#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:24:07 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705045
loop_
_publ_author_name
'Ho, Luong Phong'
'Körner, Lukas'
'Bannenberg, Thomas'
'Tamm, Matthias'
_publ_section_title
;
 Chalcogen complexes of anionic N-heterocyclic carbenes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13207
_journal_page_last               13217
_journal_paper_doi               10.1039/d0dt02392b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C65 H75 B F15 Li N2 O5 S'
_chemical_formula_weight         1299.08
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.9080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.71830(10)
_cell_length_b                   26.7113(2)
_cell_length_c                   25.5331(3)
_cell_measurement_reflns_used    40748
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      75.9090
_cell_measurement_theta_min      3.8450
_cell_volume                     6336.61(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material
;
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
;
_computing_structure_refinement
;
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
;
_computing_structure_solution
;
SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
;
_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            129565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.232
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13234
_refine_ls_number_restraints     790
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0725P)²+3.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11081
_reflns_number_total             13234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph25ph
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705045
_shelx_shelxl_version_number     2018/1
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72705(16) 0.63324(6) 0.86548(7) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.66138(16) 0.56295(6) 0.80449(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.72621(16) 0.54926(6) 0.86343(7) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.741117 0.516385 0.877239 0.027 Uiso 1 1 calc R U . . .
C4 C 0.61221(17) 0.65264(6) 0.75857(7) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.71202(19) 0.67671(6) 0.74693(8) 0.0293(4) Uani 1 1 d . . . . .
C6 C 0.6596(2) 0.71276(7) 0.70104(9) 0.0359(4) Uani 1 1 d . . . . .
H6 H 0.722860 0.728657 0.691500 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5155(2) 0.72506(8) 0.66977(9) 0.0418(5) Uani 1 1 d . . . . .
H7 H 0.482595 0.749217 0.639546 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4192(2) 0.70151(8) 0.68323(9) 0.0385(4) Uani 1 1 d . . . . .
H8 H 0.322477 0.710382 0.662087 0.046 Uiso 1 1 calc R U . . .
C9 C 0.46540(18) 0.66476(6) 0.72795(8) 0.0281(3) Uani 1 1 d . . . . .
C10 C 0.87269(19) 0.66526(7) 0.78145(9) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.889366 0.638829 0.810856 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9264(2) 0.64642(8) 0.73962(11) 0.0451(5) Uani 1 1 d . . . . .
H11O H 0.869284 0.618350 0.716756 0.068 Uiso 1 1 calc R U . . .
H11P H 1.025272 0.636333 0.763335 0.068 Uiso 1 1 calc R U . . .
H11Q H 0.918517 0.672739 0.712528 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9604(2) 0.71127(8) 0.81617(11) 0.0429(5) Uani 1 1 d . . . . .
H12A H 0.943271 0.738048 0.788300 0.064 Uiso 1 1 calc R U . . .
H12B H 1.060931 0.703004 0.837271 0.064 Uiso 1 1 calc R U . . .
H12C H 0.931845 0.721574 0.844691 0.064 Uiso 1 1 calc R U . . .
C13 C 0.36124(18) 0.64080(7) 0.74464(9) 0.0308(4) Uani 1 1 d . . . . .
H13 H 0.399413 0.607769 0.761900 0.037 Uiso 1 1 calc R U . . .
C14 C 0.21006(19) 0.63325(8) 0.69014(9) 0.0381(4) Uani 1 1 d . . . . .
H14A H 0.161849 0.664965 0.677846 0.057 Uiso 1 1 calc R U . . .
H14B H 0.156143 0.611171 0.701114 0.057 Uiso 1 1 calc R U . . .
H14C H 0.217594 0.618876 0.657366 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3522(2) 0.67193(9) 0.79319(10) 0.0423(5) Uani 1 1 d . . . . .
H15A H 0.446858 0.675966 0.827465 0.063 Uiso 1 1 calc R U . . .
H15B H 0.291824 0.655060 0.805450 0.063 Uiso 1 1 calc R U . . .
H15C H 0.312225 0.704218 0.777011 0.063 Uiso 1 1 calc R U . . .
C16 C 0.83537(18) 0.58964(6) 0.96484(8) 0.0258(3) Uani 1 1 d . . . . .
C17 C 0.98432(18) 0.58178(7) 0.99784(8) 0.0293(4) Uani 1 1 d . . . . .
C18 C 1.0460(2) 0.57635(8) 1.06017(9) 0.0397(4) Uani 1 1 d . . . . .
H18 H 1.144789 0.571390 1.083670 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9630(3) 0.57822(9) 1.08776(9) 0.0472(5) Uani 1 1 d . . . . .
H19 H 1.006099 0.573803 1.129326 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8161(2) 0.58663(8) 1.05393(10) 0.0422(5) Uani 1 1 d . . . . .
H20 H 0.761795 0.588244 1.073094 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7489(2) 0.59269(7) 0.99147(9) 0.0315(4) Uani 1 1 d . . . . .
C22 C 1.07409(19) 0.57964(8) 0.96684(9) 0.0349(4) Uani 1 1 d . . . . .
H22 H 1.011598 0.567370 0.925634 0.042 Uiso 1 1 calc R U . . .
C23 C 1.2011(2) 0.54405(8) 0.99741(10) 0.0422(5) Uani 1 1 d . . . . .
H23A H 1.270469 0.557335 1.036085 0.063 Uiso 1 1 calc R U . . .
H23B H 1.244747 0.540290 0.972701 0.063 Uiso 1 1 calc R U . . .
H23C H 1.168348 0.512028 1.002783 0.063 Uiso 1 1 calc R U . . .
C24 C 1.1269(3) 0.63157(9) 0.96203(16) 0.0664(9) Uani 1 1 d . . . . .
H24A H 1.046209 0.653787 0.941904 0.100 Uiso 1 1 calc R U . . .
H24B H 1.176221 0.629474 0.939375 0.100 Uiso 1 1 calc R U . . .
H24C H 1.191622 0.644108 1.001792 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5868(2) 0.60021(7) 0.95363(10) 0.0362(4) Uani 1 1 d . . . . .
H25 H 0.567268 0.609357 0.913064 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5059(3) 0.55228(9) 0.94650(14) 0.0597(7) Uani 1 1 d . . . . .
H26A H 0.522595 0.541381 0.985300 0.090 Uiso 1 1 calc R U . . .
H26B H 0.538772 0.527025 0.929445 0.090 Uiso 1 1 calc R U . . .
H26C H 0.404824 0.557863 0.920204 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5318(3) 0.64311(14) 0.9751(2) 0.0978(15) Uani 1 1 d . . . . .
H27A H 0.431525 0.648409 0.946879 0.147 Uiso 1 1 calc R U . . .
H27B H 0.584793 0.672931 0.977865 0.147 Uiso 1 1 calc R U . . .
H27C H 0.544129 0.635272 1.014059 0.147 Uiso 1 1 calc R U . . .
C28 C 0.46555(17) 0.53802(6) 0.68340(8) 0.0255(3) Uani 1 1 d . . . . .
