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

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

data_ph84ph
_database_code_depnum_ccdc_archive 'CCDC 2013320'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 B F15 N2 Se, C7 H8 '
_chemical_formula_sum            'C52 H44 B F15 N2 Se'
_chemical_formula_weight         1071.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0020(4)
_cell_length_b                   17.0336(4)
_cell_length_c                   19.9857(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.308(4)
_cell_angle_gamma                90
_cell_volume                     4758.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74451
_cell_measurement_theta_min      2.7850
_cell_measurement_theta_max      40.6030

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            313659
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         40.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29944
_reflns_number_gt                19789
_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.
;

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The hydrogen atom bound to the Se atom was located in the difference 
 electron density map and its position was fixed. The displacement parameters 
 were refined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+2.1497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29944
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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
Se1 Se 0.80632(2) 0.52950(2) 0.17984(2) 0.02534(4) Uani 1 1 d . . . . .
F10 F 0.50126(5) 0.42291(5) 0.44854(4) 0.01876(13) Uani 1 1 d . . . . .
F11 F 0.67520(5) 0.48902(4) 0.54571(4) 0.01716(13) Uani 1 1 d . . . . .
F9 F 0.51602(6) 0.27924(5) 0.50275(4) 0.02120(14) Uani 1 1 d . . . . .
F1 F 0.52252(5) 0.37911(5) 0.27414(4) 0.01951(14) Uani 1 1 d . . . . .
F5 F 0.45743(5) 0.61238(5) 0.37813(4) 0.02113(14) Uani 1 1 d . . . . .
F6 F 0.78548(5) 0.37956(5) 0.40098(5) 0.02143(15) Uani 1 1 d . . . . .
F15 F 0.61805(6) 0.66447(5) 0.34956(4) 0.02058(14) Uani 1 1 d . . . . .
F12 F 0.72954(6) 0.60801(5) 0.63447(4) 0.02393(16) Uani 1 1 d . . . . .
F4 F 0.27461(6) 0.59434(5) 0.30319(5) 0.02653(17) Uani 1 1 d . . . . .
F8 F 0.66553(7) 0.18447(5) 0.50844(4) 0.02372(15) Uani 1 1 d . . . . .
F7 F 0.79931(6) 0.23907(5) 0.45750(5) 0.02699(17) Uani 1 1 d . . . . .
F13 F 0.73421(7) 0.75681(5) 0.58558(5) 0.02874(18) Uani 1 1 d . . . . .
F14 F 0.67560(7) 0.78274(5) 0.44150(5) 0.02652(17) Uani 1 1 d . . . . .
F3 F 0.21020(6) 0.47247(6) 0.21002(6) 0.0349(2) Uani 1 1 d . . . . .
F2 F 0.33832(7) 0.36589(6) 0.19595(5) 0.0330(2) Uani 1 1 d . . . . .
N2 N 0.83396(6) 0.55215(6) 0.32931(5) 0.01338(15) Uani 1 1 d . . . . .
N1 N 0.69380(6) 0.50399(6) 0.26784(5) 0.01223(14) Uani 1 1 d . . . . .
C1 C 0.77747(8) 0.52784(7) 0.26408(6) 0.01365(16) Uani 1 1 d . . . . .
C41 C 0.67429(7) 0.55978(7) 0.51518(6) 0.01358(16) Uani 1 1 d . . . . .
C39 C 0.57504(8) 0.37878(6) 0.44727(6) 0.01406(16) Uani 1 1 d . . . . .
C40 C 0.64603(7) 0.56842(6) 0.44110(6) 0.01256(16) Uani 1 1 d . . . . .
C3 C 0.78362(7) 0.54536(7) 0.37482(6) 0.01339(16) Uani 1 1 d . . . . .
H3 H 0.807239 0.559685 0.424130 0.016 Uiso 1 1 calc R U . . .
C34 C 0.63954(7) 0.40984(6) 0.41833(6) 0.01299(16) Uani 1 1 d . . . . .
C28 C 0.50385(7) 0.49888(7) 0.32798(6) 0.01346(16) Uani 1 1 d . . . . .
C38 C 0.58220(8) 0.30485(7) 0.47724(6) 0.01552(17) Uani 1 1 d . . . . .
C4 C 0.62200(8) 0.47127(7) 0.20390(6) 0.01357(16) Uani 1 1 d . . . . .
C33 C 0.43439(8) 0.55084(7) 0.33295(6) 0.01534(17) Uani 1 1 d . . . . .
C16 C 0.93165(8) 0.57771(7) 0.34944(6) 0.01574(18) Uani 1 1 d . . . . .
C5 C 0.63518(8) 0.39437(7) 0.18377(6) 0.01642(18) Uani 1 1 d . . . . .
C29 C 0.46498(8) 0.43708(7) 0.28063(6) 0.01592(18) Uani 1 1 d . . . . .
C42 C 0.70351(8) 0.62161(7) 0.56367(6) 0.01684(19) Uani 1 1 d . . . . .
C45 C 0.64748(8) 0.64666(7) 0.42002(6) 0.01523(17) Uani 1 1 d . . . . .
C2 C 0.69498(7) 0.51501(6) 0.33842(6) 0.01185(15) Uani 1 1 d . . . . .
C9 C 0.54718(8) 0.52028(7) 0.16221(6) 0.01667(18) Uani 1 1 d . . . . .
C35 C 0.71506(8) 0.35925(7) 0.42469(6) 0.01546(17) Uani 1 1 d . . . . .
C17 C 0.95004(8) 0.65825(7) 0.35227(7) 0.01828(19) Uani 1 1 d . . . . .
C36 C 0.72506(9) 0.28476(7) 0.45455(6) 0.01786(19) Uani 1 1 d . . . . .
C13 C 0.53738(10) 0.60419(8) 0.18378(7) 0.0223(2) Uani 1 1 d . . . . .
H13 H 0.571611 0.608421 0.236904 0.027 Uiso 1 1 calc R U . . .
C32 C 0.33715(8) 0.54254(8) 0.29443(7) 0.0188(2) Uani 1 1 d . . . . .
C22 C 0.87104(9) 0.71908(7) 0.33636(7) 0.0202(2) Uani 1 1 d . . . . .
H22 H 0.808385 0.690727 0.319131 0.024 Uiso 1 1 calc R U . . .
C10 C 0.71710(9) 0.34088(7) 0.22722(7) 0.0192(2) Uani 1 1 d . . . . .
H10 H 0.762393 0.372301 0.267561 0.023 Uiso 1 1 calc R U . . .
C43 C 0.70590(9) 0.69672(7) 0.53957(7) 0.0189(2) Uani 1 1 d . . . . .
C8 C 0.48271(9) 0.48916(9) 0.09832(7) 0.0232(2) Uani 1 1 d . . . . .
H8 H 0.431592 0.520798 0.068430 0.028 Uiso 1 1 calc R U . . .
C37 C 0.65788(9) 0.25709(7) 0.48070(6) 0.01732(19) Uani 1 1 d . . . . .
C6 C 0.56680(10) 0.36601(8) 0.12015(7) 0.0225(2) Uani 1 1 d . . . . .
H6 H 0.571645 0.313567 0.105640 0.027 Uiso 1 1 calc R U . . .
C44 C 0.67641(9) 0.70970(7) 0.46623(7) 0.01803(19) Uani 1 1 d . . . . .
C21 C 1.00259(8) 0.51977(8) 0.36523(7) 0.0198(2) Uani 1 1 d . . . . .
C31 C 0.30408(9) 0.48103(9) 0.24747(7) 0.0226(2) Uani 1 1 d . . . . .
C30 C 0.36859(9) 0.42743(8) 0.24006(7) 0.0216(2) Uani 1 1 d . . . . .
C7 C 0.49215(10) 0.41286(9) 0.07787(7) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.447070 0.392521 0.034505 0.031 Uiso 1 1 calc R U . . .
C25 C 0.98074(9) 0.43278(8) 0.36443(8) 0.0225(2) Uani 1 1 d . . . . .
H25 H 0.909740 0.426759 0.348512 0.027 Uiso 1 1 calc R U . . .
C18 C 1.04564(9) 0.68105(9) 0.37086(8) 0.0246(2) Uani 1 1 d . . . . .
H18 H 1.061410 0.735271 0.373783 0.030 Uiso 1 1 calc R U . . .
C19 C 1.11774(9) 0.62525(10) 0.38510(9) 0.0286(3) Uani 1 1 d . . . . .
H19 H 1.182145 0.641672 0.396759 0.034 Uiso 1 1 calc R U . . .
C20 C 1.09657(9) 0.54591(9) 0.38245(9) 0.0270(3) Uani 1 1 d . . . . .
H20 H 1.146831 0.508605 0.392515 0.032 Uiso 1 1 calc R U . . .
C11 C 0.77268(11) 0.30861(9) 0.18198(8) 0.0273(3) Uani 1 1 d . . . . .
H11A H 0.731448 0.273023 0.145180 0.041 Uiso 1 1 calc R U . . .
H11B H 0.829189 0.279982 0.213127 0.041 Uiso 1 1 calc R U . . .
H11C H 0.792835 0.352247 0.158802 0.041 Uiso 1 1 calc R U . . .
C12 C 0.68095(11) 0.27215(8) 0.25955(8) 0.0255(2) Uani 1 1 d . . . . .
H12A H 0.648747 0.292324 0.290784 0.038 Uiso 1 1 calc R U . . .
H12B H 0.735167 0.239210 0.287709 0.038 Uiso 1 1 calc R U . . .
H12C H 0.635763 0.240846 0.220877 0.038 Uiso 1 1 calc R U . . .
C15 C 0.43340(11) 0.62767(10) 0.16696(8) 0.0303(3) Uani 1 1 d . . . . .
H15A H 0.399719 0.629464 0.114790 0.045 Uiso 1 1 calc R U . . .
H15B H 0.431075 0.679564 0.187435 0.045 Uiso 1 1 calc R U . . .
H15C H 0.402579 0.589076 0.187840 0.045 Uiso 1 1 calc R U . . .
C52 C 1.12705(13) 1.09518(10) 0.45805(10) 0.0334(3) Uani 1 1 d . . . . .
H52 H 1.138743 1.149897 0.457004 0.040 Uiso 1 1 calc R U . . .
C26 C 1.01381(11) 0.38797(10) 0.31136(9) 0.0318(3) Uani 1 1 d . . . . .
H26A H 0.983767 0.410681 0.263308 0.048 Uiso 1 1 calc R U . . .
H26B H 0.995318 0.332679 0.310356 0.048 Uiso 1 1 calc R U . . .
H26C H 1.083532 0.391831 0.326384 0.048 Uiso 1 1 calc R U . . .
B1 B 0.61891(8) 0.49762(7) 0.37963(6) 0.01240(17) Uani 1 1 d . . . . .
C24 C 0.87857(13) 0.76414(11) 0.40377(9) 0.0335(3) Uani 1 1 d . . . . .
H24A H 0.873848 0.727463 0.440119 0.050 Uiso 1 1 calc R U . . .
H24B H 0.826505 0.802547 0.392271 0.050 Uiso 1 1 calc R U . . .
H24C H 0.940203 0.791481 0.422422 0.050 Uiso 1 1 calc R U . . .
C47 C 1.04154(12) 1.06419(11) 0.41152(10) 0.0330(3) Uani 1 1 d . . . . .
C27 C 1.02517(12) 0.39713(10) 0.43970(9) 0.0324(3) Uani 1 1 d . . . . .
H27A H 1.095060 0.400155 0.455795 0.049 Uiso 1 1 calc R U . . .
H27B H 1.005605 0.342080 0.438357 0.049 Uiso 1 1 calc R U . . .
H27C H 1.003257 0.426349 0.473083 0.049 Uiso 1 1 calc R U . . .
C14 C 0.58430(13) 0.66170(10) 0.14801(12) 0.0383(4) Uani 1 1 d . . . . .
H14A H 0.652594 0.649501 0.162697 0.058 Uiso 1 1 calc R U . . .
H14B H 0.576531 0.715379 0.162684 0.058 Uiso 1 1 calc R U . . .
H14C H 0.553896 0.657134 0.095706 0.058 Uiso 1 1 calc R U . . .
C49 C 1.09489(14) 0.93649(11) 0.46199(12) 0.0406(4) Uani 1 1 d . . . . .
H49 H 1.083468 0.881738 0.463107 0.049 Uiso 1 1 calc R U . . .
C48 C 1.02632(13) 0.98387(12) 0.41397(11) 0.0395(4) Uani 1 1 d . . . . .
H48 H 0.968349 0.961372 0.382411 0.047 Uiso 1 1 calc R U . . .
C23 C 0.87182(16) 0.77525(12) 0.27711(11) 0.0418(4) Uani 1 1 d . . . . .
H23A H 0.931264 0.805767 0.293659 0.063 Uiso 1 1 calc R U . . .
H23B H 0.817006 0.810936 0.265303 0.063 Uiso 1 1 calc R U . . .
H23C H 0.867703 0.745134 0.234303 0.063 Uiso 1 1 calc R U . . .
C50 C 1.17968(14) 0.96781(11) 0.50826(12) 0.0398(4) Uani 1 1 d . . . . .
H50 H 1.226408 0.934966 0.541200 0.048 Uiso 1 1 calc R U . . .
C51 C 1.19592(13) 1.04749(12) 0.50620(11) 0.0390(4) Uani 1 1 d . . . . .
H51 H 1.254165 1.069650 0.537691 0.047 Uiso 1 1 calc R U . . .
C46 C 0.96735(18) 1.11614(16) 0.35967(15) 0.0575(6) Uani 1 1 d . . . . .
H46A H 0.914478 1.124226 0.376706 0.086 Uiso 1 1 calc R U . . .
H46B H 0.943058 1.091175 0.312260 0.086 Uiso 1 1 calc R U . . .
H46C H 0.996130 1.166899 0.356217 0.086 Uiso 1 1 calc R U . . .
H1 H 0.860881 0.555610 0.207320 0.013(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.8847(10) . ?
F10 C39 1.3458(13) . ?
F11 C41 1.3489(13) . ?
F9 C38 1.3430(13) . ?
F1 C29 1.3484(14) . ?
F5 C33 1.3441(14) . ?
F6 C35 1.3506(13) . ?
F15 C45 1.3484(13) . ?
F12 C42 1.3443(13) . ?
F4 C32 1.3449(14) . ?
F8 C37 1.3432(14) . ?
F7 C36 1.3424(14) . ?
F13 C43 1.3378(14) . ?
F14 C44 1.3372(14) . ?
F3 C31 1.3412(15) . ?
F2 C30 1.3383(16) . ?
N2 C1 1.3365(14) . ?
N2 C3 1.3820(13) . ?
N2 C16 1.4391(14) . ?
N1 C1 1.3472(13) . ?
N1 C2 1.4168(13) . ?
N1 C4 1.4503(14) . ?
C41 C42 1.3899(16) . ?
C41 C40 1.3918(15) . ?
C39 C38 1.3818(16) . ?
C39 C34 1.3990(15) . ?
C40 C45 1.4004(16) . ?
C40 B1 1.6631(16) . ?
C3 C2 1.3645(14) . ?
C34 C35 1.3921(15) . ?
C34 B1 1.6602(16) . ?
C28 C29 1.3939(16) . ?
C28 C33 1.3980(15) . ?
C28 B1 1.6584(16) . ?
C38 C37 1.3779(17) . ?
C4 C9 1.4040(16) . ?
C4 C5 1.4051(16) . ?
C33 C32 1.3872(16) . ?
C16 C17 1.3965(17) . ?
C16 C21 1.4006(17) . ?
C5 C6 1.3982(17) . ?
C5 C10 1.5228(18) . ?
C29 C30 1.3868(16) . ?
C42 C43 1.3721(18) . ?
C45 C44 1.3795(16) . ?
C2 B1 1.6587(15) . ?
C9 C8 1.3961(17) . ?
C9 C13 1.5154(18) . ?
C35 C36 1.3868(17) . ?
C17 C18 1.3994(17) . ?
C17 C22 1.5184(18) . ?
C36 C37 1.3762(17) . ?
C13 C15 1.525(2) . ?
C13 C14 1.527(2) . ?
C32 C31 1.373(2) . ?
C22 C24 1.519(2) . ?
C22 C23 1.526(2) . ?
C10 C12 1.5287(19) . ?
C10 C11 1.5371(18) . ?
C43 C44 1.3863(18) . ?
C8 C7 1.385(2) . ?
C6 C7 1.385(2) . ?
C21 C20 1.3971(17) . ?
C21 C25 1.516(2) . ?
C31 C30 1.377(2) . ?
C25 C26 1.528(2) . ?
C25 C27 1.532(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.385(2) . ?
C52 C47 1.386(3) . ?
C52 C51 1.389(3) . ?
C47 C48 1.391(3) . ?
C47 C46 1.503(3) . ?
C49 C50 1.379(3) . ?
C49 C48 1.383(3) . ?
C50 C51 1.382(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 C3 108.16(9) . . ?
C1 N2 C16 125.93(9) . . ?
C3 N2 C16 125.86(9) . . ?
C1 N1 C2 109.93(9) . . ?
C1 N1 C4 118.39(9) . . ?
C2 N1 C4 131.66(8) . . ?
N2 C1 N1 108.20(9) . . ?
N2 C1 Se1 126.63(8) . . ?
N1 C1 Se1 125.13(8) . . ?
F11 C41 C42 114.38(10) . . ?
F11 C41 C40 121.65(10) . . ?
C42 C41 C40 123.96(10) . . ?
F10 C39 C38 115.83(9) . . ?
F10 C39 C34 119.58(10) . . ?
C38 C39 C34 124.57(10) . . ?
C41 C40 C45 112.87(10) . . ?
C41 C40 B1 127.40(10) . . ?
C45 C40 B1 119.62(9) . . ?
C2 C3 N2 109.91(9) . . ?
C35 C34 C39 112.98(10) . . ?
C35 C34 B1 127.43(9) . . ?
C39 C34 B1 119.56(9) . . ?
C29 C28 C33 112.81(10) . . ?
C29 C28 B1 119.79(9) . . ?
C33 C28 B1 126.73(10) . . ?
F9 C38 C37 119.90(10) . . ?
F9 C38 C39 120.59(10) . . ?
C37 C38 C39 119.51(10) . . ?
C9 C4 C5 123.34(10) . . ?
C9 C4 N1 118.17(10) . . ?
C5 C4 N1 118.28(10) . . ?
F5 C33 C32 114.47(10) . . ?
F5 C33 C28 121.67(10) . . ?
C32 C33 C28 123.83(11) . . ?
C17 C16 C21 124.08(10) . . ?
C17 C16 N2 118.33(10) . . ?
C21 C16 N2 117.59(10) . . ?
C6 C5 C4 116.71(11) . . ?
C6 C5 C10 119.03(11) . . ?
C4 C5 C10 124.25(10) . . ?
F1 C29 C30 115.15(11) . . ?
F1 C29 C28 119.59(10) . . ?
C30 C29 C28 125.21(11) . . ?
F12 C42 C43 119.70(11) . . ?
F12 C42 C41 120.05(11) . . ?
C43 C42 C41 120.24(11) . . ?
F15 C45 C44 115.35(10) . . ?
F15 C45 C40 119.56(10) . . ?
C44 C45 C40 125.09(11) . . ?
C3 C2 N1 103.78(9) . . ?
C3 C2 B1 121.07(9) . . ?
N1 C2 B1 135.13(9) . . ?
C8 C9 C4 117.12(11) . . ?
C8 C9 C13 120.77(11) . . ?
C4 C9 C13 122.09(10) . . ?
F6 C35 C36 114.16(10) . . ?
F6 C35 C34 121.59(10) . . ?
C36 C35 C34 124.25(10) . . ?
C16 C17 C18 116.85(12) . . ?
C16 C17 C22 122.29(10) . . ?
C18 C17 C22 120.85(12) . . ?
F7 C36 C37 119.68(11) . . ?
F7 C36 C35 120.50(11) . . ?
C37 C36 C35 119.81(10) . . ?
C9 C13 C15 112.45(12) . . ?
C9 C13 C14 111.29(12) . . ?
C15 C13 C14 109.70(12) . . ?
F4 C32 C31 119.57(11) . . ?
F4 C32 C33 120.23(12) . . ?
C31 C32 C33 120.20(11) . . ?
C17 C22 C24 111.00(11) . . ?
C17 C22 C23 111.40(12) . . ?
C24 C22 C23 110.64(14) . . ?
C5 C10 C12 111.26(11) . . ?
C5 C10 C11 112.11(10) . . ?
C12 C10 C11 109.04(11) . . ?
F13 C43 C42 120.96(11) . . ?
F13 C43 C44 120.29(11) . . ?
C42 C43 C44 118.74(11) . . ?
C7 C8 C9 121.00(12) . . ?
F8 C37 C36 120.51(11) . . ?
F8 C37 C38 120.64(11) . . ?
C36 C37 C38 118.85(10) . . ?
C7 C6 C5 121.28(12) . . ?
F14 C44 C45 121.22(11) . . ?
F14 C44 C43 119.72(11) . . ?
C45 C44 C43 119.05(11) . . ?
C20 C21 C16 116.56(12) . . ?
C20 C21 C25 120.59(12) . . ?
C16 C21 C25 122.85(10) . . ?
F3 C31 C32 120.64(12) . . ?
F3 C31 C30 120.30(13) . . ?
C32 C31 C30 119.06(11) . . ?
F2 C30 C31 120.44(11) . . ?
F2 C30 C29 120.66(12) . . ?
C31 C30 C29 118.87(12) . . ?
C6 C7 C8 120.50(12) . . ?
C21 C25 C26 111.83(12) . . ?
C21 C25 C27 111.21(12) . . ?
C26 C25 C27 110.39(12) . . ?
C19 C18 C17 120.73(13) . . ?
C20 C19 C18 120.60(12) . . ?
C19 C20 C21 121.15(13) . . ?
C47 C52 C51 121.05(17) . . ?
C2 B1 C28 115.91(8) . . ?
C2 B1 C34 110.29(8) . . ?
C28 B1 C34 106.10(8) . . ?
C2 B1 C40 102.10(8) . . ?
C28 B1 C40 111.74(8) . . ?
C34 B1 C40 110.78(8) . . ?
C52 C47 C48 118.34(17) . . ?
C52 C47 C46 120.75(18) . . ?
C48 C47 C46 120.91(18) . . ?
C50 C49 C48 120.77(18) . . ?
C49 C48 C47 120.54(17) . . ?
C49 C50 C51 119.30(18) . . ?
C50 C51 C52 120.00(17) . . ?

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
C3 N2 C1 N1 -1.59(13) . . . . ?
C16 N2 C1 N1 175.91(10) . . . . ?
C3 N2 C1 Se1 176.33(8) . . . . ?
C16 N2 C1 Se1 -6.17(17) . . . . ?
C2 N1 C1 N2 1.44(13) . . . . ?
C4 N1 C1 N2 -177.08(9) . . . . ?
C2 N1 C1 Se1 -176.52(8) . . . . ?
C4 N1 C1 Se1 4.96(15) . . . . ?
F11 C41 C40 C45 178.28(9) . . . . ?
C42 C41 C40 C45 -1.68(15) . . . . ?
F11 C41 C40 B1 -5.66(16) . . . . ?
C42 C41 C40 B1 174.39(10) . . . . ?
C1 N2 C3 C2 1.17(13) . . . . ?
C16 N2 C3 C2 -176.33(10) . . . . ?
F10 C39 C34 C35 176.34(10) . . . . ?
C38 C39 C34 C35 -1.96(16) . . . . ?
F10 C39 C34 B1 -5.29(15) . . . . ?
C38 C39 C34 B1 176.42(10) . . . . ?
F10 C39 C38 F9 2.76(16) . . . . ?
C34 C39 C38 F9 -178.89(10) . . . . ?
F10 C39 C38 C37 -177.43(10) . . . . ?
C34 C39 C38 C37 0.92(18) . . . . ?
C1 N1 C4 C9 -99.15(12) . . . . ?
C2 N1 C4 C9 82.71(15) . . . . ?
C1 N1 C4 C5 75.73(13) . . . . ?
C2 N1 C4 C5 -102.41(13) . . . . ?
C29 C28 C33 F5 177.17(10) . . . . ?
B1 C28 C33 F5 6.66(17) . . . . ?
C29 C28 C33 C32 -0.65(16) . . . . ?
B1 C28 C33 C32 -171.16(11) . . . . ?
C1 N2 C16 C17 98.98(14) . . . . ?
C3 N2 C16 C17 -83.95(15) . . . . ?
C1 N2 C16 C21 -81.20(15) . . . . ?
C3 N2 C16 C21 95.87(14) . . . . ?
C9 C4 C5 C6 -2.65(17) . . . . ?
N1 C4 C5 C6 -177.25(10) . . . . ?
C9 C4 C5 C10 178.49(11) . . . . ?
N1 C4 C5 C10 3.89(16) . . . . ?
C33 C28 C29 F1 -175.20(10) . . . . ?
B1 C28 C29 F1 -3.96(15) . . . . ?
C33 C28 C29 C30 2.01(17) . . . . ?
B1 C28 C29 C30 173.25(11) . . . . ?
F11 C41 C42 F12 -0.06(15) . . . . ?
C40 C41 C42 F12 179.90(10) . . . . ?
F11 C41 C42 C43 179.98(10) . . . . ?
C40 C41 C42 C43 -0.07(17) . . . . ?
C41 C40 C45 F15 -177.28(9) . . . . ?
B1 C40 C45 F15 6.32(15) . . . . ?
C41 C40 C45 C44 2.06(16) . . . . ?
B1 C40 C45 C44 -174.34(10) . . . . ?
N2 C3 C2 N1 -0.29(12) . . . . ?
N2 C3 C2 B1 178.25(9) . . . . ?
C1 N1 C2 C3 -0.69(12) . . . . ?
C4 N1 C2 C3 177.56(11) . . . . ?
C1 N1 C2 B1 -178.92(11) . . . . ?
C4 N1 C2 B1 -0.7(2) . . . . ?
C5 C4 C9 C8 1.06(17) . . . . ?
N1 C4 C9 C8 175.66(10) . . . . ?
C5 C4 C9 C13 -177.26(11) . . . . ?
N1 C4 C9 C13 -2.66(16) . . . . ?
C39 C34 C35 F6 -178.82(10) . . . . ?
B1 C34 C35 F6 2.96(18) . . . . ?
C39 C34 C35 C36 1.74(17) . . . . ?
B1 C34 C35 C36 -176.48(11) . . . . ?
C21 C16 C17 C18 1.23(18) . . . . ?
N2 C16 C17 C18 -178.97(11) . . . . ?
C21 C16 C17 C22 -178.55(12) . . . . ?
N2 C16 C17 C22 1.25(17) . . . . ?
F6 C35 C36 F7 -0.65(17) . . . . ?
C34 C35 C36 F7 178.82(11) . . . . ?
F6 C35 C36 C37 -179.98(11) . . . . ?
C34 C35 C36 C37 -0.50(19) . . . . ?
C8 C9 C13 C15 39.73(16) . . . . ?
C4 C9 C13 C15 -142.01(12) . . . . ?
C8 C9 C13 C14 -83.81(16) . . . . ?
C4 C9 C13 C14 94.45(15) . . . . ?
F5 C33 C32 F4 0.84(16) . . . . ?
C28 C33 C32 F4 178.80(11) . . . . ?
F5 C33 C32 C31 -178.70(11) . . . . ?
C28 C33 C32 C31 -0.74(19) . . . . ?
C16 C17 C22 C24 111.63(14) . . . . ?
C18 C17 C22 C24 -68.15(16) . . . . ?
C16 C17 C22 C23 -124.60(15) . . . . ?
C18 C17 C22 C23 55.63(18) . . . . ?
C6 C5 C10 C12 -67.49(14) . . . . ?
C4 C5 C10 C12 111.35(13) . . . . ?
C6 C5 C10 C11 54.92(16) . . . . ?
C4 C5 C10 C11 -126.24(13) . . . . ?
F12 C42 C43 F13 0.30(17) . . . . ?
C41 C42 C43 F13 -179.74(11) . . . . ?
F12 C42 C43 C44 -178.36(11) . . . . ?
C41 C42 C43 C44 1.61(17) . . . . ?
C4 C9 C8 C7 0.73(19) . . . . ?
C13 C9 C8 C7 179.08(13) . . . . ?
F7 C36 C37 F8 -0.69(18) . . . . ?
C35 C36 C37 F8 178.64(11) . . . . ?
F7 C36 C37 C38 179.96(11) . . . . ?
C35 C36 C37 C38 -0.71(18) . . . . ?
F9 C38 C37 F8 0.98(17) . . . . ?
C39 C38 C37 F8 -178.83(10) . . . . ?
F9 C38 C37 C36 -179.68(11) . . . . ?
C39 C38 C37 C36 0.52(17) . . . . ?
C4 C5 C6 C7 2.53(18) . . . . ?
C10 C5 C6 C7 -178.54(12) . . . . ?
F15 C45 C44 F14 -0.68(17) . . . . ?
C40 C45 C44 F14 179.96(11) . . . . ?
F15 C45 C44 C43 178.69(10) . . . . ?
C40 C45 C44 C43 -0.67(18) . . . . ?
F13 C43 C44 F14 -0.55(18) . . . . ?
C42 C43 C44 F14 178.12(11) . . . . ?
F13 C43 C44 C45 -179.92(11) . . . . ?
C42 C43 C44 C45 -1.26(18) . . . . ?
C17 C16 C21 C20 -2.13(19) . . . . ?
N2 C16 C21 C20 178.06(12) . . . . ?
C17 C16 C21 C25 177.61(12) . . . . ?
N2 C16 C21 C25 -2.20(17) . . . . ?
F4 C32 C31 F3 0.41(19) . . . . ?
C33 C32 C31 F3 179.95(12) . . . . ?
F4 C32 C31 C30 -178.65(12) . . . . ?
C33 C32 C31 C30 0.89(19) . . . . ?
F3 C31 C30 F2 -0.6(2) . . . . ?
C32 C31 C30 F2 178.47(12) . . . . ?
F3 C31 C30 C29 -178.71(12) . . . . ?
C32 C31 C30 C29 0.4(2) . . . . ?
F1 C29 C30 F2 -2.73(18) . . . . ?
C28 C29 C30 F2 179.95(12) . . . . ?
F1 C29 C30 C31 175.38(11) . . . . ?
C28 C29 C30 C31 -1.9(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C9 C8 C7 C6 -0.8(2) . . . . ?
C20 C21 C25 C26 -58.95(17) . . . . ?
C16 C21 C25 C26 121.32(13) . . . . ?
C20 C21 C25 C27 64.96(17) . . . . ?
C16 C21 C25 C27 -114.77(14) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C22 C17 C18 C19 -179.73(13) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
C18 C19 C20 C21 0.2(2) . . . . ?
C16 C21 C20 C19 1.4(2) . . . . ?
C25 C21 C20 C19 -178.39(14) . . . . ?
C3 C2 B1 C28 154.21(10) . . . . ?
N1 C2 B1 C28 -27.80(17) . . . . ?
C3 C2 B1 C34 -85.24(12) . . . . ?
N1 C2 B1 C34 92.75(14) . . . . ?
C3 C2 B1 C40 32.53(13) . . . . ?
N1 C2 B1 C40 -149.48(11) . . . . ?
C29 C28 B1 C2 73.19(13) . . . . ?
C33 C28 B1 C2 -116.90(12) . . . . ?
C29 C28 B1 C34 -49.59(12) . . . . ?
C33 C28 B1 C34 120.33(11) . . . . ?
C29 C28 B1 C40 -170.42(9) . . . . ?
C33 C28 B1 C40 -0.51(15) . . . . ?
C35 C34 B1 C2 7.19(15) . . . . ?
C39 C34 B1 C2 -170.93(9) . . . . ?
C35 C34 B1 C28 133.45(11) . . . . ?
C39 C34 B1 C28 -44.66(12) . . . . ?
C35 C34 B1 C40 -105.10(12) . . . . ?
C39 C34 B1 C40 76.79(12) . . . . ?
C41 C40 B1 C2 -122.83(11) . . . . ?
C45 C40 B1 C2 53.00(12) . . . . ?
C41 C40 B1 C28 112.67(11) . . . . ?
C45 C40 B1 C28 -71.51(12) . . . . ?
C41 C40 B1 C34 -5.40(14) . . . . ?
C45 C40 B1 C34 170.42(9) . . . . ?
C51 C52 C47 C48 -0.2(3) . . . . ?
C51 C52 C47 C46 179.9(2) . . . . ?
C50 C49 C48 C47 -0.1(3) . . . . ?
C52 C47 C48 C49 0.3(3) . . . . ?
C46 C47 C48 C49 -179.9(2) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C47 C52 C51 C50 -0.1(3) . . . . ?

