residue YYY were restrained to the same value with similarity restraint 
 SIMU. The Uii displacement parameters of atoms XXX and YYY were restrained 
 with ISOR keyword to approximate isotropic behavior. The 1--2 and 1--3 
 distances in XXX and YYY residues were restrained to the same values with 
 SAME. The unit cell contains solvent molecules which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0471P)²+3.3003P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13696
_refine_ls_number_parameters     923
_refine_ls_number_restraints     1354
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.075
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.20923(19) 0.54755(16) 0.58996(15) 0.0208(5) Uani 1 1 d . . . . .
N004 N 1.48265(16) 0.54937(13) 0.79641(12) 0.0182(4) Uani 1 1 d . . . . .
N005 N 0.99365(16) 0.91746(13) 0.70585(12) 0.0181(4) Uani 1 1 d . . . . .
C007 C 1.2720(2) 0.94827(17) 0.90733(16) 0.0234(5) Uani 1 1 d . . . . .
C008 C 1.16512(19) 0.53890(17) 0.51187(15) 0.0229(5) Uani 1 1 d . . . . .
H008 H 1.101769 0.500124 0.490683 0.027 Uiso 1 1 calc R U . . .
C009 C 1.18054(19) 0.88592(16) 0.88695(15) 0.0199(5) Uani 1 1 d . . . . .
C00A C 1.34672(19) 0.65533(16) 0.57602(15) 0.0204(5) Uani 1 1 d . . . . .
C00B C 1.30425(19) 0.60396(16) 0.62264(15) 0.0199(5) Uani 1 1 d . . . . .
C00C C 1.30025(19) 0.64530(17) 0.49843(16) 0.0228(5) Uani 1 1 d . . . . .
H00C H 1.330229 0.680363 0.468103 0.027 Uiso 1 1 calc R U . . .
C00D C 1.5558(2) 0.48108(16) 0.79123(16) 0.0229(5) Uani 1 1 d . . . . .
C00E C 0.9240(2) 0.98785(16) 0.70515(16) 0.0231(5) Uani 1 1 d . . . . .
C00F C 1.46430(19) 0.60735(15) 0.87362(14) 0.0183(5) Uani 1 1 d . . . . .
C00G C 1.5307(2) 0.42812(17) 0.70255(16) 0.0252(5) Uani 1 1 d . . . . .
H00A H 1.480557 0.375431 0.697355 0.030 Uiso 1 1 calc R U . . .
H00B H 1.596089 0.410250 0.679579 0.030 Uiso 1 1 calc R U . . .
C00H C 1.03346(19) 0.91942(15) 0.77874(15) 0.0187(5) Uani 1 1 d . . . . .
C00I C 1.2110(2) 0.58525(17) 0.46410(15) 0.0228(5) Uani 1 1 d . . . . .
C00J C 1.4813(2) 0.48535(16) 0.65737(15) 0.0219(5) Uani 1 1 d . . . . .
C00K C 0.9885(2) 1.06285(18) 0.68593(18) 0.0303(6) Uani 1 1 d . . . . .
H00D H 1.006123 1.043752 0.630173 0.046 Uiso 1 1 calc R U . . .
H00E H 1.053711 1.081945 0.722968 0.046 Uiso 1 1 calc R U . . .
H00F H 0.946933 1.111004 0.692318 0.046 Uiso 1 1 calc R U . . .
C00L C 1.43600(19) 0.55141(16) 0.72481(15) 0.0191(5) Uani 1 1 d . . . . .
C00M C 1.2171(2) 0.85961(17) 1.01653(16) 0.0243(5) Uani 1 1 d . . . . .
H00M H 1.198576 0.828729 1.053531 0.029 Uiso 1 1 calc R U . . .
C00N C 0.9839(2) 0.98587(16) 0.84217(15) 0.0223(5) Uani 1 1 d . . . . .
C00O C 1.3807(2) 0.58225(17) 0.91436(15) 0.0226(5) Uani 1 1 d . . . . .
C00P C 1.1531(2) 0.49789(18) 0.63964(17) 0.0269(5) Uani 1 1 d . . . . .
H00G H 1.099245 0.452693 0.604445 0.040 Uiso 1 1 calc R U . . .
H00H H 1.119179 0.537488 0.680959 0.040 Uiso 1 1 calc R U . . .
H00I H 1.204332 0.471197 0.665807 0.040 Uiso 1 1 calc R U . . .
C00Q C 1.6717(2) 0.52147(18) 0.81278(17) 0.0287(6) Uani 1 1 d . . . . .
H00J H 1.716533 0.475588 0.808185 0.043 Uiso 1 1 calc R U . . .
H00K H 1.681787 0.560122 0.868306 0.043 Uiso 1 1 calc R U . . .
H00L H 1.691204 0.554575 0.775653 0.043 Uiso 1 1 calc R U . . .
C00R C 1.3318(2) 0.96597(18) 0.98141(17) 0.0268(6) Uani 1 1 d . . . . .
H00R H 1.392356 1.008731 0.994272 0.032 Uiso 1 1 calc R U . . .
C00S C 1.00652(19) 0.85185(15) 0.63188(14) 0.0183(5) Uani 1 1 d . . . . .
C00T C 1.0903(2) 0.80090(19) 0.51140(16) 0.0273(6) Uani 1 1 d . . . . .
H00T H 1.142949 0.808462 0.477174 0.033 Uiso 1 1 calc R U . . .
C00U C 0.8268(2) 0.95449(19) 0.64317(17) 0.0300(6) Uani 1 1 d . . . . .
H00N H 0.849120 0.928816 0.589725 0.045 Uiso 1 1 calc R U . . .
H00O H 0.787876 1.002643 0.641652 0.045 Uiso 1 1 calc R U . . .
H00P H 0.781004 0.910576 0.658344 0.045 Uiso 1 1 calc R U . . .
C00V C 1.0639(2) 1.06479(17) 0.88967(17) 0.0287(6) Uani 1 1 d . . . . .
H00Q H 1.096849 1.091626 0.851927 0.043 Uiso 1 1 calc R U . . .
H00S H 1.118561 1.046242 0.920813 0.043 Uiso 1 1 calc R U . . .
H00U H 1.027388 1.106845 0.926570 0.043 Uiso 1 1 calc R U . . .
C00W C 1.08714(19) 0.86560(17) 0.58368(15) 0.0224(5) Uani 1 1 d . . . . .
C00X C 1.1550(2) 0.84030(16) 0.94266(15) 0.0216(5) Uani 1 1 d . . . . .
C00Y C 1.5637(2) 0.53496(18) 0.62100(17) 0.0269(6) Uani 1 1 d . . . . .
H00V H 1.601175 0.493758 0.584026 0.040 Uiso 1 1 calc R U . . .
H00W H 1.614447 0.574039 0.664451 0.040 Uiso 1 1 calc R U . . .
H00X H 1.528135 0.568720 0.591321 0.040 Uiso 1 1 calc R U . . .
C00Z C 1.3048(2) 0.49789(18) 0.88203(16) 0.0269(6) Uani 1 1 d . . . . .
H00Z H 1.328128 0.463041 0.830381 0.032 Uiso 1 1 calc R U . . .
C010 C 1.3643(2) 0.63885(18) 0.98840(16) 0.0264(5) Uani 1 1 d . . . . .
H010 H 1.308507 0.623060 1.016908 0.032 Uiso 1 1 calc R U . . .
C011 C 1.4280(2) 0.71760(18) 1.02087(16) 0.0298(6) Uani 1 1 d . . . . .
H011 H 1.415718 0.755328 1.071291 0.036 Uiso 1 1 calc R U . . .
C012 C 0.9336(2) 0.94260(18) 0.90095(17) 0.0275(6) Uani 1 1 d . . . . .
H01A H 0.888028 0.889106 0.870278 0.041 Uiso 1 1 calc R U . . .
H01B H 0.891372 0.982053 0.935032 0.041 Uiso 1 1 calc R U . . .
H01C H 0.989407 0.929018 0.935055 0.041 Uiso 1 1 calc R U . . .
C013 C 1.5308(2) 0.42631(18) 0.84699(17) 0.0297(6) Uani 1 1 d . . . . .
H01D H 1.459096 0.394831 0.830854 0.045 Uiso 1 1 calc R U . . .
H01E H 1.535566 0.463892 0.902734 0.045 Uiso 1 1 calc R U . . .
H01F H 1.581617 0.384891 0.843319 0.045 Uiso 1 1 calc R U . . .
C014 C 0.8961(2) 1.01130(18) 0.79162(16) 0.0261(5) Uani 1 1 d . . . . .
H01G H 0.826611 0.979434 0.794419 0.031 Uiso 1 1 calc R U . . .
H01H H 0.892490 1.074152 0.812248 0.031 Uiso 1 1 calc R U . . .
C015 C 1.0641(2) 0.76739(17) 0.92282(17) 0.0266(5) Uani 1 1 d . . . . .
H01I H 1.008678 0.778468 0.886693 0.040 Uiso 1 1 calc R U . . .
H01J H 1.035374 0.763767 0.972745 0.040 Uiso 1 1 calc R U . . .
H01K H 1.089257 0.712667 0.896165 0.040 Uiso 1 1 calc R U . . .
C016 C 0.9330(2) 0.77559(17) 0.60961(15) 0.0227(5) Uani 1 1 d . . . . .
C017 C 1.1674(2) 0.5704(2) 0.37767(16) 0.0301(6) Uani 1 1 d . . . . .
H01L H 1.208037 0.531280 0.341602 0.045 Uiso 1 1 calc R U . . .
H01M H 1.172678 0.625819 0.365492 0.045 Uiso 1 1 calc R U . . .
H01N H 1.093073 0.544506 0.369696 0.045 Uiso 1 1 calc R U . . .
C018 C 0.8624(2) 0.6847(2) 0.69658(19) 0.0332(6) Uani 1 1 d . . . . .
H01O H 0.868559 0.631936 0.653481 0.050 Uiso 1 1 calc R U . . .
H01P H 0.802509 0.673935 0.726156 0.050 Uiso 1 1 calc R U . . .
H01Q H 0.927613 0.701748 0.733747 0.050 Uiso 1 1 calc R U . . .
C019 C 1.3089(2) 0.99412(19) 0.84796(17) 0.0313(6) Uani 1 1 d . . . . .
H01R H 1.352544 0.958445 0.811544 0.047 Uiso 1 1 calc R U . . .
H01S H 1.350803 1.049907 0.877362 0.047 Uiso 1 1 calc R U . . .
H01T H 1.247491 1.003789 0.816398 0.047 Uiso 1 1 calc R U . . .
C01A C 1.5094(2) 0.74150(17) 0.98027(16) 0.0271(6) Uani 1 1 d . . . . .
H01U H 1.552747 0.795617 1.003470 0.033 Uiso 1 1 calc R U . . .
C01B C 1.3058(2) 0.44469(19) 0.94219(18) 0.0335(6) Uani 1 1 d . . . . .
H01V H 1.258911 0.389821 0.919087 0.050 Uiso 1 1 calc R U . . .
H01W H 1.281142 0.477352 0.992659 0.050 Uiso 1 1 calc R U . . .
H01X H 1.377910 0.432976 0.953188 0.050 Uiso 1 1 calc R U . . .
C01C C 1.4409(2) 0.72429(17) 0.61031(17) 0.0260(5) Uani 1 1 d . . . . .
H01Y H 1.479816 0.733400 0.566201 0.039 Uiso 1 1 calc R U . . .
H01Z H 1.487373 0.705741 0.647476 0.039 Uiso 1 1 calc R U . . .
H012 H 1.416443 0.778482 0.639499 0.039 Uiso 1 1 calc R U . . .
C01D C 0.9413(2) 0.71337(17) 0.53698(16) 0.0264(5) Uani 1 1 d . . . . .
H013 H 0.892923 0.661305 0.520521 0.032 Uiso 1 1 calc R U . . .
C01E C 1.5294(2) 0.68801(16) 0.90598(15) 0.0227(5) Uani 1 1 d . . . . .
C01F C 1.1716(2) 0.94455(18) 0.60584(17) 0.0256(5) Uani 1 1 d . . . . .
H014 H 1.157988 0.985232 0.658211 0.031 Uiso 1 1 calc R U . . .
C01G C 1.3054(2) 0.92273(18) 1.03754(16) 0.0256(5) Uani 1 1 d . . . . .
C01H C 1.0186(2) 0.72623(18) 0.48864(17) 0.0300(6) Uani 1 1 d . . . . .
H015 H 1.022558 0.683188 0.439123 0.036 Uiso 1 1 calc R U . . .
C01I C 1.1910(2) 0.5148(2) 0.86488(18) 0.0341(6) Uani 1 1 d . . . . .
H016 H 1.189183 0.547698 0.825693 0.051 Uiso 1 1 calc R U . . .
H017 H 1.166570 0.548015 0.915189 0.051 Uiso 1 1 calc R U . . .
H018 H 1.144819 0.459451 0.842802 0.051 Uiso 1 1 calc R U . . .
C01J C 0.8446(2) 0.75775(18) 0.65950(16) 0.0255(5) Uani 1 1 d . . . . .
H019 H 0.842488 0.811714 0.704584 0.031 Uiso 1 1 calc R U . . .
C01K C 1.1670(2) 0.9914(2) 0.54056(19) 0.0341(6) Uani 1 1 d . . . . .
H020 H 1.189182 0.955040 0.490687 0.051 Uiso 1 1 calc R U . . .
H021 H 1.214390 1.046426 0.559264 0.051 Uiso 1 1 calc R U . . .
H022 H 1.094471 1.002601 0.530163 0.051 Uiso 1 1 calc R U . . .
C01L C 1.4009(2) 0.42713(17) 0.58823(16) 0.0283(6) Uani 1 1 d . . . . .
H023 H 1.373044 0.461970 0.556031 0.042 Uiso 1 1 calc R U . . .
H024 H 1.342668 0.400595 0.610711 0.042 Uiso 1 1 calc R U . . .
H025 H 1.435660 0.381674 0.553827 0.042 Uiso 1 1 calc R U . . .
C01N C 1.2835(2) 0.9207(2) 0.61528(18) 0.0323(6) Uani 1 1 d . . . . .
H026 H 1.296856 0.879033 0.565011 0.048 Uiso 1 1 calc R U . . .
H027 H 1.289768 0.894961 0.659638 0.048 Uiso 1 1 calc R U . . .
H028 H 1.335289 0.972993 0.627228 0.048 Uiso 1 1 calc R U . . .
C01O C 1.6020(2) 0.80160(19) 0.84108(19) 0.0343(6) Uani 1 1 d . . . . .
H029 H 1.663670 0.820786 0.817124 0.051 Uiso 1 1 calc R U . . .
H02A H 1.591208 0.847615 0.889235 0.051 Uiso 1 1 calc R U . . .
H02B H 1.539164 0.788431 0.801700 0.051 Uiso 1 1 calc R U . . .
C01P C 0.7360(2) 0.7339(2) 0.60835(19) 0.0343(7) Uani 1 1 d . . . . .
H02C H 0.727817 0.775624 0.578172 0.051 Uiso 1 1 calc R U . . .
H02D H 0.679721 0.735127 0.643975 0.051 Uiso 1 1 calc R U . . .
H02E H 0.731388 0.675641 0.570422 0.051 Uiso 1 1 calc R U . . .
C01R C 1.6205(2) 0.71993(17) 0.86489(17) 0.0270(6) Uani 1 1 d . . . . .
H02F H 1.627708 0.672980 0.814635 0.032 Uiso 1 1 calc R U . . .
C01S C 1.3714(2) 0.9433(2) 1.11788(17) 0.0330(6) Uani 1 1 d . . . . .
H02G H 1.443559 0.931079 1.108889 0.049 Uiso 1 1 calc R U . . .
H02H H 1.340412 0.907498 1.149488 0.049 Uiso 1 1 calc R U . . .
H02I H 1.373043 1.004583 1.147419 0.049 Uiso 1 1 calc R U . . .
C01T C 1.7257(2) 0.7396(2) 0.9203(2) 0.0361(7) Uani 1 1 d . . . . .
H02J H 1.784922 0.746111 0.888706 0.054 Uiso 1 1 calc R U . . .
H02K H 1.732830 0.691782 0.943218 0.054 Uiso 1 1 calc R U . . .
H02L H 1.726147 0.793272 0.964060 0.054 Uiso 1 1 calc R U . . .
Te3_1 Te 1.16035(2) 0.75587(2) 0.71069(2) 0.02088(5) Uani 1 1 d . . . . .
B4_1 B 1.1172(2) 0.86431(17) 0.80085(17) 0.0186(5) Uani 1 1 d . . . . .
Te2_1 Te 1.30935(2) 0.71374(2) 0.80638(2) 0.02291(5) Uani 1 1 d . . . . .
B1_1 B 1.3576(2) 0.61057(17) 0.70910(17) 0.0188(5) Uani 1 1 d . . . . .
P1_2 P 0.2208(3) 0.7523(3) 0.2437(3) 0.0495(7) Uani 0.435(3) 1 d D U P A 1
F1_2 F 0.1180(5) 0.7679(4) 0.1961(3) 0.0599(11) Uani 0.435(3) 1 d D U P A 1
F2_2 F 0.2838(6) 0.7296(5) 0.1668(4) 0.0723(12) Uani 0.435(3) 1 d D U P A 1
F3_2 F 0.3247(5) 0.7421(4) 0.2984(5) 0.0758(12) Uani 0.435(3) 1 d D U P A 1
F4_2 F 0.1663(5) 0.7779(4) 0.3242(3) 0.0579(11) Uani 0.435(3) 1 d D U P A 1
F5_2 F 0.2675(7) 0.8509(4) 0.2532(4) 0.0659(12) Uani 0.435(3) 1 d D U P A 1
F6_2 F 0.1729(6) 0.6531(4) 0.2302(4) 0.0690(11) Uani 0.435(3) 1 d D U P A 1
P1_3 P 0.2601(6) 0.7675(5) 0.2611(5) 0.0509(8) Uani 0.306(3) 1 d D U P B 2
F1_3 F 0.1314(6) 0.7472(6) 0.2552(6) 0.0714(13) Uani 0.306(3) 1 d D U P B 2
F2_3 F 0.2544(9) 0.8660(5) 0.2771(6) 0.0626(14) Uani 0.306(3) 1 d D U P B 2
F3_3 F 0.3793(6) 0.7786(6) 0.2564(6) 0.0712(14) Uani 0.306(3) 1 d D U P B 2
F4_3 F 0.2532(7) 0.6663(5) 0.2443(5) 0.0568(12) Uani 0.306(3) 1 d D U P B 2
F5_3 F 0.2601(8) 0.7858(6) 0.3533(5) 0.0719(13) Uani 0.306(3) 1 d D U P B 2
F6_3 F 0.2412(8) 0.7406(7) 0.1604(5) 0.0674(14) Uani 0.306(3) 1 d D U P B 2
P1_4 P 0.2478(9) 0.7607(9) 0.2558(8) 0.0558(10) Uani 0.225(3) 1 d D U P C 3
F1_4 F 0.1819(10) 0.8026(7) 0.2033(6) 0.0625(13) Uani 0.225(3) 1 d D U P C 3
F2_4 F 0.1399(8) 0.6959(8) 0.2582(7) 0.0619(13) Uani 0.225(3) 1 d D U P C 3
F3_4 F 0.3080(10) 0.7052(8) 0.2955(8) 0.0671(14) Uani 0.225(3) 1 d D U P C 3
F4_4 F 0.3495(9) 0.8194(7) 0.2499(7) 0.0704(14) Uani 0.225(3) 1 d D U P C 3
F5_4 F 0.2503(10) 0.6899(7) 0.1650(7) 0.0661(15) Uani 0.225(3) 1 d D U P C 3
F6_4 F 0.2247(10) 0.8267(7) 0.3392(6) 0.0619(14) Uani 0.225(3) 1 d D U P C 3
C1_5 C 0.5448(10) 0.9412(4) 0.5375(5) 0.0599(19) Uani 0.5 1 d D U P D -1
C2_5 C 0.4857(11) 0.8983(4) 0.4642(6) 0.069(2) Uani 0.5 1 d D U P D -1
C3_5 C 0.4389(11) 0.9450(5) 0.4192(6) 0.071(2) Uani 0.5 1 d D U P D -1
H3_5 H 0.397545 0.915960 0.369193 0.085 Uiso 0.5 1 calc R U P D -1
C4_5 C 0.4534(11) 1.0348(5) 0.4483(6) 0.068(2) Uani 0.5 1 d D U P D -1
H4_5 H 0.421701 1.067101 0.417614 0.082 Uiso 0.5 1 calc R U P D -1
C5_5 C 0.5132(10) 1.0781(4) 0.5211(6) 0.061(2) Uani 0.5 1 d D U P D -1
H5_5 H 0.522783 1.139507 0.540088 0.074 Uiso 0.5 1 calc R U P D -1
C6_5 C 0.5591(10) 1.0310(4) 0.5663(6) 0.060(2) Uani 0.5 1 d D U P D -1
H6_5 H 0.599975 1.059968 0.616483 0.072 Uiso 0.5 1 calc R U P D -1
F1_5 F 0.5824(5) 0.9005(4) 0.5787(4) 0.100(2) Uani 0.5 1 d D U P D -1
F2_5 F 0.4669(5) 0.8174(4) 0.4399(4) 0.0991(19) Uani 0.5 1 d D U P D -1
C1_6 C 0.0081(5) 0.6020(2) 0.0474(3) 0.0469(15) Uani 0.5 1 d DG U P E -1
C2_6 C -0.0531(4) 0.5603(3) -0.0256(3) 0.0403(14) Uani 0.5 1 d DG U P E -1
C3_6 C -0.0569(4) 0.4715(3) -0.0598(2) 0.0441(15) Uani 0.5 1 d DG U P E -1
H3_6 H -0.098713 0.443039 -0.109692 0.053 Uiso 0.5 1 calc R U P E -1
C4_6 C 0.0004(5) 0.4245(2) -0.0210(3) 0.0456(16) Uani 0.5 1 d DG U P E -1
H4_6 H -0.002256 0.363783 -0.044320 0.055 Uiso 0.5 1 calc R U P E -1
C5_6 C 0.0615(5) 0.4662(3) 0.0521(3) 0.0468(17) Uani 0.5 1 d DG U P E -1
H5_6 H 0.100696 0.433977 0.078596 0.056 Uiso 0.5 1 calc R U P E -1
C6_6 C 0.0654(4) 0.5549(3) 0.0862(2) 0.0472(16) Uani 0.5 1 d DG U P E -1
H6_6 H 0.107192 0.583427 0.136142 0.057 Uiso 0.5 1 calc R U P E -1
F1_6 F 0.0103(4) 0.6794(3) 0.0764(3) 0.0753(14) Uani 0.5 1 d D U P E -1
F2_6 F -0.1048(3) 0.5995(3) -0.0644(3) 0.0669(13) Uani 0.5 1 d D U P E -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C008 1.395(4) . ?
C1 C00B 1.414(3) . ?
C1 C00P 1.508(4) . ?
N004 C00L 1.353(3) . ?
N004 C00F 1.454(3) . ?
N004 C00D 1.519(3) . ?
N005 C00H 1.322(3) . ?
N005 C00S 1.450(3) . ?
N005 C00E 1.530(3) . ?
C007 C00R 1.388(4) . ?
C007 C009 1.413(4) . ?
C007 C019 1.509(4) . ?
C008 C00I 1.390(4) . ?
C008 H008 0.9500 . ?
C009 C00X 1.413(4) . ?
C009 B4_1 1.576(4) . ?
C00A C00C 1.392(4) . ?
C00A C00B 1.414(4) . ?
C00A C01C 1.511(3) . ?
C00B B1_1 1.575(4) . ?
C00C C00I 1.392(4) . ?
C00C H00C 0.9500 . ?
C00D C013 1.520(4) . ?
C00D C00G 1.526(4) . ?
C00D C00Q 1.529(4) . ?
C00E C014 1.519(4) . ?
C00E C00U 1.526(4) . ?
C00E C00K 1.527(4) . ?
C00F C00O 1.410(4) . ?
C00F C01E 1.415(3) . ?
C00G C00J 1.538(3) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00H C00N 1.535(3) . ?
C00H B4_1 1.567(4) . ?
C00I C017 1.507(3) . ?
C00J C01L 1.535(3) . ?
C00J C00Y 1.537(4) . ?
C00J C00L 1.542(3) . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00L B1_1 1.528(4) . ?
C00M C01G 1.391(4) . ?
C00M C00X 1.396(4) . ?
C00M H00M 0.9500 . ?
C00N C012 1.535(4) . ?
C00N C00V 1.537(4) . ?
C00N C014 1.543(4) . ?
C00O C010 1.397(4) . ?
C00O C00Z 1.526(4) . ?
C00P H00G 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00I 0.9800 . ?
C00Q H00J 0.9800 . ?
C00Q H00K 0.9800 . ?
C00Q H00L 0.9800 . ?
C00R C01G 1.395(4) . ?
C00R H00R 0.9500 . ?
C00S C016 1.411(3) . ?
C00S C00W 1.412(4) . ?
C00T C01H 1.379(4) . ?
C00T C00W 1.396(4) . ?
C00T H00T 0.9500 . ?
C00U H00N 0.9800 . ?
C00U H00O 0.9800 . ?
C00U H00P 0.9800 . ?
C00V H00Q 0.9800 . ?
C00V H00S 0.9800 . ?
C00V H00U 0.9800 . ?
C00W C01F 1.522(4) . ?
C00X C015 1.511(4) . ?
C00Y H00V 0.9800 . ?
C00Y H00W 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Z C01I 1.536(4) . ?
C00Z C01B 1.537(4) . ?
C00Z H00Z 1.0000 . ?
C010 C011 1.384(4) . ?
C010 H010 0.9500 . ?
C011 C01A 1.380(4) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C015 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C016 C01D 1.393(4) . ?
C016 C01J 1.525(4) . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 C01J 1.536(4) . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01A C01E 1.394(4) . ?
C01A H01U 0.9500 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01C H01Y 0.9800 . ?
C01C H01Z 0.9800 . ?
C01C H012 0.9800 . ?
C01D C01H 1.379(4) . ?
C01D H013 0.9500 . ?
C01E C01R 1.527(4) . ?
C01F C01N 1.534(4) . ?
C01F C01K 1.539(4) . ?
C01F H014 1.0000 . ?
C01G C01S 1.509(3) . ?
C01H H015 0.9500 . ?
C01I H016 0.9800 . ?
C01I H017 0.9800 . ?
C01I H018 0.9800 . ?
C01J C01P 1.543(4) . ?
C01J H019 1.0000 . ?
C01K H020 0.9800 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01L H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01N H026 0.9800 . ?
C01N H027 0.9800 . ?
C01N H028 0.9800 . ?
C01O C01R 1.538(4) . ?
C01O H029 0.9800 . ?
C01O H02A 0.9800 . ?
C01O H02B 0.9800 . ?
C01P H02C 0.9800 . ?
C01P H02D 0.9800 . ?
C01P H02E 0.9800 . ?
C01R C01T 1.545(4) . ?
C01R H02F 1.0000 . ?
C01S H02G 0.9800 . ?
C01S H02H 0.9800 . ?
C01S H02I 0.9800 . ?
C01T H02J 0.9800 . ?
C01T H02K 0.9800 . ?
C01T H02L 0.9800 . ?
Te3_1 B4_1 2.152(3) . ?
Te3_1 Te2_1 2.7149(2) . ?
Te2_1 B1_1 2.193(3) . ?
P1_2 F4_2 1.577(6) . ?
P1_2 F2_2 1.584(7) . ?
P1_2 F1_2 1.588(6) . ?
P1_2 F5_2 1.606(8) . ?
P1_2 F6_2 1.607(7) . ?
P1_2 F3_2 1.631(7) . ?
P1_3 F3_3 1.527(9) . ?
P1_3 F5_3 1.543(11) . ?
P1_3 F2_3 1.558(10) . ?
P1_3 F4_3 1.579(10) . ?
P1_3 F1_3 1.634(10) . ?
P1_3 F6_3 1.670(12) . ?
P1_4 F3_4 1.524(12) . ?
P1_4 F1_4 1.544(12) . ?
P1_4 F4_4 1.555(14) . ?
P1_4 F6_4 1.607(15) . ?
P1_4 F2_4 1.653(14) . ?
P1_4 F5_4 1.672(15) . ?
C1_5 F1_5 1.215(6) . ?
C1_5 C2_5 1.385(3) . ?
C1_5 C6_5 1.388(4) . ?
C2_5 F2_5 1.252(6) . ?
C2_5 C3_5 1.387(4) . ?
C3_5 C4_5 1.389(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.385(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.388(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 F1_6 1.212(6) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 F2_6 1.256(6) . ?
C2_6 C3_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.3900 . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.3900 . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 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
C008 C1 C00B 120.2(2) . . ?
C008 C1 C00P 119.2(2) . . ?
C00B C1 C00P 120.6(2) . . ?
C00L N004 C00F 123.1(2) . . ?
C00L N004 C00D 115.3(2) . . ?
C00F N004 C00D 121.56(19) . . ?
C00H N005 C00S 124.6(2) . . ?
C00H N005 C00E 114.2(2) . . ?
C00S N005 C00E 121.05(19) . . ?
C00R C007 C009 120.4(2) . . ?
C00R C007 C019 118.7(2) . . ?
C009 C007 C019 120.8(2) . . ?
C00I C008 C1 122.0(2) . . ?
C00I C008 H008 119.0 . . ?
C1 C008 H008 119.0 . . ?
C007 C009 C00X 118.0(2) . . ?
C007 C009 B4_1 119.1(2) . . ?
C00X C009 B4_1 122.7(2) . . ?
C00C C00A C00B 120.5(2) . . ?
C00C C00A C01C 118.6(2) . . ?
C00B C00A C01C 120.8(2) . . ?
C00A C00B C1 117.5(2) . . ?
C00A C00B B1_1 122.0(2) . . ?
C1 C00B B1_1 120.5(2) . . ?
C00A C00C C00I 121.7(2) . . ?
C00A C00C H00C 119.1 . . ?
C00I C00C H00C 119.1 . . ?
N004 C00D C013 112.3(2) . . ?
N004 C00D C00G 100.75(19) . . ?
C013 C00D C00G 111.5(2) . . ?
N004 C00D C00Q 111.8(2) . . ?
C013 C00D C00Q 107.7(2) . . ?
C00G C00D C00Q 112.8(2) . . ?
C014 C00E C00U 112.7(2) . . ?
C014 C00E C00K 112.9(2) . . ?
C00U C00E C00K 108.9(2) . . ?
C014 C00E N005 100.49(19) . . ?
C00U C00E N005 112.3(2) . . ?
C00K C00E N005 109.4(2) . . ?
C00O C00F C01E 121.3(2) . . ?
C00O C00F N004 119.0(2) . . ?
C01E C00F N004 119.7(2) . . ?
C00D C00G C00J 107.7(2) . . ?
C00D C00G H00A 110.2 . . ?
C00J C00G H00A 110.2 . . ?
C00D C00G H00B 110.2 . . ?
C00J C00G H00B 110.2 . . ?
H00A C00G H00B 108.5 . . ?
N005 C00H C00N 109.1(2) . . ?
N005 C00H B4_1 127.6(2) . . ?
C00N C00H B4_1 123.3(2) . . ?
C008 C00I C00C 117.7(2) . . ?
C008 C00I C017 121.6(2) . . ?
C00C C00I C017 120.7(2) . . ?
C01L C00J C00Y 108.2(2) . . ?
C01L C00J C00G 108.5(2) . . ?
C00Y C00J C00G 112.6(2) . . ?
C01L C00J C00L 116.2(2) . . ?
C00Y C00J C00L 108.4(2) . . ?
C00G C00J C00L 103.0(2) . . ?
C00E C00K H00D 109.5 . . ?
C00E C00K H00E 109.5 . . ?
H00D C00K H00E 109.5 . . ?
C00E C00K H00F 109.5 . . ?
H00D C00K H00F 109.5 . . ?
H00E C00K H00F 109.5 . . ?
N004 C00L B1_1 128.4(2) . . ?
N004 C00L C00J 107.6(2) . . ?
B1_1 C00L C00J 123.8(2) . . ?
C01G C00M C00X 121.9(2) . . ?
C01G C00M H00M 119.0 . . ?
C00X C00M H00M 119.0 . . ?
C00H C00N C012 109.9(2) . . ?
C00H C00N C00V 112.8(2) . . ?
C012 C00N C00V 109.7(2) . . ?
C00H C00N C014 103.3(2) . . ?
C012 C00N C014 109.3(2) . . ?
C00V C00N C014 111.7(2) . . ?
C010 C00O C00F 118.2(2) . . ?
C010 C00O C00Z 117.5(2) . . ?
C00F C00O C00Z 124.3(2) . . ?
C1 C00P H00G 109.5 . . ?
C1 C00P H00H 109.5 . . ?
H00G C00P H00H 109.5 . . ?
C1 C00P H00I 109.5 . . ?
H00G C00P H00I 109.5 . . ?
H00H C00P H00I 109.5 . . ?
C00D C00Q H00J 109.5 . . ?
C00D C00Q H00K 109.5 . . ?
H00J C00Q H00K 109.5 . . ?
C00D C00Q H00L 109.5 . . ?
H00J C00Q H00L 109.5 . . ?
H00K C00Q H00L 109.5 . . ?
C007 C00R C01G 121.9(3) . . ?
C007 C00R H00R 119.1 . . ?
C01G C00R H00R 119.1 . . ?
C016 C00S C00W 122.1(2) . . ?
C016 C00S N005 116.8(2) . . ?
C00W C00S N005 121.0(2) . . ?
C01H C00T C00W 121.4(3) . . ?
C01H C00T H00T 119.3 . . ?
C00W C00T H00T 119.3 . . ?
C00E C00U H00N 109.5 . . ?
C00E C00U H00O 109.5 . . ?
H00N C00U H00O 109.5 . . ?
C00E C00U H00P 109.5 . . ?
H00N C00U H00P 109.5 . . ?
H00O C00U H00P 109.5 . . ?
C00N C00V H00Q 109.5 . . ?
C00N C00V H00S 109.5 . . ?
H00Q C00V H00S 109.5 . . ?
C00N C00V H00U 109.5 . . ?
H00Q C00V H00U 109.5 . . ?
H00S C00V H00U 109.5 . . ?
C00T C00W C00S 117.2(2) . . ?
C00T C00W C01F 118.1(2) . . ?
C00S C00W C01F 124.8(2) . . ?
C00M C00X C009 120.1(2) . . ?
C00M C00X C015 118.4(2) . . ?
C009 C00X C015 121.5(2) . . ?
C00J C00Y H00V 109.5 . . ?
C00J C00Y H00W 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
C00J C00Y H00X 109.5 . . ?
H00V C00Y H00X 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
C00O C00Z C01I 111.5(2) . . ?
C00O C00Z C01B 111.0(2) . . ?
C01I C00Z C01B 108.7(2) . . ?
C00O C00Z H00Z 108.5 . . ?
C01I C00Z H00Z 108.5 . . ?
C01B C00Z H00Z 108.5 . . ?
C011 C010 C00O 121.0(3) . . ?
C011 C010 H010 119.5 . . ?
C00O C010 H010 119.5 . . ?
C01A C011 C010 120.2(3) . . ?
C01A C011 H011 119.9 . . ?
C010 C011 H011 119.9 . . ?
C00N C012 H01A 109.5 . . ?
C00N C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00N C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00D C013 H01D 109.5 . . ?
C00D C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00D C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00E C014 C00N 106.9(2) . . ?
C00E C014 H01G 110.3 . . ?
C00N C014 H01G 110.3 . . ?
C00E C014 H01H 110.3 . . ?
C00N C014 H01H 110.3 . . ?
H01G C014 H01H 108.6 . . ?
C00X C015 H01I 109.5 . . ?
C00X C015 H01J 109.5 . . ?
H01I C015 H01J 109.5 . . ?
C00X C015 H01K 109.5 . . ?
H01I C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C01D C016 C00S 117.7(2) . . ?
C01D C016 C01J 118.2(2) . . ?
C00S C016 C01J 124.1(2) . . ?
C00I C017 H01L 109.5 . . ?
C00I C017 H01M 109.5 . . ?
H01L C017 H01M 109.5 . . ?
C00I C017 H01N 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C01J C018 H01O 109.5 . . ?
C01J C018 H01P 109.5 . . ?
H01O C018 H01P 109.5 . . ?
C01J C018 H01Q 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C007 C019 H01R 109.5 . . ?
C007 C019 H01S 109.5 . . ?
H01R C019 H01S 109.5 . . ?
C007 C019 H01T 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C011 C01A C01E 121.5(3) . . ?
C011 C01A H01U 119.3 . . ?
C01E C01A H01U 119.3 . . ?
C00Z C01B H01V 109.5 . . ?
C00Z C01B H01W 109.5 . . ?
H01V C01B H01W 109.5 . . ?
C00Z C01B H01X 109.5 . . ?
H01V C01B H01X 109.5 . . ?
H01W C01B H01X 109.5 . . ?
C00A C01C H01Y 109.5 . . ?
C00A C01C H01Z 109.5 . . ?
H01Y C01C H01Z 109.5 . . ?
C00A C01C H012 109.5 . . ?
H01Y C01C H012 109.5 . . ?
H01Z C01C H012 109.5 . . ?
C01H C01D C016 121.0(3) . . ?
C01H C01D H013 119.5 . . ?
C016 C01D H013 119.5 . . ?
C01A C01E C00F 117.8(2) . . ?
C01A C01E C01R 118.0(2) . . ?
C00F C01E C01R 124.2(2) . . ?
C00W C01F C01N 112.3(2) . . ?
C00W C01F C01K 110.4(2) . . ?
C01N C01F C01K 108.2(2) . . ?
C00W C01F H014 108.6 . . ?
C01N C01F H014 108.6 . . ?
C01K C01F H014 108.6 . . ?
C00M C01G C00R 117.7(2) . . ?
C00M C01G C01S 121.3(3) . . ?
C00R C01G C01S 120.9(3) . . ?
C01D C01H C00T 120.7(3) . . ?
C01D C01H H015 119.6 . . ?
C00T C01H H015 119.6 . . ?
C00Z C01I H016 109.5 . . ?
C00Z C01I H017 109.5 . . ?
H016 C01I H017 109.5 . . ?
C00Z C01I H018 109.5 . . ?
H016 C01I H018 109.5 . . ?
H017 C01I H018 109.5 . . ?
C016 C01J C018 112.3(2) . . ?
C016 C01J C01P 111.4(2) . . ?
C018 C01J C01P 108.6(2) . . ?
C016 C01J H019 108.1 . . ?
C018 C01J H019 108.1 . . ?
C01P C01J H019 108.1 . . ?
C01F C01K H020 109.5 . . ?
C01F C01K H021 109.5 . . ?
H020 C01K H021 109.5 . . ?
C01F C01K H022 109.5 . . ?
H020 C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C00J C01L H023 109.5 . . ?
C00J C01L H024 109.5 . . ?
H023 C01L H024 109.5 . . ?
C00J C01L H025 109.5 . . ?
H023 C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C01F C01N H026 109.5 . . ?
C01F C01N H027 109.5 . . ?
H026 C01N H027 109.5 . . ?
C01F C01N H028 109.5 . . ?
H026 C01N H028 109.5 . . ?
H027 C01N H028 109.5 . . ?
C01R C01O H029 109.5 . . ?
C01R C01O H02A 109.5 . . ?
H029 C01O H02A 109.5 . . ?
C01R C01O H02B 109.5 . . ?
H029 C01O H02B 109.5 . . ?
H02A C01O H02B 109.5 . . ?
C01J C01P H02C 109.5 . . ?
C01J C01P H02D 109.5 . . ?
H02C C01P H02D 109.5 . . ?
C01J C01P H02E 109.5 . . ?
H02C C01P H02E 109.5 . . ?
H02D C01P H02E 109.5 . . ?
C01E C01R C01O 112.7(2) . . ?
C01E C01R C01T 110.8(2) . . ?
C01O C01R C01T 108.6(2) . . ?
C01E C01R H02F 108.2 . . ?
C01O C01R H02F 108.2 . . ?
C01T C01R H02F 108.2 . . ?
C01G C01S H02G 109.5 . . ?
C01G C01S H02H 109.5 . . ?
H02G C01S H02H 109.5 . . ?
C01G C01S H02I 109.5 . . ?
H02G C01S H02I 109.5 . . ?
H02H C01S H02I 109.5 . . ?
C01R C01T H02J 109.5 . . ?
C01R C01T H02K 109.5 . . ?
H02J C01T H02K 109.5 . . ?
C01R C01T H02L 109.5 . . ?
H02J C01T H02L 109.5 . . ?
H02K C01T H02L 109.5 . . ?
B4_1 Te3_1 Te2_1 97.41(8) . . ?
C00H B4_1 C009 123.9(2) . . ?
C00H B4_1 Te3_1 120.95(18) . . ?
C009 B4_1 Te3_1 115.03(17) . . ?
B1_1 Te2_1 Te3_1 95.25(7) . . ?
C00L B1_1 C00B 123.8(2) . . ?
C00L B1_1 Te2_1 122.51(18) . . ?
C00B B1_1 Te2_1 113.68(17) . . ?
F4_2 P1_2 F2_2 175.7(5) . . ?
F4_2 P1_2 F1_2 89.3(3) . . ?
F2_2 P1_2 F1_2 94.4(4) . . ?
F4_2 P1_2 F5_2 93.0(4) . . ?
F2_2 P1_2 F5_2 84.9(4) . . ?
F1_2 P1_2 F5_2 87.3(4) . . ?
F4_2 P1_2 F6_2 88.8(4) . . ?
F2_2 P1_2 F6_2 93.4(4) . . ?
F1_2 P1_2 F6_2 91.2(4) . . ?
F5_2 P1_2 F6_2 177.6(4) . . ?
F4_2 P1_2 F3_2 87.1(4) . . ?
F2_2 P1_2 F3_2 89.1(5) . . ?
F1_2 P1_2 F3_2 175.7(4) . . ?
F5_2 P1_2 F3_2 90.5(5) . . ?
F6_2 P1_2 F3_2 91.1(4) . . ?
F3_3 P1_3 F5_3 99.1(7) . . ?
F3_3 P1_3 F2_3 92.9(7) . . ?
F5_3 P1_3 F2_3 85.8(6) . . ?
F3_3 P1_3 F4_3 92.9(6) . . ?
F5_3 P1_3 F4_3 93.9(6) . . ?
F2_3 P1_3 F4_3 174.1(7) . . ?
F3_3 P1_3 F1_3 173.1(8) . . ?
F5_3 P1_3 F1_3 86.8(6) . . ?
F2_3 P1_3 F1_3 90.9(6) . . ?
F4_3 P1_3 F1_3 83.2(6) . . ?
F3_3 P1_3 F6_3 89.2(7) . . ?
F5_3 P1_3 F6_3 171.3(7) . . ?
F2_3 P1_3 F6_3 96.5(7) . . ?
F4_3 P1_3 F6_3 82.9(6) . . ?
F1_3 P1_3 F6_3 84.7(6) . . ?
F3_4 P1_4 F1_4 170.2(12) . . ?
F3_4 P1_4 F4_4 93.8(9) . . ?
F1_4 P1_4 F4_4 90.3(10) . . ?
F3_4 P1_4 F6_4 95.2(9) . . ?
F1_4 P1_4 F6_4 93.5(8) . . ?
F4_4 P1_4 F6_4 93.0(9) . . ?
F3_4 P1_4 F2_4 86.5(9) . . ?
F1_4 P1_4 F2_4 89.0(8) . . ?
F4_4 P1_4 F2_4 177.6(12) . . ?
F6_4 P1_4 F2_4 89.3(9) . . ?
F3_4 P1_4 F5_4 90.4(9) . . ?
F1_4 P1_4 F5_4 80.3(8) . . ?
F4_4 P1_4 F5_4 94.2(9) . . ?
F6_4 P1_4 F5_4 170.5(9) . . ?
F2_4 P1_4 F5_4 83.4(8) . . ?
F1_5 C1_5 C2_5 120.2(5) . . ?
F1_5 C1_5 C6_5 119.0(5) . . ?
C2_5 C1_5 C6_5 120.7(4) . . ?
F2_5 C2_5 C1_5 121.3(5) . . ?
F2_5 C2_5 C3_5 118.5(5) . . ?
C1_5 C2_5 C3_5 120.0(4) . . ?
C2_5 C3_5 C4_5 119.0(4) . . ?
C2_5 C3_5 H3_5 120.5 . . ?
C4_5 C3_5 H3_5 120.5 . . ?
C5_5 C4_5 C3_5 121.2(4) . . ?
C5_5 C4_5 H4_5 119.4 . . ?
C3_5 C4_5 H4_5 119.4 . . ?
C4_5 C5_5 C6_5 119.5(4) . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C5_5 C6_5 C1_5 119.5(4) . . ?
C5_5 C6_5 H6_5 120.3 . . ?
C1_5 C6_5 H6_5 120.3 . . ?
F1_6 C1_6 C2_6 119.1(4) . . ?
F1_6 C1_6 C6_6 120.9(4) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
F2_6 C2_6 C1_6 123.0(4) . . ?
F2_6 C2_6 C3_6 117.0(4) . . ?
C1_6 C2_6 C3_6 120.0 . . ?
C4_6 C3_6 C2_6 120.0 . . ?
C4_6 C3_6 H3_6 120.0 . . ?
C2_6 C3_6 H3_6 120.0 . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C1_6 C6_6 H6_6 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00B C1 C008 C00I -0.8(4) . . . . ?
C00P C1 C008 C00I 177.7(2) . . . . ?
C00R C007 C009 C00X -2.5(4) . . . . ?
C019 C007 C009 C00X 174.9(2) . . . . ?
C00R C007 C009 B4_1 -177.3(2) . . . . ?
C019 C007 C009 B4_1 0.2(4) . . . . ?
C00C C00A C00B C1 -4.7(3) . . . . ?
C01C C00A C00B C1 173.1(2) . . . . ?
C00C C00A C00B B1_1 177.2(2) . . . . ?
C01C C00A C00B B1_1 -5.0(4) . . . . ?
C008 C1 C00B C00A 5.0(4) . . . . ?
C00P C1 C00B C00A -173.5(2) . . . . ?
C008 C1 C00B B1_1 -176.9(2) . . . . ?
C00P C1 C00B B1_1 4.6(4) . . . . ?
C00B C00A C00C C00I 0.2(4) . . . . ?
C01C C00A C00C C00I -177.6(2) . . . . ?
C00L N004 C00D C013 -129.0(2) . . . . ?
C00F N004 C00D C013 50.4(3) . . . . ?
C00L N004 C00D C00G -10.2(3) . . . . ?
C00F N004 C00D C00G 169.2(2) . . . . ?
C00L N004 C00D C00Q 109.8(2) . . . . ?
C00F N004 C00D C00Q -70.8(3) . . . . ?
C00H N005 C00E C014 -20.3(3) . . . . ?
C00S N005 C00E C014 155.6(2) . . . . ?
C00H N005 C00E C00U -140.3(2) . . . . ?
C00S N005 C00E C00U 35.6(3) . . . . ?
C00H N005 C00E C00K 98.7(3) . . . . ?
C00S N005 C00E C00K -85.4(3) . . . . ?
C00L N004 C00F C00O 89.5(3) . . . . ?
C00D N004 C00F C00O -89.9(3) . . . . ?
C00L N004 C00F C01E -89.7(3) . . . . ?
C00D N004 C00F C01E 90.9(3) . . . . ?
N004 C00D C00G C00J 20.8(3) . . . . ?
C013 C00D C00G C00J 140.2(2) . . . . ?
C00Q C00D C00G C00J -98.5(3) . . . . ?
C00S N005 C00H C00N -168.0(2) . . . . ?
C00E N005 C00H C00N 7.7(3) . . . . ?
C00S N005 C00H B4_1 11.7(4) . . . . ?
C00E N005 C00H B4_1 -172.6(2) . . . . ?
C1 C008 C00I C00C -3.7(4) . . . . ?
C1 C008 C00I C017 175.3(2) . . . . ?
C00A C00C C00I C008 4.0(4) . . . . ?
C00A C00C C00I C017 -175.0(2) . . . . ?
C00D C00G C00J C01L -147.6(2) . . . . ?
C00D C00G C00J C00Y 92.6(3) . . . . ?
C00D C00G C00J C00L -23.9(3) . . . . ?
C00F N004 C00L B1_1 -0.5(4) . . . . ?
C00D N004 C00L B1_1 178.9(2) . . . . ?
C00F N004 C00L C00J 175.9(2) . . . . ?
C00D N004 C00L C00J -4.6(3) . . . . ?
C01L C00J C00L N004 135.8(2) . . . . ?
C00Y C00J C00L N004 -102.1(2) . . . . ?
C00G C00J C00L N004 17.4(3) . . . . ?
C01L C00J C00L B1_1 -47.5(3) . . . . ?
C00Y C00J C00L B1_1 74.5(3) . . . . ?
C00G C00J C00L B1_1 -165.9(2) . . . . ?
N005 C00H C00N C012 124.7(2) . . . . ?
B4_1 C00H C00N C012 -55.0(3) . . . . ?
N005 C00H C00N C00V -112.6(2) . . . . ?
B4_1 C00H C00N C00V 67.7(3) . . . . ?
N005 C00H C00N C014 8.2(3) . . . . ?
B4_1 C00H C00N C014 -171.5(2) . . . . ?
C01E C00F C00O C010 -0.7(4) . . . . ?
N004 C00F C00O C010 -180.0(2) . . . . ?
C01E C00F C00O C00Z 177.8(2) . . . . ?
N004 C00F C00O C00Z -1.4(4) . . . . ?
C009 C007 C00R C01G 0.9(4) . . . . ?
C019 C007 C00R C01G -176.6(3) . . . . ?
C00H N005 C00S C016 86.1(3) . . . . ?
C00E N005 C00S C016 -89.4(3) . . . . ?
C00H N005 C00S C00W -95.8(3) . . . . ?
C00E N005 C00S C00W 88.7(3) . . . . ?
C01H C00T C00W C00S -0.9(4) . . . . ?
C01H C00T C00W C01F 177.8(2) . . . . ?
C016 C00S C00W C00T 1.2(4) . . . . ?
N005 C00S C00W C00T -176.7(2) . . . . ?
C016 C00S C00W C01F -177.3(2) . . . . ?
N005 C00S C00W C01F 4.7(4) . . . . ?
C01G C00M C00X C009 -0.6(4) . . . . ?
C01G C00M C00X C015 176.7(2) . . . . ?
C007 C009 C00X C00M 2.4(4) . . . . ?
B4_1 C009 C00X C00M 176.9(2) . . . . ?
C007 C009 C00X C015 -174.8(2) . . . . ?
B4_1 C009 C00X C015 -0.3(4) . . . . ?
C010 C00O C00Z C01I 63.2(3) . . . . ?
C00F C00O C00Z C01I -115.4(3) . . . . ?
C010 C00O C00Z C01B -58.2(3) . . . . ?
C00F C00O C00Z C01B 123.2(3) . . . . ?
C00F C00O C010 C011 0.2(4) . . . . ?
C00Z C00O C010 C011 -178.4(2) . . . . ?
C00O C010 C011 C01A 0.0(4) . . . . ?
C00U C00E C014 C00N 143.7(2) . . . . ?
C00K C00E C014 C00N -92.5(3) . . . . ?
N005 C00E C014 C00N 23.9(3) . . . . ?
C00H C00N C014 C00E -20.7(3) . . . . ?
C012 C00N C014 C00E -137.6(2) . . . . ?
C00V C00N C014 C00E 100.9(2) . . . . ?
C00W C00S C016 C01D -0.7(4) . . . . ?
N005 C00S C016 C01D 177.3(2) . . . . ?
C00W C00S C016 C01J -180.0(2) . . . . ?
N005 C00S C016 C01J -1.9(4) . . . . ?
C010 C011 C01A C01E 0.3(4) . . . . ?
C00S C016 C01D C01H -0.2(4) . . . . ?
C01J C016 C01D C01H 179.1(2) . . . . ?
C011 C01A C01E C00F -0.8(4) . . . . ?
C011 C01A C01E C01R 179.5(2) . . . . ?
C00O C00F C01E C01A 1.0(4) . . . . ?
N004 C00F C01E C01A -179.8(2) . . . . ?
C00O C00F C01E C01R -179.3(2) . . . . ?
N004 C00F C01E C01R -0.1(4) . . . . ?
C00T C00W C01F C01N -61.0(3) . . . . ?
C00S C00W C01F C01N 117.6(3) . . . . ?
C00T C00W C01F C01K 59.9(3) . . . . ?
C00S C00W C01F C01K -121.6(3) . . . . ?
C00X C00M C01G C00R -1.1(4) . . . . ?
C00X C00M C01G C01S 179.6(2) . . . . ?
C007 C00R C01G C00M 0.9(4) . . . . ?
C007 C00R C01G C01S -179.8(3) . . . . ?
C016 C01D C01H C00T 0.5(4) . . . . ?
C00W C00T C01H C01D 0.0(4) . . . . ?
C01D C016 C01J C018 69.5(3) . . . . ?
C00S C016 C01J C018 -111.3(3) . . . . ?
C01D C016 C01J C01P -52.6(3) . . . . ?
C00S C016 C01J C01P 126.6(3) . . . . ?
C01A C01E C01R C01O -64.3(3) . . . . ?
C00F C01E C01R C01O 116.0(3) . . . . ?
C01A C01E C01R C01T 57.7(3) . . . . ?
C00F C01E C01R C01T -122.0(3) . . . . ?
N005 C00H B4_1 C009 164.5(2) . . . . ?
C00N C00H B4_1 C009 -15.8(4) . . . . ?
N005 C00H B4_1 Te3_1 -11.7(4) . . . . ?
C00N C00H B4_1 Te3_1 168.00(18) . . . . ?
C007 C009 B4_1 C00H -82.7(3) . . . . ?
C00X C009 B4_1 C00H 102.8(3) . . . . ?
C007 C009 B4_1 Te3_1 93.7(2) . . . . ?
C00X C009 B4_1 Te3_1 -80.8(3) . . . . ?
N004 C00L B1_1 C00B -177.1(2) . . . . ?
C00J C00L B1_1 C00B 7.0(4) . . . . ?
N004 C00L B1_1 Te2_1 3.1(4) . . . . ?
C00J C00L B1_1 Te2_1 -172.77(18) . . . . ?
C00A C00B B1_1 C00L -94.6(3) . . . . ?
C1 C00B B1_1 C00L 87.4(3) . . . . ?
C00A C00B B1_1 Te2_1 85.3(3) . . . . ?
C1 C00B B1_1 Te2_1 -92.7(2) . . . . ?
F1_5 C1_5 C2_5 F2_5 2(2) . . . . ?
C6_5 C1_5 C2_5 F2_5 -175.6(13) . . . . ?
F1_5 C1_5 C2_5 C3_5 177.0(14) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1(2) . . . . ?
F2_5 C2_5 C3_5 C4_5 175.7(14) . . . . ?
C1_5 C2_5 C3_5 C4_5 1(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 0(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 0(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.3(19) . . . . ?
F1_5 C1_5 C6_5 C5_5 -177.6(12) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.2(19) . . . . ?
F1_6 C1_6 C2_6 F2_6 1.7(5) . . . . ?
C6_6 C1_6 C2_6 F2_6 -178.5(5) . . . . ?
F1_6 C1_6 C2_6 C3_6 -179.8(5) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0 . . . . ?
F2_6 C2_6 C3_6 C4_6 178.6(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0 . . . . ?
F1_6 C1_6 C6_6 C5_6 179.8(5) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.0 . . . . ?