C29 C 0.32736(18) 0.51774(7) 0.65505(8) 0.0290(3) Uani 1 1 d . . . . .
C30 C 0.2200(2) 0.52986(8) 0.59701(9) 0.0359(4) Uani 1 1 d . . . . .
C31 C 0.2460(2) 0.56429(8) 0.56384(9) 0.0421(5) Uani 1 1 d . . . . .
C32 C 0.3806(2) 0.58533(8) 0.58894(9) 0.0395(4) Uani 1 1 d . . . . .
C33 C 0.48542(19) 0.57167(7) 0.64655(8) 0.0300(4) Uani 1 1 d . . . . .
C34 C 0.73372(18) 0.50509(6) 0.73434(8) 0.0273(3) Uani 1 1 d . . . . .
C35 C 0.87727(19) 0.51955(7) 0.76576(9) 0.0309(4) Uani 1 1 d . . . . .
C36 C 0.9790(2) 0.50549(8) 0.74989(11) 0.0425(5) Uani 1 1 d . . . . .
C37 C 0.9395(3) 0.47509(9) 0.70075(13) 0.0507(6) Uani 1 1 d . . . . .
C38 C 0.7993(3) 0.45903(9) 0.66828(11) 0.0461(5) Uani 1 1 d . . . . .
C39 C 0.7019(2) 0.47405(7) 0.68555(9) 0.0347(4) Uani 1 1 d . . . . .
C40 C 0.56600(16) 0.47194(6) 0.77974(7) 0.0237(3) Uani 1 1 d . . . . .
C41 C 0.62797(17) 0.42449(6) 0.79148(8) 0.0269(3) Uani 1 1 d . . . . .
C42 C 0.60106(19) 0.38691(6) 0.82194(8) 0.0305(4) Uani 1 1 d . . . . .
C43 C 0.5071(2) 0.39535(7) 0.84277(8) 0.0320(4) Uani 1 1 d . . . . .
C44 C 0.44057(19) 0.44128(7) 0.83238(8) 0.0306(4) Uani 1 1 d . . . . .
C45 C 0.47010(17) 0.47767(6) 0.80161(8) 0.0258(3) Uani 1 1 d . . . . .
C105 C 0.6212(4) 0.28660(15) 0.58961(15) 0.0586(9) Uani 0.780(4) 1 d D U P A 1
H10A H 0.642892 0.254281 0.609557 0.070 Uiso 0.780(4) 1 calc R U P A 1
H10B H 0.633017 0.312213 0.618661 0.070 Uiso 0.780(4) 1 calc R U P A 1
C106 C 0.7197(6) 0.2968(2) 0.5640(3) 0.0598(14) Uani 0.780(4) 1 d D U P A 1
H10C H 0.726262 0.332318 0.557949 0.072 Uiso 0.780(4) 1 calc R U P A 1
H10D H 0.815446 0.283511 0.589999 0.072 Uiso 0.780(4) 1 calc R U P A 1
C107 C 0.6440(4) 0.26917(13) 0.50474(17) 0.0639(10) Uani 0.780(4) 1 d D U P A 1
H10E H 0.667147 0.233768 0.510239 0.077 Uiso 0.780(4) 1 calc R U P A 1
H10F H 0.669352 0.282801 0.476065 0.077 Uiso 0.780(4) 1 calc R U P A 1
C108 C 0.4869(4) 0.27790(13) 0.48404(14) 0.0563(9) Uani 0.780(4) 1 d D U P A 1
H10G H 0.451184 0.306514 0.457122 0.068 Uiso 0.780(4) 1 calc R U P A 1
H10H H 0.430435 0.248762 0.462600 0.068 Uiso 0.780(4) 1 calc R U P A 1
C113 C 0.4329(6) 0.31182(18) 0.6733(2) 0.0451(9) Uani 0.694(7) 1 d D U P A 1
H11A H 0.523111 0.328382 0.700253 0.054 Uiso 0.694(7) 1 calc R U P A 1
H11B H 0.453347 0.277753 0.666721 0.054 Uiso 0.694(7) 1 calc R U P A 1
C114 C 0.3350(5) 0.31200(14) 0.70005(18) 0.0414(9) Uani 0.694(7) 1 d D U P A 1
H11C H 0.390482 0.313136 0.743820 0.050 Uiso 0.694(7) 1 calc R U P A 1
H11D H 0.274414 0.282425 0.687815 0.050 Uiso 0.694(7) 1 calc R U P A 1
C115 C 0.2438(5) 0.35969(14) 0.67460(19) 0.0529(11) Uani 0.694(7) 1 d D U P A 1
H11E H 0.265651 0.383893 0.706363 0.064 Uiso 0.694(7) 1 calc R U P A 1
H11F H 0.141771 0.352040 0.654190 0.064 Uiso 0.694(7) 1 calc R U P A 1
C116 C 0.2896(6) 0.37944(14) 0.6293(2) 0.0633(13) Uani 0.694(7) 1 d D U P A 1
H11G H 0.206138 0.390728 0.592336 0.076 Uiso 0.694(7) 1 calc R U P A 1
H11H H 0.356060 0.407247 0.646803 0.076 Uiso 0.694(7) 1 calc R U P A 1
C201 C 0.1513(5) 0.1826(2) 0.3387(4) 0.0835(17) Uani 0.746(10) 1 d D U P B 1
H20K H 0.144970 0.169684 0.372769 0.100 Uiso 0.746(10) 1 calc R U P B 1
H20L H 0.250111 0.192157 0.352230 0.100 Uiso 0.746(10) 1 calc R U P B 1
C202 C 0.0974(8) 0.1437(3) 0.2873(2) 0.087(2) Uani 0.746(10) 1 d D U P B 1
H20M H 0.158951 0.143208 0.269447 0.105 Uiso 0.746(10) 1 calc R U P B 1
H20N H 0.095842 0.110452 0.302240 0.105 Uiso 0.746(10) 1 calc R U P B 1
C203 C -0.0808(14) 0.1560(5) 0.2186(5) 0.046(3) Uiso 0.254(10) 1 d D . P B 2
H20Q H -0.057901 0.167940 0.188484 0.055 Uiso 0.254(10) 1 calc R U P B 2
H20R H -0.164685 0.134359 0.199596 0.055 Uiso 0.254(10) 1 calc R U P B 2
C204 C -0.0797(6) 0.2061(2) 0.2700(4) 0.0649(14) Uani 0.746(10) 1 d D U P B 1
H20O H -0.131454 0.231828 0.240038 0.078 Uiso 0.746(10) 1 calc R U P B 1
H20P H -0.134183 0.197291 0.289629 0.078 Uiso 0.746(10) 1 calc R U P B 1
B1 B 0.60543(18) 0.52109(7) 0.74986(8) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.66411(14) 0.61635(5) 0.80691(6) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.76710(14) 0.59129(5) 0.90016(6) 0.0231(3) Uani 1 1 d . . . . .
F1 F 0.28872(11) 0.48289(4) 0.68223(5) 0.0374(3) Uani 1 1 d . . . . .
F2 F 0.08984(12) 0.50769(5) 0.57314(6) 0.0487(3) Uani 1 1 d . . . . .