_refine_diff_density_max         3.071
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.092

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

data_ph42ph
_database_code_depnum_ccdc_archive 'CCDC 2013322'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H70 B2 F30 N4 Se2, C6 H5 Cl, C6 H14'
_chemical_formula_sum            'C102 H89 B2 Cl F30 N4 Se2'
_chemical_formula_weight         2155.76

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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.56245(6)
_cell_length_b                   26.01067(13)
_cell_length_c                   29.40849(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9609.45(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    192731
_cell_measurement_theta_min      2.2900
_cell_measurement_theta_max      76.4070

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             4376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    2.172
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            273369
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         77.130
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19811
_reflns_number_gt                19500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    1.000

_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.
;

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 One n-hexane molecule is disordered and was refined over two positions. 
 Several SADI and ISOR restrains were applied.
 One chlorobenzene molecule was refined with the restraints FLAT and ISOR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+10.6540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19811
_refine_ls_number_parameters     1344
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.074
_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
Se2 Se 0.18856(3) 0.59836(2) 0.30965(2) 0.01927(11) Uani 1 1 d . . . . .
Se1 Se 0.31196(3) 0.52827(2) 0.31584(2) 0.02257(11) Uani 1 1 d . . . . .
F20 F 0.1005(2) 0.81058(10) 0.36735(9) 0.0221(5) Uani 1 1 d . . . . .
F15 F 0.2119(2) 0.34631(10) 0.27548(10) 0.0281(6) Uani 1 1 d . . . . .
F25 F 0.4659(2) 0.72801(10) 0.41937(9) 0.0240(5) Uani 1 1 d . . . . .
F30 F 0.2898(2) 0.77982(10) 0.26104(8) 0.0241(5) Uani 1 1 d . . . . .
F17 F 0.2875(2) 0.85339(11) 0.52826(9) 0.0286(6) Uani 1 1 d . . . . .
F5 F 0.3972(2) 0.31740(11) 0.37681(11) 0.0308(6) Uani 1 1 d . . . . .
F24 F 0.6751(2) 0.73092(10) 0.42965(9) 0.0274(6) Uani 1 1 d . . . . .
F16 F 0.4054(2) 0.81672(11) 0.46275(9) 0.0269(6) Uani 1 1 d . . . . .
F21 F 0.4864(2) 0.88098(11) 0.33182(11) 0.0333(6) Uani 1 1 d . . . . .
F1 F 0.1072(2) 0.31506(12) 0.48026(10) 0.0332(6) Uani 1 1 d . . . . .
F19 F -0.0177(2) 0.84310(13) 0.43580(10) 0.0323(6) Uani 1 1 d . . . . .
F6 F -0.0013(2) 0.25541(11) 0.34513(10) 0.0303(6) Uani 1 1 d . . . . .
F18 F 0.0732(2) 0.86601(12) 0.51771(10) 0.0332(6) Uani 1 1 d . . . . .
F28 F 0.1904(3) 0.94839(11) 0.22984(10) 0.0360(7) Uani 1 1 d . . . . .
F26 F 0.2948(3) 0.90597(10) 0.37762(9) 0.0298(6) Uani 1 1 d . . . . .
F10 F 0.0500(2) 0.40239(11) 0.43894(10) 0.0314(6) Uani 1 1 d . . . . .
F11 F 0.1876(3) 0.22378(10) 0.39472(10) 0.0343(6) Uani 1 1 d . . . . .
F14 F 0.2767(3) 0.27320(13) 0.21994(10) 0.0367(7) Uani 1 1 d . . . . .
F12 F 0.2512(3) 0.15100(11) 0.33721(12) 0.0429(8) Uani 1 1 d . . . . .
F13 F 0.2973(3) 0.17459(12) 0.24913(11) 0.0409(7) Uani 1 1 d . . . . .
F29 F 0.2215(2) 0.84972(12) 0.20355(9) 0.0320(6) Uani 1 1 d . . . . .
F27 F 0.2280(3) 0.97550(10) 0.31891(10) 0.0358(7) Uani 1 1 d . . . . .
F7 F -0.2031(2) 0.25607(13) 0.36595(13) 0.0447(8) Uani 1 1 d . . . . .
F2 F 0.2354(3) 0.28533(14) 0.54449(11) 0.0452(8) Uani 1 1 d . . . . .
F9 F -0.1541(3) 0.39902(13) 0.46164(12) 0.0434(8) Uani 1 1 d . . . . .
F23 F 0.7926(2) 0.80740(13) 0.39158(12) 0.0397(7) Uani 1 1 d . . . . .
F22 F 0.6919(3) 0.88172(13) 0.34252(14) 0.0497(9) Uani 1 1 d . . . . .
F4 F 0.5249(3) 0.28757(15) 0.44285(15) 0.0519(10) Uani 1 1 d . . . . .
N3 N 0.2452(3) 0.69854(13) 0.34409(11) 0.0151(6) Uani 1 1 d . . . . .
F3 F 0.4460(3) 0.26978(16) 0.52805(14) 0.0561(11) Uani 1 1 d . . . . .
N1 N 0.2568(3) 0.43038(13) 0.35472(12) 0.0159(7) Uani 1 1 d . . . . .
N4 N 0.3792(3) 0.66411(13) 0.30841(12) 0.0161(6) Uani 1 1 d . . . . .
F8 F -0.2848(2) 0.32692(14) 0.42535(16) 0.0552(11) Uani 1 1 d . . . . .
N2 N 0.1207(3) 0.46332(13) 0.31989(13) 0.0194(7) Uani 1 1 d . . . . .
C73 C 0.2609(3) 0.80906(15) 0.41013(14) 0.0177(8) Uani 1 1 d . . . . .
C58 C 0.0664(4) 0.72184(17) 0.28181(15) 0.0221(9) Uani 1 1 d . . . . .
H58 H 0.144091 0.720584 0.274543 0.026 Uiso 1 1 calc R U . . .
C78 C 0.1502(3) 0.81793(16) 0.40720(14) 0.0185(8) Uani 1 1 d . . . . .
C74 C 0.3002(3) 0.82172(16) 0.45290(15) 0.0206(8) Uani 1 1 d . . . . .
C50 C 0.1245(4) 0.69415(16) 0.40924(15) 0.0211(9) Uani 1 1 d . . . . .
C3 C 0.0920(3) 0.41528(17) 0.33593(15) 0.0203(8) Uani 1 1 d . . . . .
H3 H 0.023667 0.400125 0.332435 0.024 Uiso 1 1 calc R U . . .
C48 C 0.4077(3) 0.71274(15) 0.32195(14) 0.0172(8) Uani 1 1 d . . . . .
H48 H 0.475216 0.728045 0.316603 0.021 Uiso 1 1 calc R U . . .
C40 C 0.2015(3) 0.29025(16) 0.33955(15) 0.0207(8) Uani 1 1 d . . . . .
C28 C 0.2441(4) 0.32104(17) 0.42398(16) 0.0227(9) Uani 1 1 d . . . . .
C21 C 0.0566(3) 0.49857(17) 0.24801(16) 0.0214(8) Uani 1 1 d . . . . .
C84 C 0.5179(3) 0.76710(16) 0.39869(14) 0.0196(8) Uani 1 1 d . . . . .
C29 C 0.2104(4) 0.31034(19) 0.46805(17) 0.0279(10) Uani 1 1 d . . . . .
C49 C 0.1374(3) 0.70088(15) 0.36239(14) 0.0152(7) Uani 1 1 d . . . . .
C85 C 0.2919(3) 0.83752(16) 0.32408(14) 0.0178(8) Uani 1 1 d . . . . .
C77 C 0.0869(4) 0.83581(19) 0.44176(16) 0.0243(9) Uani 1 1 d . . . . .
C61 C 0.4453(3) 0.62984(16) 0.28177(14) 0.0176(8) Uani 1 1 d . . . . .
C60 C 0.0259(4) 0.77628(18) 0.27113(16) 0.0258(9) Uani 1 1 d . . . . .
H60A H -0.050244 0.778469 0.278155 0.039 Uiso 1 1 calc R U . . .
H60B H 0.037095 0.783751 0.238817 0.039 Uiso 1 1 calc R U . . .
H60C H 0.064957 0.801329 0.289590 0.039 Uiso 1 1 calc R U . . .
C90 C 0.2737(3) 0.82744(15) 0.27822(14) 0.0176(8) Uani 1 1 d . . . . .
C76 C 0.1326(4) 0.84808(19) 0.48365(16) 0.0253(9) Uani 1 1 d . . . . .
C23 C -0.0436(5) 0.5702(2) 0.3964(2) 0.0352(11) Uani 1 1 d . . . . .
H23A H 0.018367 0.591115 0.388166 0.053 Uiso 1 1 calc R U . . .
H23B H -0.043827 0.564351 0.429337 0.053 Uiso 1 1 calc R U . . .
H23C H -0.108882 0.588284 0.387613 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3658(3) 0.42828(16) 0.37223(17) 0.0215(9) Uani 1 1 d . . . . .
C2 C 0.1760(3) 0.39294(16) 0.35745(15) 0.0192(8) Uani 1 1 d . . . . .
C88 C 0.2219(4) 0.91306(19) 0.26067(17) 0.0273(10) Uani 1 1 d . . . . .
C22 C -0.0381(4) 0.51901(19) 0.37189(17) 0.0256(9) Uani 1 1 d . . . . .
H22 H 0.025083 0.499796 0.383642 0.031 Uiso 1 1 calc R U . . .
C75 C 0.2404(4) 0.84092(18) 0.48838(14) 0.0225(9) Uani 1 1 d . . . . .
C70 C 0.5479(3) 0.60812(17) 0.35496(15) 0.0219(9) Uani 1 1 d . . . . .
H70 H 0.487147 0.627396 0.368781 0.026 Uiso 1 1 calc R U . . .
C87 C 0.2404(4) 0.92637(16) 0.30497(16) 0.0229(9) Uani 1 1 d . . . . .
C56 C 0.2538(4) 0.62810(19) 0.43917(17) 0.0293(10) Uani 1 1 d . . . . .
H56A H 0.194010 0.606292 0.448452 0.044 Uiso 1 1 calc R U . . .
H56B H 0.313453 0.623077 0.460182 0.044 Uiso 1 1 calc R U . . .
H56C H 0.276010 0.618807 0.408305 0.044 Uiso 1 1 calc R U . . .
C54 C 0.0529(3) 0.70957(16) 0.33193(15) 0.0203(8) Uani 1 1 d . . . . .
C33 C 0.3527(4) 0.31198(18) 0.41832(18) 0.0271(10) Uani 1 1 d . . . . .
C63 C 0.4968(4) 0.5965(2) 0.20981(16) 0.0278(10) Uani 1 1 d . . . . .
H63 H 0.488043 0.594155 0.177787 0.033 Uiso 1 1 calc R U . . .
C51 C 0.0210(4) 0.69588(18) 0.42590(16) 0.0259(9) Uani 1 1 d . . . . .
H51 H 0.008931 0.691865 0.457591 0.031 Uiso 1 1 calc R U . . .
C43 C 0.2668(4) 0.21162(19) 0.27886(19) 0.0307(10) Uani 1 1 d . . . . .
C83 C 0.6268(4) 0.76746(17) 0.40507(16) 0.0231(9) Uani 1 1 d . . . . .
C86 C 0.2738(4) 0.88897(17) 0.33476(15) 0.0212(8) Uani 1 1 d . . . . .
C62 C 0.4316(4) 0.62943(17) 0.23463(15) 0.0212(8) Uani 1 1 d . . . . .
C64 C 0.5742(4) 0.56711(18) 0.23107(18) 0.0273(10) Uani 1 1 d . . . . .
H64 H 0.617940 0.544877 0.213524 0.033 Uiso 1 1 calc R U . . .
C66 C 0.5253(3) 0.60173(16) 0.30461(15) 0.0201(8) Uani 1 1 d . . . . .
C45 C 0.2227(4) 0.29879(17) 0.29393(16) 0.0231(9) Uani 1 1 d . . . . .
C65 C 0.5883(3) 0.56996(17) 0.27799(17) 0.0233(9) Uani 1 1 d . . . . .
H65 H 0.642107 0.549764 0.292004 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3820(4) 0.43621(17) 0.41878(18) 0.0270(10) Uani 1 1 d . . . . .
C46 C 0.2789(3) 0.65556(16) 0.32289(13) 0.0166(8) Uani 1 1 d . . . . .
C19 C -0.0883(4) 0.56003(18) 0.24942(18) 0.0268(10) Uani 1 1 d . . . . .
H19 H -0.135479 0.582130 0.233457 0.032 Uiso 1 1 calc R U . . .
C79 C 0.4614(3) 0.80306(16) 0.37331(14) 0.0181(8) Uani 1 1 d . . . . .
C39 C -0.0090(4) 0.36435(18) 0.42020(17) 0.0258(9) Uani 1 1 d . . . . .
C34 C 0.0403(3) 0.32883(16) 0.39080(15) 0.0208(8) Uani 1 1 d . . . . .
C30 C 0.2747(5) 0.2939(2) 0.50258(19) 0.0335(11) Uani 1 1 d . . . . .
C18 C -0.0939(3) 0.55699(17) 0.29589(17) 0.0235(9) Uani 1 1 d . . . . .
H18 H -0.145413 0.577008 0.311589 0.028 Uiso 1 1 calc R U . . .
C47 C 0.3248(3) 0.73611(15) 0.34432(13) 0.0164(7) Uani 1 1 d . . . . .
C41 C 0.2123(4) 0.23856(18) 0.35173(17) 0.0272(10) Uani 1 1 d . . . . .
C35 C -0.0329(4) 0.29302(18) 0.37418(16) 0.0238(9) Uani 1 1 d . . . . .
C72 C 0.6485(4) 0.64064(19) 0.36069(18) 0.0299(10) Uani 1 1 d . . . . .
H72A H 0.710068 0.621528 0.349194 0.045 Uiso 1 1 calc R U . . .
H72B H 0.658993 0.648485 0.392975 0.045 Uiso 1 1 calc R U . . .
H72C H 0.640758 0.672759 0.343583 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4326(4) 0.40607(19) 0.2909(2) 0.0327(11) Uani 1 1 d . . . . .
H10 H 0.354719 0.408710 0.284184 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2212(3) 0.47203(16) 0.33266(14) 0.0182(8) Uani 1 1 d . . . . .
C55 C 0.2194(4) 0.68440(17) 0.44008(15) 0.0234(9) Uani 1 1 d . . . . .
H55 H 0.280154 0.705378 0.428317 0.028 Uiso 1 1 calc R U . . .
C20 C -0.0141(4) 0.53113(18) 0.22542(17) 0.0271(9) Uani 1 1 d . . . . .
H20 H -0.011571 0.533558 0.193210 0.033 Uiso 1 1 calc R U . . .
C59 C 0.0094(4) 0.68275(19) 0.25142(18) 0.0302(10) Uani 1 1 d . . . . .
H59A H -0.067182 0.683691 0.257637 0.045 Uiso 1 1 calc R U . . .
H59B H 0.036903 0.648218 0.257747 0.045 Uiso 1 1 calc R U . . .
H59C H 0.022139 0.691317 0.219428 0.045 Uiso 1 1 calc R U . . .
C53 C -0.0498(4) 0.71010(18) 0.35090(18) 0.0261(9) Uani 1 1 d . . . . .
H53 H -0.109650 0.715160 0.331684 0.031 Uiso 1 1 calc R U . . .
C80 C 0.5266(4) 0.84158(18) 0.35582(16) 0.0245(9) Uani 1 1 d . . . . .
C8 C 0.4870(5) 0.4357(2) 0.4341(2) 0.0383(13) Uani 1 1 d . . . . .
H8 H 0.501340 0.442041 0.465340 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0669(4) 0.4223(2) 0.1969(2) 0.0382(13) Uani 1 1 d . . . . .
H27A H 0.027822 0.401952 0.219464 0.057 Uiso 1 1 calc R U . . .
H27B H 0.114982 0.399854 0.179821 0.057 Uiso 1 1 calc R U . . .
H27C H 0.016368 0.438563 0.176004 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2446(4) 0.20007(17) 0.32311(18) 0.0298(10) Uani 1 1 d . . . . .
C67 C 0.3560(4) 0.66616(19) 0.21023(16) 0.0256(9) Uani 1 1 d . . . . .
H67 H 0.311644 0.683735 0.233817 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1318(4) 0.46396(19) 0.22126(16) 0.0264(9) Uani 1 1 d . . . . .
H25 H 0.180025 0.446507 0.243470 0.032 Uiso 1 1 calc R U . . .
C82 C 0.6873(4) 0.80637(19) 0.38576(17) 0.0277(9) Uani 1 1 d . . . . .
C16 C 0.0503(3) 0.49724(16) 0.29538(16) 0.0201(8) Uani 1 1 d . . . . .
C89 C 0.2384(4) 0.86318(19) 0.24715(15) 0.0244(9) Uani 1 1 d . . . . .
C32 C 0.4218(4) 0.2950(2) 0.4518(2) 0.0356(12) Uani 1 1 d . . . . .
C44 C 0.2558(4) 0.2613(2) 0.26386(16) 0.0269(10) Uani 1 1 d . . . . .
C5 C 0.4492(4) 0.41829(17) 0.3414(2) 0.0299(11) Uani 1 1 d . . . . .
C71 C 0.5591(4) 0.5572(2) 0.38018(18) 0.0322(11) Uani 1 1 d . . . . .
H71A H 0.491174 0.538691 0.379339 0.048 Uiso 1 1 calc R U . . .
H71B H 0.579150 0.563766 0.411852 0.048 Uiso 1 1 calc R U . . .
H71C H 0.614301 0.536274 0.365543 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4683(4) 0.3516(2) 0.2799(2) 0.0403(14) Uani 1 1 d . . . . .
H12A H 0.544608 0.348169 0.286167 0.060 Uiso 1 1 calc R U . . .
H12B H 0.454735 0.344312 0.247751 0.060 Uiso 1 1 calc R U . . .
H12C H 0.428588 0.327159 0.298803 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4223(4) 0.7073(2) 0.1860(2) 0.0372(11) Uani 1 1 d . . . . .
H69A H 0.471370 0.723245 0.207706 0.056 Uiso 1 1 calc R U . . .
H69B H 0.374946 0.733623 0.173349 0.056 Uiso 1 1 calc R U . . .
H69C H 0.463120 0.691357 0.161301 0.056 Uiso 1 1 calc R U . . .
C57 C 0.1997(5) 0.7006(2) 0.48940(15) 0.0342(11) Uani 1 1 d . . . . .
H57A H 0.173993 0.736126 0.490133 0.051 Uiso 1 1 calc R U . . .
H57B H 0.266316 0.698048 0.506616 0.051 Uiso 1 1 calc R U . . .
H57C H 0.146256 0.677878 0.503049 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2909(4) 0.44710(18) 0.45094(17) 0.0290(10) Uani 1 1 d . . . . .
H13 H 0.228784 0.426081 0.440570 0.035 Uiso 1 1 calc R U . . .
C36 C -0.1404(4) 0.2917(2) 0.38447(19) 0.0309(11) Uani 1 1 d . . . . .
C38 C -0.1149(4) 0.36412(19) 0.43239(19) 0.0319(11) Uani 1 1 d . . . . .
C17 C -0.0255(3) 0.52501(16) 0.32078(15) 0.0202(8) Uani 1 1 d . . . . .
C52 C -0.0650(4) 0.70336(19) 0.39712(19) 0.0308(11) Uani 1 1 d . . . . .
H52 H -0.135132 0.703869 0.409238 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3822(5) 0.2858(2) 0.4946(2) 0.0380(13) Uani 1 1 d . . . . .
C81 C 0.6357(4) 0.84348(19) 0.36173(18) 0.0289(10) Uani 1 1 d . . . . .
B1 B 0.1684(4) 0.33336(19) 0.37861(17) 0.0200(9) Uani 1 1 d . . . . .
C6 C 0.5529(4) 0.4182(2) 0.3590(3) 0.0406(14) Uani 1 1 d . . . . .
H6 H 0.611492 0.412503 0.339208 0.049 Uiso 1 1 calc R U . . .
C37 C -0.1815(4) 0.3270(2) 0.4144(2) 0.0356(12) Uani 1 1 d . . . . .
C14 C 0.2574(5) 0.5036(2) 0.44863(19) 0.0379(12) Uani 1 1 d . . . . .
H14A H 0.319023 0.525552 0.455045 0.057 Uiso 1 1 calc R U . . .
H14B H 0.201608 0.510179 0.471192 0.057 Uiso 1 1 calc R U . . .
H14C H 0.230098 0.511340 0.418163 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2008(5) 0.4941(2) 0.1882(2) 0.0395(12) Uani 1 1 d . . . . .
H26A H 0.155485 0.510612 0.165300 0.059 Uiso 1 1 calc R U . . .
H26B H 0.250653 0.470664 0.173061 0.059 Uiso 1 1 calc R U . . .
H26C H 0.240799 0.520442 0.204766 0.059 Uiso 1 1 calc R U . . .
C24 C -0.1376(4) 0.4871(2) 0.3820(2) 0.0365(12) Uani 1 1 d . . . . .
H24A H -0.147724 0.484723 0.414978 0.055 Uiso 1 1 calc R U . . .
H24B H -0.128965 0.452547 0.369293 0.055 Uiso 1 1 calc R U . . .
H24C H -0.199820 0.503664 0.368230 0.055 Uiso 1 1 calc R U . . .
B2 B 0.3318(4) 0.79592(18) 0.36390(15) 0.0173(9) Uani 1 1 d . . . . .
C68 C 0.2809(5) 0.6387(2) 0.1776(2) 0.0416(13) Uani 1 1 d . . . . .
H68A H 0.322515 0.620686 0.154376 0.062 Uiso 1 1 calc R U . . .
H68B H 0.234234 0.663967 0.162965 0.062 Uiso 1 1 calc R U . . .
H68C H 0.237644 0.613857 0.194506 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3137(6) 0.4322(2) 0.5000(2) 0.0458(14) Uani 1 1 d . . . . .
H15A H 0.343184 0.397328 0.500934 0.069 Uiso 1 1 calc R U . . .
H15B H 0.247562 0.433336 0.517622 0.069 Uiso 1 1 calc R U . . .
H15C H 0.365222 0.456351 0.513075 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4915(5) 0.4449(2) 0.2605(2) 0.0442(15) Uani 1 1 d . . . . .
H11A H 0.472010 0.479907 0.269513 0.066 Uiso 1 1 calc R U . . .
H11B H 0.471559 0.439211 0.228701 0.066 Uiso 1 1 calc R U . . .
H11C H 0.568479 0.440210 0.264005 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5707(4) 0.4263(2) 0.4046(3) 0.0487(17) Uani 1 1 d . . . . .
H7 H 0.641359 0.425328 0.416084 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6533(5) 0.5177(2) 0.5400(2) 0.191(2) Uani 1 1 d D U . . .
C101 C 0.5991(9) 0.4595(4) 0.5587(4) 0.100(3) Uani 1 1 d D U . . .
C102 C 0.5261(11) 0.4591(5) 0.5922(4) 0.121(4) Uani 1 1 d D U . . .
H102 H 0.505457 0.490403 0.606347 0.145 Uiso 1 1 calc R U . . .
C103 C 0.4804(11) 0.4121(5) 0.6063(4) 0.115(4) Uani 1 1 d D U . . .
H103 H 0.426887 0.410924 0.629086 0.138 Uiso 1 1 calc R U . . .
C104 C 0.5156(10) 0.3697(5) 0.5862(4) 0.104(3) Uani 1 1 d D U . . .
H104 H 0.488831 0.337441 0.596173 0.125 Uiso 1 1 calc R U . . .
C105 C 0.5861(11) 0.3704(5) 0.5529(5) 0.119(4) Uani 1 1 d D U . . .
H105 H 0.605041 0.339148 0.538293 0.143 Uiso 1 1 calc R U . . .
C106 C 0.6340(10) 0.4168(4) 0.5387(4) 0.109(4) Uani 1 1 d D U . . .
H106 H 0.688084 0.417502 0.516151 0.131 Uiso 1 1 calc R U . . .
C300 C 0.9307(17) 0.3380(8) 0.5654(8) 0.052(5) Uani 0.581(14) 1 d D U P A 1
H30A H 0.872946 0.339264 0.543001 0.078 Uiso 0.581(14) 1 calc R U P A 1
H30B H 0.901260 0.329899 0.595407 0.078 Uiso 0.581(14) 1 calc R U P A 1
H30C H 0.981926 0.311366 0.556610 0.078 Uiso 0.581(14) 1 calc R U P A 1
C304 C 0.9856(13) 0.5127(5) 0.5401(5) 0.060(4) Uani 0.581(14) 1 d D U P A 1
H30D H 1.031367 0.490131 0.521337 0.072 Uiso 0.581(14) 1 calc R U P A 1
H30E H 0.916486 0.516376 0.524304 0.072 Uiso 0.581(14) 1 calc R U P A 1
C305 C 1.0374(16) 0.5651(6) 0.5438(6) 0.079(5) Uani 0.581(14) 1 d D U P A 1
H30F H 1.061281 0.576205 0.513588 0.119 Uiso 0.581(14) 1 calc R U P A 1
H30G H 1.098751 0.563075 0.564285 0.119 Uiso 0.581(14) 1 calc R U P A 1
H30H H 0.985848 0.589882 0.555738 0.119 Uiso 0.581(14) 1 calc R U P A 1
C302 C 0.9181(13) 0.4355(6) 0.5833(5) 0.069(4) Uani 0.581(14) 1 d D U P A 1
H30I H 0.856239 0.437580 0.562481 0.083 Uiso 0.581(14) 1 calc R U P A 1
H30J H 0.890545 0.426385 0.613756 0.083 Uiso 0.581(14) 1 calc R U P A 1
C301 C 0.9892(14) 0.3924(5) 0.5672(5) 0.058(3) Uani 0.581(14) 1 d D U P A 1
H30K H 1.051172 0.389868 0.587875 0.069 Uiso 0.581(14) 1 calc R U P A 1
H30L H 1.016207 0.400855 0.536504 0.069 Uiso 0.581(14) 1 calc R U P A 1
C303 C 0.9669(15) 0.4869(6) 0.5861(6) 0.076(5) Uani 0.581(14) 1 d D U P A 1
H30M H 1.035938 0.483917 0.602084 0.092 Uiso 0.581(14) 1 calc R U P A 1
H30N H 0.920309 0.509340 0.604635 0.092 Uiso 0.581(14) 1 calc R U P A 1
C205 C 1.077(6) 0.5493(17) 0.568(2) 0.25(4) Uani 0.419(14) 1 d D U P A 2
H20A H 1.042643 0.574968 0.548267 0.370 Uiso 0.419(14) 1 calc R U P A 2
H20B H 1.060232 0.556932 0.599748 0.370 Uiso 0.419(14) 1 calc R U P A 2
H20C H 1.153967 0.550398 0.563353 0.370 Uiso 0.419(14) 1 calc R U P A 2
C204 C 1.037(3) 0.4977(11) 0.5562(10) 0.097(9) Uani 0.419(14) 1 d D U P A 2
H20D H 0.958408 0.496350 0.560540 0.116 Uiso 0.419(14) 1 calc R U P A 2
H20E H 1.052457 0.489793 0.524023 0.116 Uiso 0.419(14) 1 calc R U P A 2
C203 C 1.088(3) 0.4603(9) 0.5859(11) 0.116(11) Uani 0.419(14) 1 d D U P A 2
H20F H 1.069384 0.465951 0.618176 0.139 Uiso 0.419(14) 1 calc R U P A 2
H20G H 1.166834 0.461444 0.582594 0.139 Uiso 0.419(14) 1 calc R U P A 2
C201 C 0.933(2) 0.3958(9) 0.5744(8) 0.072(6) Uani 0.419(14) 1 d D U P A 2
H20H H 0.888880 0.419614 0.556167 0.087 Uiso 0.419(14) 1 calc R U P A 2
H20I H 0.913782 0.401455 0.606688 0.087 Uiso 0.419(14) 1 calc R U P A 2
C202 C 1.0448(19) 0.4118(10) 0.5689(9) 0.083(7) Uani 0.419(14) 1 d D U P A 2
H20J H 1.088586 0.384094 0.582437 0.099 Uiso 0.419(14) 1 calc R U P A 2
H20K H 1.059268 0.411171 0.535788 0.099 Uiso 0.419(14) 1 calc R U P A 2
C200 C 0.900(2) 0.3430(10) 0.5626(14) 0.054(8) Uani 0.419(14) 1 d D U P A 2
H20L H 0.925635 0.334368 0.532100 0.082 Uiso 0.419(14) 1 calc R U P A 2
H20M H 0.821758 0.340783 0.563085 0.082 Uiso 0.419(14) 1 calc R U P A 2
H20N H 0.929374 0.318729 0.584706 0.082 Uiso 0.419(14) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se2 C46 1.912(4) . ?
Se2 Se1 2.4000(6) . ?
Se1 C1 1.920(4) . ?
F20 C78 1.342(5) . ?
F15 C45 1.357(5) . ?
F25 C84 1.353(5) . ?
F30 C90 1.353(5) . ?
F17 C75 1.353(5) . ?
F5 C33 1.350(6) . ?
F24 C83 1.340(5) . ?
F16 C74 1.359(5) . ?
F21 C80 1.343(5) . ?
F1 C29 1.350(6) . ?
F19 C77 1.339(5) . ?
F6 C35 1.358(6) . ?
F18 C76 1.333(5) . ?
F28 C88 1.350(5) . ?
F26 C86 1.362(5) . ?
F10 C39 1.354(5) . ?
F11 C41 1.358(6) . ?
F14 C44 1.354(6) . ?
F12 C42 1.345(5) . ?
F13 C43 1.356(5) . ?
F29 C89 1.346(5) . ?
F27 C87 1.351(5) . ?
F7 C36 1.333(6) . ?
F2 C30 1.346(6) . ?
F9 C38 1.344(6) . ?
F23 C82 1.334(5) . ?
F22 C81 1.344(6) . ?
F4 C32 1.336(6) . ?
N3 C46 1.349(5) . ?
N3 C47 1.398(5) . ?
N3 C49 1.458(5) . ?
F3 C31 1.335(6) . ?
N1 C1 1.340(5) . ?
N1 C2 1.409(5) . ?
N1 C4 1.465(5) . ?
N4 C46 1.348(5) . ?
N4 C48 1.374(5) . ?
N4 C61 1.449(5) . ?
F8 C37 1.337(6) . ?
N2 C1 1.336(5) . ?
N2 C3 1.383(6) . ?
N2 C16 1.442(6) . ?
C73 C74 1.391(6) . ?
C73 C78 1.413(6) . ?
C73 B2 1.661(6) . ?
C58 C54 1.517(6) . ?
C58 C59 1.531(6) . ?
C58 C60 1.537(6) . ?
C78 C77 1.372(6) . ?
C74 C75 1.379(6) . ?
C50 C51 1.391(7) . ?
C50 C49 1.398(6) . ?
C50 C55 1.519(6) . ?
C3 C2 1.361(6) . ?
C48 C47 1.374(6) . ?
C40 C45 1.385(6) . ?
C40 C41 1.398(6) . ?
C40 B1 1.658(6) . ?
C28 C29 1.392(7) . ?
C28 C33 1.395(7) . ?
C28 B1 1.669(7) . ?
C21 C16 1.396(7) . ?
C21 C20 1.396(6) . ?
C21 C25 1.523(6) . ?
C84 C83 1.381(6) . ?
C84 C79 1.391(6) . ?
C29 C30 1.367(7) . ?
C49 C54 1.407(6) . ?
C85 C90 1.393(6) . ?
C85 C86 1.393(6) . ?
C85 B2 1.672(6) . ?
C77 C76 1.396(7) . ?
C61 C62 1.397(6) . ?
C61 C66 1.413(6) . ?
C90 C89 1.377(6) . ?
C76 C75 1.374(7) . ?
C23 C22 1.516(7) . ?
C4 C9 1.399(7) . ?
C4 C5 1.410(7) . ?
C2 B1 1.673(6) . ?
C88 C87 1.368(7) . ?
C88 C89 1.373(7) . ?
C22 C17 1.519(6) . ?
C22 C24 1.529(7) . ?
C70 C66 1.517(6) . ?
C70 C71 1.525(6) . ?
C70 C72 1.529(6) . ?
C87 C86 1.375(6) . ?
C56 C55 1.527(6) . ?
C54 C53 1.406(6) . ?
C33 C32 1.384(7) . ?
C63 C64 1.387(7) . ?
C63 C62 1.391(7) . ?
C51 C52 1.386(8) . ?
C43 C42 1.364(8) . ?
C43 C44 1.372(7) . ?
C83 C82 1.387(7) . ?
C62 C67 1.527(6) . ?
C64 C65 1.393(7) . ?
C66 C65 1.386(6) . ?
C45 C44 1.381(6) . ?
C9 C8 1.394(7) . ?
C9 C13 1.512(7) . ?
C19 C18 1.371(7) . ?
C19 C20 1.389(7) . ?
C79 C80 1.392(6) . ?
C79 B2 1.662(6) . ?
C39 C38 1.378(7) . ?
C39 C34 1.409(6) . ?
C34 C35 1.396(6) . ?
C34 B1 1.653(6) . ?
C30 C31 1.387(8) . ?
C18 C17 1.402(6) . ?
C47 B2 1.661(6) . ?
C41 C42 1.369(7) . ?
C35 C36 1.385(7) . ?
C10 C12 1.521(7) . ?
C10 C5 1.532(8) . ?
C10 C11 1.538(7) . ?
C55 C57 1.530(6) . ?
C53 C52 1.384(7) . ?
C80 C81 1.383(7) . ?
C8 C7 1.385(10) . ?
C27 C25 1.532(7) . ?
C67 C68 1.523(7) . ?
C67 C69 1.533(7) . ?
C25 C26 1.521(7) . ?
C82 C81 1.360(7) . ?
C16 C17 1.410(6) . ?
C32 C31 1.376(9) . ?
C5 C6 1.402(7) . ?
C13 C15 1.522(7) . ?
C13 C14 1.531(7) . ?
C36 C37 1.372(8) . ?
C38 C37 1.383(8) . ?
C6 C7 1.378(11) . ?
Cl1 C101 1.748(12) . ?
C101 C106 1.330(13) . ?
C101 C102 1.346(13) . ?
C102 C103 1.413(13) . ?
C103 C104 1.327(13) . ?
C104 C105 1.321(13) . ?
C105 C106 1.411(13) . ?
C300 C301 1.60(2) . ?
C304 C305 1.51(2) . ?
C304 C303 1.53(2) . ?
C302 C303 1.47(2) . ?
C302 C301 1.509(19) . ?
C205 C204 1.47(2) . ?
C204 C203 1.461(19) . ?
C203 C202 1.465(19) . ?
C201 C202 1.474(18) . ?
C201 C200 1.477(19) . ?