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

data_1-S
_database_code_depnum_ccdc_archive 'CCDC 2392199'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3i (K.Radacki, 2005-22)'
_audit_creation_date             2022-08-19
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C29 H42 B N S'
_chemical_formula_sum            'C29 H42 B N S'
_chemical_formula_weight         447.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   18.00600(10)
_cell_length_b                   8.46370(10)
_cell_length_c                   17.39900(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3370(10)
_cell_angle_gamma                90
_cell_volume                     2647.07(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15831
_cell_measurement_theta_min      5.0920
_cell_measurement_theta_max      75.1610

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution of Hexane at -30 °C. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0261
0 0 1 0.0635
-2 1 2 0.0668
-1 0 -1 0.0428
1 0 1 0.0454
-2 1 1 0.0636
2 -1 -1 0.0417
-1 -1 -2 0.0359
1 1 2 0.0634
2 0 1 0.0422
1 -1 -1 0.0357
-2 0 -1 0.0443
-1 -2 -1 0.0274
1 2 1 0.0527
-2 -1 2 0.0488
0 1 -1 0.0466
1 -1 1 0.0495
-1 0 2 0.0581
-1 2 2 0.0555
0 1 -2 0.0340
-2 1 0 0.0554
-2 0 1 0.0558
2 0 -1 0.0259

_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.911
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -124.00 -94.00   0.50    0.30    --  -79.50 -64.00 154.44   60
  2  ω   -125.00 -91.00   0.50    0.30    --  -79.50 -60.00  80.24   68
  3  ω   -125.00 -99.00   0.50    0.30    --  -79.50 -61.00  -4.58   52
  4  ω   -109.00 -70.00   0.50    0.30    --  -58.00 -40.00-100.43   78
  5  ω   -122.00 -96.00   0.50    0.30    --  -79.50 -64.00-172.63   52
  6  ω   -117.00 -85.00   0.50    0.30    --  -70.00 -58.00-132.00   64
  7  ω    -95.00 -60.00   0.50    0.30    --  -46.00 -47.00 -19.66   70
  8  ω   -126.00 -87.00   0.50    0.30    --  -79.50-132.00 -22.74   78
  9  ω    -95.00 -60.00   0.50    0.30    --  -46.00 -49.00 170.66   70
 10  ω    -88.00 -14.00   0.50    0.30    --  -60.16 126.00  60.00  148
 11  ω     81.00 106.00   0.50    0.30    --   85.25-139.00  34.76   50
 12  ω     40.00  90.00   0.50    0.30    --   85.25-121.00  74.83  100
 13  ω     40.00  66.00   0.50    0.30    --   85.25-139.00  34.76   52
 14  ω     56.00  94.00   0.50    0.30    --   85.25-120.00  53.34   76
 15  ω     64.00  94.00   0.50    0.30    --   85.25-130.00 -58.69   60
 16  ω     65.00  96.00   0.50    0.30    --   85.25-120.00 -84.86   62
 17  ω     76.00 101.00   0.50    0.30    --   85.25-128.00 -98.84   50
 18  ω     40.00  66.00   0.50    0.30    --   85.25-114.00-172.26   52
 19  ω     39.00  69.00   0.50    0.30    --   85.25-128.00 -98.84   60
 20  ω     29.00  79.00   0.50    0.30    --   71.26 -95.00-150.00  100
 21  ω     40.00  65.00   0.50    0.30    --   82.35 -95.00-150.00   50
 22  ω     50.00  81.00   0.50    0.30    --   85.25-117.00 -36.13   62
 23  ω     46.00  72.00   0.50    0.30    --   85.25-117.00  60.79   52
 24  ω     49.00  87.00   0.50    0.30    --   85.25 -86.00 146.16   76
 25  ω     63.00  88.00   0.50    0.30    --   82.35 -95.00 120.00   50
 26  ω     43.00  90.00   0.50    0.30    --   85.25 -93.00 102.91   94
 27  ω     61.00  93.00   0.50    0.30    --   85.25-101.00  67.70   64
 28  ω     47.00  83.00   0.50    0.30    --   85.25 -93.00-178.18   72
 29  ω     44.00  69.00   0.50    0.30    --   85.25 -72.00-148.13   50
 30  ω    105.00 130.00   0.50    0.30    --   85.25 111.00  48.02   50
 31  ω     93.00 130.00   0.50    0.30    --   85.25 138.00 121.35   74
 32  ω     96.00 121.00   0.50    0.30    --   85.25 128.00 169.95   50
 33  ω     96.00 131.00   0.50    0.30    --   85.25 128.00 135.49   70
 34  ω    100.00 125.00   0.50    0.30    --   85.25 119.00  61.06   50
 35  ω     95.00 120.00   0.50    0.30    --   85.25 128.00  30.42   50
 36  ω     97.00 132.00   0.50    0.30    --   85.25 129.00  -0.36   70
 37  ω     99.00 129.00   0.50    0.30    --   85.25 140.00-126.08   60
 38  ω     98.00 123.00   0.50    0.30    --   85.25  53.00-164.39   50
 39  ω    107.00 133.00   0.50    0.30    --   85.25  39.00-141.40   52
 40  ω     85.00 110.00   0.50    0.30    --   85.25  24.00-145.53   50
 41  ω     97.00 122.00   0.50    0.30    --   85.25  41.00  74.00   50
 42  ω     97.00 122.00   0.50    0.30    --   85.25  39.00 122.64   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0349992000
_diffrn_orient_matrix_UB_12      -0.1528292000
_diffrn_orient_matrix_UB_13      -0.0336974000
_diffrn_orient_matrix_UB_21      0.0249303000
_diffrn_orient_matrix_UB_22      0.0455728000
_diffrn_orient_matrix_UB_23      -0.0802852000
_diffrn_orient_matrix_UB_31      0.0741405000
_diffrn_orient_matrix_UB_32      -0.0876952000
_diffrn_orient_matrix_UB_33      0.0169740000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            28964
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.921
_diffrn_reflns_theta_max         75.369
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5457
_reflns_number_gt                4961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0524P)²+0.9437P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5457
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.039
_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_
_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
S001 S 0.27560(2) 0.61533(4) 0.28451(2) 0.03106(10) Uani 1 1 d . . . . .
B1 B 0.22070(8) 0.67976(17) 0.35697(8) 0.0234(3) Uani 1 1 d . . . . .
N002 N 0.29354(5) 0.94267(12) 0.39152(5) 0.0203(2) Uani 1 1 d . . . . .
C003 C 0.34027(6) 0.88023(13) 0.45596(7) 0.0205(2) Uani 1 1 d . . . . .
C004 C 0.23484(6) 0.86784(14) 0.36146(6) 0.0214(2) Uani 1 1 d . . . . .
C005 C 0.31570(6) 0.90936(14) 0.52986(7) 0.0211(2) Uani 1 1 d . . . . .
C006 C 0.17642(6) 0.50831(14) 0.47051(7) 0.0226(2) Uani 1 1 d . . . . .
C007 C 0.40518(6) 0.79263(14) 0.44442(7) 0.0236(2) Uani 1 1 d . . . . .
C008 C 0.35487(7) 0.83908(15) 0.59262(7) 0.0249(3) Uani 1 1 d . . . . .
H008 H 0.338939 0.855722 0.643084 0.030 Uiso 1 1 calc R U . . .
C009 C 0.16139(6) 0.57190(14) 0.39656(7) 0.0235(2) Uani 1 1 d . . . . .
C00A C 0.24829(6) 1.01088(14) 0.54595(7) 0.0223(2) Uani 1 1 d . . . . .
H00A H 0.232641 1.068494 0.497505 0.027 Uiso 1 1 calc R U . . .
C00B C 0.24856(7) 0.54180(15) 0.51614(7) 0.0251(3) Uani 1 1 d . . . . .
H00B H 0.283458 0.592836 0.482800 0.038 Uiso 1 1 calc R U . . .
H00C H 0.270011 0.442397 0.535949 0.038 Uiso 1 1 calc R U . . .
H00D H 0.239041 0.611924 0.559295 0.038 Uiso 1 1 calc R U . . .
C00C C 0.30353(7) 1.10735(14) 0.35712(7) 0.0247(3) Uani 1 1 d . . . . .
C00D C 0.12619(7) 0.40501(15) 0.50288(8) 0.0272(3) Uani 1 1 d . . . . .
H00E H 0.137114 0.366424 0.553553 0.033 Uiso 1 1 calc R U . . .
C00E C 0.26850(7) 1.13435(15) 0.60839(7) 0.0271(3) Uani 1 1 d . . . . .
H00F H 0.311544 1.195737 0.593581 0.041 Uiso 1 1 calc R U . . .
H00G H 0.280704 1.080801 0.657443 0.041 Uiso 1 1 calc R U . . .
H00H H 0.226133 1.205286 0.613974 0.041 Uiso 1 1 calc R U . . .
C00F C 0.18326(7) 0.98696(15) 0.31836(7) 0.0259(3) Uani 1 1 d . . . . .
C00G C 0.43920(7) 0.77481(15) 0.36700(8) 0.0276(3) Uani 1 1 d . . . . .
H00I H 0.401924 0.810281 0.325738 0.033 Uiso 1 1 calc R U . . .
C00H C 0.41649(7) 0.74567(15) 0.58226(8) 0.0285(3) Uani 1 1 d . . . . .
H00J H 0.441467 0.695467 0.625224 0.034 Uiso 1 1 calc R U . . .
C00I C 0.44177(7) 0.72531(15) 0.50936(8) 0.0281(3) Uani 1 1 d . . . . .
H00K H 0.485193 0.663860 0.503318 0.034 Uiso 1 1 calc R U . . .
C00J C 0.06097(7) 0.35726(15) 0.46329(9) 0.0305(3) Uani 1 1 d . . . . .
C00K C 0.22223(7) 1.14681(15) 0.33496(7) 0.0270(3) Uani 1 1 d . . . . .
H00L H 0.218498 1.215123 0.288711 0.032 Uiso 1 1 calc R U . . .
H00M H 0.199212 1.202373 0.377644 0.032 Uiso 1 1 calc R U . . .
C00L C 0.10846(7) 0.98100(17) 0.35716(8) 0.0297(3) Uani 1 1 d . . . . .
H00N H 0.075676 1.064594 0.335898 0.045 Uiso 1 1 calc R U . . .
H00O H 0.117206 0.996718 0.412757 0.045 Uiso 1 1 calc R U . . .
H00P H 0.084955 0.877914 0.347490 0.045 Uiso 1 1 calc R U . . .
C00M C 0.18225(7) 0.91158(16) 0.56948(8) 0.0284(3) Uani 1 1 d . . . . .
H00Q H 0.140015 0.981073 0.578148 0.043 Uiso 1 1 calc R U . . .
H00R H 0.196251 0.853856 0.616959 0.043 Uiso 1 1 calc R U . . .
H00S H 0.168218 0.836245 0.528392 0.043 Uiso 1 1 calc R U . . .
C00N C 0.34089(7) 1.22172(15) 0.41416(8) 0.0305(3) Uani 1 1 d . . . . .
H00T H 0.391491 1.185143 0.428290 0.046 Uiso 1 1 calc R U . . .
H00U H 0.312351 1.227178 0.460357 0.046 Uiso 1 1 calc R U . . .
H00V H 0.342982 1.326784 0.390712 0.046 Uiso 1 1 calc R U . . .
C00O C 0.09570(7) 0.51899(16) 0.35498(8) 0.0298(3) Uani 1 1 d . . . . .
C00P C 0.46183(8) 0.60451(16) 0.34992(9) 0.0353(3) Uani 1 1 d . . . . .
H00W H 0.478103 0.597808 0.297240 0.053 Uiso 1 1 calc R U . . .
H00X H 0.419181 0.534278 0.355329 0.053 Uiso 1 1 calc R U . . .
H00Y H 0.502693 0.572482 0.386259 0.053 Uiso 1 1 calc R U . . .
C00Q C 0.34934(8) 1.09499(17) 0.28572(8) 0.0326(3) Uani 1 1 d . . . . .
H00Z H 0.330275 1.007895 0.253111 0.049 Uiso 1 1 calc R U . . .
H010 H 0.401572 1.075029 0.301767 0.049 Uiso 1 1 calc R U . . .
H011 H 0.345438 1.194135 0.256674 0.049 Uiso 1 1 calc R U . . .
C00R C 0.04754(7) 0.41462(16) 0.38923(9) 0.0330(3) Uani 1 1 d . . . . .
H012 H 0.003760 0.381561 0.360578 0.040 Uiso 1 1 calc R U . . .
C00S C 0.16971(8) 0.95515(18) 0.23166(7) 0.0351(3) Uani 1 1 d . . . . .
H013 H 0.135793 1.035266 0.208986 0.053 Uiso 1 1 calc R U . . .
H014 H 0.147586 0.850149 0.223932 0.053 Uiso 1 1 calc R U . . .
H015 H 0.217130 0.959773 0.206807 0.053 Uiso 1 1 calc R U . . .
C00T C 0.00756(8) 0.24567(18) 0.49900(11) 0.0404(4) Uani 1 1 d . . . . .
H016 H -0.037280 0.303490 0.511643 0.061 Uiso 1 1 calc R U . . .
H017 H 0.031268 0.200143 0.546059 0.061 Uiso 1 1 calc R U . . .
H018 H -0.006035 0.160825 0.462517 0.061 Uiso 1 1 calc R U . . .
C00U C 0.50784(8) 0.88224(18) 0.36563(10) 0.0382(3) Uani 1 1 d . . . . .
H019 H 0.527623 0.879062 0.314359 0.057 Uiso 1 1 calc R U . . .
H01A H 0.545972 0.845342 0.403960 0.057 Uiso 1 1 calc R U . . .
H01B H 0.493731 0.990888 0.377700 0.057 Uiso 1 1 calc R U . . .
C00V C 0.07645(9) 0.5671(2) 0.27261(9) 0.0423(4) Uani 1 1 d . . . . .
H01C H 0.122016 0.572815 0.244557 0.063 Uiso 1 1 calc R U . . .
H01D H 0.052201 0.670793 0.271752 0.063 Uiso 1 1 calc R U . . .
H01E H 0.042645 0.488890 0.248096 0.063 Uiso 1 1 calc R U . . .


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
S001 B1 1.7346(15) . ?
B1 C009 1.5919(18) . ?
B1 C004 1.6132(18) . ?
N002 C004 1.3143(15) . ?
N002 C003 1.4611(14) . ?
N002 C00C 1.5316(15) . ?
C003 C005 1.4057(17) . ?
C003 C007 1.4083(16) . ?
C004 C00F 1.5362(17) . ?
C005 C008 1.3978(17) . ?
C005 C00A 1.5264(16) . ?
C006 C00D 1.3996(17) . ?
C006 C009 1.4064(17) . ?
C006 C00B 1.5091(16) . ?
C007 C00I 1.3959(18) . ?
C007 C00G 1.5195(17) . ?
C008 C00H 1.3826(18) . ?
C008 H008 0.9500 . ?
C009 C00O 1.4224(17) . ?
C00A C00M 1.5312(17) . ?
C00A C00E 1.5357(17) . ?
C00A H00A 1.0000 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00B H00D 0.9800 . ?
C00C C00N 1.5155(18) . ?
C00C C00K 1.5289(17) . ?
C00C C00Q 1.5342(18) . ?
C00D C00J 1.3866(19) . ?
C00D H00E 0.9500 . ?
C00E H00F 0.9800 . ?
C00E H00G 0.9800 . ?
C00E H00H 0.9800 . ?
C00F C00S 1.5378(17) . ?
C00F C00L 1.5422(17) . ?
C00F C00K 1.5436(18) . ?
C00G C00P 1.5317(18) . ?
C00G C00U 1.5357(18) . ?
C00G H00I 1.0000 . ?
C00H C00I 1.3831(19) . ?
C00H H00J 0.9500 . ?
C00I H00K 0.9500 . ?
C00J C00R 1.385(2) . ?
C00J C00T 1.5076(18) . ?
C00K H00L 0.9900 . ?
C00K H00M 0.9900 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00N H00U 0.9800 . ?
C00N H00V 0.9800 . ?
C00O C00R 1.3956(19) . ?
C00O C00V 1.511(2) . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00P H00Y 0.9800 . ?
C00Q H00Z 0.9800 . ?
C00Q H010 0.9800 . ?
C00Q H011 0.9800 . ?
C00R H012 0.9500 . ?
C00S H013 0.9800 . ?
C00S H014 0.9800 . ?
C00S H015 0.9800 . ?
C00T H016 0.9800 . ?
C00T H017 0.9800 . ?
C00T H018 0.9800 . ?
C00U H019 0.9800 . ?
C00U H01A 0.9800 . ?
C00U H01B 0.9800 . ?
C00V H01C 0.9800 . ?
C00V H01D 0.9800 . ?
C00V H01E 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
C009 B1 C004 130.76(11) . . ?
C009 B1 S001 124.01(10) . . ?
C004 B1 S001 104.50(9) . . ?
C004 N002 C003 123.02(10) . . ?
C004 N002 C00C 113.14(9) . . ?
C003 N002 C00C 123.61(9) . . ?
C005 C003 C007 122.05(11) . . ?
C005 C003 N002 116.15(10) . . ?
C007 C003 N002 121.78(11) . . ?
N002 C004 C00F 109.11(10) . . ?
N002 C004 B1 128.00(11) . . ?
C00F C004 B1 122.33(10) . . ?
C008 C005 C003 117.94(11) . . ?
C008 C005 C00A 117.83(11) . . ?
C003 C005 C00A 124.22(10) . . ?
C00D C006 C009 120.85(11) . . ?
C00D C006 C00B 117.53(11) . . ?
C009 C006 C00B 121.55(11) . . ?
C00I C007 C003 117.13(11) . . ?
C00I C007 C00G 118.78(11) . . ?
C003 C007 C00G 124.01(11) . . ?
C00H C008 C005 120.91(12) . . ?
C00H C008 H008 119.5 . . ?
C005 C008 H008 119.5 . . ?
C006 C009 C00O 117.06(11) . . ?
C006 C009 B1 121.14(10) . . ?
C00O C009 B1 121.29(11) . . ?
C005 C00A C00M 112.23(10) . . ?
C005 C00A C00E 110.77(10) . . ?
C00M C00A C00E 109.88(10) . . ?
C005 C00A H00A 107.9 . . ?
C00M C00A H00A 107.9 . . ?
C00E C00A H00A 107.9 . . ?
C006 C00B H00B 109.5 . . ?
C006 C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C006 C00B H00D 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
C00N C00C C00K 114.05(11) . . ?
C00N C00C N002 112.53(10) . . ?
C00K C00C N002 99.49(9) . . ?
C00N C00C C00Q 109.56(11) . . ?
C00K C00C C00Q 111.27(10) . . ?
N002 C00C C00Q 109.59(10) . . ?
C00J C00D C006 122.04(12) . . ?
C00J C00D H00E 119.0 . . ?
C006 C00D H00E 119.0 . . ?
C00A C00E H00F 109.5 . . ?
C00A C00E H00G 109.5 . . ?
H00F C00E H00G 109.5 . . ?
C00A C00E H00H 109.5 . . ?
H00F C00E H00H 109.5 . . ?
H00G C00E H00H 109.5 . . ?
C004 C00F C00S 114.88(11) . . ?
C004 C00F C00L 106.47(10) . . ?
C00S C00F C00L 109.33(11) . . ?
C004 C00F C00K 103.21(9) . . ?
C00S C00F C00K 112.42(11) . . ?
C00L C00F C00K 110.23(11) . . ?
C007 C00G C00P 113.02(11) . . ?
C007 C00G C00U 108.74(11) . . ?
C00P C00G C00U 109.31(11) . . ?
C007 C00G H00I 108.6 . . ?
C00P C00G H00I 108.6 . . ?
C00U C00G H00I 108.6 . . ?
C008 C00H C00I 120.01(12) . . ?
C008 C00H H00J 120.0 . . ?
C00I C00H H00J 120.0 . . ?
C00H C00I C007 121.76(11) . . ?
C00H C00I H00K 119.1 . . ?
C007 C00I H00K 119.1 . . ?
C00R C00J C00D 117.20(12) . . ?
C00R C00J C00T 121.47(13) . . ?
C00D C00J C00T 121.33(14) . . ?
C00C C00K C00F 105.89(10) . . ?
C00C C00K H00L 110.6 . . ?
C00F C00K H00L 110.6 . . ?
C00C C00K H00M 110.6 . . ?
C00F C00K H00M 110.6 . . ?
H00L C00K H00M 108.7 . . ?
C00F C00L H00N 109.5 . . ?
C00F C00L H00O 109.5 . . ?
H00N C00L H00O 109.5 . . ?
C00F C00L H00P 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
C00A C00M H00Q 109.5 . . ?
C00A C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00A C00M H00S 109.5 . . ?
H00Q C00M H00S 109.5 . . ?
H00R C00M H00S 109.5 . . ?
C00C C00N H00T 109.5 . . ?
C00C C00N H00U 109.5 . . ?
H00T C00N H00U 109.5 . . ?
C00C C00N H00V 109.5 . . ?
H00T C00N H00V 109.5 . . ?
H00U C00N H00V 109.5 . . ?
C00R C00O C009 120.07(12) . . ?
C00R C00O C00V 117.50(12) . . ?
C009 C00O C00V 122.39(12) . . ?
C00G C00P H00W 109.5 . . ?
C00G C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
C00G C00P H00Y 109.5 . . ?
H00W C00P H00Y 109.5 . . ?
H00X C00P H00Y 109.5 . . ?
C00C C00Q H00Z 109.5 . . ?
C00C C00Q H010 109.5 . . ?
H00Z C00Q H010 109.5 . . ?
C00C C00Q H011 109.5 . . ?
H00Z C00Q H011 109.5 . . ?
H010 C00Q H011 109.5 . . ?
C00J C00R C00O 122.68(12) . . ?
C00J C00R H012 118.7 . . ?
C00O C00R H012 118.7 . . ?
C00F C00S H013 109.5 . . ?
C00F C00S H014 109.5 . . ?
H013 C00S H014 109.5 . . ?
C00F C00S H015 109.5 . . ?
H013 C00S H015 109.5 . . ?
H014 C00S H015 109.5 . . ?
C00J C00T H016 109.5 . . ?
C00J C00T H017 109.5 . . ?
H016 C00T H017 109.5 . . ?
C00J C00T H018 109.5 . . ?
H016 C00T H018 109.5 . . ?
H017 C00T H018 109.5 . . ?
C00G C00U H019 109.5 . . ?
C00G C00U H01A 109.5 . . ?
H019 C00U H01A 109.5 . . ?
C00G C00U H01B 109.5 . . ?
H019 C00U H01B 109.5 . . ?
H01A C00U H01B 109.5 . . ?
C00O C00V H01C 109.5 . . ?
C00O C00V H01D 109.5 . . ?
H01C C00V H01D 109.5 . . ?
C00O C00V H01E 109.5 . . ?
H01C C00V H01E 109.5 . . ?
H01D C00V H01E 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
C004 N002 C003 C005 -83.88(14) . . . . ?
C00C N002 C003 C005 90.32(13) . . . . ?
C004 N002 C003 C007 94.62(14) . . . . ?
C00C N002 C003 C007 -91.18(14) . . . . ?
C003 N002 C004 C00F 158.74(10) . . . . ?
C00C N002 C004 C00F -16.01(13) . . . . ?
C003 N002 C004 B1 -29.84(18) . . . . ?
C00C N002 C004 B1 155.41(11) . . . . ?
C009 B1 C004 N002 114.38(15) . . . . ?
S001 B1 C004 N002 -75.38(13) . . . . ?
C009 B1 C004 C00F -75.22(17) . . . . ?
S001 B1 C004 C00F 95.02(11) . . . . ?
C007 C003 C005 C008 -4.43(17) . . . . ?
N002 C003 C005 C008 174.07(10) . . . . ?
C007 C003 C005 C00A 176.51(11) . . . . ?
N002 C003 C005 C00A -4.99(16) . . . . ?
C005 C003 C007 C00I 4.54(17) . . . . ?
N002 C003 C007 C00I -173.87(11) . . . . ?
C005 C003 C007 C00G -172.21(11) . . . . ?
N002 C003 C007 C00G 9.37(18) . . . . ?
C003 C005 C008 C00H 0.90(18) . . . . ?
C00A C005 C008 C00H -179.98(11) . . . . ?
C00D C006 C009 C00O -3.77(18) . . . . ?
C00B C006 C009 C00O 173.08(11) . . . . ?
C00D C006 C009 B1 -175.67(11) . . . . ?
C00B C006 C009 B1 1.18(18) . . . . ?
C004 B1 C009 C006 -87.73(16) . . . . ?
S001 B1 C009 C006 103.69(13) . . . . ?
C004 B1 C009 C00O 100.71(16) . . . . ?
S001 B1 C009 C00O -67.87(16) . . . . ?
C008 C005 C00A C00M -71.88(14) . . . . ?
C003 C005 C00A C00M 107.19(13) . . . . ?
C008 C005 C00A C00E 51.34(14) . . . . ?
C003 C005 C00A C00E -129.59(12) . . . . ?
C004 N002 C00C C00N 149.76(11) . . . . ?
C003 N002 C00C C00N -24.95(15) . . . . ?
C004 N002 C00C C00K 28.66(12) . . . . ?
C003 N002 C00C C00K -146.06(11) . . . . ?
C004 N002 C00C C00Q -88.08(12) . . . . ?
C003 N002 C00C C00Q 97.21(13) . . . . ?
C009 C006 C00D C00J 1.89(19) . . . . ?
C00B C006 C00D C00J -175.08(12) . . . . ?
N002 C004 C00F C00S 118.95(12) . . . . ?
B1 C004 C00F C00S -53.05(16) . . . . ?
N002 C004 C00F C00L -119.88(11) . . . . ?
B1 C004 C00F C00L 68.12(14) . . . . ?
N002 C004 C00F C00K -3.79(12) . . . . ?
B1 C004 C00F C00K -175.79(11) . . . . ?
C00I C007 C00G C00P 48.58(16) . . . . ?
C003 C007 C00G C00P -134.71(13) . . . . ?
C00I C007 C00G C00U -72.99(14) . . . . ?
C003 C007 C00G C00U 103.71(14) . . . . ?
C005 C008 C00H C00I 2.34(19) . . . . ?
C008 C00H C00I C007 -2.2(2) . . . . ?
C003 C007 C00I C00H -1.17(18) . . . . ?
C00G C007 C00I C00H 175.76(12) . . . . ?
C006 C00D C00J C00R 0.77(19) . . . . ?
C006 C00D C00J C00T 179.89(12) . . . . ?
C00N C00C C00K C00F -148.69(11) . . . . ?
N002 C00C C00K C00F -28.70(12) . . . . ?
C00Q C00C C00K C00F 86.76(12) . . . . ?
C004 C00F C00K C00C 21.40(12) . . . . ?
C00S C00F C00K C00C -102.97(12) . . . . ?
C00L C00F C00K C00C 134.78(11) . . . . ?
C006 C009 C00O C00R 3.12(19) . . . . ?
B1 C009 C00O C00R 175.01(12) . . . . ?
C006 C009 C00O C00V -174.67(13) . . . . ?
B1 C009 C00O C00V -2.8(2) . . . . ?
C00D C00J C00R C00O -1.4(2) . . . . ?
C00T C00J C00R C00O 179.47(13) . . . . ?
C009 C00O C00R C00J -0.6(2) . . . . ?
C00V C00O C00R C00J 177.33(13) . . . . ?