F3 F 0.14195(16) 0.57708(6) 0.50794(6) 0.0608(4) Uani 1 1 d . . . . .
F4 F 0.41000(17) 0.61873(5) 0.55700(6) 0.0564(4) Uani 1 1 d . . . . .
F5 F 0.61653(12) 0.59208(4) 0.66564(5) 0.0347(2) Uani 1 1 d . . . . .
F6 F 0.92933(11) 0.54890(4) 0.81528(5) 0.0365(2) Uani 1 1 d . . . . .
F7 F 1.11461(13) 0.52242(6) 0.78184(8) 0.0597(4) Uani 1 1 d . . . . .
F8 F 1.03584(18) 0.46110(7) 0.68468(9) 0.0741(5) Uani 1 1 d . . . . .
F9 F 0.75843(18) 0.42848(6) 0.62024(7) 0.0651(4) Uani 1 1 d . . . . .
F10 F 0.56830(12) 0.45420(5) 0.65296(5) 0.0421(3) Uani 1 1 d . . . . .
F11 F 0.72455(11) 0.41139(4) 0.77436(5) 0.0353(2) Uani 1 1 d . . . . .
F12 F 0.66801(13) 0.34233(4) 0.83186(6) 0.0415(3) Uani 1 1 d . . . . .
F13 F 0.48148(14) 0.35961(4) 0.87345(6) 0.0441(3) Uani 1 1 d . . . . .
F14 F 0.34844(13) 0.45006(4) 0.85261(6) 0.0416(3) Uani 1 1 d . . . . .
F15 F 0.39999(11) 0.52150(4) 0.79309(5) 0.0307(2) Uani 1 1 d . . . . .
S1 S 0.74784(5) 0.69246(2) 0.89129(2) 0.02977(10) Uani 1 1 d . . . . .
O2 O 0.4756(3) 0.28722(19) 0.5386(2) 0.0537(10) Uani 0.780(4) 1 d D . P A 1
O4 O 0.3583(5) 0.33815(9) 0.61702(15) 0.0462(7) Uani 0.694(7) 1 d D . P A 1
O5 O 0.0595(4) 0.22263(15) 0.31256(19) 0.0569(10) Uani 0.746(10) 1 d D . P B 1
O3 O 0.1377(13) 0.2795(7) 0.4852(8) 0.064(2) Uani 0.508(10) 1 d D . P A 1
C109 C -0.0037(7) 0.2781(3) 0.4819(3) 0.0668(19) Uani 0.508(10) 1 d D U P A 1
H10I H -0.062253 0.306110 0.458314 0.080 Uiso 0.508(10) 1 calc R U P A 1
H10J H 0.008827 0.280292 0.522179 0.080 Uiso 0.508(10) 1 calc R U P A 1
C110 C -0.0765(6) 0.2292(3) 0.4525(3) 0.057(2) Uani 0.508(10) 1 d D U P A 1
H11I H -0.043266 0.202009 0.481500 0.068 Uiso 0.508(10) 1 calc R U P A 1
H11J H -0.180323 0.231864 0.433420 0.068 Uiso 0.508(10) 1 calc R U P A 1
C111 C -0.0299(6) 0.2223(2) 0.4069(4) 0.0610(18) Uani 0.508(10) 1 d D U P A 1
H11K H -0.086297 0.242572 0.371220 0.073 Uiso 0.508(10) 1 calc R U P A 1
H11L H -0.035257 0.187444 0.395183 0.073 Uiso 0.508(10) 1 calc R U P A 1
C112 C 0.1257(11) 0.2404(6) 0.4428(5) 0.067(3) Uani 0.508(10) 1 d D U P A 1
H11M H 0.188262 0.212637 0.464844 0.081 Uiso 0.508(10) 1 calc R U P A 1
H11N H 0.155730 0.253540 0.415413 0.081 Uiso 0.508(10) 1 calc R U P A 1
O3A O 0.1290(14) 0.2864(8) 0.4928(10) 0.077(3) Uani 0.492(10) 1 d D . P A 2
C1A C 0.1135(12) 0.2424(6) 0.4579(5) 0.077(4) Uani 0.492(10) 1 d D U P A 2
H1AA H 0.178550 0.216072 0.482666 0.092 Uiso 0.492(10) 1 calc R U P A 2
H1AB H 0.129772 0.249655 0.424566 0.092 Uiso 0.492(10) 1 calc R U P A 2
C1B C -0.0400(9) 0.2289(3) 0.4361(5) 0.080(3) Uani 0.492(10) 1 d D U P A 2
H1BA H -0.046926 0.194157 0.445464 0.096 Uiso 0.492(10) 1 calc R U P A 2
H1BB H -0.096956 0.233352 0.392698 0.096 Uiso 0.492(10) 1 calc R U P A 2
C1C C -0.0945(10) 0.2629(4) 0.4678(4) 0.100(3) Uani 0.492(10) 1 d D U P A 2
H1CA H -0.166843 0.285552 0.438844 0.120 Uiso 0.492(10) 1 calc R U P A 2
H1CB H -0.137795 0.243196 0.486432 0.120 Uiso 0.492(10) 1 calc R U P A 2
C1D C 0.0278(8) 0.2914(3) 0.5138(5) 0.081(2) Uani 0.492(10) 1 d D U P A 2
H1DA H 0.002616 0.326162 0.514657 0.097 Uiso 0.492(10) 1 calc R U P A 2
H1DB H 0.064519 0.276889 0.553678 0.097 Uiso 0.492(10) 1 calc R U P A 2
O4A O 0.2973(10) 0.3392(3) 0.6040(3) 0.053(2) Uiso 0.306(7) 1 d D . P A 2
C1E C 0.3939(13) 0.3212(5) 0.6634(5) 0.054(4) Uiso 0.306(7) 1 d D . P A 2
H1EA H 0.480381 0.341428 0.683722 0.065 Uiso 0.306(7) 1 calc R U P A 2
H1EB H 0.419937 0.286455 0.663084 0.065 Uiso 0.306(7) 1 calc R U P A 2
C1F C 0.3001(13) 0.3274(6) 0.6911(6) 0.067(4) Uiso 0.306(7) 1 d D . P A 2
H1FA H 0.283685 0.295319 0.704505 0.080 Uiso 0.306(7) 1 calc R U P A 2
H1FB H 0.344870 0.349790 0.725565 0.080 Uiso 0.306(7) 1 calc R U P A 2
C1G C 0.1614(16) 0.3489(6) 0.6428(7) 0.097(4) Uiso 0.306(7) 1 d D . P A 2
H1GA H 0.089222 0.322810 0.624780 0.117 Uiso 0.306(7) 1 calc R U P A 2
H1GB H 0.126513 0.374119 0.659714 0.117 Uiso 0.306(7) 1 calc R U P A 2
C1H C 0.1879(18) 0.3706(6) 0.5986(7) 0.103(5) Uiso 0.306(7) 1 d D . P A 2
H1HA H 0.103820 0.369013 0.558552 0.124 Uiso 0.306(7) 1 calc R U P A 2
H1HB H 0.219963 0.405048 0.608261 0.124 Uiso 0.306(7) 1 calc R U P A 2
C1I C 0.0489(12) 0.2151(5) 0.2964(5) 0.033(3) Uiso 0.254(10) 1 d D . P B 2
H1IA H 0.076528 0.242214 0.279025 0.040 Uiso 0.254(10) 1 calc R U P B 2
H1IB H 0.054078 0.226874 0.333314 0.040 Uiso 0.254(10) 1 calc R U P B 2
O5A O 0.1434(8) 0.1727(3) 0.3088(4) 0.044(2) Uiso 0.254(10) 1 d D . P B 2
C1J C 0.0454(10) 0.1308(4) 0.2707(5) 0.036(2) Uiso 0.254(10) 1 d D . P B 2
H1JA H 0.094551 0.109087 0.256391 0.044 Uiso 0.254(10) 1 calc R U P B 2
H1JB H 0.014056 0.111005 0.293874 0.044 Uiso 0.254(10) 1 calc R U P B 2
C1K C -0.0540(6) 0.16055(17) 0.2412(3) 0.0661(13) Uani 0.746(10) 1 d D U P B 1
H1KA H -0.060003 0.169208 0.203117 0.079 Uiso 0.746(10) 1 calc R U P B 1
H1KB H -0.123732 0.134497 0.234133 0.079 Uiso 0.746(10) 1 calc R U P B 1
C1L C -0.0994(15) 0.1980(6) 0.2530(7) 0.044(3) Uiso 0.254(10) 1 d D . P B 2
H1LA H -0.155212 0.224949 0.225956 0.053 Uiso 0.254(10) 1 calc R U P B 2
H1LB H -0.147911 0.186409 0.274223 0.053 Uiso 0.254(10) 1 calc R U P B 2
O6 O 0.2743(2) 0.38004(7) 0.49000(8) 0.0679(5) Uani 1 1 d D . . . .