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
C46 Se2 Se1 101.08(12) . . ?
C1 Se1 Se2 102.39(12) . . ?
C46 N3 C47 110.9(3) . . ?
C46 N3 C49 119.8(3) . . ?
C47 N3 C49 129.3(3) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C4 120.8(3) . . ?
C2 N1 C4 128.9(3) . . ?
C46 N4 C48 107.7(3) . . ?
C46 N4 C61 127.3(3) . . ?
C48 N4 C61 125.0(3) . . ?
C1 N2 C3 107.7(4) . . ?
C1 N2 C16 128.0(4) . . ?
C3 N2 C16 124.3(3) . . ?
C74 C73 C78 111.5(4) . . ?
C74 C73 B2 126.8(4) . . ?
C78 C73 B2 120.8(4) . . ?
C54 C58 C59 112.0(4) . . ?
C54 C58 C60 110.8(4) . . ?
C59 C58 C60 109.7(4) . . ?
F20 C78 C77 115.2(4) . . ?
F20 C78 C73 119.2(4) . . ?
C77 C78 C73 125.5(4) . . ?
F16 C74 C75 113.8(4) . . ?
F16 C74 C73 121.0(4) . . ?
C75 C74 C73 125.2(4) . . ?
C51 C50 C49 116.8(4) . . ?
C51 C50 C55 121.9(4) . . ?
C49 C50 C55 121.2(4) . . ?
C2 C3 N2 110.0(4) . . ?
N4 C48 C47 110.4(4) . . ?
C45 C40 C41 112.6(4) . . ?
C45 C40 B1 127.6(4) . . ?
C41 C40 B1 119.8(4) . . ?
C29 C28 C33 112.0(4) . . ?
C29 C28 B1 127.6(4) . . ?
C33 C28 B1 119.6(4) . . ?
C16 C21 C20 117.0(4) . . ?
C16 C21 C25 122.4(4) . . ?
C20 C21 C25 120.5(4) . . ?
F25 C84 C83 115.0(4) . . ?
F25 C84 C79 120.1(4) . . ?
C83 C84 C79 125.0(4) . . ?
F1 C29 C30 113.5(5) . . ?
F1 C29 C28 121.4(4) . . ?
C30 C29 C28 125.1(5) . . ?
C50 C49 C54 124.1(4) . . ?
C50 C49 N3 117.8(4) . . ?
C54 C49 N3 118.2(3) . . ?
C90 C85 C86 111.9(4) . . ?
C90 C85 B2 127.3(4) . . ?
C86 C85 B2 120.8(4) . . ?
F19 C77 C78 121.3(4) . . ?
F19 C77 C76 119.1(4) . . ?
C78 C77 C76 119.5(4) . . ?
C62 C61 C66 123.8(4) . . ?
C62 C61 N4 118.1(4) . . ?
C66 C61 N4 118.0(4) . . ?
F30 C90 C89 114.7(4) . . ?
F30 C90 C85 120.6(4) . . ?
C89 C90 C85 124.6(4) . . ?
F18 C76 C75 121.5(4) . . ?
F18 C76 C77 120.9(4) . . ?
C75 C76 C77 117.6(4) . . ?
C9 C4 C5 123.3(4) . . ?
C9 C4 N1 118.3(4) . . ?
C5 C4 N1 118.4(4) . . ?
C3 C2 N1 103.7(4) . . ?
C3 C2 B1 121.6(4) . . ?
N1 C2 B1 134.7(4) . . ?
F28 C88 C87 121.1(4) . . ?
F28 C88 C89 119.5(4) . . ?
C87 C88 C89 119.3(4) . . ?
C23 C22 C17 112.7(4) . . ?
C23 C22 C24 110.3(4) . . ?
C17 C22 C24 109.5(4) . . ?
F17 C75 C76 119.1(4) . . ?
F17 C75 C74 120.3(4) . . ?
C76 C75 C74 120.6(4) . . ?
C66 C70 C71 113.4(4) . . ?
C66 C70 C72 108.8(4) . . ?
C71 C70 C72 110.5(4) . . ?
F27 C87 C88 120.6(4) . . ?
F27 C87 C86 120.7(4) . . ?
C88 C87 C86 118.7(4) . . ?
C53 C54 C49 116.2(4) . . ?
C53 C54 C58 119.1(4) . . ?
C49 C54 C58 124.6(4) . . ?
F5 C33 C32 114.5(4) . . ?
F5 C33 C28 119.7(4) . . ?
C32 C33 C28 125.6(5) . . ?
C64 C63 C62 121.0(4) . . ?
C52 C51 C50 121.2(4) . . ?
F13 C43 C42 121.1(5) . . ?
F13 C43 C44 119.3(5) . . ?
C42 C43 C44 119.6(4) . . ?
F24 C83 C84 121.2(4) . . ?
F24 C83 C82 119.3(4) . . ?
C84 C83 C82 119.5(4) . . ?
F26 C86 C87 114.8(4) . . ?
F26 C86 C85 119.3(4) . . ?
C87 C86 C85 125.8(4) . . ?
C63 C62 C61 116.9(4) . . ?
C63 C62 C67 120.3(4) . . ?
C61 C62 C67 122.6(4) . . ?
C63 C64 C65 120.4(4) . . ?
C65 C66 C61 116.5(4) . . ?
C65 C66 C70 120.6(4) . . ?
C61 C66 C70 122.7(4) . . ?
F15 C45 C44 114.7(4) . . ?
F15 C45 C40 120.9(4) . . ?
C44 C45 C40 124.4(4) . . ?
C66 C65 C64 121.2(4) . . ?
C8 C9 C4 116.9(5) . . ?
C8 C9 C13 121.0(5) . . ?
C4 C9 C13 122.0(4) . . ?
N4 C46 N3 107.6(3) . . ?
N4 C46 Se2 128.2(3) . . ?
N3 C46 Se2 123.6(3) . . ?
C18 C19 C20 120.7(4) . . ?
C84 C79 C80 112.5(4) . . ?
C84 C79 B2 120.9(4) . . ?
C80 C79 B2 126.5(4) . . ?
F10 C39 C38 115.2(4) . . ?
F10 C39 C34 119.3(4) . . ?
C38 C39 C34 125.5(5) . . ?
C35 C34 C39 111.3(4) . . ?
C35 C34 B1 127.7(4) . . ?
C39 C34 B1 120.9(4) . . ?
F2 C30 C29 121.0(5) . . ?
F2 C30 C31 119.1(5) . . ?
C29 C30 C31 119.8(5) . . ?
C19 C18 C17 121.5(4) . . ?
C48 C47 N3 103.4(3) . . ?
C48 C47 B2 122.7(4) . . ?
N3 C47 B2 134.0(4) . . ?
F11 C41 C42 115.7(4) . . ?
F11 C41 C40 119.3(4) . . ?
C42 C41 C40 125.1(5) . . ?
F6 C35 C36 113.9(4) . . ?
F6 C35 C34 120.6(4) . . ?
C36 C35 C34 125.6(5) . . ?
C12 C10 C5 111.0(5) . . ?
C12 C10 C11 110.2(4) . . ?
C5 C10 C11 111.2(5) . . ?
N2 C1 N1 108.3(4) . . ?
N2 C1 Se1 128.2(3) . . ?
N1 C1 Se1 122.9(3) . . ?
C50 C55 C56 111.8(4) . . ?
C50 C55 C57 113.2(4) . . ?
C56 C55 C57 109.0(4) . . ?
C19 C20 C21 120.9(5) . . ?
C52 C53 C54 121.1(4) . . ?
F21 C80 C81 114.3(4) . . ?
F21 C80 C79 121.5(4) . . ?
C81 C80 C79 124.2(4) . . ?
C7 C8 C9 121.2(6) . . ?
F12 C42 C43 119.4(4) . . ?
F12 C42 C41 121.5(5) . . ?
C43 C42 C41 119.1(5) . . ?
C68 C67 C62 112.9(4) . . ?
C68 C67 C69 111.8(5) . . ?
C62 C67 C69 108.5(4) . . ?
C26 C25 C21 112.3(4) . . ?
C26 C25 C27 111.6(5) . . ?
C21 C25 C27 109.2(4) . . ?
F23 C82 C81 121.6(4) . . ?
F23 C82 C83 120.4(4) . . ?
C81 C82 C83 118.0(4) . . ?
C21 C16 C17 123.7(4) . . ?
C21 C16 N2 118.6(4) . . ?
C17 C16 N2 117.6(4) . . ?
F29 C89 C88 119.9(4) . . ?
F29 C89 C90 120.5(4) . . ?
C88 C89 C90 119.6(4) . . ?
F4 C32 C31 120.3(5) . . ?
F4 C32 C33 121.0(5) . . ?
C31 C32 C33 118.7(5) . . ?
F14 C44 C43 120.2(4) . . ?
F14 C44 C45 120.5(4) . . ?
C43 C44 C45 119.3(5) . . ?
C6 C5 C4 116.9(5) . . ?
C6 C5 C10 119.0(5) . . ?
C4 C5 C10 124.1(4) . . ?
C9 C13 C15 113.7(5) . . ?
C9 C13 C14 111.1(4) . . ?
C15 C13 C14 109.8(5) . . ?
F7 C36 C37 120.3(5) . . ?
F7 C36 C35 120.3(5) . . ?
C37 C36 C35 119.4(5) . . ?
F9 C38 C39 121.2(5) . . ?
F9 C38 C37 119.6(4) . . ?
C39 C38 C37 119.2(5) . . ?
C18 C17 C16 116.2(4) . . ?
C18 C17 C22 120.9(4) . . ?
C16 C17 C22 122.8(4) . . ?
C53 C52 C51 120.6(4) . . ?
F3 C31 C32 120.8(5) . . ?
F3 C31 C30 120.5(6) . . ?
C32 C31 C30 118.7(5) . . ?
F22 C81 C82 119.6(4) . . ?
F22 C81 C80 119.6(5) . . ?
C82 C81 C80 120.8(4) . . ?
C34 B1 C40 110.3(3) . . ?
C34 B1 C28 111.6(4) . . ?
C40 B1 C28 106.3(3) . . ?
C34 B1 C2 101.7(3) . . ?
C40 B1 C2 110.8(3) . . ?
C28 B1 C2 116.3(3) . . ?
C7 C6 C5 120.7(6) . . ?
F8 C37 C36 121.2(5) . . ?
F8 C37 C38 119.7(5) . . ?
C36 C37 C38 119.0(5) . . ?
C73 B2 C47 116.6(3) . . ?
C73 B2 C79 111.5(3) . . ?
C47 B2 C79 102.4(3) . . ?
C73 B2 C85 106.2(3) . . ?
C47 B2 C85 110.3(3) . . ?
C79 B2 C85 109.8(3) . . ?
C6 C7 C8 120.9(5) . . ?
C106 C101 C102 122.8(10) . . ?
C106 C101 Cl1 117.1(9) . . ?
C102 C101 Cl1 120.1(9) . . ?
C101 C102 C103 119.8(10) . . ?
C104 C103 C102 117.0(10) . . ?
C105 C104 C103 122.8(11) . . ?
C104 C105 C106 121.2(11) . . ?
C101 C106 C105 116.3(10) . . ?
C305 C304 C303 113.5(13) . . ?
C303 C302 C301 116.5(15) . . ?
C302 C301 C300 113.4(16) . . ?
C302 C303 C304 114.4(14) . . ?
C203 C204 C205 108(4) . . ?
C204 C203 C202 102(3) . . ?
C202 C201 C200 120(3) . . ?
C203 C202 C201 124(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C74 C73 C78 F20 176.1(4) . . . . ?
B2 C73 C78 F20 6.7(6) . . . . ?
C74 C73 C78 C77 -1.1(6) . . . . ?
B2 C73 C78 C77 -170.6(4) . . . . ?
C78 C73 C74 F16 -179.1(4) . . . . ?
B2 C73 C74 F16 -10.4(6) . . . . ?
C78 C73 C74 C75 -0.5(6) . . . . ?
B2 C73 C74 C75 168.2(4) . . . . ?
C1 N2 C3 C2 -2.2(5) . . . . ?
C16 N2 C3 C2 179.9(4) . . . . ?
C46 N4 C48 C47 -1.4(5) . . . . ?
C61 N4 C48 C47 176.4(4) . . . . ?
C33 C28 C29 F1 -177.9(4) . . . . ?
B1 C28 C29 F1 -8.3(7) . . . . ?
C33 C28 C29 C30 1.2(7) . . . . ?
B1 C28 C29 C30 170.8(5) . . . . ?
C51 C50 C49 C54 0.6(6) . . . . ?
C55 C50 C49 C54 179.4(4) . . . . ?
C51 C50 C49 N3 -179.2(4) . . . . ?
C55 C50 C49 N3 -0.4(6) . . . . ?
C46 N3 C49 C50 101.8(4) . . . . ?
C47 N3 C49 C50 -79.1(5) . . . . ?
C46 N3 C49 C54 -78.0(5) . . . . ?
C47 N3 C49 C54 101.1(5) . . . . ?
F20 C78 C77 F19 2.6(6) . . . . ?
C73 C78 C77 F19 179.9(4) . . . . ?
F20 C78 C77 C76 -175.6(4) . . . . ?
C73 C78 C77 C76 1.8(7) . . . . ?
C46 N4 C61 C62 82.8(5) . . . . ?
C48 N4 C61 C62 -94.5(5) . . . . ?
C46 N4 C61 C66 -101.9(5) . . . . ?
C48 N4 C61 C66 80.8(5) . . . . ?
C86 C85 C90 F30 178.2(4) . . . . ?
B2 C85 C90 F30 -1.1(6) . . . . ?
C86 C85 C90 C89 -2.2(6) . . . . ?
B2 C85 C90 C89 178.5(4) . . . . ?
F19 C77 C76 F18 1.2(7) . . . . ?
C78 C77 C76 F18 179.3(4) . . . . ?
F19 C77 C76 C75 -179.0(4) . . . . ?
C78 C77 C76 C75 -0.8(7) . . . . ?
C1 N1 C4 C9 102.2(5) . . . . ?
C2 N1 C4 C9 -77.6(6) . . . . ?
C1 N1 C4 C5 -77.9(5) . . . . ?
C2 N1 C4 C5 102.3(5) . . . . ?
N2 C3 C2 N1 1.4(5) . . . . ?
N2 C3 C2 B1 -177.2(4) . . . . ?
C1 N1 C2 C3 -0.2(5) . . . . ?
C4 N1 C2 C3 179.7(4) . . . . ?
C1 N1 C2 B1 178.1(4) . . . . ?
C4 N1 C2 B1 -2.0(7) . . . . ?
F18 C76 C75 F17 -1.4(7) . . . . ?
C77 C76 C75 F17 178.7(4) . . . . ?
F18 C76 C75 C74 179.2(4) . . . . ?
C77 C76 C75 C74 -0.7(7) . . . . ?
F16 C74 C75 F17 0.7(6) . . . . ?
C73 C74 C75 F17 -178.0(4) . . . . ?
F16 C74 C75 C76 -179.9(4) . . . . ?
C73 C74 C75 C76 1.4(7) . . . . ?
F28 C88 C87 F27 -0.3(7) . . . . ?
C89 C88 C87 F27 177.9(4) . . . . ?
F28 C88 C87 C86 -179.1(4) . . . . ?
C89 C88 C87 C86 -0.8(7) . . . . ?
C50 C49 C54 C53 -1.5(6) . . . . ?
N3 C49 C54 C53 178.3(4) . . . . ?
C50 C49 C54 C58 174.0(4) . . . . ?
N3 C49 C54 C58 -6.2(6) . . . . ?
C59 C58 C54 C53 -62.6(6) . . . . ?
C60 C58 C54 C53 60.3(5) . . . . ?
C59 C58 C54 C49 122.0(5) . . . . ?
C60 C58 C54 C49 -115.1(5) . . . . ?
C29 C28 C33 F5 176.0(4) . . . . ?
B1 C28 C33 F5 5.5(6) . . . . ?
C29 C28 C33 C32 -0.8(7) . . . . ?
B1 C28 C33 C32 -171.3(5) . . . . ?
C49 C50 C51 C52 0.7(7) . . . . ?
C55 C50 C51 C52 -178.1(4) . . . . ?
F25 C84 C83 F24 0.7(6) . . . . ?
C79 C84 C83 F24 -179.2(4) . . . . ?
F25 C84 C83 C82 -179.1(4) . . . . ?
C79 C84 C83 C82 0.9(7) . . . . ?
F27 C87 C86 F26 -1.5(6) . . . . ?
C88 C87 C86 F26 177.3(4) . . . . ?
F27 C87 C86 C85 -178.4(4) . . . . ?
C88 C87 C86 C85 0.4(7) . . . . ?
C90 C85 C86 F26 -175.7(4) . . . . ?
B2 C85 C86 F26 3.7(6) . . . . ?
C90 C85 C86 C87 1.0(6) . . . . ?
B2 C85 C86 C87 -179.6(4) . . . . ?
C64 C63 C62 C61 -2.4(7) . . . . ?
C64 C63 C62 C67 172.7(4) . . . . ?
C66 C61 C62 C63 4.5(7) . . . . ?
N4 C61 C62 C63 179.5(4) . . . . ?
C66 C61 C62 C67 -170.5(4) . . . . ?
N4 C61 C62 C67 4.5(6) . . . . ?
C62 C63 C64 C65 0.0(7) . . . . ?
C62 C61 C66 C65 -4.0(6) . . . . ?
N4 C61 C66 C65 -179.0(4) . . . . ?
C62 C61 C66 C70 171.8(4) . . . . ?
N4 C61 C66 C70 -3.2(6) . . . . ?
C71 C70 C66 C65 -50.9(6) . . . . ?
C72 C70 C66 C65 72.6(5) . . . . ?
C71 C70 C66 C61 133.6(4) . . . . ?
C72 C70 C66 C61 -103.0(5) . . . . ?
C41 C40 C45 F15 177.2(4) . . . . ?
B1 C40 C45 F15 -3.7(7) . . . . ?
C41 C40 C45 C44 -3.0(7) . . . . ?
B1 C40 C45 C44 176.1(4) . . . . ?
C61 C66 C65 C64 1.4(6) . . . . ?
C70 C66 C65 C64 -174.5(4) . . . . ?
C63 C64 C65 C66 0.5(7) . . . . ?
C5 C4 C9 C8 2.3(7) . . . . ?
N1 C4 C9 C8 -177.8(4) . . . . ?
C5 C4 C9 C13 179.7(4) . . . . ?
N1 C4 C9 C13 -0.4(6) . . . . ?
C48 N4 C46 N3 1.4(4) . . . . ?
C61 N4 C46 N3 -176.4(4) . . . . ?
C48 N4 C46 Se2 172.9(3) . . . . ?
C61 N4 C46 Se2 -4.8(6) . . . . ?
C47 N3 C46 N4 -0.9(4) . . . . ?
C49 N3 C46 N4 178.4(3) . . . . ?
C47 N3 C46 Se2 -172.9(3) . . . . ?
C49 N3 C46 Se2 6.4(5) . . . . ?
F25 C84 C79 C80 177.8(4) . . . . ?
C83 C84 C79 C80 -2.2(6) . . . . ?
F25 C84 C79 B2 -5.7(6) . . . . ?
C83 C84 C79 B2 174.3(4) . . . . ?
F10 C39 C34 C35 -179.0(4) . . . . ?
C38 C39 C34 C35 1.3(7) . . . . ?
F10 C39 C34 B1 -0.6(7) . . . . ?
C38 C39 C34 B1 179.7(5) . . . . ?
F1 C29 C30 F2 -2.0(7) . . . . ?
C28 C29 C30 F2 178.8(5) . . . . ?
F1 C29 C30 C31 178.1(5) . . . . ?
C28 C29 C30 C31 -1.1(8) . . . . ?
C20 C19 C18 C17 0.2(7) . . . . ?
N4 C48 C47 N3 0.8(4) . . . . ?
N4 C48 C47 B2 -178.3(3) . . . . ?
C46 N3 C47 C48 0.0(4) . . . . ?
C49 N3 C47 C48 -179.2(4) . . . . ?
C46 N3 C47 B2 179.0(4) . . . . ?
C49 N3 C47 B2 -0.2(7) . . . . ?
C45 C40 C41 F11 -175.9(4) . . . . ?
B1 C40 C41 F11 5.0(6) . . . . ?
C45 C40 C41 C42 2.7(7) . . . . ?
B1 C40 C41 C42 -176.4(4) . . . . ?
C39 C34 C35 F6 179.9(4) . . . . ?
B1 C34 C35 F6 1.6(7) . . . . ?
C39 C34 C35 C36 0.3(7) . . . . ?
B1 C34 C35 C36 -178.1(4) . . . . ?
C3 N2 C1 N1 2.0(5) . . . . ?
C16 N2 C1 N1 179.8(4) . . . . ?
C3 N2 C1 Se1 172.9(3) . . . . ?
C16 N2 C1 Se1 -9.3(6) . . . . ?
C2 N1 C1 N2 -1.2(5) . . . . ?
C4 N1 C1 N2 179.0(4) . . . . ?
C2 N1 C1 Se1 -172.7(3) . . . . ?
C4 N1 C1 Se1 7.5(5) . . . . ?
C51 C50 C55 C56 97.7(5) . . . . ?
C49 C50 C55 C56 -81.1(5) . . . . ?
C51 C50 C55 C57 -25.9(6) . . . . ?
C49 C50 C55 C57 155.3(4) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C16 C21 C20 C19 -1.1(7) . . . . ?
C25 C21 C20 C19 175.3(4) . . . . ?
C49 C54 C53 C52 1.2(7) . . . . ?
C58 C54 C53 C52 -174.6(4) . . . . ?
C84 C79 C80 F21 -177.4(4) . . . . ?
B2 C79 C80 F21 6.3(7) . . . . ?
C84 C79 C80 C81 1.7(7) . . . . ?
B2 C79 C80 C81 -174.6(4) . . . . ?
C4 C9 C8 C7 -1.9(7) . . . . ?
C13 C9 C8 C7 -179.4(5) . . . . ?
F13 C43 C42 F12 -1.2(8) . . . . ?
C44 C43 C42 F12 177.3(5) . . . . ?
F13 C43 C42 C41 -178.9(5) . . . . ?
C44 C43 C42 C41 -0.4(8) . . . . ?
F11 C41 C42 F12 -0.2(7) . . . . ?
C40 C41 C42 F12 -178.8(5) . . . . ?
F11 C41 C42 C43 177.4(5) . . . . ?
C40 C41 C42 C43 -1.2(8) . . . . ?
C63 C62 C67 C68 55.5(6) . . . . ?
C61 C62 C67 C68 -129.7(5) . . . . ?
C63 C62 C67 C69 -68.9(6) . . . . ?
C61 C62 C67 C69 105.9(5) . . . . ?
C16 C21 C25 C26 -128.0(5) . . . . ?
C20 C21 C25 C26 55.9(6) . . . . ?
C16 C21 C25 C27 107.7(5) . . . . ?
C20 C21 C25 C27 -68.5(6) . . . . ?
F24 C83 C82 F23 0.1(7) . . . . ?
C84 C83 C82 F23 179.9(4) . . . . ?
F24 C83 C82 C81 -178.7(4) . . . . ?
C84 C83 C82 C81 1.1(7) . . . . ?
C20 C21 C16 C17 2.7(6) . . . . ?
C25 C21 C16 C17 -173.5(4) . . . . ?
C20 C21 C16 N2 178.8(4) . . . . ?
C25 C21 C16 N2 2.6(6) . . . . ?
C1 N2 C16 C21 84.0(6) . . . . ?
C3 N2 C16 C21 -98.5(5) . . . . ?
C1 N2 C16 C17 -99.7(5) . . . . ?
C3 N2 C16 C17 77.8(5) . . . . ?
F28 C88 C89 F29 -1.0(7) . . . . ?
C87 C88 C89 F29 -179.3(4) . . . . ?
F28 C88 C89 C90 178.0(4) . . . . ?
C87 C88 C89 C90 -0.3(7) . . . . ?
F30 C90 C89 F29 0.6(6) . . . . ?
C85 C90 C89 F29 -179.0(4) . . . . ?
F30 C90 C89 C88 -178.4(4) . . . . ?
C85 C90 C89 C88 2.0(7) . . . . ?
F5 C33 C32 F4 3.2(7) . . . . ?
C28 C33 C32 F4 -179.9(5) . . . . ?
F5 C33 C32 C31 -176.6(5) . . . . ?
C28 C33 C32 C31 0.3(8) . . . . ?
F13 C43 C44 F14 -0.8(7) . . . . ?
C42 C43 C44 F14 -179.4(5) . . . . ?
F13 C43 C44 C45 178.7(4) . . . . ?
C42 C43 C44 C45 0.1(8) . . . . ?
F15 C45 C44 F14 1.1(6) . . . . ?
C40 C45 C44 F14 -178.7(4) . . . . ?
F15 C45 C44 C43 -178.5(4) . . . . ?
C40 C45 C44 C43 1.7(7) . . . . ?
C9 C4 C5 C6 -2.1(7) . . . . ?
N1 C4 C5 C6 178.0(4) . . . . ?
C9 C4 C5 C10 175.9(4) . . . . ?
N1 C4 C5 C10 -4.0(6) . . . . ?
C12 C10 C5 C6 63.0(6) . . . . ?
C11 C10 C5 C6 -60.1(6) . . . . ?
C12 C10 C5 C4 -115.0(5) . . . . ?
C11 C10 C5 C4 121.9(5) . . . . ?
C8 C9 C13 C15 -27.5(7) . . . . ?
C4 C9 C13 C15 155.2(5) . . . . ?
C8 C9 C13 C14 97.0(6) . . . . ?
C4 C9 C13 C14 -80.4(6) . . . . ?
F6 C35 C36 F7 -0.7(6) . . . . ?
C34 C35 C36 F7 178.9(4) . . . . ?
F6 C35 C36 C37 178.4(4) . . . . ?
C34 C35 C36 C37 -1.9(8) . . . . ?
F10 C39 C38 F9 -1.3(7) . . . . ?
C34 C39 C38 F9 178.4(4) . . . . ?
F10 C39 C38 C37 179.1(4) . . . . ?
C34 C39 C38 C37 -1.2(8) . . . . ?
C19 C18 C17 C16 1.3(6) . . . . ?
C19 C18 C17 C22 -175.4(4) . . . . ?
C21 C16 C17 C18 -2.8(6) . . . . ?
N2 C16 C17 C18 -179.0(4) . . . . ?
C21 C16 C17 C22 173.8(4) . . . . ?
N2 C16 C17 C22 -2.3(6) . . . . ?
C23 C22 C17 C18 -51.0(6) . . . . ?
C24 C22 C17 C18 72.1(5) . . . . ?
C23 C22 C17 C16 132.5(5) . . . . ?
C24 C22 C17 C16 -104.4(5) . . . . ?
C54 C53 C52 C51 0.0(8) . . . . ?
C50 C51 C52 C53 -1.0(8) . . . . ?
F4 C32 C31 F3 0.7(9) . . . . ?
C33 C32 C31 F3 -179.5(5) . . . . ?
F4 C32 C31 C30 -179.9(5) . . . . ?
C33 C32 C31 C30 -0.1(9) . . . . ?
F2 C30 C31 F3 0.0(9) . . . . ?
C29 C30 C31 F3 179.9(5) . . . . ?
F2 C30 C31 C32 -179.4(5) . . . . ?
C29 C30 C31 C32 0.5(9) . . . . ?
F23 C82 C81 F22 1.3(8) . . . . ?
C83 C82 C81 F22 -179.9(5) . . . . ?
F23 C82 C81 C80 179.6(5) . . . . ?
C83 C82 C81 C80 -1.6(8) . . . . ?
F21 C80 C81 F22 -2.4(7) . . . . ?
C79 C80 C81 F22 178.4(5) . . . . ?
F21 C80 C81 C82 179.3(4) . . . . ?
C79 C80 C81 C82 0.2(8) . . . . ?
C35 C34 B1 C40 3.7(6) . . . . ?
C39 C34 B1 C40 -174.5(4) . . . . ?
C35 C34 B1 C28 -114.2(5) . . . . ?
C39 C34 B1 C28 67.6(5) . . . . ?
C35 C34 B1 C2 121.2(5) . . . . ?
C39 C34 B1 C2 -56.9(5) . . . . ?
C45 C40 B1 C34 105.3(5) . . . . ?
C41 C40 B1 C34 -75.7(5) . . . . ?
C45 C40 B1 C28 -133.6(5) . . . . ?
C41 C40 B1 C28 45.4(5) . . . . ?
C45 C40 B1 C2 -6.4(6) . . . . ?
C41 C40 B1 C2 172.6(4) . . . . ?
C29 C28 B1 C34 -2.8(6) . . . . ?
C33 C28 B1 C34 166.1(4) . . . . ?
C29 C28 B1 C40 -123.1(5) . . . . ?
C33 C28 B1 C40 45.8(5) . . . . ?
C29 C28 B1 C2 113.1(5) . . . . ?
C33 C28 B1 C2 -78.0(5) . . . . ?
C3 C2 B1 C34 -28.9(5) . . . . ?
N1 C2 B1 C34 153.0(4) . . . . ?
C3 C2 B1 C40 88.2(5) . . . . ?
N1 C2 B1 C40 -89.8(5) . . . . ?
C3 C2 B1 C28 -150.3(4) . . . . ?
N1 C2 B1 C28 31.6(7) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C10 C5 C6 C7 -176.5(5) . . . . ?
F7 C36 C37 F8 -0.5(8) . . . . ?
C35 C36 C37 F8 -179.7(5) . . . . ?
F7 C36 C37 C38 -178.8(5) . . . . ?
C35 C36 C37 C38 2.0(7) . . . . ?
F9 C38 C37 F8 1.5(7) . . . . ?
C39 C38 C37 F8 -178.9(5) . . . . ?
F9 C38 C37 C36 179.9(5) . . . . ?
C39 C38 C37 C36 -0.6(8) . . . . ?
C74 C73 B2 C47 113.6(5) . . . . ?
C78 C73 B2 C47 -78.7(5) . . . . ?
C74 C73 B2 C79 -3.5(6) . . . . ?
C78 C73 B2 C79 164.2(4) . . . . ?
C74 C73 B2 C85 -123.1(4) . . . . ?
C78 C73 B2 C85 44.6(5) . . . . ?
C48 C47 B2 C73 -149.4(4) . . . . ?
N3 C47 B2 C73 31.8(6) . . . . ?
C48 C47 B2 C79 -27.4(5) . . . . ?
N3 C47 B2 C79 153.8(4) . . . . ?
C48 C47 B2 C85 89.4(4) . . . . ?
N3 C47 B2 C85 -89.4(5) . . . . ?
C84 C79 B2 C73 74.3(5) . . . . ?
C80 C79 B2 C73 -109.7(5) . . . . ?
C84 C79 B2 C47 -51.1(5) . . . . ?
C80 C79 B2 C47 124.9(4) . . . . ?
C84 C79 B2 C85 -168.3(4) . . . . ?
C80 C79 B2 C85 7.7(6) . . . . ?
C90 C85 B2 C73 -138.7(4) . . . . ?
C86 C85 B2 C73 42.0(5) . . . . ?
C90 C85 B2 C47 -11.5(6) . . . . ?
C86 C85 B2 C47 169.2(4) . . . . ?
C90 C85 B2 C79 100.6(5) . . . . ?
C86 C85 B2 C79 -78.6(5) . . . . ?
C5 C6 C7 C8 -1.4(9) . . . . ?
C9 C8 C7 C6 1.5(9) . . . . ?
C106 C101 C102 C103 -2.5(19) . . . . ?
Cl1 C101 C102 C103 178.2(11) . . . . ?
C101 C102 C103 C104 2(2) . . . . ?
C102 C103 C104 C105 -3(2) . . . . ?
C103 C104 C105 C106 4(2) . . . . ?
C102 C101 C106 C105 3.2(18) . . . . ?
Cl1 C101 C106 C105 -177.4(10) . . . . ?
C104 C105 C106 C101 -4(2) . . . . ?
C303 C302 C301 C300 179.7(15) . . . . ?
C301 C302 C303 C304 73.9(19) . . . . ?
C305 C304 C303 C302 -179.1(15) . . . . ?
C205 C204 C203 C202 -177(4) . . . . ?
C204 C203 C202 C201 -69(4) . . . . ?
C200 C201 C202 C203 -170(3) . . . . ?

_refine_diff_density_max         1.855
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.094

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

data_ph31ph
_database_code_depnum_ccdc_archive 'CCDC 2013321'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_ph31ph              
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: Probably because of the Twinning
;
_vrf_PLAT910_ph31ph              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Covered by the beam stop profile
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H70 B2 F30 N4 S2, 2(C6H14), C4 H8 O'
_chemical_formula_sum            'C106 H106 B2 F30 N4 O S2'
_chemical_formula_weight         2107.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   17.0630(8)
_cell_length_b                   17.1310(10)
_cell_length_c                   19.4910(10)
_cell_angle_alpha                91.180(4)
_cell_angle_beta                 90.880(4)
_cell_angle_gamma                119.760(6)
_cell_volume                     4942.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35605
_cell_measurement_theta_min      2.4920
_cell_measurement_theta_max      29.3310