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

data_Li(1-S)
_database_code_depnum_ccdc_archive 'CCDC 2392202'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-12
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C74 H116 B2 Li2 N2 O4 S2'
_chemical_formula_sum            'C74 H116 B2 Li2 N2 O4 S2'
_chemical_formula_weight         1197.30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.5609(3)
_cell_length_b                   13.0367(4)
_cell_length_c                   14.8835(4)
_cell_angle_alpha                82.383(2)
_cell_angle_beta                 79.577(2)
_cell_angle_gamma                68.461(2)
_cell_volume                     1869.70(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21793
_cell_measurement_theta_min      3.0280
_cell_measurement_theta_max      73.4510

_exptl_crystal_description       red
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0607
0 -1 1 0.0340
2 2 1 0.0727
-2 -2 -1 0.0455
-2 -2 1 0.0296
2 1 0 0.0701
0 0 -1 0.0740
2 1 2 0.0590
-2 -1 -2 0.0598
0 -1 2 0.0321
-2 0 1 0.0641
2 0 1 0.0563
-2 0 -1 0.0642
-2 1 1 0.0711
0 -1 -2 0.0827
0 1 1 0.0636
1 1 2 0.0539
0 2 1 0.0583
0 -2 -1 0.0714
-1 -1 -2 0.0447

_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.917
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.20    --   18.00  60.00-134.62   52
  2  ω     16.00  43.00   0.50    0.20    --    6.00  65.00  -3.83   54
  3  ω     34.00  60.00   0.50    0.20    --   22.00  58.00 -95.84   52
  4  ω     30.00  56.00   0.50    0.20    --   18.00  60.00  33.68   52
  5  ω     30.00  56.00   0.50    0.20    --   18.00  60.00  68.11   52
  6  ω     30.00  56.00   0.50    0.20    --   18.00  60.00 175.65   52
  7  ω     48.00  83.00   0.50    0.20    --   34.00  51.00 129.13   70
  8  ω     34.00  60.00   0.50    0.20    --   22.00  59.00 104.27   52
  9  ω     56.00  91.00   0.50    0.20    --   42.00  50.00  53.85   70
 10  ω     48.00 135.00   0.50    0.20    --   84.34  15.00  90.00  174
 11  ω     48.00 135.00   0.50    0.20    --   84.34  15.00 150.00  174
 12  ω     48.00 135.00   0.50    0.20    --   84.34  15.00 -30.00  174
 13  ω     48.00 135.00   0.50    0.20    --   84.34  15.00 -90.00  174
 14  ω     48.00 135.00   0.50    0.20    --   84.34  15.00-150.00  174
 15  ω     94.00 129.00   0.50    0.20    --   80.33  50.00 -49.50   70
 16  ω     48.00 135.00   0.50    0.20    --   84.34  15.00   0.00  174
 17  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00   0.00  100
 18  ω     31.00  93.00   0.50    0.20    --   76.32-112.00  90.00  124
 19  ω     31.00  93.00   0.50    0.20    --   76.32-112.00  30.00  124
 20  ω     31.00  93.00   0.50    0.20    --   76.32-112.00-120.00  124
 21  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00-180.00  100
 22  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00-120.00  100
 23  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00 -60.00  100
 24  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00  30.00  100
 25  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00  90.00  100
 26  ω     42.00  92.00   0.50    0.20    --   84.34 -95.00 150.00  100
 27  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00  90.00  122
 28  ω    -97.00 -33.00   0.50    0.20    --  -79.50 115.00 114.74  128
 29  ω    -97.00 -22.00   0.50    0.20    --  -69.54 126.00  30.00  150
 30  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00   0.00  122
 31  ω    -45.00 -18.00   0.50    0.20    --  -14.00 132.00  60.02   54
 32  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00  30.00  122
 33  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00  60.00  122
 34  ω   -101.00 -33.00   0.50    0.20    --  -79.50 125.00-101.52  136
 35  ω    -88.00 -14.00   0.50    0.20    --  -60.16 126.00-180.00  148
 36  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00-150.00  122
 37  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00-120.00  122
 38  ω    -79.00 -43.00   0.50    0.20    --  -30.00 -46.00-100.64   72
 39  ω    -91.00 -56.00   0.50    0.20    --  -42.00 -48.00 -37.87   70
 40  ω    -94.00 -59.00   0.50    0.20    --  -46.00 -51.00 127.73   70
 41  ω    -94.00 -59.00   0.50    0.20    --  -46.00 -51.00 169.68   70
 42  ω   -124.00 -92.00   0.50    0.20    --  -79.50 -63.00 129.28   64
 43  ω   -121.00 -86.00   0.50    0.20    --  -74.00 -57.00  63.85   70
 44  ω   -125.00 -90.00   0.50    0.20    --  -78.00 -58.00  83.08   70
 45  ω   -117.00 -83.00   0.50    0.20    --  -70.00 -56.00 156.69   68
 46  ω   -116.00 -85.00   0.50    0.20    --  -70.00 -59.00  44.17   62
 47  ω   -127.00 -92.00   0.50    0.20    --  -79.50 -55.00 113.46   70
 48  ω   -117.00 -83.00   0.50    0.20    --  -70.00 -56.00 -24.50   68
 49  ω   -121.00 -86.00   0.50    0.20    --  -74.00 -55.00   0.69   70
 50  ω   -122.00 -87.00   0.50    0.20    --  -74.00 -54.00  94.54   70
 51  ω   -118.00 -83.00   0.50    0.20    --  -70.00 -54.00 -43.39   70
 52  ω   -127.00 -92.00   0.50    0.20    --  -79.50 -54.00 -82.34   70
 53  ω   -121.00 -86.00   0.50    0.20    --  -74.00 -57.00-115.65   70
 54  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -51.00-146.52   70
 55  ω   -121.00 -86.00   0.50    0.20    --  -74.00 -58.00-178.51   70
 56  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -51.00-168.11   70
 57  ω   -102.00 -67.00   0.50    0.20    --  -54.00 -52.00-149.63   70
 58  ω   -111.00 -76.00   0.50    0.20    --  -62.00 -50.00 -95.68   70
 59  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -51.00  40.51   70
 60  ω   -107.00 -72.00   0.50    0.20    --  -58.00 -49.00  47.96   70
 61  ω   -115.00 -80.00   0.50    0.20    --  -66.00 -50.00 110.69   70
 62  ω   -122.00 -87.00   0.50    0.20    --  -74.00 -52.00 132.00   70
 63  ω   -128.00 -93.00   0.50    0.20    --  -79.50 -49.00  91.62   70
 64  ω   -124.00 -86.00   0.50    0.20    --  -74.00 -43.00   6.83   76
 65  ω   -128.00 -90.00   0.50    0.20    --  -78.00 -42.00  -3.87   76
 66  ω   -115.00 -80.00   0.50    0.20    --  -66.00 -47.00 -72.03   70
 67  ω   -129.00 -93.00   0.50    0.20    --  -79.50 -48.00-134.13   72
 68  ω   -130.00 -91.00   0.50    0.20    --  -79.50 -41.00-118.33   78
 69  ω   -126.00 -92.00   0.50    0.20    --  -79.50-123.00-157.98   68
 70  ω   -125.00 -84.00   0.50    0.20    --  -79.50-139.00  58.14   82
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0164353000
_diffrn_orient_matrix_UB_12      -0.1220585000
_diffrn_orient_matrix_UB_13      0.0265010000
_diffrn_orient_matrix_UB_21      -0.1276674000
_diffrn_orient_matrix_UB_22      0.0360125000
_diffrn_orient_matrix_UB_23      0.0735248000
_diffrn_orient_matrix_UB_31      -0.0924225000
_diffrn_orient_matrix_UB_32      0.0054278000
_diffrn_orient_matrix_UB_33      -0.0708973000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            48954
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         74.784
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7406
_reflns_number_gt                6548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The atomic displacement parameters of atoms in THF residues were restraint 
 with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint for all 
 bonds in the connectivity list). The displacement parameters of atoms of 
 atoms in THF residues were restrained to the same value with similarity 
 restraint SIMU. The 1--2 and 1--3 distances in THF residues were restrained 
 to the same values with SAME. The unit cell contains solvent molecules which 
 have been treated as a diffuse contribution to the overall scattering 
 without specific atom positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1119P)²+0.4826P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7406
_refine_ls_number_parameters     491
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.068
_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_
_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
S001 S 0.37259(4) 0.58846(3) 0.07653(3) 0.03476(14) Uani 1 1 d . . . . .
N004 N 0.08767(13) 0.81414(11) 0.25965(10) 0.0304(3) Uani 1 1 d . . . . .
C005 C 0.31499(15) 0.56314(13) 0.26958(11) 0.0288(3) Uani 1 1 d . . . . .
C006 C 0.18614(16) 0.77031(13) 0.18555(12) 0.0303(3) Uani 1 1 d . . . . .
C007 C 0.42126(16) 0.56573(14) 0.31398(12) 0.0324(4) Uani 1 1 d . . . . .
C008 C 0.27088(16) 0.47192(13) 0.29481(12) 0.0309(3) Uani 1 1 d . . . . .
C009 C -0.00552(16) 0.75911(13) 0.30460(12) 0.0309(3) Uani 1 1 d . . . . .
C00A C 0.05308(17) 0.93628(13) 0.26145(13) 0.0348(4) Uani 1 1 d . . . . .
C00B C 0.09248(18) 0.73061(14) 0.45634(12) 0.0361(4) Uani 1 1 d . . . . .
H00B H 0.164927 0.753755 0.415382 0.043 Uiso 1 1 calc R U . . .
C00C C 0.33489(17) 0.38674(14) 0.35653(12) 0.0339(4) Uani 1 1 d . . . . .
H00C H 0.303114 0.326374 0.371847 0.041 Uiso 1 1 calc R U . . .
C00D C -0.00332(16) 0.71810(13) 0.39706(12) 0.0332(4) Uani 1 1 d . . . . .
C00E C 0.48336(17) 0.47950(15) 0.37567(12) 0.0357(4) Uani 1 1 d . . . . .
H00E H 0.554532 0.483772 0.404293 0.043 Uiso 1 1 calc R U . . .
C00F C -0.18970(17) 0.69363(14) 0.29814(14) 0.0392(4) Uani 1 1 d . . . . .
H00F H -0.253760 0.685229 0.264993 0.047 Uiso 1 1 calc R U . . .
C00G C 0.20299(17) 0.86610(13) 0.11756(13) 0.0346(4) Uani 1 1 d . . . . .
C00H C 0.44403(17) 0.38725(14) 0.39652(12) 0.0358(4) Uani 1 1 d . . . . .
C00I C -0.18673(17) 0.65174(15) 0.38799(14) 0.0414(4) Uani 1 1 d . . . . .
H00I H -0.247317 0.614158 0.415951 0.050 Uiso 1 1 calc R U . . .
C00J C -0.10108(16) 0.74810(13) 0.25451(13) 0.0341(4) Uani 1 1 d . . . . .
C00K C 0.16366(19) 0.62235(15) 0.51033(13) 0.0401(4) Uani 1 1 d . . . . .
H00A H 0.210206 0.563711 0.468116 0.060 Uiso 1 1 calc R U . . .
H00D H 0.094976 0.601964 0.555097 0.060 Uiso 1 1 calc R U . . .
H00G H 0.231386 0.632031 0.542362 0.060 Uiso 1 1 calc R U . . .
C00L C 0.1776(2) 0.85909(15) 0.02028(13) 0.0407(4) Uani 1 1 d . . . . .
H00H H 0.180919 0.925670 -0.017773 0.061 Uiso 1 1 calc R U . . .
H00J H 0.086932 0.853366 0.023185 0.061 Uiso 1 1 calc R U . . .
H00K H 0.248707 0.793757 -0.006503 0.061 Uiso 1 1 calc R U . . .
C00M C 0.15159(17) 0.46687(14) 0.25510(13) 0.0362(4) Uani 1 1 d . . . . .
H00L H 0.162339 0.487282 0.189124 0.054 Uiso 1 1 calc R U . . .
H00M H 0.065339 0.518460 0.284769 0.054 Uiso 1 1 calc R U . . .
H00N H 0.149695 0.391603 0.265631 0.054 Uiso 1 1 calc R U . . .
C00N C -0.09839(18) 0.99627(14) 0.29639(14) 0.0402(4) Uani 1 1 d . . . . .
H00O H -0.155598 0.985429 0.256117 0.060 Uiso 1 1 calc R U . . .
H00P H -0.115833 1.075421 0.296781 0.060 Uiso 1 1 calc R U . . .
H00Q H -0.121000 0.966478 0.358697 0.060 Uiso 1 1 calc R U . . .
C00O C -0.11567(18) 0.79501(15) 0.15659(13) 0.0385(4) Uani 1 1 d . . . . .
H00R H -0.059432 0.843776 0.140355 0.046 Uiso 1 1 calc R U . . .
C00P C 0.09145(18) 0.96910(13) 0.16030(13) 0.0371(4) Uani 1 1 d . . . . .
H00S H 0.127250 1.030343 0.154741 0.045 Uiso 1 1 calc R U . . .
H00T H 0.009592 0.993915 0.128392 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.47334(18) 0.66094(15) 0.29248(14) 0.0389(4) Uani 1 1 d . . . . .
H00U H 0.508503 0.665677 0.227043 0.058 Uiso 1 1 calc R U . . .
H00V H 0.547387 0.648986 0.328353 0.058 Uiso 1 1 calc R U . . .
H00W H 0.397938 0.729981 0.308093 0.058 Uiso 1 1 calc R U . . .
C00R C -0.09539(18) 0.66461(14) 0.43719(13) 0.0386(4) Uani 1 1 d . . . . .
H00X H -0.094845 0.636689 0.499461 0.046 Uiso 1 1 calc R U . . .
C00S C 0.5193(2) 0.29036(16) 0.45795(14) 0.0442(4) Uani 1 1 d . . . . .
H00Y H 0.594582 0.236914 0.420728 0.066 Uiso 1 1 calc R U . . .
H00Z H 0.455378 0.254807 0.490792 0.066 Uiso 1 1 calc R U . . .
H010 H 0.556896 0.316533 0.502179 0.066 Uiso 1 1 calc R U . . .
C00U C 0.34838(18) 0.87067(15) 0.10891(14) 0.0415(4) Uani 1 1 d . . . . .
H011 H 0.416437 0.801492 0.086279 0.062 Uiso 1 1 calc R U . . .
H012 H 0.365901 0.880615 0.169046 0.062 Uiso 1 1 calc R U . . .
H013 H 0.355315 0.932807 0.065911 0.062 Uiso 1 1 calc R U . . .
C00W C 0.14323(19) 0.95919(15) 0.32096(14) 0.0415(4) Uani 1 1 d . . . . .
H016 H 0.239765 0.913843 0.303153 0.062 Uiso 1 1 calc R U . . .
H017 H 0.114630 0.940755 0.385561 0.062 Uiso 1 1 calc R U . . .
H018 H 0.132738 1.037578 0.312097 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.0146(2) 0.81986(16) 0.52404(14) 0.0465(5) Uani 1 1 d . . . . .
H01D H -0.032864 0.889385 0.490385 0.070 Uiso 1 1 calc R U . . .
H01E H 0.079795 0.830810 0.557617 0.070 Uiso 1 1 calc R U . . .
H01F H -0.053021 0.796390 0.567374 0.070 Uiso 1 1 calc R U . . .
C010 C -0.0593(2) 0.70390(17) 0.08924(14) 0.0458(4) Uani 1 1 d . . . . .
H01G H -0.067746 0.737420 0.026642 0.069 Uiso 1 1 calc R U . . .
H01H H -0.111958 0.654139 0.103721 0.069 Uiso 1 1 calc R U . . .
H01I H 0.037678 0.661919 0.094312 0.069 Uiso 1 1 calc R U . . .
C011 C -0.2651(2) 0.86658(17) 0.14517(16) 0.0481(5) Uani 1 1 d . . . . .
H01J H -0.267095 0.907873 0.085102 0.072 Uiso 1 1 calc R U . . .
H01K H -0.303645 0.918539 0.193396 0.072 Uiso 1 1 calc R U . . .
H01L H -0.319692 0.818967 0.149733 0.072 Uiso 1 1 calc R U . . .
Li18 Li 0.5332(3) 0.4032(2) 0.0898(2) 0.0371(6) Uani 1 1 d . . . . .
B1 B 0.27714(17) 0.64751(14) 0.18207(13) 0.0287(4) Uani 1 1 d . . . . .
O1_1 O 0.4623(4) 0.2833(3) 0.1172(5) 0.0414(8) Uani 0.847(6) 1 d D U P A 1
C1_1 C 0.4923(5) 0.1906(4) 0.1843(3) 0.0429(9) Uani 0.847(6) 1 d D U P A 1
H1A_1 H 0.493984 0.214546 0.244322 0.052 Uiso 0.847(6) 1 calc R U P A 1
H1B_1 H 0.582653 0.133891 0.164805 0.052 Uiso 0.847(6) 1 calc R U P A 1
C2_1 C 0.3780(3) 0.1446(2) 0.1908(2) 0.0520(7) Uani 0.847(6) 1 d D U P A 1
H2A_1 H 0.299028 0.181278 0.236801 0.062 Uiso 0.847(6) 1 calc R U P A 1
H2B_1 H 0.410979 0.063841 0.206487 0.062 Uiso 0.847(6) 1 calc R U P A 1
C3_1 C 0.3404(4) 0.1723(3) 0.0945(2) 0.0548(8) Uani 0.847(6) 1 d D U P A 1
H3A_1 H 0.404172 0.116811 0.052342 0.066 Uiso 0.847(6) 1 calc R U P A 1
H3B_1 H 0.245065 0.176540 0.093829 0.066 Uiso 0.847(6) 1 calc R U P A 1
C4_1 C 0.3550(6) 0.2844(5) 0.0688(5) 0.0434(9) Uani 0.847(6) 1 d D U P A 1
H4A_1 H 0.380979 0.294976 0.001873 0.052 Uiso 0.847(6) 1 calc R U P A 1
H4B_1 H 0.267665 0.344578 0.088086 0.052 Uiso 0.847(6) 1 calc R U P A 1
O1_2 O 0.441(3) 0.2924(19) 0.123(3) 0.041(2) Uani 0.153(6) 1 d D U P A 2
C1_2 C 0.502(3) 0.184(2) 0.166(2) 0.045(3) Uani 0.153(6) 1 d D U P A 2
H1A_2 H 0.493617 0.187399 0.233068 0.053 Uiso 0.153(6) 1 calc R U P A 2
H1B_2 H 0.600703 0.151632 0.141290 0.053 Uiso 0.153(6) 1 calc R U P A 2
C2_2 C 0.4240(14) 0.1131(10) 0.1456(14) 0.048(2) Uani 0.153(6) 1 d D U P A 2
H2A_2 H 0.472660 0.069216 0.092252 0.058 Uiso 0.153(6) 1 calc R U P A 2
H2B_2 H 0.409326 0.062928 0.199229 0.058 Uiso 0.153(6) 1 calc R U P A 2
C3_2 C 0.2906(14) 0.2007(12) 0.1251(14) 0.048(2) Uani 0.153(6) 1 d D U P A 2
H3A_2 H 0.228622 0.227590 0.182105 0.058 Uiso 0.153(6) 1 calc R U P A 2
H3B_2 H 0.242861 0.172933 0.087918 0.058 Uiso 0.153(6) 1 calc R U P A 2
C4_2 C 0.339(4) 0.291(3) 0.071(3) 0.044(3) Uani 0.153(6) 1 d D U P A 2
H4A_2 H 0.379307 0.271966 0.007542 0.052 Uiso 0.153(6) 1 calc R U P A 2
H4B_2 H 0.262383 0.363304 0.070047 0.052 Uiso 0.153(6) 1 calc R U P A 2
O1_3 O 0.6876(16) 0.3796(14) 0.1520(19) 0.0425(12) Uani 0.690(11) 1 d D U P A 1
C1_3 C 0.7641(7) 0.4533(6) 0.1210(6) 0.0461(14) Uani 0.690(11) 1 d D U P A 1
H1A_3 H 0.702657 0.531745 0.122691 0.055 Uiso 0.690(11) 1 calc R U P A 1
H1B_3 H 0.813235 0.439572 0.058051 0.055 Uiso 0.690(11) 1 calc R U P A 1
C2_3 C 0.8654(7) 0.4234(4) 0.1906(5) 0.0619(13) Uani 0.690(11) 1 d D U P A 1
H2A_3 H 0.820347 0.455534 0.249905 0.074 Uiso 0.690(11) 1 calc R U P A 1
H2B_3 H 0.945415 0.446476 0.166901 0.074 Uiso 0.690(11) 1 calc R U P A 1
C3_3 C 0.9063(5) 0.2952(3) 0.1983(4) 0.0474(11) Uani 0.690(11) 1 d D U P A 1
H3A_3 H 0.962439 0.261616 0.141691 0.057 Uiso 0.690(11) 1 calc R U P A 1
H3B_3 H 0.954850 0.259867 0.251579 0.057 Uiso 0.690(11) 1 calc R U P A 1
C4_3 C 0.7626(10) 0.2916(9) 0.2117(8) 0.0476(15) Uani 0.690(11) 1 d D U P A 1
H4A_3 H 0.765017 0.219509 0.195707 0.057 Uiso 0.690(11) 1 calc R U P A 1
H4B_3 H 0.719378 0.302438 0.276207 0.057 Uiso 0.690(11) 1 calc R U P A 1
O1_4 O 0.686(4) 0.383(3) 0.153(4) 0.043(2) Uani 0.310(11) 1 d D U P A 2
C1_4 C 0.7514(15) 0.4644(15) 0.1344(15) 0.048(2) Uani 0.310(11) 1 d D U P A 2
H1A_4 H 0.703592 0.525706 0.175081 0.058 Uiso 0.310(11) 1 calc R U P A 2
H1B_4 H 0.748991 0.495225 0.070034 0.058 Uiso 0.310(11) 1 calc R U P A 2
C2_4 C 0.9005(9) 0.4054(8) 0.1525(8) 0.0499(18) Uani 0.310(11) 1 d D U P A 2
H2A_4 H 0.962144 0.374076 0.096607 0.060 Uiso 0.310(11) 1 calc R U P A 2
H2B_4 H 0.935900 0.455223 0.176621 0.060 Uiso 0.310(11) 1 calc R U P A 2
C3_4 C 0.8832(14) 0.3157(11) 0.2239(9) 0.056(2) Uani 0.310(11) 1 d D U P A 2
H3A_4 H 0.968778 0.250026 0.220866 0.067 Uiso 0.310(11) 1 calc R U P A 2
H3B_4 H 0.861869 0.342619 0.285958 0.067 Uiso 0.310(11) 1 calc R U P A 2
C4_4 C 0.766(2) 0.2866(19) 0.2035(19) 0.045(2) Uani 0.310(11) 1 d D U P A 2
H4A_4 H 0.801263 0.221414 0.166555 0.054 Uiso 0.310(11) 1 calc R U P A 2
H4B_4 H 0.710694 0.270323 0.260841 0.054 Uiso 0.310(11) 1 calc R U P A 2


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
S001 B1 1.8039(19) . ?
S001 Li18 2.395(3) . ?
S001 Li18 2.500(3) 2_665 ?
N004 C006 1.393(2) . ?
N004 C009 1.4435(19) . ?
N004 C00A 1.500(2) . ?
C005 C008 1.413(2) . ?
C005 C007 1.414(2) . ?
C005 B1 1.597(2) . ?
C006 B1 1.537(2) . ?
C006 C00G 1.542(2) . ?
C007 C00E 1.393(2) . ?
C007 C00Q 1.509(2) . ?
C008 C00C 1.392(2) . ?
C008 C00M 1.510(2) . ?
C009 C00D 1.410(2) . ?
C009 C00J 1.415(2) . ?
C00A C00N 1.526(2) . ?
C00A C00P 1.533(2) . ?
C00A C00W 1.538(3) . ?
C00B C00D 1.520(2) . ?
C00B C00K 1.530(2) . ?
C00B C00Z 1.534(3) . ?
C00B H00B 1.0000 . ?
C00C C00H 1.392(3) . ?
C00C H00C 0.9500 . ?
C00D C00R 1.402(2) . ?
C00E C00H 1.392(2) . ?
C00E H00E 0.9500 . ?
C00F C00I 1.377(3) . ?
C00F C00J 1.396(2) . ?
C00F H00F 0.9500 . ?
C00G C00L 1.540(3) . ?
C00G C00U 1.540(2) . ?
C00G C00P 1.546(2) . ?
C00H C00S 1.511(2) . ?
C00I C00R 1.379(3) . ?
C00I H00I 0.9500 . ?
C00J C00O 1.516(3) . ?
C00K H00A 0.9800 . ?
C00K H00D 0.9800 . ?
C00K H00G 0.9800 . ?
C00L H00H 0.9800 . ?
C00L H00J 0.9800 . ?
C00L H00K 0.9800 . ?
C00M H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00O C010 1.533(3) . ?
C00O C011 1.537(2) . ?
C00O H00R 1.0000 . ?
C00P H00S 0.9900 . ?
C00P H00T 0.9900 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00Q H00W 0.9800 . ?
C00R H00X 0.9500 . ?
C00S H00Y 0.9800 . ?
C00S H00Z 0.9800 . ?
C00S H010 0.9800 . ?
C00U H011 0.9800 . ?
C00U H012 0.9800 . ?
C00U H013 0.9800 . ?
C00W H016 0.9800 . ?
C00W H017 0.9800 . ?
C00W H018 0.9800 . ?
C00Z H01D 0.9800 . ?
C00Z H01E 0.9800 . ?
C00Z H01F 0.9800 . ?
C010 H01G 0.9800 . ?
C010 H01H 0.9800 . ?
C010 H01I 0.9800 . ?
C011 H01J 0.9800 . ?
C011 H01K 0.9800 . ?
C011 H01L 0.9800 . ?
Li18 O1_3 1.927(11) . ?
Li18 O1_4 1.93(2) . ?
Li18 O1_1 1.936(5) . ?
Li18 O1_2 1.99(2) . ?
Li18 Li18 3.405(6) 2_665 ?
O1_1 C1_1 1.440(4) . ?
O1_1 C4_1 1.443(4) . ?
C1_1 C2_1 1.515(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.519(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.517(5) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C1_2 1.440(15) . ?
O1_2 C4_2 1.442(15) . ?
C1_2 C2_2 1.530(14) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.504(13) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.528(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C4_3 1.432(7) . ?
O1_3 C1_3 1.452(7) . ?
C1_3 C2_3 1.536(7) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.559(6) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.511(7) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C4_4 1.433(13) . ?
O1_4 C1_4 1.441(13) . ?
C1_4 C2_4 1.534(13) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.512(12) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.508(13) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 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
B1 S001 Li18 116.42(10) . . ?
B1 S001 Li18 154.31(9) . 2_665 ?
Li18 S001 Li18 88.15(10) . 2_665 ?
C006 N004 C009 121.23(13) . . ?
C006 N004 C00A 112.26(12) . . ?
C009 N004 C00A 122.21(13) . . ?
C008 C005 C007 116.53(15) . . ?
C008 C005 B1 124.60(15) . . ?
C007 C005 B1 117.57(13) . . ?
N004 C006 B1 123.92(14) . . ?
N004 C006 C00G 108.89(13) . . ?
B1 C006 C00G 126.53(14) . . ?
C00E C007 C005 121.20(15) . . ?
C00E C007 C00Q 118.55(15) . . ?
C005 C007 C00Q 120.22(15) . . ?
C00C C008 C005 121.03(15) . . ?
C00C C008 C00M 119.24(14) . . ?
C005 C008 C00M 119.73(15) . . ?
C00D C009 C00J 120.20(15) . . ?
C00D C009 N004 120.99(15) . . ?
C00J C009 N004 118.80(15) . . ?
N004 C00A C00N 112.44(13) . . ?
N004 C00A C00P 101.48(13) . . ?
C00N C00A C00P 112.21(15) . . ?
N004 C00A C00W 110.35(14) . . ?
C00N C00A C00W 109.55(15) . . ?
C00P C00A C00W 110.61(14) . . ?
C00D C00B C00K 112.22(14) . . ?
C00D C00B C00Z 111.11(15) . . ?
C00K C00B C00Z 108.64(15) . . ?
C00D C00B H00B 108.3 . . ?
C00K C00B H00B 108.3 . . ?
C00Z C00B H00B 108.3 . . ?
C00H C00C C008 122.04(15) . . ?
C00H C00C H00C 119.0 . . ?
C008 C00C H00C 119.0 . . ?
C00R C00D C009 118.65(16) . . ?
C00R C00D C00B 118.06(16) . . ?
C009 C00D C00B 123.28(15) . . ?
C00H C00E C007 121.81(16) . . ?
C00H C00E H00E 119.1 . . ?
C007 C00E H00E 119.1 . . ?
C00I C00F C00J 121.72(17) . . ?
C00I C00F H00F 119.1 . . ?
C00J C00F H00F 119.1 . . ?
C00L C00G C00U 107.03(15) . . ?
C00L C00G C006 113.57(14) . . ?
C00U C00G C006 111.52(14) . . ?
C00L C00G C00P 109.86(15) . . ?
C00U C00G C00P 112.04(14) . . ?
C006 C00G C00P 102.91(13) . . ?
C00E C00H C00C 117.24(15) . . ?
C00E C00H C00S 121.29(16) . . ?
C00C C00H C00S 121.45(16) . . ?
C00F C00I C00R 119.69(16) . . ?
C00F C00I H00I 120.2 . . ?
C00R C00I H00I 120.2 . . ?
C00F C00J C009 118.44(17) . . ?
C00F C00J C00O 117.84(16) . . ?
C009 C00J C00O 123.70(15) . . ?
C00B C00K H00A 109.5 . . ?
C00B C00K H00D 109.5 . . ?
H00A C00K H00D 109.5 . . ?
C00B C00K H00G 109.5 . . ?
H00A C00K H00G 109.5 . . ?
H00D C00K H00G 109.5 . . ?
C00G C00L H00H 109.5 . . ?
C00G C00L H00J 109.5 . . ?
H00H C00L H00J 109.5 . . ?
C00G C00L H00K 109.5 . . ?
H00H C00L H00K 109.5 . . ?
H00J C00L H00K 109.5 . . ?
C008 C00M H00L 109.5 . . ?
C008 C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
C008 C00M H00N 109.5 . . ?
H00L C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C00A C00N H00O 109.5 . . ?
C00A C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00A C00N H00Q 109.5 . . ?
H00O C00N H00Q 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
C00J C00O C010 111.80(15) . . ?
C00J C00O C011 112.22(16) . . ?
C010 C00O C011 110.21(16) . . ?
C00J C00O H00R 107.5 . . ?
C010 C00O H00R 107.5 . . ?
C011 C00O H00R 107.5 . . ?
C00A C00P C00G 107.44(13) . . ?
C00A C00P H00S 110.2 . . ?
C00G C00P H00S 110.2 . . ?
C00A C00P H00T 110.2 . . ?
C00G C00P H00T 110.2 . . ?
H00S C00P H00T 108.5 . . ?
C007 C00Q H00U 109.5 . . ?
C007 C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C007 C00Q H00W 109.5 . . ?
H00U C00Q H00W 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
C00I C00R C00D 121.27(18) . . ?
C00I C00R H00X 119.4 . . ?
C00D C00R H00X 119.4 . . ?
C00H C00S H00Y 109.5 . . ?
C00H C00S H00Z 109.5 . . ?
H00Y C00S H00Z 109.5 . . ?
C00H C00S H010 109.5 . . ?
H00Y C00S H010 109.5 . . ?
H00Z C00S H010 109.5 . . ?
C00G C00U H011 109.5 . . ?
C00G C00U H012 109.5 . . ?
H011 C00U H012 109.5 . . ?
C00G C00U H013 109.5 . . ?
H011 C00U H013 109.5 . . ?
H012 C00U H013 109.5 . . ?
C00A C00W H016 109.5 . . ?
C00A C00W H017 109.5 . . ?
H016 C00W H017 109.5 . . ?
C00A C00W H018 109.5 . . ?
H016 C00W H018 109.5 . . ?
H017 C00W H018 109.5 . . ?
C00B C00Z H01D 109.5 . . ?
C00B C00Z H01E 109.5 . . ?
H01D C00Z H01E 109.5 . . ?
C00B C00Z H01F 109.5 . . ?
H01D C00Z H01F 109.5 . . ?
H01E C00Z H01F 109.5 . . ?
C00O C010 H01G 109.5 . . ?
C00O C010 H01H 109.5 . . ?
H01G C010 H01H 109.5 . . ?
C00O C010 H01I 109.5 . . ?
H01G C010 H01I 109.5 . . ?
H01H C010 H01I 109.5 . . ?
C00O C011 H01J 109.5 . . ?
C00O C011 H01K 109.5 . . ?
H01J C011 H01K 109.5 . . ?
C00O C011 H01L 109.5 . . ?
H01J C011 H01L 109.5 . . ?
H01K C011 H01L 109.5 . . ?
O1_3 Li18 O1_1 112.5(4) . . ?
O1_4 Li18 O1_2 116.3(12) . . ?
O1_3 Li18 S001 117.0(6) . . ?
O1_4 Li18 S001 115.7(14) . . ?
O1_1 Li18 S001 118.36(18) . . ?
O1_2 Li18 S001 112.5(8) . . ?
O1_3 Li18 S001 104.4(8) . 2_665 ?
O1_1 Li18 S001 109.3(3) . 2_665 ?
S001 Li18 S001 91.85(10) . 2_665 ?
O1_3 Li18 Li18 120.1(4) . 2_665 ?
O1_4 Li18 Li18 119.5(9) . 2_665 ?
O1_1 Li18 Li18 125.2(3) . 2_665 ?
O1_2 Li18 Li18 123.5(11) . 2_665 ?
S001 Li18 Li18 47.19(7) . 2_665 ?
S001 Li18 Li18 44.66(8) 2_665 2_665 ?
C006 B1 C005 125.00(15) . . ?
C006 B1 S001 122.12(13) . . ?
C005 B1 S001 112.36(11) . . ?
C1_1 O1_1 C4_1 110.3(3) . . ?
C1_1 O1_1 Li18 130.9(4) . . ?
C4_1 O1_1 Li18 118.7(4) . . ?
O1_1 C1_1 C2_1 105.9(3) . . ?
O1_1 C1_1 H1A_1 110.6 . . ?
C2_1 C1_1 H1A_1 110.6 . . ?
O1_1 C1_1 H1B_1 110.6 . . ?
C2_1 C1_1 H1B_1 110.6 . . ?
H1A_1 C1_1 H1B_1 108.7 . . ?
C1_1 C2_1 C3_1 101.9(2) . . ?
C1_1 C2_1 H2A_1 111.4 . . ?
C3_1 C2_1 H2A_1 111.4 . . ?
C1_1 C2_1 H2B_1 111.4 . . ?
C3_1 C2_1 H2B_1 111.4 . . ?
H2A_1 C2_1 H2B_1 109.2 . . ?
C4_1 C3_1 C2_1 102.8(3) . . ?
C4_1 C3_1 H3A_1 111.2 . . ?
C2_1 C3_1 H3A_1 111.2 . . ?
C4_1 C3_1 H3B_1 111.2 . . ?
C2_1 C3_1 H3B_1 111.2 . . ?
H3A_1 C3_1 H3B_1 109.1 . . ?
O1_1 C4_1 C3_1 105.0(3) . . ?
O1_1 C4_1 H4A_1 110.7 . . ?
C3_1 C4_1 H4A_1 110.7 . . ?
O1_1 C4_1 H4B_1 110.7 . . ?
C3_1 C4_1 H4B_1 110.7 . . ?
H4A_1 C4_1 H4B_1 108.8 . . ?
C1_2 O1_2 C4_2 109.1(15) . . ?
C1_2 O1_2 Li18 124.8(17) . . ?
C4_2 O1_2 Li18 121(2) . . ?
O1_2 C1_2 C2_2 106.8(13) . . ?
O1_2 C1_2 H1A_2 110.4 . . ?
C2_2 C1_2 H1A_2 110.4 . . ?
O1_2 C1_2 H1B_2 110.4 . . ?
C2_2 C1_2 H1B_2 110.4 . . ?
H1A_2 C1_2 H1B_2 108.6 . . ?
C3_2 C2_2 C1_2 101.2(12) . . ?
C3_2 C2_2 H2A_2 111.5 . . ?
C1_2 C2_2 H2A_2 111.5 . . ?
C3_2 C2_2 H2B_2 111.5 . . ?
C1_2 C2_2 H2B_2 111.5 . . ?
H2A_2 C2_2 H2B_2 109.3 . . ?
C2_2 C3_2 C4_2 102.2(14) . . ?
C2_2 C3_2 H3A_2 111.3 . . ?
C4_2 C3_2 H3A_2 111.3 . . ?
C2_2 C3_2 H3B_2 111.3 . . ?
C4_2 C3_2 H3B_2 111.3 . . ?
H3A_2 C3_2 H3B_2 109.2 . . ?
O1_2 C4_2 C3_2 101.9(15) . . ?
O1_2 C4_2 H4A_2 111.4 . . ?
C3_2 C4_2 H4A_2 111.4 . . ?
O1_2 C4_2 H4B_2 111.4 . . ?
C3_2 C4_2 H4B_2 111.4 . . ?
H4A_2 C4_2 H4B_2 109.3 . . ?
C4_3 O1_3 C1_3 109.2(6) . . ?
C4_3 O1_3 Li18 133.8(7) . . ?
C1_3 O1_3 Li18 115.7(8) . . ?
O1_3 C1_3 C2_3 102.7(7) . . ?
O1_3 C1_3 H1A_3 111.2 . . ?
C2_3 C1_3 H1A_3 111.2 . . ?
O1_3 C1_3 H1B_3 111.2 . . ?
C2_3 C1_3 H1B_3 111.2 . . ?
H1A_3 C1_3 H1B_3 109.1 . . ?
C1_3 C2_3 C3_3 99.2(5) . . ?
C1_3 C2_3 H2A_3 111.9 . . ?
C3_3 C2_3 H2A_3 111.9 . . ?
C1_3 C2_3 H2B_3 111.9 . . ?
C3_3 C2_3 H2B_3 111.9 . . ?
H2A_3 C2_3 H2B_3 109.6 . . ?
C4_3 C3_3 C2_3 97.5(6) . . ?
C4_3 C3_3 H3A_3 112.3 . . ?
C2_3 C3_3 H3A_3 112.3 . . ?
C4_3 C3_3 H3B_3 112.3 . . ?
C2_3 C3_3 H3B_3 112.3 . . ?
H3A_3 C3_3 H3B_3 109.9 . . ?
O1_3 C4_3 C3_3 106.0(7) . . ?
O1_3 C4_3 H4A_3 110.5 . . ?
C3_3 C4_3 H4A_3 110.5 . . ?
O1_3 C4_3 H4B_3 110.5 . . ?
C3_3 C4_3 H4B_3 110.5 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
C4_4 O1_4 C1_4 111.1(13) . . ?
C4_4 O1_4 Li18 129.5(19) . . ?
C1_4 O1_4 Li18 118.2(16) . . ?
O1_4 C1_4 C2_4 106.6(13) . . ?
O1_4 C1_4 H1A_4 110.4 . . ?
C2_4 C1_4 H1A_4 110.4 . . ?
O1_4 C1_4 H1B_4 110.4 . . ?
C2_4 C1_4 H1B_4 110.4 . . ?
H1A_4 C1_4 H1B_4 108.6 . . ?
C3_4 C2_4 C1_4 100.3(10) . . ?
C3_4 C2_4 H2A_4 111.7 . . ?
C1_4 C2_4 H2A_4 111.7 . . ?
C3_4 C2_4 H2B_4 111.7 . . ?
C1_4 C2_4 H2B_4 111.7 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C4_4 C3_4 C2_4 107.1(11) . . ?
C4_4 C3_4 H3A_4 110.3 . . ?
C2_4 C3_4 H3A_4 110.3 . . ?
C4_4 C3_4 H3B_4 110.3 . . ?
C2_4 C3_4 H3B_4 110.3 . . ?
H3A_4 C3_4 H3B_4 108.6 . . ?
O1_4 C4_4 C3_4 104.7(13) . . ?
O1_4 C4_4 H4A_4 110.8 . . ?
C3_4 C4_4 H4A_4 110.8 . . ?
O1_4 C4_4 H4B_4 110.8 . . ?
C3_4 C4_4 H4B_4 110.8 . . ?
H4A_4 C4_4 H4B_4 108.9 . . ?