C206 C 0.1772(3) 0.43586(12) 0.40848(16) 0.0742(8) Uani 1 1 d D U . . .
H20A H 0.087678 0.445654 0.406346 0.089 Uiso 0.261(6) 1 calc R U P C 1
H20B H 0.174274 0.444523 0.370976 0.089 Uiso 0.261(6) 1 calc R U P C 1
H20C H 0.216839 0.427488 0.382721 0.089 Uiso 0.739(6) 1 calc R U P C 2
H20D H 0.090039 0.455360 0.385721 0.089 Uiso 0.739(6) 1 calc R U P C 2
C208 C 0.3770(5) 0.42051(16) 0.50869(17) 0.0721(14) Uani 0.739(6) 1 d D U P C 2
H20E H 0.458716 0.411955 0.503884 0.087 Uiso 0.739(6) 1 calc R U P C 2
H20F H 0.410824 0.430246 0.550233 0.087 Uiso 0.739(6) 1 calc R U P C 2
C207 C 0.308(3) 0.4587(14) 0.4634(7) 0.156(17) Uiso 0.261(6) 1 d D . P C 1
H20G H 0.399513 0.446556 0.469143 0.188 Uiso 0.261(6) 1 calc R U P C 1
H20H H 0.306760 0.494950 0.464299 0.188 Uiso 0.261(6) 1 calc R U P C 1
C205 C 0.2103(9) 0.3809(3) 0.4238(3) 0.0312(18) Uiso 0.261(6) 1 d D . P C 1
H20I H 0.123331 0.360850 0.404149 0.037 Uiso 0.261(6) 1 calc R U P C 1
H20J H 0.277767 0.368666 0.411856 0.037 Uiso 0.261(6) 1 calc R U P C 1
C1M C 0.1516(6) 0.3899(2) 0.4360(3) 0.102(2) Uani 0.739(6) 1 d D U P C 2
H1MA H 0.071220 0.395514 0.442670 0.122 Uiso 0.739(6) 1 calc R U P C 2
H1MB H 0.128701 0.361655 0.408840 0.122 Uiso 0.739(6) 1 calc R U P C 2
C1N C 0.2630(12) 0.4340(3) 0.5054(5) 0.058(3) Uiso 0.261(6) 1 d D . P C 1
H1NA H 0.328934 0.441622 0.547526 0.070 Uiso 0.261(6) 1 calc R U P C 1
H1NB H 0.165690 0.442987 0.495055 0.070 Uiso 0.261(6) 1 calc R U P C 1
C1O C 0.2828(10) 0.4619(2) 0.4637(2) 0.098(3) Uani 0.739(6) 1 d D U P C 2
H1OA H 0.234374 0.481363 0.480330 0.118 Uiso 0.739(6) 1 calc R U P C 2
H1OB H 0.341593 0.484241 0.455031 0.118 Uiso 0.739(6) 1 calc R U P C 2
O2A O 0.4772(16) 0.2978(6) 0.5431(12) 0.082(8) Uiso 0.220(4) 1 d D . P A 2
C1P C 0.5073(12) 0.2478(5) 0.5410(6) 0.060(3) Uiso 0.220(4) 1 d D . P A 2
H1PA H 0.470233 0.235883 0.500001 0.073 Uiso 0.220(4) 1 calc R U P A 2
H1PB H 0.473120 0.226618 0.562079 0.073 Uiso 0.220(4) 1 calc R U P A 2
C1Q C 0.6684(13) 0.2530(5) 0.5746(7) 0.069(4) Uiso 0.220(4) 1 d D . P A 2
H1QA H 0.706794 0.245753 0.617123 0.083 Uiso 0.220(4) 1 calc R U P A 2
H1QB H 0.710684 0.229838 0.558591 0.083 Uiso 0.220(4) 1 calc R U P A 2
C1R C 0.703(2) 0.3059(6) 0.5667(13) 0.060(7) Uiso 0.220(4) 1 d D . P A 2
H1RA H 0.703231 0.309961 0.528898 0.072 Uiso 0.220(4) 1 calc R U P A 2
H1RB H 0.796339 0.316047 0.599796 0.072 Uiso 0.220(4) 1 calc R U P A 2
C1S C 0.5837(11) 0.3354(4) 0.5665(5) 0.049(3) Uiso 0.220(4) 1 d D . P A 2
H1SA H 0.607093 0.345756 0.606808 0.059 Uiso 0.220(4) 1 calc R U P A 2
H1SB H 0.556951 0.364400 0.540181 0.059 Uiso 0.220(4) 1 calc R U P A 2
Li1 Li 0.3075(5) 0.31929(16) 0.53565(19) 0.0586(10) Uani 1 1 d D . . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 105.22(14) . . ?
N2 C1 S1 125.62(13) . . ?
N1 C1 S1 129.14(13) . . ?
C3 C2 N1 103.49(14) . . ?
C3 C2 B1 121.65(14) . . ?
N1 C2 B1 134.82(14) . . ?
C2 C3 N2 110.28(14) . . ?
C5 C4 C9 122.63(16) . . ?
C5 C4 N1 118.65(15) . . ?
C9 C4 N1 118.57(14) . . ?
C6 C5 C4 117.56(17) . . ?
C6 C5 C10 119.26(16) . . ?