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.481
_exptl_crystal_size_min          0.337
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_T_min  0.94743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            23581
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23581
_reflns_number_gt                18436
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_refine_special_details          
;All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as rigid bodies and allowed to 
 rotate around the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The crystal was a two component twin. Therefore it was refined as such 
 with a BASF of 0.4354.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+20.5248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23581
_refine_ls_number_parameters     1327
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2285
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
S1 S 0.57275(10) 0.25545(10) 0.28967(7) 0.0166(3) Uani 1 1 d . . . . .
S2 S 0.67193(10) 0.25415(10) 0.22308(8) 0.0192(3) Uani 1 1 d . . . . .
F26 F 0.4934(2) 0.3574(2) 0.01528(17) 0.0252(8) Uani 1 1 d . . . . .
F15 F 0.8576(2) 0.3499(2) 0.49314(17) 0.0222(8) Uani 1 1 d . . . . .
F30 F 0.5942(2) 0.2618(2) -0.17901(18) 0.0247(8) Uani 1 1 d . . . . .
F20 F 0.5744(3) 0.4836(2) -0.0856(2) 0.0284(9) Uani 1 1 d . . . . .
F5 F 0.6611(2) 0.5011(2) 0.52560(18) 0.0207(7) Uani 1 1 d . . . . .
F29 F 0.4284(3) 0.1744(2) -0.22656(18) 0.0280(8) Uani 1 1 d . . . . .
F14 F 0.9343(2) 0.2562(2) 0.53477(18) 0.0232(8) Uani 1 1 d . . . . .
F27 F 0.3259(3) 0.2651(2) -0.0352(2) 0.0313(9) Uani 1 1 d . . . . .
F1 F 0.9164(2) 0.4792(2) 0.59719(18) 0.0223(8) Uani 1 1 d . . . . .
F21 F 0.7394(3) 0.4529(3) -0.16650(19) 0.0316(9) Uani 1 1 d . . . . .
F11 F 0.6785(2) 0.2636(2) 0.69169(18) 0.0228(8) Uani 1 1 d . . . . .
F19 F 0.6596(3) 0.6577(2) -0.0981(2) 0.0330(9) Uani 1 1 d . . . . .
F6 F 0.5097(2) 0.2320(2) 0.53312(19) 0.0281(9) Uani 1 1 d . . . . .
F28 F 0.2913(3) 0.1742(2) -0.1576(2) 0.0318(9) Uani 1 1 d . . . . .
F12 F 0.7561(2) 0.1726(2) 0.73018(19) 0.0268(8) Uani 1 1 d . . . . .
F13 F 0.8871(3) 0.1684(3) 0.6552(2) 0.0318(9) Uani 1 1 d . . . . .
F2 F 1.0130(2) 0.6545(2) 0.6043(2) 0.0269(8) Uani 1 1 d . . . . .
F16 F 0.8404(2) 0.5014(2) 0.0063(2) 0.0280(8) Uani 1 1 d . . . . .
F10 F 0.7233(3) 0.4602(3) 0.68543(18) 0.0310(9) Uani 1 1 d . . . . .
F25 F 0.7312(3) 0.2410(3) -0.0091(2) 0.0362(10) Uani 1 1 d . . . . .
F23 F 0.9068(2) 0.3091(3) -0.2036(2) 0.0381(10) Uani 1 1 d . . . . .
F8 F 0.4148(3) 0.3236(3) 0.7258(2) 0.0332(10) Uani 1 1 d . . . . .
F4 F 0.7635(3) 0.6796(2) 0.5309(2) 0.0363(10) Uani 1 1 d . . . . .
F22 F 0.8574(3) 0.4299(3) -0.2396(2) 0.0377(10) Uani 1 1 d . . . . .
F7 F 0.3793(2) 0.2168(3) 0.6121(2) 0.0329(9) Uani 1 1 d . . . . .
F9 F 0.5887(3) 0.4477(3) 0.7604(2) 0.0416(11) Uani 1 1 d . . . . .
F24 F 0.8412(3) 0.2149(3) -0.0866(2) 0.0440(11) Uani 1 1 d . . . . .
F3 F 0.9396(3) 0.7589(2) 0.5693(2) 0.0371(10) Uani 1 1 d . . . . .
F17 F 0.9212(2) 0.6786(3) 0.0027(2) 0.0379(10) Uani 1 1 d . . . . .
N4 N 0.5689(3) 0.1988(3) 0.1047(2) 0.0161(10) Uani 1 1 d . . . . .
F18 F 0.8336(3) 0.7613(3) -0.0517(2) 0.0442(11) Uani 1 1 d . . . . .
N1 N 0.6528(3) 0.3360(3) 0.4153(2) 0.0122(9) Uani 1 1 d . . . . .
N2 N 0.6237(3) 0.1975(3) 0.4029(2) 0.0149(10) Uani 1 1 d . . . . .
N3 N 0.6762(3) 0.3383(3) 0.1020(2) 0.0160(10) Uani 1 1 d . . . . .
C86 C 0.4796(4) 0.3109(4) -0.0451(3) 0.0214(13) Uani 1 1 d . . . . .
C87 C 0.3936(4) 0.2661(4) -0.0703(3) 0.0218(13) Uani 1 1 d . . . . .
C61 C 0.5060(4) 0.1076(4) 0.1277(3) 0.0202(13) Uani 1 1 d . . . . .
C35 C 0.5346(4) 0.2885(4) 0.5883(3) 0.0204(13) Uani 1 1 d . . . . .
C40 C 0.7632(4) 0.3127(3) 0.5886(3) 0.0157(12) Uani 1 1 d . . . . .
C46 C 0.6348(4) 0.2647(4) 0.1425(3) 0.0171(12) Uani 1 1 d . . . . .
C90 C 0.5324(4) 0.2672(4) -0.1392(3) 0.0211(13) Uani 1 1 d . . . . .
C65 C 0.4809(5) -0.0384(4) 0.1490(3) 0.0261(15) Uani 1 1 d . . . . .
H65 H 0.501368 -0.080597 0.152747 0.031 Uiso 1 1 calc R U . . .
C66 C 0.5400(5) 0.0464(4) 0.1278(3) 0.0229(14) Uani 1 1 d . . . . .
C89 C 0.4451(4) 0.2201(4) -0.1658(3) 0.0206(13) Uani 1 1 d . . . . .
C34 C 0.6244(4) 0.3502(4) 0.6031(3) 0.0188(12) Uani 1 1 d . . . . .
C64 C 0.3936(5) -0.0647(4) 0.1651(3) 0.0255(14) Uani 1 1 d . . . . .
H64 H 0.353968 -0.124801 0.177877 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7421(4) 0.2669(4) 0.6490(3) 0.0170(12) Uani 1 1 d . . . . .
C2 C 0.6764(4) 0.3148(3) 0.4786(3) 0.0114(11) Uani 1 1 d . U . . .
C62 C 0.4201(4) 0.0854(4) 0.1418(3) 0.0175(12) Uani 1 1 d . . . . .
C16 C 0.5921(4) 0.1066(4) 0.3766(3) 0.0127(11) Uani 1 1 d . . . . .
C73 C 0.7020(4) 0.4814(4) -0.0355(3) 0.0206(13) Uani 1 1 d . . . . .
C22 C 0.4315(4) 0.0733(4) 0.4043(3) 0.0167(12) Uani 1 1 d . . . . .
H22 H 0.463405 0.140221 0.410705 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6746(4) 0.5803(4) 0.3580(3) 0.0240(14) Uani 1 1 d . . . . .
H7 H 0.679859 0.635865 0.345288 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6572(4) 0.2267(4) 0.4669(3) 0.0118(11) Uani 1 1 d . U . . .
H3 H 0.666439 0.191714 0.499891 0.014 Uiso 1 1 calc R U . . .
C4 C 0.6602(4) 0.4214(4) 0.3958(3) 0.0140(11) Uani 1 1 d . U . . .
C81 C 0.8248(4) 0.3840(4) -0.1816(3) 0.0267(14) Uani 1 1 d . . . . .
C47 C 0.6351(4) 0.3166(4) 0.0365(3) 0.0216(13) Uani 1 1 d . . . . .
C17 C 0.4985(4) 0.0473(4) 0.3763(3) 0.0164(12) Uani 1 1 d . . . . .
C63 C 0.3632(4) -0.0030(4) 0.1627(4) 0.0261(14) Uani 1 1 d . . . . .
H63 H 0.303231 -0.020757 0.175281 0.031 Uiso 1 1 calc R U . . .
C58 C 0.6369(4) 0.4806(4) 0.1326(3) 0.0194(12) Uani 1 1 d . . . . .
H58 H 0.612896 0.446728 0.087810 0.023 Uiso 1 1 calc R U . . .
C85 C 0.5546(4) 0.3146(4) -0.0771(3) 0.0174(12) Uani 1 1 d . . . . .
C45 C 0.8293(4) 0.3074(4) 0.5524(3) 0.0138(11) Uani 1 1 d . . . . .
C33 C 0.7513(4) 0.5368(4) 0.5407(3) 0.0186(12) Uani 1 1 d . . . . .
C1 C 0.6208(3) 0.2647(4) 0.3705(3) 0.0123(11) Uani 1 1 d . . . . .
C88 C 0.3747(4) 0.2189(4) -0.1317(3) 0.0235(14) Uani 1 1 d . . . . .
C13 C 0.8318(4) 0.4841(4) 0.3890(3) 0.0199(13) Uani 1 1 d . . . . .
H13 H 0.828231 0.454907 0.433572 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7460(4) 0.4917(4) 0.3817(3) 0.0156(12) Uani 1 1 d . . . . .
C39 C 0.6385(4) 0.4017(4) 0.6633(3) 0.0209(13) Uani 1 1 d . . . . .
C5 C 0.5817(4) 0.4270(4) 0.3907(3) 0.0174(12) Uani 1 1 d . . . . .
C70 C 0.6319(5) 0.0706(4) 0.1025(4) 0.0261(14) Uani 1 1 d . . . . .
H70 H 0.672217 0.137219 0.107773 0.031 Uiso 1 1 calc R U . . .
C78 C 0.6597(4) 0.5267(4) -0.0610(3) 0.0221(13) Uani 1 1 d . . . . .
C74 C 0.7910(4) 0.5368(4) -0.0153(4) 0.0271(14) Uani 1 1 d . . . . .
C8 C 0.7508(4) 0.5721(4) 0.3624(3) 0.0221(13) Uani 1 1 d . . . . .
H8 H 0.807683 0.621952 0.352107 0.027 Uiso 1 1 calc R U . . .
C54 C 0.7311(4) 0.4929(4) 0.1454(3) 0.0225(13) Uani 1 1 d . . . . .
C19 C 0.5281(4) -0.0673(4) 0.3318(3) 0.0217(13) Uani 1 1 d . . . . .
H19 H 0.506008 -0.127516 0.315513 0.026 Uiso 1 1 calc R U . . .
C37 C 0.4818(4) 0.3325(4) 0.6869(3) 0.0222(14) Uani 1 1 d . . . . .
C38 C 0.5711(5) 0.3949(4) 0.7038(3) 0.0225(13) Uani 1 1 d . . . . .
C48 C 0.5671(4) 0.2295(4) 0.0414(3) 0.0226(13) Uani 1 1 d . . . . .
H48 H 0.524661 0.195400 0.005586 0.027 Uiso 1 1 calc R U . . .
C80 C 0.7656(5) 0.3958(4) -0.1420(3) 0.0265(14) Uani 1 1 d . . . . .
C20 C 0.6201(4) -0.0090(4) 0.3339(3) 0.0229(13) Uani 1 1 d . . . . .
H20 H 0.659633 -0.029956 0.319715 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5925(4) 0.5104(4) 0.3717(3) 0.0229(14) Uani 1 1 d . . . . .
H6 H 0.541012 0.517809 0.368249 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8454(4) 0.2139(4) 0.6342(3) 0.0209(13) Uani 1 1 d . . . . .
C28 C 0.7830(4) 0.4780(4) 0.5563(3) 0.0155(12) Uani 1 1 d . . . . .
C10 C 0.4881(4) 0.3517(4) 0.4073(3) 0.0211(13) Uani 1 1 d . . . . .
H10 H 0.492423 0.296596 0.415975 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8729(4) 0.5234(4) 0.5783(3) 0.0187(12) Uani 1 1 d . . . . .
C21 C 0.6565(4) 0.0818(4) 0.3569(3) 0.0205(13) Uani 1 1 d . . . . .
C79 C 0.7304(4) 0.3507(4) -0.0819(3) 0.0215(13) Uani 1 1 d . . . . .
C30 C 0.9267(4) 0.6161(4) 0.5832(3) 0.0185(12) Uani 1 1 d . . . . .
C49 C 0.7510(4) 0.4238(4) 0.1290(3) 0.0186(12) Uani 1 1 d . . . . .
C72 C 0.6247(5) 0.0430(5) 0.0255(4) 0.0393(18) Uani 1 1 d . . . . .
H72A H 0.580611 -0.021220 0.019047 0.059 Uiso 1 1 calc R U . . .
H72B H 0.683762 0.054394 0.010156 0.059 Uiso 1 1 calc R U . . .
H72C H 0.604997 0.078178 -0.001399 0.059 Uiso 1 1 calc R U . . .
C42 C 0.7822(4) 0.2175(4) 0.6730(3) 0.0176(12) Uani 1 1 d . . . . .
C84 C 0.7595(4) 0.2905(4) -0.0651(3) 0.0249(14) Uani 1 1 d . . . . .
C82 C 0.8499(4) 0.3218(4) -0.1627(4) 0.0294(15) Uani 1 1 d . . . . .
C67 C 0.3824(4) 0.1494(4) 0.1335(4) 0.0249(14) Uani 1 1 d . . . . .
H67 H 0.433575 0.210763 0.124418 0.030 Uiso 1 1 calc R U . . .
C59 C 0.5718(4) 0.4266(5) 0.1870(3) 0.0290(15) Uani 1 1 d . . . . .
H59A H 0.569811 0.368656 0.190532 0.043 Uiso 1 1 calc R U . . .
H59B H 0.511458 0.416283 0.174582 0.043 Uiso 1 1 calc R U . . .
H59C H 0.591860 0.459708 0.231230 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8004(4) 0.6284(4) 0.5464(3) 0.0245(14) Uani 1 1 d . . . . .
C77 C 0.7029(5) 0.6192(4) -0.0683(3) 0.0258(14) Uani 1 1 d . . . . .
C44 C 0.8709(4) 0.2589(4) 0.5730(3) 0.0204(13) Uani 1 1 d . . . . .
C15 C 0.8367(4) 0.4232(4) 0.3325(3) 0.0254(14) Uani 1 1 d . . . . .
H15A H 0.789021 0.360922 0.338666 0.038 Uiso 1 1 calc R U . . .
H15B H 0.895792 0.426667 0.335419 0.038 Uiso 1 1 calc R U . . .
H15C H 0.828565 0.442937 0.287500 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7564(5) 0.1448(4) 0.3614(4) 0.0269(15) Uani 1 1 d . . . . .
H25 H 0.766944 0.206761 0.371760 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8610(4) 0.3594(4) 0.1193(4) 0.0243(14) Uani 1 1 d . . . . .
H55 H 0.803924 0.303568 0.104624 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4528(4) 0.3745(4) 0.4720(4) 0.0267(14) Uani 1 1 d . . . . .
H11A H 0.497639 0.392073 0.509672 0.040 Uiso 1 1 calc R U . . .
H11B H 0.396254 0.321722 0.484771 0.040 Uiso 1 1 calc R U . . .
H11C H 0.441734 0.424395 0.463041 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8386(4) 0.4334(4) 0.1387(3) 0.0227(13) Uani 1 1 d . . . . .
C36 C 0.4648(4) 0.2779(4) 0.6287(3) 0.0238(14) Uani 1 1 d . . . . .
C18 C 0.4672(4) -0.0420(4) 0.3521(3) 0.0191(13) Uani 1 1 d . . . . .
H18 H 0.404338 -0.084169 0.350019 0.023 Uiso 1 1 calc R U . . .
C75 C 0.8360(4) 0.6305(4) -0.0192(3) 0.0270(14) Uani 1 1 d . . . . .
C53 C 0.8028(4) 0.5722(4) 0.1732(4) 0.0280(15) Uani 1 1 d . . . . .
H53 H 0.792250 0.619828 0.186243 0.034 Uiso 1 1 calc R U . . .
C52 C 0.8895(4) 0.5848(4) 0.1826(4) 0.0325(16) Uani 1 1 d . . . . .
H52 H 0.937388 0.640843 0.199906 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9185(4) 0.5752(4) 0.3926(4) 0.0276(15) Uani 1 1 d . . . . .
H14A H 0.927283 0.604052 0.348298 0.041 Uiso 1 1 calc R U . . .
H14B H 0.969932 0.566438 0.403228 0.041 Uiso 1 1 calc R U . . .
H14C H 0.914140 0.613520 0.428571 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4205(4) 0.3300(4) 0.3460(3) 0.0260(14) Uani 1 1 d . . . . .
H12A H 0.412597 0.382074 0.338224 0.039 Uiso 1 1 calc R U . . .
H12B H 0.362219 0.277909 0.356385 0.039 Uiso 1 1 calc R U . . .
H12C H 0.444131 0.316486 0.304643 0.039 Uiso 1 1 calc R U . . .
C57 C 0.9279(4) 0.3879(5) 0.0597(4) 0.0354(17) Uani 1 1 d . . . . .
H57A H 0.903915 0.406164 0.020985 0.053 Uiso 1 1 calc R U . . .
H57B H 0.935624 0.337161 0.045104 0.053 Uiso 1 1 calc R U . . .
H57C H 0.986317 0.438527 0.075295 0.053 Uiso 1 1 calc R U . . .
C56 C 0.9034(5) 0.3389(5) 0.1815(4) 0.0360(18) Uani 1 1 d . . . . .
H56A H 0.959896 0.393036 0.195794 0.054 Uiso 1 1 calc R U . . .
H56B H 0.915942 0.290543 0.168997 0.054 Uiso 1 1 calc R U . . .
H56C H 0.861431 0.320025 0.219446 0.054 Uiso 1 1 calc R U . . .
C69 C 0.3162(5) 0.1169(5) 0.0713(4) 0.0368(17) Uani 1 1 d . . . . .
H69A H 0.346117 0.110255 0.030906 0.055 Uiso 1 1 calc R U . . .
H69B H 0.296758 0.160915 0.062494 0.055 Uiso 1 1 calc R U . . .
H69C H 0.263423 0.058715 0.080904 0.055 Uiso 1 1 calc R U . . .
C51 C 0.9049(4) 0.5145(4) 0.1666(4) 0.0320(16) Uani 1 1 d . . . . .
H51 H 0.963443 0.522626 0.175063 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7968(5) 0.1178(5) 0.4220(4) 0.0347(17) Uani 1 1 d . . . . .
H26A H 0.769141 0.121454 0.464733 0.052 Uiso 1 1 calc R U . . .
H26B H 0.862157 0.158691 0.425559 0.052 Uiso 1 1 calc R U . . .
H26C H 0.784561 0.055999 0.413961 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6398(4) 0.5707(4) 0.1266(4) 0.0294(15) Uani 1 1 d . . . . .
H60A H 0.647298 0.598440 0.172500 0.044 Uiso 1 1 calc R U . . .
H60B H 0.583262 0.560930 0.105013 0.044 Uiso 1 1 calc R U . . .
H60C H 0.690643 0.610455 0.098544 0.044 Uiso 1 1 calc R U . . .
B2 B 0.6568(5) 0.3686(5) -0.0386(4) 0.0213(15) Uani 1 1 d . . . . .
C31 C 0.8899(4) 0.6699(4) 0.5655(3) 0.0237(14) Uani 1 1 d . . . . .
C27 C 0.8058(5) 0.1478(5) 0.2971(4) 0.0343(17) Uani 1 1 d . . . . .
H27A H 0.802442 0.089589 0.289025 0.051 Uiso 1 1 calc R U . . .
H27B H 0.869204 0.195065 0.302698 0.051 Uiso 1 1 calc R U . . .
H27C H 0.777907 0.160831 0.257966 0.051 Uiso 1 1 calc R U . . .
C83 C 0.8181(4) 0.2760(5) -0.1053(4) 0.0283(15) Uani 1 1 d . . . . .
C68 C 0.3349(5) 0.1555(5) 0.1967(4) 0.0379(18) Uani 1 1 d . . . . .
H68A H 0.283366 0.096081 0.205342 0.057 Uiso 1 1 calc R U . . .
H68B H 0.313383 0.198217 0.189175 0.057 Uiso 1 1 calc R U . . .
H68C H 0.377077 0.176116 0.236322 0.057 Uiso 1 1 calc R U . . .
C76 C 0.7912(5) 0.6707(4) -0.0449(4) 0.0352(17) Uani 1 1 d . . . . .
B1 B 0.7126(5) 0.3663(4) 0.5568(3) 0.0169(13) Uani 1 1 d . . . . .
C24 C 0.4003(5) 0.0327(5) 0.4738(4) 0.0340(17) Uani 1 1 d . . . . .
H24A H 0.371753 -0.032981 0.469266 0.051 Uiso 1 1 calc R U . . .
H24B H 0.356626 0.048989 0.491282 0.051 Uiso 1 1 calc R U . . .
H24C H 0.452374 0.055715 0.505900 0.051 Uiso 1 1 calc R U . . .
C71 C 0.6752(5) 0.0243(5) 0.1417(4) 0.0368(18) Uani 1 1 d . . . . .
H71A H 0.670221 0.031550 0.191141 0.055 Uiso 1 1 calc R U . . .
H71B H 0.739062 0.051624 0.130339 0.055 Uiso 1 1 calc R U . . .
H71C H 0.644017 -0.039887 0.128623 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3520(5) 0.0455(5) 0.3550(4) 0.0390(18) Uani 1 1 d . . . . .
H23A H 0.373624 0.059561 0.308078 0.058 Uiso 1 1 calc R U . . .
H23B H 0.320482 0.078350 0.367217 0.058 Uiso 1 1 calc R U . . .
H23C H 0.310350 -0.019279 0.357637 0.058 Uiso 1 1 calc R U . . .
O300 O 0.9509(5) 0.7232(5) 0.7307(4) 0.085(2) Uani 1 1 d . U . . .
C304 C 0.8747(7) 0.6568(7) 0.7640(6) 0.072(3) Uani 1 1 d . U . . .
H30A H 0.886228 0.662310 0.814285 0.086 Uiso 1 1 calc R U . . .
H30B H 0.861128 0.595979 0.747996 0.086 Uiso 1 1 calc R U . . .
C106 C 1.0980(7) 0.8926(7) -0.0406(7) 0.075(3) Uani 1 1 d . U . . .
H10A H 1.079571 0.854686 -0.082635 0.113 Uiso 1 1 calc R U . . .
H10B H 1.051282 0.864477 -0.006402 0.113 Uiso 1 1 calc R U . . .
H10C H 1.155024 0.899468 -0.022385 0.113 Uiso 1 1 calc R U . . .
C103 C 1.0448(7) 1.0709(7) -0.1165(6) 0.067(3) Uani 1 1 d . U . . .
H10D H 1.057624 1.108484 -0.074065 0.081 Uiso 1 1 calc R U . . .
H10E H 1.096669 1.102113 -0.146887 0.081 Uiso 1 1 calc R U . . .
C105 C 1.1106(6) 0.9838(7) -0.0565(6) 0.070(3) Uani 1 1 d . U . . .
H10F H 1.117040 1.017550 -0.012976 0.084 Uiso 1 1 calc R U . . .
H10G H 1.166875 1.017861 -0.081991 0.084 Uiso 1 1 calc R U . . .
C104 C 1.0338(7) 0.9767(7) -0.0977(6) 0.070(3) Uani 1 1 d . U . . .
H10H H 0.977818 0.942975 -0.071770 0.084 Uiso 1 1 calc R U . . .
H10I H 1.026896 0.941754 -0.140674 0.084 Uiso 1 1 calc R U . . .
C202 C 0.8711(6) 0.9827(7) 0.5494(6) 0.061(3) Uani 1 1 d . U . . .
H20A H 0.840559 1.011676 0.572805 0.074 Uiso 1 1 calc R U . . .
H20B H 0.904605 1.020245 0.510678 0.074 Uiso 1 1 calc R U . . .
C303 C 0.7971(7) 0.6712(7) 0.7466(6) 0.070(3) Uani 1 1 d . U . . .
H30C H 0.750456 0.647084 0.781887 0.084 Uiso 1 1 calc R U . . .
H30D H 0.769177 0.643906 0.701116 0.084 Uiso 1 1 calc R U . . .
C102 C 0.9593(9) 1.0600(9) -0.1527(7) 0.098(4) Uani 1 1 d . U . . .
H10J H 0.942139 1.016147 -0.191711 0.117 Uiso 1 1 calc R U . . .
H10K H 0.909148 1.035505 -0.120180 0.117 Uiso 1 1 calc R U . . .
C206 C 1.1690(8) 1.1570(8) 0.6772(8) 0.101(4) Uani 1 1 d . U . . .
H20C H 1.185301 1.192052 0.635453 0.152 Uiso 1 1 calc R U . . .
H20D H 1.220386 1.151353 0.693736 0.152 Uiso 1 1 calc R U . . .
H20E H 1.152852 1.187566 0.712592 0.152 Uiso 1 1 calc R U . . .
C301 C 0.9407(9) 0.8034(8) 0.7370(7) 0.094(4) Uani 1 1 d . U . . .
H30E H 0.976928 0.841668 0.777005 0.113 Uiso 1 1 calc R U . . .
H30F H 0.961878 0.839110 0.695217 0.113 Uiso 1 1 calc R U . . .
C201 C 0.8037(11) 0.8928(8) 0.5234(8) 0.118(5) Uani 1 1 d . U . . .
H20F H 0.766599 0.898134 0.486945 0.177 Uiso 1 1 calc R U . . .
H20G H 0.765044 0.858554 0.560887 0.177 Uiso 1 1 calc R U . . .
H20H H 0.834265 0.861658 0.505067 0.177 Uiso 1 1 calc R U . . .
C203 C 0.9342(9) 0.9765(8) 0.5977(7) 0.094(4) Uani 1 1 d . U . . .
H20I H 0.954146 0.935646 0.578136 0.112 Uiso 1 1 calc R U . . .
H20J H 0.903629 0.951257 0.641146 0.112 Uiso 1 1 calc R U . . .
C101 C 0.9715(11) 1.1442(10) -0.1778(8) 0.118(5) Uani 1 1 d . U . . .
H10L H 1.025561 1.172415 -0.205529 0.177 Uiso 1 1 calc R U . . .
H10M H 0.978528 1.184451 -0.138846 0.177 Uiso 1 1 calc R U . . .
H10N H 0.918579 1.132664 -0.206087 0.177 Uiso 1 1 calc R U . . .
C302 C 0.8446(10) 0.7722(9) 0.7462(9) 0.118(5) Uani 1 1 d . U . . .
H30G H 0.820430 0.792272 0.708147 0.142 Uiso 1 1 calc R U . . .
H30H H 0.835882 0.796736 0.790033 0.142 Uiso 1 1 calc R U . . .
C205 C 1.0919(9) 1.0675(9) 0.6618(8) 0.103(4) Uani 1 1 d . U . . .
H20K H 1.063167 1.039234 0.705120 0.123 Uiso 1 1 calc R U . . .
H20L H 1.112980 1.029227 0.639257 0.123 Uiso 1 1 calc R U . . .
C204 C 1.0199(9) 1.0737(9) 0.6129(8) 0.102(4) Uani 1 1 d . U . . .
H20M H 1.048213 1.100405 0.569133 0.123 Uiso 1 1 calc R U . . .
H20N H 1.000244 1.113488 0.634939 0.123 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
S1 C1 1.732(6) . ?
S1 S2 2.1570(19) . ?
S2 C46 1.731(6) . ?
F26 C86 1.358(7) . ?
F15 C45 1.342(6) . ?
F30 C90 1.355(7) . ?
F20 C78 1.338(7) . ?
F5 C33 1.368(6) . ?
F29 C89 1.352(7) . ?
F14 C44 1.341(7) . ?
F27 C87 1.344(7) . ?
F1 C29 1.349(6) . ?
F21 C80 1.352(7) . ?
F11 C41 1.356(7) . ?
F19 C77 1.344(7) . ?
F6 C35 1.345(7) . ?
F28 C88 1.321(7) . ?
F12 C42 1.320(7) . ?
F13 C43 1.355(6) . ?
F2 C30 1.334(7) . ?
F16 C74 1.327(7) . ?
F10 C39 1.344(7) . ?
F25 C84 1.338(7) . ?
F23 C82 1.361(7) . ?
F8 C37 1.328(7) . ?
F4 C32 1.344(7) . ?
F22 C81 1.353(8) . ?
F7 C36 1.336(7) . ?
F9 C38 1.343(7) . ?
F24 C83 1.344(7) . ?
F3 C31 1.327(7) . ?
F17 C75 1.323(7) . ?
N4 C46 1.327(7) . ?
N4 C48 1.357(8) . ?
N4 C61 1.474(7) . ?
F18 C76 1.358(7) . ?
N1 C1 1.354(7) . ?
N1 C2 1.402(7) . ?
N1 C4 1.464(7) . ?
N2 C3 1.342(7) . ?
N2 C1 1.346(7) . ?
N2 C16 1.450(7) . ?
N3 C46 1.373(7) . ?
N3 C47 1.397(8) . ?
N3 C49 1.464(7) . ?
C86 C87 1.352(9) . ?
C86 C85 1.407(8) . ?
C87 C88 1.372(9) . ?
C61 C62 1.354(8) . ?
C61 C66 1.428(8) . ?
C35 C36 1.375(9) . ?
C35 C34 1.384(8) . ?
C40 C45 1.378(8) . ?
C40 C41 1.379(8) . ?
C40 B1 1.664(8) . ?
C90 C89 1.380(9) . ?
C90 C85 1.382(9) . ?
C65 C64 1.369(9) . ?
C65 C66 1.372(9) . ?
C65 H65 0.9500 . ?
C66 C70 1.504(9) . ?
C89 C88 1.373(9) . ?
C34 C39 1.397(8) . ?
C34 B1 1.670(9) . ?
C64 C63 1.391(9) . ?
C64 H64 0.9500 . ?
C41 C42 1.410(8) . ?
C2 C3 1.389(7) . ?
C2 B1 1.691(8) . ?
C62 C63 1.407(8) . ?
C62 C67 1.531(8) . ?
C16 C17 1.405(8) . ?
C16 C21 1.416(8) . ?
C73 C74 1.378(9) . ?
C73 C78 1.389(8) . ?
C73 B2 1.686(8) . ?
C22 C23 1.514(9) . ?
C22 C24 1.515(9) . ?
C22 C17 1.522(8) . ?
C22 H22 1.0000 . ?
C7 C6 1.351(9) . ?
C7 C8 1.376(9) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 C9 1.394(8) . ?
C81 C80 1.370(9) . ?
C81 C82 1.386(10) . ?
C47 C48 1.367(8) . ?
C47 B2 1.679(9) . ?
C17 C18 1.414(8) . ?
C63 H63 0.9500 . ?
C58 C59 1.506(9) . ?
C58 C60 1.525(8) . ?
C58 C54 1.530(8) . ?
C58 H58 1.0000 . ?
C85 B2 1.670(9) . ?
C45 C44 1.395(8) . ?
C33 C32 1.365(8) . ?
C33 C28 1.396(7) . ?
C13 C14 1.526(8) . ?
C13 C15 1.533(8) . ?
C13 C9 1.537(7) . ?
C13 H13 1.0000 . ?
C9 C8 1.398(8) . ?
C39 C38 1.363(8) . ?
C5 C6 1.405(8) . ?
C5 C10 1.518(8) . ?
C70 C71 1.532(9) . ?
C70 C72 1.548(10) . ?
C70 H70 1.0000 . ?
C78 C77 1.389(8) . ?
C74 C75 1.398(8) . ?
C8 H8 0.9500 . ?
C54 C53 1.391(9) . ?
C54 C49 1.414(8) . ?
C19 C18 1.370(9) . ?
C19 C20 1.380(9) . ?
C19 H19 0.9500 . ?
C37 C36 1.386(9) . ?
C37 C38 1.389(9) . ?
C48 H48 0.9500 . ?
C80 C79 1.388(9) . ?
C20 C21 1.418(8) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C43 C42 1.352(8) . ?
C43 C44 1.388(9) . ?
C28 C29 1.386(8) . ?
C28 B1 1.680(8) . ?
C10 C11 1.532(9) . ?
C10 C12 1.553(8) . ?
C10 H10 1.0000 . ?
C29 C30 1.384(8) . ?
C21 C25 1.497(9) . ?
C79 C84 1.390(9) . ?
C79 B2 1.670(9) . ?
C30 C31 1.395(8) . ?
C49 C50 1.430(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C84 C83 1.393(9) . ?
C82 C83 1.338(10) . ?
C67 C68 1.515(10) . ?
C67 C69 1.536(10) . ?
C67 H67 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C32 C31 1.368(9) . ?
C77 C76 1.377(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 C27 1.508(9) . ?
C25 C26 1.549(10) . ?
C25 H25 1.0000 . ?
C55 C56 1.537(10) . ?
C55 C50 1.538(8) . ?
C55 C57 1.549(9) . ?
C55 H55 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C50 C51 1.376(9) . ?
C18 H18 0.9500 . ?
C75 C76 1.355(10) . ?
C53 C52 1.393(9) . ?
C53 H53 0.9500 . ?
C52 C51 1.384(9) . ?
C52 H52 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C51 H51 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O300 C304 1.412(12) . ?
O300 C301 1.470(13) . ?
C304 C303 1.499(13) . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C106 C105 1.506(12) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C103 C102 1.534(15) . ?
C103 C104 1.581(13) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C105 C104 1.478(13) . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C202 C201 1.463(14) . ?
C202 C203 1.464(15) . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C303 C302 1.503(15) . ?
C303 H30C 0.9900 . ?
C303 H30D 0.9900 . ?
C102 C101 1.448(15) . ?
C102 H10J 0.9900 . ?
C102 H10K 0.9900 . ?
C206 C205 1.462(15) . ?
C206 H20C 0.9800 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C301 C302 1.467(16) . ?
C301 H30E 0.9900 . ?
C301 H30F 0.9900 . ?
C201 H20F 0.9800 . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C203 C204 1.596(16) . ?
C203 H20I 0.9900 . ?
C203 H20J 0.9900 . ?
C101 H10L 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C205 C204 1.589(19) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C204 H20M 0.9900 . ?
C204 H20N 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 S1 S2 102.41(18) . . ?
C46 S2 S1 102.9(2) . . ?
C46 N4 C48 108.8(5) . . ?
C46 N4 C61 126.0(5) . . ?
C48 N4 C61 125.2(5) . . ?
C1 N1 C2 110.6(4) . . ?
C1 N1 C4 121.6(4) . . ?
C2 N1 C4 127.8(4) . . ?
C3 N2 C1 108.5(5) . . ?
C3 N2 C16 124.1(5) . . ?
C1 N2 C16 127.3(5) . . ?
C46 N3 C47 109.6(5) . . ?
C46 N3 C49 121.2(5) . . ?
C47 N3 C49 129.2(5) . . ?
C87 C86 F26 116.1(5) . . ?
C87 C86 C85 125.4(6) . . ?
F26 C86 C85 118.4(5) . . ?
F27 C87 C86 121.1(6) . . ?
F27 C87 C88 119.4(6) . . ?
C86 C87 C88 119.5(6) . . ?
C62 C61 C66 124.8(6) . . ?
C62 C61 N4 119.3(5) . . ?
C66 C61 N4 115.7(5) . . ?
F6 C35 C36 114.9(5) . . ?
F6 C35 C34 121.3(5) . . ?
C36 C35 C34 123.7(6) . . ?
C45 C40 C41 114.1(5) . . ?
C45 C40 B1 120.4(5) . . ?
C41 C40 B1 125.4(5) . . ?
N4 C46 N3 107.3(5) . . ?
N4 C46 S2 125.7(4) . . ?
N3 C46 S2 126.3(4) . . ?
F30 C90 C89 114.2(5) . . ?
F30 C90 C85 123.0(5) . . ?
C89 C90 C85 122.8(6) . . ?
C64 C65 C66 122.8(6) . . ?
C64 C65 H65 118.6 . . ?
C66 C65 H65 118.6 . . ?
C65 C66 C61 115.3(6) . . ?
C65 C66 C70 121.8(5) . . ?
C61 C66 C70 122.9(5) . . ?
F29 C89 C88 119.3(6) . . ?
F29 C89 C90 119.4(5) . . ?
C88 C89 C90 121.3(6) . . ?
C35 C34 C39 113.9(6) . . ?
C35 C34 B1 126.4(5) . . ?
C39 C34 B1 119.7(5) . . ?
C65 C64 C63 119.6(6) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
F11 C41 C40 123.1(5) . . ?
F11 C41 C42 112.4(5) . . ?
C40 C41 C42 124.5(5) . . ?
C3 C2 N1 102.5(4) . . ?
C3 C2 B1 121.1(5) . . ?
N1 C2 B1 136.3(5) . . ?
C61 C62 C63 116.5(5) . . ?
C61 C62 C67 123.7(6) . . ?
C63 C62 C67 119.8(5) . . ?
C17 C16 C21 124.3(5) . . ?
C17 C16 N2 116.7(5) . . ?
C21 C16 N2 118.8(5) . . ?
C74 C73 C78 114.1(5) . . ?
C74 C73 B2 120.7(5) . . ?
C78 C73 B2 124.7(5) . . ?
C23 C22 C24 111.1(6) . . ?
C23 C22 C17 111.7(5) . . ?
C24 C22 C17 109.9(5) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C17 C22 H22 108.0 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C3 C2 111.0(5) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
C5 C4 C9 124.0(5) . . ?
C5 C4 N1 118.5(5) . . ?
C9 C4 N1 117.4(5) . . ?
F22 C81 C80 121.6(6) . . ?
F22 C81 C82 119.2(6) . . ?
C80 C81 C82 119.1(6) . . ?
C48 C47 N3 103.7(5) . . ?
C48 C47 B2 121.1(6) . . ?
N3 C47 B2 135.0(6) . . ?
C16 C17 C18 117.1(5) . . ?
C16 C17 C22 123.3(5) . . ?
C18 C17 C22 119.5(5) . . ?
C64 C63 C62 121.0(6) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C59 C58 C60 109.6(5) . . ?
C59 C58 C54 112.5(5) . . ?
C60 C58 C54 111.8(5) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C54 C58 H58 107.6 . . ?
C90 C85 C86 112.9(5) . . ?
C90 C85 B2 126.5(5) . . ?
C86 C85 B2 120.5(5) . . ?
F15 C45 C40 120.6(5) . . ?
F15 C45 C44 115.3(5) . . ?
C40 C45 C44 124.1(5) . . ?
C32 C33 F5 115.7(5) . . ?
C32 C33 C28 125.6(6) . . ?
F5 C33 C28 118.2(5) . . ?
N2 C1 N1 107.4(5) . . ?
N2 C1 S1 125.3(4) . . ?
N1 C1 S1 126.9(4) . . ?
F28 C88 C87 121.0(6) . . ?
F28 C88 C89 121.0(6) . . ?
C87 C88 C89 118.0(6) . . ?
C14 C13 C15 110.4(5) . . ?
C14 C13 C9 113.3(5) . . ?
C15 C13 C9 112.3(5) . . ?
C14 C13 H13 106.8 . . ?
C15 C13 H13 106.8 . . ?
C9 C13 H13 106.8 . . ?
C4 C9 C8 116.2(5) . . ?
C4 C9 C13 122.9(5) . . ?
C8 C9 C13 120.9(5) . . ?
F10 C39 C38 116.2(5) . . ?
F10 C39 C34 119.6(5) . . ?
C38 C39 C34 124.2(6) . . ?
C4 C5 C6 116.2(5) . . ?
C4 C5 C10 124.6(5) . . ?
C6 C5 C10 119.1(5) . . ?
C66 C70 C71 112.7(6) . . ?
C66 C70 C72 109.8(6) . . ?
C71 C70 C72 108.1(6) . . ?
C66 C70 H70 108.7 . . ?
C71 C70 H70 108.7 . . ?
C72 C70 H70 108.7 . . ?
F20 C78 C77 113.6(5) . . ?
F20 C78 C73 122.4(5) . . ?
C77 C78 C73 123.8(6) . . ?
F16 C74 C73 119.9(6) . . ?
F16 C74 C75 116.2(6) . . ?
C73 C74 C75 123.8(6) . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C53 C54 C49 115.6(6) . . ?
C53 C54 C58 122.6(5) . . ?
C49 C54 C58 121.8(5) . . ?
C18 C19 C20 122.7(6) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
F8 C37 C36 120.9(6) . . ?
F8 C37 C38 121.4(6) . . ?
C36 C37 C38 117.7(5) . . ?
F9 C38 C39 121.6(6) . . ?
F9 C38 C37 118.4(6) . . ?
C39 C38 C37 120.1(6) . . ?
N4 C48 C47 110.5(6) . . ?
N4 C48 H48 124.8 . . ?
C47 C48 H48 124.8 . . ?
F21 C80 C81 115.5(6) . . ?
F21 C80 C79 120.6(6) . . ?
C81 C80 C79 123.9(6) . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C42 C43 F13 120.6(5) . . ?
C42 C43 C44 120.7(5) . . ?
F13 C43 C44 118.6(5) . . ?
C29 C28 C33 112.0(5) . . ?
C29 C28 B1 126.4(5) . . ?
C33 C28 B1 121.1(5) . . ?
C5 C10 C11 111.6(5) . . ?
C5 C10 C12 111.1(5) . . ?
C11 C10 C12 110.0(5) . . ?
C5 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
F1 C29 C30 113.4(5) . . ?
F1 C29 C28 121.7(5) . . ?
C30 C29 C28 124.9(5) . . ?
C16 C21 C20 115.2(5) . . ?
C16 C21 C25 123.5(5) . . ?
C20 C21 C25 121.3(5) . . ?
C80 C79 C84 114.2(6) . . ?
C80 C79 B2 119.8(5) . . ?
C84 C79 B2 126.0(6) . . ?
F2 C30 C29 121.2(5) . . ?
F2 C30 C31 119.6(5) . . ?
C29 C30 C31 119.2(5) . . ?
C54 C49 C50 123.4(6) . . ?
C54 C49 N3 117.0(5) . . ?
C50 C49 N3 119.6(5) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F12 C42 C43 120.8(5) . . ?
F12 C42 C41 121.0(5) . . ?
C43 C42 C41 118.1(5) . . ?
F25 C84 C79 121.7(6) . . ?
F25 C84 C83 115.3(6) . . ?
C79 C84 C83 123.0(6) . . ?
C83 C82 F23 121.8(6) . . ?
C83 C82 C81 119.8(6) . . ?
F23 C82 C81 118.5(6) . . ?
C68 C67 C62 112.6(6) . . ?
C68 C67 C69 109.5(6) . . ?
C62 C67 C69 108.9(5) . . ?
C68 C67 H67 108.6 . . ?
C62 C67 H67 108.6 . . ?
C69 C67 H67 108.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F4 C32 C33 121.4(6) . . ?
F4 C32 C31 118.7(5) . . ?
C33 C32 C31 119.8(5) . . ?
F19 C77 C76 120.6(6) . . ?
F19 C77 C78 120.5(6) . . ?
C76 C77 C78 118.9(6) . . ?
F14 C44 C43 120.8(5) . . ?
F14 C44 C45 120.9(6) . . ?
C43 C44 C45 118.3(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C25 C27 114.8(6) . . ?
C21 C25 C26 108.7(5) . . ?
C27 C25 C26 109.0(6) . . ?
C21 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C56 C55 C50 110.0(5) . . ?
C56 C55 C57 108.6(5) . . ?
C50 C55 C57 111.4(5) . . ?
C56 C55 H55 108.9 . . ?
C50 C55 H55 108.9 . . ?
C57 C55 H55 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C51 C50 C49 116.4(5) . . ?
C51 C50 C55 120.0(5) . . ?
C49 C50 C55 123.6(6) . . ?
F7 C36 C35 121.1(6) . . ?
F7 C36 C37 118.5(6) . . ?
C35 C36 C37 120.4(6) . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
F17 C75 C76 121.0(6) . . ?
F17 C75 C74 119.7(6) . . ?
C76 C75 C74 119.3(6) . . ?
C54 C53 C52 122.8(6) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C51 C52 C53 119.1(6) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C50 C51 C52 122.6(6) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C79 B2 C85 110.7(5) . . ?
C79 B2 C47 110.2(5) . . ?
C85 B2 C47 100.7(5) . . ?
C79 B2 C73 104.8(5) . . ?
C85 B2 C73 113.2(5) . . ?
C47 B2 C73 117.2(5) . . ?
F3 C31 C32 120.9(5) . . ?
F3 C31 C30 120.9(6) . . ?
C32 C31 C30 118.2(6) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C82 C83 F24 120.5(6) . . ?
C82 C83 C84 120.0(6) . . ?
F24 C83 C84 119.4(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C75 C76 F18 121.0(7) . . ?
C75 C76 C77 119.9(6) . . ?
F18 C76 C77 119.0(6) . . ?
C40 B1 C34 111.8(5) . . ?
C40 B1 C28 111.7(5) . . ?
C34 B1 C28 106.6(4) . . ?
C40 B1 C2 101.4(4) . . ?
C34 B1 C2 110.0(5) . . ?
C28 B1 C2 115.3(5) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C304 O300 C301 103.4(9) . . ?
O300 C304 C303 107.2(9) . . ?
O300 C304 H30A 110.3 . . ?
C303 C304 H30A 110.3 . . ?
O300 C304 H30B 110.3 . . ?
C303 C304 H30B 110.3 . . ?
H30A C304 H30B 108.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C102 C103 C104 111.4(9) . . ?
C102 C103 H10D 109.3 . . ?
C104 C103 H10D 109.3 . . ?
C102 C103 H10E 109.3 . . ?
C104 C103 H10E 109.3 . . ?
H10D C103 H10E 108.0 . . ?
C104 C105 C106 111.8(9) . . ?
C104 C105 H10F 109.2 . . ?
C106 C105 H10F 109.2 . . ?
C104 C105 H10G 109.2 . . ?
C106 C105 H10G 109.2 . . ?
H10F C105 H10G 107.9 . . ?
C105 C104 C103 113.6(9) . . ?
C105 C104 H10H 108.8 . . ?
C103 C104 H10H 108.8 . . ?
C105 C104 H10I 108.8 . . ?
C103 C104 H10I 108.8 . . ?
H10H C104 H10I 107.7 . . ?
C201 C202 C203 110.1(10) . . ?
C201 C202 H20A 109.6 . . ?
C203 C202 H20A 109.6 . . ?
C201 C202 H20B 109.6 . . ?
C203 C202 H20B 109.6 . . ?
H20A C202 H20B 108.2 . . ?
C304 C303 C302 100.5(10) . . ?
C304 C303 H30C 111.7 . . ?
C302 C303 H30C 111.7 . . ?
C304 C303 H30D 111.7 . . ?
C302 C303 H30D 111.7 . . ?
H30C C303 H30D 109.4 . . ?
C101 C102 C103 112.4(11) . . ?
C101 C102 H10J 109.1 . . ?
C103 C102 H10J 109.1 . . ?
C101 C102 H10K 109.1 . . ?
C103 C102 H10K 109.1 . . ?
H10J C102 H10K 107.9 . . ?
C205 C206 H20C 109.5 . . ?
C205 C206 H20D 109.5 . . ?
H20C C206 H20D 109.5 . . ?
C205 C206 H20E 109.5 . . ?
H20C C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
C302 C301 O300 107.4(10) . . ?
C302 C301 H30E 110.2 . . ?
O300 C301 H30E 110.2 . . ?
C302 C301 H30F 110.2 . . ?
O300 C301 H30F 110.2 . . ?
H30E C301 H30F 108.5 . . ?
C202 C201 H20F 109.5 . . ?
C202 C201 H20G 109.5 . . ?
H20F C201 H20G 109.5 . . ?
C202 C201 H20H 109.5 . . ?
H20F C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
C202 C203 C204 110.2(10) . . ?
C202 C203 H20I 109.6 . . ?
C204 C203 H20I 109.6 . . ?
C202 C203 H20J 109.6 . . ?
C204 C203 H20J 109.6 . . ?
H20I C203 H20J 108.1 . . ?
C102 C101 H10L 109.5 . . ?
C102 C101 H10M 109.5 . . ?
H10L C101 H10M 109.5 . . ?
C102 C101 H10N 109.5 . . ?
H10L C101 H10N 109.5 . . ?
H10M C101 H10N 109.5 . . ?
C301 C302 C303 106.9(11) . . ?
C301 C302 H30G 110.3 . . ?
C303 C302 H30G 110.3 . . ?
C301 C302 H30H 110.3 . . ?
C303 C302 H30H 110.3 . . ?
H30G C302 H30H 108.6 . . ?
C206 C205 C204 110.6(12) . . ?
C206 C205 H20K 109.5 . . ?
C204 C205 H20K 109.5 . . ?
C206 C205 H20L 109.5 . . ?
C204 C205 H20L 109.5 . . ?
H20K C205 H20L 108.1 . . ?
C205 C204 C203 110.8(11) . . ?
C205 C204 H20M 109.5 . . ?
C203 C204 H20M 109.5 . . ?
C205 C204 H20N 109.5 . . ?
C203 C204 H20N 109.5 . . ?
H20M C204 H20N 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F26 C86 C87 F27 -2.9(8) . . . . ?
C85 C86 C87 F27 178.7(5) . . . . ?
F26 C86 C87 C88 178.8(5) . . . . ?
C85 C86 C87 C88 0.5(9) . . . . ?
C46 N4 C61 C62 104.3(7) . . . . ?
C48 N4 C61 C62 -74.1(8) . . . . ?
C46 N4 C61 C66 -80.7(7) . . . . ?
C48 N4 C61 C66 100.9(7) . . . . ?
C48 N4 C46 N3 -0.7(6) . . . . ?
C61 N4 C46 N3 -179.3(5) . . . . ?
C48 N4 C46 S2 -171.8(4) . . . . ?
C61 N4 C46 S2 9.5(8) . . . . ?
C47 N3 C46 N4 -0.9(6) . . . . ?
C49 N3 C46 N4 178.4(5) . . . . ?
C47 N3 C46 S2 170.2(4) . . . . ?
C49 N3 C46 S2 -10.5(8) . . . . ?
S1 S2 C46 N4 -80.0(5) . . . . ?
S1 S2 C46 N3 110.5(5) . . . . ?
C64 C65 C66 C61 3.8(9) . . . . ?
C64 C65 C66 C70 -172.6(6) . . . . ?
C62 C61 C66 C65 -5.1(9) . . . . ?
N4 C61 C66 C65 -179.8(5) . . . . ?
C62 C61 C66 C70 171.3(6) . . . . ?
N4 C61 C66 C70 -3.3(9) . . . . ?
F30 C90 C89 F29 0.0(8) . . . . ?
C85 C90 C89 F29 -179.3(5) . . . . ?
F30 C90 C89 C88 -179.9(5) . . . . ?
C85 C90 C89 C88 0.8(9) . . . . ?
F6 C35 C34 C39 -178.1(5) . . . . ?
C36 C35 C34 C39 -0.1(9) . . . . ?
F6 C35 C34 B1 1.5(9) . . . . ?
C36 C35 C34 B1 179.4(6) . . . . ?
C66 C65 C64 C63 -2.5(10) . . . . ?
C45 C40 C41 F11 -179.7(5) . . . . ?
B1 C40 C41 F11 -2.8(9) . . . . ?
C45 C40 C41 C42 -0.8(8) . . . . ?
B1 C40 C41 C42 176.1(5) . . . . ?
C1 N1 C2 C3 0.9(6) . . . . ?
C4 N1 C2 C3 -178.6(5) . . . . ?
C1 N1 C2 B1 -174.9(6) . . . . ?
C4 N1 C2 B1 5.6(10) . . . . ?
C66 C61 C62 C63 4.7(9) . . . . ?
N4 C61 C62 C63 179.2(5) . . . . ?
C66 C61 C62 C67 -172.7(6) . . . . ?
N4 C61 C62 C67 1.7(9) . . . . ?
C3 N2 C16 C17 98.6(6) . . . . ?
C1 N2 C16 C17 -77.6(7) . . . . ?
C3 N2 C16 C21 -77.6(7) . . . . ?
C1 N2 C16 C21 106.1(6) . . . . ?
C1 N2 C3 C2 0.7(6) . . . . ?
C16 N2 C3 C2 -176.2(5) . . . . ?
N1 C2 C3 N2 -0.9(6) . . . . ?
B1 C2 C3 N2 175.7(5) . . . . ?
C1 N1 C4 C5 75.0(7) . . . . ?
C2 N1 C4 C5 -105.6(6) . . . . ?
C1 N1 C4 C9 -103.4(6) . . . . ?
C2 N1 C4 C9 76.1(7) . . . . ?
C46 N3 C47 C48 2.0(6) . . . . ?
C49 N3 C47 C48 -177.2(5) . . . . ?
C46 N3 C47 B2 -172.6(6) . . . . ?
C49 N3 C47 B2 8.2(10) . . . . ?
C21 C16 C17 C18 -2.6(9) . . . . ?
N2 C16 C17 C18 -178.6(5) . . . . ?
C21 C16 C17 C22 173.7(6) . . . . ?
N2 C16 C17 C22 -2.3(8) . . . . ?
C23 C22 C17 C16 132.6(6) . . . . ?
C24 C22 C17 C16 -103.6(7) . . . . ?
C23 C22 C17 C18 -51.2(7) . . . . ?
C24 C22 C17 C18 72.6(7) . . . . ?
C65 C64 C63 C62 2.0(10) . . . . ?
C61 C62 C63 C64 -3.0(9) . . . . ?
C67 C62 C63 C64 174.6(6) . . . . ?
F30 C90 C85 C86 179.7(5) . . . . ?
C89 C90 C85 C86 -1.0(8) . . . . ?
F30 C90 C85 B2 -2.9(9) . . . . ?
C89 C90 C85 B2 176.3(5) . . . . ?
C87 C86 C85 C90 0.4(9) . . . . ?
F26 C86 C85 C90 -178.0(5) . . . . ?
C87 C86 C85 B2 -177.1(6) . . . . ?
F26 C86 C85 B2 4.5(8) . . . . ?
C41 C40 C45 F15 -179.0(5) . . . . ?
B1 C40 C45 F15 4.0(8) . . . . ?
C41 C40 C45 C44 1.5(8) . . . . ?
B1 C40 C45 C44 -175.6(5) . . . . ?
C3 N2 C1 N1 -0.1(6) . . . . ?
C16 N2 C1 N1 176.7(5) . . . . ?
C3 N2 C1 S1 -173.5(4) . . . . ?
C16 N2 C1 S1 3.2(8) . . . . ?
C2 N1 C1 N2 -0.6(6) . . . . ?
C4 N1 C1 N2 179.0(4) . . . . ?
C2 N1 C1 S1 172.7(4) . . . . ?
C4 N1 C1 S1 -7.7(7) . . . . ?
S2 S1 C1 N2 -75.7(5) . . . . ?
S2 S1 C1 N1 112.1(5) . . . . ?
F27 C87 C88 F28 1.6(9) . . . . ?
C86 C87 C88 F28 179.8(5) . . . . ?
F27 C87 C88 C89 -179.0(5) . . . . ?
C86 C87 C88 C89 -0.7(9) . . . . ?
F29 C89 C88 F28 -0.3(8) . . . . ?
C90 C89 C88 F28 179.6(5) . . . . ?
F29 C89 C88 C87 -179.8(5) . . . . ?
C90 C89 C88 C87 0.1(9) . . . . ?
C5 C4 C9 C8 0.9(8) . . . . ?
N1 C4 C9 C8 179.2(5) . . . . ?
C5 C4 C9 C13 178.9(5) . . . . ?
N1 C4 C9 C13 -2.8(8) . . . . ?
C14 C13 C9 C4 -162.2(6) . . . . ?
C15 C13 C9 C4 71.8(7) . . . . ?
C14 C13 C9 C8 15.7(8) . . . . ?
C15 C13 C9 C8 -110.3(6) . . . . ?
C35 C34 C39 F10 176.0(5) . . . . ?
B1 C34 C39 F10 -3.6(8) . . . . ?
C35 C34 C39 C38 -1.8(9) . . . . ?
B1 C34 C39 C38 178.7(5) . . . . ?
C9 C4 C5 C6 -1.5(8) . . . . ?
N1 C4 C5 C6 -179.8(5) . . . . ?
C9 C4 C5 C10 -178.7(5) . . . . ?
N1 C4 C5 C10 3.1(8) . . . . ?
C65 C66 C70 C71 -36.6(9) . . . . ?
C61 C66 C70 C71 147.2(6) . . . . ?
C65 C66 C70 C72 83.9(8) . . . . ?
C61 C66 C70 C72 -92.3(7) . . . . ?
C74 C73 C78 F20 177.1(6) . . . . ?
B2 C73 C78 F20 5.9(9) . . . . ?
C74 C73 C78 C77 2.3(9) . . . . ?
B2 C73 C78 C77 -169.0(6) . . . . ?
C78 C73 C74 F16 -176.2(6) . . . . ?
B2 C73 C74 F16 -4.5(9) . . . . ?
C78 C73 C74 C75 0.5(10) . . . . ?
B2 C73 C74 C75 172.2(6) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
C4 C9 C8 C7 0.2(8) . . . . ?
C13 C9 C8 C7 -177.8(6) . . . . ?
C59 C58 C54 C53 -101.7(7) . . . . ?
C60 C58 C54 C53 22.2(9) . . . . ?
C59 C58 C54 C49 78.9(8) . . . . ?
C60 C58 C54 C49 -157.2(6) . . . . ?
F10 C39 C38 F9 3.7(8) . . . . ?
C34 C39 C38 F9 -178.5(5) . . . . ?
F10 C39 C38 C37 -176.4(5) . . . . ?
C34 C39 C38 C37 1.4(9) . . . . ?
F8 C37 C38 F9 -1.1(9) . . . . ?
C36 C37 C38 F9 -179.2(5) . . . . ?
F8 C37 C38 C39 179.0(5) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C46 N4 C48 C47 2.0(7) . . . . ?
C61 N4 C48 C47 -179.3(5) . . . . ?
N3 C47 C48 N4 -2.4(6) . . . . ?
B2 C47 C48 N4 173.1(5) . . . . ?
F22 C81 C80 F21 2.9(9) . . . . ?
C82 C81 C80 F21 -175.4(6) . . . . ?
F22 C81 C80 C79 -179.8(6) . . . . ?
C82 C81 C80 C79 1.9(10) . . . . ?
C18 C19 C20 C21 -0.8(10) . . . . ?
C8 C7 C6 C5 0.0(10) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C10 C5 C6 C7 178.3(6) . . . . ?
C32 C33 C28 C29 -0.7(9) . . . . ?
F5 C33 C28 C29 -173.0(5) . . . . ?
C32 C33 C28 B1 172.1(6) . . . . ?
F5 C33 C28 B1 -0.2(8) . . . . ?
C4 C5 C10 C11 111.1(6) . . . . ?
C6 C5 C10 C11 -65.9(7) . . . . ?
C4 C5 C10 C12 -125.7(6) . . . . ?
C6 C5 C10 C12 57.2(7) . . . . ?
C33 C28 C29 F1 178.8(5) . . . . ?
B1 C28 C29 F1 6.5(9) . . . . ?
C33 C28 C29 C30 -1.4(9) . . . . ?
B1 C28 C29 C30 -173.7(5) . . . . ?
C17 C16 C21 C20 2.0(9) . . . . ?
N2 C16 C21 C20 178.0(5) . . . . ?
C17 C16 C21 C25 -176.4(6) . . . . ?
N2 C16 C21 C25 -0.4(9) . . . . ?
C19 C20 C21 C16 -0.3(9) . . . . ?
C19 C20 C21 C25 178.1(6) . . . . ?
F21 C80 C79 C84 176.5(6) . . . . ?
C81 C80 C79 C84 -0.7(10) . . . . ?
F21 C80 C79 B2 -1.5(9) . . . . ?
C81 C80 C79 B2 -178.6(6) . . . . ?
F1 C29 C30 F2 0.4(8) . . . . ?
C28 C29 C30 F2 -179.4(5) . . . . ?
F1 C29 C30 C31 -179.7(5) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C53 C54 C49 C50 -0.9(9) . . . . ?
C58 C54 C49 C50 178.5(6) . . . . ?
C53 C54 C49 N3 177.9(5) . . . . ?
C58 C54 C49 N3 -2.7(8) . . . . ?
C46 N3 C49 C54 -103.4(6) . . . . ?
C47 N3 C49 C54 75.7(8) . . . . ?
C46 N3 C49 C50 75.4(7) . . . . ?
C47 N3 C49 C50 -105.4(7) . . . . ?
F13 C43 C42 F12 -3.8(9) . . . . ?
C44 C43 C42 F12 178.1(5) . . . . ?
F13 C43 C42 C41 179.1(5) . . . . ?
C44 C43 C42 C41 1.0(9) . . . . ?
F11 C41 C42 F12 1.6(8) . . . . ?
C40 C41 C42 F12 -177.5(5) . . . . ?
F11 C41 C42 C43 178.6(5) . . . . ?
C40 C41 C42 C43 -0.4(9) . . . . ?
C80 C79 C84 F25 -179.4(6) . . . . ?
B2 C79 C84 F25 -1.6(10) . . . . ?
C80 C79 C84 C83 -0.7(9) . . . . ?
B2 C79 C84 C83 177.1(6) . . . . ?
F22 C81 C82 C83 179.9(6) . . . . ?
C80 C81 C82 C83 -1.8(10) . . . . ?
F22 C81 C82 F23 0.0(9) . . . . ?
C80 C81 C82 F23 178.3(6) . . . . ?
C61 C62 C67 C68 -130.1(6) . . . . ?
C63 C62 C67 C68 52.5(8) . . . . ?
C61 C62 C67 C69 108.3(7) . . . . ?
C63 C62 C67 C69 -69.1(8) . . . . ?
F5 C33 C32 F4 -6.6(9) . . . . ?
C28 C33 C32 F4 -179.1(6) . . . . ?
F5 C33 C32 C31 176.0(6) . . . . ?
C28 C33 C32 C31 3.5(10) . . . . ?
F20 C78 C77 F19 -0.3(8) . . . . ?
C73 C78 C77 F19 175.0(6) . . . . ?
F20 C78 C77 C76 -179.8(6) . . . . ?
C73 C78 C77 C76 -4.5(10) . . . . ?
C42 C43 C44 F14 179.3(5) . . . . ?
F13 C43 C44 F14 1.2(9) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
F13 C43 C44 C45 -178.5(5) . . . . ?
F15 C45 C44 F14 -0.2(8) . . . . ?
C40 C45 C44 F14 179.4(5) . . . . ?
F15 C45 C44 C43 179.5(5) . . . . ?
C40 C45 C44 C43 -0.9(9) . . . . ?
C16 C21 C25 C27 -130.8(6) . . . . ?
C20 C21 C25 C27 50.9(8) . . . . ?
C16 C21 C25 C26 106.9(7) . . . . ?
C20 C21 C25 C26 -71.4(7) . . . . ?
C54 C49 C50 C51 1.0(9) . . . . ?
N3 C49 C50 C51 -177.8(6) . . . . ?
C54 C49 C50 C55 -178.4(6) . . . . ?
N3 C49 C50 C55 2.8(9) . . . . ?
C56 C55 C50 C51 54.8(8) . . . . ?
C57 C55 C50 C51 -65.7(8) . . . . ?
C56 C55 C50 C49 -125.8(6) . . . . ?
C57 C55 C50 C49 113.6(7) . . . . ?
F6 C35 C36 F7 -1.6(8) . . . . ?
C34 C35 C36 F7 -179.7(5) . . . . ?
F6 C35 C36 C37 -179.6(5) . . . . ?
C34 C35 C36 C37 2.3(9) . . . . ?
F8 C37 C36 F7 1.1(9) . . . . ?
C38 C37 C36 F7 179.3(5) . . . . ?
F8 C37 C36 C35 179.2(5) . . . . ?
C38 C37 C36 C35 -2.7(9) . . . . ?
C20 C19 C18 C17 0.2(9) . . . . ?
C16 C17 C18 C19 1.4(8) . . . . ?
C22 C17 C18 C19 -175.1(5) . . . . ?
F16 C74 C75 F17 -4.6(9) . . . . ?
C73 C74 C75 F17 178.6(6) . . . . ?
F16 C74 C75 C76 175.8(6) . . . . ?
C73 C74 C75 C76 -1.0(11) . . . . ?
C49 C54 C53 C52 1.8(10) . . . . ?
C58 C54 C53 C52 -177.6(7) . . . . ?
C54 C53 C52 C51 -2.7(11) . . . . ?
C49 C50 C51 C52 -1.9(10) . . . . ?
C55 C50 C51 C52 177.5(7) . . . . ?
C53 C52 C51 C50 2.8(11) . . . . ?
C80 C79 B2 C85 76.7(7) . . . . ?
C84 C79 B2 C85 -101.0(7) . . . . ?
C80 C79 B2 C47 -172.7(6) . . . . ?
C84 C79 B2 C47 9.6(9) . . . . ?
C80 C79 B2 C73 -45.7(7) . . . . ?
C84 C79 B2 C73 136.6(6) . . . . ?
C90 C85 B2 C79 -5.1(8) . . . . ?
C86 C85 B2 C79 172.0(5) . . . . ?
C90 C85 B2 C47 -121.7(6) . . . . ?
C86 C85 B2 C47 55.4(6) . . . . ?
C90 C85 B2 C73 112.3(6) . . . . ?
C86 C85 B2 C73 -70.6(7) . . . . ?
C48 C47 B2 C79 -88.8(7) . . . . ?
N3 C47 B2 C79 85.1(8) . . . . ?
C48 C47 B2 C85 28.2(7) . . . . ?
N3 C47 B2 C85 -157.9(6) . . . . ?
C48 C47 B2 C73 151.5(6) . . . . ?
N3 C47 B2 C73 -34.7(9) . . . . ?
C74 C73 B2 C79 -49.0(7) . . . . ?
C78 C73 B2 C79 121.7(6) . . . . ?
C74 C73 B2 C85 -169.8(6) . . . . ?
C78 C73 B2 C85 0.9(9) . . . . ?
C74 C73 B2 C47 73.6(8) . . . . ?
C78 C73 B2 C47 -115.7(7) . . . . ?
F4 C32 C31 F3 0.5(9) . . . . ?
C33 C32 C31 F3 177.9(6) . . . . ?
F4 C32 C31 C30 178.4(6) . . . . ?
C33 C32 C31 C30 -4.2(10) . . . . ?
F2 C30 C31 F3 0.2(9) . . . . ?
C29 C30 C31 F3 -179.8(5) . . . . ?
F2 C30 C31 C32 -177.7(6) . . . . ?
C29 C30 C31 C32 2.3(9) . . . . ?
F23 C82 C83 F24 -0.7(10) . . . . ?
C81 C82 C83 F24 179.5(6) . . . . ?
F23 C82 C83 C84 -179.6(6) . . . . ?
C81 C82 C83 C84 0.5(10) . . . . ?
F25 C84 C83 C82 179.6(6) . . . . ?
C79 C84 C83 C82 0.8(10) . . . . ?
F25 C84 C83 F24 0.6(9) . . . . ?
C79 C84 C83 F24 -178.2(6) . . . . ?
F17 C75 C76 F18 2.8(11) . . . . ?
C74 C75 C76 F18 -177.7(6) . . . . ?
F17 C75 C76 C77 179.1(6) . . . . ?
C74 C75 C76 C77 -1.4(11) . . . . ?
F19 C77 C76 C75 -175.6(6) . . . . ?
C78 C77 C76 C75 3.9(10) . . . . ?
F19 C77 C76 F18 0.8(10) . . . . ?
C78 C77 C76 F18 -179.7(6) . . . . ?
C45 C40 B1 C34 171.0(5) . . . . ?
C41 C40 B1 C34 -5.7(8) . . . . ?
C45 C40 B1 C28 -69.6(6) . . . . ?
C41 C40 B1 C28 113.7(6) . . . . ?
C45 C40 B1 C2 53.8(6) . . . . ?
C41 C40 B1 C2 -122.9(6) . . . . ?
C35 C34 B1 C40 -98.1(7) . . . . ?
C39 C34 B1 C40 81.5(6) . . . . ?
C35 C34 B1 C28 139.5(6) . . . . ?
C39 C34 B1 C28 -40.9(7) . . . . ?
C35 C34 B1 C2 13.8(8) . . . . ?
C39 C34 B1 C2 -166.6(5) . . . . ?
C29 C28 B1 C40 0.6(8) . . . . ?
C33 C28 B1 C40 -171.1(5) . . . . ?
C29 C28 B1 C34 123.0(6) . . . . ?
C33 C28 B1 C34 -48.6(7) . . . . ?
C29 C28 B1 C2 -114.6(6) . . . . ?
C33 C28 B1 C2 73.8(7) . . . . ?
C3 C2 B1 C40 27.6(7) . . . . ?
N1 C2 B1 C40 -157.2(6) . . . . ?
C3 C2 B1 C34 -90.9(6) . . . . ?
N1 C2 B1 C34 84.3(7) . . . . ?
C3 C2 B1 C28 148.5(5) . . . . ?
N1 C2 B1 C28 -36.3(9) . . . . ?
C301 O300 C304 C303 38.0(12) . . . . ?
C106 C105 C104 C103 -179.2(9) . . . . ?
C102 C103 C104 C105 -174.1(11) . . . . ?
O300 C304 C303 C302 -36.6(12) . . . . ?
C104 C103 C102 C101 -173.0(11) . . . . ?
C304 O300 C301 C302 -23.8(13) . . . . ?
C201 C202 C203 C204 167.1(11) . . . . ?
O300 C301 C302 C303 1.1(15) . . . . ?
C304 C303 C302 C301 20.5(14) . . . . ?
C206 C205 C204 C203 -178.4(11) . . . . ?
C202 C203 C204 C205 -176.7(11) . . . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.102