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
C009 N004 C006 B1 -44.5(2) . . . . ?
C00A N004 C006 B1 158.35(15) . . . . ?
C009 N004 C006 C00G 144.36(15) . . . . ?
C00A N004 C006 C00G -12.83(18) . . . . ?
C008 C005 C007 C00E 3.3(2) . . . . ?
B1 C005 C007 C00E -164.33(15) . . . . ?
C008 C005 C007 C00Q -179.02(15) . . . . ?
B1 C005 C007 C00Q 13.4(2) . . . . ?
C007 C005 C008 C00C -3.4(2) . . . . ?
B1 C005 C008 C00C 163.23(15) . . . . ?
C007 C005 C008 C00M 176.02(15) . . . . ?
B1 C005 C008 C00M -17.4(2) . . . . ?
C006 N004 C009 C00D 116.60(18) . . . . ?
C00A N004 C009 C00D -88.49(19) . . . . ?
C006 N004 C009 C00J -64.2(2) . . . . ?
C00A N004 C009 C00J 90.69(19) . . . . ?
C006 N004 C00A C00N 144.43(15) . . . . ?
C009 N004 C00A C00N -12.5(2) . . . . ?
C006 N004 C00A C00P 24.35(17) . . . . ?
C009 N004 C00A C00P -132.58(16) . . . . ?
C006 N004 C00A C00W -92.93(17) . . . . ?
C009 N004 C00A C00W 110.14(17) . . . . ?
C005 C008 C00C C00H 0.3(3) . . . . ?
C00M C008 C00C C00H -179.09(16) . . . . ?
C00J C009 C00D C00R 1.3(2) . . . . ?
N004 C009 C00D C00R -179.54(14) . . . . ?
C00J C009 C00D C00B -177.63(15) . . . . ?
N004 C009 C00D C00B 1.5(2) . . . . ?
C00K C00B C00D C00R 47.7(2) . . . . ?
C00Z C00B C00D C00R -74.2(2) . . . . ?
C00K C00B C00D C009 -133.38(16) . . . . ?
C00Z C00B C00D C009 104.76(19) . . . . ?
C005 C007 C00E C00H -0.1(3) . . . . ?
C00Q C007 C00E C00H -177.81(17) . . . . ?
N004 C006 C00G C00L -123.19(15) . . . . ?
B1 C006 C00G C00L 65.9(2) . . . . ?
N004 C006 C00G C00U 115.78(16) . . . . ?
B1 C006 C00G C00U -55.1(2) . . . . ?
N004 C006 C00G C00P -4.49(18) . . . . ?
B1 C006 C00G C00P -175.38(16) . . . . ?
C007 C00E C00H C00C -3.1(3) . . . . ?
C007 C00E C00H C00S 175.30(17) . . . . ?
C008 C00C C00H C00E 2.9(3) . . . . ?
C008 C00C C00H C00S -175.42(16) . . . . ?
C00J C00F C00I C00R 0.8(3) . . . . ?
C00I C00F C00J C009 0.5(3) . . . . ?
C00I C00F C00J C00O -177.80(16) . . . . ?
C00D C009 C00J C00F -1.6(2) . . . . ?
N004 C009 C00J C00F 179.25(14) . . . . ?
C00D C009 C00J C00O 176.65(15) . . . . ?
N004 C009 C00J C00O -2.5(2) . . . . ?
C00F C00J C00O C010 -73.8(2) . . . . ?
C009 C00J C00O C010 108.03(19) . . . . ?
C00F C00J C00O C011 50.7(2) . . . . ?
C009 C00J C00O C011 -127.55(18) . . . . ?
N004 C00A C00P C00G -26.12(17) . . . . ?
C00N C00A C00P C00G -146.36(15) . . . . ?
C00W C00A C00P C00G 90.98(16) . . . . ?
C00L C00G C00P C00A 140.71(15) . . . . ?
C00U C00G C00P C00A -100.47(17) . . . . ?
C006 C00G C00P C00A 19.45(18) . . . . ?
C00F C00I C00R C00D -1.1(3) . . . . ?
C009 C00D C00R C00I 0.0(3) . . . . ?
C00B C00D C00R C00I 179.02(16) . . . . ?
N004 C006 B1 C005 -24.1(2) . . . . ?
C00G C006 B1 C005 145.50(16) . . . . ?
N004 C006 B1 S001 164.86(13) . . . . ?
C00G C006 B1 S001 -25.5(2) . . . . ?
C008 C005 B1 C006 113.39(18) . . . . ?
C007 C005 B1 C006 -80.1(2) . . . . ?
C008 C005 B1 S001 -74.82(18) . . . . ?
C007 C005 B1 S001 91.67(16) . . . . ?
Li18 S001 B1 C006 171.15(13) . . . . ?
Li18 S001 B1 C006 9.4(3) 2_665 . . . ?
Li18 S001 B1 C005 -0.92(15) . . . . ?
Li18 S001 B1 C005 -162.63(18) 2_665 . . . ?
C4_1 O1_1 C1_1 C2_1 -11.6(6) . . . . ?
Li18 O1_1 C1_1 C2_1 164.5(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 30.4(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -37.1(4) . . . . ?
C1_1 O1_1 C4_1 C3_1 -12.3(6) . . . . ?
Li18 O1_1 C4_1 C3_1 171.1(4) . . . . ?
C2_1 C3_1 C4_1 O1_1 31.0(5) . . . . ?
C4_2 O1_2 C1_2 C2_2 -5(4) . . . . ?
Li18 O1_2 C1_2 C2_2 -159(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 -22(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 39(3) . . . . ?
C1_2 O1_2 C4_2 C3_2 29(4) . . . . ?
Li18 O1_2 C4_2 C3_2 -176(3) . . . . ?
C2_2 C3_2 C4_2 O1_2 -43(3) . . . . ?
C4_3 O1_3 C1_3 C2_3 -18(2) . . . . ?
Li18 O1_3 C1_3 C2_3 173.1(14) . . . . ?
O1_3 C1_3 C2_3 C3_3 41.3(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 -48.3(9) . . . . ?
C1_3 O1_3 C4_3 C3_3 -14(2) . . . . ?
Li18 O1_3 C4_3 C3_3 152(2) . . . . ?
C2_3 C3_3 C4_3 O1_3 39.3(16) . . . . ?
C4_4 O1_4 C1_4 C2_4 15(5) . . . . ?
Li18 O1_4 C1_4 C2_4 -153(3) . . . . ?
O1_4 C1_4 C2_4 C3_4 -28(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 31(2) . . . . ?
C1_4 O1_4 C4_4 C3_4 5(5) . . . . ?
Li18 O1_4 C4_4 C3_4 172(4) . . . . ?
C2_4 C3_4 C4_4 O1_4 -24(4) . . . . ?



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

data_Li2(1-S)
_database_code_depnum_ccdc_archive 'CCDC 2392203'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_creation_date             2023-07-24
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C70 H108 B2 Li4 N2 O3 S2'
_chemical_formula_sum            'C70 H108 B2 Li4 N2 O3 S2'
_chemical_formula_weight         1139.08
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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'


_cell_length_a                   10.65140(10)
_cell_length_b                   21.0348(2)
_cell_length_c                   16.8392(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.0250(10)
_cell_angle_gamma                90
_cell_volume                     3626.22(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37160
_cell_measurement_theta_min      2.7240
_cell_measurement_theta_max      73.8920

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.1100
-1 -1 -1 0.0937
0 1 0 0.0796
2 0 -1 0.1275
-2 0 1 0.1103
0 1 2 0.0523
0 1 1 0.0545
0 -1 -1 0.0342
0 1 -2 0.0694
0 -1 2 0.0323
0 1 -1 0.0731
-1 2 0 0.1061
0 2 1 0.0593
-1 -1 2 0.0895
2 2 -1 0.1363
2 -1 -1 0.1351
1 1 0 0.1247
-1 -1 0 0.0941
1 2 -2 0.1175
-1 1 2 0.0817

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     48.00 135.00   0.50    0.20    --   84.34  15.00  60.00  174
  2  ω     34.00  84.00   0.50    0.20    --   76.32 -95.00-120.00  100
  3  ω     31.00  93.00   0.50    0.20    --   76.32-112.00-180.00  124
  4  ω     38.00 109.00   0.50    0.20    --   58.45  15.00   0.00  142
  5  ω    -97.00 -22.00   0.50    0.20    --  -69.54 126.00-180.00  150
  6  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00  30.00  122
  7  ω     16.00  66.00   0.50    0.20    --   58.45 -95.00 -60.00  100
  8  ω     48.00 135.00   0.50    0.20    --   84.34  15.00 120.00  174
  9  ω     34.00  84.00   0.50    0.20    --   76.32 -95.00 -60.00  100
 10  ω     40.00 127.00   0.50    0.20    --   76.32  15.00-150.00  174
 11  ω    -97.00 -22.00   0.50    0.20    --  -69.54 126.00 120.00  150
 12  ω     24.00  99.00   0.50    0.20    --   71.26-126.00 150.00  150
 13  ω     39.00  93.00   0.50    0.20    --   84.34-112.00  60.00  108
 14  ω   -127.00 -40.00   0.50    0.20    --  -76.37 -15.00 -90.00  174
 15  ω     16.00  66.00   0.50    0.20    --   58.45 -95.00-150.00  100
 16  ω     38.00 109.00   0.50    0.20    --   58.45  15.00 -60.00  142
 17  ω   -127.00 -40.00   0.50    0.20    --  -76.37 -15.00   0.00  174
 18  ω     34.00  84.00   0.50    0.20    --   76.32 -95.00   0.00  100
 19  ω     31.00  93.00   0.50    0.20    --   76.32-112.00-120.00  124
 20  ω     39.00  93.00   0.50    0.20    --   84.34-112.00 120.00  108
 21  ω     48.00 135.00   0.50    0.20    --   84.34  15.00-120.00  174
 22  ω   -120.00 -34.00   0.50    0.20    --  -69.54 -15.00  90.00  172
 23  ω   -110.00 -31.00   0.50    0.20    --  -60.16 -15.00  30.00  158
 24  ω    -92.00 -31.00   0.50    0.20    --  -76.37 112.00 -30.00  122
 25  ω     48.00 135.00   0.50    0.20    --   84.34  15.00 -30.00  174
 26  ω     16.00  66.00   0.50    0.20    --   58.45 -95.00 -30.00  100
 27  ω     16.00  66.00   0.50    0.20    --   58.45 -95.00  90.00  100
 28  ω     31.00  93.00   0.50    0.20    --   76.32-112.00   0.00  124
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1339847000
_diffrn_orient_matrix_UB_12      -0.0330828000
_diffrn_orient_matrix_UB_13      0.0180466000
_diffrn_orient_matrix_UB_21      0.0128395000
_diffrn_orient_matrix_UB_22      0.0029626000
_diffrn_orient_matrix_UB_23      0.0933558000
_diffrn_orient_matrix_UB_31      -0.0672286000
_diffrn_orient_matrix_UB_32      -0.0652578000
_diffrn_orient_matrix_UB_33      -0.0049660000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            57318
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         74.810
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             12842
_reflns_number_gt                12591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_max     0.746
_reflns_Friedel_fraction_full    0.816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences. Completness statistics refer to single and composite reflections 
 containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
 Refined as a 2-component inversion twin. The BASF parameter was refined to 
 43.5%. The unit cell contains solvent molecules which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0469P)²+0.5862P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.435(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12842
_refine_ls_number_parameters     909
_refine_ls_number_restraints     781
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.030
_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_
_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_1 Li 0.7627(3) 0.44327(18) 0.49338(19) 0.0258(7) Uani 1 1 d . . . . .
B2_1 B 0.54821(19) 0.43583(11) 0.42179(13) 0.0212(4) Uani 1 1 d . . . . .
Li4_1 Li 0.5193(3) 0.41398(19) 0.25098(19) 0.0288(8) Uani 1 1 d . . . . .
Li5_1 Li 0.5170(4) 0.5432(2) 0.2618(2) 0.0345(8) Uani 1 1 d . . . . .
S6_1 S 0.38561(4) 0.48597(2) 0.15098(2) 0.02214(10) Uani 1 1 d . . . . .
B7_1 B 0.4876(2) 0.45292(11) 0.08395(13) 0.0214(4) Uani 1 1 d . . . . .
Li8_1 Li 0.2711(3) 0.45640(17) 0.0163(2) 0.0250(7) Uani 1 1 d . . . . .
S3_1 S 0.65005(4) 0.47752(2) 0.36052(2) 0.02254(10) Uani 1 1 d . . . . .
C1_2 C 0.45807(18) 0.37910(10) 0.37200(11) 0.0227(4) Uani 1 1 d . . . . .
C2_2 C 0.51462(19) 0.31941(10) 0.36132(11) 0.0245(4) Uani 1 1 d . . . . .
C3_2 C 0.65944(19) 0.30765(11) 0.39575(13) 0.0290(4) Uani 1 1 d . . . . .
H01W_2 H 0.680198 0.264469 0.381554 0.043 Uiso 1 1 calc R U . . .
H01X_2 H 0.684035 0.312418 0.455973 0.043 Uiso 1 1 calc R U . . .
H01Y_2 H 0.708004 0.338449 0.372055 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.4379(2) 0.26970(10) 0.31900(12) 0.0273(4) Uani 1 1 d . . . . .
H4_2 H 0.478373 0.230375 0.313318 0.033 Uiso 1 1 calc R U . . .
C5_2 C 0.3041(2) 0.27607(10) 0.28499(11) 0.0276(4) Uani 1 1 d . . . . .
C6_2 C 0.2229(2) 0.21984(11) 0.24378(14) 0.0362(5) Uani 1 1 d . . . . .
H026_2 H 0.267330 0.198261 0.207607 0.054 Uiso 1 1 calc R U . . .
H027_2 H 0.137107 0.234796 0.210967 0.054 Uiso 1 1 calc R U . . .
H028_2 H 0.211707 0.190121 0.286127 0.054 Uiso 1 1 calc R U . . .
C7_2 C 0.24896(19) 0.33485(10) 0.29174(12) 0.0265(4) Uani 1 1 d . . . . .
H7_2 H 0.157996 0.340619 0.267353 0.032 Uiso 1 1 calc R U . . .
C8_2 C 0.32261(18) 0.38587(10) 0.33318(11) 0.0239(4) Uani 1 1 d . . . . .
C9_2 C 0.25561(19) 0.44870(11) 0.33432(12) 0.0273(4) Uani 1 1 d . . . . .
H00I_2 H 0.298500 0.471512 0.385339 0.041 Uiso 1 1 calc R U . . .
H00J_2 H 0.163709 0.441397 0.331779 0.041 Uiso 1 1 calc R U . . .
H00K_2 H 0.260967 0.474109 0.286586 0.041 Uiso 1 1 calc R U . . .
C1_3 C 0.56675(17) 0.44973(10) 0.50969(11) 0.0214(4) Uani 1 1 d . . . . .
N2_3 N 0.66249(14) 0.49716(8) 0.55901(9) 0.0217(3) Uani 1 1 d . . . . .
C3_3 C 0.68543(17) 0.48203(11) 0.64997(10) 0.0255(4) Uani 1 1 d . . . . .
C4_3 C 0.70549(19) 0.54020(11) 0.70628(11) 0.0295(4) Uani 1 1 d . . . . .
H02F_3 H 0.712481 0.526689 0.763036 0.044 Uiso 1 1 calc R U . . .
H02G_3 H 0.631030 0.569090 0.687377 0.044 Uiso 1 1 calc R U . . .
H02H_3 H 0.785858 0.562156 0.704582 0.044 Uiso 1 1 calc R U . . .
C5_3 C 0.8050(2) 0.43870(12) 0.67956(12) 0.0328(5) Uani 1 1 d . . . . .
H02L_3 H 0.809629 0.422625 0.734915 0.049 Uiso 1 1 calc R U . . .
H02M_3 H 0.884367 0.462911 0.681371 0.049 Uiso 1 1 calc R U . . .
H02N_3 H 0.797476 0.402888 0.641309 0.049 Uiso 1 1 calc R U . . .
C6_3 C 0.56005(19) 0.44703(11) 0.65227(12) 0.0277(4) Uani 1 1 d . . . . .
H01A_3 H 0.493854 0.477795 0.659674 0.033 Uiso 1 1 calc R U . . .
H01B_3 H 0.578720 0.416599 0.698915 0.033 Uiso 1 1 calc R U . . .
C7_3 C 0.50890(18) 0.41144(10) 0.56990(12) 0.0254(4) Uani 1 1 d . . . . .
C8_3 C 0.35876(19) 0.40936(12) 0.54729(13) 0.0323(5) Uani 1 1 d . . . . .
H01Q_3 H 0.331260 0.387095 0.590803 0.048 Uiso 1 1 calc R U . . .
H01R_3 H 0.325107 0.386822 0.494766 0.048 Uiso 1 1 calc R U . . .
H01S_3 H 0.324302 0.452819 0.541905 0.048 Uiso 1 1 calc R U . . .
C9_3 C 0.5531(2) 0.34154(11) 0.57771(13) 0.0329(5) Uani 1 1 d . . . . .
H01T_3 H 0.521144 0.320538 0.620307 0.049 Uiso 1 1 calc R U . . .
H01U_3 H 0.648737 0.339615 0.593122 0.049 Uiso 1 1 calc R U . . .
H01V_3 H 0.517630 0.319934 0.524685 0.049 Uiso 1 1 calc R U . . .
C1_4 C 0.66260(17) 0.56438(10) 0.53956(11) 0.0222(4) Uani 1 1 d . . . . .
C2_4 C 0.55101(18) 0.60368(10) 0.52210(11) 0.0243(4) Uani 1 1 d . . . . .
C3_4 C 0.41322(18) 0.57907(10) 0.51076(12) 0.0269(4) Uani 1 1 d . . . . .
H3_4 H 0.416588 0.531558 0.511738 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.3552(2) 0.60117(12) 0.58019(14) 0.0361(5) Uani 1 1 d . . . . .
H020_4 H 0.269429 0.581417 0.572922 0.054 Uiso 1 1 calc R U . . .
H021_4 H 0.345628 0.647527 0.578111 0.054 Uiso 1 1 calc R U . . .
H022_4 H 0.413530 0.588660 0.633790 0.054 Uiso 1 1 calc R U . . .
C5_4 C 0.3236(2) 0.59974(12) 0.42722(14) 0.0357(5) Uani 1 1 d . . . . .
H02I_4 H 0.237510 0.580042 0.418888 0.054 Uiso 1 1 calc R U . . .
H02J_4 H 0.361340 0.586312 0.383039 0.054 Uiso 1 1 calc R U . . .
H02K_4 H 0.314363 0.646111 0.426181 0.054 Uiso 1 1 calc R U . . .
C6_4 C 0.5643(2) 0.66954(10) 0.51585(12) 0.0280(4) Uani 1 1 d . . . . .
H6_4 H 0.488346 0.695458 0.504366 0.034 Uiso 1 1 calc R U . . .
C7_4 C 0.6849(2) 0.69807(11) 0.52591(13) 0.0311(5) Uani 1 1 d . . . . .
H01O_4 H 0.692734 0.742989 0.523714 0.037 Uiso 1 1 calc R U . . .
C8_4 C 0.7935(2) 0.65941(11) 0.53921(13) 0.0307(5) Uani 1 1 d . . . . .
H8_4 H 0.876348 0.678297 0.544138 0.037 Uiso 1 1 calc R U . . .
C9_4 C 0.78551(18) 0.59351(10) 0.54563(11) 0.0252(4) Uani 1 1 d . . . . .
C10_4 C 0.91239(18) 0.55668(11) 0.55763(12) 0.0289(4) Uani 1 1 d . . . . .
H01P_4 H 0.893126 0.510763 0.564229 0.035 Uiso 1 1 calc R U . . .
C11_4 C 1.0188(2) 0.57727(13) 0.63496(14) 0.0385(5) Uani 1 1 d . . . . .
H02C_4 H 1.094571 0.549094 0.642940 0.058 Uiso 1 1 calc R U . . .
H02D_4 H 0.984722 0.574755 0.683293 0.058 Uiso 1 1 calc R U . . .
H02E_4 H 1.045153 0.621098 0.628035 0.058 Uiso 1 1 calc R U . . .
C12_4 C 0.9632(2) 0.56277(13) 0.48104(13) 0.0346(5) Uani 1 1 d . . . . .
H02R_4 H 1.039169 0.534980 0.487205 0.052 Uiso 1 1 calc R U . . .
H02S_4 H 0.988664 0.606937 0.475279 0.052 Uiso 1 1 calc R U . . .
H02T_4 H 0.894296 0.550280 0.431756 0.052 Uiso 1 1 calc R U . . .
C1_5 C 0.58565(18) 0.39674(10) 0.12703(11) 0.0233(4) Uani 1 1 d . . . . .
C2_5 C 0.53640(19) 0.33423(10) 0.13260(11) 0.0246(4) Uani 1 1 d . . . . .
C3_5 C 0.3924(2) 0.31988(10) 0.09913(13) 0.0285(4) Uani 1 1 d . . . . .
H01F_5 H 0.374541 0.277012 0.116074 0.043 Uiso 1 1 calc R U . . .
H01G_5 H 0.367334 0.322405 0.038675 0.043 Uiso 1 1 calc R U . . .
H01H_5 H 0.341796 0.350920 0.120945 0.043 Uiso 1 1 calc R U . . .
C4_5 C 0.6194(2) 0.28485(10) 0.16880(12) 0.0282(4) Uani 1 1 d . . . . .
H4_5 H 0.583545 0.243787 0.171240 0.034 Uiso 1 1 calc R U . . .
C5_5 C 0.7528(2) 0.29359(11) 0.20144(12) 0.0300(5) Uani 1 1 d . . . . .
C6_5 C 0.8416(2) 0.23812(12) 0.23556(14) 0.0389(5) Uani 1 1 d . . . . .
H02O_5 H 0.804518 0.213358 0.272920 0.058 Uiso 1 1 calc R U . . .
H02P_5 H 0.927975 0.254047 0.265930 0.058 Uiso 1 1 calc R U . . .
H02Q_5 H 0.849875 0.211015 0.189939 0.058 Uiso 1 1 calc R U . . .
C7_5 C 0.8013(2) 0.35496(11) 0.19982(12) 0.0274(4) Uani 1 1 d . . . . .
H7_5 H 0.892001 0.362405 0.223270 0.033 Uiso 1 1 calc R U . . .
C8_5 C 0.72048(18) 0.40605(10) 0.16463(11) 0.0240(4) Uani 1 1 d . . . . .
C9_5 C 0.77967(18) 0.47112(10) 0.16948(12) 0.0288(4) Uani 1 1 d . . . . .
H00A_5 H 0.731654 0.496361 0.121855 0.043 Uiso 1 1 calc R U . . .
H00C_5 H 0.871280 0.467512 0.169202 0.043 Uiso 1 1 calc R U . . .
H00F_5 H 0.774769 0.491992 0.220571 0.043 Uiso 1 1 calc R U . . .
C1_6 C 0.46408(16) 0.47194(9) -0.00276(11) 0.0203(4) Uani 1 1 d . . . . .
N2_6 N 0.36180(14) 0.51892(8) -0.04621(9) 0.0192(3) Uani 1 1 d . . . . .
C3_6 C 0.33793(18) 0.51022(10) -0.13862(11) 0.0230(4) Uani 1 1 d . . . . .
C4_6 C 0.31024(19) 0.57174(10) -0.18858(11) 0.0262(4) Uani 1 1 d . . . . .
H01L_6 H 0.303687 0.562613 -0.246657 0.039 Uiso 1 1 calc R U . . .
H01M_6 H 0.381435 0.602000 -0.166923 0.039 Uiso 1 1 calc R U . . .
H01N_6 H 0.227834 0.590098 -0.184229 0.039 Uiso 1 1 calc R U . . .
C5_6 C 0.22353(19) 0.46472(10) -0.17174(12) 0.0284(4) Uani 1 1 d . . . . .
H017_6 H 0.219505 0.452710 -0.228625 0.043 Uiso 1 1 calc R U . . .
H018_6 H 0.141854 0.485728 -0.170755 0.043 Uiso 1 1 calc R U . . .
H019_6 H 0.235882 0.426540 -0.137086 0.043 Uiso 1 1 calc R U . . .
C6_6 C 0.46659(18) 0.48121(11) -0.14569(11) 0.0266(4) Uani 1 1 d . . . . .
H00G_6 H 0.528173 0.515302 -0.150468 0.032 Uiso 1 1 calc R U . . .
H00H_6 H 0.450287 0.453943 -0.195424 0.032 Uiso 1 1 calc R U . . .
C7_6 C 0.52470(19) 0.44148(10) -0.06758(11) 0.0244(4) Uani 1 1 d . . . . .
C8_6 C 0.67474(19) 0.44420(11) -0.04587(13) 0.0307(5) Uani 1 1 d . . . . .
H01I_6 H 0.703613 0.429409 -0.093146 0.046 Uiso 1 1 calc R U . . .
H01J_6 H 0.712141 0.416860 0.001934 0.046 Uiso 1 1 calc R U . . .
H01K_6 H 0.704010 0.488073 -0.032564 0.046 Uiso 1 1 calc R U . . .
C9_6 C 0.4887(2) 0.37062(11) -0.08296(13) 0.0314(5) Uani 1 1 d . . . . .
H01Z_6 H 0.522831 0.354594 -0.127561 0.047 Uiso 1 1 calc R U . . .
H010_6 H 0.393481 0.365926 -0.098696 0.047 Uiso 1 1 calc R U . . .
H011_6 H 0.526954 0.346331 -0.032400 0.047 Uiso 1 1 calc R U . . .
C1_7 C 0.35477(18) 0.58435(9) -0.02023(10) 0.0202(4) Uani 1 1 d . . . . .
C2_7 C 0.46276(18) 0.62650(10) -0.00005(11) 0.0222(4) Uani 1 1 d . . . . .
C3_7 C 0.60290(18) 0.60559(10) 0.00917(12) 0.0251(4) Uani 1 1 d . . . . .
H3_7 H 0.603844 0.558172 0.005098 0.030 Uiso 1 1 calc R U . . .
C4_7 C 0.6905(2) 0.62459(11) 0.09421(14) 0.0346(5) Uani 1 1 d . . . . .
H012_7 H 0.777588 0.606135 0.102119 0.052 Uiso 1 1 calc R U . . .
H013_7 H 0.652542 0.608774 0.137219 0.052 Uiso 1 1 calc R U . . .
H015_7 H 0.697497 0.671016 0.097743 0.052 Uiso 1 1 calc R U . . .
C5_7 C 0.6583(2) 0.63294(12) -0.05874(15) 0.0371(5) Uani 1 1 d . . . . .
H029_7 H 0.745438 0.615242 -0.053071 0.056 Uiso 1 1 calc R U . . .
H02A_7 H 0.664260 0.679311 -0.053426 0.056 Uiso 1 1 calc R U . . .
H02B_7 H 0.600509 0.621712 -0.113064 0.056 Uiso 1 1 calc R U . . .
C6_7 C 0.44173(19) 0.69102(10) 0.01108(12) 0.0257(4) Uani 1 1 d . . . . .
H6_7 H 0.514383 0.719118 0.023966 0.031 Uiso 1 1 calc R U . . .
C7_7 C 0.3186(2) 0.71527(10) 0.00394(13) 0.0285(4) Uani 1 1 d . . . . .
H7_7 H 0.306008 0.759587 0.009470 0.034 Uiso 1 1 calc R U . . .
C8_7 C 0.21428(19) 0.67391(10) -0.01136(12) 0.0259(4) Uani 1 1 d . . . . .
H8_7 H 0.129922 0.690037 -0.013977 0.031 Uiso 1 1 calc R U . . .
C9_7 C 0.22924(17) 0.60885(10) -0.02314(11) 0.0215(4) Uani 1 1 d . . . . .
C10_7 C 0.10623(18) 0.56874(10) -0.03786(12) 0.0238(4) Uani 1 1 d . . . . .
H10_7 H 0.129295 0.524268 -0.049454 0.029 Uiso 1 1 calc R U . . .
C11_7 C 0.05735(19) 0.56705(11) 0.03958(13) 0.0293(4) Uani 1 1 d . . . . .
H023_7 H -0.019623 0.539493 0.029653 0.044 Uiso 1 1 calc R U . . .
H024_7 H 0.033978 0.610148 0.052441 0.044 Uiso 1 1 calc R U . . .
H025_7 H 0.126413 0.550434 0.086179 0.044 Uiso 1 1 calc R U . . .
C12_7 C -0.00379(19) 0.59115(11) -0.11172(12) 0.0304(4) Uani 1 1 d . . . . .
H01C_7 H -0.076763 0.561081 -0.121629 0.046 Uiso 1 1 calc R U . . .
H01D_7 H 0.028399 0.593397 -0.160839 0.046 Uiso 1 1 calc R U . . .
H01E_7 H -0.033511 0.633323 -0.100041 0.046 Uiso 1 1 calc R U . . .
O1_11 O 0.5431(10) 0.6293(6) 0.2692(10) 0.044(2) Uani 0.258(4) 1 d D U P A 1
C1_11 C 0.4504(12) 0.6786(5) 0.2357(7) 0.0457(18) Uani 0.258(4) 1 d D U P A 1
H1A_11 H 0.387880 0.683421 0.269243 0.055 Uiso 0.258(4) 1 calc R U P A 1
H1B_11 H 0.400774 0.668104 0.178295 0.055 Uiso 0.258(4) 1 calc R U P A 1
C2_11 C 0.526(2) 0.7386(11) 0.2374(19) 0.044(3) Uani 0.258(4) 1 d D U P A 1
H2A_11 H 0.474513 0.776245 0.244251 0.053 Uiso 0.258(4) 1 calc R U P A 1
H2B_11 H 0.554419 0.743477 0.186456 0.053 Uiso 0.258(4) 1 calc R U P A 1
C3_11 C 0.6440(11) 0.7288(5) 0.3134(6) 0.050(2) Uani 0.258(4) 1 d D U P A 1
H3A_11 H 0.722519 0.750604 0.306231 0.060 Uiso 0.258(4) 1 calc R U P A 1
H3B_11 H 0.625159 0.744985 0.364143 0.060 Uiso 0.258(4) 1 calc R U P A 1
C4_11 C 0.6629(10) 0.6571(4) 0.3174(6) 0.0397(19) Uani 0.258(4) 1 d D U P A 1
H4A_11 H 0.735809 0.645003 0.294625 0.048 Uiso 0.258(4) 1 calc R U P A 1
H4B_11 H 0.683246 0.642266 0.375334 0.048 Uiso 0.258(4) 1 calc R U P A 1
O1_12 O 0.4986(3) 0.6320(2) 0.2609(3) 0.0404(8) Uani 0.742(4) 1 d D U P A 2
C1_12 C 0.3806(4) 0.66039(16) 0.2101(2) 0.0376(7) Uani 0.742(4) 1 d D U P A 2
H1A_12 H 0.303725 0.644996 0.226785 0.045 Uiso 0.742(4) 1 calc R U P A 2
H1B_12 H 0.368484 0.649768 0.151232 0.045 Uiso 0.742(4) 1 calc R U P A 2
C2_12 C 0.3972(4) 0.73162(16) 0.2237(2) 0.0431(8) Uani 0.742(4) 1 d D U P A 2
H2A_12 H 0.363012 0.745885 0.269791 0.052 Uiso 0.742(4) 1 calc R U P A 2
H2B_12 H 0.352966 0.755565 0.173133 0.052 Uiso 0.742(4) 1 calc R U P A 2
C3_12 C 0.5450(8) 0.7392(4) 0.2450(6) 0.0432(12) Uani 0.742(4) 1 d D U P A 2
H3A_12 H 0.575830 0.739402 0.194625 0.052 Uiso 0.742(4) 1 calc R U P A 2
H3B_12 H 0.574265 0.778620 0.276774 0.052 Uiso 0.742(4) 1 calc R U P A 2
C4_12 C 0.5914(4) 0.68097(18) 0.2966(2) 0.0467(9) Uani 0.742(4) 1 d D U P A 2
H4A_12 H 0.680237 0.668868 0.294518 0.056 Uiso 0.742(4) 1 calc R U P A 2
H4B_12 H 0.592983 0.688643 0.354887 0.056 Uiso 0.742(4) 1 calc R U P A 2
O1_13 O 0.110(4) 0.4052(19) 0.0047(13) 0.029(2) Uani 0.333(15) 1 d D U P B 1
C1_13 C 0.0151(13) 0.3820(7) -0.0674(6) 0.038(2) Uani 0.333(15) 1 d D U P B 1
H1A_13 H 0.057601 0.372784 -0.111571 0.045 Uiso 0.333(15) 1 calc R U P B 1
H1B_13 H -0.053059 0.414627 -0.088159 0.045 Uiso 0.333(15) 1 calc R U P B 1
C2_13 C -0.046(2) 0.3221(9) -0.0451(11) 0.036(2) Uani 0.333(15) 1 d D U P B 1
H2A_13 H -0.142583 0.324150 -0.064052 0.043 Uiso 0.333(15) 1 calc R U P B 1
H2B_13 H -0.015945 0.283954 -0.069069 0.043 Uiso 0.333(15) 1 calc R U P B 1
C3_13 C 0.003(2) 0.3217(11) 0.0480(11) 0.038(2) Uani 0.333(15) 1 d D U P B 1
H3A_13 H 0.069300 0.288179 0.067017 0.046 Uiso 0.333(15) 1 calc R U P B 1
H3B_13 H -0.070476 0.313591 0.072439 0.046 Uiso 0.333(15) 1 calc R U P B 1
C4_13 C 0.062(3) 0.3870(10) 0.0737(12) 0.032(2) Uani 0.333(15) 1 d D U P B 1
H4A_13 H -0.005417 0.417290 0.081169 0.038 Uiso 0.333(15) 1 calc R U P B 1
H4B_13 H 0.133211 0.384590 0.125538 0.038 Uiso 0.333(15) 1 calc R U P B 1
O1_14 O 0.1141(18) 0.4057(9) -0.0024(7) 0.0297(14) Uani 0.667(15) 1 d D U P B 2
C1_14 C 0.0590(7) 0.3603(3) -0.0670(3) 0.0382(12) Uani 0.667(15) 1 d D U P B 2
H1A_14 H 0.128787 0.335314 -0.080892 0.046 Uiso 0.667(15) 1 calc R U P B 2
H1B_14 H 0.007252 0.382276 -0.117477 0.046 Uiso 0.667(15) 1 calc R U P B 2
C2_14 C -0.0283(11) 0.3173(5) -0.0323(6) 0.0434(18) Uani 0.667(15) 1 d D U P B
2
H2A_14 H -0.120784 0.330789 -0.052056 0.052 Uiso 0.667(15) 1 calc R U P B 2
H2B_14 H -0.021332 0.272526 -0.048759 0.052 Uiso 0.667(15) 1 calc R U P B 2
C3_14 C 0.0225(10) 0.3248(5) 0.0606(5) 0.0351(14) Uani 0.667(15) 1 d D U P B 2
H3A_14 H 0.098909 0.297162 0.084098 0.042 Uiso 0.667(15) 1 calc R U P B 2
H3B_14 H -0.046177 0.316000 0.088550 0.042 Uiso 0.667(15) 1 calc R U P B 2
C4_14 C 0.0601(17) 0.3949(5) 0.0659(7) 0.0361(16) Uani 0.667(15) 1 d D U P B 2
H4A_14 H -0.017486 0.422067 0.061083 0.043 Uiso 0.667(15) 1 calc R U P B 2
H4B_14 H 0.125548 0.404252 0.118969 0.043 Uiso 0.667(15) 1 calc R U P B 2
O1_15 O 0.9254(16) 0.3981(7) 0.5028(7) 0.0304(11) Uani 0.693(15) 1 d D U P C 1
C1_15 C 1.0192(6) 0.3663(3) 0.5692(3) 0.0381(12) Uani 0.693(15) 1 d D U P C 1
H1A_15 H 0.979226 0.355196 0.613957 0.046 Uiso 0.693(15) 1 calc R U P C 1
H1B_15 H 1.095499 0.394150 0.592357 0.046 Uiso 0.693(15) 1 calc R U P C 1
C2_15 C 1.0607(6) 0.3066(3) 0.5324(4) 0.0360(12) Uani 0.693(15) 1 d D U P C 1
H2A_15 H 1.014022 0.268852 0.544888 0.043 Uiso 0.693(15) 1 calc R U P C 1
H2B_15 H 1.155921 0.299594 0.554062 0.043 Uiso 0.693(15) 1 calc R U P C 1
C3_15 C 1.0227(13) 0.3200(4) 0.4393(5) 0.0379(14) Uani 0.693(15) 1 d D U P C 1
H3A_15 H 1.098799 0.314909 0.416863 0.046 Uiso 0.693(15) 1 calc R U P C 1
H3B_15 H 0.952175 0.291073 0.409296 0.046 Uiso 0.693(15) 1 calc R U P C 1
C4_15 C 0.9756(9) 0.3891(4) 0.4320(4) 0.0348(14) Uani 0.693(15) 1 d D U P C 1
H4A_15 H 1.048635 0.418687 0.433878 0.042 Uiso 0.693(15) 1 calc R U P C 1
H4B_15 H 0.906197 0.395949 0.379850 0.042 Uiso 0.693(15) 1 calc R U P C 1
O1_16 O 0.924(4) 0.3972(15) 0.5103(17) 0.033(2) Uani 0.307(15) 1 d D U P C 2
C1_16 C 0.9769(15) 0.3444(7) 0.5648(6) 0.041(2) Uani 0.307(15) 1 d D U P C 2
H1A_16 H 0.907266 0.322456 0.582827 0.049 Uiso 0.307(15) 1 calc R U P C 2
H1B_16 H 1.044672 0.359324 0.614222 0.049 Uiso 0.307(15) 1 calc R U P C 2
C2_16 C 1.0349(16) 0.3012(8) 0.5132(9) 0.041(2) Uani 0.307(15) 1 d D U P C 2
H2A_16 H 0.989314 0.259659 0.505879 0.049 Uiso 0.307(15) 1 calc R U P C 2
H2B_16 H 1.128427 0.293711 0.541247 0.049 Uiso 0.307(15) 1 calc R U P C 2
C3_16 C 1.021(3) 0.3319(9) 0.4300(12) 0.035(2) Uani 0.307(15) 1 d D U P C 2
H3A_16 H 0.949799 0.311618 0.386604 0.042 Uiso 0.307(15) 1 calc R U P C 2
H3B_16 H 1.103026 0.329539 0.413918 0.042 Uiso 0.307(15) 1 calc R U P C 2
C4_16 C 0.987(2) 0.3999(8) 0.4448(11) 0.035(2) Uani 0.307(15) 1 d D U P C 2
H4A_16 H 1.066667 0.426320 0.461378 0.042 Uiso 0.307(15) 1 calc R U P C 2
H4B_16 H 0.927183 0.418254 0.394110 0.042 Uiso 0.307(15) 1 calc R U P C 2