C4 C5 C10 123.19(16) . . ?
C7 C6 C5 121.02(18) . . ?
C6 C7 C8 120.27(18) . . ?
C7 C8 C9 121.09(18) . . ?
C8 C9 C4 117.38(17) . . ?
C8 C9 C13 120.99(16) . . ?
C4 C9 C13 121.56(15) . . ?
C5 C10 C11 111.88(17) . . ?
C5 C10 C12 111.34(16) . . ?
C11 C10 C12 109.39(16) . . ?
C9 C13 C14 113.09(16) . . ?
C9 C13 C15 110.44(16) . . ?
C14 C13 C15 109.89(15) . . ?
C21 C16 C17 123.29(17) . . ?
C21 C16 N2 118.46(15) . . ?
C17 C16 N2 118.12(15) . . ?
C18 C17 C16 116.90(17) . . ?
C18 C17 C22 121.82(17) . . ?
C16 C17 C22 121.29(16) . . ?
C19 C18 C17 121.20(19) . . ?
C18 C19 C20 120.51(19) . . ?
C19 C20 C21 120.72(19) . . ?
C20 C21 C16 117.37(18) . . ?
C20 C21 C25 121.09(18) . . ?
C16 C21 C25 121.49(17) . . ?
C23 C22 C17 113.16(16) . . ?
C23 C22 C24 109.68(17) . . ?
C17 C22 C24 111.36(19) . . ?
C26 C25 C27 112.6(2) . . ?
C26 C25 C21 111.74(17) . . ?
C27 C25 C21 113.5(2) . . ?
C33 C28 C29 112.41(16) . . ?
C33 C28 B1 119.91(15) . . ?
C29 C28 B1 127.22(15) . . ?
F1 C29 C30 114.10(16) . . ?
F1 C29 C28 121.50(16) . . ?
C30 C29 C28 124.37(18) . . ?
F2 C30 C31 119.89(17) . . ?
F2 C30 C29 120.00(18) . . ?
C31 C30 C29 120.10(18) . . ?
F3 C31 C30 120.7(2) . . ?
F3 C31 C32 120.9(2) . . ?
C30 C31 C32 118.43(18) . . ?
F4 C32 C31 119.78(18) . . ?
F4 C32 C33 120.47(19) . . ?
C31 C32 C33 119.74(19) . . ?
F5 C33 C32 115.14(17) . . ?
F5 C33 C28 119.90(16) . . ?
C32 C33 C28 124.91(18) . . ?
C35 C34 C39 112.92(16) . . ?
C35 C34 B1 126.83(16) . . ?
C39 C34 B1 120.25(15) . . ?
F6 C35 C34 121.61(15) . . ?
F6 C35 C36 114.32(17) . . ?
C34 C35 C36 124.07(19) . . ?
F7 C36 C37 120.16(18) . . ?
F7 C36 C35 120.1(2) . . ?
C37 C36 C35 119.77(19) . . ?
F8 C37 C36 120.7(2) . . ?
F8 C37 C38 120.4(2) . . ?
C36 C37 C38 118.85(18) . . ?
F9 C38 C37 119.85(19) . . ?
F9 C38 C39 120.8(2) . . ?
C37 C38 C39 119.4(2) . . ?
F10 C39 C38 115.23(18) . . ?
F10 C39 C34 119.70(16) . . ?
C38 C39 C34 124.99(19) . . ?
C41 C40 C45 112.30(15) . . ?
C41 C40 B1 127.58(15) . . ?
C45 C40 B1 119.85(14) . . ?
F11 C41 C42 113.60(15) . . ?
F11 C41 C40 121.65(15) . . ?
C42 C41 C40 124.74(16) . . ?
F12 C42 C43 119.83(16) . . ?
F12 C42 C41 120.36(17) . . ?
C43 C42 C41 119.81(16) . . ?
F13 C43 C42 120.74(17) . . ?
F13 C43 C44 120.46(17) . . ?
C42 C43 C44 118.80(16) . . ?
F14 C44 C43 119.41(16) . . ?
F14 C44 C45 121.08(16) . . ?
C43 C44 C45 119.51(17) . . ?
F15 C45 C44 115.78(15) . . ?
F15 C45 C40 119.39(15) . . ?
C44 C45 C40 124.82(16) . . ?
O2 C105 C106 106.2(3) . . ?
C107 C106 C105 101.7(4) . . ?
C106 C107 C108 102.9(3) . . ?
O2 C108 C107 107.3(3) . . ?
O4 C113 C114 106.6(4) . . ?
C113 C114 C115 104.5(3) . . ?
C114 C115 C116 103.0(3) . . ?
O4 C116 C115 106.6(3) . . ?
O5 C201 C202 103.7(4) . . ?
C1K C202 C201 105.1(4) . . ?
C1L C203 C1J 98.0(10) . . ?
O5 C204 C1K 104.3(4) . . ?
C2 B1 C34 112.33(13) . . ?
C2 B1 C28 116.03(13) . . ?
C34 B1 C28 104.88(13) . . ?
C2 B1 C40 102.36(13) . . ?
C34 B1 C40 109.45(13) . . ?
C28 B1 C40 111.85(13) . . ?
C1 N1 C2 111.32(13) . . ?
C1 N1 C4 118.70(13) . . ?
C2 N1 C4 129.98(14) . . ?
C1 N2 C3 109.67(13) . . ?
C1 N2 C16 126.13(14) . . ?
C3 N2 C16 124.14(14) . . ?
C105 O2 C108 106.7(3) . . ?
C105 O2 Li1 126.5(4) . . ?
C108 O2 Li1 122.9(3) . . ?
C113 O4 C116 104.3(3) . . ?
C113 O4 Li1 131.8(3) . . ?
C116 O4 Li1 122.1(3) . . ?
C201 O5 C204 110.9(4) . . ?
C112 O3 C109 103.3(7) . . ?
C112 O3 Li1 126.2(7) . . ?
C109 O3 Li1 130.4(8) . . ?
O3 C109 C110 108.1(7) . . ?
C111 C110 C109 101.8(5) . . ?
C110 C111 C112 100.5(6) . . ?
O3 C112 C111 109.8(8) . . ?
C1A O3A C1D 115.7(10) . . ?
C1A O3A Li1 120.8(9) . . ?
C1D O3A Li1 118.5(9) . . ?
O3A C1A C1B 101.2(9) . . ?
C1A C1B C1C 107.6(8) . . ?
C1D C1C C1B 108.2(7) . . ?
O3A C1D C1C 101.0(8) . . ?
C1H O4A C1E 115.9(9) . . ?
C1H O4A Li1 121.1(8) . . ?
C1E O4A Li1 122.9(7) . . ?
O4A C1E C1F 99.3(9) . . ?
C1G C1F C1E 106.1(10) . . ?
C1H C1G C1F 107.6(12) . . ?
O4A C1H C1G 99.7(11) . . ?
O5A C1I C1L 107.2(10) . . ?
C1I O5A C1J 104.6(8) . . ?
C203 C1J O5A 105.7(9) . . ?
C204 C1K C202 104.1(4) . . ?