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

data_ph42ph2
_database_code_depnum_ccdc_archive 'CCDC 2013323'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT869_ph42ph2             
;
PROBLEM: ALERTS Related to the Use of SQUEEZE Suppressed
RESPONSE:  Residual electron density was removed with SQUEEZE. The 
used solvent for crystallization was toluene and there were several 
positions possible for the disordered molecule. Refinement with 
disorder models were insufficient due to the many positions, 
hence the removal of the electron density.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H70 B2 F30 N4 Se2'
_chemical_formula_sum            'C90 H70 B2 F30 N4 Se2'
_chemical_formula_weight         1957.04

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'
N N 0.0311 0.0180 '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                   11.08186(4)
_cell_length_b                   13.56275(5)
_cell_length_c                   15.67500(4)
_cell_angle_alpha                101.7487(2)
_cell_angle_beta                 108.1065(3)
_cell_angle_gamma                95.1486(3)
_cell_volume                     2162.535(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    79326
_cell_measurement_theta_min      3.0610
_cell_measurement_theta_max      77.4660

_exptl_crystal_description       irregular
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    2.074
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90726
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         77.484
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9039
_reflns_number_gt                8945
_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.
;

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 One methyl group from the isopropyl group adjacent to the borate moiety is 
 disordered and was refined over two position. No restrains were applied.

 One pentafluorophenyl moiety is disordered and was refined over two positions. 
 One ISOR restraint was applied.

 Residual electron density was removed with SQUEEZE. The used solvent for 
 crystallization was toluene and there were several positions possible for 
 the disordered molecule. Refinement with disorder models were insufficient 
 due to the many positions, hence the removal of the electron density.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.9781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9039
_refine_ls_number_parameters     672
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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
Se1 Se 0.52309(2) 0.93176(2) 0.53726(2) 0.03132(6) Uani 1 1 d . . . . .
F10 F 0.47450(11) 0.41261(8) 0.13746(7) 0.0356(2) Uani 1 1 d . . . . .
F9 F 0.66222(13) 0.30828(8) 0.18268(8) 0.0424(3) Uani 1 1 d . . . . .
F15 F 0.30567(12) 0.57609(9) 0.29064(7) 0.0423(3) Uani 1 1 d . . . . .
F14 F 0.08612(12) 0.45352(10) 0.20703(9) 0.0472(3) Uani 1 1 d . . . . .
F6 F 0.77065(13) 0.71994(9) 0.29809(10) 0.0506(3) Uani 1 1 d . . . . .
F11 F 0.36521(13) 0.55088(11) -0.00031(8) 0.0506(3) Uani 1 1 d . . . . .
F13 F -0.00371(13) 0.37856(11) 0.01978(9) 0.0571(4) Uani 1 1 d . . . . .
F8 F 0.90568(13) 0.40201(11) 0.28464(11) 0.0545(3) Uani 1 1 d . . . . .
N1 N 0.49037(13) 0.81006(10) 0.34347(9) 0.0219(3) Uani 1 1 d . . . . .
F5 F 0.3187(4) 0.7693(3) 0.1107(3) 0.0362(8) Uani 0.588(6) 1 d . U P A 2
F12 F 0.13338(14) 0.43955(14) -0.08227(9) 0.0656(4) Uani 1 1 d . . . . .
N2 N 0.56153(13) 0.74095(10) 0.45886(9) 0.0218(3) Uani 1 1 d . . . . .
F7 F 0.95772(13) 0.61021(12) 0.33803(12) 0.0645(4) Uani 1 1 d . . . . .
F1A F 0.6870(6) 0.6870(7) 0.1034(5) 0.0402(14) Uani 0.412(6) 1 d . U P A 1
C1 C 0.52056(15) 0.82486(11) 0.43578(11) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.36113(16) 0.66431(13) 0.52323(12) 0.0270(3) Uani 1 1 d . . . . .
H25 H 0.351759 0.690441 0.466654 0.032 Uiso 1 1 calc R U . . .
C16 C 0.59941(16) 0.72438(12) 0.55124(11) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.50248(16) 0.68803(12) 0.58238(11) 0.0242(3) Uani 1 1 d . . . . .
C2 C 0.51483(17) 0.71257(12) 0.30517(12) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.55877(17) 0.67312(13) 0.37952(12) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.584161 0.607846 0.377350 0.033 Uiso 1 1 calc R U . . .
C9 C 0.30851(18) 0.89130(13) 0.27382(11) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.52816(18) 0.95440(13) 0.27814(11) 0.0288(4) Uani 1 1 d . . . . .
C39 C 0.59141(19) 0.46857(13) 0.18827(12) 0.0302(4) Uani 1 1 d . . . . .
C34 C 0.60886(19) 0.57472(13) 0.21554(13) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.66757(19) 0.94026(14) 0.29615(13) 0.0330(4) Uani 1 1 d . . . . .
H10 H 0.667756 0.865107 0.279172 0.040 Uiso 1 1 calc R U . . .
C17 C 0.73074(17) 0.74282(13) 0.60312(13) 0.0294(4) Uani 1 1 d . . . . .
C19 C 0.67128(19) 0.68815(15) 0.72398(13) 0.0359(4) Uani 1 1 d . . . . .
H19 H 0.696225 0.675812 0.784078 0.043 Uiso 1 1 calc R U . . .
C4 C 0.44040(17) 0.88739(12) 0.29666(10) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.54253(18) 0.67103(14) 0.67104(12) 0.0305(4) Uani 1 1 d . . . . .
H20 H 0.480086 0.647247 0.695372 0.037 Uiso 1 1 calc R U . . .
F2A F 0.6697(7) 0.7979(5) -0.0185(4) 0.0682(18) Uani 0.412(6) 1 d . U P A 1
C18 C 0.76455(18) 0.72311(14) 0.69053(14) 0.0357(4) Uani 1 1 d . . . . .
H18 H 0.852759 0.733765 0.727733 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2717(2) 0.54446(14) 0.19717(12) 0.0334(4) Uani 1 1 d . . . . .
C38 C 0.6885(2) 0.41095(14) 0.21019(13) 0.0343(4) Uani 1 1 d . . . . .
C26 C 0.27791(19) 0.71757(17) 0.57367(15) 0.0403(4) Uani 1 1 d . . . . .
H26A H 0.278515 0.688321 0.626015 0.060 Uiso 1 1 calc R U . . .
H26B H 0.189447 0.707830 0.530871 0.060 Uiso 1 1 calc R U . . .
H26C H 0.312424 0.790706 0.596444 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2649(2) 0.96942(15) 0.23278(13) 0.0378(4) Uani 1 1 d . . . . .
H8 H 0.176063 0.974787 0.215697 0.045 Uiso 1 1 calc R U . . .
C11 C 0.75425(19) 0.97994(15) 0.39742(13) 0.0356(4) Uani 1 1 d . . . . .
H11A H 0.762598 1.054456 0.415341 0.053 Uiso 1 1 calc R U . . .
H11B H 0.839474 0.960838 0.404875 0.053 Uiso 1 1 calc R U . . .
H11C H 0.716157 0.949915 0.436874 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1550(2) 0.47930(15) 0.15569(14) 0.0377(4) Uani 1 1 d . . . . .
C40 C 0.35085(19) 0.57495(14) 0.15068(12) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.3492(2) 1.03942(15) 0.21653(13) 0.0412(5) Uani 1 1 d . . . . .
H7 H 0.317763 1.093113 0.190040 0.049 Uiso 1 1 calc R U . . .
C22 C 0.83266(18) 0.78076(15) 0.56589(15) 0.0378(4) Uani 1 1 d . . . . .
H22 H 0.788687 0.808274 0.511805 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4781(2) 1.03194(14) 0.23839(12) 0.0365(4) Uani 1 1 d . . . . .
H6 H 0.533964 1.080378 0.226226 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8117(2) 0.45761(16) 0.26141(15) 0.0403(5) Uani 1 1 d . . . . .
C27 C 0.3142(2) 0.54880(15) 0.49184(16) 0.0424(5) Uani 1 1 d . . . . .
H27A H 0.368584 0.516019 0.459685 0.064 Uiso 1 1 calc R U . . .
H27B H 0.224875 0.534840 0.449792 0.064 Uiso 1 1 calc R U . . .
H27C H 0.319172 0.521663 0.545977 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2980(2) 0.53293(16) 0.05479(13) 0.0396(4) Uani 1 1 d . . . . .
F4A F 0.2621(8) 0.8657(4) -0.0071(3) 0.0736(18) Uani 0.412(6) 1 d . U P A 1
C35 C 0.7369(2) 0.61707(15) 0.26691(15) 0.0399(5) Uani 1 1 d . . . . .
F3A F 0.4595(9) 0.8927(4) -0.0740(3) 0.0789(19) Uani 0.412(6) 1 d . U P A 1
C36 C 0.8364(2) 0.56270(17) 0.28927(17) 0.0453(5) Uani 1 1 d . . . . .
C12 C 0.7291(2) 0.98775(18) 0.23557(15) 0.0470(5) Uani 1 1 d . . . . .
H12A H 0.670889 0.967870 0.171204 0.071 Uiso 1 1 calc R U . . .
H12B H 0.810817 0.963409 0.239257 0.071 Uiso 1 1 calc R U . . .
H12C H 0.745038 1.062295 0.257547 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1096(2) 0.44167(17) 0.06151(15) 0.0440(5) Uani 1 1 d . . . . .
B1 B 0.4945(2) 0.64803(15) 0.19769(14) 0.0320(4) Uani 1 1 d . . . . .
C24 C 0.8973(2) 0.6944(2) 0.5319(2) 0.0579(7) Uani 1 1 d . . . . .
H24A H 0.942628 0.666800 0.583873 0.087 Uiso 1 1 calc R U . . .
H24B H 0.958900 0.720210 0.505101 0.087 Uiso 1 1 calc R U . . .
H24C H 0.831953 0.640284 0.484618 0.087 Uiso 1 1 calc R U . . .
C42 C 0.1809(2) 0.47081(18) 0.01070(14) 0.0459(5) Uani 1 1 d . . . . .
C23 C 0.9334(3) 0.8666(2) 0.6371(3) 0.0805(10) Uani 1 1 d . . . . .
H23A H 0.890621 0.919275 0.662779 0.121 Uiso 1 1 calc R U . . .
H23B H 0.988529 0.896330 0.607472 0.121 Uiso 1 1 calc R U . . .
H23C H 0.986077 0.839379 0.687007 0.121 Uiso 1 1 calc R U . . .
F5A F 0.2726(5) 0.7510(5) 0.1123(4) 0.0389(12) Uani 0.412(6) 1 d . U P A 1
F1 F 0.7280(5) 0.6795(6) 0.1232(5) 0.0600(14) Uani 0.588(6) 1 d . U P A 2
F2 F 0.7339(5) 0.7791(4) -0.0013(3) 0.0692(12) Uani 0.588(6) 1 d . U P A 2
F4 F 0.3400(5) 0.8846(3) -0.0035(2) 0.0707(11) Uani 0.588(6) 1 d . U P A 2
F3 F 0.5446(5) 0.8888(3) -0.0645(2) 0.0719(11) Uani 0.588(6) 1 d . U P A 2
C33A C 0.3750(4) 0.7661(3) 0.0883(3) 0.0339(13) Uani 0.412(6) 1 d G U P A 1
C28A C 0.4821(4) 0.7199(3) 0.1185(2) 0.0226(11) Uani 0.412(6) 1 d G U P A 1
C29A C 0.5826(4) 0.7313(3) 0.0841(2) 0.0223(10) Uani 0.412(6) 1 d G U P A 1
C30A C 0.5760(4) 0.7890(3) 0.0194(2) 0.0325(12) Uani 0.412(6) 1 d G U P A 1
C31A C 0.4689(5) 0.8353(3) -0.0108(2) 0.0399(13) Uani 0.412(6) 1 d G U P A 1
C32A C 0.3684(5) 0.8239(3) 0.0236(3) 0.0416(14) Uani 0.412(6) 1 d G U P A 1
C28 C 0.5264(3) 0.7237(2) 0.12703(18) 0.0286(9) Uani 0.588(6) 1 d G U P A 2
C29 C 0.6315(3) 0.7262(2) 0.0965(2) 0.0389(10) Uani 0.588(6) 1 d G U P A 2
C30 C 0.6373(3) 0.7810(2) 0.0316(2) 0.0411(10) Uani 0.588(6) 1 d G U P A 2
C31 C 0.5381(4) 0.83341(19) -0.00274(16) 0.0390(9) Uani 0.588(6) 1 d G U P A 2
C32 C 0.4330(3) 0.83096(19) 0.02783(17) 0.0386(9) Uani 0.588(6) 1 d G U P A 2
C33 C 0.4272(3) 0.7761(2) 0.09271(17) 0.0297(8) Uani 0.588(6) 1 d G U P A 2
C13 C 0.21358(18) 0.81312(15) 0.28846(13) 0.0354(4) Uani 1 1 d . . . . .
H13 H 0.265867 0.760049 0.307777 0.042 Uiso 0.52(3) 1 calc R U P B 3
H13A H 0.249762 0.748881 0.294175 0.042 Uiso 0.48(3) 1 calc R U P B 4
C14 C 0.1733(3) 0.8539(2) 0.37022(17) 0.0593(7) Uani 1 1 d . . . . .
H14A H 0.249639 0.876844 0.426054 0.089 Uiso 1 1 calc R U . . .
H14B H 0.115901 0.799879 0.378277 0.089 Uiso 1 1 calc R U . . .
H14C H 0.128012 0.911451 0.359643 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1078(12) 0.7557(11) 0.2027(6) 0.045(2) Uani 0.52(3) 1 d . . P B 3
H15A H 0.057347 0.803703 0.174459 0.067 Uiso 0.52(3) 1 calc R U P B 3
H15B H 0.051923 0.707266 0.218198 0.067 Uiso 0.52(3) 1 calc R U P B 3
H15C H 0.144541 0.718473 0.158949 0.067 Uiso 0.52(3) 1 calc R U P B 3
C15A C 0.0809(11) 0.7901(15) 0.2052(6) 0.050(2) Uani 0.48(3) 1 d . . P B 4
H15D H 0.039682 0.851132 0.207293 0.074 Uiso 0.48(3) 1 calc R U P B 4
H15E H 0.024282 0.733635 0.210556 0.074 Uiso 0.48(3) 1 calc R U P B 4
H15F H 0.096846 0.771418 0.146354 0.074 Uiso 0.48(3) 1 calc R U P B 4