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_1 O1_16 1.92(3) . ?
Li1_1 O1_15 1.944(11) . ?
Li1_1 N2_3 2.073(4) . ?
Li1_1 C1_3 2.183(4) . ?
Li1_1 B2_1 2.275(4) . ?
Li1_1 S3_1 2.341(3) . ?
B2_1 C1_3 1.468(3) . ?
B2_1 C1_2 1.614(3) . ?
B2_1 S3_1 1.905(2) . ?
Li4_1 S3_1 2.390(3) . ?
Li4_1 C1_5 2.409(4) . ?
Li4_1 S6_1 2.415(4) . ?
Li4_1 C1_2 2.419(4) . ?
Li4_1 C2_5 2.650(4) . ?
Li4_1 Li5_1 2.725(5) . ?
Li4_1 C2_2 2.732(4) . ?
Li5_1 O1_11 1.832(14) . ?
Li5_1 O1_12 1.877(6) . ?
Li5_1 S3_1 2.320(4) . ?
Li5_1 S6_1 2.334(4) . ?
S6_1 B7_1 1.901(2) . ?
S6_1 Li8_1 2.344(3) . ?
B7_1 C1_6 1.467(3) . ?
B7_1 C1_5 1.611(3) . ?
B7_1 Li8_1 2.274(4) . ?
Li8_1 O1_14 1.934(12) . ?
Li8_1 O1_13 1.99(2) . ?
Li8_1 N2_6 2.081(4) . ?
Li8_1 C1_6 2.191(4) . ?
C1_2 C8_2 1.417(3) . ?
C1_2 C2_2 1.425(3) . ?
C2_2 C4_2 1.396(3) . ?
C2_2 C3_2 1.511(3) . ?
C3_2 H01W_2 0.9800 . ?
C3_2 H01X_2 0.9800 . ?
C3_2 H01Y_2 0.9800 . ?
C4_2 C5_2 1.387(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C7_2 1.387(3) . ?
C5_2 C6_2 1.516(3) . ?
C6_2 H026_2 0.9800 . ?
C6_2 H027_2 0.9800 . ?
C6_2 H028_2 0.9800 . ?
C7_2 C8_2 1.397(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.505(3) . ?
C9_2 H00I_2 0.9800 . ?
C9_2 H00J_2 0.9800 . ?
C9_2 H00K_2 0.9800 . ?
C1_3 N2_3 1.502(2) . ?
C1_3 C7_3 1.550(3) . ?
N2_3 C1_4 1.452(3) . ?
N2_3 C3_3 1.517(2) . ?
C3_3 C4_3 1.527(3) . ?
C3_3 C5_3 1.533(3) . ?
C3_3 C6_3 1.535(3) . ?
C4_3 H02F_3 0.9800 . ?
C4_3 H02G_3 0.9800 . ?
C4_3 H02H_3 0.9800 . ?
C5_3 H02L_3 0.9800 . ?
C5_3 H02M_3 0.9800 . ?
C5_3 H02N_3 0.9800 . ?
C6_3 C7_3 1.537(3) . ?
C6_3 H01A_3 0.9900 . ?
C6_3 H01B_3 0.9900 . ?
C7_3 C8_3 1.539(3) . ?
C7_3 C9_3 1.539(3) . ?
C8_3 H01Q_3 0.9800 . ?
C8_3 H01R_3 0.9800 . ?
C8_3 H01S_3 0.9800 . ?
C9_3 H01T_3 0.9800 . ?
C9_3 H01U_3 0.9800 . ?
C9_3 H01V_3 0.9800 . ?
C1_4 C2_4 1.410(3) . ?
C1_4 C9_4 1.423(3) . ?
C2_4 C6_4 1.400(3) . ?
C2_4 C3_4 1.518(3) . ?
C3_4 C5_4 1.529(3) . ?
C3_4 C4_4 1.538(3) . ?
C3_4 H3_4 1.0000 . ?
C4_4 H020_4 0.9800 . ?
C4_4 H021_4 0.9800 . ?
C4_4 H022_4 0.9800 . ?
C5_4 H02I_4 0.9800 . ?
C5_4 H02J_4 0.9800 . ?
C5_4 H02K_4 0.9800 . ?
C6_4 C7_4 1.386(3) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.381(3) . ?
C7_4 H01O_4 0.9500 . ?
C8_4 C9_4 1.395(3) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.522(3) . ?
C10_4 C11_4 1.534(3) . ?
C10_4 C12_4 1.536(3) . ?
C10_4 H01P_4 1.0000 . ?
C11_4 H02C_4 0.9800 . ?
C11_4 H02D_4 0.9800 . ?
C11_4 H02E_4 0.9800 . ?
C12_4 H02R_4 0.9800 . ?
C12_4 H02S_4 0.9800 . ?
C12_4 H02T_4 0.9800 . ?
C1_5 C8_5 1.414(3) . ?
C1_5 C2_5 1.428(3) . ?
C2_5 C4_5 1.391(3) . ?
C2_5 C3_5 1.512(3) . ?
C3_5 H01F_5 0.9800 . ?
C3_5 H01G_5 0.9800 . ?
C3_5 H01H_5 0.9800 . ?
C4_5 C5_5 1.387(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C7_5 1.394(3) . ?
C5_5 C6_5 1.512(3) . ?
C6_5 H02O_5 0.9800 . ?
C6_5 H02P_5 0.9800 . ?
C6_5 H02Q_5 0.9800 . ?
C7_5 C8_5 1.402(3) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9_5 1.500(3) . ?
C9_5 H00A_5 0.9800 . ?
C9_5 H00C_5 0.9800 . ?
C9_5 H00F_5 0.9800 . ?
C1_6 N2_6 1.503(2) . ?
C1_6 C7_6 1.552(2) . ?
N2_6 C1_7 1.452(2) . ?
N2_6 C3_6 1.517(2) . ?
C3_6 C4_6 1.527(3) . ?
C3_6 C5_6 1.529(3) . ?
C3_6 C6_6 1.535(3) . ?
C4_6 H01L_6 0.9800 . ?
C4_6 H01M_6 0.9800 . ?
C4_6 H01N_6 0.9800 . ?
C5_6 H017_6 0.9800 . ?
C5_6 H018_6 0.9800 . ?
C5_6 H019_6 0.9800 . ?
C6_6 C7_6 1.537(3) . ?
C6_6 H00G_6 0.9900 . ?
C6_6 H00H_6 0.9900 . ?
C7_6 C8_6 1.539(3) . ?
C7_6 C9_6 1.543(3) . ?
C8_6 H01I_6 0.9800 . ?
C8_6 H01J_6 0.9800 . ?
C8_6 H01K_6 0.9800 . ?
C9_6 H01Z_6 0.9800 . ?
C9_6 H010_6 0.9800 . ?
C9_6 H011_6 0.9800 . ?
C1_7 C2_7 1.417(3) . ?
C1_7 C9_7 1.421(2) . ?
C2_7 C6_7 1.397(3) . ?
C2_7 C3_7 1.522(2) . ?
C3_7 C4_7 1.531(3) . ?
C3_7 C5_7 1.536(3) . ?
C3_7 H3_7 1.0000 . ?
C4_7 H012_7 0.9800 . ?
C4_7 H013_7 0.9800 . ?
C4_7 H015_7 0.9800 . ?
C5_7 H029_7 0.9800 . ?
C5_7 H02A_7 0.9800 . ?
C5_7 H02B_7 0.9800 . ?
C6_7 C7_7 1.381(3) . ?
C6_7 H6_7 0.9500 . ?
C7_7 C8_7 1.378(3) . ?
C7_7 H7_7 0.9500 . ?
C8_7 C9_7 1.398(3) . ?
C8_7 H8_7 0.9500 . ?
C9_7 C10_7 1.520(3) . ?
C10_7 C12_7 1.529(3) . ?
C10_7 C11_7 1.532(3) . ?
C10_7 H10_7 1.0000 . ?
C11_7 H023_7 0.9800 . ?
C11_7 H024_7 0.9800 . ?
C11_7 H025_7 0.9800 . ?
C12_7 H01C_7 0.9800 . ?
C12_7 H01D_7 0.9800 . ?
C12_7 H01E_7 0.9800 . ?
O1_11 C4_11 1.434(12) . ?
O1_11 C1_11 1.435(13) . ?
C1_11 C2_11 1.494(18) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 C3_11 1.538(18) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.520(12) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
O1_12 C4_12 1.440(5) . ?
O1_12 C1_12 1.441(4) . ?
C1_12 C2_12 1.519(5) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.523(9) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.504(8) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
O1_13 C1_13 1.434(18) . ?
O1_13 C4_13 1.448(16) . ?
C1_13 C2_13 1.514(15) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 C3_13 1.510(15) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.521(16) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
O1_14 C4_14 1.438(9) . ?
O1_14 C1_14 1.445(11) . ?
C1_14 C2_14 1.525(9) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1B_14 0.9900 . ?
C2_14 C3_14 1.516(8) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2B_14 0.9900 . ?
C3_14 C4_14 1.524(9) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3B_14 0.9900 . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4B_14 0.9900 . ?
O1_15 C1_15 1.441(10) . ?
O1_15 C4_15 1.448(8) . ?
C1_15 C2_15 1.519(7) . ?
C1_15 H1A_15 0.9900 . ?
C1_15 H1B_15 0.9900 . ?
C2_15 C3_15 1.534(7) . ?
C2_15 H2A_15 0.9900 . ?
C2_15 H2B_15 0.9900 . ?
C3_15 C4_15 1.531(8) . ?
C3_15 H3A_15 0.9900 . ?
C3_15 H3B_15 0.9900 . ?
C4_15 H4A_15 0.9900 . ?
C4_15 H4B_15 0.9900 . ?
O1_16 C4_16 1.442(17) . ?
O1_16 C1_16 1.452(17) . ?
C1_16 C2_16 1.504(14) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 0.9900 . ?
C2_16 C3_16 1.512(16) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.512(16) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 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_16 Li1_1 N2_3 140.1(10) . . ?
O1_15 Li1_1 N2_3 143.3(4) . . ?
O1_16 Li1_1 C1_3 149.1(10) . . ?
O1_15 Li1_1 C1_3 151.9(5) . . ?
N2_3 Li1_1 C1_3 41.25(9) . . ?
O1_16 Li1_1 B2_1 140.2(13) . . ?
O1_15 Li1_1 B2_1 138.8(6) . . ?
N2_3 Li1_1 B2_1 74.39(12) . . ?
C1_3 Li1_1 B2_1 38.38(9) . . ?
O1_16 Li1_1 S3_1 119.8(7) . . ?
O1_15 Li1_1 S3_1 116.0(3) . . ?
N2_3 Li1_1 S3_1 97.93(14) . . ?
C1_3 Li1_1 S3_1 81.13(12) . . ?
B2_1 Li1_1 S3_1 48.71(8) . . ?
C1_3 B2_1 C1_2 124.49(17) . . ?
C1_3 B2_1 S3_1 121.09(15) . . ?
C1_2 B2_1 S3_1 113.90(13) . . ?
C1_3 B2_1 Li1_1 67.41(13) . . ?
C1_2 B2_1 Li1_1 133.83(17) . . ?
S3_1 B2_1 Li1_1 67.47(10) . . ?
S3_1 Li4_1 C1_5 120.34(15) . . ?
S3_1 Li4_1 S6_1 107.06(15) . . ?
C1_5 Li4_1 S6_1 75.39(11) . . ?
S3_1 Li4_1 C1_2 75.79(10) . . ?
C1_5 Li4_1 C1_2 153.7(2) . . ?
S6_1 Li4_1 C1_2 122.25(15) . . ?
S3_1 Li4_1 C2_5 142.02(15) . . ?
C1_5 Li4_1 C2_5 32.35(8) . . ?
S6_1 Li4_1 C2_5 91.27(11) . . ?
C1_2 Li4_1 C2_5 122.16(17) . . ?
S3_1 Li4_1 Li5_1 53.46(11) . . ?
C1_5 Li4_1 Li5_1 102.59(16) . . ?
S6_1 Li4_1 Li5_1 53.60(11) . . ?
C1_2 Li4_1 Li5_1 103.72(15) . . ?
C2_5 Li4_1 Li5_1 133.26(16) . . ?
S3_1 Li4_1 C2_2 89.91(11) . . ?
C1_5 Li4_1 C2_2 122.99(17) . . ?
S6_1 Li4_1 C2_2 144.38(15) . . ?
C1_2 Li4_1 C2_2 31.38(8) . . ?
C2_5 Li4_1 C2_2 93.94(14) . . ?
Li5_1 Li4_1 C2_2 132.77(15) . . ?
O1_11 Li5_1 S3_1 119.3(4) . . ?
O1_12 Li5_1 S3_1 129.8(2) . . ?
O1_11 Li5_1 S6_1 127.7(5) . . ?
O1_12 Li5_1 S6_1 117.9(2) . . ?
S3_1 Li5_1 S6_1 112.24(17) . . ?
O1_11 Li5_1 Li4_1 170.8(4) . . ?
O1_12 Li5_1 Li4_1 174.0(2) . . ?
S3_1 Li5_1 Li4_1 55.85(11) . . ?
S6_1 Li5_1 Li4_1 56.39(12) . . ?
B7_1 S6_1 Li5_1 110.38(12) . . ?
B7_1 S6_1 Li8_1 63.80(10) . . ?
Li5_1 S6_1 Li8_1 161.37(13) . . ?
B7_1 S6_1 Li4_1 82.02(10) . . ?
Li5_1 S6_1 Li4_1 70.01(12) . . ?
Li8_1 S6_1 Li4_1 123.89(12) . . ?
C1_6 B7_1 C1_5 124.02(17) . . ?
C1_6 B7_1 S6_1 121.50(15) . . ?
C1_5 B7_1 S6_1 113.99(13) . . ?
C1_6 B7_1 Li8_1 67.77(13) . . ?
C1_5 B7_1 Li8_1 133.71(17) . . ?
S6_1 B7_1 Li8_1 67.61(11) . . ?
O1_14 Li8_1 N2_6 140.1(4) . . ?
O1_13 Li8_1 N2_6 143.2(9) . . ?
O1_14 Li8_1 C1_6 149.6(7) . . ?
O1_13 Li8_1 C1_6 152.2(13) . . ?
N2_6 Li8_1 C1_6 41.09(8) . . ?
O1_14 Li8_1 B7_1 140.8(7) . . ?
O1_13 Li8_1 B7_1 139.4(13) . . ?
N2_6 Li8_1 B7_1 74.06(12) . . ?
C1_6 Li8_1 B7_1 38.31(9) . . ?
O1_14 Li8_1 S6_1 119.9(4) . . ?
O1_13 Li8_1 S6_1 116.3(7) . . ?
N2_6 Li8_1 S6_1 97.54(14) . . ?
C1_6 Li8_1 S6_1 80.98(12) . . ?
B7_1 Li8_1 S6_1 48.60(9) . . ?
B2_1 S3_1 Li5_1 109.64(11) . . ?
B2_1 S3_1 Li1_1 63.82(10) . . ?
Li5_1 S3_1 Li1_1 156.74(13) . . ?
B2_1 S3_1 Li4_1 82.12(11) . . ?
Li5_1 S3_1 Li4_1 70.69(12) . . ?
Li1_1 S3_1 Li4_1 126.95(13) . . ?
C8_2 C1_2 C2_2 116.24(17) . . ?
C8_2 C1_2 B2_1 123.32(18) . . ?
C2_2 C1_2 B2_1 120.36(17) . . ?
C8_2 C1_2 Li4_1 93.31(14) . . ?
C2_2 C1_2 Li4_1 86.52(14) . . ?
B2_1 C1_2 Li4_1 87.32(14) . . ?
C4_2 C2_2 C1_2 121.06(18) . . ?
C4_2 C2_2 C3_2 117.74(19) . . ?
C1_2 C2_2 C3_2 121.20(18) . . ?
C4_2 C2_2 Li4_1 108.44(14) . . ?
C1_2 C2_2 Li4_1 62.10(12) . . ?
C3_2 C2_2 Li4_1 99.90(14) . . ?
C2_2 C3_2 H01W_2 109.5 . . ?
C2_2 C3_2 H01X_2 109.5 . . ?
H01W_2 C3_2 H01X_2 109.5 . . ?
C2_2 C3_2 H01Y_2 109.5 . . ?
H01W_2 C3_2 H01Y_2 109.5 . . ?
H01X_2 C3_2 H01Y_2 109.5 . . ?
C5_2 C4_2 C2_2 121.9(2) . . ?
C5_2 C4_2 H4_2 119.0 . . ?
C2_2 C4_2 H4_2 119.0 . . ?
C4_2 C5_2 C7_2 117.53(18) . . ?
C4_2 C5_2 C6_2 120.3(2) . . ?
C7_2 C5_2 C6_2 122.13(19) . . ?
C5_2 C6_2 H026_2 109.5 . . ?
C5_2 C6_2 H027_2 109.5 . . ?
H026_2 C6_2 H027_2 109.5 . . ?
C5_2 C6_2 H028_2 109.5 . . ?
H026_2 C6_2 H028_2 109.5 . . ?
H027_2 C6_2 H028_2 109.5 . . ?
C5_2 C7_2 C8_2 122.24(18) . . ?
C5_2 C7_2 H7_2 118.9 . . ?
C8_2 C7_2 H7_2 118.9 . . ?
C7_2 C8_2 C1_2 120.87(19) . . ?
C7_2 C8_2 C9_2 118.57(17) . . ?
C1_2 C8_2 C9_2 120.56(17) . . ?
C8_2 C9_2 H00I_2 109.5 . . ?
C8_2 C9_2 H00J_2 109.5 . . ?
H00I_2 C9_2 H00J_2 109.5 . . ?
C8_2 C9_2 H00K_2 109.5 . . ?
H00I_2 C9_2 H00K_2 109.5 . . ?
H00J_2 C9_2 H00K_2 109.5 . . ?
B2_1 C1_3 N2_3 124.86(16) . . ?
B2_1 C1_3 C7_3 126.10(17) . . ?
N2_3 C1_3 C7_3 108.38(14) . . ?
B2_1 C1_3 Li1_1 74.21(14) . . ?
N2_3 C1_3 Li1_1 65.44(13) . . ?
C7_3 C1_3 Li1_1 128.07(16) . . ?
C1_4 N2_3 C1_3 124.39(15) . . ?
C1_4 N2_3 C3_3 114.99(15) . . ?
C1_3 N2_3 C3_3 108.32(14) . . ?
C1_4 N2_3 Li1_1 112.33(15) . . ?
C1_3 N2_3 Li1_1 73.31(13) . . ?
C3_3 N2_3 Li1_1 117.42(15) . . ?
N2_3 C3_3 C4_3 114.52(18) . . ?
N2_3 C3_3 C5_3 109.92(15) . . ?
C4_3 C3_3 C5_3 108.25(16) . . ?
N2_3 C3_3 C6_3 103.15(14) . . ?
C4_3 C3_3 C6_3 110.03(15) . . ?
C5_3 C3_3 C6_3 110.94(19) . . ?
C3_3 C4_3 H02F_3 109.5 . . ?
C3_3 C4_3 H02G_3 109.5 . . ?
H02F_3 C4_3 H02G_3 109.5 . . ?
C3_3 C4_3 H02H_3 109.5 . . ?
H02F_3 C4_3 H02H_3 109.5 . . ?
H02G_3 C4_3 H02H_3 109.5 . . ?
C3_3 C5_3 H02L_3 109.5 . . ?
C3_3 C5_3 H02M_3 109.5 . . ?
H02L_3 C5_3 H02M_3 109.5 . . ?
C3_3 C5_3 H02N_3 109.5 . . ?
H02L_3 C5_3 H02N_3 109.5 . . ?
H02M_3 C5_3 H02N_3 109.5 . . ?
C3_3 C6_3 C7_3 107.75(15) . . ?
C3_3 C6_3 H01A_3 110.2 . . ?
C7_3 C6_3 H01A_3 110.2 . . ?
C3_3 C6_3 H01B_3 110.2 . . ?
C7_3 C6_3 H01B_3 110.2 . . ?
H01A_3 C6_3 H01B_3 108.5 . . ?
C6_3 C7_3 C8_3 108.81(16) . . ?
C6_3 C7_3 C9_3 111.37(17) . . ?
C8_3 C7_3 C9_3 105.46(17) . . ?
C6_3 C7_3 C1_3 103.37(16) . . ?
C8_3 C7_3 C1_3 115.26(16) . . ?
C9_3 C7_3 C1_3 112.64(16) . . ?
C7_3 C8_3 H01Q_3 109.5 . . ?
C7_3 C8_3 H01R_3 109.5 . . ?
H01Q_3 C8_3 H01R_3 109.5 . . ?
C7_3 C8_3 H01S_3 109.5 . . ?
H01Q_3 C8_3 H01S_3 109.5 . . ?
H01R_3 C8_3 H01S_3 109.5 . . ?
C7_3 C9_3 H01T_3 109.5 . . ?
C7_3 C9_3 H01U_3 109.5 . . ?
H01T_3 C9_3 H01U_3 109.5 . . ?
C7_3 C9_3 H01V_3 109.5 . . ?
H01T_3 C9_3 H01V_3 109.5 . . ?
H01U_3 C9_3 H01V_3 109.5 . . ?
C2_4 C1_4 C9_4 117.92(19) . . ?
C2_4 C1_4 N2_3 124.39(17) . . ?
C9_4 C1_4 N2_3 117.46(17) . . ?
C6_4 C2_4 C1_4 119.93(18) . . ?
C6_4 C2_4 C3_4 116.26(18) . . ?
C1_4 C2_4 C3_4 123.80(19) . . ?
C2_4 C3_4 C5_4 110.82(17) . . ?
C2_4 C3_4 C4_4 112.26(17) . . ?
C5_4 C3_4 C4_4 109.48(18) . . ?
C2_4 C3_4 H3_4 108.0 . . ?
C5_4 C3_4 H3_4 108.0 . . ?
C4_4 C3_4 H3_4 108.0 . . ?
C3_4 C4_4 H020_4 109.5 . . ?
C3_4 C4_4 H021_4 109.5 . . ?
H020_4 C4_4 H021_4 109.5 . . ?
C3_4 C4_4 H022_4 109.5 . . ?
H020_4 C4_4 H022_4 109.5 . . ?
H021_4 C4_4 H022_4 109.5 . . ?
C3_4 C5_4 H02I_4 109.5 . . ?
C3_4 C5_4 H02J_4 109.5 . . ?
H02I_4 C5_4 H02J_4 109.5 . . ?
C3_4 C5_4 H02K_4 109.5 . . ?
H02I_4 C5_4 H02K_4 109.5 . . ?
H02J_4 C5_4 H02K_4 109.5 . . ?
C7_4 C6_4 C2_4 121.9(2) . . ?
C7_4 C6_4 H6_4 119.0 . . ?
C2_4 C6_4 H6_4 119.0 . . ?
C8_4 C7_4 C6_4 118.2(2) . . ?
C8_4 C7_4 H01O_4 120.9 . . ?
C6_4 C7_4 H01O_4 120.9 . . ?
C7_4 C8_4 C9_4 122.11(19) . . ?
C7_4 C8_4 H8_4 118.9 . . ?
C9_4 C8_4 H8_4 118.9 . . ?
C8_4 C9_4 C1_4 119.80(19) . . ?
C8_4 C9_4 C10_4 116.43(18) . . ?
C1_4 C9_4 C10_4 123.77(19) . . ?
C9_4 C10_4 C11_4 112.96(18) . . ?
C9_4 C10_4 C12_4 110.61(17) . . ?
C11_4 C10_4 C12_4 109.88(16) . . ?
C9_4 C10_4 H01P_4 107.7 . . ?
C11_4 C10_4 H01P_4 107.7 . . ?
C12_4 C10_4 H01P_4 107.7 . . ?
C10_4 C11_4 H02C_4 109.5 . . ?
C10_4 C11_4 H02D_4 109.5 . . ?
H02C_4 C11_4 H02D_4 109.5 . . ?
C10_4 C11_4 H02E_4 109.5 . . ?
H02C_4 C11_4 H02E_4 109.5 . . ?
H02D_4 C11_4 H02E_4 109.5 . . ?
C10_4 C12_4 H02R_4 109.5 . . ?
C10_4 C12_4 H02S_4 109.5 . . ?
H02R_4 C12_4 H02S_4 109.5 . . ?
C10_4 C12_4 H02T_4 109.5 . . ?
H02R_4 C12_4 H02T_4 109.5 . . ?
H02S_4 C12_4 H02T_4 109.5 . . ?
C8_5 C1_5 C2_5 116.36(17) . . ?
C8_5 C1_5 B7_1 123.52(18) . . ?
C2_5 C1_5 B7_1 120.04(16) . . ?
C8_5 C1_5 Li4_1 95.50(14) . . ?
C2_5 C1_5 Li4_1 83.15(14) . . ?
B7_1 C1_5 Li4_1 88.33(14) . . ?
C4_5 C2_5 C1_5 121.04(18) . . ?
C4_5 C2_5 C3_5 118.11(19) . . ?
C1_5 C2_5 C3_5 120.85(17) . . ?
C4_5 C2_5 Li4_1 108.09(15) . . ?
C1_5 C2_5 Li4_1 64.50(13) . . ?
C3_5 C2_5 Li4_1 97.66(14) . . ?
C2_5 C3_5 H01F_5 109.5 . . ?
C2_5 C3_5 H01G_5 109.5 . . ?
H01F_5 C3_5 H01G_5 109.5 . . ?
C2_5 C3_5 H01H_5 109.5 . . ?
H01F_5 C3_5 H01H_5 109.5 . . ?
H01G_5 C3_5 H01H_5 109.5 . . ?
C5_5 C4_5 C2_5 122.2(2) . . ?
C5_5 C4_5 H4_5 118.9 . . ?
C2_5 C4_5 H4_5 118.9 . . ?
C4_5 C5_5 C7_5 117.40(18) . . ?
C4_5 C5_5 C6_5 120.9(2) . . ?
C7_5 C5_5 C6_5 121.7(2) . . ?
C5_5 C6_5 H02O_5 109.5 . . ?
C5_5 C6_5 H02P_5 109.5 . . ?
H02O_5 C6_5 H02P_5 109.5 . . ?
C5_5 C6_5 H02Q_5 109.5 . . ?
H02O_5 C6_5 H02Q_5 109.5 . . ?
H02P_5 C6_5 H02Q_5 109.5 . . ?
C5_5 C7_5 C8_5 122.01(19) . . ?
C5_5 C7_5 H7_5 119.0 . . ?
C8_5 C7_5 H7_5 119.0 . . ?
C7_5 C8_5 C1_5 120.84(19) . . ?
C7_5 C8_5 C9_5 118.45(18) . . ?
C1_5 C8_5 C9_5 120.69(17) . . ?
C8_5 C9_5 H00A_5 109.5 . . ?
C8_5 C9_5 H00C_5 109.5 . . ?
H00A_5 C9_5 H00C_5 109.5 . . ?
C8_5 C9_5 H00F_5 109.5 . . ?
H00A_5 C9_5 H00F_5 109.5 . . ?
H00C_5 C9_5 H00F_5 109.5 . . ?
B7_1 C1_6 N2_6 124.43(15) . . ?
B7_1 C1_6 C7_6 126.70(16) . . ?
N2_6 C1_6 C7_6 108.39(14) . . ?
B7_1 C1_6 Li8_1 73.92(14) . . ?
N2_6 C1_6 Li8_1 65.54(12) . . ?
C7_6 C1_6 Li8_1 129.11(16) . . ?
C1_7 N2_6 C1_6 124.56(14) . . ?
C1_7 N2_6 C3_6 114.53(14) . . ?
C1_6 N2_6 C3_6 108.29(13) . . ?
C1_7 N2_6 Li8_1 112.13(14) . . ?
C1_6 N2_6 Li8_1 73.37(13) . . ?
C3_6 N2_6 Li8_1 118.21(15) . . ?
N2_6 C3_6 C4_6 114.52(16) . . ?
N2_6 C3_6 C5_6 109.92(15) . . ?
C4_6 C3_6 C5_6 108.44(16) . . ?
N2_6 C3_6 C6_6 103.13(14) . . ?
C4_6 C3_6 C6_6 109.57(15) . . ?
C5_6 C3_6 C6_6 111.20(17) . . ?
C3_6 C4_6 H01L_6 109.5 . . ?
C3_6 C4_6 H01M_6 109.5 . . ?
H01L_6 C4_6 H01M_6 109.5 . . ?
C3_6 C4_6 H01N_6 109.5 . . ?
H01L_6 C4_6 H01N_6 109.5 . . ?
H01M_6 C4_6 H01N_6 109.5 . . ?
C3_6 C5_6 H017_6 109.5 . . ?
C3_6 C5_6 H018_6 109.5 . . ?
H017_6 C5_6 H018_6 109.5 . . ?
C3_6 C5_6 H019_6 109.5 . . ?
H017_6 C5_6 H019_6 109.5 . . ?
H018_6 C5_6 H019_6 109.5 . . ?
C3_6 C6_6 C7_6 107.89(14) . . ?
C3_6 C6_6 H00G_6 110.1 . . ?
C7_6 C6_6 H00G_6 110.1 . . ?
C3_6 C6_6 H00H_6 110.1 . . ?
C7_6 C6_6 H00H_6 110.1 . . ?
H00G_6 C6_6 H00H_6 108.4 . . ?
C6_6 C7_6 C8_6 109.24(16) . . ?
C6_6 C7_6 C9_6 111.03(17) . . ?
C8_6 C7_6 C9_6 105.63(17) . . ?
C6_6 C7_6 C1_6 103.30(15) . . ?
C8_6 C7_6 C1_6 115.09(16) . . ?
C9_6 C7_6 C1_6 112.61(16) . . ?
C7_6 C8_6 H01I_6 109.5 . . ?
C7_6 C8_6 H01J_6 109.5 . . ?
H01I_6 C8_6 H01J_6 109.5 . . ?
C7_6 C8_6 H01K_6 109.5 . . ?
H01I_6 C8_6 H01K_6 109.5 . . ?
H01J_6 C8_6 H01K_6 109.5 . . ?
C7_6 C9_6 H01Z_6 109.5 . . ?
C7_6 C9_6 H010_6 109.5 . . ?
H01Z_6 C9_6 H010_6 109.5 . . ?
C7_6 C9_6 H011_6 109.5 . . ?
H01Z_6 C9_6 H011_6 109.5 . . ?
H010_6 C9_6 H011_6 109.5 . . ?
C2_7 C1_7 C9_7 118.36(18) . . ?
C2_7 C1_7 N2_6 124.00(16) . . ?
C9_7 C1_7 N2_6 117.35(16) . . ?
C6_7 C2_7 C1_7 119.37(17) . . ?
C6_7 C2_7 C3_7 117.15(17) . . ?
C1_7 C2_7 C3_7 123.48(18) . . ?
C2_7 C3_7 C4_7 110.32(16) . . ?
C2_7 C3_7 C5_7 112.53(16) . . ?
C4_7 C3_7 C5_7 109.78(17) . . ?
C2_7 C3_7 H3_7 108.0 . . ?
C4_7 C3_7 H3_7 108.0 . . ?
C5_7 C3_7 H3_7 108.0 . . ?
C3_7 C4_7 H012_7 109.5 . . ?
C3_7 C4_7 H013_7 109.5 . . ?
H012_7 C4_7 H013_7 109.5 . . ?
C3_7 C4_7 H015_7 109.5 . . ?
H012_7 C4_7 H015_7 109.5 . . ?
H013_7 C4_7 H015_7 109.5 . . ?
C3_7 C5_7 H029_7 109.5 . . ?
C3_7 C5_7 H02A_7 109.5 . . ?
H029_7 C5_7 H02A_7 109.5 . . ?
C3_7 C5_7 H02B_7 109.5 . . ?
H029_7 C5_7 H02B_7 109.5 . . ?
H02A_7 C5_7 H02B_7 109.5 . . ?
C7_7 C6_7 C2_7 122.06(19) . . ?
C7_7 C6_7 H6_7 119.0 . . ?
C2_7 C6_7 H6_7 119.0 . . ?
C8_7 C7_7 C6_7 118.70(19) . . ?
C8_7 C7_7 H7_7 120.6 . . ?
C6_7 C7_7 H7_7 120.6 . . ?
C7_7 C8_7 C9_7 121.79(18) . . ?
C7_7 C8_7 H8_7 119.1 . . ?
C9_7 C8_7 H8_7 119.1 . . ?
C8_7 C9_7 C1_7 119.54(17) . . ?
C8_7 C9_7 C10_7 116.07(16) . . ?
C1_7 C9_7 C10_7 124.38(18) . . ?
C9_7 C10_7 C12_7 113.21(17) . . ?
C9_7 C10_7 C11_7 110.74(16) . . ?
C12_7 C10_7 C11_7 109.59(16) . . ?
C9_7 C10_7 H10_7 107.7 . . ?
C12_7 C10_7 H10_7 107.7 . . ?
C11_7 C10_7 H10_7 107.7 . . ?
C10_7 C11_7 H023_7 109.5 . . ?
C10_7 C11_7 H024_7 109.5 . . ?
H023_7 C11_7 H024_7 109.5 . . ?
C10_7 C11_7 H025_7 109.5 . . ?
H023_7 C11_7 H025_7 109.5 . . ?
H024_7 C11_7 H025_7 109.5 . . ?
C10_7 C12_7 H01C_7 109.5 . . ?
C10_7 C12_7 H01D_7 109.5 . . ?
H01C_7 C12_7 H01D_7 109.5 . . ?
C10_7 C12_7 H01E_7 109.5 . . ?
H01C_7 C12_7 H01E_7 109.5 . . ?
H01D_7 C12_7 H01E_7 109.5 . . ?
C4_11 O1_11 C1_11 109.7(10) . . ?
C4_11 O1_11 Li5_1 122.4(8) . . ?
C1_11 O1_11 Li5_1 127.8(8) . . ?
O1_11 C1_11 C2_11 107.0(13) . . ?
O1_11 C1_11 H1A_11 110.3 . . ?
C2_11 C1_11 H1A_11 110.3 . . ?
O1_11 C1_11 H1B_11 110.3 . . ?
C2_11 C1_11 H1B_11 110.3 . . ?
H1A_11 C1_11 H1B_11 108.6 . . ?
C1_11 C2_11 C3_11 102.5(13) . . ?
C1_11 C2_11 H2A_11 111.3 . . ?
C3_11 C2_11 H2A_11 111.3 . . ?
C1_11 C2_11 H2B_11 111.3 . . ?
C3_11 C2_11 H2B_11 111.3 . . ?
H2A_11 C2_11 H2B_11 109.2 . . ?
C4_11 C3_11 C2_11 103.7(11) . . ?
C4_11 C3_11 H3A_11 111.0 . . ?
C2_11 C3_11 H3A_11 111.0 . . ?
C4_11 C3_11 H3B_11 111.0 . . ?
C2_11 C3_11 H3B_11 111.0 . . ?
H3A_11 C3_11 H3B_11 109.0 . . ?
O1_11 C4_11 C3_11 107.1(9) . . ?
O1_11 C4_11 H4A_11 110.3 . . ?
C3_11 C4_11 H4A_11 110.3 . . ?
O1_11 C4_11 H4B_11 110.3 . . ?
C3_11 C4_11 H4B_11 110.3 . . ?
H4A_11 C4_11 H4B_11 108.6 . . ?
C4_12 O1_12 C1_12 109.7(3) . . ?
C4_12 O1_12 Li5_1 130.6(3) . . ?
C1_12 O1_12 Li5_1 119.3(3) . . ?
O1_12 C1_12 C2_12 105.9(3) . . ?
O1_12 C1_12 H1A_12 110.6 . . ?
C2_12 C1_12 H1A_12 110.6 . . ?
O1_12 C1_12 H1B_12 110.6 . . ?
C2_12 C1_12 H1B_12 110.6 . . ?
H1A_12 C1_12 H1B_12 108.7 . . ?
C1_12 C2_12 C3_12 102.0(4) . . ?
C1_12 C2_12 H2A_12 111.4 . . ?
C3_12 C2_12 H2A_12 111.4 . . ?
C1_12 C2_12 H2B_12 111.4 . . ?
C3_12 C2_12 H2B_12 111.4 . . ?
H2A_12 C2_12 H2B_12 109.2 . . ?
C4_12 C3_12 C2_12 101.8(5) . . ?
C4_12 C3_12 H3A_12 111.4 . . ?
C2_12 C3_12 H3A_12 111.4 . . ?
C4_12 C3_12 H3B_12 111.4 . . ?
C2_12 C3_12 H3B_12 111.4 . . ?
H3A_12 C3_12 H3B_12 109.3 . . ?
O1_12 C4_12 C3_12 105.3(4) . . ?
O1_12 C4_12 H4A_12 110.7 . . ?
C3_12 C4_12 H4A_12 110.7 . . ?
O1_12 C4_12 H4B_12 110.7 . . ?
C3_12 C4_12 H4B_12 110.7 . . ?
H4A_12 C4_12 H4B_12 108.8 . . ?
C1_13 O1_13 C4_13 105.3(16) . . ?
C1_13 O1_13 Li8_1 130.9(16) . . ?
C4_13 O1_13 Li8_1 123.6(15) . . ?
O1_13 C1_13 C2_13 108.9(14) . . ?
O1_13 C1_13 H1A_13 109.9 . . ?
C2_13 C1_13 H1A_13 109.9 . . ?
O1_13 C1_13 H1B_13 109.9 . . ?
C2_13 C1_13 H1B_13 109.9 . . ?
H1A_13 C1_13 H1B_13 108.3 . . ?
C3_13 C2_13 C1_13 102.4(12) . . ?
C3_13 C2_13 H2A_13 111.3 . . ?
C1_13 C2_13 H2A_13 111.3 . . ?
C3_13 C2_13 H2B_13 111.3 . . ?
C1_13 C2_13 H2B_13 111.3 . . ?
H2A_13 C2_13 H2B_13 109.2 . . ?
C2_13 C3_13 C4_13 106.7(14) . . ?
C2_13 C3_13 H3A_13 110.4 . . ?
C4_13 C3_13 H3A_13 110.4 . . ?
C2_13 C3_13 H3B_13 110.4 . . ?
C4_13 C3_13 H3B_13 110.4 . . ?
H3A_13 C3_13 H3B_13 108.6 . . ?
O1_13 C4_13 C3_13 102.8(16) . . ?
O1_13 C4_13 H4A_13 111.2 . . ?
C3_13 C4_13 H4A_13 111.2 . . ?
O1_13 C4_13 H4B_13 111.2 . . ?
C3_13 C4_13 H4B_13 111.2 . . ?
H4A_13 C4_13 H4B_13 109.1 . . ?
C4_14 O1_14 C1_14 109.2(7) . . ?
C4_14 O1_14 Li8_1 118.4(8) . . ?
C1_14 O1_14 Li8_1 129.8(11) . . ?
O1_14 C1_14 C2_14 105.5(7) . . ?
O1_14 C1_14 H1A_14 110.6 . . ?
C2_14 C1_14 H1A_14 110.6 . . ?
O1_14 C1_14 H1B_14 110.6 . . ?
C2_14 C1_14 H1B_14 110.6 . . ?
H1A_14 C1_14 H1B_14 108.8 . . ?
C3_14 C2_14 C1_14 104.6(6) . . ?
C3_14 C2_14 H2A_14 110.8 . . ?
C1_14 C2_14 H2A_14 110.8 . . ?
C3_14 C2_14 H2B_14 110.8 . . ?
C1_14 C2_14 H2B_14 110.8 . . ?
H2A_14 C2_14 H2B_14 108.9 . . ?
C2_14 C3_14 C4_14 100.0(7) . . ?
C2_14 C3_14 H3A_14 111.8 . . ?
C4_14 C3_14 H3A_14 111.8 . . ?
C2_14 C3_14 H3B_14 111.8 . . ?
C4_14 C3_14 H3B_14 111.8 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
O1_14 C4_14 C3_14 105.3(9) . . ?
O1_14 C4_14 H4A_14 110.7 . . ?
C3_14 C4_14 H4A_14 110.7 . . ?
O1_14 C4_14 H4B_14 110.7 . . ?
C3_14 C4_14 H4B_14 110.7 . . ?
H4A_14 C4_14 H4B_14 108.8 . . ?
C1_15 O1_15 C4_15 104.1(7) . . ?
C1_15 O1_15 Li1_1 134.5(6) . . ?
C4_15 O1_15 Li1_1 121.3(7) . . ?
O1_15 C1_15 C2_15 106.5(6) . . ?
O1_15 C1_15 H1A_15 110.4 . . ?
C2_15 C1_15 H1A_15 110.4 . . ?
O1_15 C1_15 H1B_15 110.4 . . ?
C2_15 C1_15 H1B_15 110.4 . . ?
H1A_15 C1_15 H1B_15 108.6 . . ?
C1_15 C2_15 C3_15 104.0(5) . . ?
C1_15 C2_15 H2A_15 111.0 . . ?
C3_15 C2_15 H2A_15 111.0 . . ?
C1_15 C2_15 H2B_15 111.0 . . ?
C3_15 C2_15 H2B_15 111.0 . . ?
H2A_15 C2_15 H2B_15 109.0 . . ?
C4_15 C3_15 C2_15 104.1(6) . . ?
C4_15 C3_15 H3A_15 110.9 . . ?
C2_15 C3_15 H3A_15 110.9 . . ?
C4_15 C3_15 H3B_15 110.9 . . ?
C2_15 C3_15 H3B_15 110.9 . . ?
H3A_15 C3_15 H3B_15 109.0 . . ?
O1_15 C4_15 C3_15 104.3(6) . . ?
O1_15 C4_15 H4A_15 110.9 . . ?
C3_15 C4_15 H4A_15 110.9 . . ?
O1_15 C4_15 H4B_15 110.9 . . ?
C3_15 C4_15 H4B_15 110.9 . . ?
H4A_15 C4_15 H4B_15 108.9 . . ?
C4_16 O1_16 C1_16 109.4(15) . . ?
C4_16 O1_16 Li1_1 116.9(14) . . ?
C1_16 O1_16 Li1_1 130.9(19) . . ?
O1_16 C1_16 C2_16 104.4(12) . . ?
O1_16 C1_16 H1A_16 110.9 . . ?
C2_16 C1_16 H1A_16 110.9 . . ?
O1_16 C1_16 H1B_16 110.9 . . ?
C2_16 C1_16 H1B_16 110.9 . . ?
H1A_16 C1_16 H1B_16 108.9 . . ?
C1_16 C2_16 C3_16 108.9(12) . . ?
C1_16 C2_16 H2A_16 109.9 . . ?
C3_16 C2_16 H2A_16 109.9 . . ?
C1_16 C2_16 H2B_16 109.9 . . ?
C3_16 C2_16 H2B_16 109.9 . . ?
H2A_16 C2_16 H2B_16 108.3 . . ?
C2_16 C3_16 C4_16 102.7(13) . . ?
C2_16 C3_16 H3A_16 111.2 . . ?
C4_16 C3_16 H3A_16 111.2 . . ?
C2_16 C3_16 H3B_16 111.2 . . ?
C4_16 C3_16 H3B_16 111.2 . . ?
H3A_16 C3_16 H3B_16 109.1 . . ?
O1_16 C4_16 C3_16 105.7(16) . . ?
O1_16 C4_16 H4A_16 110.6 . . ?
C3_16 C4_16 H4A_16 110.6 . . ?
O1_16 C4_16 H4B_16 110.6 . . ?
C3_16 C4_16 H4B_16 110.6 . . ?
H4A_16 C4_16 H4B_16 108.7 . . ?