C1I C1L C203 105.2(11) . . ?
C1M O6 C208 112.2(3) . . ?
C205 O6 C1N 103.3(5) . . ?
C1M O6 Li1 124.4(3) . . ?
C208 O6 Li1 123.4(2) . . ?
C205 O6 Li1 123.2(3) . . ?
C1N O6 Li1 131.3(4) . . ?
C1O C206 C1M 99.8(4) . . ?
C205 C206 C207 99.2(15) . . ?
O6 C208 C1O 100.4(4) . . ?
C1N C207 C206 90.3(10) . . ?
O6 C205 C206 103.0(4) . . ?
O6 C1M C206 108.6(4) . . ?
O6 C1N C207 97.7(16) . . ?
C206 C1O C208 106.2(4) . . ?
C1P O2A C1S 123.3(12) . . ?
C1P O2A Li1 122.7(11) . . ?
C1S O2A Li1 112.1(10) . . ?
O2A C1P C1Q 96.4(11) . . ?
C1R C1Q C1P 107.7(13) . . ?
C1Q C1R C1S 103.0(13) . . ?
O2A C1S C1R 97.9(11) . . ?
O2A Li1 O4A 120.6(9) . . ?
O2A Li1 O3A 125.9(7) . . ?
O4A Li1 O3A 99.2(6) . . ?
O2A Li1 O6 101.6(8) . . ?
O4A Li1 O6 104.1(3) . . ?
O3A Li1 O6 102.4(9) . . ?
O6 Li1 O4 107.4(2) . . ?
O6 Li1 O3 103.3(7) . . ?
O4 Li1 O3 121.7(5) . . ?
O6 Li1 O2 106.3(3) . . ?
O4 Li1 O2 108.2(3) . . ?
O3 Li1 O2 109.0(5) . . ?
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 N2 1.358(2) . ?
C1 N1 1.375(2) . ?
C1 S1 1.6851(17) . ?
C2 C3 1.356(2) . ?
C2 N1 1.427(2) . ?
C2 B1 1.650(2) . ?
C3 N2 1.386(2) . ?
C4 C5 1.401(2) . ?
C4 C9 1.402(2) . ?
C4 N1 1.445(2) . ?
C5 C6 1.400(3) . ?
C5 C10 1.524(2) . ?
C6 C7 1.378(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.396(3) . ?
C9 C13 1.520(2) . ?
C10 C11 1.530(3) . ?
C10 C12 1.532(3) . ?
C13 C14 1.534(2) . ?
C13 C15 1.535(3) . ?
C16 C21 1.399(2) . ?
C16 C17 1.400(2) . ?
C16 N2 1.435(2) . ?
C17 C18 1.393(3) . ?
C17 C22 1.522(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.394(3) . ?
C21 C25 1.523(3) . ?
C22 C23 1.519(3) . ?
C22 C24 1.526(3) . ?
C25 C26 1.505(3) . ?
C25 C27 1.510(3) . ?
C28 C33 1.392(2) . ?
C28 C29 1.394(2) . ?
C28 B1 1.672(2) . ?
C29 F1 1.344(2) . ?
C29 C30 1.387(3) . ?
C30 F2 1.350(2) . ?
C30 C31 1.369(3) . ?
C31 F3 1.345(2) . ?
C31 C32 1.373(3) . ?
C32 F4 1.348(2) . ?
C32 C33 1.382(3) . ?
C33 F5 1.351(2) . ?
C34 C35 1.389(2) . ?
C34 C39 1.390(3) . ?
C34 B1 1.666(2) . ?
C35 F6 1.350(2) . ?
C35 C36 1.391(3) . ?
C36 F7 1.342(2) . ?
C36 C37 1.372(4) . ?
C37 F8 1.341(2) . ?
C37 C38 1.374(4) . ?
C38 F9 1.352(3) . ?
C38 C39 1.379(3) . ?
C39 F10 1.355(2) . ?
C40 C41 1.393(2) . ?
C40 C45 1.401(2) . ?
C40 B1 1.675(2) . ?
C41 F11 1.355(2) . ?
C41 C42 1.385(3) . ?
C42 F12 1.347(2) . ?
C42 C43 1.372(3) . ?
C43 F13 1.347(2) . ?
C43 C44 1.377(3) . ?
C44 F14 1.344(2) . ?
C44 C45 1.382(2) . ?
C45 F15 1.3489(19) . ?
C105 O2 1.451(5) . ?
C105 C106 1.517(6) . ?
C106 C107 1.505(7) . ?
C107 C108 1.511(5) . ?
C108 O2 1.477(5) . ?
C113 O4 1.432(5) . ?
C113 C114 1.511(5) . ?
C114 C115 1.539(5) . ?
C115 C116 1.557(5) . ?
C116 O4 1.444(4) . ?
C201 O5 1.378(5) . ?
C201 C202 1.544(7) . ?
C202 C1K 1.522(6) . ?
C203 C1L 1.499(12) . ?
C203 C1J 1.502(11) . ?
C204 O5 1.408(6) . ?
C204 C1K 1.517(7) . ?
O2 Li1 1.963(6) . ?
O4 Li1 1.934(5) . ?
O3 C112 1.462(11) . ?
O3 C109 1.476(10) . ?
O3 Li1 1.940(10) . ?
C109 C110 1.514(9) . ?
C110 C111 1.489(8) . ?
C111 C112 1.527(9) . ?
O3A C1A 1.433(11) . ?
O3A C1D 1.436(11) . ?
O3A Li1 1.882(10) . ?
C1A C1B 1.495(11) . ?
C1B C1C 1.514(10) . ?
C1C C1D 1.464(9) . ?
O4A C1H 1.391(11) . ?
O4A C1E 1.429(11) . ?
O4A Li1 1.879(8) . ?
C1E C1F 1.500(12) . ?
C1F C1G 1.494(12) . ?
C1G C1H 1.418(12) . ?
C1I O5A 1.445(11) . ?
C1I C1L 1.485(12) . ?
O5A C1J 1.511(9) . ?
O6 C1M 1.376(5) . ?
O6 C208 1.444(4) . ?
O6 C205 1.475(7) . ?
O6 C1N 1.515(9) . ?
O6 Li1 1.925(5) . ?
C206 C1O 1.469(6) . ?
C206 C1M 1.505(6) . ?
C206 C205 1.515(7) . ?
C206 C207 1.532(14) . ?
C208 C1O 1.551(7) . ?
C207 C1N 1.526(14) . ?
O2A C1P 1.382(12) . ?
O2A C1S 1.410(13) . ?
O2A Li1 1.824(13) . ?
C1P C1Q 1.503(12) . ?
C1Q C1R 1.501(13) . ?
C1R C1S 1.503(13) . ?
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
N1 C2 C3 N2 -0.20(17) . . . . ?
B1 C2 C3 N2 177.96(13) . . . . ?
C9 C4 C5 C6 -2.6(3) . . . . ?
N1 C4 C5 C6 -178.18(16) . . . . ?
C9 C4 C5 C10 177.69(17) . . . . ?