_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
Se1 C1 1.9128(15) . ?
Se1 Se1 2.3939(3) 2_676 ?
F10 C39 1.351(2) . ?
F9 C38 1.347(2) . ?
F15 C45 1.358(2) . ?
F14 C44 1.342(2) . ?
F6 C35 1.357(2) . ?
F11 C41 1.347(2) . ?
F13 C43 1.344(3) . ?
F8 C37 1.343(2) . ?
N1 C1 1.347(2) . ?
N1 C2 1.423(2) . ?
N1 C4 1.453(2) . ?
F5 C33 1.317(3) . ?
F12 C42 1.346(2) . ?
N2 C1 1.338(2) . ?
N2 C3 1.378(2) . ?
N2 C16 1.447(2) . ?
F7 C36 1.346(3) . ?
F1A C29A 1.331(6) . ?
C25 C21 1.517(2) . ?
C25 C26 1.529(3) . ?
C25 C27 1.532(2) . ?
C16 C17 1.399(2) . ?
C16 C21 1.401(2) . ?
C21 C20 1.395(2) . ?
C2 C3 1.353(2) . ?
C2 B1 1.668(2) . ?
C9 C8 1.395(3) . ?
C9 C4 1.401(3) . ?
C9 C13 1.527(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.407(2) . ?
C5 C10 1.519(3) . ?
C39 C38 1.385(3) . ?
C39 C34 1.393(2) . ?
C34 C35 1.395(3) . ?
C34 B1 1.671(3) . ?
C10 C11 1.531(3) . ?
C10 C12 1.535(2) . ?
C17 C18 1.392(3) . ?
C17 C22 1.520(2) . ?
C19 C20 1.380(3) . ?
C19 C18 1.385(3) . ?
F2A C30A 1.355(6) . ?
C45 C44 1.384(3) . ?
C45 C40 1.388(3) . ?
C38 C37 1.366(3) . ?
C8 C7 1.388(3) . ?
C44 C43 1.371(3) . ?
C40 C41 1.404(3) . ?
C40 B1 1.658(3) . ?
C7 C6 1.380(3) . ?
C22 C24 1.518(3) . ?
C22 C23 1.520(3) . ?
C37 C36 1.378(3) . ?
C41 C42 1.371(3) . ?
F4A C32A 1.349(6) . ?
C35 C36 1.376(3) . ?
F3A C31A 1.365(5) . ?
C43 C42 1.370(3) . ?
B1 C28A 1.709(3) . ?
B1 C28 1.746(3) . ?
F5A C33A 1.314(5) . ?
F1 C29 1.292(5) . ?
F2 C30 1.324(4) . ?
F4 C32 1.341(4) . ?
F3 C31 1.356(4) . ?
C33A C28A 1.3900 . ?
C33A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C13 C15 1.489(8) . ?
C13 C14 1.503(3) . ?
C13 C15A 1.588(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Se1 101.11(5) . 2_676 ?
C1 N1 C2 109.96(13) . . ?
C1 N1 C4 121.13(13) . . ?
C2 N1 C4 128.91(13) . . ?
C1 N2 C3 108.20(13) . . ?
C1 N2 C16 125.43(13) . . ?
C3 N2 C16 126.36(13) . . ?
N2 C1 N1 107.82(13) . . ?
N2 C1 Se1 115.06(11) . . ?
N1 C1 Se1 137.10(12) . . ?
C21 C25 C26 111.79(15) . . ?
C21 C25 C27 110.71(14) . . ?
C26 C25 C27 110.64(16) . . ?
C17 C16 C21 123.89(15) . . ?
C17 C16 N2 118.12(14) . . ?
C21 C16 N2 117.96(14) . . ?
C20 C21 C16 116.47(15) . . ?
C20 C21 C25 120.59(15) . . ?
C16 C21 C25 122.91(14) . . ?
C3 C2 N1 103.56(14) . . ?
C3 C2 B1 122.63(15) . . ?
N1 C2 B1 133.76(15) . . ?
C2 C3 N2 110.45(14) . . ?
C8 C9 C4 116.52(17) . . ?
C8 C9 C13 120.22(18) . . ?
C4 C9 C13 123.22(16) . . ?
C6 C5 C4 116.10(18) . . ?
C6 C5 C10 122.01(16) . . ?
C4 C5 C10 121.83(15) . . ?
F10 C39 C38 114.02(16) . . ?
F10 C39 C34 121.51(17) . . ?
C38 C39 C34 124.47(19) . . ?
C39 C34 C35 112.03(18) . . ?
C39 C34 B1 126.78(17) . . ?
C35 C34 B1 121.09(16) . . ?
C5 C10 C11 114.26(15) . . ?
C5 C10 C12 112.89(17) . . ?
C11 C10 C12 108.65(16) . . ?
C18 C17 C16 116.84(16) . . ?
C18 C17 C22 121.10(16) . . ?
C16 C17 C22 122.05(16) . . ?
C20 C19 C18 120.78(17) . . ?
C9 C4 C5 124.22(16) . . ?
C9 C4 N1 118.05(15) . . ?
C5 C4 N1 117.72(15) . . ?
C19 C20 C21 121.14(16) . . ?
C19 C18 C17 120.86(17) . . ?
F15 C45 C44 113.64(17) . . ?
F15 C45 C40 121.38(17) . . ?
C44 C45 C40 124.97(17) . . ?
F9 C38 C37 119.28(18) . . ?
F9 C38 C39 120.41(18) . . ?
C37 C38 C39 120.30(18) . . ?
C7 C8 C9 121.03(19) . . ?
F14 C44 C43 120.10(19) . . ?
F14 C44 C45 120.39(17) . . ?
C43 C44 C45 119.51(19) . . ?
C45 C40 C41 112.04(18) . . ?
C45 C40 B1 126.74(16) . . ?
C41 C40 B1 121.18(17) . . ?
C6 C7 C8 120.77(18) . . ?
C24 C22 C17 111.26(16) . . ?
C24 C22 C23 110.0(2) . . ?
C17 C22 C23 112.2(2) . . ?
C7 C6 C5 121.29(18) . . ?
F8 C37 C38 120.54(19) . . ?
F8 C37 C36 121.1(2) . . ?
C38 C37 C36 118.35(19) . . ?
F11 C41 C42 115.42(17) . . ?
F11 C41 C40 119.76(19) . . ?
C42 C41 C40 124.80(19) . . ?
F6 C35 C36 115.11(19) . . ?
F6 C35 C34 119.56(18) . . ?
C36 C35 C34 125.33(18) . . ?
F7 C36 C35 121.3(2) . . ?
F7 C36 C37 119.2(2) . . ?
C35 C36 C37 119.5(2) . . ?
F13 C43 C42 120.71(19) . . ?
F13 C43 C44 120.5(2) . . ?
C42 C43 C44 118.8(2) . . ?
C40 B1 C2 110.46(14) . . ?
C40 B1 C34 109.65(14) . . ?
C2 B1 C34 102.10(15) . . ?
C40 B1 C28A 99.25(19) . . ?
C2 B1 C28A 115.63(18) . . ?
C34 B1 C28A 119.79(19) . . ?
C40 B1 C28 112.83(18) . . ?
C2 B1 C28 114.31(16) . . ?
C34 B1 C28 106.81(16) . . ?
F12 C42 C43 119.3(2) . . ?
F12 C42 C41 120.9(2) . . ?
C43 C42 C41 119.82(19) . . ?
F5A C33A C28A 122.7(4) . . ?
F5A C33A C32A 117.1(4) . . ?
C28A C33A C32A 120.0 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A B1 118.3(2) . . ?
C33A C28A B1 121.7(2) . . ?
F1A C29A C28A 126.0(4) . . ?
F1A C29A C30A 113.9(4) . . ?
C28A C29A C30A 120.0 . . ?
F2A C30A C31A 118.5(4) . . ?
F2A C30A C29A 121.4(4) . . ?
C31A C30A C29A 120.0 . . ?
F3A C31A C32A 118.5(4) . . ?
F3A C31A C30A 121.5(4) . . ?
C32A C31A C30A 120.0 . . ?
F4A C32A C31A 120.7(4) . . ?
F4A C32A C33A 119.3(4) . . ?
C31A C32A C33A 120.0 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 B1 126.11(17) . . ?
C33 C28 B1 113.51(17) . . ?
F1 C29 C30 115.0(4) . . ?
F1 C29 C28 125.0(4) . . ?
C30 C29 C28 120.0 . . ?
F2 C30 C29 120.1(3) . . ?
F2 C30 C31 119.8(3) . . ?
C29 C30 C31 120.0 . . ?
F3 C31 C32 119.8(3) . . ?
F3 C31 C30 120.2(3) . . ?
C32 C31 C30 120.0 . . ?
F4 C32 C31 119.4(2) . . ?
F4 C32 C33 120.5(2) . . ?
C31 C32 C33 120.0 . . ?
F5 C33 C32 115.9(2) . . ?
F5 C33 C28 123.7(2) . . ?
C32 C33 C28 120.0 . . ?
C15 C13 C14 115.6(6) . . ?
C15 C13 C9 114.8(4) . . ?
C14 C13 C9 112.80(16) . . ?
C14 C13 C15A 102.0(6) . . ?
C9 C13 C15A 109.7(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
C3 N2 C1 N1 0.97(18) . . . . ?
C16 N2 C1 N1 -177.87(14) . . . . ?
C3 N2 C1 Se1 -177.71(11) . . . . ?
C16 N2 C1 Se1 3.5(2) . . . . ?
C2 N1 C1 N2 -0.93(18) . . . . ?
C4 N1 C1 N2 178.92(14) . . . . ?
C2 N1 C1 Se1 177.30(13) . . . . ?
C4 N1 C1 Se1 -2.8(2) . . . . ?
C1 N2 C16 C17 -98.07(19) . . . . ?
C3 N2 C16 C17 83.3(2) . . . . ?
C1 N2 C16 C21 83.7(2) . . . . ?
C3 N2 C16 C21 -94.9(2) . . . . ?
C17 C16 C21 C20 0.7(2) . . . . ?
N2 C16 C21 C20 178.80(14) . . . . ?
C17 C16 C21 C25 -177.30(16) . . . . ?
N2 C16 C21 C25 0.8(2) . . . . ?
C26 C25 C21 C20 54.1(2) . . . . ?
C27 C25 C21 C20 -69.7(2) . . . . ?
C26 C25 C21 C16 -128.01(17) . . . . ?
C27 C25 C21 C16 108.15(19) . . . . ?
C1 N1 C2 C3 0.52(18) . . . . ?
C4 N1 C2 C3 -179.32(16) . . . . ?
C1 N1 C2 B1 177.89(18) . . . . ?
C4 N1 C2 B1 -1.9(3) . . . . ?
N1 C2 C3 N2 0.08(19) . . . . ?
B1 C2 C3 N2 -177.67(15) . . . . ?
C1 N2 C3 C2 -0.66(19) . . . . ?
C16 N2 C3 C2 178.17(15) . . . . ?
F10 C39 C34 C35 -179.68(15) . . . . ?
C38 C39 C34 C35 0.8(2) . . . . ?
F10 C39 C34 B1 4.0(3) . . . . ?
C38 C39 C34 B1 -175.47(16) . . . . ?
C6 C5 C10 C11 102.73(19) . . . . ?
C4 C5 C10 C11 -80.2(2) . . . . ?
C6 C5 C10 C12 -22.1(2) . . . . ?
C4 C5 C10 C12 155.01(16) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
N2 C16 C17 C18 -178.00(15) . . . . ?
C21 C16 C17 C22 179.06(16) . . . . ?
N2 C16 C17 C22 0.9(2) . . . . ?
C8 C9 C4 C5 -2.1(2) . . . . ?
C13 C9 C4 C5 175.55(16) . . . . ?
C8 C9 C4 N1 177.14(14) . . . . ?
C13 C9 C4 N1 -5.2(2) . . . . ?
C6 C5 C4 C9 3.2(2) . . . . ?
C10 C5 C4 C9 -174.05(15) . . . . ?
C6 C5 C4 N1 -176.03(14) . . . . ?
C10 C5 C4 N1 6.7(2) . . . . ?
C1 N1 C4 C9 -82.71(19) . . . . ?
C2 N1 C4 C9 97.1(2) . . . . ?
C1 N1 C4 C5 96.57(18) . . . . ?
C2 N1 C4 C5 -83.6(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C16 C21 C20 C19 -0.8(3) . . . . ?
C25 C21 C20 C19 177.19(17) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C22 C17 C18 C19 -179.75(18) . . . . ?
F10 C39 C38 F9 -1.1(2) . . . . ?
C34 C39 C38 F9 178.39(15) . . . . ?
F10 C39 C38 C37 -179.94(15) . . . . ?
C34 C39 C38 C37 -0.4(3) . . . . ?
C4 C9 C8 C7 -0.4(3) . . . . ?
C13 C9 C8 C7 -178.16(17) . . . . ?
F15 C45 C44 F14 0.5(3) . . . . ?
C40 C45 C44 F14 179.25(17) . . . . ?
F15 C45 C44 C43 -179.91(18) . . . . ?
C40 C45 C44 C43 -1.2(3) . . . . ?
F15 C45 C40 C41 179.53(17) . . . . ?
C44 C45 C40 C41 0.9(3) . . . . ?
F15 C45 C40 B1 1.9(3) . . . . ?
C44 C45 C40 B1 -176.72(18) . . . . ?
C9 C8 C7 C6 1.7(3) . . . . ?
C18 C17 C22 C24 77.7(3) . . . . ?
C16 C17 C22 C24 -101.2(2) . . . . ?
C18 C17 C22 C23 -45.9(3) . . . . ?
C16 C17 C22 C23 135.2(2) . . . . ?
C8 C7 C6 C5 -0.5(3) . . . . ?
C4 C5 C6 C7 -1.8(2) . . . . ?
C10 C5 C6 C7 175.42(16) . . . . ?
F9 C38 C37 F8 -0.3(3) . . . . ?
C39 C38 C37 F8 178.47(16) . . . . ?
F9 C38 C37 C36 -179.65(17) . . . . ?
C39 C38 C37 C36 -0.8(3) . . . . ?
C45 C40 C41 F11 -176.87(17) . . . . ?
B1 C40 C41 F11 0.9(3) . . . . ?
C45 C40 C41 C42 1.4(3) . . . . ?
B1 C40 C41 C42 179.11(19) . . . . ?
C39 C34 C35 F6 179.34(16) . . . . ?
B1 C34 C35 F6 -4.1(3) . . . . ?
C39 C34 C35 C36 0.0(3) . . . . ?
B1 C34 C35 C36 176.50(18) . . . . ?
F6 C35 C36 F7 -0.5(3) . . . . ?
C34 C35 C36 F7 178.94(19) . . . . ?
F6 C35 C36 C37 179.44(18) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
F8 C37 C36 F7 2.2(3) . . . . ?
C38 C37 C36 F7 -178.53(18) . . . . ?
F8 C37 C36 C35 -177.74(18) . . . . ?
C38 C37 C36 C35 1.6(3) . . . . ?
F14 C44 C43 F13 -0.2(3) . . . . ?
C45 C44 C43 F13 -179.79(18) . . . . ?
F14 C44 C43 C42 178.82(19) . . . . ?
C45 C44 C43 C42 -0.8(3) . . . . ?
C45 C40 B1 C2 -18.4(2) . . . . ?
C41 C40 B1 C2 164.17(17) . . . . ?
C45 C40 B1 C34 93.3(2) . . . . ?
C41 C40 B1 C34 -84.1(2) . . . . ?
C45 C40 B1 C28A -140.3(2) . . . . ?
C41 C40 B1 C28A 42.3(2) . . . . ?
C45 C40 B1 C28 -147.76(19) . . . . ?
C41 C40 B1 C28 34.8(2) . . . . ?
C3 C2 B1 C40 85.8(2) . . . . ?
N1 C2 B1 C40 -91.2(2) . . . . ?
C3 C2 B1 C34 -30.7(2) . . . . ?
N1 C2 B1 C34 152.30(18) . . . . ?
C3 C2 B1 C28A -162.5(2) . . . . ?
N1 C2 B1 C28A 20.5(3) . . . . ?
C3 C2 B1 C28 -145.65(19) . . . . ?
N1 C2 B1 C28 37.4(3) . . . . ?
C39 C34 B1 C40 5.7(2) . . . . ?
C35 C34 B1 C40 -170.30(16) . . . . ?
C39 C34 B1 C2 122.83(18) . . . . ?
C35 C34 B1 C2 -53.2(2) . . . . ?
C39 C34 B1 C28A -107.9(2) . . . . ?
C35 C34 B1 C28A 76.1(3) . . . . ?
C39 C34 B1 C28 -116.9(2) . . . . ?
C35 C34 B1 C28 67.1(2) . . . . ?
F13 C43 C42 F12 3.2(3) . . . . ?
C44 C43 C42 F12 -175.8(2) . . . . ?
F13 C43 C42 C41 -178.1(2) . . . . ?
C44 C43 C42 C41 2.9(3) . . . . ?
F11 C41 C42 F12 -6.4(3) . . . . ?
C40 C41 C42 F12 175.3(2) . . . . ?
F11 C41 C42 C43 175.0(2) . . . . ?
C40 C41 C42 C43 -3.3(3) . . . . ?
F5A C33A C28A C29A 174.1(5) . . . . ?
C32A C33A C28A C29A 0.0 . . . . ?
F5A C33A C28A B1 -5.8(4) . . . . ?
C32A C33A C28A B1 -179.9(3) . . . . ?
C40 B1 C28A C29A -131.6(2) . . . . ?
C2 B1 C28A C29A 110.3(2) . . . . ?
C34 B1 C28A C29A -12.5(3) . . . . ?
C40 B1 C28A C33A 48.3(2) . . . . ?
C2 B1 C28A C33A -69.8(3) . . . . ?
C34 B1 C28A C33A 167.37(19) . . . . ?
C33A C28A C29A F1A -176.3(5) . . . . ?
B1 C28A C29A F1A 3.6(5) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
B1 C28A C29A C30A 179.9(3) . . . . ?
F1A C29A C30A F2A -0.3(5) . . . . ?
C28A C29A C30A F2A -177.0(4) . . . . ?
F1A C29A C30A C31A 176.7(5) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
F2A C30A C31A F3A -3.0(5) . . . . ?
C29A C30A C31A F3A 179.9(4) . . . . ?
F2A C30A C31A C32A 177.1(4) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
F3A C31A C32A F4A 2.1(5) . . . . ?
C30A C31A C32A F4A -178.0(4) . . . . ?
F3A C31A C32A C33A -179.9(4) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
F5A C33A C32A F4A 3.6(5) . . . . ?
C28A C33A C32A F4A 178.0(4) . . . . ?
F5A C33A C32A C31A -174.4(4) . . . . ?
C28A C33A C32A C31A 0.0 . . . . ?
C40 B1 C28 C29 -124.00(18) . . . . ?
C2 B1 C28 C29 108.68(19) . . . . ?
C34 B1 C28 C29 -3.4(2) . . . . ?
C40 B1 C28 C33 48.8(2) . . . . ?
C2 B1 C28 C33 -78.5(2) . . . . ?
C34 B1 C28 C33 169.36(15) . . . . ?
C33 C28 C29 F1 -179.3(5) . . . . ?
B1 C28 C29 F1 -7.0(5) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
B1 C28 C29 C30 172.4(2) . . . . ?
F1 C29 C30 F2 2.9(5) . . . . ?
C28 C29 C30 F2 -176.5(3) . . . . ?
F1 C29 C30 C31 179.4(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
F2 C30 C31 F3 -4.9(4) . . . . ?
C29 C30 C31 F3 178.6(3) . . . . ?
F2 C30 C31 C32 176.5(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
F3 C31 C32 F4 -0.8(3) . . . . ?
C30 C31 C32 F4 177.8(3) . . . . ?
F3 C31 C32 C33 -178.6(3) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
F4 C32 C33 F5 8.9(4) . . . . ?
C31 C32 C33 F5 -173.4(3) . . . . ?
F4 C32 C33 C28 -177.8(3) . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 F5 172.8(3) . . . . ?
B1 C28 C33 F5 -0.5(3) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
B1 C28 C33 C32 -173.3(2) . . . . ?
C8 C9 C13 C15 57.5(8) . . . . ?
C4 C9 C13 C15 -120.1(8) . . . . ?
C8 C9 C13 C14 -77.8(2) . . . . ?
C4 C9 C13 C14 104.6(2) . . . . ?
C8 C9 C13 C15A 35.1(8) . . . . ?
C4 C9 C13 C15A -142.4(8) . . . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.051





#=============================================================================
# end of cif data for "ph42ph2" (13A)
#=============================================================================


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

data_ph34ph
_database_code_depnum_ccdc_archive 'CCDC 2013328'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_ph34ph              
;
PROBLEM: Hirshfeld Test Diff
RESPONSE: Hirschfeld Test Differences are present between the atoms 
located in the coordinating THF and Et2O molecules at the Li atom. 
Those were restrained with ISOR 0.005
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H71 B F15 Li N2 O4 Te'
_chemical_formula_weight         1326.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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                   13.1800(4)
_cell_length_b                   14.5110(4)
_cell_length_c                   16.9900(4)
_cell_angle_alpha                100.740(2)
_cell_angle_beta                 103.210(2)
_cell_angle_gamma                92.730(2)
_cell_volume                     3094.17(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    71549
_cell_measurement_theta_min      3.8520
_cell_measurement_theta_max      76.1220

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    4.596
_shelx_estimated_absorpt_T_min   0.257
_shelx_estimated_absorpt_T_max   0.597
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            114871
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.460
_diffrn_reflns_theta_max         76.539
_diffrn_reflns_theta_full        67.680
_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 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12929
_reflns_number_gt                12721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as rigid bodies and allowed to 
 rotate around the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 Atoms in the Li coordinating THF and Et2O molecules were restrained with 
 ISOR 0.005 due to misshapen thermal ellipsoids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+3.3585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00034(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12929
_refine_ls_number_parameters     779
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_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
Te1 Te 0.80893(2) 0.65631(2) 0.83455(2) 0.02819(7) Uani 1 1 d . . . . .
F10 F 0.39707(13) 0.18305(11) 0.57697(9) 0.0327(3) Uani 1 1 d . . . . .
F1 F 0.75746(13) 0.22491(11) 0.81805(10) 0.0331(3) Uani 1 1 d . . . . .
F15 F 0.69844(13) 0.31634(11) 0.62122(10) 0.0333(3) Uani 1 1 d . . . . .
F6 F 0.43607(13) 0.40910(14) 0.82578(10) 0.0400(4) Uani 1 1 d . . . . .
F9 F 0.20224(13) 0.21892(13) 0.53064(10) 0.0390(4) Uani 1 1 d . . . . .
F11 F 0.49833(14) 0.08259(11) 0.69854(10) 0.0357(4) Uani 1 1 d . . . . .
F14 F 0.75536(17) 0.18403(14) 0.51617(12) 0.0486(5) Uani 1 1 d . . . . .
F5 F 0.40501(14) 0.22533(16) 0.84098(11) 0.0478(5) Uani 1 1 d . . . . .
F12 F 0.55220(16) -0.04760(12) 0.58831(12) 0.0460(4) Uani 1 1 d . . . . .
F8 F 0.11908(13) 0.35219(18) 0.62536(12) 0.0528(5) Uani 1 1 d . . . . .
F13 F 0.68615(18) -0.00003(14) 0.49760(13) 0.0542(5) Uani 1 1 d . . . . .
F7 F 0.24005(14) 0.44673(19) 0.77474(13) 0.0579(6) Uani 1 1 d . . . . .
F2 F 0.80367(18) 0.14250(15) 0.94625(13) 0.0532(5) Uani 1 1 d . . . . .
F4 F 0.45144(19) 0.13690(17) 0.96318(12) 0.0587(6) Uani 1 1 d . . . . .
N1 N 0.69903(15) 0.45109(14) 0.80011(12) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.62194(15) 0.53401(14) 0.71477(12) 0.0211(4) Uani 1 1 d . . . . .
F3 F 0.6514(2) 0.09462(17) 1.02088(13) 0.0637(6) Uani 1 1 d . . . . .
O2 O 0.91723(19) -0.05741(17) 0.73896(16) 0.0470(5) Uani 1 1 d . U . . .
O1 O 1.1146(2) 0.03529(19) 0.86081(16) 0.0519(6) Uani 1 1 d . U . . .
C3 C 0.56447(18) 0.44779(17) 0.69705(14) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.502136 0.429459 0.654623 0.027 Uiso 1 1 calc R U . . .
O4 O 1.0881(2) -0.18944(18) 0.71273(17) 0.0546(6) Uani 1 1 d . U . . .
O3 O 1.1433(2) 0.01635(19) 0.68926(18) 0.0562(6) Uani 1 1 d . U . . .
C16 C 0.59490(19) 0.60655(16) 0.66851(15) 0.0227(4) Uani 1 1 d . . . . .
C4 C 0.78046(18) 0.42848(17) 0.86489(15) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.60995(18) 0.39272(17) 0.74914(14) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.63187(19) 0.60450(17) 0.59716(15) 0.0242(5) Uani 1 1 d . . . . .
C1 C 0.70504(18) 0.53753(16) 0.77949(14) 0.0211(4) Uani 1 1 d . . . . .
C29 C 0.6794(2) 0.21114(19) 0.85514(17) 0.0320(5) Uani 1 1 d . . . . .
C9 C 0.87608(19) 0.40429(17) 0.84709(16) 0.0267(5) Uani 1 1 d . . . . .
C28 C 0.5809(2) 0.23818(19) 0.82463(16) 0.0296(5) Uani 1 1 d . . . . .
C40 C 0.5985(2) 0.20759(18) 0.67049(15) 0.0259(5) Uani 1 1 d . . . . .
C25 C 0.7074(2) 0.53543(18) 0.57246(16) 0.0273(5) Uani 1 1 d . . . . .
H25 H 0.712580 0.487899 0.608581 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4305(2) 0.29383(19) 0.70556(15) 0.0271(5) Uani 1 1 d . . . . .
C45 C 0.6619(2) 0.22705(18) 0.61950(16) 0.0282(5) Uani 1 1 d . . . . .
C39 C 0.3644(2) 0.24834(18) 0.63085(16) 0.0276(5) Uani 1 1 d . . . . .
C35 C 0.3819(2) 0.3601(2) 0.75147(16) 0.0332(6) Uani 1 1 d . . . . .
C10 C 0.6657(2) 0.4723(2) 0.96750(16) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.609688 0.466930 0.915622 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7632(2) 0.43577(18) 0.94432(15) 0.0267(5) Uani 1 1 d . . . . .
C17 C 0.5269(2) 0.67127(19) 0.69318(16) 0.0279(5) Uani 1 1 d . . . . .
C8 C 0.9534(2) 0.3842(2) 0.9111(2) 0.0355(6) Uani 1 1 d . . . . .
H8 H 1.018607 0.367569 0.900652 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5964(2) 0.67013(19) 0.54919(17) 0.0302(5) Uani 1 1 d . . . . .
H20 H 0.619902 0.671165 0.500465 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2607(2) 0.2666(2) 0.60403(16) 0.0322(6) Uani 1 1 d . . . . .
C41 C 0.5659(2) 0.11191(19) 0.65688(16) 0.0293(5) Uani 1 1 d . . . . .
C44 C 0.6927(2) 0.1594(2) 0.56297(18) 0.0349(6) Uani 1 1 d . . . . .
C7 C 0.9377(2) 0.3878(2) 0.9892(2) 0.0399(7) Uani 1 1 d . . . . .
H7 H 0.991083 0.372553 1.031460 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6692(2) 0.4826(2) 0.48280(19) 0.0383(6) Uani 1 1 d . . . . .
H26A H 0.598045 0.452952 0.473958 0.057 Uiso 1 1 calc R U . . .
H26B H 0.715936 0.434071 0.471160 0.057 Uiso 1 1 calc R U . . .
H26C H 0.669085 0.527050 0.445836 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5276(2) 0.73385(19) 0.57116(17) 0.0325(6) Uani 1 1 d . . . . .
H19 H 0.503539 0.777100 0.536973 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2801(2) 0.3808(3) 0.72671(19) 0.0393(7) Uani 1 1 d . . . . .
C13 C 0.8992(2) 0.40016(19) 0.76289(18) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.836299 0.417531 0.725118 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7055(3) 0.1653(2) 0.92079(19) 0.0415(7) Uani 1 1 d . . . . .
C6 C 0.8436(2) 0.4139(2) 1.00562(17) 0.0353(6) Uani 1 1 d . . . . .
H6 H 0.833497 0.416970 1.059616 0.042 Uiso 1 1 calc R U . . .
C33 C 0.5066(2) 0.2100(2) 0.86437(17) 0.0368(6) Uani 1 1 d . . . . .
C18 C 0.4940(2) 0.73475(19) 0.64238(17) 0.0323(5) Uani 1 1 d . . . . .
H18 H 0.447641 0.779378 0.657108 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2181(2) 0.3329(2) 0.65127(18) 0.0382(6) Uani 1 1 d . . . . .
C22 C 0.4881(3) 0.6712(2) 0.77074(18) 0.0399(7) Uani 1 1 d . . . . .
H22 H 0.525116 0.624164 0.800054 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9929(2) 0.4710(2) 0.7687(2) 0.0417(7) Uani 1 1 d . . . . .
H15A H 0.977290 0.534797 0.790325 0.063 Uiso 1 1 calc R U . . .
H15B H 1.005623 0.467940 0.713709 0.063 Uiso 1 1 calc R U . . .
H15C H 1.055294 0.455251 0.805797 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8168(2) 0.5858(2) 0.5869(2) 0.0395(6) Uani 1 1 d . . . . .
H27A H 0.813819 0.633015 0.552244 0.059 Uiso 1 1 calc R U . . .
H27B H 0.864986 0.539735 0.572574 0.059 Uiso 1 1 calc R U . . .
H27C H 0.841472 0.616852 0.645120 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5925(2) 0.04271(19) 0.60010(18) 0.0350(6) Uani 1 1 d . . . . .
C14 C 0.9218(3) 0.3005(2) 0.7255(2) 0.0407(7) Uani 1 1 d . . . . .
H14A H 0.987110 0.284631 0.758839 0.061 Uiso 1 1 calc R U . . .
H14B H 0.928494 0.298425 0.668900 0.061 Uiso 1 1 calc R U . . .
H14C H 0.864091 0.254941 0.724790 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6247(3) 0.4169(2) 1.02386(19) 0.0416(7) Uani 1 1 d . . . . .
H11A H 0.612185 0.349968 0.997596 0.062 Uiso 1 1 calc R U . . .
H11B H 0.559124 0.440274 1.033403 0.062 Uiso 1 1 calc R U . . .
H11C H 0.676639 0.425095 1.076724 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5288(3) 0.1622(2) 0.92913(18) 0.0441(8) Uani 1 1 d . . . . .
C12 C 0.6885(3) 0.5766(2) 1.0099(2) 0.0428(7) Uani 1 1 d . . . . .
H12A H 0.747231 0.583933 1.058568 0.064 Uiso 1 1 calc R U . . .
H12B H 0.626356 0.599080 1.026965 0.064 Uiso 1 1 calc R U . . .
H12C H 0.706517 0.613353 0.971333 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6577(3) 0.0658(2) 0.55285(18) 0.0375(6) Uani 1 1 d . . . . .
B1 B 0.5580(2) 0.2839(2) 0.74007(17) 0.0245(5) Uani 1 1 d . . . . .
C31 C 0.6282(3) 0.1404(2) 0.95784(19) 0.0462(8) Uani 1 1 d . . . . .
C24 C 0.3721(3) 0.6415(4) 0.7489(3) 0.0695(13) Uani 1 1 d . . . . .
H24A H 0.334012 0.687269 0.720866 0.104 Uiso 1 1 calc R U . . .
H24B H 0.349091 0.638624 0.799395 0.104 Uiso 1 1 calc R U . . .
H24C H 0.357779 0.579196 0.712226 0.104 Uiso 1 1 calc R U . . .
C201 C 0.8464(3) -0.1406(3) 0.6977(3) 0.0591(10) Uani 1 1 d . U . . .
H20A H 0.874115 -0.197089 0.716562 0.071 Uiso 1 1 calc R U . . .
H20B H 0.837368 -0.150352 0.637204 0.071 Uiso 1 1 calc R U . . .
C204 C 0.8541(3) 0.0161(3) 0.7638(3) 0.0645(11) Uani 1 1 d . U . . .
H20C H 0.828014 0.049304 0.718319 0.077 Uiso 1 1 calc R U . . .
H20D H 0.894471 0.062451 0.812611 0.077 Uiso 1 1 calc R U . . .
C401 C 1.0996(4) -0.2196(3) 0.8443(3) 0.0670(11) Uani 1 1 d . U . . .
H40A H 1.097165 -0.268490 0.876829 0.101 Uiso 1 1 calc R U . . .
H40B H 1.042934 -0.179334 0.849472 0.101 Uiso 1 1 calc R U . . .
H40C H 1.167140 -0.181370 0.864839 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5141(4) 0.7679(3) 0.8289(3) 0.0721(13) Uani 1 1 d . . . . .
H23A H 0.588845 0.787585 0.838629 0.108 Uiso 1 1 calc R U . . .
H23B H 0.497305 0.763928 0.881546 0.108 Uiso 1 1 calc R U . . .
H23C H 0.472844 0.813980 0.803810 0.108 Uiso 1 1 calc R U . . .
C202 C 0.7434(3) -0.1239(3) 0.7199(3) 0.0701(12) Uani 1 1 d . U . . .
H20E H 0.689501 -0.116122 0.671020 0.084 Uiso 1 1 calc R U . . .
H20F H 0.718604 -0.177399 0.741510 0.084 Uiso 1 1 calc R U . . .
C402 C 1.0871(3) -0.2643(3) 0.7569(3) 0.0591(9) Uani 1 1 d . U . . .
H40D H 1.145140 -0.303681 0.750483 0.071 Uiso 1 1 calc R U . . .
H40E H 1.020112 -0.304763 0.735746 0.071 Uiso 1 1 calc R U . . .
C203 C 0.7649(4) -0.0363(4) 0.7843(3) 0.0729(12) Uani 1 1 d . U . . .
H20G H 0.785795 -0.050310 0.840252 0.087 Uiso 1 1 calc R U . . .
H20H H 0.702941 0.000165 0.780611 0.087 Uiso 1 1 calc R U . . .
C302 C 1.2542(5) 0.0205(4) 0.6950(4) 0.0859(16) Uani 1 1 d . U . . .
H30A H 1.285070 0.086687 0.714984 0.103 Uiso 1 1 calc R U . . .
H30B H 1.266472 -0.001876 0.639543 0.103 Uiso 1 1 calc R U . . .
C304 C 0.9892(5) 0.0641(5) 0.6075(4) 0.0924(17) Uani 1 1 d . U . . .
H30C H 0.961675 0.080783 0.656656 0.139 Uiso 1 1 calc R U . . .
H30D H 0.964298 -0.001280 0.580022 0.139 Uiso 1 1 calc R U . . .
H30E H 0.964944 0.106038 0.569457 0.139 Uiso 1 1 calc R U . . .
C101 C 1.0829(5) 0.0279(4) 0.9359(3) 0.0801(14) Uani 1 1 d . U . . .
H10A H 1.128388 -0.011927 0.967400 0.096 Uiso 1 1 calc R U . . .
H10B H 1.009380 0.000406 0.923191 0.096 Uiso 1 1 calc R U . . .
C403 C 1.0531(5) -0.2256(4) 0.6209(4) 0.0925(17) Uani 1 1 d . U . . .
H40F H 0.979563 -0.252741 0.608825 0.111 Uiso 1 1 calc R U . . .
H40G H 1.052714 -0.170245 0.594483 0.111 Uiso 1 1 calc R U . . .
C301 C 1.3053(5) -0.0373(5) 0.7512(6) 0.120(3) Uani 1 1 d . U . . .
H30F H 1.266164 -0.040339 0.793374 0.180 Uiso 1 1 calc R U . . .
H30G H 1.376961 -0.009381 0.777873 0.180 Uiso 1 1 calc R U . . .
H30H H 1.307189 -0.101002 0.720115 0.180 Uiso 1 1 calc R U . . .
Li1 Li 1.0695(5) -0.0536(4) 0.7540(4) 0.0450(12) Uani 1 1 d . . . . .
C102 C 1.0950(6) 0.1278(4) 0.9839(4) 0.0951(17) Uani 1 1 d . U . . .
H10C H 1.025656 0.152358 0.980618 0.114 Uiso 1 1 calc R U . . .
H10D H 1.129418 0.130762 1.042676 0.114 Uiso 1 1 calc R U . . .
C303 C 1.0984(6) 0.0737(5) 0.6306(5) 0.106(2) Uani 1 1 d . U . . .
H30I H 1.122616 0.140652 0.655213 0.127 Uiso 1 1 calc R U . . .
H30J H 1.125165 0.056445 0.580432 0.127 Uiso 1 1 calc R U . . .
C104 C 1.1460(6) 0.1362(4) 0.8643(4) 0.0950(17) Uani 1 1 d . U . . .
H10E H 1.212897 0.143070 0.847840 0.114 Uiso 1 1 calc R U . . .
H10F H 1.091613 0.163333 0.827179 0.114 Uiso 1 1 calc R U . . .
C103 C 1.1574(7) 0.1816(5) 0.9479(5) 0.111(2) Uani 1 1 d . U . . .
H10G H 1.231698 0.186666 0.978342 0.133 Uiso 1 1 calc R U . . .
H10H H 1.134707 0.245947 0.950537 0.133 Uiso 1 1 calc R U . . .
C404 C 1.1049(9) -0.2889(6) 0.5830(5) 0.136(3) Uani 1 1 d . U . . .
H40H H 1.094472 -0.349295 0.599308 0.204 Uiso 1 1 calc R U . . .
H40I H 1.179676 -0.267334 0.598538 0.204 Uiso 1 1 calc R U . . .
H40J H 1.078645 -0.296795 0.523070 0.204 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
Te1 C1 2.076(2) . ?
F10 C39 1.348(3) . ?
F1 C29 1.349(3) . ?
F15 C45 1.353(3) . ?
F6 C35 1.347(3) . ?
F9 C38 1.347(3) . ?
F11 C41 1.356(3) . ?
F14 C44 1.349(3) . ?
F5 C33 1.349(4) . ?
F12 C42 1.352(3) . ?
F8 C37 1.339(3) . ?
F13 C43 1.339(3) . ?
F7 C36 1.347(4) . ?
F2 C30 1.344(4) . ?
F4 C32 1.350(4) . ?
N1 C1 1.367(3) . ?
N1 C2 1.419(3) . ?
N1 C4 1.449(3) . ?
N2 C1 1.354(3) . ?
N2 C3 1.376(3) . ?
N2 C16 1.438(3) . ?
F3 C31 1.347(3) . ?
O2 C204 1.444(5) . ?
O2 C201 1.449(4) . ?
O2 Li1 1.961(7) . ?
O1 C101 1.451(6) . ?
O1 C104 1.489(6) . ?
O1 Li1 1.968(6) . ?
C3 C2 1.359(3) . ?
O4 C402 1.432(5) . ?
O4 C403 1.504(7) . ?
O4 Li1 2.012(6) . ?
O3 C302 1.440(6) . ?
O3 C303 1.457(7) . ?
O3 Li1 1.999(6) . ?
C16 C21 1.402(3) . ?
C16 C17 1.402(3) . ?
C4 C5 1.405(3) . ?
C4 C9 1.407(3) . ?
C2 B1 1.657(4) . ?
C21 C20 1.395(4) . ?
C21 C25 1.517(3) . ?
C29 C28 1.387(4) . ?
C29 C30 1.389(4) . ?
C9 C8 1.395(4) . ?
C9 C13 1.521(4) . ?
C28 C33 1.397(4) . ?
C28 B1 1.665(4) . ?
C40 C45 1.389(4) . ?
C40 C41 1.394(4) . ?
C40 B1 1.663(4) . ?
C25 C26 1.529(4) . ?
C25 C27 1.530(4) . ?
C34 C39 1.391(4) . ?
C34 C35 1.397(4) . ?
C34 B1 1.670(4) . ?
C45 C44 1.384(4) . ?
C39 C38 1.393(4) . ?
C35 C36 1.377(4) . ?
C10 C5 1.518(4) . ?
C10 C11 1.528(4) . ?
C10 C12 1.533(4) . ?
C5 C6 1.400(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.518(4) . ?
C8 C7 1.381(5) . ?
C20 C19 1.387(4) . ?
C38 C37 1.363(4) . ?
C41 C42 1.375(4) . ?
C44 C43 1.381(4) . ?
C7 C6 1.386(5) . ?
C19 C18 1.379(4) . ?
C36 C37 1.389(4) . ?
C13 C14 1.539(4) . ?
C13 C15 1.541(4) . ?
C30 C31 1.382(5) . ?
C33 C32 1.390(4) . ?
C22 C24 1.511(5) . ?
C22 C23 1.531(5) . ?
C42 C43 1.373(5) . ?
C32 C31 1.364(6) . ?
C201 C202 1.508(7) . ?
C204 C203 1.511(6) . ?
C401 C402 1.474(6) . ?
C202 C203 1.483(7) . ?
C302 C301 1.459(9) . ?
C304 C303 1.395(9) . ?
C101 C102 1.507(7) . ?
C403 C404 1.329(10) . ?
C102 C103 1.417(9) . ?
C104 C103 1.420(9) . ?