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
C1_3 B2_1 C1_2 C8_2 87.6(2) . . . . ?
S3_1 B2_1 C1_2 C8_2 -100.62(18) . . . . ?
Li1_1 B2_1 C1_2 C8_2 178.33(18) . . . . ?
C1_3 B2_1 C1_2 C2_2 -95.9(2) . . . . ?
S3_1 B2_1 C1_2 C2_2 76.0(2) . . . . ?
Li1_1 B2_1 C1_2 C2_2 -5.1(3) . . . . ?
C1_3 B2_1 C1_2 Li4_1 179.8(2) . . . . ?
S3_1 B2_1 C1_2 Li4_1 -8.42(15) . . . . ?
Li1_1 B2_1 C1_2 Li4_1 -89.5(2) . . . . ?
C8_2 C1_2 C2_2 C4_2 -3.7(3) . . . . ?
B2_1 C1_2 C2_2 C4_2 179.49(17) . . . . ?
Li4_1 C1_2 C2_2 C4_2 -95.68(19) . . . . ?
C8_2 C1_2 C2_2 C3_2 176.62(17) . . . . ?
B2_1 C1_2 C2_2 C3_2 -0.2(3) . . . . ?
Li4_1 C1_2 C2_2 C3_2 84.64(19) . . . . ?
C8_2 C1_2 C2_2 Li4_1 91.98(17) . . . . ?
B2_1 C1_2 C2_2 Li4_1 -84.84(17) . . . . ?
C1_2 C2_2 C4_2 C5_2 0.5(3) . . . . ?
C3_2 C2_2 C4_2 C5_2 -179.79(18) . . . . ?
Li4_1 C2_2 C4_2 C5_2 -67.5(2) . . . . ?
C2_2 C4_2 C5_2 C7_2 2.4(3) . . . . ?
C2_2 C4_2 C5_2 C6_2 -176.46(18) . . . . ?
C4_2 C5_2 C7_2 C8_2 -2.0(3) . . . . ?
C6_2 C5_2 C7_2 C8_2 176.84(18) . . . . ?
C5_2 C7_2 C8_2 C1_2 -1.3(3) . . . . ?
C5_2 C7_2 C8_2 C9_2 177.45(17) . . . . ?
C2_2 C1_2 C8_2 C7_2 4.1(3) . . . . ?
B2_1 C1_2 C8_2 C7_2 -179.20(17) . . . . ?
Li4_1 C1_2 C8_2 C7_2 91.83(19) . . . . ?
C2_2 C1_2 C8_2 C9_2 -174.69(16) . . . . ?
B2_1 C1_2 C8_2 C9_2 2.0(3) . . . . ?
Li4_1 C1_2 C8_2 C9_2 -86.94(19) . . . . ?
C1_2 B2_1 C1_3 N2_3 172.29(17) . . . . ?
S3_1 B2_1 C1_3 N2_3 1.0(3) . . . . ?
Li1_1 B2_1 C1_3 N2_3 43.66(19) . . . . ?
C1_2 B2_1 C1_3 C7_3 2.7(3) . . . . ?
S3_1 B2_1 C1_3 C7_3 -168.58(15) . . . . ?
Li1_1 B2_1 C1_3 C7_3 -125.9(2) . . . . ?
C1_2 B2_1 C1_3 Li1_1 128.6(2) . . . . ?
S3_1 B2_1 C1_3 Li1_1 -42.65(17) . . . . ?
B2_1 C1_3 N2_3 C1_4 59.1(3) . . . . ?
C7_3 C1_3 N2_3 C1_4 -129.78(17) . . . . ?
Li1_1 C1_3 N2_3 C1_4 105.98(18) . . . . ?
B2_1 C1_3 N2_3 C3_3 -160.95(18) . . . . ?
C7_3 C1_3 N2_3 C3_3 10.2(2) . . . . ?
Li1_1 C1_3 N2_3 C3_3 -114.03(17) . . . . ?
B2_1 C1_3 N2_3 Li1_1 -46.9(2) . . . . ?
C7_3 C1_3 N2_3 Li1_1 124.23(17) . . . . ?
C1_4 N2_3 C3_3 C4_3 -0.3(2) . . . . ?
C1_3 N2_3 C3_3 C4_3 -144.42(16) . . . . ?
Li1_1 N2_3 C3_3 C4_3 135.31(17) . . . . ?
C1_4 N2_3 C3_3 C5_3 -122.35(19) . . . . ?
C1_3 N2_3 C3_3 C5_3 93.47(19) . . . . ?
Li1_1 N2_3 C3_3 C5_3 13.2(2) . . . . ?
C1_4 N2_3 C3_3 C6_3 119.29(18) . . . . ?
C1_3 N2_3 C3_3 C6_3 -24.9(2) . . . . ?
Li1_1 N2_3 C3_3 C6_3 -105.15(18) . . . . ?
N2_3 C3_3 C6_3 C7_3 30.8(2) . . . . ?
C4_3 C3_3 C6_3 C7_3 153.42(17) . . . . ?
C5_3 C3_3 C6_3 C7_3 -86.82(19) . . . . ?
C3_3 C6_3 C7_3 C8_3 -147.60(18) . . . . ?
C3_3 C6_3 C7_3 C9_3 96.57(19) . . . . ?
C3_3 C6_3 C7_3 C1_3 -24.6(2) . . . . ?
B2_1 C1_3 C7_3 C6_3 179.85(19) . . . . ?
N2_3 C1_3 C7_3 C6_3 8.8(2) . . . . ?
Li1_1 C1_3 C7_3 C6_3 81.6(2) . . . . ?
B2_1 C1_3 C7_3 C8_3 -61.6(3) . . . . ?
N2_3 C1_3 C7_3 C8_3 127.42(18) . . . . ?
Li1_1 C1_3 C7_3 C8_3 -159.80(19) . . . . ?
B2_1 C1_3 C7_3 C9_3 59.5(2) . . . . ?
N2_3 C1_3 C7_3 C9_3 -111.50(18) . . . . ?
Li1_1 C1_3 C7_3 C9_3 -38.7(3) . . . . ?
C1_3 N2_3 C1_4 C2_4 48.7(3) . . . . ?
C3_3 N2_3 C1_4 C2_4 -89.0(2) . . . . ?
Li1_1 N2_3 C1_4 C2_4 133.25(18) . . . . ?
C1_3 N2_3 C1_4 C9_4 -137.01(17) . . . . ?
C3_3 N2_3 C1_4 C9_4 85.32(19) . . . . ?
Li1_1 N2_3 C1_4 C9_4 -52.5(2) . . . . ?
C9_4 C1_4 C2_4 C6_4 -3.5(3) . . . . ?
N2_3 C1_4 C2_4 C6_4 170.76(17) . . . . ?
C9_4 C1_4 C2_4 C3_4 177.69(17) . . . . ?
N2_3 C1_4 C2_4 C3_4 -8.0(3) . . . . ?
C6_4 C2_4 C3_4 C5_4 56.9(2) . . . . ?
C1_4 C2_4 C3_4 C5_4 -124.2(2) . . . . ?
C6_4 C2_4 C3_4 C4_4 -65.9(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 113.0(2) . . . . ?
C1_4 C2_4 C6_4 C7_4 0.3(3) . . . . ?
C3_4 C2_4 C6_4 C7_4 179.24(18) . . . . ?
C2_4 C6_4 C7_4 C8_4 2.6(3) . . . . ?
C6_4 C7_4 C8_4 C9_4 -2.3(3) . . . . ?
C7_4 C8_4 C9_4 C1_4 -0.9(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 178.16(18) . . . . ?
C2_4 C1_4 C9_4 C8_4 3.8(3) . . . . ?
N2_3 C1_4 C9_4 C8_4 -170.91(16) . . . . ?
C2_4 C1_4 C9_4 C10_4 -175.19(17) . . . . ?
N2_3 C1_4 C9_4 C10_4 10.1(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 58.2(2) . . . . ?
C1_4 C9_4 C10_4 C11_4 -122.9(2) . . . . ?
C8_4 C9_4 C10_4 C12_4 -65.5(2) . . . . ?
C1_4 C9_4 C10_4 C12_4 113.5(2) . . . . ?
C1_6 B7_1 C1_5 C8_5 87.7(2) . . . . ?
S6_1 B7_1 C1_5 C8_5 -100.22(19) . . . . ?
Li8_1 B7_1 C1_5 C8_5 178.49(18) . . . . ?
C1_6 B7_1 C1_5 C2_5 -95.7(2) . . . . ?
S6_1 B7_1 C1_5 C2_5 76.4(2) . . . . ?
Li8_1 B7_1 C1_5 C2_5 -4.9(3) . . . . ?
C1_6 B7_1 C1_5 Li4_1 -176.8(2) . . . . ?
S6_1 B7_1 C1_5 Li4_1 -4.72(15) . . . . ?
Li8_1 B7_1 C1_5 Li4_1 -86.0(2) . . . . ?
C8_5 C1_5 C2_5 C4_5 -3.8(3) . . . . ?
B7_1 C1_5 C2_5 C4_5 179.36(17) . . . . ?
Li4_1 C1_5 C2_5 C4_5 -96.56(19) . . . . ?
C8_5 C1_5 C2_5 C3_5 176.29(17) . . . . ?
B7_1 C1_5 C2_5 C3_5 -0.6(3) . . . . ?
Li4_1 C1_5 C2_5 C3_5 83.52(18) . . . . ?
C8_5 C1_5 C2_5 Li4_1 92.77(17) . . . . ?
B7_1 C1_5 C2_5 Li4_1 -84.07(17) . . . . ?
C1_5 C2_5 C4_5 C5_5 0.3(3) . . . . ?
C3_5 C2_5 C4_5 C5_5 -179.75(18) . . . . ?
Li4_1 C2_5 C4_5 C5_5 -70.3(2) . . . . ?
C2_5 C4_5 C5_5 C7_5 2.5(3) . . . . ?
C2_5 C4_5 C5_5 C6_5 -176.14(19) . . . . ?
C4_5 C5_5 C7_5 C8_5 -1.8(3) . . . . ?
C6_5 C5_5 C7_5 C8_5 176.83(19) . . . . ?
C5_5 C7_5 C8_5 C1_5 -1.8(3) . . . . ?
C5_5 C7_5 C8_5 C9_5 176.87(18) . . . . ?
C2_5 C1_5 C8_5 C7_5 4.5(3) . . . . ?
B7_1 C1_5 C8_5 C7_5 -178.82(17) . . . . ?
Li4_1 C1_5 C8_5 C7_5 89.5(2) . . . . ?
C2_5 C1_5 C8_5 C9_5 -174.13(16) . . . . ?
B7_1 C1_5 C8_5 C9_5 2.6(3) . . . . ?
Li4_1 C1_5 C8_5 C9_5 -89.06(19) . . . . ?
C1_5 B7_1 C1_6 N2_6 172.61(17) . . . . ?
S6_1 B7_1 C1_6 N2_6 1.1(3) . . . . ?
Li8_1 B7_1 C1_6 N2_6 43.94(19) . . . . ?
C1_5 B7_1 C1_6 C7_6 1.5(3) . . . . ?
S6_1 B7_1 C1_6 C7_6 -170.01(15) . . . . ?
Li8_1 B7_1 C1_6 C7_6 -127.2(2) . . . . ?
C1_5 B7_1 C1_6 Li8_1 128.7(2) . . . . ?
S6_1 B7_1 C1_6 Li8_1 -42.85(16) . . . . ?
B7_1 C1_6 N2_6 C1_7 58.7(3) . . . . ?
C7_6 C1_6 N2_6 C1_7 -128.84(17) . . . . ?
Li8_1 C1_6 N2_6 C1_7 105.77(18) . . . . ?
B7_1 C1_6 N2_6 C3_6 -161.99(18) . . . . ?
C7_6 C1_6 N2_6 C3_6 10.50(19) . . . . ?
Li8_1 C1_6 N2_6 C3_6 -114.89(16) . . . . ?
B7_1 C1_6 N2_6 Li8_1 -47.1(2) . . . . ?
C7_6 C1_6 N2_6 Li8_1 125.39(17) . . . . ?
C1_7 N2_6 C3_6 C4_6 -0.1(2) . . . . ?
C1_6 N2_6 C3_6 C4_6 -144.00(15) . . . . ?
Li8_1 N2_6 C3_6 C4_6 135.48(17) . . . . ?
C1_7 N2_6 C3_6 C5_6 -122.51(17) . . . . ?
C1_6 N2_6 C3_6 C5_6 93.64(17) . . . . ?
Li8_1 N2_6 C3_6 C5_6 13.1(2) . . . . ?
C1_7 N2_6 C3_6 C6_6 118.84(17) . . . . ?
C1_6 N2_6 C3_6 C6_6 -25.02(19) . . . . ?
Li8_1 N2_6 C3_6 C6_6 -105.54(18) . . . . ?
N2_6 C3_6 C6_6 C7_6 30.8(2) . . . . ?
C4_6 C3_6 C6_6 C7_6 153.18(17) . . . . ?
C5_6 C3_6 C6_6 C7_6 -86.95(19) . . . . ?
C3_6 C6_6 C7_6 C8_6 -147.36(17) . . . . ?
C3_6 C6_6 C7_6 C9_6 96.54(19) . . . . ?
C3_6 C6_6 C7_6 C1_6 -24.4(2) . . . . ?
B7_1 C1_6 C7_6 C6_6 -179.22(19) . . . . ?
N2_6 C1_6 C7_6 C6_6 8.51(19) . . . . ?
Li8_1 C1_6 C7_6 C6_6 81.5(2) . . . . ?
B7_1 C1_6 C7_6 C8_6 -60.2(3) . . . . ?
N2_6 C1_6 C7_6 C8_6 127.49(18) . . . . ?
Li8_1 C1_6 C7_6 C8_6 -159.49(19) . . . . ?
B7_1 C1_6 C7_6 C9_6 60.9(2) . . . . ?
N2_6 C1_6 C7_6 C9_6 -111.36(17) . . . . ?
Li8_1 C1_6 C7_6 C9_6 -38.3(3) . . . . ?
C1_6 N2_6 C1_7 C2_7 48.3(2) . . . . ?
C3_6 N2_6 C1_7 C2_7 -88.8(2) . . . . ?
Li8_1 N2_6 C1_7 C2_7 132.89(18) . . . . ?
C1_6 N2_6 C1_7 C9_7 -137.96(17) . . . . ?
C3_6 N2_6 C1_7 C9_7 84.88(19) . . . . ?
Li8_1 N2_6 C1_7 C9_7 -53.4(2) . . . . ?
C9_7 C1_7 C2_7 C6_7 -4.0(3) . . . . ?
N2_6 C1_7 C2_7 C6_7 169.60(16) . . . . ?
C9_7 C1_7 C2_7 C3_7 176.94(16) . . . . ?
N2_6 C1_7 C2_7 C3_7 -9.4(3) . . . . ?
C6_7 C2_7 C3_7 C4_7 56.7(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -124.3(2) . . . . ?
C6_7 C2_7 C3_7 C5_7 -66.3(2) . . . . ?
C1_7 C2_7 C3_7 C5_7 112.7(2) . . . . ?
C1_7 C2_7 C6_7 C7_7 0.7(3) . . . . ?
C3_7 C2_7 C6_7 C7_7 179.81(18) . . . . ?
C2_7 C6_7 C7_7 C8_7 2.7(3) . . . . ?
C6_7 C7_7 C8_7 C9_7 -2.7(3) . . . . ?
C7_7 C8_7 C9_7 C1_7 -0.7(3) . . . . ?
C7_7 C8_7 C9_7 C10_7 178.88(18) . . . . ?
C2_7 C1_7 C9_7 C8_7 4.0(3) . . . . ?
N2_6 C1_7 C9_7 C8_7 -170.04(16) . . . . ?
C2_7 C1_7 C9_7 C10_7 -175.50(16) . . . . ?
N2_6 C1_7 C9_7 C10_7 10.4(3) . . . . ?
C8_7 C9_7 C10_7 C12_7 56.9(2) . . . . ?
C1_7 C9_7 C10_7 C12_7 -123.61(19) . . . . ?
C8_7 C9_7 C10_7 C11_7 -66.7(2) . . . . ?
C1_7 C9_7 C10_7 C11_7 112.9(2) . . . . ?
S3_1 Li5_1 O1_11 C4_11 18.9(16) . . . . ?
S6_1 Li5_1 O1_11 C4_11 -149.9(10) . . . . ?
S3_1 Li5_1 O1_11 C1_11 -156.1(12) . . . . ?
S6_1 Li5_1 O1_11 C1_11 35.1(18) . . . . ?
C4_11 O1_11 C1_11 C2_11 20(2) . . . . ?
Li5_1 O1_11 C1_11 C2_11 -164(2) . . . . ?
O1_11 C1_11 C2_11 C3_11 -31(3) . . . . ?
C1_11 C2_11 C3_11 C4_11 30(3) . . . . ?
C1_11 O1_11 C4_11 C3_11 -0.2(15) . . . . ?
Li5_1 O1_11 C4_11 C3_11 -176.0(10) . . . . ?
C2_11 C3_11 C4_11 O1_11 -18.8(19) . . . . ?
S3_1 Li5_1 O1_12 C4_12 30.5(7) . . . . ?
S6_1 Li5_1 O1_12 C4_12 -151.5(4) . . . . ?
S3_1 Li5_1 O1_12 C1_12 -157.6(3) . . . . ?
S6_1 Li5_1 O1_12 C1_12 20.4(5) . . . . ?
C4_12 O1_12 C1_12 C2_12 -6.6(5) . . . . ?
Li5_1 O1_12 C1_12 C2_12 179.9(3) . . . . ?
O1_12 C1_12 C2_12 C3_12 28.2(6) . . . . ?
C1_12 C2_12 C3_12 C4_12 -38.2(7) . . . . ?
C1_12 O1_12 C4_12 C3_12 -18.2(7) . . . . ?
Li5_1 O1_12 C4_12 C3_12 154.3(7) . . . . ?
C2_12 C3_12 C4_12 O1_12 35.2(8) . . . . ?
C4_13 O1_13 C1_13 C2_13 -31(3) . . . . ?
Li8_1 O1_13 C1_13 C2_13 152(3) . . . . ?
O1_13 C1_13 C2_13 C3_13 11(3) . . . . ?
C1_13 C2_13 C3_13 C4_13 12(2) . . . . ?
C1_13 O1_13 C4_13 C3_13 38(3) . . . . ?
Li8_1 O1_13 C4_13 C3_13 -146(3) . . . . ?
C2_13 C3_13 C4_13 O1_13 -31(3) . . . . ?
C4_14 O1_14 C1_14 C2_14 -3.3(17) . . . . ?
Li8_1 O1_14 C1_14 C2_14 157.7(14) . . . . ?
O1_14 C1_14 C2_14 C3_14 -21.3(13) . . . . ?
C1_14 C2_14 C3_14 C4_14 35.6(11) . . . . ?
C1_14 O1_14 C4_14 C3_14 26.6(18) . . . . ?
Li8_1 O1_14 C4_14 C3_14 -136.9(14) . . . . ?
C2_14 C3_14 C4_14 O1_14 -38.2(13) . . . . ?
C4_15 O1_15 C1_15 C2_15 -38.4(12) . . . . ?
Li1_1 O1_15 C1_15 C2_15 140.1(14) . . . . ?
O1_15 C1_15 C2_15 C3_15 19.4(10) . . . . ?
C1_15 C2_15 C3_15 C4_15 5.6(9) . . . . ?
C1_15 O1_15 C4_15 C3_15 41.5(13) . . . . ?
Li1_1 O1_15 C4_15 C3_15 -137.2(12) . . . . ?
C2_15 C3_15 C4_15 O1_15 -28.6(11) . . . . ?
C4_16 O1_16 C1_16 C2_16 -21(3) . . . . ?
Li1_1 O1_16 C1_16 C2_16 139(3) . . . . ?
O1_16 C1_16 C2_16 C3_16 3(3) . . . . ?
C1_16 C2_16 C3_16 C4_16 15(2) . . . . ?
C1_16 O1_16 C4_16 C3_16 31(3) . . . . ?
Li1_1 O1_16 C4_16 C3_16 -132(3) . . . . ?
C2_16 C3_16 C4_16 O1_16 -27(3) . . . . ?



####################################################################### 
# 
# 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_Li2(1-Te)
_database_code_depnum_ccdc_archive 'CCDC 2392205'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4l (K.Radacki, 2005-23)'
_audit_creation_date             2023-07-19
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C45 H74 B Li2 N O4 Te'
_chemical_formula_sum            'C45 H74 B Li2 N O4 Te'
_chemical_formula_weight         845.34
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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                   10.77840(10)
_cell_length_b                   16.91210(10)
_cell_length_c                   24.81310(10)
_cell_angle_alpha                82.1330(10)
_cell_angle_beta                 86.65
_cell_angle_gamma                88.61
_cell_volume                     4472.26(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    90181
_cell_measurement_theta_min      2.6310
_cell_measurement_theta_max      74.5160

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0384
0 -1 2 0.0066
2 -1 -1 0.1262
-2 1 1 0.1050
1 0 0 0.1272
0 2 -1 0.0228
0 1 0 0.0196
-1 -1 -1 0.1062
2 1 2 0.1066
1 1 1 0.0939
-1 -2 -1 0.0874
0 2 1 0.0156
0 -2 -1 0.0345
0 -1 -1 0.0360
0 1 1 0.0107

_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.769
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-150.00  122
  2  ω    -88.00 -14.00   0.50    0.10    --  -60.36 126.00-150.00  148
  3  ω    -36.00  -9.00   0.50    0.10    --  -14.00 119.00-138.53   54
  4  ω    -73.00 -16.00   0.50    0.10    --  -60.36 102.00 -63.00  114
  5  ω    -93.00 -35.00   0.50    0.10    --  -79.50 106.00-156.12  116
  6  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  60.00  122
  7  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  90.00  122
  8  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00   0.00  122
  9  ω    -89.00 -32.00   0.50    0.10    --  -76.37 102.00 -63.00  114
 10  ω    -82.00 -25.00   0.50    0.10    --  -69.85 102.00 -63.00  114
 11  ω     21.00  49.00   0.50    0.10    --   10.00  62.00-101.93   56
 12  ω     34.00  60.00   0.50    0.10    --   22.00  59.00 -49.95   52
 13  ω     34.00  60.00   0.50    0.10    --   22.00  59.00-163.29   52
 14  ω     92.00 127.00   0.50    0.10    --   80.33 134.00-171.22   70
 15  ω     97.00 127.00   0.50    0.10    --   80.33 125.00 -37.57   60
 16  ω     96.00 128.00   0.50    0.10    --   80.33 126.00 154.43   64
 17  ω     48.00 135.00   0.50    0.10    --   84.34  15.00  90.00  174
 18  ω     48.00 135.00   0.50    0.10    --   84.34  15.00 -30.00  174
 19  ω     48.00 135.00   0.50    0.10    --   84.34  15.00-180.00  174
 20  ω     20.00  87.00   0.50    0.10    --   58.75-126.00-150.00  134
 21  ω     31.00  93.00   0.50    0.10    --   76.32-112.00-120.00  124
 22  ω     32.00  89.00   0.50    0.10    --   76.32-102.00-165.00  114
 23  ω     27.00  84.00   0.50    0.10    --   71.46-102.00-165.00  114
 24  ω     14.00  71.00   0.50    0.10    --   58.75-102.00-165.00  114
 25  ω     40.00  93.00   0.50    0.10    --   84.34-102.00-165.00  106
 26  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -60.00  100
 27  ω     31.00  93.00   0.50    0.10    --   76.32-112.00 -30.00  124
 28  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-150.00  100
 29  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00   0.00  100
 30  ω     31.00  93.00   0.50    0.10    --   76.32-112.00  30.00  124
 31  ω     31.00  93.00   0.50    0.10    --   76.32-112.00 150.00  124
 32  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 120.00  100
 33  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  30.00  100
 34  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 150.00  100
 35  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
 36  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -90.00  100
 37  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-180.00  100
 38  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-120.00  100
 39  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  90.00  100
 40  ω    -78.00 -43.00   0.50    0.10    --  -30.00 -52.00  88.64   70
 41  ω    -94.00 -59.00   0.50    0.10    --  -46.00 -52.00 147.46   70
 42  ω    -86.00 -51.00   0.50    0.10    --  -38.00 -52.00  47.08   70
 43  ω    -94.00 -59.00   0.50    0.10    --  -46.00 -51.00  13.39   70
 44  ω    -94.00 -59.00   0.50    0.10    --  -46.00 -51.00 -22.74   70
 45  ω    -86.00 -51.00   0.50    0.10    --  -38.00 -51.00 -72.68   70
 46  ω    -96.00 -58.00   0.50    0.10    --  -46.00 -43.00-152.94   76
 47  ω   -124.00 -92.00   0.50    0.10    --  -79.50 -63.00 -36.94   64
 48  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00-107.09   68
 49  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00  29.23   68
 50  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00 143.72   68
 51  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00  97.20   68
 52  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00  75.59   68
 53  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 -13.83   70
 54  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -49.86   70
 55  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00-164.03   68
 56  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00-153.30   70
 57  ω   -121.00 -91.00   0.50    0.10    --  -74.00 -58.00-122.23   60
 58  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00-138.05   70
 59  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00   0.85   70
 60  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00  42.03   70
 61  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00 103.31   70
 62  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -55.00 165.85   70
 63  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00 129.09   70
 64  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -50.00 149.95   70
 65  ω   -122.00 -87.00   0.50    0.10    --  -74.00 -51.00 111.16   70
 66  ω   -122.00 -87.00   0.50    0.10    --  -74.00 -54.00  81.00   70
 67  ω   -129.00 -93.00   0.50    0.10    --  -79.50 -48.00  53.74   72
 68  ω   -129.00 -93.00   0.50    0.10    --  -79.50 -48.00 -34.92   72
 69  ω   -102.00 -67.00   0.50    0.10    --  -54.00 -51.00 -92.23   70
 70  ω   -128.00 -90.00   0.50    0.10    --  -78.00 -43.00-119.85   76
 71  ω   -124.00 -86.00   0.50    0.10    --  -74.00 -43.00-161.59   76
 72  ω   -128.00 -90.00   0.50    0.10    --  -78.00 -42.00-144.81   76
 73  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -49.00-105.05   70
 74  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00 -75.64   70
 75  ω   -124.00 -86.00   0.50    0.10    --  -74.00 -42.00 -61.01   76
 76  ω   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  -1.43   78
 77  ω   -130.00 -92.00   0.50    0.10    --  -79.50 -42.00  35.77   76
 78  ω   -124.00 -86.00   0.50    0.10    --  -74.00 -43.00 160.90   76
 79  ω   -126.00 -93.00   0.50    0.10    --  -79.50-121.00 143.21   66
 80  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00  28.30   68
 81  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00 -30.00   68
 82  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00-123.24   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0893032000
_diffrn_orient_matrix_UB_12      0.0666974000
_diffrn_orient_matrix_UB_13      -0.0249177000
_diffrn_orient_matrix_UB_21      0.0057739000
_diffrn_orient_matrix_UB_22      -0.0339363000
_diffrn_orient_matrix_UB_23      -0.0546467000
_diffrn_orient_matrix_UB_31      -0.1117863000
_diffrn_orient_matrix_UB_32      0.0534633000
_diffrn_orient_matrix_UB_33      -0.0182587000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            135250
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.638
_diffrn_reflns_theta_max         74.748
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             17771
_reflns_number_gt                16402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers. The atomic 
 displacement parameters of atoms XXX were restraint with RIGU keyword in 
 ShelXL input ('enhanced rigid bond' restraint for all bonds in the 
 connectivity list). The displacement parameters of atoms XXX and XXX of the 
 residue YYY were restrained to the same value with similarity restraint 
 SIMU. The 1--2 and 1--3 distances in XXX and YYY residues were restrained to 
 the same values with SAME.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0380P)²+2.0699P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17771
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     1500
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.057
_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_
_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
Te01 Te 0.38386(2) 0.32919(2) 0.06944(2) 0.01928(4) Uani 1 1 d . . . . .
Te02 Te 0.12301(2) 0.32282(2) 0.56847(2) 0.01971(4) Uani 1 1 d . . . . .
O003 O 0.59941(12) 0.14386(8) 0.12835(6) 0.0260(3) Uani 1 1 d . . . . .
O006 O -0.04513(13) 0.22475(9) 0.43923(6) 0.0306(3) Uani 1 1 d . . . . .
N007 N 0.17505(13) 0.22844(8) 0.70556(6) 0.0161(3) Uani 1 1 d . . . . .
N00A N 0.32318(13) 0.22410(8) 0.20571(6) 0.0164(3) Uani 1 1 d . . . . .
O00B O 0.60934(14) 0.39075(10) -0.05090(6) 0.0364(4) Uani 1 1 d . . . . .
C00D C 0.18296(16) 0.31239(10) 0.71197(7) 0.0167(3) Uani 1 1 d . . . . .
C00E C 0.17775(17) 0.13000(11) 0.25098(8) 0.0201(4) Uani 1 1 d . . . . .
H00A H 0.114093 0.163418 0.267954 0.024 Uiso 1 1 calc R U . . .
H00B H 0.171647 0.074589 0.269787 0.024 Uiso 1 1 calc R U . . .
C00F C 0.10717(17) 0.09071(11) 0.54969(8) 0.0227(4) Uani 1 1 d . . . . .
H00C H 0.101177 0.074230 0.589172 0.034 Uiso 1 1 calc R U . . .
H00D H 0.080821 0.046937 0.531104 0.034 Uiso 1 1 calc R U . . .
H00E H 0.053303 0.137575 0.540559 0.034 Uiso 1 1 calc R U . . .
C00G C 0.24010(16) 0.11138(11) 0.53154(8) 0.0194(4) Uani 1 1 d . . . . .
C00H C 0.18608(18) 0.21108(12) 0.80914(8) 0.0230(4) Uani 1 1 d . . . . .
H00F H 0.195574 0.170080 0.840658 0.034 Uiso 1 1 calc R U . . .
H00G H 0.109987 0.242485 0.814815 0.034 Uiso 1 1 calc R U . . .
H00H H 0.257883 0.246296 0.804839 0.034 Uiso 1 1 calc R U . . .
C00I C 0.15733(17) 0.13232(11) 0.19013(8) 0.0203(4) Uani 1 1 d . . . . .
C00J C 0.35797(18) 0.09954(12) 0.04320(8) 0.0260(4) Uani 1 1 d . . . . .
H00I H 0.375124 0.054520 0.022714 0.039 Uiso 1 1 calc R U . . .
H00J H 0.361697 0.081085 0.082281 0.039 Uiso 1 1 calc R U . . .
H00K H 0.420109 0.140828 0.032128 0.039 Uiso 1 1 calc R U . . .
C00K C 0.17794(17) 0.17112(11) 0.75783(7) 0.0196(4) Uani 1 1 d . . . . .
C00L C 0.33859(16) 0.30577(10) 0.21601(7) 0.0166(3) Uani 1 1 d . . . . .
C00M C 0.24314(16) 0.20076(10) 0.16269(7) 0.0171(3) Uani 1 1 d . . . . .
C00N C 0.29813(17) 0.07383(11) 0.48967(8) 0.0217(4) Uani 1 1 d . . . . .
H00N H 0.254438 0.034110 0.475219 0.026 Uiso 1 1 calc R U . . .
C00O C 0.47729(17) 0.15260(12) 0.48984(8) 0.0239(4) Uani 1 1 d . . . . .
H00O H 0.558075 0.167963 0.475438 0.029 Uiso 1 1 calc R U . . .
C00P C 0.24361(15) 0.19037(10) 0.66070(7) 0.0168(3) Uani 1 1 d . . . . .
C00Q C 0.22957(17) 0.13383(11) 0.03157(8) 0.0217(4) Uani 1 1 d . . . . .
C00R C 0.30203(17) 0.16991(11) 0.55522(8) 0.0193(4) Uani 1 1 d . . . . .
C00S C 0.30774(16) 0.16226(11) 0.25554(7) 0.0187(4) Uani 1 1 d . . . . .
C00T C 0.42180(17) 0.19071(11) 0.53179(8) 0.0215(4) Uani 1 1 d . . . . .
C00U C 0.23868(17) 0.36070(11) 0.22020(7) 0.0182(4) Uani 1 1 d . . . . .
C00V C 0.29592(17) 0.12048(11) 0.74888(8) 0.0223(4) Uani 1 1 d . . . . .
H00L H 0.368965 0.145892 0.761282 0.027 Uiso 1 1 calc R U . . .
H00M H 0.287113 0.066551 0.769856 0.027 Uiso 1 1 calc R U . . .
C00W C 0.41764(17) 0.09280(11) 0.46855(8) 0.0220(4) Uani 1 1 d . . . . .
C00X C 0.07056(17) 0.35323(11) 0.72492(7) 0.0192(4) Uani 1 1 d . . . . .
C00Y C 0.26201(18) 0.43744(11) 0.23140(8) 0.0227(4) Uani 1 1 d . . . . .
H00Y H 0.194411 0.474194 0.233498 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.06324(17) 0.22910(11) 0.04115(8) 0.0217(4) Uani 1 1 d . . . . .
C010 C 0.31412(18) 0.19530(12) 0.30953(8) 0.0230(4) Uani 1 1 d . . . . .
H01A H 0.296572 0.152658 0.339763 0.035 Uiso 1 1 calc R U . . .
H01B H 0.252475 0.238561 0.311266 0.035 Uiso 1 1 calc R U . . .
H01C H 0.397417 0.215888 0.312242 0.035 Uiso 1 1 calc R U . . .
C011 C 0.00612(18) 0.29938(12) 0.06519(8) 0.0255(4) Uani 1 1 d . . . . .
H01D H -0.076022 0.311610 0.050876 0.038 Uiso 1 1 calc R U . . .
H01E H 0.059584 0.345790 0.055409 0.038 Uiso 1 1 calc R U . . .
H01F H -0.002427 0.286533 0.104943 0.038 Uiso 1 1 calc R U . . .
C012 C 0.46043(17) 0.33038(11) 0.22465(7) 0.0201(4) Uani 1 1 d . . . . .
C013 C 0.17853(17) 0.19642(11) 0.05889(7) 0.0194(4) Uani 1 1 d . . . . .
C014 C 0.02805(18) 0.33597(12) 0.26968(9) 0.0269(4) Uani 1 1 d . . . . .
H01G H -0.055915 0.317649 0.265371 0.040 Uiso 1 1 calc R U . . .
H01H H 0.023034 0.388961 0.281521 0.040 Uiso 1 1 calc R U . . .
H01I H 0.068748 0.298398 0.297043 0.040 Uiso 1 1 calc R U . . .
C015 C 0.29617(17) 0.35369(11) 0.71003(8) 0.0191(4) Uani 1 1 d . . . . .
C016 C 0.00215(18) 0.19852(12) 0.00063(8) 0.0246(4) Uani 1 1 d . . . . .
H016 H -0.075045 0.221920 -0.010227 0.029 Uiso 1 1 calc R U . . .
C017 C 0.10385(16) 0.34052(11) 0.21488(8) 0.0202(4) Uani 1 1 d . . . . .
H017 H 0.102225 0.286821 0.202369 0.024 Uiso 1 1 calc R U . . .
C018 C 0.01753(17) 0.14638(12) 0.18090(8) 0.0252(4) Uani 1 1 d . . . . .
H01J H 0.003663 0.147979 0.142082 0.038 Uiso 1 1 calc R U . . .
H01K H -0.009605 0.197230 0.192843 0.038 Uiso 1 1 calc R U . . .
H01L H -0.030147 0.102837 0.201933 0.038 Uiso 1 1 calc R U . . .
C019 C 0.1895(2) 0.05060(11) 0.17075(8) 0.0265(4) Uani 1 1 d . . . . .
H01M H 0.172188 0.053138 0.132215 0.040 Uiso 1 1 calc R U . . .
H01N H 0.138970 0.009071 0.192422 0.040 Uiso 1 1 calc R U . . .
H01O H 0.277799 0.037916 0.175366 0.040 Uiso 1 1 calc R U . . .
C01A C 0.45338(18) 0.11144(12) 0.67134(9) 0.0275(4) Uani 1 1 d . . . . .
H01P H 0.491151 0.063543 0.691081 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.493111 0.159010 0.680505 0.041 Uiso 1 1 calc R U . . .
H01R H 0.464907 0.109763 0.632045 0.041 Uiso 1 1 calc R U . . .
C01B C 0.67549(19) 0.16621(12) 0.07891(9) 0.0302(5) Uani 1 1 d . . . . .
H01S H 0.744855 0.200345 0.085504 0.036 Uiso 1 1 calc R U . . .
H01T H 0.625570 0.195021 0.049940 0.036 Uiso 1 1 calc R U . . .
C01C C -0.05877(17) 0.31821(12) 0.72610(8) 0.0223(4) Uani 1 1 d . . . . .
H01U H -0.049237 0.262668 0.716698 0.027 Uiso 1 1 calc R U . . .
C01D C 0.47783(18) 0.40760(12) 0.23626(8) 0.0247(4) Uani 1 1 d . . . . .
H01V H 0.559301 0.423602 0.242108 0.030 Uiso 1 1 calc R U . . .
C01E C 0.31306(17) 0.11459(11) 0.68774(8) 0.0209(4) Uani 1 1 d . . . . .
C01F C 0.04193(18) 0.40046(12) 0.17261(8) 0.0248(4) Uani 1 1 d . . . . .
H01W H -0.040681 0.381603 0.166487 0.037 Uiso 1 1 calc R U . . .
H01X H 0.092859 0.405837 0.138314 0.037 Uiso 1 1 calc R U . . .
H01Y H 0.033864 0.452413 0.185890 0.037 Uiso 1 1 calc R U . . .
C01G C 0.16530(18) 0.10403(12) -0.00848(8) 0.0252(4) Uani 1 1 d . . . . .
H01Z H 0.201353 0.061197 -0.025397 0.030 Uiso 1 1 calc R U . . .
C01H C 0.29494(18) 0.43176(11) 0.72240(8) 0.0240(4) Uani 1 1 d . . . . .
H010 H 0.371397 0.458899 0.721213 0.029 Uiso 1 1 calc R U . . .
C01I C 0.07539(18) 0.43128(12) 0.73691(8) 0.0253(4) Uani 1 1 d . . . . .
H011 H -0.000023 0.458038 0.745779 0.030 Uiso 1 1 calc R U . . .
C01J C 0.38000(19) 0.46170(12) 0.23953(8) 0.0259(4) Uani 1 1 d . . . . .
H012 H 0.393799 0.514208 0.247188 0.031 Uiso 1 1 calc R U . . .
C01K C 0.40781(18) 0.09643(12) 0.25333(8) 0.0262(4) Uani 1 1 d . . . . .
H013 H 0.384244 0.049867 0.279635 0.039 Uiso 1 1 calc R U . . .
H014 H 0.487620 0.116313 0.262361 0.039 Uiso 1 1 calc R U . . .
H015 H 0.415441 0.081104 0.216579 0.039 Uiso 1 1 calc R U . . .
C01L C 0.50193(18) 0.29989(13) 0.74533(9) 0.0304(5) Uani 1 1 d . . . . .
H018 H 0.580301 0.274094 0.734741 0.046 Uiso 1 1 calc R U . . .
H019 H 0.456672 0.264197 0.773858 0.046 Uiso 1 1 calc R U . . .
H020 H 0.519469 0.349797 0.759148 0.046 Uiso 1 1 calc R U . . .
C01M C 0.2608(2) 0.03607(11) 0.67430(9) 0.0273(4) Uani 1 1 d . . . . .
H021 H 0.303525 -0.009272 0.694715 0.041 Uiso 1 1 calc R U . . .
H022 H 0.274070 0.033583 0.635149 0.041 Uiso 1 1 calc R U . . .
H023 H 0.171608 0.033925 0.684467 0.041 Uiso 1 1 calc R U . . .
C01N C 0.49374(18) 0.37353(12) 0.65089(9) 0.0266(4) Uani 1 1 d . . . . .
H024 H 0.570597 0.346778 0.639492 0.040 Uiso 1 1 calc R U . . .
H025 H 0.514093 0.422687 0.665048 0.040 Uiso 1 1 calc R U . . .
H026 H 0.442066 0.386627 0.619579 0.040 Uiso 1 1 calc R U . . .
C01O C 0.42255(16) 0.31801(11) 0.69555(8) 0.0216(4) Uani 1 1 d . . . . .
H027 H 0.408860 0.266634 0.681224 0.026 Uiso 1 1 calc R U . . .
C01P C 0.57761(17) 0.27860(12) 0.22070(9) 0.0266(4) Uani 1 1 d . . . . .
H028 H 0.552431 0.225549 0.211833 0.032 Uiso 1 1 calc R U . . .
C01Q C -0.01859(19) 0.10050(14) -0.06679(9) 0.0327(5) Uani 1 1 d . . . . .
H029 H 0.040045 0.071676 -0.089059 0.049 Uiso 1 1 calc R U . . .
H02A H -0.058999 0.143840 -0.090147 0.049 Uiso 1 1 calc R U . . .
H02B H -0.081680 0.063670 -0.048691 0.049 Uiso 1 1 calc R U . . .
C01R C 0.02159(19) 0.16943(13) 0.40796(9) 0.0307(5) Uani 1 1 d . . . . .
H02C H 0.060184 0.125853 0.432551 0.037 Uiso 1 1 calc R U . . .
H02D H 0.087848 0.197252 0.383794 0.037 Uiso 1 1 calc R U . . .
C01S C 0.48959(18) 0.25806(12) 0.55057(9) 0.0274(4) Uani 1 1 d . . . . .
H02E H 0.505539 0.244490 0.589247 0.041 Uiso 1 1 calc R U . . .
H02F H 0.438551 0.306976 0.545414 0.041 Uiso 1 1 calc R U . . .
H02G H 0.568727 0.266501 0.529247 0.041 Uiso 1 1 calc R U . . .
C01U C 0.7235(2) 0.08670(12) 0.06360(9) 0.0300(5) Uani 1 1 d . . . . .
H02H H 0.800048 0.093325 0.039454 0.036 Uiso 1 1 calc R U . . .
H02I H 0.660093 0.060114 0.045407 0.036 Uiso 1 1 calc R U . . .
C01V C 0.48097(18) 0.05066(13) 0.42430(8) 0.0273(4) Uani 1 1 d . . . . .
H02J H 0.568153 0.039631 0.432299 0.041 Uiso 1 1 calc R U . . .
H02K H 0.476769 0.084702 0.389145 0.041 Uiso 1 1 calc R U . . .
H02L H 0.439053 0.000301 0.422760 0.041 Uiso 1 1 calc R U . . .
C01W C 0.18596(19) 0.47096(12) 0.73633(9) 0.0276(4) Uani 1 1 d . . . . .
H02M H 0.187251 0.523778 0.745261 0.033 Uiso 1 1 calc R U . . .
C01X C 0.05064(18) 0.13495(12) -0.02432(8) 0.0253(4) Uani 1 1 d . . . . .
C01Y C 0.06206(18) 0.11904(12) 0.76535(8) 0.0245(4) Uani 1 1 d . . . . .
H02N H 0.071755 0.076460 0.795909 0.037 Uiso 1 1 calc R U . . .
H02O H 0.051644 0.095400 0.732012 0.037 Uiso 1 1 calc R U . . .
H02P H -0.011266 0.151969 0.772949 0.037 Uiso 1 1 calc R U . . .
C01Z C 0.75009(18) 0.03997(12) 0.11913(9) 0.0280(4) Uani 1 1 d . . . . .
H02Q H 0.732560 -0.017422 0.120116 0.034 Uiso 1 1 calc R U . . .
H02R H 0.837727 0.045710 0.127674 0.034 Uiso 1 1 calc R U . . .
B1 B 0.25237(19) 0.23095(12) 0.10459(9) 0.0181(4) Uani 1 1 d . . . . .
C020 C -0.12803(19) 0.31383(13) 0.78248(9) 0.0298(4) Uani 1 1 d . . . . .
H02S H -0.208123 0.287949 0.781611 0.045 Uiso 1 1 calc R U . . .
H02T H -0.142088 0.367920 0.791804 0.045 Uiso 1 1 calc R U . . .
H02U H -0.077947 0.282839 0.809893 0.045 Uiso 1 1 calc R U . . .
C021 C -0.13833(18) 0.36651(13) 0.68363(9) 0.0287(4) Uani 1 1 d . . . . .
H02V H -0.217371 0.339570 0.682350 0.043 Uiso 1 1 calc R U . . .
H02W H -0.093989 0.370804 0.647755 0.043 Uiso 1 1 calc R U . . .
H02X H -0.154494 0.420046 0.693630 0.043 Uiso 1 1 calc R U . . .
C023 C 0.80027(19) 0.45248(13) -0.03962(9) 0.0325(5) Uani 1 1 d . . . . .
H02Y H 0.804689 0.511335 -0.047780 0.039 Uiso 1 1 calc R U . . .
H02Z H 0.869107 0.432536 -0.016426 0.039 Uiso 1 1 calc R U . . .
C025 C 0.66879(19) 0.31535(14) 0.17456(9) 0.0331(5) Uani 1 1 d . . . . .
H030 H 0.738469 0.278074 0.170086 0.050 Uiso 1 1 calc R U . . .
H031 H 0.700180 0.365501 0.183684 0.050 Uiso 1 1 calc R U . . .
H032 H 0.625796 0.325895 0.140521 0.050 Uiso 1 1 calc R U . . .
C026 C 0.64489(19) 0.26415(15) 0.27424(10) 0.0357(5) Uani 1 1 d . . . . .
H033 H 0.717404 0.229072 0.269814 0.054 Uiso 1 1 calc R U . . .
H034 H 0.588065 0.238921 0.303510 0.054 Uiso 1 1 calc R U . . .
H035 H 0.672053 0.315258 0.283526 0.054 Uiso 1 1 calc R U . . .
C027 C 0.8060(2) 0.41438(15) -0.09175(10) 0.0388(5) Uani 1 1 d . . . . .
H036 H 0.855148 0.446701 -0.121425 0.047 Uiso 1 1 calc R U . . .
H037 H 0.841553 0.359553 -0.085960 0.047 Uiso 1 1 calc R U . . .
C029 C 0.6744(2) 0.42702(15) -0.01181(9) 0.0359(5) Uani 1 1 d . . . . .
H038 H 0.686019 0.388355 0.021327 0.043 Uiso 1 1 calc R U . . .
H039 H 0.627061 0.473924 -0.001244 0.043 Uiso 1 1 calc R U . . .
C02A C -0.0729(2) 0.13627(14) 0.37462(10) 0.0359(5) Uani 1 1 d . . . . .
H03A H -0.053383 0.079903 0.370283 0.043 Uiso 1 1 calc R U . . .
H03B H -0.076926 0.168087 0.338160 0.043 Uiso 1 1 calc R U . . .
C02E C -0.1757(2) 0.22086(14) 0.43077(11) 0.0371(5) Uani 1 1 d . . . . .
H03C H -0.202056 0.266727 0.404477 0.044 Uiso 1 1 calc R U . . .
H03D H -0.225434 0.221624 0.465530 0.044 Uiso 1 1 calc R U . . .
C02H C 0.6617(2) 0.07797(14) 0.15891(9) 0.0378(5) Uani 1 1 d . . . . .
H03E H 0.600445 0.038499 0.176512 0.045 Uiso 1 1 calc R U . . .
H03F H 0.708744 0.096892 0.187635 0.045 Uiso 1 1 calc R U . . .
C02I C 0.6710(2) 0.41408(18) -0.10362(10) 0.0439(6) Uani 1 1 d . . . . .
H03G H 0.642341 0.467734 -0.119746 0.053 Uiso 1 1 calc R U . . .
H03H H 0.655719 0.375295 -0.128890 0.053 Uiso 1 1 calc R U . . .
C02P C -0.1928(2) 0.14362(15) 0.40862(11) 0.0396(5) Uani 1 1 d . . . . .
H03I H -0.265870 0.146529 0.385973 0.047 Uiso 1 1 calc R U . . .
H03J H -0.202351 0.098341 0.438302 0.047 Uiso 1 1 calc R U . . .
B2 B 0.23677(18) 0.21526(12) 0.60218(9) 0.0183(4) Uani 1 1 d . . . . .
Li2X Li 0.0465(3) 0.21054(19) 0.64955(13) 0.0215(6) Uani 1 1 d . . . . .
Li2Y Li 0.4441(3) 0.2023(2) 0.14091(14) 0.0247(7) Uani 1 1 d . . . . .
Li2Z Li 0.0356(3) 0.3156(2) 0.46546(15) 0.0290(7) Uani 1 1 d . . . . .
Li30 Li 0.4695(3) 0.3206(2) -0.03677(15) 0.0289(7) Uani 1 1 d . . . . .
O1_1 O 0.1710(5) 0.3385(4) 0.4112(4) 0.0281(8) Uani 0.762(6) 1 d D U P A 1
C1_1 C 0.2896(6) 0.3009(3) 0.4250(4) 0.0348(8) Uani 0.762(6) 1 d D U P A 1
H1A_1 H 0.295938 0.246947 0.413695 0.042 Uiso 0.762(6) 1 calc R U P A 1
H1B_1 H 0.299314 0.296084 0.464710 0.042 Uiso 0.762(6) 1 calc R U P A 1
C2_1 C 0.3873(3) 0.3543(2) 0.39446(16) 0.0542(10) Uani 0.762(6) 1 d D U P A 1
H2A_1 H 0.402647 0.342993 0.356520 0.065 Uiso 0.762(6) 1 calc R U P A 1
H2B_1 H 0.466471 0.349639 0.413048 0.065 Uiso 0.762(6) 1 calc R U P A 1
C3_1 C 0.3240(4) 0.4372(3) 0.3966(2) 0.0577(12) Uani 0.762(6) 1 d D U P A 1
H3A_1 H 0.335552 0.456471 0.431846 0.069 Uiso 0.762(6) 1 calc R U P A 1
H3B_1 H 0.357622 0.477046 0.366637 0.069 Uiso 0.762(6) 1 calc R U P A 1
C4_1 C 0.1893(4) 0.4215(4) 0.3900(3) 0.0432(11) Uani 0.762(6) 1 d D U P A 1
H4A_1 H 0.134972 0.456277 0.410587 0.052 Uiso 0.762(6) 1 calc R U P A 1
H4B_1 H 0.170013 0.431828 0.351065 0.052 Uiso 0.762(6) 1 calc R U P A 1
O1_2 O 0.1811(17) 0.3440(16) 0.4074(15) 0.0341(19) Uani 0.238(6) 1 d D U P A 2
C1_2 C 0.291(2) 0.3000(9) 0.4255(13) 0.0386(19) Uani 0.238(6) 1 d D U P A 2
H1A_2 H 0.328265 0.269793 0.396911 0.046 Uiso 0.238(6) 1 calc R U P A 2
H1B_2 H 0.271753 0.262231 0.458957 0.046 Uiso 0.238(6) 1 calc R U P A 2
C2_2 C 0.3780(10) 0.3641(7) 0.4368(5) 0.0517(18) Uani 0.238(6) 1 d D U P A 2
H2A_2 H 0.465618 0.345101 0.436129 0.062 Uiso 0.238(6) 1 calc R U P A 2
H2B_2 H 0.355620 0.382618 0.472284 0.062 Uiso 0.238(6) 1 calc R U P A 2
C3_2 C 0.3555(14) 0.4292(9) 0.3895(7) 0.052(2) Uani 0.238(6) 1 d D U P A 2
H3A_2 H 0.378203 0.482249 0.398113 0.063 Uiso 0.238(6) 1 calc R U P A 2
H3B_2 H 0.402797 0.418257 0.355833 0.063 Uiso 0.238(6) 1 calc R U P A 2
C4_2 C 0.2178(13) 0.4238(14) 0.3843(10) 0.043(2) Uani 0.238(6) 1 d D U P A 2
H4A_2 H 0.172825 0.463778 0.404086 0.051 Uiso 0.238(6) 1 calc R U P A 2
H4B_2 H 0.197959 0.434360 0.345467 0.051 Uiso 0.238(6) 1 calc R U P A 2
O1_3 O -0.0951(9) 0.3986(9) 0.4533(4) 0.0343(12) Uani 0.61(2) 1 d D U P A 1
C1_3 C -0.1422(8) 0.4337(8) 0.4019(3) 0.0363(14) Uani 0.61(2) 1 d D U P A 1
H1A_3 H -0.122670 0.399218 0.373229 0.044 Uiso 0.61(2) 1 calc R U P A 1
H1B_3 H -0.106779 0.487109 0.389912 0.044 Uiso 0.61(2) 1 calc R U P A 1
C2_3 C -0.2815(8) 0.4396(6) 0.4143(3) 0.0423(14) Uani 0.61(2) 1 d D U P A 1
H2A_3 H -0.322224 0.388507 0.411714 0.051 Uiso 0.61(2) 1 calc R U P A 1
H2B_3 H -0.319900 0.482647 0.389270 0.051 Uiso 0.61(2) 1 calc R U P A 1
C3_3 C -0.2899(6) 0.4589(5) 0.4731(3) 0.0393(13) Uani 0.61(2) 1 d D U P A 1
H3A_3 H -0.313653 0.515613 0.474126 0.047 Uiso 0.61(2) 1 calc R U P A 1
H3B_3 H -0.351947 0.424869 0.495782 0.047 Uiso 0.61(2) 1 calc R U P A 1
C4_3 C -0.1604(8) 0.4415(5) 0.4933(3) 0.0355(12) Uani 0.61(2) 1 d D U P A 1
H4A_3 H -0.117699 0.491811 0.496212 0.043 Uiso 0.61(2) 1 calc R U P A 1
H4B_3 H -0.164697 0.408582 0.529564 0.043 Uiso 0.61(2) 1 calc R U P A 1
O1_4 O -0.0843(15) 0.4006(15) 0.4554(6) 0.0368(17) Uani 0.39(2) 1 d D U P A 2
C1_4 C -0.1179(11) 0.4408(12) 0.4032(5) 0.0346(18) Uani 0.39(2) 1 d D U P A 2
H1A_4 H -0.098314 0.406453 0.374487 0.042 Uiso 0.39(2) 1 calc R U P A 2
H1B_4 H -0.071418 0.491044 0.393794 0.042 Uiso 0.39(2) 1 calc R U P A 2
C2_4 C -0.2555(11) 0.4583(8) 0.4077(4) 0.0380(17) Uani 0.39(2) 1 d D U P A 2
H2A_4 H -0.300976 0.423991 0.386579 0.046 Uiso 0.39(2) 1 calc R U P A 2
H2B_4 H -0.273450 0.514921 0.393911 0.046 Uiso 0.39(2) 1 calc R U P A 2
C3_4 C -0.2931(10) 0.4404(9) 0.4683(5) 0.0434(18) Uani 0.39(2) 1 d D U P A 2
H3A_4 H -0.338312 0.486569 0.481097 0.052 Uiso 0.39(2) 1 calc R U P A 2
H3B_4 H -0.347146 0.393199 0.475477 0.052 Uiso 0.39(2) 1 calc R U P A 2
C4_4 C -0.1736(13) 0.4244(9) 0.4962(5) 0.0419(18) Uani 0.39(2) 1 d D U P A 2
H4A_4 H -0.145959 0.473051 0.509890 0.050 Uiso 0.39(2) 1 calc R U P A 2
H4B_4 H -0.183940 0.381285 0.527350 0.050 Uiso 0.39(2) 1 calc R U P A 2
O1_5 O 0.3515(5) 0.3634(6) -0.0911(7) 0.0287(9) Uani 0.688(5) 1 d D U P B 1
C1_5 C 0.2260(6) 0.3352(3) -0.0782(3) 0.0320(11) Uani 0.688(5) 1 d D U P B 1
H1A_5 H 0.223044 0.292139 -0.046853 0.038 Uiso 0.688(5) 1 calc R U P B 1
H1B_5 H 0.191770 0.315190 -0.109904 0.038 Uiso 0.688(5) 1 calc R U P B 1
C2_5 C 0.1558(3) 0.4091(2) -0.06438(14) 0.0377(8) Uani 0.688(5) 1 d D U P B 1
H2A_5 H 0.065551 0.404648 -0.068651 0.045 Uiso 0.688(5) 1 calc R U P B 1
H2B_5 H 0.169095 0.418414 -0.026631 0.045 Uiso 0.688(5) 1 calc R U P B 1
C3_5 C 0.2114(5) 0.4744(3) -0.1052(2) 0.0406(12) Uani 0.688(5) 1 d D U P B 1
H3A_5 H 0.205511 0.526339 -0.090983 0.049 Uiso 0.688(5) 1 calc R U P B 1
H3B_5 H 0.169458 0.479112 -0.139938 0.049 Uiso 0.688(5) 1 calc R U P B 1
C4_5 C 0.3455(5) 0.4474(4) -0.1126(3) 0.0362(12) Uani 0.688(5) 1 d D U P B 1
H4A_5 H 0.373159 0.455452 -0.151658 0.043 Uiso 0.688(5) 1 calc R U P B 1
H4B_5 H 0.399852 0.478304 -0.092664 0.043 Uiso 0.688(5) 1 calc R U P B 1
O1_6 O 0.3464(12) 0.3573(13) -0.0896(15) 0.0304(18) Uani 0.312(5) 1 d D U P B 2
C1_6 C 0.2184(12) 0.3405(8) -0.0725(7) 0.0343(18) Uani 0.312(5) 1 d D U P B 2
H1A_6 H 0.202311 0.347262 -0.033639 0.041 Uiso 0.312(5) 1 calc R U P B 2
H1B_6 H 0.198329 0.285145 -0.077139 0.041 Uiso 0.312(5) 1 calc R U P B 2
C2_6 C 0.1414(6) 0.3995(5) -0.1082(3) 0.0405(15) Uani 0.312(5) 1 d D U P B 2
H2A_6 H 0.061277 0.412000 -0.089366 0.049 Uiso 0.312(5) 1 calc R U P B 2
H2B_6 H 0.125238 0.379606 -0.142816 0.049 Uiso 0.312(5) 1 calc R U P B 2
C3_6 C 0.2260(11) 0.4720(6) -0.1179(6) 0.0398(18) Uani 0.312(5) 1 d D U P B 2
H3A_6 H 0.207647 0.506740 -0.152101 0.048 Uiso 0.312(5) 1 calc R U P B 2
H3B_6 H 0.216900 0.503791 -0.087210 0.048 Uiso 0.312(5) 1 calc R U P B 2
C4_6 C 0.3541(10) 0.4349(9) -0.1219(7) 0.0354(19) Uani 0.312(5) 1 d D U P B 2
H4A_6 H 0.379398 0.429752 -0.160244 0.042 Uiso 0.312(5) 1 calc R U P B 2
H4B_6 H 0.415473 0.468057 -0.107490 0.042 Uiso 0.312(5) 1 calc R U P B 2
O1_7 O 0.5280(6) 0.2202(5) -0.0669(5) 0.0302(7) Uani 0.789(12) 1 d D U P B 1
C1_7 C 0.6519(5) 0.1890(3) -0.07480(19) 0.0362(10) Uani 0.789(12) 1 d D U P B 1
H1A_7 H 0.674975 0.151908 -0.042371 0.043 Uiso 0.789(12) 1 calc R U P B 1
H1B_7 H 0.712439 0.232828 -0.081319 0.043 Uiso 0.789(12) 1 calc R U P B 1
C2_7 C 0.6503(3) 0.1453(3) -0.1243(2) 0.0343(9) Uani 0.789(12) 1 d D U P B 1
H2A_7 H 0.667871 0.181810 -0.158462 0.041 Uiso 0.789(12) 1 calc R U P B 1
H2B_7 H 0.711341 0.100430 -0.122137 0.041 Uiso 0.789(12) 1 calc R U P B 1
C3_7 C 0.5189(4) 0.1155(3) -0.1207(2) 0.0368(10) Uani 0.789(12) 1 d D U P B 1
H3A_7 H 0.510146 0.065243 -0.095265 0.044 Uiso 0.789(12) 1 calc R U P B 1
H3B_7 H 0.492248 0.106809 -0.156900 0.044 Uiso 0.789(12) 1 calc R U P B 1
C4_7 C 0.4456(5) 0.1829(5) -0.0993(5) 0.0325(10) Uani 0.789(12) 1 d D U P B 1
H4A_7 H 0.417669 0.221883 -0.129841 0.039 Uiso 0.789(12) 1 calc R U P B 1
H4B_7 H 0.371636 0.162093 -0.076768 0.039 Uiso 0.789(12) 1 calc R U P B 1
O1_8 O 0.533(2) 0.226(2) -0.0649(19) 0.0312(19) Uani 0.211(12) 1 d D U P B 2
C1_8 C 0.6565(17) 0.2077(8) -0.0860(8) 0.0322(19) Uani 0.211(12) 1 d D U P B 2
H1A_8 H 0.717451 0.209189 -0.057829 0.039 Uiso 0.211(12) 1 calc R U P B 2
H1B_8 H 0.680983 0.246975 -0.117987 0.039 Uiso 0.211(12) 1 calc R U P B 2
C2_8 C 0.6522(11) 0.1253(8) -0.1021(9) 0.0359(18) Uani 0.211(12) 1 d D U P B 2
H2A_8 H 0.690319 0.085511 -0.074636 0.043 Uiso 0.211(12) 1 calc R U P B 2
H2B_8 H 0.696853 0.123211 -0.137925 0.043 Uiso 0.211(12) 1 calc R U P B 2
C3_8 C 0.5148(14) 0.1091(12) -0.1050(8) 0.0334(19) Uani 0.211(12) 1 d D U P B 2
H3A_8 H 0.497344 0.095540 -0.141391 0.040 Uiso 0.211(12) 1 calc R U P B 2
H3B_8 H 0.488270 0.064430 -0.077020 0.040 Uiso 0.211(12) 1 calc R U P B 2
C4_8 C 0.4485(17) 0.186(2) -0.095(2) 0.032(2) Uani 0.211(12) 1 d D U P B 2
H4A_8 H 0.430304 0.218693 -0.129554 0.039 Uiso 0.211(12) 1 calc R U P B 2
H4B_8 H 0.369413 0.174167 -0.073032 0.039 Uiso 0.211(12) 1 calc R U P B 2
O1_9 O -0.1115(7) 0.1598(4) 0.6488(3) 0.0250(9) Uani 0.690(16) 1 d D U P C 1
C1_9 C -0.2019(7) 0.1929(3) 0.6108(3) 0.0275(10) Uani 0.690(16) 1 d D U P C 1
H1A_9 H -0.166793 0.238022 0.585359 0.033 Uiso 0.690(16) 1 calc R U P C 1
H1B_9 H -0.277286 0.211755 0.630320 0.033 Uiso 0.690(16) 1 calc R U P C 1
C2_9 C -0.2319(14) 0.1240(4) 0.5805(3) 0.0283(11) Uani 0.690(16) 1 d D U P C 1
H2A_9 H -0.176153 0.123270 0.547439 0.034 Uiso 0.690(16) 1 calc R U P C 1
H2B_9 H -0.319216 0.127474 0.569935 0.034 Uiso 0.690(16) 1 calc R U P C 1
C3_9 C -0.2101(7) 0.0501(3) 0.6220(3) 0.0330(12) Uani 0.690(16) 1 d D U P C 1
H3A_9 H -0.290192 0.025364 0.635724 0.040 Uiso 0.690(16) 1 calc R U P C 1
H3B_9 H -0.157780 0.010169 0.605160 0.040 Uiso 0.690(16) 1 calc R U P C 1
C4_9 C -0.1455(6) 0.0784(3) 0.66757(18) 0.0291(10) Uani 0.690(16) 1 d D U P C 1
H4A_9 H -0.201622 0.075512 0.700787 0.035 Uiso 0.690(16) 1 calc R U P C 1
H4B_9 H -0.070569 0.045000 0.676076 0.035 Uiso 0.690(16) 1 calc R U P C 1
O1_10 O -0.1211(18) 0.1670(9) 0.6459(7) 0.0279(17) Uani 0.310(16) 1 d D U P C 2
C1_10 C -0.1846(13) 0.0978(8) 0.6739(4) 0.0320(17) Uani 0.310(16) 1 d D U P C 2
H1A_10 H -0.255455 0.114206 0.697367 0.038 Uiso 0.310(16) 1 calc R U P C 2
H1B_10 H -0.127138 0.063659 0.697081 0.038 Uiso 0.310(16) 1 calc R U P C 2
C2_10 C -0.2297(16) 0.0535(8) 0.6306(5) 0.0288(18) Uani 0.310(16) 1 d D U P C 2
H2A_10 H -0.314882 0.033827 0.640457 0.035 Uiso 0.310(16) 1 calc R U P C 2
H2B_10 H -0.173969 0.007587 0.625132 0.035 Uiso 0.310(16) 1 calc R U P C 2
C3_10 C -0.228(3) 0.1149(10) 0.5794(6) 0.0271(17) Uani 0.310(16) 1 d D U P C 2
H3A_10 H -0.167089 0.098929 0.551285 0.032 Uiso 0.310(16) 1 calc R U P C 2
H3B_10 H -0.311074 0.120612 0.564262 0.032 Uiso 0.310(16) 1 calc R U P C 2
C4_10 C -0.1903(17) 0.1921(7) 0.5980(5) 0.0281(18) Uani 0.310(16) 1 d D U P C 2
H4A_10 H -0.137787 0.223996 0.569386 0.034 Uiso 0.310(16) 1 calc R U P C 2
H4B_10 H -0.264439 0.224432 0.607188 0.034 Uiso 0.310(16) 1 calc R U P C 2