N1 C4 C5 C10 2.1(3) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C10 C5 C6 C7 -178.40(19) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C7 C8 C9 C13 177.09(19) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
N1 C4 C9 C8 177.28(16) . . . . ?
C5 C4 C9 C13 -175.41(17) . . . . ?
N1 C4 C9 C13 0.2(3) . . . . ?
C6 C5 C10 C11 -59.9(2) . . . . ?
C4 C5 C10 C11 119.8(2) . . . . ?
C6 C5 C10 C12 62.9(2) . . . . ?
C4 C5 C10 C12 -117.4(2) . . . . ?
C8 C9 C13 C14 36.4(2) . . . . ?
C4 C9 C13 C14 -146.59(17) . . . . ?
C8 C9 C13 C15 -87.2(2) . . . . ?
C4 C9 C13 C15 89.8(2) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
N2 C16 C17 C18 -175.03(16) . . . . ?
C21 C16 C17 C22 -178.93(17) . . . . ?
N2 C16 C17 C22 5.4(2) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C22 C17 C18 C19 -179.8(2) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C19 C20 C21 C25 177.94(19) . . . . ?
C17 C16 C21 C20 -1.1(3) . . . . ?
N2 C16 C21 C20 174.55(16) . . . . ?
C17 C16 C21 C25 -178.71(17) . . . . ?
N2 C16 C21 C25 -3.0(3) . . . . ?
C18 C17 C22 C23 33.3(3) . . . . ?
C16 C17 C22 C23 -147.09(18) . . . . ?
C18 C17 C22 C24 -90.8(2) . . . . ?
C16 C17 C22 C24 88.8(2) . . . . ?
C20 C21 C25 C26 -74.4(3) . . . . ?
C16 C21 C25 C26 103.1(2) . . . . ?
C20 C21 C25 C27 54.2(3) . . . . ?
C16 C21 C25 C27 -128.3(3) . . . . ?
C33 C28 C29 F1 177.18(16) . . . . ?
B1 C28 C29 F1 5.0(3) . . . . ?
C33 C28 C29 C30 -0.8(3) . . . . ?
B1 C28 C29 C30 -172.97(17) . . . . ?
F1 C29 C30 F2 1.0(3) . . . . ?
C28 C29 C30 F2 179.15(17) . . . . ?
F1 C29 C30 C31 -178.94(18) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
F2 C30 C31 F3 1.3(3) . . . . ?
C29 C30 C31 F3 -178.72(19) . . . . ?
F2 C30 C31 C32 -178.56(19) . . . . ?
C29 C30 C31 C32 1.4(3) . . . . ?
F3 C31 C32 F4 -1.0(3) . . . . ?
C30 C31 C32 F4 178.92(19) . . . . ?
F3 C31 C32 C33 179.78(19) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
F4 C32 C33 F5 -3.2(3) . . . . ?
C31 C32 C33 F5 176.02(18) . . . . ?
F4 C32 C33 C28 179.28(18) . . . . ?
C31 C32 C33 C28 -1.5(3) . . . . ?
C29 C28 C33 F5 -175.42(15) . . . . ?
B1 C28 C33 F5 -2.6(2) . . . . ?
C29 C28 C33 C32 2.0(3) . . . . ?
B1 C28 C33 C32 174.75(17) . . . . ?
C39 C34 C35 F6 -178.65(16) . . . . ?
B1 C34 C35 F6 1.3(3) . . . . ?
C39 C34 C35 C36 1.1(3) . . . . ?
B1 C34 C35 C36 -178.95(18) . . . . ?
F6 C35 C36 F7 -2.2(3) . . . . ?
C34 C35 C36 F7 178.05(18) . . . . ?
F6 C35 C36 C37 179.2(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
F7 C36 C37 F8 1.3(4) . . . . ?
C35 C36 C37 F8 180.0(2) . . . . ?
F7 C36 C37 C38 -178.9(2) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
F8 C37 C38 F9 0.8(4) . . . . ?
C36 C37 C38 F9 -179.0(2) . . . . ?
F8 C37 C38 C39 -179.8(2) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
F9 C38 C39 F10 2.9(3) . . . . ?
C37 C38 C39 F10 -176.5(2) . . . . ?
F9 C38 C39 C34 179.6(2) . . . . ?
C37 C38 C39 C34 0.2(4) . . . . ?
C35 C34 C39 F10 175.66(17) . . . . ?
B1 C34 C39 F10 -4.3(3) . . . . ?
C35 C34 C39 C38 -0.9(3) . . . . ?
B1 C34 C39 C38 179.16(19) . . . . ?
C45 C40 C41 F11 -179.58(15) . . . . ?
B1 C40 C41 F11 -5.7(3) . . . . ?
C45 C40 C41 C42 -0.9(2) . . . . ?
B1 C40 C41 C42 173.05(16) . . . . ?
F11 C41 C42 F12 -0.2(2) . . . . ?
C40 C41 C42 F12 -179.06(16) . . . . ?
F11 C41 C42 C43 178.94(15) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
F12 C42 C43 F13 0.4(3) . . . . ?
C41 C42 C43 F13 -178.79(16) . . . . ?
F12 C42 C43 C44 179.65(16) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
F13 C43 C44 F14 -0.7(3) . . . . ?
C42 C43 C44 F14 -179.91(16) . . . . ?
F13 C43 C44 C45 179.01(16) . . . . ?
C42 C43 C44 C45 -0.2(3) . . . . ?
F14 C44 C45 F15 -0.6(2) . . . . ?
C43 C44 C45 F15 179.72(16) . . . . ?
F14 C44 C45 C40 179.06(16) . . . . ?
C43 C44 C45 C40 -0.6(3) . . . . ?
C41 C40 C45 F15 -179.24(14) . . . . ?
B1 C40 C45 F15 6.3(2) . . . . ?
C41 C40 C45 C44 1.1(2) . . . . ?
B1 C40 C45 C44 -173.34(16) . . . . ?
O2 C105 C106 C107 -36.8(5) . . . . ?
C105 C106 C107 C108 37.2(4) . . . . ?
C106 C107 C108 O2 -25.5(4) . . . . ?
O4 C113 C114 C115 -27.8(4) . . . . ?
C113 C114 C115 C116 5.8(4) . . . . ?
C114 C115 C116 O4 17.6(5) . . . . ?
O5 C201 C202 C1K -17.7(7) . . . . ?
C3 C2 B1 C34 -87.70(18) . . . . ?
N1 C2 B1 C34 89.8(2) . . . . ?
C3 C2 B1 C28 151.66(15) . . . . ?
N1 C2 B1 C28 -30.9(2) . . . . ?
C3 C2 B1 C40 29.59(18) . . . . ?
N1 C2 B1 C40 -152.94(16) . . . . ?
C35 C34 B1 C2 6.5(2) . . . . ?
C39 C34 B1 C2 -173.55(16) . . . . ?
C35 C34 B1 C28 133.40(18) . . . . ?
C39 C34 B1 C28 -46.7(2) . . . . ?
C35 C34 B1 C40 -106.45(19) . . . . ?
C39 C34 B1 C40 73.5(2) . . . . ?