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 N1 C2 111.47(19) . . ?
C1 N1 C4 119.91(19) . . ?
C2 N1 C4 128.6(2) . . ?
C1 N2 C3 109.8(2) . . ?
C1 N2 C16 127.2(2) . . ?
C3 N2 C16 123.0(2) . . ?
C204 O2 C201 107.1(3) . . ?
C204 O2 Li1 129.5(3) . . ?
C201 O2 Li1 123.3(3) . . ?
C101 O1 C104 108.5(4) . . ?
C101 O1 Li1 126.2(3) . . ?
C104 O1 Li1 120.5(3) . . ?
C2 C3 N2 110.1(2) . . ?
C402 O4 C403 111.4(4) . . ?
C402 O4 Li1 126.5(3) . . ?
C403 O4 Li1 116.4(4) . . ?
C302 O3 C303 107.4(4) . . ?
C302 O3 Li1 124.8(3) . . ?
C303 O3 Li1 127.8(4) . . ?
C21 C16 C17 123.2(2) . . ?
C21 C16 N2 117.9(2) . . ?
C17 C16 N2 118.7(2) . . ?
C5 C4 C9 122.2(2) . . ?
C5 C4 N1 118.9(2) . . ?
C9 C4 N1 118.8(2) . . ?
C3 C2 N1 103.4(2) . . ?
C3 C2 B1 120.1(2) . . ?
N1 C2 B1 136.4(2) . . ?
C20 C21 C16 116.8(2) . . ?
C20 C21 C25 120.8(2) . . ?
C16 C21 C25 122.5(2) . . ?
N2 C1 N1 105.2(2) . . ?
N2 C1 Te1 124.26(17) . . ?
N1 C1 Te1 130.44(17) . . ?
F1 C29 C28 120.0(2) . . ?
F1 C29 C30 114.7(3) . . ?
C28 C29 C30 125.2(3) . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C13 119.0(2) . . ?
C4 C9 C13 123.6(2) . . ?
C29 C28 C33 112.7(3) . . ?
C29 C28 B1 119.9(2) . . ?
C33 C28 B1 126.7(3) . . ?
C45 C40 C41 112.6(2) . . ?
C45 C40 B1 127.6(2) . . ?
C41 C40 B1 119.8(2) . . ?
C21 C25 C26 112.0(2) . . ?
C21 C25 C27 110.7(2) . . ?
C26 C25 C27 110.4(2) . . ?
C39 C34 C35 112.8(2) . . ?
C39 C34 B1 127.8(2) . . ?
C35 C34 B1 119.1(2) . . ?
F15 C45 C44 114.2(2) . . ?
F15 C45 C40 121.5(2) . . ?
C44 C45 C40 124.3(2) . . ?
F10 C39 C34 122.0(2) . . ?
F10 C39 C38 114.0(2) . . ?
C34 C39 C38 124.0(3) . . ?
F6 C35 C36 115.5(3) . . ?
F6 C35 C34 119.6(2) . . ?
C36 C35 C34 124.9(3) . . ?
C5 C10 C11 112.9(2) . . ?
C5 C10 C12 109.8(2) . . ?
C11 C10 C12 109.3(2) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 119.1(2) . . ?
C4 C5 C10 123.2(2) . . ?
C18 C17 C16 117.2(2) . . ?
C18 C17 C22 121.0(2) . . ?
C16 C17 C22 121.8(2) . . ?
C7 C8 C9 121.8(3) . . ?
C19 C20 C21 121.4(2) . . ?
F9 C38 C37 119.6(3) . . ?
F9 C38 C39 119.9(3) . . ?
C37 C38 C39 120.4(3) . . ?
F11 C41 C42 115.4(2) . . ?
F11 C41 C40 119.5(2) . . ?
C42 C41 C40 125.0(3) . . ?
F14 C44 C43 119.2(3) . . ?
F14 C44 C45 120.7(3) . . ?
C43 C44 C45 120.0(3) . . ?
C8 C7 C6 119.6(3) . . ?
C18 C19 C20 120.3(2) . . ?
F7 C36 C35 120.8(3) . . ?
F7 C36 C37 119.7(3) . . ?
C35 C36 C37 119.5(3) . . ?
C9 C13 C14 111.5(2) . . ?
C9 C13 C15 110.8(2) . . ?
C14 C13 C15 109.5(2) . . ?
F2 C30 C31 120.3(3) . . ?
F2 C30 C29 120.7(3) . . ?
C31 C30 C29 118.9(3) . . ?
C7 C6 C5 121.4(3) . . ?
F5 C33 C32 114.1(3) . . ?
F5 C33 C28 121.9(3) . . ?
C32 C33 C28 124.0(3) . . ?
C19 C18 C17 121.1(3) . . ?
F8 C37 C38 120.9(3) . . ?
F8 C37 C36 120.7(3) . . ?
C38 C37 C36 118.4(3) . . ?
C24 C22 C17 110.6(3) . . ?
C24 C22 C23 111.2(3) . . ?
C17 C22 C23 110.9(3) . . ?
F12 C42 C43 119.5(3) . . ?
F12 C42 C41 120.6(3) . . ?
C43 C42 C41 119.9(3) . . ?
F4 C32 C31 120.0(3) . . ?
F4 C32 C33 119.8(3) . . ?
C31 C32 C33 120.2(3) . . ?
F13 C43 C42 121.4(3) . . ?
F13 C43 C44 120.4(3) . . ?
C42 C43 C44 118.1(3) . . ?
C2 B1 C40 111.78(19) . . ?
C2 B1 C28 117.2(2) . . ?
C40 B1 C28 104.9(2) . . ?
C2 B1 C34 101.9(2) . . ?
C40 B1 C34 109.5(2) . . ?
C28 B1 C34 111.5(2) . . ?
F3 C31 C32 121.1(3) . . ?
F3 C31 C30 120.0(3) . . ?
C32 C31 C30 118.9(3) . . ?
O2 C201 C202 106.6(3) . . ?
O2 C204 C203 103.6(4) . . ?
C203 C202 C201 105.3(3) . . ?
O4 C402 C401 106.6(3) . . ?
C202 C203 C204 102.7(4) . . ?
O3 C302 C301 111.0(4) . . ?
O1 C101 C102 104.6(4) . . ?
C404 C403 O4 120.5(7) . . ?
O2 Li1 O1 99.8(3) . . ?
O2 Li1 O3 121.4(3) . . ?
O1 Li1 O3 97.8(3) . . ?
O2 Li1 O4 101.7(3) . . ?
O1 Li1 O4 135.0(4) . . ?
O3 Li1 O4 103.9(3) . . ?
C103 C102 C101 106.8(5) . . ?
C304 C303 O3 114.3(5) . . ?
C103 C104 O1 105.3(5) . . ?
C102 C103 C104 108.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C3 C2 -1.0(3) . . . . ?
C16 N2 C3 C2 178.2(2) . . . . ?
C1 N2 C16 C21 92.8(3) . . . . ?
C3 N2 C16 C21 -86.3(3) . . . . ?
C1 N2 C16 C17 -91.9(3) . . . . ?
C3 N2 C16 C17 89.0(3) . . . . ?
C1 N1 C4 C5 99.2(3) . . . . ?
C2 N1 C4 C5 -83.5(3) . . . . ?
C1 N1 C4 C9 -77.8(3) . . . . ?
C2 N1 C4 C9 99.5(3) . . . . ?
N2 C3 C2 N1 0.1(2) . . . . ?
N2 C3 C2 B1 -178.72(19) . . . . ?
C1 N1 C2 C3 0.7(2) . . . . ?
C4 N1 C2 C3 -176.8(2) . . . . ?
C1 N1 C2 B1 179.3(2) . . . . ?
C4 N1 C2 B1 1.8(4) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
N2 C16 C21 C20 174.1(2) . . . . ?
C17 C16 C21 C25 178.5(2) . . . . ?
N2 C16 C21 C25 -6.4(3) . . . . ?
C3 N2 C1 N1 1.3(2) . . . . ?
C16 N2 C1 N1 -177.8(2) . . . . ?
C3 N2 C1 Te1 -175.46(16) . . . . ?
C16 N2 C1 Te1 5.4(3) . . . . ?
C2 N1 C1 N2 -1.3(2) . . . . ?
C4 N1 C1 N2 176.44(19) . . . . ?
C2 N1 C1 Te1 175.25(16) . . . . ?
C4 N1 C1 Te1 -7.0(3) . . . . ?
C5 C4 C9 C8 2.2(4) . . . . ?
N1 C4 C9 C8 179.1(2) . . . . ?
C5 C4 C9 C13 -177.1(2) . . . . ?
N1 C4 C9 C13 -0.2(4) . . . . ?
F1 C29 C28 C33 173.5(2) . . . . ?
C30 C29 C28 C33 -3.2(4) . . . . ?
F1 C29 C28 B1 2.3(4) . . . . ?
C30 C29 C28 B1 -174.4(3) . . . . ?
C20 C21 C25 C26 -51.4(3) . . . . ?
C16 C21 C25 C26 129.1(3) . . . . ?
C20 C21 C25 C27 72.3(3) . . . . ?
C16 C21 C25 C27 -107.2(3) . . . . ?
C41 C40 C45 F15 177.5(2) . . . . ?
B1 C40 C45 F15 -0.7(4) . . . . ?
C41 C40 C45 C44 -1.9(4) . . . . ?
B1 C40 C45 C44 179.8(3) . . . . ?
C35 C34 C39 F10 178.8(2) . . . . ?
B1 C34 C39 F10 4.2(4) . . . . ?
C35 C34 C39 C38 0.1(4) . . . . ?
B1 C34 C39 C38 -174.6(2) . . . . ?
C39 C34 C35 F6 179.3(2) . . . . ?
B1 C34 C35 F6 -5.6(4) . . . . ?
C39 C34 C35 C36 -0.8(4) . . . . ?
B1 C34 C35 C36 174.3(3) . . . . ?
C9 C4 C5 C6 -2.8(4) . . . . ?
N1 C4 C5 C6 -179.7(2) . . . . ?
C9 C4 C5 C10 172.9(2) . . . . ?
N1 C4 C5 C10 -4.0(4) . . . . ?
C11 C10 C5 C6 -44.5(3) . . . . ?
C12 C10 C5 C6 77.8(3) . . . . ?
C11 C10 C5 C4 139.9(3) . . . . ?
C12 C10 C5 C4 -97.8(3) . . . . ?
C21 C16 C17 C18 1.3(4) . . . . ?
N2 C16 C17 C18 -173.8(2) . . . . ?
C21 C16 C17 C22 179.8(3) . . . . ?
N2 C16 C17 C22 4.8(4) . . . . ?
C4 C9 C8 C7 -0.1(4) . . . . ?
C13 C9 C8 C7 179.2(3) . . . . ?
C16 C21 C20 C19 -0.3(4) . . . . ?
C25 C21 C20 C19 -179.8(2) . . . . ?
F10 C39 C38 F9 1.3(3) . . . . ?
C34 C39 C38 F9 -179.9(2) . . . . ?
F10 C39 C38 C37 -178.2(2) . . . . ?
C34 C39 C38 C37 0.6(4) . . . . ?
C45 C40 C41 F11 -176.1(2) . . . . ?
B1 C40 C41 F11 2.3(4) . . . . ?
C45 C40 C41 C42 0.3(4) . . . . ?
B1 C40 C41 C42 178.7(3) . . . . ?
F15 C45 C44 F14 1.1(4) . . . . ?
C40 C45 C44 F14 -179.4(3) . . . . ?
F15 C45 C44 C43 -177.6(3) . . . . ?
C40 C45 C44 C43 1.9(5) . . . . ?
C9 C8 C7 C6 -1.3(5) . . . . ?
C21 C20 C19 C18 1.2(4) . . . . ?
F6 C35 C36 F7 0.7(4) . . . . ?
C34 C35 C36 F7 -179.2(3) . . . . ?
F6 C35 C36 C37 -179.3(3) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C8 C9 C13 C14 61.9(3) . . . . ?
C4 C9 C13 C14 -118.8(3) . . . . ?
C8 C9 C13 C15 -60.3(3) . . . . ?
C4 C9 C13 C15 119.0(3) . . . . ?
F1 C29 C30 F2 3.5(4) . . . . ?
C28 C29 C30 F2 -179.5(3) . . . . ?
F1 C29 C30 C31 -174.2(3) . . . . ?
C28 C29 C30 C31 2.8(5) . . . . ?
C8 C7 C6 C5 0.7(5) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C10 C5 C6 C7 -174.6(3) . . . . ?
C29 C28 C33 F5 -176.6(3) . . . . ?
B1 C28 C33 F5 -6.2(5) . . . . ?
C29 C28 C33 C32 1.7(4) . . . . ?
B1 C28 C33 C32 172.2(3) . . . . ?
C20 C19 C18 C17 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C22 C17 C18 C19 -178.8(3) . . . . ?
F9 C38 C37 F8 -0.7(4) . . . . ?
C39 C38 C37 F8 178.7(3) . . . . ?
F9 C38 C37 C36 179.9(3) . . . . ?
C39 C38 C37 C36 -0.6(4) . . . . ?
F7 C36 C37 F8 0.7(5) . . . . ?
C35 C36 C37 F8 -179.4(3) . . . . ?
F7 C36 C37 C38 -180.0(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C18 C17 C22 C24 66.3(4) . . . . ?
C16 C17 C22 C24 -112.2(4) . . . . ?
C18 C17 C22 C23 -57.6(4) . . . . ?
C16 C17 C22 C23 124.0(3) . . . . ?
F11 C41 C42 F12 0.1(4) . . . . ?
C40 C41 C42 F12 -176.4(3) . . . . ?
F11 C41 C42 C43 177.9(3) . . . . ?
C40 C41 C42 C43 1.4(5) . . . . ?
F5 C33 C32 F4 -0.8(4) . . . . ?
C28 C33 C32 F4 -179.3(3) . . . . ?
F5 C33 C32 C31 178.7(3) . . . . ?
C28 C33 C32 C31 0.2(5) . . . . ?
F12 C42 C43 F13 -2.9(5) . . . . ?
C41 C42 C43 F13 179.3(3) . . . . ?
F12 C42 C43 C44 176.3(3) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
F14 C44 C43 F13 0.4(5) . . . . ?
C45 C44 C43 F13 179.2(3) . . . . ?
F14 C44 C43 C42 -178.8(3) . . . . ?
C45 C44 C43 C42 0.0(5) . . . . ?
C3 C2 B1 C40 85.3(3) . . . . ?
N1 C2 B1 C40 -93.1(3) . . . . ?
C3 C2 B1 C28 -153.6(2) . . . . ?
N1 C2 B1 C28 28.0(4) . . . . ?
C3 C2 B1 C34 -31.6(3) . . . . ?
N1 C2 B1 C34 150.0(2) . . . . ?
C45 C40 B1 C2 -4.3(4) . . . . ?
C41 C40 B1 C2 177.6(2) . . . . ?
C45 C40 B1 C28 -132.3(3) . . . . ?
C41 C40 B1 C28 49.6(3) . . . . ?
C45 C40 B1 C34 107.9(3) . . . . ?
C41 C40 B1 C34 -70.2(3) . . . . ?
C29 C28 B1 C2 -73.0(3) . . . . ?
C33 C28 B1 C2 117.2(3) . . . . ?
C29 C28 B1 C40 51.7(3) . . . . ?
C33 C28 B1 C40 -118.2(3) . . . . ?
C29 C28 B1 C34 170.2(2) . . . . ?
C33 C28 B1 C34 0.3(4) . . . . ?
C39 C34 B1 C2 117.9(3) . . . . ?
C35 C34 B1 C2 -56.4(3) . . . . ?
C39 C34 B1 C40 -0.6(3) . . . . ?
C35 C34 B1 C40 -174.9(2) . . . . ?
C39 C34 B1 C28 -116.3(3) . . . . ?
C35 C34 B1 C28 69.4(3) . . . . ?
F4 C32 C31 F3 -0.9(5) . . . . ?
C33 C32 C31 F3 179.6(3) . . . . ?
F4 C32 C31 C30 178.7(3) . . . . ?
C33 C32 C31 C30 -0.9(5) . . . . ?
F2 C30 C31 F3 1.3(5) . . . . ?
C29 C30 C31 F3 179.0(3) . . . . ?
F2 C30 C31 C32 -178.2(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C204 O2 C201 C202 -16.1(5) . . . . ?
Li1 O2 C201 C202 164.3(3) . . . . ?
C201 O2 C204 C203 33.9(5) . . . . ?
Li1 O2 C204 C203 -146.5(4) . . . . ?
O2 C201 C202 C203 -8.5(5) . . . . ?
C403 O4 C402 C401 -167.8(4) . . . . ?
Li1 O4 C402 C401 -15.6(5) . . . . ?
C201 C202 C203 C204 28.3(5) . . . . ?
O2 C204 C203 C202 -38.3(5) . . . . ?
C303 O3 C302 C301 -178.5(6) . . . . ?
Li1 O3 C302 C301 3.1(8) . . . . ?
C104 O1 C101 C102 0.8(7) . . . . ?
Li1 O1 C101 C102 -154.5(5) . . . . ?
C402 O4 C403 C404 -59.6(8) . . . . ?
Li1 O4 C403 C404 145.1(7) . . . . ?
O1 C101 C102 C103 -15.6(8) . . . . ?
C302 O3 C303 C304 169.6(6) . . . . ?
Li1 O3 C303 C304 -12.0(9) . . . . ?
C101 O1 C104 C103 14.1(7) . . . . ?
Li1 O1 C104 C103 171.1(5) . . . . ?
C101 C102 C103 C104 25.4(10) . . . . ?
O1 C104 C103 C102 -24.5(9) . . . . ?

_refine_diff_density_max         1.695
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.083

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

data_ph25ph
_database_code_depnum_ccdc_archive 'CCDC 2013326'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_ph25ph              
;
PROBLEM: Short Inter XH3 .. XHn H12A ..H1IA
RESPONSE: The short interactions are caused by disordered 
solvents on which the respective H atoms were bound.
;

# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H75 B F15 Li N2 O5 S'
_chemical_formula_weight         1299.08

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'
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'

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

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

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

_cell_length_a                   10.71830(10)
_cell_length_b                   26.7113(2)
_cell_length_c                   25.5331(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.9080(10)
_cell_angle_gamma                90
_cell_volume                     6336.61(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    40748
_cell_measurement_theta_min      3.8450
_cell_measurement_theta_max      75.9090

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    1.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.977
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            129565
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_max         76.232
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13234
_reflns_number_gt                11081
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
;
_computing_structure_refinement  
;
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
;
_computing_molecular_graphics    ?
_computing_publication_material  
;
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
;
_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 All THF molecules are disordered and were refined over two positions. The 
 minor components were refined isotropically.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+3.6197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13234
_refine_ls_number_parameters     941
_refine_ls_number_restraints     790
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72705(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 . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 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_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_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) . . . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.054

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

data_ph32ph
_database_code_depnum_ccdc_archive 'CCDC 2013327'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_ph32ph              
;
PROBLEM: NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range
RESPONSE: Due to disorder of the coordinated Et2O Molecules
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H65 B F15 Li N2 O3 Se'
_chemical_formula_weight         1207.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.6670(4)
_cell_length_b                   14.6160(4)
_cell_length_c                   16.7800(4)
_cell_angle_alpha                94.150(2)
_cell_angle_beta                 90.650(2)
_cell_angle_gamma                113.000(2)
_cell_volume                     2849.54(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45396
_cell_measurement_theta_min      2.7230
_cell_measurement_theta_max      29.3490