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
Te01 B1 2.259(2) . ?
Te01 Li2Y 2.683(3) . ?
Te01 Li30 2.763(4) . ?
Te02 B2 2.260(2) . ?
Te02 Li2X 2.678(3) . ?
Te02 Li2Z 2.794(4) . ?
O003 C02H 1.435(3) . ?
O003 C01B 1.446(2) . ?
O003 Li2Y 1.954(3) . ?
O006 C02E 1.440(2) . ?
O006 C01R 1.448(2) . ?
O006 Li2Z 1.987(4) . ?
N007 C00D 1.455(2) . ?
N007 C00P 1.509(2) . ?
N007 C00K 1.511(2) . ?
N007 Li2X 2.075(3) . ?
N00A C00L 1.454(2) . ?
N00A C00M 1.510(2) . ?
N00A C00S 1.510(2) . ?
N00A Li2Y 2.077(4) . ?
O00B C029 1.439(3) . ?
O00B C02I 1.442(3) . ?
O00B Li30 1.927(4) . ?
C00D C015 1.416(2) . ?
C00D C00X 1.422(2) . ?
C00E C00S 1.532(2) . ?
C00E C00I 1.534(3) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00F C00G 1.511(3) . ?
C00F H00C 0.9800 . ?
C00F H00D 0.9800 . ?
C00F H00E 0.9800 . ?
C00G C00N 1.400(3) . ?
C00G C00R 1.417(3) . ?
C00H C00K 1.529(2) . ?
C00H H00F 0.9800 . ?
C00H H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C00I C018 1.545(3) . ?
C00I C019 1.549(2) . ?
C00I C00M 1.556(2) . ?
C00J C00Q 1.516(3) . ?
C00J H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00K C01Y 1.533(2) . ?
C00K C00V 1.538(3) . ?
C00L C00U 1.414(2) . ?
C00L C012 1.424(2) . ?
C00M B1 1.460(3) . ?
C00M Li2Y 2.201(4) . ?
C00N C00W 1.390(3) . ?
C00N H00N 0.9500 . ?
C00O C00W 1.390(3) . ?
C00O C00T 1.396(3) . ?
C00O H00O 0.9500 . ?
C00P B2 1.461(3) . ?
C00P C01E 1.559(2) . ?
C00P Li2X 2.172(4) . ?
C00Q C01G 1.399(3) . ?
C00Q C013 1.417(3) . ?
C00R C00T 1.416(3) . ?
C00R B2 1.601(3) . ?
C00S C010 1.526(2) . ?
C00S C01K 1.535(2) . ?
C00T C01S 1.508(3) . ?
C00U C00Y 1.396(2) . ?
C00U C017 1.518(2) . ?
C00V C01E 1.534(3) . ?
C00V H00L 0.9900 . ?
C00V H00M 0.9900 . ?
C00W C01V 1.511(2) . ?
C00X C01I 1.395(3) . ?
C00X C01C 1.525(2) . ?
C00Y C01J 1.380(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C016 1.396(3) . ?
C00Z C013 1.417(3) . ?
C00Z C011 1.504(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 C01D 1.395(3) . ?
C012 C01P 1.525(3) . ?
C013 B1 1.603(3) . ?
C014 C017 1.538(3) . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 C01H 1.395(2) . ?
C015 C01O 1.520(2) . ?
C016 C01X 1.389(3) . ?
C016 H016 0.9500 . ?
C017 C01F 1.527(3) . ?
C017 H017 1.0000 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A C01E 1.545(3) . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B C01U 1.518(3) . ?
C01B H01S 0.9900 . ?
C01B H01T 0.9900 . ?
C01C C021 1.533(3) . ?
C01C C020 1.540(3) . ?
C01C H01U 1.0000 . ?
C01D C01J 1.385(3) . ?
C01D H01V 0.9500 . ?
C01E C01M 1.540(3) . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01G C01X 1.387(3) . ?
C01G H01Z 0.9500 . ?
C01H C01W 1.384(3) . ?
C01H H010 0.9500 . ?
C01I C01W 1.380(3) . ?
C01I H011 0.9500 . ?
C01J H012 0.9500 . ?
C01K H013 0.9800 . ?
C01K H014 0.9800 . ?
C01K H015 0.9800 . ?
C01L C01O 1.536(3) . ?
C01L H018 0.9800 . ?
C01L H019 0.9800 . ?
C01L H020 0.9800 . ?
C01M H021 0.9800 . ?
C01M H022 0.9800 . ?
C01M H023 0.9800 . ?
C01N C01O 1.533(3) . ?
C01N H024 0.9800 . ?
C01N H025 0.9800 . ?
C01N H026 0.9800 . ?
C01O H027 1.0000 . ?
C01P C025 1.538(3) . ?
C01P C026 1.538(3) . ?
C01P H028 1.0000 . ?
C01Q C01X 1.513(3) . ?
C01Q H029 0.9800 . ?
C01Q H02A 0.9800 . ?
C01Q H02B 0.9800 . ?
C01R C02A 1.513(3) . ?
C01R H02C 0.9900 . ?
C01R H02D 0.9900 . ?
C01S H02E 0.9800 . ?
C01S H02F 0.9800 . ?
C01S H02G 0.9800 . ?
C01U C01Z 1.530(3) . ?
C01U H02H 0.9900 . ?
C01U H02I 0.9900 . ?
C01V H02J 0.9800 . ?
C01V H02K 0.9800 . ?
C01V H02L 0.9800 . ?
C01W H02M 0.9500 . ?
C01Y H02N 0.9800 . ?
C01Y H02O 0.9800 . ?
C01Y H02P 0.9800 . ?
C01Z C02H 1.526(3) . ?
C01Z H02Q 0.9900 . ?
C01Z H02R 0.9900 . ?
B1 Li2Y 2.316(4) . ?
C020 H02S 0.9800 . ?
C020 H02T 0.9800 . ?
C020 H02U 0.9800 . ?
C021 H02V 0.9800 . ?
C021 H02W 0.9800 . ?
C021 H02X 0.9800 . ?
C023 C027 1.520(3) . ?
C023 C029 1.530(3) . ?
C023 H02Y 0.9900 . ?
C023 H02Z 0.9900 . ?
C025 H030 0.9800 . ?
C025 H031 0.9800 . ?
C025 H032 0.9800 . ?
C026 H033 0.9800 . ?
C026 H034 0.9800 . ?
C026 H035 0.9800 . ?
C027 C02I 1.502(3) . ?
C027 H036 0.9900 . ?
C027 H037 0.9900 . ?
C029 H038 0.9900 . ?
C029 H039 0.9900 . ?
C02A C02P 1.514(3) . ?
C02A H03A 0.9900 . ?
C02A H03B 0.9900 . ?
C02E C02P 1.504(3) . ?
C02E H03C 0.9900 . ?
C02E H03D 0.9900 . ?
C02H H03E 0.9900 . ?
C02H H03F 0.9900 . ?
C02I H03G 0.9900 . ?
C02I H03H 0.9900 . ?
C02P H03I 0.9900 . ?
C02P H03J 0.9900 . ?
B2 Li2X 2.301(4) . ?
Li2X O1_9 1.927(7) . ?
Li2X O1_10 1.979(14) . ?
Li2Z O1_4 1.910(15) . ?
Li2Z O1_1 1.935(9) . ?
Li2Z O1_3 1.971(9) . ?
Li2Z O1_2 2.09(3) . ?
Li30 O1_8 1.930(17) . ?
Li30 O1_6 1.95(3) . ?
Li30 O1_5 1.961(12) . ?
Li30 O1_7 2.020(6) . ?
O1_1 C4_1 1.445(4) . ?
O1_1 C1_1 1.452(4) . ?
C1_1 C2_1 1.505(6) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.550(5) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.505(5) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C4_2 1.447(7) . ?
O1_2 C1_2 1.448(7) . ?
C1_2 C2_2 1.513(8) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.521(7) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.504(7) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C1_3 1.446(5) . ?
O1_3 C4_3 1.449(6) . ?
C1_3 C2_3 1.518(5) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.536(5) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.519(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C1_4 1.439(7) . ?
O1_4 C4_4 1.448(6) . ?
C1_4 C2_4 1.506(6) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.524(7) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.500(7) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_5 C4_5 1.449(5) . ?
O1_5 C1_5 1.449(4) . ?
C1_5 C2_5 1.515(5) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.503(5) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.514(5) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_6 C4_6 1.443(7) . ?
O1_6 C1_6 1.443(7) . ?
C1_6 C2_6 1.509(7) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.530(7) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.506(7) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_7 C1_7 1.437(4) . ?
O1_7 C4_7 1.443(3) . ?
C1_7 C2_7 1.519(4) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.508(4) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.509(4) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C1_8 1.441(8) . ?
O1_8 C4_8 1.446(7) . ?
C1_8 C2_8 1.505(7) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C3_8 1.519(7) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.508(7) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
O1_9 C4_9 1.442(4) . ?
O1_9 C1_9 1.444(5) . ?
C1_9 C2_9 1.521(5) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.529(5) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.499(5) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
O1_10 C1_10 1.442(7) . ?
O1_10 C4_10 1.448(7) . ?
C1_10 C2_10 1.501(7) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.525(7) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.515(7) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 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
B1 Te01 Li2Y 55.10(9) . . ?
B1 Te01 Li30 114.13(9) . . ?
Li2Y Te01 Li30 114.54(10) . . ?
B2 Te02 Li2X 54.77(8) . . ?
B2 Te02 Li2Z 114.71(9) . . ?
Li2X Te02 Li2Z 117.41(10) . . ?
C02H O003 C01B 106.87(15) . . ?
C02H O003 Li2Y 133.61(16) . . ?
C01B O003 Li2Y 119.52(15) . . ?
C02E O006 C01R 108.70(16) . . ?
C02E O006 Li2Z 124.77(16) . . ?
C01R O006 Li2Z 123.05(16) . . ?
C00D N007 C00P 124.17(14) . . ?
C00D N007 C00K 115.04(14) . . ?
C00P N007 C00K 108.59(13) . . ?
C00D N007 Li2X 111.66(14) . . ?
C00P N007 Li2X 72.67(12) . . ?
C00K N007 Li2X 118.52(14) . . ?
C00L N00A C00M 124.10(14) . . ?
C00L N00A C00S 115.92(14) . . ?
C00M N00A C00S 108.04(13) . . ?
C00L N00A Li2Y 108.84(14) . . ?
C00M N00A Li2Y 73.81(13) . . ?
C00S N00A Li2Y 120.10(14) . . ?
C029 O00B C02I 107.33(17) . . ?
C029 O00B Li30 127.44(17) . . ?
C02I O00B Li30 125.20(18) . . ?
C015 C00D C00X 118.44(16) . . ?
C015 C00D N007 123.88(15) . . ?
C00X C00D N007 117.51(15) . . ?
C00S C00E C00I 107.25(14) . . ?
C00S C00E H00A 110.3 . . ?
C00I C00E H00A 110.3 . . ?
C00S C00E H00B 110.3 . . ?
C00I C00E H00B 110.3 . . ?
H00A C00E H00B 108.5 . . ?
C00G C00F H00C 109.5 . . ?
C00G C00F H00D 109.5 . . ?
H00C C00F H00D 109.5 . . ?
C00G C00F H00E 109.5 . . ?
H00C C00F H00E 109.5 . . ?
H00D C00F H00E 109.5 . . ?
C00N C00G C00R 121.21(17) . . ?
C00N C00G C00F 118.56(16) . . ?
C00R C00G C00F 120.19(16) . . ?
C00K C00H H00F 109.5 . . ?
C00K C00H H00G 109.5 . . ?
H00F C00H H00G 109.5 . . ?
C00K C00H H00H 109.5 . . ?
H00F C00H H00H 109.5 . . ?
H00G C00H H00H 109.5 . . ?
C00E C00I C018 108.94(15) . . ?
C00E C00I C019 111.26(16) . . ?
C018 C00I C019 105.10(15) . . ?
C00E C00I C00M 103.30(14) . . ?
C018 C00I C00M 114.85(15) . . ?
C019 C00I C00M 113.46(15) . . ?
C00Q C00J H00I 109.5 . . ?
C00Q C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
C00Q C00J H00K 109.5 . . ?
H00I C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
N007 C00K C00H 114.49(15) . . ?
N007 C00K C01Y 110.48(15) . . ?
C00H C00K C01Y 107.82(15) . . ?
N007 C00K C00V 103.05(14) . . ?
C00H C00K C00V 110.08(15) . . ?
C01Y C00K C00V 110.91(15) . . ?
C00U C00L C012 118.46(16) . . ?
C00U C00L N00A 123.54(16) . . ?
C012 C00L N00A 117.94(15) . . ?
B1 C00M N00A 126.45(15) . . ?
B1 C00M C00I 125.54(16) . . ?
N00A C00M C00I 107.76(14) . . ?
B1 C00M Li2Y 75.48(14) . . ?
N00A C00M Li2Y 64.99(12) . . ?
C00I C00M Li2Y 131.25(15) . . ?
C00W C00N C00G 122.10(17) . . ?
C00W C00N H00N 119.0 . . ?
C00G C00N H00N 119.0 . . ?
C00W C00O C00T 121.83(17) . . ?
C00W C00O H00O 119.1 . . ?
C00T C00O H00O 119.1 . . ?
B2 C00P N007 126.30(15) . . ?
B2 C00P C01E 125.79(15) . . ?
N007 C00P C01E 107.66(15) . . ?
B2 C00P Li2X 75.82(14) . . ?
N007 C00P Li2X 65.78(12) . . ?
C01E C00P Li2X 129.58(15) . . ?
C01G C00Q C013 121.10(18) . . ?
C01G C00Q C00J 117.94(17) . . ?
C013 C00Q C00J 120.91(17) . . ?
C00G C00R C00T 115.89(16) . . ?
C00G C00R B2 122.25(16) . . ?
C00T C00R B2 121.67(16) . . ?
N00A C00S C010 114.38(15) . . ?
N00A C00S C00E 103.13(14) . . ?
C010 C00S C00E 109.79(15) . . ?
N00A C00S C01K 109.97(14) . . ?
C010 C00S C01K 108.22(16) . . ?
C00E C00S C01K 111.34(15) . . ?
C00O C00T C00R 121.66(17) . . ?
C00O C00T C01S 118.62(17) . . ?
C00R C00T C01S 119.66(16) . . ?
C00Y C00U C00L 119.56(17) . . ?
C00Y C00U C017 116.79(16) . . ?
C00L C00U C017 123.63(16) . . ?
C01E C00V C00K 107.66(15) . . ?
C01E C00V H00L 110.2 . . ?
C00K C00V H00L 110.2 . . ?
C01E C00V H00M 110.2 . . ?
C00K C00V H00M 110.2 . . ?
H00L C00V H00M 108.5 . . ?
C00N C00W C00O 117.20(17) . . ?
C00N C00W C01V 121.85(17) . . ?
C00O C00W C01V 120.94(17) . . ?
C01I C00X C00D 119.35(17) . . ?
C01I C00X C01C 116.03(16) . . ?
C00D C00X C01C 124.61(16) . . ?
C01J C00Y C00U 122.19(18) . . ?
C01J C00Y H00Y 118.9 . . ?
C00U C00Y H00Y 118.9 . . ?
C016 C00Z C013 121.28(17) . . ?
C016 C00Z C011 118.84(17) . . ?
C013 C00Z C011 119.87(17) . . ?
C00S C010 H01A 109.5 . . ?
C00S C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00S C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Z C011 H01D 109.5 . . ?
C00Z C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00Z C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C01D C012 C00L 119.37(17) . . ?
C01D C012 C01P 115.94(17) . . ?
C00L C012 C01P 124.66(17) . . ?
C00Z C013 C00Q 116.11(17) . . ?
C00Z C013 B1 122.62(16) . . ?
C00Q C013 B1 121.16(16) . . ?
C017 C014 H01G 109.5 . . ?
C017 C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C017 C014 H01I 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C01H C015 C00D 119.49(17) . . ?
C01H C015 C01O 116.50(16) . . ?
C00D C015 C01O 124.00(16) . . ?
C01X C016 C00Z 122.09(18) . . ?
C01X C016 H016 119.0 . . ?
C00Z C016 H016 119.0 . . ?
C00U C017 C01F 111.70(15) . . ?
C00U C017 C014 111.94(16) . . ?
C01F C017 C014 109.42(15) . . ?
C00U C017 H017 107.9 . . ?
C01F C017 H017 107.9 . . ?
C014 C017 H017 107.9 . . ?
C00I C018 H01J 109.5 . . ?
C00I C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
C00I C018 H01L 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00I C019 H01M 109.5 . . ?
C00I C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C00I C019 H01O 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C01E C01A H01P 109.5 . . ?
C01E C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C01E C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
O003 C01B C01U 103.47(16) . . ?
O003 C01B H01S 111.1 . . ?
C01U C01B H01S 111.1 . . ?
O003 C01B H01T 111.1 . . ?
C01U C01B H01T 111.1 . . ?
H01S C01B H01T 109.0 . . ?
C00X C01C C021 111.03(16) . . ?
C00X C01C C020 112.80(16) . . ?
C021 C01C C020 108.90(16) . . ?
C00X C01C H01U 108.0 . . ?
C021 C01C H01U 108.0 . . ?
C020 C01C H01U 108.0 . . ?
C01J C01D C012 122.05(18) . . ?
C01J C01D H01V 119.0 . . ?
C012 C01D H01V 119.0 . . ?
C00V C01E C01M 111.25(16) . . ?
C00V C01E C01A 109.13(16) . . ?
C01M C01E C01A 105.43(15) . . ?
C00V C01E C00P 103.58(14) . . ?
C01M C01E C00P 113.31(15) . . ?
C01A C01E C00P 114.22(16) . . ?
C017 C01F H01W 109.5 . . ?
C017 C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?
C017 C01F H01Y 109.5 . . ?
H01W C01F H01Y 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
C01X C01G C00Q 122.17(18) . . ?
C01X C01G H01Z 118.9 . . ?
C00Q C01G H01Z 118.9 . . ?
C01W C01H C015 122.16(18) . . ?
C01W C01H H010 118.9 . . ?
C015 C01H H010 118.9 . . ?
C01W C01I C00X 122.26(18) . . ?
C01W C01I H011 118.9 . . ?
C00X C01I H011 118.9 . . ?
C00Y C01J C01D 118.35(17) . . ?
C00Y C01J H012 120.8 . . ?
C01D C01J H012 120.8 . . ?
C00S C01K H013 109.5 . . ?
C00S C01K H014 109.5 . . ?
H013 C01K H014 109.5 . . ?
C00S C01K H015 109.5 . . ?
H013 C01K H015 109.5 . . ?
H014 C01K H015 109.5 . . ?
C01O C01L H018 109.5 . . ?
C01O C01L H019 109.5 . . ?
H018 C01L H019 109.5 . . ?
C01O C01L H020 109.5 . . ?
H018 C01L H020 109.5 . . ?
H019 C01L H020 109.5 . . ?
C01E C01M H021 109.5 . . ?
C01E C01M H022 109.5 . . ?
H021 C01M H022 109.5 . . ?
C01E C01M H023 109.5 . . ?
H021 C01M H023 109.5 . . ?
H022 C01M H023 109.5 . . ?
C01O C01N H024 109.5 . . ?
C01O C01N H025 109.5 . . ?
H024 C01N H025 109.5 . . ?
C01O C01N H026 109.5 . . ?
H024 C01N H026 109.5 . . ?
H025 C01N H026 109.5 . . ?
C015 C01O C01N 111.08(16) . . ?
C015 C01O C01L 112.06(16) . . ?
C01N C01O C01L 109.38(16) . . ?
C015 C01O H027 108.1 . . ?
C01N C01O H027 108.1 . . ?
C01L C01O H027 108.1 . . ?
C012 C01P C025 111.13(17) . . ?
C012 C01P C026 112.95(17) . . ?
C025 C01P C026 109.15(17) . . ?
C012 C01P H028 107.8 . . ?
C025 C01P H028 107.8 . . ?
C026 C01P H028 107.8 . . ?
C01X C01Q H029 109.5 . . ?
C01X C01Q H02A 109.5 . . ?
H029 C01Q H02A 109.5 . . ?
C01X C01Q H02B 109.5 . . ?
H029 C01Q H02B 109.5 . . ?
H02A C01Q H02B 109.5 . . ?
O006 C01R C02A 106.58(17) . . ?
O006 C01R H02C 110.4 . . ?
C02A C01R H02C 110.4 . . ?
O006 C01R H02D 110.4 . . ?
C02A C01R H02D 110.4 . . ?
H02C C01R H02D 108.6 . . ?
C00T C01S H02E 109.5 . . ?
C00T C01S H02F 109.5 . . ?
H02E C01S H02F 109.5 . . ?
C00T C01S H02G 109.5 . . ?
H02E C01S H02G 109.5 . . ?
H02F C01S H02G 109.5 . . ?
C01B C01U C01Z 102.21(17) . . ?
C01B C01U H02H 111.3 . . ?
C01Z C01U H02H 111.3 . . ?
C01B C01U H02I 111.3 . . ?
C01Z C01U H02I 111.3 . . ?
H02H C01U H02I 109.2 . . ?
C00W C01V H02J 109.5 . . ?
C00W C01V H02K 109.5 . . ?
H02J C01V H02K 109.5 . . ?
C00W C01V H02L 109.5 . . ?
H02J C01V H02L 109.5 . . ?
H02K C01V H02L 109.5 . . ?
C01I C01W C01H 118.26(18) . . ?
C01I C01W H02M 120.9 . . ?
C01H C01W H02M 120.9 . . ?
C01G C01X C016 117.16(18) . . ?
C01G C01X C01Q 121.26(18) . . ?
C016 C01X C01Q 121.58(18) . . ?
C00K C01Y H02N 109.5 . . ?
C00K C01Y H02O 109.5 . . ?
H02N C01Y H02O 109.5 . . ?
C00K C01Y H02P 109.5 . . ?
H02N C01Y H02P 109.5 . . ?
H02O C01Y H02P 109.5 . . ?
C02H C01Z C01U 103.78(16) . . ?
C02H C01Z H02Q 111.0 . . ?
C01U C01Z H02Q 111.0 . . ?
C02H C01Z H02R 111.0 . . ?
C01U C01Z H02R 111.0 . . ?
H02Q C01Z H02R 109.0 . . ?
C00M B1 C013 124.99(16) . . ?
C00M B1 Te01 122.14(14) . . ?
C013 B1 Te01 112.79(13) . . ?
C00M B1 Li2Y 66.91(13) . . ?
C013 B1 Li2Y 133.97(15) . . ?
Te01 B1 Li2Y 71.79(10) . . ?
C01C C020 H02S 109.5 . . ?
C01C C020 H02T 109.5 . . ?
H02S C020 H02T 109.5 . . ?
C01C C020 H02U 109.5 . . ?
H02S C020 H02U 109.5 . . ?
H02T C020 H02U 109.5 . . ?
C01C C021 H02V 109.5 . . ?
C01C C021 H02W 109.5 . . ?
H02V C021 H02W 109.5 . . ?
C01C C021 H02X 109.5 . . ?
H02V C021 H02X 109.5 . . ?
H02W C021 H02X 109.5 . . ?
C027 C023 C029 103.89(18) . . ?
C027 C023 H02Y 111.0 . . ?
C029 C023 H02Y 111.0 . . ?
C027 C023 H02Z 111.0 . . ?
C029 C023 H02Z 111.0 . . ?
H02Y C023 H02Z 109.0 . . ?
C01P C025 H030 109.5 . . ?
C01P C025 H031 109.5 . . ?
H030 C025 H031 109.5 . . ?
C01P C025 H032 109.5 . . ?
H030 C025 H032 109.5 . . ?
H031 C025 H032 109.5 . . ?
C01P C026 H033 109.5 . . ?
C01P C026 H034 109.5 . . ?
H033 C026 H034 109.5 . . ?
C01P C026 H035 109.5 . . ?
H033 C026 H035 109.5 . . ?
H034 C026 H035 109.5 . . ?
C02I C027 C023 101.45(19) . . ?
C02I C027 H036 111.5 . . ?
C023 C027 H036 111.5 . . ?
C02I C027 H037 111.5 . . ?
C023 C027 H037 111.5 . . ?
H036 C027 H037 109.3 . . ?
O00B C029 C023 106.39(18) . . ?
O00B C029 H038 110.5 . . ?
C023 C029 H038 110.5 . . ?
O00B C029 H039 110.5 . . ?
C023 C029 H039 110.5 . . ?
H038 C029 H039 108.6 . . ?
C01R C02A C02P 102.52(18) . . ?
C01R C02A H03A 111.3 . . ?
C02P C02A H03A 111.3 . . ?
C01R C02A H03B 111.3 . . ?
C02P C02A H03B 111.3 . . ?
H03A C02A H03B 109.2 . . ?
O006 C02E C02P 105.96(18) . . ?
O006 C02E H03C 110.5 . . ?
C02P C02E H03C 110.5 . . ?
O006 C02E H03D 110.5 . . ?
C02P C02E H03D 110.5 . . ?
H03C C02E H03D 108.7 . . ?
O003 C02H C01Z 107.50(17) . . ?
O003 C02H H03E 110.2 . . ?
C01Z C02H H03E 110.2 . . ?
O003 C02H H03F 110.2 . . ?
C01Z C02H H03F 110.2 . . ?
H03E C02H H03F 108.5 . . ?
O00B C02I C027 103.69(19) . . ?
O00B C02I H03G 111.0 . . ?
C027 C02I H03G 111.0 . . ?
O00B C02I H03H 111.0 . . ?
C027 C02I H03H 111.0 . . ?
H03G C02I H03H 109.0 . . ?
C02E C02P C02A 102.04(18) . . ?
C02E C02P H03I 111.4 . . ?
C02A C02P H03I 111.4 . . ?
C02E C02P H03J 111.4 . . ?
C02A C02P H03J 111.4 . . ?
H03I C02P H03J 109.2 . . ?
C00P B2 C00R 125.44(16) . . ?
C00P B2 Te02 122.06(13) . . ?
C00R B2 Te02 112.46(13) . . ?
C00P B2 Li2X 66.19(13) . . ?
C00R B2 Li2X 135.70(15) . . ?
Te02 B2 Li2X 71.89(10) . . ?
O1_9 Li2X N007 138.4(3) . . ?
O1_10 Li2X N007 140.9(5) . . ?
O1_9 Li2X C00P 144.9(3) . . ?
O1_10 Li2X C00P 149.4(6) . . ?
N007 Li2X C00P 41.55(8) . . ?
O1_9 Li2X B2 138.7(3) . . ?
O1_10 Li2X B2 139.6(7) . . ?
N007 Li2X B2 74.33(12) . . ?
C00P Li2X B2 37.99(9) . . ?
O1_9 Li2X Te02 121.0(2) . . ?
O1_10 Li2X Te02 117.2(4) . . ?
N007 Li2X Te02 98.54(12) . . ?
C00P Li2X Te02 84.38(11) . . ?
B2 Li2X Te02 53.34(8) . . ?
O003 Li2Y N00A 138.78(19) . . ?
O003 Li2Y C00M 149.28(19) . . ?
N00A Li2Y C00M 41.20(8) . . ?
O003 Li2Y B1 141.40(18) . . ?
N00A Li2Y B1 74.02(12) . . ?
C00M Li2Y B1 37.61(9) . . ?
O003 Li2Y Te01 119.29(15) . . ?
N00A Li2Y Te01 98.57(13) . . ?
C00M Li2Y Te01 83.69(11) . . ?
B1 Li2Y Te01 53.11(9) . . ?
O1_1 Li2Z O1_3 109.3(5) . . ?
O1_4 Li2Z O006 104.0(8) . . ?
O1_1 Li2Z O006 101.8(3) . . ?
O1_3 Li2Z O006 100.4(5) . . ?
O1_4 Li2Z O1_2 106.8(9) . . ?
O006 Li2Z O1_2 103.4(9) . . ?
O1_4 Li2Z Te02 104.8(6) . . ?
O1_1 Li2Z Te02 108.9(3) . . ?
O1_3 Li2Z Te02 107.3(4) . . ?
O006 Li2Z Te02 128.06(17) . . ?
O1_2 Li2Z Te02 108.4(8) . . ?
O00B Li30 O1_8 102.0(9) . . ?
O00B Li30 O1_6 107.8(5) . . ?
O1_8 Li30 O1_6 100.7(17) . . ?
O00B Li30 O1_5 104.4(3) . . ?
O00B Li30 O1_7 104.4(3) . . ?
O1_5 Li30 O1_7 100.4(6) . . ?
O00B Li30 Te01 106.29(16) . . ?
O1_8 Li30 Te01 125.8(15) . . ?
O1_6 Li30 Te01 112.8(9) . . ?
O1_5 Li30 Te01 113.7(4) . . ?
O1_7 Li30 Te01 125.6(4) . . ?
C4_1 O1_1 C1_1 109.6(3) . . ?
C4_1 O1_1 Li2Z 116.4(6) . . ?
C1_1 O1_1 Li2Z 115.6(5) . . ?
O1_1 C1_1 C2_1 105.9(4) . . ?
O1_1 C1_1 H1A_1 110.6 . . ?
C2_1 C1_1 H1A_1 110.6 . . ?
O1_1 C1_1 H1B_1 110.6 . . ?
C2_1 C1_1 H1B_1 110.6 . . ?
H1A_1 C1_1 H1B_1 108.7 . . ?
C1_1 C2_1 C3_1 100.5(4) . . ?
C1_1 C2_1 H2A_1 111.7 . . ?
C3_1 C2_1 H2A_1 111.7 . . ?
C1_1 C2_1 H2B_1 111.7 . . ?
C3_1 C2_1 H2B_1 111.7 . . ?
H2A_1 C2_1 H2B_1 109.4 . . ?
C4_1 C3_1 C2_1 103.2(3) . . ?
C4_1 C3_1 H3A_1 111.1 . . ?
C2_1 C3_1 H3A_1 111.1 . . ?
C4_1 C3_1 H3B_1 111.1 . . ?
C2_1 C3_1 H3B_1 111.1 . . ?
H3A_1 C3_1 H3B_1 109.1 . . ?
O1_1 C4_1 C3_1 105.8(3) . . ?
O1_1 C4_1 H4A_1 110.6 . . ?
C3_1 C4_1 H4A_1 110.6 . . ?
O1_1 C4_1 H4B_1 110.6 . . ?
C3_1 C4_1 H4B_1 110.6 . . ?
H4A_1 C4_1 H4B_1 108.7 . . ?
C4_2 O1_2 C1_2 108.1(7) . . ?
C4_2 O1_2 Li2Z 126(2) . . ?
C1_2 O1_2 Li2Z 108.5(18) . . ?
O1_2 C1_2 C2_2 103.8(9) . . ?
O1_2 C1_2 H1A_2 111.0 . . ?
C2_2 C1_2 H1A_2 111.0 . . ?
O1_2 C1_2 H1B_2 111.0 . . ?
C2_2 C1_2 H1B_2 111.0 . . ?
H1A_2 C1_2 H1B_2 109.0 . . ?
C1_2 C2_2 C3_2 101.5(8) . . ?
C1_2 C2_2 H2A_2 111.5 . . ?
C3_2 C2_2 H2A_2 111.5 . . ?
C1_2 C2_2 H2B_2 111.5 . . ?
C3_2 C2_2 H2B_2 111.5 . . ?
H2A_2 C2_2 H2B_2 109.3 . . ?
C4_2 C3_2 C2_2 101.9(7) . . ?
C4_2 C3_2 H3A_2 111.4 . . ?
C2_2 C3_2 H3A_2 111.4 . . ?
C4_2 C3_2 H3B_2 111.4 . . ?
C2_2 C3_2 H3B_2 111.4 . . ?
H3A_2 C3_2 H3B_2 109.3 . . ?
O1_2 C4_2 C3_2 107.5(7) . . ?
O1_2 C4_2 H4A_2 110.2 . . ?
C3_2 C4_2 H4A_2 110.2 . . ?
O1_2 C4_2 H4B_2 110.2 . . ?
C3_2 C4_2 H4B_2 110.2 . . ?
H4A_2 C4_2 H4B_2 108.5 . . ?
C1_3 O1_3 C4_3 104.4(5) . . ?
C1_3 O1_3 Li2Z 127.6(6) . . ?
C4_3 O1_3 Li2Z 127.9(6) . . ?
O1_3 C1_3 C2_3 103.6(4) . . ?
O1_3 C1_3 H1A_3 111.0 . . ?
C2_3 C1_3 H1A_3 111.0 . . ?
O1_3 C1_3 H1B_3 111.0 . . ?
C2_3 C1_3 H1B_3 111.0 . . ?
H1A_3 C1_3 H1B_3 109.0 . . ?
C1_3 C2_3 C3_3 102.7(4) . . ?
C1_3 C2_3 H2A_3 111.2 . . ?
C3_3 C2_3 H2A_3 111.2 . . ?
C1_3 C2_3 H2B_3 111.2 . . ?
C3_3 C2_3 H2B_3 111.2 . . ?
H2A_3 C2_3 H2B_3 109.1 . . ?
C4_3 C3_3 C2_3 104.9(4) . . ?
C4_3 C3_3 H3A_3 110.8 . . ?
C2_3 C3_3 H3A_3 110.8 . . ?
C4_3 C3_3 H3B_3 110.8 . . ?
C2_3 C3_3 H3B_3 110.8 . . ?
H3A_3 C3_3 H3B_3 108.8 . . ?
O1_3 C4_3 C3_3 105.8(4) . . ?
O1_3 C4_3 H4A_3 110.6 . . ?
C3_3 C4_3 H4A_3 110.6 . . ?
O1_3 C4_3 H4B_3 110.6 . . ?
C3_3 C4_3 H4B_3 110.6 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
C1_4 O1_4 C4_4 107.7(7) . . ?
C1_4 O1_4 Li2Z 124.6(10) . . ?
C4_4 O1_4 Li2Z 126.5(11) . . ?
O1_4 C1_4 C2_4 107.0(6) . . ?
O1_4 C1_4 H1A_4 110.3 . . ?
C2_4 C1_4 H1A_4 110.3 . . ?
O1_4 C1_4 H1B_4 110.3 . . ?
C2_4 C1_4 H1B_4 110.3 . . ?
H1A_4 C1_4 H1B_4 108.6 . . ?
C1_4 C2_4 C3_4 105.4(6) . . ?
C1_4 C2_4 H2A_4 110.7 . . ?
C3_4 C2_4 H2A_4 110.7 . . ?
C1_4 C2_4 H2B_4 110.7 . . ?
C3_4 C2_4 H2B_4 110.7 . . ?
H2A_4 C2_4 H2B_4 108.8 . . ?
C4_4 C3_4 C2_4 105.4(6) . . ?
C4_4 C3_4 H3A_4 110.7 . . ?
C2_4 C3_4 H3A_4 110.7 . . ?
C4_4 C3_4 H3B_4 110.7 . . ?
C2_4 C3_4 H3B_4 110.7 . . ?
H3A_4 C3_4 H3B_4 108.8 . . ?
O1_4 C4_4 C3_4 105.7(6) . . ?
O1_4 C4_4 H4A_4 110.6 . . ?
C3_4 C4_4 H4A_4 110.6 . . ?
O1_4 C4_4 H4B_4 110.6 . . ?
C3_4 C4_4 H4B_4 110.6 . . ?
H4A_4 C4_4 H4B_4 108.7 . . ?
C4_5 O1_5 C1_5 108.6(3) . . ?
C4_5 O1_5 Li30 122.2(9) . . ?
C1_5 O1_5 Li30 113.7(6) . . ?
O1_5 C1_5 C2_5 103.1(6) . . ?
O1_5 C1_5 H1A_5 111.2 . . ?
C2_5 C1_5 H1A_5 111.2 . . ?
O1_5 C1_5 H1B_5 111.2 . . ?
C2_5 C1_5 H1B_5 111.2 . . ?
H1A_5 C1_5 H1B_5 109.1 . . ?
C3_5 C2_5 C1_5 103.0(3) . . ?
C3_5 C2_5 H2A_5 111.2 . . ?
C1_5 C2_5 H2A_5 111.2 . . ?
C3_5 C2_5 H2B_5 111.2 . . ?
C1_5 C2_5 H2B_5 111.2 . . ?
H2A_5 C2_5 H2B_5 109.1 . . ?
C2_5 C3_5 C4_5 103.3(3) . . ?
C2_5 C3_5 H3A_5 111.1 . . ?
C4_5 C3_5 H3A_5 111.1 . . ?
C2_5 C3_5 H3B_5 111.1 . . ?
C4_5 C3_5 H3B_5 111.1 . . ?
H3A_5 C3_5 H3B_5 109.1 . . ?
O1_5 C4_5 C3_5 107.0(3) . . ?
O1_5 C4_5 H4A_5 110.3 . . ?
C3_5 C4_5 H4A_5 110.3 . . ?
O1_5 C4_5 H4B_5 110.3 . . ?
C3_5 C4_5 H4B_5 110.3 . . ?
H4A_5 C4_5 H4B_5 108.6 . . ?
C4_6 O1_6 C1_6 109.6(6) . . ?
C4_6 O1_6 Li30 121.4(17) . . ?
C1_6 O1_6 Li30 116.3(17) . . ?
O1_6 C1_6 C2_6 106.0(8) . . ?
O1_6 C1_6 H1A_6 110.5 . . ?
C2_6 C1_6 H1A_6 110.5 . . ?
O1_6 C1_6 H1B_6 110.5 . . ?
C2_6 C1_6 H1B_6 110.5 . . ?
H1A_6 C1_6 H1B_6 108.7 . . ?
C1_6 C2_6 C3_6 101.5(6) . . ?
C1_6 C2_6 H2A_6 111.5 . . ?
C3_6 C2_6 H2A_6 111.5 . . ?
C1_6 C2_6 H2B_6 111.5 . . ?
C3_6 C2_6 H2B_6 111.5 . . ?
H2A_6 C2_6 H2B_6 109.3 . . ?
C4_6 C3_6 C2_6 103.0(6) . . ?
C4_6 C3_6 H3A_6 111.2 . . ?
C2_6 C3_6 H3A_6 111.2 . . ?
C4_6 C3_6 H3B_6 111.2 . . ?
C2_6 C3_6 H3B_6 111.2 . . ?
H3A_6 C3_6 H3B_6 109.1 . . ?
O1_6 C4_6 C3_6 106.1(7) . . ?
O1_6 C4_6 H4A_6 110.5 . . ?
C3_6 C4_6 H4A_6 110.5 . . ?
O1_6 C4_6 H4B_6 110.5 . . ?
C3_6 C4_6 H4B_6 110.5 . . ?
H4A_6 C4_6 H4B_6 108.7 . . ?
C1_7 O1_7 C4_7 109.2(3) . . ?
C1_7 O1_7 Li30 129.7(4) . . ?
C4_7 O1_7 Li30 118.7(5) . . ?
O1_7 C1_7 C2_7 105.9(4) . . ?
O1_7 C1_7 H1A_7 110.6 . . ?
C2_7 C1_7 H1A_7 110.6 . . ?
O1_7 C1_7 H1B_7 110.6 . . ?
C2_7 C1_7 H1B_7 110.6 . . ?
H1A_7 C1_7 H1B_7 108.7 . . ?
C3_7 C2_7 C1_7 102.3(3) . . ?
C3_7 C2_7 H2A_7 111.3 . . ?
C1_7 C2_7 H2A_7 111.3 . . ?
C3_7 C2_7 H2B_7 111.3 . . ?
C1_7 C2_7 H2B_7 111.3 . . ?
H2A_7 C2_7 H2B_7 109.2 . . ?
C2_7 C3_7 C4_7 102.5(3) . . ?
C2_7 C3_7 H3A_7 111.3 . . ?
C4_7 C3_7 H3A_7 111.3 . . ?
C2_7 C3_7 H3B_7 111.3 . . ?
C4_7 C3_7 H3B_7 111.3 . . ?
H3A_7 C3_7 H3B_7 109.2 . . ?
O1_7 C4_7 C3_7 106.5(3) . . ?
O1_7 C4_7 H4A_7 110.4 . . ?
C3_7 C4_7 H4A_7 110.4 . . ?
O1_7 C4_7 H4B_7 110.4 . . ?
C3_7 C4_7 H4B_7 110.4 . . ?
H4A_7 C4_7 H4B_7 108.6 . . ?
C1_8 O1_8 C4_8 106.2(10) . . ?
C1_8 O1_8 Li30 129.8(17) . . ?
C4_8 O1_8 Li30 116.4(19) . . ?
O1_8 C1_8 C2_8 106.5(8) . . ?
O1_8 C1_8 H1A_8 110.4 . . ?
C2_8 C1_8 H1A_8 110.4 . . ?
O1_8 C1_8 H1B_8 110.4 . . ?
C2_8 C1_8 H1B_8 110.4 . . ?
H1A_8 C1_8 H1B_8 108.6 . . ?
C1_8 C2_8 C3_8 105.0(6) . . ?
C1_8 C2_8 H2A_8 110.7 . . ?
C3_8 C2_8 H2A_8 110.7 . . ?
C1_8 C2_8 H2B_8 110.7 . . ?
C3_8 C2_8 H2B_8 110.7 . . ?
H2A_8 C2_8 H2B_8 108.8 . . ?
C4_8 C3_8 C2_8 105.3(7) . . ?
C4_8 C3_8 H3A_8 110.7 . . ?
C2_8 C3_8 H3A_8 110.7 . . ?
C4_8 C3_8 H3B_8 110.7 . . ?
C2_8 C3_8 H3B_8 110.7 . . ?
H3A_8 C3_8 H3B_8 108.8 . . ?
O1_8 C4_8 C3_8 105.2(9) . . ?
O1_8 C4_8 H4A_8 110.7 . . ?
C3_8 C4_8 H4A_8 110.7 . . ?
O1_8 C4_8 H4B_8 110.7 . . ?
C3_8 C4_8 H4B_8 110.7 . . ?
H4A_8 C4_8 H4B_8 108.8 . . ?
C4_9 O1_9 C1_9 107.2(3) . . ?
C4_9 O1_9 Li2X 129.4(5) . . ?
C1_9 O1_9 Li2X 120.2(4) . . ?
O1_9 C1_9 C2_9 104.5(4) . . ?
O1_9 C1_9 H1A_9 110.9 . . ?
C2_9 C1_9 H1A_9 110.9 . . ?
O1_9 C1_9 H1B_9 110.9 . . ?
C2_9 C1_9 H1B_9 110.9 . . ?
H1A_9 C1_9 H1B_9 108.9 . . ?
C1_9 C2_9 C3_9 103.5(4) . . ?
C1_9 C2_9 H2A_9 111.1 . . ?
C3_9 C2_9 H2A_9 111.1 . . ?
C1_9 C2_9 H2B_9 111.1 . . ?
C3_9 C2_9 H2B_9 111.1 . . ?
H2A_9 C2_9 H2B_9 109.0 . . ?
C4_9 C3_9 C2_9 106.3(4) . . ?
C4_9 C3_9 H3A_9 110.5 . . ?
C2_9 C3_9 H3A_9 110.5 . . ?
C4_9 C3_9 H3B_9 110.5 . . ?
C2_9 C3_9 H3B_9 110.5 . . ?
H3A_9 C3_9 H3B_9 108.7 . . ?
O1_9 C4_9 C3_9 106.2(3) . . ?
O1_9 C4_9 H4A_9 110.5 . . ?
C3_9 C4_9 H4A_9 110.5 . . ?
O1_9 C4_9 H4B_9 110.5 . . ?
C3_9 C4_9 H4B_9 110.5 . . ?
H4A_9 C4_9 H4B_9 108.7 . . ?
C1_10 O1_10 C4_10 105.3(7) . . ?
C1_10 O1_10 Li2X 133.7(10) . . ?
C4_10 O1_10 Li2X 118.8(11) . . ?
O1_10 C1_10 C2_10 106.4(7) . . ?
O1_10 C1_10 H1A_10 110.5 . . ?
C2_10 C1_10 H1A_10 110.5 . . ?
O1_10 C1_10 H1B_10 110.5 . . ?
C2_10 C1_10 H1B_10 110.5 . . ?
H1A_10 C1_10 H1B_10 108.6 . . ?
C1_10 C2_10 C3_10 104.6(6) . . ?
C1_10 C2_10 H2A_10 110.8 . . ?
C3_10 C2_10 H2A_10 110.8 . . ?
C1_10 C2_10 H2B_10 110.8 . . ?
C3_10 C2_10 H2B_10 110.8 . . ?
H2A_10 C2_10 H2B_10 108.9 . . ?
C4_10 C3_10 C2_10 105.0(7) . . ?
C4_10 C3_10 H3A_10 110.8 . . ?
C2_10 C3_10 H3A_10 110.8 . . ?
C4_10 C3_10 H3B_10 110.8 . . ?
C2_10 C3_10 H3B_10 110.8 . . ?
H3A_10 C3_10 H3B_10 108.8 . . ?
O1_10 C4_10 C3_10 104.5(7) . . ?
O1_10 C4_10 H4A_10 110.9 . . ?
C3_10 C4_10 H4A_10 110.9 . . ?
O1_10 C4_10 H4B_10 110.9 . . ?
C3_10 C4_10 H4B_10 110.9 . . ?
H4A_10 C4_10 H4B_10 108.9 . . ?