C33 C28 B1 C2 75.23(19) . . . . ?
C29 C28 B1 C2 -113.15(19) . . . . ?
C33 C28 B1 C34 -49.33(19) . . . . ?
C29 C28 B1 C34 122.29(18) . . . . ?
C33 C28 B1 C40 -167.88(15) . . . . ?
C29 C28 B1 C40 3.8(2) . . . . ?
C41 C40 B1 C2 -118.65(17) . . . . ?
C45 C40 B1 C2 54.85(18) . . . . ?
C41 C40 B1 C34 0.7(2) . . . . ?
C45 C40 B1 C34 174.18(14) . . . . ?
C41 C40 B1 C28 116.48(17) . . . . ?
C45 C40 B1 C28 -70.03(19) . . . . ?
N2 C1 N1 C2 1.37(17) . . . . ?
S1 C1 N1 C2 -176.68(12) . . . . ?
N2 C1 N1 C4 -178.67(13) . . . . ?
S1 C1 N1 C4 3.3(2) . . . . ?
C3 C2 N1 C1 -0.74(17) . . . . ?
B1 C2 N1 C1 -178.53(15) . . . . ?
C3 C2 N1 C4 179.31(15) . . . . ?
B1 C2 N1 C4 1.5(3) . . . . ?
C5 C4 N1 C1 77.8(2) . . . . ?
C9 C4 N1 C1 -97.96(18) . . . . ?
C5 C4 N1 C2 -102.2(2) . . . . ?
C9 C4 N1 C2 82.0(2) . . . . ?
N1 C1 N2 C3 -1.47(17) . . . . ?
S1 C1 N2 C3 176.68(12) . . . . ?
N1 C1 N2 C16 -178.77(14) . . . . ?
S1 C1 N2 C16 -0.6(2) . . . . ?
C2 C3 N2 C1 1.08(18) . . . . ?
C2 C3 N2 C16 178.44(14) . . . . ?
C21 C16 N2 C1 83.3(2) . . . . ?
C17 C16 N2 C1 -100.78(19) . . . . ?
C21 C16 N2 C3 -93.6(2) . . . . ?
C17 C16 N2 C3 82.3(2) . . . . ?
C106 C105 O2 C108 21.3(5) . . . . ?
C106 C105 O2 Li1 -136.7(4) . . . . ?
C107 C108 O2 C105 2.7(4) . . . . ?
C107 C108 O2 Li1 161.7(3) . . . . ?
C114 C113 O4 C116 39.7(4) . . . . ?
C114 C113 O4 Li1 -125.0(4) . . . . ?
C115 C116 O4 C113 -35.4(4) . . . . ?
C115 C116 O4 Li1 131.1(3) . . . . ?
C202 C201 O5 C204 33.8(7) . . . . ?
C1K C204 O5 C201 -35.8(6) . . . . ?
C112 O3 C109 C110 16.2(16) . . . . ?
Li1 O3 C109 C110 -160.2(14) . . . . ?
O3 C109 C110 C111 -36.1(11) . . . . ?
C109 C110 C111 C112 39.0(8) . . . . ?
C109 O3 C112 C111 9.6(17) . . . . ?
Li1 O3 C112 C111 -173.7(13) . . . . ?
C110 C111 C112 O3 -31.5(13) . . . . ?
C1D O3A C1A C1B 22(2) . . . . ?
Li1 O3A C1A C1B 177.0(15) . . . . ?
O3A C1A C1B C1C -7.5(16) . . . . ?
C1A C1B C1C C1D -7.8(13) . . . . ?
C1A O3A C1D C1C -27(2) . . . . ?
Li1 O3A C1D C1C 177.6(14) . . . . ?
C1B C1C C1D O3A 19.4(15) . . . . ?
C1H O4A C1E C1F 22.2(15) . . . . ?
Li1 O4A C1E C1F -154.0(9) . . . . ?
O4A C1E C1F C1G -0.5(15) . . . . ?
C1E C1F C1G C1H -19.6(18) . . . . ?
C1E O4A C1H C1G -34.5(16) . . . . ?
Li1 O4A C1H C1G 141.8(10) . . . . ?
C1F C1G C1H O4A 30.8(17) . . . . ?
C1L C1I O5A C1J 0.7(13) . . . . ?
C1L C203 C1J O5A -41.3(13) . . . . ?
C1I O5A C1J C203 26.2(12) . . . . ?
O5 C204 C1K C202 21.4(6) . . . . ?
C201 C202 C1K C204 -2.4(7) . . . . ?
O5A C1I C1L C203 -27.4(16) . . . . ?
C1J C203 C1L C1I 41.5(15) . . . . ?
C1M O6 C208 C1O 11.6(6) . . . . ?
Li1 O6 C208 C1O -168.8(4) . . . . ?
C205 C206 C207 C1N -60.7(19) . . . . ?
C1N O6 C205 C206 3.3(7) . . . . ?
Li1 O6 C205 C206 168.3(3) . . . . ?
C207 C206 C205 O6 36.8(12) . . . . ?
C208 O6 C1M C206 10.5(7) . . . . ?
Li1 O6 C1M C206 -169.0(3) . . . . ?
C1O C206 C1M O6 -28.7(8) . . . . ?
C205 O6 C1N C207 -42.3(12) . . . . ?
Li1 O6 C1N C207 154.5(10) . . . . ?
C206 C207 C1N O6 62.3(19) . . . . ?
C1M C206 C1O C208 35.4(8) . . . . ?
O6 C208 C1O C206 -30.1(7) . . . . ?
C1S O2A C1P C1Q 5(3) . . . . ?
Li1 O2A C1P C1Q -157.4(18) . . . . ?
O2A C1P C1Q C1R -25(2) . . . . ?
C1P C1Q C1R C1S 35(2) . . . . ?
C1P O2A C1S C1R 15(3) . . . . ?
Li1 O2A C1S C1R 179.9(17) . . . . ?
C1Q C1R C1S O2A -29(2) . . . . ?
C1P O2A Li1 O4A 103(2) . . . . ?
C1S O2A Li1 O4A -62(2) . . . . ?
C1P O2A Li1 O3A -28(3) . . . . ?
C1S O2A Li1 O3A 167.2(15) . . . . ?
C1P O2A Li1 O6 -143(2) . . . . ?
C1S O2A Li1 O6 52.4(18) . . . . ?
C1H O4A Li1 O2A 158.2(11) . . . . ?
C1E O4A Li1 O2A -25.8(12) . . . . ?
C1H O4A Li1 O3A -60.2(13) . . . . ?
C1E O4A Li1 O3A 115.9(12) . . . . ?
C1H O4A Li1 O6 45.2(10) . . . . ?
C1E O4A Li1 O6 -138.8(9) . . . . ?
C1A O3A Li1 O2A -5(3) . . . . ?
C1D O3A Li1 O2A 148.9(16) . . . . ?
C1A O3A Li1 O4A -144.1(18) . . . . ?
C1D O3A Li1 O4A 10.1(19) . . . . ?
C1A O3A Li1 O6 109.2(18) . . . . ?
C1D O3A Li1 O6 -96.6(17) . . . . ?