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
C00P N007 C00D C015 -47.9(3) . . . . ?
C00K N007 C00D C015 90.1(2) . . . . ?
Li2X N007 C00D C015 -131.10(18) . . . . ?
C00P N007 C00D C00X 136.95(17) . . . . ?
C00K N007 C00D C00X -85.11(19) . . . . ?
Li2X N007 C00D C00X 53.7(2) . . . . ?
C00S C00E C00I C018 -149.06(15) . . . . ?
C00S C00E C00I C019 95.53(17) . . . . ?
C00S C00E C00I C00M -26.54(18) . . . . ?
C00D N007 C00K C00H 1.2(2) . . . . ?
C00P N007 C00K C00H 145.40(15) . . . . ?
Li2X N007 C00K C00H -134.66(16) . . . . ?
C00D N007 C00K C01Y 123.13(16) . . . . ?
C00P N007 C00K C01Y -92.65(17) . . . . ?
Li2X N007 C00K C01Y -12.7(2) . . . . ?
C00D N007 C00K C00V -118.34(16) . . . . ?
C00P N007 C00K C00V 25.88(17) . . . . ?
Li2X N007 C00K C00V 105.81(16) . . . . ?
C00M N00A C00L C00U 46.0(2) . . . . ?
C00S N00A C00L C00U -92.2(2) . . . . ?
Li2Y N00A C00L C00U 128.80(18) . . . . ?
C00M N00A C00L C012 -136.87(17) . . . . ?
C00S N00A C00L C012 84.99(19) . . . . ?
Li2Y N00A C00L C012 -54.0(2) . . . . ?
C00L N00A C00M B1 55.6(2) . . . . ?
C00S N00A C00M B1 -163.53(17) . . . . ?
Li2Y N00A C00M B1 -46.49(19) . . . . ?
C00L N00A C00M C00I -129.99(16) . . . . ?
C00S N00A C00M C00I 10.88(17) . . . . ?
Li2Y N00A C00M C00I 127.92(16) . . . . ?
C00L N00A C00M Li2Y 102.09(18) . . . . ?
C00S N00A C00M Li2Y -117.04(15) . . . . ?
C00E C00I C00M B1 -175.92(17) . . . . ?
C018 C00I C00M B1 -57.4(2) . . . . ?
C019 C00I C00M B1 63.5(2) . . . . ?
C00E C00I C00M N00A 9.61(17) . . . . ?
C018 C00I C00M N00A 128.11(16) . . . . ?
C019 C00I C00M N00A -110.97(17) . . . . ?
C00E C00I C00M Li2Y 81.6(2) . . . . ?
C018 C00I C00M Li2Y -159.93(18) . . . . ?
C019 C00I C00M Li2Y -39.0(3) . . . . ?
C00R C00G C00N C00W -1.2(3) . . . . ?
C00F C00G C00N C00W 176.31(18) . . . . ?
C00D N007 C00P B2 -56.4(2) . . . . ?
C00K N007 C00P B2 163.42(17) . . . . ?
Li2X N007 C00P B2 48.40(19) . . . . ?
C00D N007 C00P C01E 129.04(16) . . . . ?
C00K N007 C00P C01E -11.15(17) . . . . ?
Li2X N007 C00P C01E -126.16(16) . . . . ?
C00D N007 C00P Li2X -104.80(18) . . . . ?
C00K N007 C00P Li2X 115.01(15) . . . . ?
C00N C00G C00R C00T 3.5(3) . . . . ?
C00F C00G C00R C00T -173.97(17) . . . . ?
C00N C00G C00R B2 178.54(17) . . . . ?
C00F C00G C00R B2 1.1(3) . . . . ?
C00L N00A C00S C010 -1.5(2) . . . . ?
C00M N00A C00S C010 -145.97(15) . . . . ?
Li2Y N00A C00S C010 132.66(17) . . . . ?
C00L N00A C00S C00E 117.67(15) . . . . ?
C00M N00A C00S C00E -26.80(17) . . . . ?
Li2Y N00A C00S C00E -108.17(17) . . . . ?
C00L N00A C00S C01K -123.50(16) . . . . ?
C00M N00A C00S C01K 92.03(17) . . . . ?
Li2Y N00A C00S C01K 10.7(2) . . . . ?
C00I C00E C00S N00A 33.31(17) . . . . ?
C00I C00E C00S C010 155.61(15) . . . . ?
C00I C00E C00S C01K -84.57(18) . . . . ?
C00W C00O C00T C00R 0.6(3) . . . . ?
C00W C00O C00T C01S -176.70(19) . . . . ?
C00G C00R C00T C00O -3.2(3) . . . . ?
B2 C00R C00T C00O -178.26(18) . . . . ?
C00G C00R C00T C01S 174.04(17) . . . . ?
B2 C00R C00T C01S -1.0(3) . . . . ?
C012 C00L C00U C00Y 1.4(3) . . . . ?
N00A C00L C00U C00Y 178.54(17) . . . . ?
C012 C00L C00U C017 -176.66(17) . . . . ?
N00A C00L C00U C017 0.5(3) . . . . ?
N007 C00K C00V C01E -31.52(18) . . . . ?
C00H C00K C00V C01E -154.05(15) . . . . ?
C01Y C00K C00V C01E 86.71(18) . . . . ?
C00G C00N C00W C00O -1.5(3) . . . . ?
C00G C00N C00W C01V 178.48(18) . . . . ?
C00T C00O C00W C00N 1.9(3) . . . . ?
C00T C00O C00W C01V -178.16(19) . . . . ?
C015 C00D C00X C01I -2.0(3) . . . . ?
N007 C00D C00X C01I 173.48(17) . . . . ?
C015 C00D C00X C01C 177.14(17) . . . . ?
N007 C00D C00X C01C -7.4(3) . . . . ?
C00L C00U C00Y C01J -1.1(3) . . . . ?
C017 C00U C00Y C01J 177.08(18) . . . . ?
C00U C00L C012 C01D -0.8(3) . . . . ?
N00A C00L C012 C01D -178.07(17) . . . . ?
C00U C00L C012 C01P -179.03(18) . . . . ?
N00A C00L C012 C01P 3.7(3) . . . . ?
C016 C00Z C013 C00Q 2.6(3) . . . . ?
C011 C00Z C013 C00Q -175.94(17) . . . . ?
C016 C00Z C013 B1 178.95(17) . . . . ?
C011 C00Z C013 B1 0.4(3) . . . . ?
C01G C00Q C013 C00Z -3.3(3) . . . . ?
C00J C00Q C013 C00Z 174.12(17) . . . . ?
C01G C00Q C013 B1 -179.69(17) . . . . ?
C00J C00Q C013 B1 -2.3(3) . . . . ?
C00X C00D C015 C01H 2.0(3) . . . . ?
N007 C00D C015 C01H -173.20(17) . . . . ?
C00X C00D C015 C01O -178.61(17) . . . . ?
N007 C00D C015 C01O 6.2(3) . . . . ?
C013 C00Z C016 C01X 0.0(3) . . . . ?
C011 C00Z C016 C01X 178.50(18) . . . . ?
C00Y C00U C017 C01F 54.6(2) . . . . ?
C00L C00U C017 C01F -127.25(18) . . . . ?
C00Y C00U C017 C014 -68.4(2) . . . . ?
C00L C00U C017 C014 109.7(2) . . . . ?
C02H O003 C01B C01U 38.1(2) . . . . ?
Li2Y O003 C01B C01U -141.65(18) . . . . ?
C01I C00X C01C C021 61.5(2) . . . . ?
C00D C00X C01C C021 -117.6(2) . . . . ?
C01I C00X C01C C020 -61.0(2) . . . . ?
C00D C00X C01C C020 119.8(2) . . . . ?
C00L C012 C01D C01J -0.2(3) . . . . ?
C01P C012 C01D C01J 178.21(19) . . . . ?
C00K C00V C01E C01M -97.31(18) . . . . ?
C00K C00V C01E C01A 146.79(15) . . . . ?
C00K C00V C01E C00P 24.75(19) . . . . ?
B2 C00P C01E C00V 176.99(17) . . . . ?
N007 C00P C01E C00V -8.41(18) . . . . ?
Li2X C00P C01E C00V -81.2(2) . . . . ?
B2 C00P C01E C01M -62.3(2) . . . . ?
N007 C00P C01E C01M 112.26(17) . . . . ?
Li2X C00P C01E C01M 39.4(3) . . . . ?
B2 C00P C01E C01A 58.4(2) . . . . ?
N007 C00P C01E C01A -126.99(16) . . . . ?
Li2X C00P C01E C01A 160.19(17) . . . . ?
C013 C00Q C01G C01X 1.4(3) . . . . ?
C00J C00Q C01G C01X -176.01(19) . . . . ?
C00D C015 C01H C01W -0.4(3) . . . . ?
C01O C015 C01H C01W -179.87(19) . . . . ?
C00D C00X C01I C01W 0.4(3) . . . . ?
C01C C00X C01I C01W -178.75(19) . . . . ?
C00U C00Y C01J C01D 0.1(3) . . . . ?
C012 C01D C01J C00Y 0.5(3) . . . . ?
C01H C015 C01O C01N -51.5(2) . . . . ?
C00D C015 C01O C01N 129.01(19) . . . . ?
C01H C015 C01O C01L 71.2(2) . . . . ?
C00D C015 C01O C01L -108.3(2) . . . . ?
C01D C012 C01P C025 -61.4(2) . . . . ?
C00L C012 C01P C025 117.0(2) . . . . ?
C01D C012 C01P C026 61.7(2) . . . . ?
C00L C012 C01P C026 -120.0(2) . . . . ?
C02E O006 C01R C02A 5.6(2) . . . . ?
Li2Z O006 C01R C02A -154.16(19) . . . . ?
O003 C01B C01U C01Z -39.3(2) . . . . ?
C00X C01I C01W C01H 1.1(3) . . . . ?
C015 C01H C01W C01I -1.2(3) . . . . ?
C00Q C01G C01X C016 1.2(3) . . . . ?
C00Q C01G C01X C01Q -178.55(19) . . . . ?
C00Z C016 C01X C01G -1.9(3) . . . . ?
C00Z C016 C01X C01Q 177.85(19) . . . . ?
C01B C01U C01Z C02H 26.1(2) . . . . ?
N00A C00M B1 C013 171.29(16) . . . . ?
C00I C00M B1 C013 -2.2(3) . . . . ?
Li2Y C00M B1 C013 128.5(2) . . . . ?
N00A C00M B1 Te01 -5.2(2) . . . . ?
C00I C00M B1 Te01 -178.70(13) . . . . ?
Li2Y C00M B1 Te01 -48.01(15) . . . . ?
N00A C00M B1 Li2Y 42.76(17) . . . . ?
C00I C00M B1 Li2Y -130.69(19) . . . . ?
C00Z C013 B1 C00M 94.1(2) . . . . ?
C00Q C013 B1 C00M -89.7(2) . . . . ?
C00Z C013 B1 Te01 -89.09(19) . . . . ?
C00Q C013 B1 Te01 87.09(18) . . . . ?
C00Z C013 B1 Li2Y -175.33(19) . . . . ?
C00Q C013 B1 Li2Y 0.9(3) . . . . ?
C029 C023 C027 C02I 30.7(2) . . . . ?
C02I O00B C029 C023 -16.7(2) . . . . ?
Li30 O00B C029 C023 161.2(2) . . . . ?
C027 C023 C029 O00B -9.6(2) . . . . ?
O006 C01R C02A C02P -26.7(2) . . . . ?
C01R O006 C02E C02P 18.2(2) . . . . ?
Li2Z O006 C02E C02P 177.54(19) . . . . ?
C01B O003 C02H C01Z -21.1(2) . . . . ?
Li2Y O003 C02H C01Z 158.56(19) . . . . ?
C01U C01Z C02H O003 -4.2(2) . . . . ?
C029 O00B C02I C027 36.9(3) . . . . ?
Li30 O00B C02I C027 -141.1(2) . . . . ?
C023 C027 C02I O00B -41.5(2) . . . . ?
O006 C02E C02P C02A -34.3(3) . . . . ?
C01R C02A C02P C02E 36.6(2) . . . . ?
N007 C00P B2 C00R -174.96(16) . . . . ?
C01E C00P B2 C00R -1.4(3) . . . . ?
Li2X C00P B2 C00R -130.3(2) . . . . ?
N007 C00P B2 Te02 2.7(2) . . . . ?
C01E C00P B2 Te02 176.28(13) . . . . ?
Li2X C00P B2 Te02 47.37(14) . . . . ?
N007 C00P B2 Li2X -44.70(17) . . . . ?
C01E C00P B2 Li2X 128.9(2) . . . . ?
C00G C00R B2 C00P 92.5(2) . . . . ?
C00T C00R B2 C00P -92.8(2) . . . . ?
C00G C00R B2 Te02 -85.33(19) . . . . ?
C00T C00R B2 Te02 89.42(19) . . . . ?
C00G C00R B2 Li2X 1.3(3) . . . . ?
C00T C00R B2 Li2X 176.09(19) . . . . ?
C4_1 O1_1 C1_1 C2_1 -18.9(9) . . . . ?
Li2Z O1_1 C1_1 C2_1 -152.9(6) . . . . ?
O1_1 C1_1 C2_1 C3_1 34.6(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -37.6(5) . . . . ?
C1_1 O1_1 C4_1 C3_1 -6.0(9) . . . . ?
Li2Z O1_1 C4_1 C3_1 127.5(5) . . . . ?
C2_1 C3_1 C4_1 O1_1 27.5(6) . . . . ?
C4_2 O1_2 C1_2 C2_2 26(3) . . . . ?
Li2Z O1_2 C1_2 C2_2 -113.3(19) . . . . ?
O1_2 C1_2 C2_2 C3_2 -40(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 38.4(17) . . . . ?
C1_2 O1_2 C4_2 C3_2 -1(3) . . . . ?
Li2Z O1_2 C4_2 C3_2 129.1(16) . . . . ?
C2_2 C3_2 C4_2 O1_2 -24(2) . . . . ?
C4_3 O1_3 C1_3 C2_3 -44.4(11) . . . . ?
Li2Z O1_3 C1_3 C2_3 138.8(11) . . . . ?
O1_3 C1_3 C2_3 C3_3 35.4(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 -14.0(8) . . . . ?
C1_3 O1_3 C4_3 C3_3 35.1(10) . . . . ?
Li2Z O1_3 C4_3 C3_3 -148.1(10) . . . . ?
C2_3 C3_3 C4_3 O1_3 -12.1(9) . . . . ?
C4_4 O1_4 C1_4 C2_4 -26(2) . . . . ?
Li2Z O1_4 C1_4 C2_4 142.7(17) . . . . ?
O1_4 C1_4 C2_4 C3_4 10.8(17) . . . . ?
C1_4 C2_4 C3_4 C4_4 7.5(14) . . . . ?
C1_4 O1_4 C4_4 C3_4 30.7(19) . . . . ?
Li2Z O1_4 C4_4 C3_4 -137.7(16) . . . . ?
C2_4 C3_4 C4_4 O1_4 -23.0(15) . . . . ?
C4_5 O1_5 C1_5 C2_5 -29.2(12) . . . . ?
Li30 O1_5 C1_5 C2_5 110.3(7) . . . . ?
O1_5 C1_5 C2_5 C3_5 38.9(8) . . . . ?
C1_5 C2_5 C3_5 C4_5 -33.6(5) . . . . ?
C1_5 O1_5 C4_5 C3_5 8.2(13) . . . . ?
Li30 O1_5 C4_5 C3_5 -127.2(7) . . . . ?
C2_5 C3_5 C4_5 O1_5 16.5(9) . . . . ?
C4_6 O1_6 C1_6 C2_6 16(3) . . . . ?
Li30 O1_6 C1_6 C2_6 158.4(16) . . . . ?
O1_6 C1_6 C2_6 C3_6 -32(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 36.4(12) . . . . ?
C1_6 O1_6 C4_6 C3_6 8(3) . . . . ?
Li30 O1_6 C4_6 C3_6 -132.3(17) . . . . ?
C2_6 C3_6 C4_6 O1_6 -28(2) . . . . ?
C4_7 O1_7 C1_7 C2_7 13.6(9) . . . . ?
Li30 O1_7 C1_7 C2_7 -148.3(9) . . . . ?
O1_7 C1_7 C2_7 C3_7 -31.4(7) . . . . ?
C1_7 C2_7 C3_7 C4_7 36.3(6) . . . . ?
C1_7 O1_7 C4_7 C3_7 9.9(9) . . . . ?
Li30 O1_7 C4_7 C3_7 174.1(8) . . . . ?
C2_7 C3_7 C4_7 O1_7 -29.2(7) . . . . ?
C4_8 O1_8 C1_8 C2_8 -32(3) . . . . ?
Li30 O1_8 C1_8 C2_8 -180(3) . . . . ?
O1_8 C1_8 C2_8 C3_8 17(3) . . . . ?
C1_8 C2_8 C3_8 C4_8 4(3) . . . . ?
C1_8 O1_8 C4_8 C3_8 35(3) . . . . ?
Li30 O1_8 C4_8 C3_8 -173(3) . . . . ?
C2_8 C3_8 C4_8 O1_8 -24(3) . . . . ?
C4_9 O1_9 C1_9 C2_9 -36.4(8) . . . . ?
Li2X O1_9 C1_9 C2_9 125.2(8) . . . . ?
O1_9 C1_9 C2_9 C3_9 28.6(9) . . . . ?
C1_9 C2_9 C3_9 C4_9 -11.4(10) . . . . ?
C1_9 O1_9 C4_9 C3_9 29.1(8) . . . . ?
Li2X O1_9 C4_9 C3_9 -130.3(6) . . . . ?
C2_9 C3_9 C4_9 O1_9 -10.0(9) . . . . ?
C4_10 O1_10 C1_10 C2_10 35.8(18) . . . . ?
Li2X O1_10 C1_10 C2_10 -126.4(17) . . . . ?
O1_10 C1_10 C2_10 C3_10 -19(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 -4(2) . . . . ?
C1_10 O1_10 C4_10 C3_10 -37.8(19) . . . . ?
Li2X O1_10 C4_10 C3_10 127.6(18) . . . . ?
C2_10 C3_10 C4_10 O1_10 25(2) . . . . ?