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.301
_exptl_absorpt_coefficient_mu    0.753
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            253747
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         31.088
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16941
_reflns_number_gt                13695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as rigid bodies and allowed to 
 rotate around the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The three Et2O molecules which coordinate to the Li cation are disordered 
 and were refined over two positions. The major component was refined 
 anisotropically, the minor component isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+4.4206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16941
_refine_ls_number_parameters     802
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.010
_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
Se1 Se 0.13580(2) 0.33447(2) 0.22386(2) 0.02554(7) Uani 1 1 d . . . . .
F5 F 0.25849(13) 0.76604(11) 0.29320(9) 0.0312(3) Uani 1 1 d . . . . .
F6 F 0.66922(12) 0.85396(11) 0.16172(9) 0.0290(3) Uani 1 1 d . . . . .
F15 F 0.33772(14) 0.66862(12) 0.10021(9) 0.0339(3) Uani 1 1 d . . . . .
F7 F 0.87445(13) 0.85228(12) 0.16487(11) 0.0389(4) Uani 1 1 d . . . . .
F10 F 0.56651(14) 0.63090(14) 0.36735(12) 0.0469(5) Uani 1 1 d . . . . .
F11 F 0.56105(15) 0.94941(12) 0.27596(11) 0.0402(4) Uani 1 1 d . . . . .
F1 F 0.61148(16) 0.81818(16) 0.42578(11) 0.0510(5) Uani 1 1 d . . . . .
F14 F 0.30830(18) 0.78859(18) 0.00126(12) 0.0555(5) Uani 1 1 d . . . . .
F8 F 0.93523(14) 0.74536(14) 0.26982(16) 0.0553(6) Uani 1 1 d . . . . .
F4 F 0.20065(19) 0.85012(15) 0.42044(13) 0.0544(5) Uani 1 1 d . . . . .
N1 N 0.28526(15) 0.54159(14) 0.25899(10) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.36235(16) 0.45995(15) 0.18369(11) 0.0208(3) Uani 1 1 d . . . . .
F12 F 0.5287(2) 1.06836(14) 0.17490(15) 0.0599(6) Uani 1 1 d . . . . .
F9 F 0.77564(16) 0.63347(17) 0.37042(17) 0.0657(7) Uani 1 1 d . . . . .
F13 F 0.3984(2) 0.99034(18) 0.03672(15) 0.0645(7) Uani 1 1 d . . . . .
F2 F 0.5511(2) 0.90165(17) 0.55084(12) 0.0657(7) Uani 1 1 d . . . . .
F3 F 0.3459(2) 0.92039(16) 0.55191(13) 0.0688(7) Uani 1 1 d . . . . .
C1 C 0.26678(18) 0.44951(16) 0.22340(12) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.09949(19) 0.55733(18) 0.26450(14) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.39564(18) 0.61244(17) 0.24270(13) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.19591(18) 0.55596(16) 0.30532(13) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.2066(2) 0.56174(17) 0.38899(13) 0.0239(4) Uani 1 1 d . . . . .
C10 C 0.3089(2) 0.5537(2) 0.43111(14) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.378076 0.588824 0.400116 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4408(2) 0.33209(18) 0.16131(14) 0.0249(4) Uani 1 1 d . . . . .
C16 C 0.37809(19) 0.38378(18) 0.13185(13) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.4923(2) 0.35335(19) 0.24636(14) 0.0269(5) Uani 1 1 d . . . . .
H22 H 0.466510 0.403150 0.274604 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6030(2) 0.74340(18) 0.26584(16) 0.0274(5) Uani 1 1 d . . . . .
C3 C 0.44028(18) 0.55781(17) 0.19562(13) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.514288 0.583262 0.174072 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1180(2) 0.5723(2) 0.43216(15) 0.0310(5) Uani 1 1 d . . . . .
H6 H 0.123103 0.577171 0.488951 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3333(2) 0.79434(19) 0.35645(16) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.0227(2) 0.5757(2) 0.39344(17) 0.0338(6) Uani 1 1 d . . . . .
H7 H -0.036403 0.583652 0.423792 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4560(2) 0.2600(2) 0.10922(15) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.499054 0.224266 0.127095 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4358(2) 0.77996(18) 0.35124(15) 0.0276(5) Uani 1 1 d . . . . .
C40 C 0.4466(2) 0.80145(19) 0.19659(15) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.0934(2) 0.6510(2) 0.14527(17) 0.0337(5) Uani 1 1 d . . . . .
H14A H 0.027066 0.664663 0.162798 0.051 Uiso 1 1 calc R U . . .
H14B H 0.094378 0.647679 0.086755 0.051 Uiso 1 1 calc R U . . .
H14C H 0.164145 0.704395 0.167948 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0848(2) 0.5511(2) 0.17390(15) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.148438 0.535257 0.150336 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3864(2) 0.7669(2) 0.12411(16) 0.0300(5) Uani 1 1 d . . . . .
C35 C 0.6879(2) 0.79710(17) 0.21560(15) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.0132(2) 0.5676(2) 0.31094(16) 0.0301(5) Uani 1 1 d . . . . .
H8 H -0.053332 0.569012 0.285232 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4092(3) 0.2397(2) 0.03163(15) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.418693 0.189118 -0.002695 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5064(2) 0.8199(2) 0.42016(17) 0.0374(6) Uani 1 1 d . . . . .
C21 C 0.3315(2) 0.3661(2) 0.05339(14) 0.0282(5) Uani 1 1 d . . . . .
C25 C 0.2672(2) 0.4255(2) 0.02138(14) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.262664 0.472433 0.066363 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3327(3) 0.6024(2) 0.51689(15) 0.0393(6) Uani 1 1 d . . . . .
H11A H 0.336099 0.670640 0.517351 0.059 Uiso 1 1 calc R U . . .
H11B H 0.406082 0.604133 0.537638 0.059 Uiso 1 1 calc R U . . .
H11C H 0.271003 0.563763 0.550586 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3486(2) 0.2930(2) 0.00403(15) 0.0352(6) Uani 1 1 d . . . . .
H20 H 0.318289 0.279351 -0.049563 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0294(2) 0.4685(2) 0.14247(18) 0.0369(6) Uani 1 1 d . . . . .
H15A H -0.035441 0.404869 0.161507 0.055 Uiso 1 1 calc R U . . .
H15B H -0.032455 0.463156 0.083867 0.055 Uiso 1 1 calc R U . . .
H15C H -0.093194 0.484666 0.161980 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7978(2) 0.79747(19) 0.21550(18) 0.0314(5) Uani 1 1 d . . . . .
C32 C 0.3018(3) 0.8403(2) 0.42172(19) 0.0408(6) Uani 1 1 d . . . . .
C39 C 0.6394(2) 0.6881(2) 0.3158(2) 0.0377(6) Uani 1 1 d . . . . .
C37 C 0.8286(2) 0.7433(2) 0.2679(2) 0.0405(7) Uani 1 1 d . . . . .
C44 C 0.3695(3) 0.8287(3) 0.06992(18) 0.0407(7) Uani 1 1 d . . . . .
C12 C 0.2946(3) 0.4449(2) 0.43178(17) 0.0375(6) Uani 1 1 d . . . . .
H12A H 0.226895 0.408340 0.461508 0.056 Uiso 1 1 calc R U . . .
H12B H 0.362959 0.442120 0.457549 0.056 Uiso 1 1 calc R U . . .
H12C H 0.284814 0.414659 0.376713 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4938(2) 0.9053(2) 0.21019(18) 0.0332(5) Uani 1 1 d . . . . .
C38 C 0.7478(2) 0.6873(2) 0.3184(2) 0.0443(8) Uani 1 1 d . . . . .
C43 C 0.4161(3) 0.9302(3) 0.0876(2) 0.0453(8) Uani 1 1 d . . . . .
B1 B 0.4672(2) 0.73322(19) 0.26539(16) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.4796(3) 0.9691(2) 0.1578(2) 0.0426(7) Uani 1 1 d . . . . .
C30 C 0.4768(3) 0.8659(2) 0.48695(18) 0.0477(8) Uani 1 1 d . . . . .
C23 C 0.4486(4) 0.2604(3) 0.29091(19) 0.0597(11) Uani 1 1 d . . . . .
H23A H 0.364437 0.231806 0.288097 0.090 Uiso 1 1 calc R U . . .
H23B H 0.476221 0.277431 0.346985 0.090 Uiso 1 1 calc R U . . .
H23C H 0.476658 0.211661 0.266579 0.090 Uiso 1 1 calc R U . . .
C31 C 0.3743(3) 0.8757(2) 0.48776(19) 0.0484(8) Uani 1 1 d . . . . .
C27 C 0.1447(3) 0.3580(3) -0.0070(2) 0.0529(9) Uani 1 1 d . . . . .
H27A H 0.146463 0.312308 -0.052154 0.079 Uiso 1 1 calc R U . . .
H27B H 0.104177 0.398843 -0.023800 0.079 Uiso 1 1 calc R U . . .
H27C H 0.104747 0.319451 0.036890 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3314(3) 0.4879(3) -0.0448(2) 0.0516(9) Uani 1 1 d . . . . .
H26A H 0.409369 0.531185 -0.025060 0.077 Uiso 1 1 calc R U . . .
H26B H 0.290993 0.528900 -0.061527 0.077 Uiso 1 1 calc R U . . .
H26C H 0.335064 0.443702 -0.090547 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6220(3) 0.3986(4) 0.2481(2) 0.0674(13) Uani 1 1 d . . . . .
H24A H 0.649862 0.350836 0.221607 0.101 Uiso 1 1 calc R U . . .
H24B H 0.651935 0.414669 0.303662 0.101 Uiso 1 1 calc R U . . .
H24C H 0.648237 0.459621 0.219993 0.101 Uiso 1 1 calc R U . . .
Li1 Li 0.0616(6) 0.1572(4) 0.2797(5) 0.065(2) Uani 1 1 d . . . . .
O200 O 0.1446(3) 0.0755(3) 0.3151(2) 0.0389(8) Uani 0.609(3) 1 d . U P A 1
O300 O -0.0557(4) 0.1577(3) 0.3359(3) 0.0594(11) Uani 0.609(3) 1 d . U P A 1
O100 O 0.0188(4) 0.0954(4) 0.1604(3) 0.0607(11) Uani 0.609(3) 1 d . U P A 1
O1 O -0.1017(5) 0.1560(4) 0.2605(3) 0.0419(13) Uiso 0.391(3) 1 d . . P A 2
O2 O 0.1044(5) 0.0735(4) 0.2338(4) 0.0452(14) Uiso 0.391(3) 1 d . . P A 2
O3 O 0.0459(7) 0.1170(6) 0.4006(5) 0.0628(19) Uiso 0.391(3) 1 d . . P A 2
C203 C 0.1323(7) -0.0168(6) 0.2810(5) 0.0497(17) Uani 0.609(3) 1 d . U P A 1
H20A H 0.054232 -0.049038 0.255446 0.060 Uiso 0.609(3) 1 calc R U P A 1
H20B H 0.136218 -0.057613 0.324630 0.060 Uiso 0.609(3) 1 calc R U P A 1
C101 C 0.2431(7) -0.0220(7) 0.2546(5) 0.0415(17) Uiso 0.391(3) 1 d . . P A 2
H10A H 0.296521 0.028137 0.222546 0.062 Uiso 0.391(3) 1 calc R U P A 2
H10B H 0.228383 -0.088825 0.229732 0.062 Uiso 0.391(3) 1 calc R U P A 2
H10C H 0.276788 -0.014672 0.308705 0.062 Uiso 0.391(3) 1 calc R U P A 2
C202 C 0.2054(5) 0.0969(5) 0.3907(4) 0.0511(13) Uani 0.609(3) 1 d . U P A 1
H20C H 0.284775 0.101846 0.383136 0.061 Uiso 0.609(3) 1 calc R U P A 1
H20D H 0.167346 0.041851 0.425035 0.061 Uiso 0.609(3) 1 calc R U P A 1
C301 C -0.1557(7) 0.2725(6) 0.3318(5) 0.0651(17) Uani 0.609(3) 1 d . U P A 1
H30A H -0.125876 0.295263 0.279969 0.098 Uiso 0.609(3) 1 calc R U P A 1
H30B H -0.166494 0.326837 0.363727 0.098 Uiso 0.609(3) 1 calc R U P A 1
H30C H -0.229469 0.215409 0.323324 0.098 Uiso 0.609(3) 1 calc R U P A 1
C302 C -0.0722(7) 0.2422(6) 0.3751(5) 0.0658(18) Uani 0.609(3) 1 d . U P A 1
H30D H 0.002879 0.299562 0.381155 0.079 Uiso 0.609(3) 1 calc R U P A 1
H30E H -0.099394 0.225846 0.429391 0.079 Uiso 0.609(3) 1 calc R U P A 1
C303 C -0.1494(13) 0.0659(11) 0.3515(9) 0.134(5) Uani 0.609(3) 1 d . U P A 1
H30F H -0.206987 0.084272 0.380214 0.160 Uiso 0.609(3) 1 calc R U P A 1
H30G H -0.185755 0.032085 0.299035 0.160 Uiso 0.609(3) 1 calc R U P A 1
C304 C -0.1119(13) 0.1462(11) 0.0850(9) 0.081(4) Uiso 0.391(3) 1 d . . P A 2
H30H H -0.180523 0.139319 0.053341 0.121 Uiso 0.391(3) 1 calc R U P A 2
H30I H -0.070759 0.110849 0.055668 0.121 Uiso 0.391(3) 1 calc R U P A 2
H30J H -0.061751 0.216983 0.094686 0.121 Uiso 0.391(3) 1 calc R U P A 2
C102 C -0.0867(12) 0.0780(11) 0.1216(9) 0.131(4) Uani 0.609(3) 1 d . U P A 1
H10E H -0.071480 0.074324 0.064004 0.157 Uiso 0.609(3) 1 calc R U P A 1
H10F H -0.136460 0.009167 0.132829 0.157 Uiso 0.609(3) 1 calc R U P A 1
C1A C -0.1581(9) 0.0883(7) 0.1888(6) 0.052(2) Uiso 0.391(3) 1 d . . P A 2
H1AA H -0.242166 0.067069 0.192127 0.063 Uiso 0.391(3) 1 calc R U P A 2
H1AB H -0.140807 0.027906 0.189668 0.063 Uiso 0.391(3) 1 calc R U P A 2
C1B C -0.1637(9) 0.2177(8) 0.2922(6) 0.056(2) Uiso 0.391(3) 1 d . . P A 2
H1BA H -0.243642 0.173321 0.302017 0.067 Uiso 0.391(3) 1 calc R U P A 2
H1BB H -0.166465 0.262316 0.251282 0.067 Uiso 0.391(3) 1 calc R U P A 2
C1C C -0.1089(12) 0.2799(10) 0.3684(8) 0.070(3) Uiso 0.391(3) 1 d . . P A 2
H1CA H -0.096861 0.349519 0.362807 0.105 Uiso 0.391(3) 1 calc R U P A 2
H1CB H -0.034903 0.275615 0.379380 0.105 Uiso 0.391(3) 1 calc R U P A 2
H1CC H -0.159318 0.255082 0.412704 0.105 Uiso 0.391(3) 1 calc R U P A 2
C1D C -0.1590(10) 0.1300(9) 0.1273(8) 0.106(3) Uani 0.609(3) 1 d . U P A 1
H1DA H -0.230263 0.092333 0.095525 0.158 Uiso 0.609(3) 1 calc R U P A 1
H1DB H -0.120560 0.195672 0.107002 0.158 Uiso 0.609(3) 1 calc R U P A 1
H1DC H -0.176841 0.138364 0.183363 0.158 Uiso 0.609(3) 1 calc R U P A 1
C103 C 0.1136(8) 0.1103(7) 0.1075(6) 0.081(2) Uani 0.609(3) 1 d . U P A 1
H10G H 0.185661 0.137665 0.141069 0.098 Uiso 0.609(3) 1 calc R U P A 1
H10H H 0.115972 0.162269 0.072027 0.098 Uiso 0.609(3) 1 calc R U P A 1
C104 C 0.1143(13) 0.0229(11) 0.0560(9) 0.130(4) Uani 0.609(3) 1 d . U P A 1
H10I H 0.058128 0.007507 0.011171 0.195 Uiso 0.609(3) 1 calc R U P A 1
H10J H 0.094149 -0.034890 0.087633 0.195 Uiso 0.609(3) 1 calc R U P A 1
H10K H 0.190947 0.038776 0.035372 0.195 Uiso 0.609(3) 1 calc R U P A 1
C1E C 0.1357(9) 0.0846(8) 0.1510(6) 0.054(2) Uiso 0.391(3) 1 d . . P A 2
H1EA H 0.201434 0.148635 0.146140 0.064 Uiso 0.391(3) 1 calc R U P A 2
H1EB H 0.070223 0.082610 0.117149 0.064 Uiso 0.391(3) 1 calc R U P A 2
C204 C 0.2229(10) -0.0223(9) 0.2150(7) 0.096(3) Uani 0.609(3) 1 d . U P A 1
H20E H 0.235102 0.029737 0.178256 0.144 Uiso 0.609(3) 1 calc R U P A 1
H20F H 0.192207 -0.087871 0.184819 0.144 Uiso 0.609(3) 1 calc R U P A 1
H20G H 0.296074 -0.012026 0.242100 0.144 Uiso 0.609(3) 1 calc R U P A 1
C1F C 0.1674(14) -0.0013(12) 0.1267(10) 0.089(4) Uiso 0.391(3) 1 d . . P A 2
H10D H 0.188411 -0.026438 0.174394 0.133 Uiso 0.391(3) 1 calc R U P A 2
H1FA H 0.232821 0.020631 0.091856 0.133 Uiso 0.391(3) 1 calc R U P A 2
H1FB H 0.101958 -0.054543 0.097773 0.133 Uiso 0.391(3) 1 calc R U P A 2
C1G C 0.1348(10) -0.0077(9) 0.2586(8) 0.049(3) Uiso 0.391(3) 1 d . . P A 2
H1GA H 0.115814 -0.012295 0.315647 0.059 Uiso 0.391(3) 1 calc R U P A 2
H1GB H 0.077361 -0.068748 0.229828 0.059 Uiso 0.391(3) 1 calc R U P A 2
C1H C 0.1585(12) 0.1737(10) 0.4511(8) 0.066(3) Uiso 0.391(3) 1 d . . P A 2
H1HA H 0.195334 0.128448 0.465934 0.079 Uiso 0.391(3) 1 calc R U P A 2
H1HB H 0.213467 0.228458 0.422720 0.079 Uiso 0.391(3) 1 calc R U P A 2
C201 C -0.1352(9) -0.0137(8) 0.3550(7) 0.054(2) Uiso 0.391(3) 1 d . . P A 2
H20H H -0.112202 -0.053213 0.314436 0.081 Uiso 0.391(3) 1 calc R U P A 2
H20I H -0.144266 0.041911 0.330647 0.081 Uiso 0.391(3) 1 calc R U P A 2
H20J H -0.208241 -0.055958 0.376451 0.081 Uiso 0.391(3) 1 calc R U P A 2
C1I C -0.1296(8) -0.0047(7) 0.3942(6) 0.075(2) Uani 0.609(3) 1 d . U P A 1
H1IA H -0.065176 -0.017707 0.371838 0.113 Uiso 0.609(3) 1 calc R U P A 1
H1IB H -0.198528 -0.066711 0.390322 0.113 Uiso 0.609(3) 1 calc R U P A 1
H1IC H -0.111111 0.020803 0.450444 0.113 Uiso 0.609(3) 1 calc R U P A 1
C1J C -0.0362(16) 0.0301(14) 0.4277(12) 0.107(5) Uiso 0.391(3) 1 d . . P A 2
H1JA H -0.068906 0.045577 0.477688 0.129 Uiso 0.391(3) 1 calc R U P A 2
H1JB H -0.002022 -0.018638 0.437593 0.129 Uiso 0.391(3) 1 calc R U P A 2
C1K C 0.2083(8) 0.1934(6) 0.4312(5) 0.0649(18) Uani 0.609(3) 1 d . U P A 1
H1KA H 0.244279 0.247467 0.396629 0.097 Uiso 0.609(3) 1 calc R U P A 1
H1KB H 0.252824 0.208302 0.482121 0.097 Uiso 0.609(3) 1 calc R U P A 1
H1KC H 0.129841 0.187133 0.441259 0.097 Uiso 0.609(3) 1 calc R U P A 1
C1L C 0.120(2) 0.209(2) 0.5150(16) 0.165(10) Uiso 0.391(3) 1 d . . P A 2
H1LA H 0.067235 0.238687 0.497415 0.247 Uiso 0.391(3) 1 calc R U P A 2
H1LB H 0.184430 0.259277 0.546540 0.247 Uiso 0.391(3) 1 calc R U P A 2
H1LC H 0.078668 0.153870 0.547776 0.247 Uiso 0.391(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.845(2) . ?
Se1 Li1 2.635(6) . ?
F5 C33 1.343(3) . ?
F6 C35 1.349(3) . ?
F15 C45 1.351(3) . ?
F7 C36 1.348(3) . ?
F10 C39 1.349(3) . ?
F11 C41 1.344(4) . ?
F1 C29 1.344(4) . ?
F14 C44 1.341(4) . ?
F8 C37 1.340(3) . ?
F4 C32 1.345(4) . ?
N1 C1 1.363(3) . ?
N1 C2 1.421(3) . ?
N1 C4 1.453(3) . ?
N2 C1 1.350(3) . ?
N2 C3 1.382(3) . ?
N2 C16 1.440(3) . ?
F12 C42 1.344(4) . ?
F9 C38 1.346(3) . ?
F13 C43 1.346(3) . ?
F2 C30 1.349(4) . ?
F3 C31 1.344(4) . ?
C9 C8 1.399(3) . ?
C9 C4 1.401(3) . ?
C9 C13 1.521(3) . ?
C2 C3 1.361(3) . ?
C2 B1 1.651(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.517(3) . ?
C10 C12 1.529(4) . ?
C10 C11 1.531(3) . ?
C17 C18 1.392(3) . ?
C17 C16 1.400(3) . ?
C17 C22 1.521(3) . ?
C16 C21 1.401(3) . ?
C22 C23 1.510(4) . ?
C22 C24 1.512(4) . ?
C34 C35 1.393(3) . ?
C34 C39 1.396(4) . ?
C34 B1 1.668(3) . ?
C6 C7 1.383(4) . ?
C33 C32 1.386(4) . ?
C33 C28 1.397(4) . ?
C7 C8 1.381(4) . ?
C18 C19 1.387(4) . ?
C28 C29 1.396(4) . ?
C28 B1 1.668(4) . ?
C40 C45 1.380(4) . ?
C40 C41 1.397(4) . ?
C40 B1 1.661(3) . ?
C14 C13 1.533(4) . ?
C13 C15 1.534(4) . ?
C45 C44 1.397(3) . ?
C35 C36 1.390(3) . ?
C19 C20 1.386(4) . ?
C29 C30 1.395(5) . ?
C21 C20 1.389(4) . ?
C21 C25 1.522(3) . ?
C25 C26 1.521(4) . ?
C25 C27 1.526(5) . ?
C36 C37 1.373(4) . ?
C32 C31 1.364(5) . ?
C39 C38 1.378(4) . ?
C37 C38 1.380(4) . ?
C44 C43 1.373(5) . ?
C41 C42 1.385(4) . ?
C43 C42 1.372(5) . ?
C30 C31 1.360(6) . ?
Li1 O2 1.666(10) . ?
Li1 O300 1.771(10) . ?
Li1 O200 1.988(7) . ?
Li1 O1 2.083(9) . ?
Li1 O100 2.110(10) . ?
Li1 O3 2.143(11) . ?
O200 C203 1.377(8) . ?
O200 C202 1.427(7) . ?
O300 C302 1.444(9) . ?
O300 C303 1.446(15) . ?
O100 C102 1.401(14) . ?
O100 C103 1.457(10) . ?
O1 C1A 1.480(11) . ?
O1 C1B 1.486(12) . ?
O2 C1E 1.451(12) . ?
O2 C1G 1.469(13) . ?
O3 C1J 1.40(2) . ?
O3 C1H 1.544(15) . ?
C203 C204 1.624(13) . ?
C101 C1G 1.468(15) . ?
C202 C1K 1.508(10) . ?
C301 C302 1.497(11) . ?
C303 C1I 1.395(16) . ?
C304 C1A 1.985(18) . ?
C102 C1D 1.401(17) . ?
C1B C1C 1.504(17) . ?
C103 C104 1.493(16) . ?
C1E C1F 1.493(18) . ?
C1H C1L 1.33(3) . ?
C201 C1J 1.64(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Li1 140.67(15) . . ?
C1 N1 C2 111.22(17) . . ?
C1 N1 C4 119.62(18) . . ?
C2 N1 C4 129.16(18) . . ?
C1 N2 C3 109.28(18) . . ?
C1 N2 C16 125.74(19) . . ?
C3 N2 C16 124.81(18) . . ?
N2 C1 N1 106.02(18) . . ?
N2 C1 Se1 126.19(17) . . ?
N1 C1 Se1 127.71(15) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C13 118.6(2) . . ?
C4 C9 C13 124.3(2) . . ?
C3 C2 N1 103.29(19) . . ?
C3 C2 B1 121.57(19) . . ?
N1 C2 B1 135.11(19) . . ?
C9 C4 C5 122.8(2) . . ?
C9 C4 N1 118.59(19) . . ?
C5 C4 N1 118.51(19) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 121.1(2) . . ?
C4 C5 C10 121.4(2) . . ?
C5 C10 C12 111.2(2) . . ?
C5 C10 C11 113.6(2) . . ?
C12 C10 C11 109.1(2) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C22 120.4(2) . . ?
C16 C17 C22 122.2(2) . . ?
C17 C16 C21 122.9(2) . . ?
C17 C16 N2 118.9(2) . . ?
C21 C16 N2 118.2(2) . . ?
C23 C22 C24 111.0(3) . . ?
C23 C22 C17 111.0(2) . . ?
C24 C22 C17 111.8(2) . . ?
C35 C34 C39 112.7(2) . . ?
C35 C34 B1 126.9(2) . . ?
C39 C34 B1 120.2(2) . . ?
C2 C3 N2 110.18(19) . . ?
C7 C6 C5 120.9(2) . . ?
F5 C33 C32 115.0(3) . . ?
F5 C33 C28 119.4(2) . . ?
C32 C33 C28 125.4(3) . . ?
C8 C7 C6 120.4(2) . . ?
C19 C18 C17 121.0(2) . . ?
C29 C28 C33 111.7(2) . . ?
C29 C28 B1 128.0(2) . . ?
C33 C28 B1 119.9(2) . . ?
C45 C40 C41 113.8(2) . . ?
C45 C40 B1 126.9(2) . . ?
C41 C40 B1 119.3(2) . . ?
C9 C13 C14 111.3(2) . . ?
C9 C13 C15 112.1(2) . . ?
C14 C13 C15 109.5(2) . . ?
F15 C45 C40 121.7(2) . . ?
F15 C45 C44 114.4(3) . . ?
C40 C45 C44 123.9(3) . . ?
F6 C35 C36 113.9(2) . . ?
F6 C35 C34 122.0(2) . . ?
C36 C35 C34 124.1(2) . . ?
C7 C8 C9 121.2(2) . . ?
C20 C19 C18 120.2(2) . . ?
F1 C29 C30 114.7(3) . . ?
F1 C29 C28 121.1(3) . . ?
C30 C29 C28 124.2(3) . . ?
C20 C21 C16 117.4(2) . . ?
C20 C21 C25 120.4(2) . . ?
C16 C21 C25 122.2(2) . . ?
C26 C25 C21 111.3(2) . . ?
C26 C25 C27 110.9(3) . . ?
C21 C25 C27 111.5(3) . . ?
C19 C20 C21 121.1(2) . . ?
F7 C36 C37 120.1(2) . . ?
F7 C36 C35 119.9(2) . . ?
C37 C36 C35 120.0(2) . . ?
F4 C32 C31 119.8(3) . . ?
F4 C32 C33 120.6(3) . . ?
C31 C32 C33 119.6(3) . . ?
F10 C39 C38 115.0(2) . . ?
F10 C39 C34 119.9(2) . . ?
C38 C39 C34 125.1(3) . . ?
F8 C37 C36 120.4(3) . . ?
F8 C37 C38 120.9(3) . . ?
C36 C37 C38 118.7(2) . . ?
F14 C44 C43 120.6(3) . . ?
F14 C44 C45 119.9(3) . . ?
C43 C44 C45 119.5(3) . . ?
F11 C41 C42 115.8(3) . . ?
F11 C41 C40 120.1(2) . . ?
C42 C41 C40 124.0(3) . . ?
F9 C38 C39 120.7(3) . . ?
F9 C38 C37 120.0(3) . . ?
C39 C38 C37 119.4(3) . . ?
F13 C43 C42 120.7(3) . . ?
F13 C43 C44 120.1(3) . . ?
C42 C43 C44 119.3(3) . . ?
C2 B1 C40 112.39(19) . . ?
C2 B1 C34 101.99(18) . . ?
C40 B1 C34 109.60(18) . . ?
C2 B1 C28 116.08(18) . . ?
C40 B1 C28 104.67(19) . . ?
C34 B1 C28 112.21(19) . . ?
F12 C42 C43 120.0(3) . . ?
F12 C42 C41 120.4(3) . . ?
C43 C42 C41 119.5(3) . . ?
F2 C30 C31 119.9(3) . . ?
F2 C30 C29 119.5(4) . . ?
C31 C30 C29 120.5(3) . . ?
F3 C31 C30 120.6(3) . . ?
F3 C31 C32 120.8(4) . . ?
C30 C31 C32 118.6(3) . . ?
O300 Li1 O200 117.6(4) . . ?
O2 Li1 O1 122.9(4) . . ?
O300 Li1 O100 115.0(4) . . ?
O200 Li1 O100 99.2(4) . . ?
O2 Li1 O3 102.8(4) . . ?
O1 Li1 O3 98.7(4) . . ?
O2 Li1 Se1 116.5(5) . . ?
O300 Li1 Se1 101.9(3) . . ?
O200 Li1 Se1 131.5(3) . . ?
O1 Li1 Se1 85.3(3) . . ?
O100 Li1 Se1 87.6(3) . . ?
O3 Li1 Se1 130.1(4) . . ?
C203 O200 C202 110.8(5) . . ?
C203 O200 Li1 125.9(5) . . ?
C202 O200 Li1 121.9(4) . . ?
C302 O300 C303 110.3(8) . . ?
C302 O300 Li1 128.3(5) . . ?
C303 O300 Li1 121.3(7) . . ?
C102 O100 C103 115.0(8) . . ?
C102 O100 Li1 123.1(7) . . ?
C103 O100 Li1 116.9(5) . . ?
C1A O1 C1B 114.5(7) . . ?
C1A O1 Li1 109.4(6) . . ?
C1B O1 Li1 135.1(6) . . ?
C1E O2 C1G 105.8(7) . . ?
C1E O2 Li1 118.2(6) . . ?
C1G O2 Li1 135.5(7) . . ?
C1J O3 C1H 119.2(11) . . ?
C1J O3 Li1 126.0(10) . . ?
C1H O3 Li1 111.7(7) . . ?
O200 C203 C204 118.2(7) . . ?
O200 C202 C1K 110.4(5) . . ?
O300 C302 C301 114.2(7) . . ?
C1I C303 O300 120.5(11) . . ?
C1D C102 O100 131.8(12) . . ?
O1 C1A C304 115.1(8) . . ?
O1 C1B C1C 113.2(9) . . ?
O100 C103 C104 118.5(9) . . ?
O2 C1E C1F 105.5(9) . . ?
C101 C1G O2 130.8(10) . . ?
C1L C1H O3 101.1(15) . . ?
O3 C1J C201 104.7(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
C3 N2 C1 N1 0.8(2) . . . . ?
C16 N2 C1 N1 -174.63(19) . . . . ?
C3 N2 C1 Se1 177.86(15) . . . . ?
C16 N2 C1 Se1 2.4(3) . . . . ?
C2 N1 C1 N2 -0.8(2) . . . . ?
C4 N1 C1 N2 178.50(18) . . . . ?
C2 N1 C1 Se1 -177.76(15) . . . . ?
C4 N1 C1 Se1 1.5(3) . . . . ?
Li1 Se1 C1 N2 71.0(4) . . . . ?
Li1 Se1 C1 N1 -112.6(4) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C4 N1 C2 C3 -178.8(2) . . . . ?
C1 N1 C2 B1 178.3(2) . . . . ?
C4 N1 C2 B1 -0.9(4) . . . . ?
C8 C9 C4 C5 1.7(3) . . . . ?
C13 C9 C4 C5 -180.0(2) . . . . ?
C8 C9 C4 N1 177.7(2) . . . . ?
C13 C9 C4 N1 -4.0(3) . . . . ?
C1 N1 C4 C9 -73.9(3) . . . . ?
C2 N1 C4 C9 105.2(3) . . . . ?
C1 N1 C4 C5 102.2(2) . . . . ?
C2 N1 C4 C5 -78.6(3) . . . . ?
C9 C4 C5 C6 -2.0(3) . . . . ?
N1 C4 C5 C6 -178.0(2) . . . . ?
C9 C4 C5 C10 176.2(2) . . . . ?
N1 C4 C5 C10 0.2(3) . . . . ?
C6 C5 C10 C12 98.0(3) . . . . ?
C4 C5 C10 C12 -80.1(3) . . . . ?
C6 C5 C10 C11 -25.6(3) . . . . ?
C4 C5 C10 C11 156.3(2) . . . . ?
C18 C17 C16 C21 -0.2(4) . . . . ?
C22 C17 C16 C21 179.1(2) . . . . ?
C18 C17 C16 N2 -179.0(2) . . . . ?
C22 C17 C16 N2 0.4(3) . . . . ?
C1 N2 C16 C17 -100.8(3) . . . . ?
C3 N2 C16 C17 84.4(3) . . . . ?
C1 N2 C16 C21 80.4(3) . . . . ?
C3 N2 C16 C21 -94.4(3) . . . . ?
C18 C17 C22 C23 -58.2(4) . . . . ?
C16 C17 C22 C23 122.4(3) . . . . ?
C18 C17 C22 C24 66.3(4) . . . . ?
C16 C17 C22 C24 -113.0(3) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
B1 C2 C3 N2 -178.11(18) . . . . ?
C1 N2 C3 C2 -0.6(2) . . . . ?
C16 N2 C3 C2 174.92(19) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C10 C5 C6 C7 -177.5(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C22 C17 C18 C19 179.8(3) . . . . ?
F5 C33 C28 C29 175.8(2) . . . . ?
C32 C33 C28 C29 -1.3(4) . . . . ?
F5 C33 C28 B1 3.0(3) . . . . ?
C32 C33 C28 B1 -174.1(2) . . . . ?
C8 C9 C13 C14 68.9(3) . . . . ?
C4 C9 C13 C14 -109.4(3) . . . . ?
C8 C9 C13 C15 -54.0(3) . . . . ?
C4 C9 C13 C15 127.6(2) . . . . ?
C41 C40 C45 F15 178.1(2) . . . . ?
B1 C40 C45 F15 -1.6(4) . . . . ?
C41 C40 C45 C44 -2.3(4) . . . . ?
B1 C40 C45 C44 178.0(2) . . . . ?
C39 C34 C35 F6 178.8(2) . . . . ?
B1 C34 C35 F6 4.1(4) . . . . ?
C39 C34 C35 C36 -1.0(4) . . . . ?
B1 C34 C35 C36 -175.6(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C4 C9 C8 C7 -0.2(4) . . . . ?
C13 C9 C8 C7 -178.6(2) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C33 C28 C29 F1 -176.8(2) . . . . ?
B1 C28 C29 F1 -4.8(4) . . . . ?
C33 C28 C29 C30 1.8(4) . . . . ?
B1 C28 C29 C30 173.8(3) . . . . ?
C17 C16 C21 C20 0.6(4) . . . . ?
N2 C16 C21 C20 179.3(2) . . . . ?
C17 C16 C21 C25 -177.7(2) . . . . ?
N2 C16 C21 C25 1.0(4) . . . . ?
C20 C21 C25 C26 -63.7(4) . . . . ?
C16 C21 C25 C26 114.5(3) . . . . ?
C20 C21 C25 C27 60.8(3) . . . . ?
C16 C21 C25 C27 -121.0(3) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C16 C21 C20 C19 0.2(4) . . . . ?
C25 C21 C20 C19 178.5(3) . . . . ?
F6 C35 C36 F7 0.6(3) . . . . ?
C34 C35 C36 F7 -179.7(2) . . . . ?
F6 C35 C36 C37 179.5(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
F5 C33 C32 F4 2.8(4) . . . . ?
C28 C33 C32 F4 -179.9(3) . . . . ?
F5 C33 C32 C31 -177.2(3) . . . . ?
C28 C33 C32 C31 0.1(5) . . . . ?
C35 C34 C39 F10 -179.1(3) . . . . ?
B1 C34 C39 F10 -4.0(4) . . . . ?
C35 C34 C39 C38 1.8(5) . . . . ?
B1 C34 C39 C38 176.9(3) . . . . ?
F7 C36 C37 F8 0.8(4) . . . . ?
C35 C36 C37 F8 -178.1(3) . . . . ?
F7 C36 C37 C38 -179.4(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
F15 C45 C44 F14 0.5(4) . . . . ?
C40 C45 C44 F14 -179.0(2) . . . . ?
F15 C45 C44 C43 -179.3(2) . . . . ?
C40 C45 C44 C43 1.1(4) . . . . ?
C45 C40 C41 F11 -175.6(2) . . . . ?
B1 C40 C41 F11 4.2(3) . . . . ?
C45 C40 C41 C42 1.9(4) . . . . ?
B1 C40 C41 C42 -178.4(2) . . . . ?
F10 C39 C38 F9 -1.0(5) . . . . ?
C34 C39 C38 F9 178.1(3) . . . . ?
F10 C39 C38 C37 179.9(3) . . . . ?
C34 C39 C38 C37 -1.0(6) . . . . ?
F8 C37 C38 F9 -0.2(5) . . . . ?
C36 C37 C38 F9 -180.0(3) . . . . ?
F8 C37 C38 C39 178.9(3) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
F14 C44 C43 F13 1.6(4) . . . . ?
C45 C44 C43 F13 -178.6(2) . . . . ?
F14 C44 C43 C42 -179.1(3) . . . . ?
C45 C44 C43 C42 0.8(4) . . . . ?
C3 C2 B1 C40 86.4(2) . . . . ?
N1 C2 B1 C40 -91.2(3) . . . . ?
C3 C2 B1 C34 -30.9(3) . . . . ?
N1 C2 B1 C34 151.5(2) . . . . ?
C3 C2 B1 C28 -153.2(2) . . . . ?
N1 C2 B1 C28 29.3(3) . . . . ?
C45 C40 B1 C2 -5.5(3) . . . . ?
C41 C40 B1 C2 174.8(2) . . . . ?
C45 C40 B1 C34 107.2(3) . . . . ?
C41 C40 B1 C34 -72.5(3) . . . . ?
C45 C40 B1 C28 -132.3(2) . . . . ?
C41 C40 B1 C28 48.0(3) . . . . ?
C35 C34 B1 C2 117.2(3) . . . . ?
C39 C34 B1 C2 -57.1(3) . . . . ?
C35 C34 B1 C40 -2.1(3) . . . . ?
C39 C34 B1 C40 -176.4(3) . . . . ?
C35 C34 B1 C28 -117.9(3) . . . . ?
C39 C34 B1 C28 67.8(3) . . . . ?
C29 C28 B1 C2 113.6(3) . . . . ?
C33 C28 B1 C2 -74.9(3) . . . . ?
C29 C28 B1 C40 -121.9(3) . . . . ?
C33 C28 B1 C40 49.6(3) . . . . ?
C29 C28 B1 C34 -3.1(3) . . . . ?
C33 C28 B1 C34 168.4(2) . . . . ?
F13 C43 C42 F12 -2.6(4) . . . . ?
C44 C43 C42 F12 178.1(3) . . . . ?
F13 C43 C42 C41 178.1(3) . . . . ?
C44 C43 C42 C41 -1.2(4) . . . . ?
F11 C41 C42 F12 -1.9(4) . . . . ?
C40 C41 C42 F12 -179.5(2) . . . . ?
F11 C41 C42 C43 177.4(2) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
F1 C29 C30 F2 -1.7(4) . . . . ?
C28 C29 C30 F2 179.6(3) . . . . ?
F1 C29 C30 C31 177.7(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
F2 C30 C31 F3 -0.3(5) . . . . ?
C29 C30 C31 F3 -179.7(3) . . . . ?
F2 C30 C31 C32 178.9(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
F4 C32 C31 F3 0.1(5) . . . . ?
C33 C32 C31 F3 -179.9(3) . . . . ?
F4 C32 C31 C30 -179.1(3) . . . . ?
C33 C32 C31 C30 0.9(5) . . . . ?
O200 Li1 O300 C302 122.9(6) . . . . ?
O100 Li1 O300 C302 -120.9(6) . . . . ?
Se1 Li1 O300 C302 -28.0(7) . . . . ?
O200 Li1 O300 C303 -53.9(9) . . . . ?
O100 Li1 O300 C303 62.3(9) . . . . ?
Se1 Li1 O300 C303 155.2(8) . . . . ?
O1 Li1 O2 C1E 77.0(8) . . . . ?
O3 Li1 O2 C1E -173.7(6) . . . . ?
Se1 Li1 O2 C1E -25.3(8) . . . . ?
O1 Li1 O2 C1G -112.8(9) . . . . ?
O3 Li1 O2 C1G -3.5(10) . . . . ?
Se1 Li1 O2 C1G 144.9(8) . . . . ?
C202 O200 C203 C204 -97.5(8) . . . . ?
Li1 O200 C203 C204 95.8(8) . . . . ?
C203 O200 C202 C1K -174.4(6) . . . . ?
Li1 O200 C202 C1K -7.1(7) . . . . ?
C303 O300 C302 C301 -79.3(9) . . . . ?
Li1 O300 C302 C301 103.6(7) . . . . ?
C302 O300 C303 C1I -116.2(13) . . . . ?
Li1 O300 C303 C1I 61.1(16) . . . . ?
C103 O100 C102 C1D -119.8(16) . . . . ?
Li1 O100 C102 C1D 34(2) . . . . ?
C1B O1 C1A C304 89.7(10) . . . . ?
Li1 O1 C1A C304 -80.6(8) . . . . ?
C1A O1 C1B C1C 175.7(9) . . . . ?
Li1 O1 C1B C1C -17.3(14) . . . . ?
C102 O100 C103 C104 -71.0(12) . . . . ?
Li1 O100 C103 C104 133.1(9) . . . . ?
C1G O2 C1E C1F 8.2(11) . . . . ?
Li1 O2 C1E C1F -178.9(8) . . . . ?
C1E O2 C1G C101 53.2(14) . . . . ?
Li1 O2 C1G C101 -117.8(12) . . . . ?
C1J O3 C1H C1L -68.6(19) . . . . ?
Li1 O3 C1H C1L 130.1(14) . . . . ?
C1H O3 C1J C201 -174.5(10) . . . . ?
Li1 O3 C1J C201 -16.1(18) . . . . ?

_refine_diff_density_max         1.354
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.087

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

data_ph59ph
_database_code_depnum_ccdc_archive 'CCDC 2013330'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 B F15 N2 S'
_chemical_formula_sum            'C45 H36 B F15 N2 S'
_chemical_formula_weight         932.63

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'
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      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                   10.5249(6)
_cell_length_b                   12.2429(9)
_cell_length_c                   18.9300(9)
_cell_angle_alpha                73.171(6)
_cell_angle_beta                 74.186(6)
_cell_angle_gamma                65.396(8)
_cell_volume                     2090.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8176
_cell_measurement_theta_min      4.2950
_cell_measurement_theta_max      76.0690

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    1.617
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29949
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         77.958
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8670
_reflns_number_gt                6188
_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.
;

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The hydrogen atom bound to the sulfur atom (H1) was refined freely. 
 No restraints or constraints were applied.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+0.7216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8670
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80657(9) 0.46081(6) 0.13255(4) 0.04296(18) Uani 1 1 d . . . . .
F15 F 1.06723(16) 0.68011(14) 0.25341(8) 0.0375(3) Uani 1 1 d . . . . .
F1 F 0.56215(16) 0.93346(13) 0.20062(8) 0.0365(3) Uani 1 1 d . . . . .
F10 F 0.65882(17) 0.98259(13) 0.37504(9) 0.0403(4) Uani 1 1 d . . . . .
F6 F 0.51084(17) 0.69056(14) 0.33757(9) 0.0400(3) Uani 1 1 d . . . . .
F11 F 0.72000(17) 0.73346(14) 0.47384(8) 0.0406(4) Uani 1 1 d . . . . .
F5 F 0.97747(17) 0.91108(14) 0.26592(9) 0.0409(4) Uani 1 1 d . . . . .
F4 F 0.95689(19) 1.12271(15) 0.17368(9) 0.0475(4) Uani 1 1 d . . . . .
F2 F 0.54775(18) 1.14431(14) 0.10732(9) 0.0466(4) Uani 1 1 d . . . . .
F9 F 0.3995(2) 1.08994(14) 0.44647(9) 0.0485(4) Uani 1 1 d . . . . .
F7 F 0.25396(17) 0.79984(16) 0.40887(10) 0.0496(4) Uani 1 1 d . . . . .
F12 F 0.9230(2) 0.64192(15) 0.55388(8) 0.0476(4) Uani 1 1 d . . . . .
F14 F 1.26859(17) 0.58422(16) 0.33657(9) 0.0485(4) Uani 1 1 d . . . . .
F13 F 1.19985(19) 0.56364(16) 0.48871(9) 0.0502(4) Uani 1 1 d . . . . .
F8 F 0.19294(18) 1.00014(17) 0.46586(9) 0.0515(4) Uani 1 1 d . . . . .
F3 F 0.7395(2) 1.24698(15) 0.09559(9) 0.0510(4) Uani 1 1 d . . . . .
N1 N 0.7688(2) 0.64360(18) 0.20042(11) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.8467(2) 0.46131(17) 0.26942(11) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.7871(3) 0.6610(2) 0.26741(13) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.8351(3) 0.5449(2) 0.30807(13) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.857592 0.524523 0.356712 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8063(3) 0.5227(2) 0.20341(13) 0.0319(5) Uani 1 1 d . . . . .
C34 C 0.5991(3) 0.8334(2) 0.34939(13) 0.0311(5) Uani 1 1 d . . . . .
C40 C 0.8808(3) 0.7218(2) 0.35713(13) 0.0302(5) Uani 1 1 d . . . . .
C16 C 0.8908(3) 0.3299(2) 0.29645(13) 0.0316(5) Uani 1 1 d . . . . .
C35 C 0.4898(3) 0.7915(2) 0.36229(13) 0.0323(5) Uani 1 1 d . . . . .
C29 C 0.6667(3) 0.9738(2) 0.19448(14) 0.0323(5) Uani 1 1 d . . . . .
C28 C 0.7738(3) 0.9045(2) 0.23738(13) 0.0304(5) Uani 1 1 d . . . . .
C4 C 0.7267(3) 0.7287(2) 0.13133(13) 0.0325(5) Uani 1 1 d . . . . .
C45 C 1.0246(3) 0.6761(2) 0.32798(13) 0.0319(5) Uani 1 1 d . . . . .
C39 C 0.5597(3) 0.9353(2) 0.38016(13) 0.0334(5) Uani 1 1 d . . . . .
C21 C 0.7863(3) 0.2828(2) 0.33773(14) 0.0357(6) Uani 1 1 d . . . . .
C37 C 0.3224(3) 0.9471(3) 0.42801(14) 0.0390(6) Uani 1 1 d . . . . .
C38 C 0.4272(3) 0.9925(2) 0.41836(14) 0.0376(6) Uani 1 1 d . . . . .
C44 C 1.1324(3) 0.6247(2) 0.36991(15) 0.0369(6) Uani 1 1 d . . . . .
C33 C 0.8687(3) 0.9617(2) 0.22776(14) 0.0336(5) Uani 1 1 d . . . . .
C32 C 0.8598(3) 1.0739(2) 0.18070(14) 0.0366(6) Uani 1 1 d . . . . .
C41 C 0.8538(3) 0.7045(2) 0.43495(14) 0.0339(5) Uani 1 1 d . . . . .
C31 C 0.7508(3) 1.1370(2) 0.14034(14) 0.0383(6) Uani 1 1 d . . . . .
C36 C 0.3544(3) 0.8461(3) 0.39966(14) 0.0382(6) Uani 1 1 d . . . . .
C42 C 0.9582(3) 0.6546(2) 0.47919(14) 0.0378(6) Uani 1 1 d . . . . .
C30 C 0.6544(3) 1.0851(2) 0.14667(14) 0.0371(6) Uani 1 1 d . . . . .
C9 C 0.8286(3) 0.7709(2) 0.08008(14) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.5926(3) 0.7547(2) 0.11618(14) 0.0371(6) Uani 1 1 d . . . . .
C25 C 0.6302(3) 0.3616(2) 0.34938(16) 0.0398(6) Uani 1 1 d . . . . .
H25 H 0.621512 0.448055 0.325094 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0354(3) 0.2584(2) 0.28216(15) 0.0371(6) Uani 1 1 d . . . . .
C43 C 1.0977(3) 0.6148(2) 0.44621(15) 0.0390(6) Uani 1 1 d . . . . .
C13 C 0.9759(3) 0.7354(3) 0.09519(15) 0.0411(6) Uani 1 1 d . . . . .
H13 H 0.970516 0.713775 0.150800 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4787(3) 0.7109(3) 0.17047(16) 0.0419(6) Uani 1 1 d . . . . .
H10 H 0.519131 0.656389 0.216012 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8323(3) 0.1570(2) 0.36662(16) 0.0438(7) Uani 1 1 d . . . . .
H20 H 0.764851 0.120918 0.394768 0.053 Uiso 1 1 calc R U . . .
C22 C 1.1442(3) 0.3119(3) 0.23343(16) 0.0441(6) Uani 1 1 d . . . . .
H22 H 1.096355 0.403205 0.221805 0.053 Uiso 1 1 calc R U . . .
C18 C 1.0740(3) 0.1332(3) 0.31220(16) 0.0451(7) Uani 1 1 d . . . . .
H18 H 1.170694 0.080722 0.303023 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9741(4) 0.0842(2) 0.35503(17) 0.0457(7) Uani 1 1 d . . . . .
H19 H 1.003465 -0.000812 0.376830 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5631(3) 0.8268(3) 0.04622(15) 0.0443(7) Uani 1 1 d . . . . .
H6 H 0.473689 0.845791 0.033690 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7905(3) 0.8442(3) 0.01164(14) 0.0424(6) Uani 1 1 d . . . . .
H8 H 0.855895 0.876298 -0.024075 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3492(3) 0.8193(3) 0.19486(18) 0.0473(7) Uani 1 1 d . . . . .
H12A H 0.378273 0.865253 0.217919 0.071 Uiso 1 1 calc R U . . .
H12B H 0.279123 0.788814 0.231274 0.071 Uiso 1 1 calc R U . . .
H12C H 0.307023 0.873161 0.151031 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6599(4) 0.8709(3) -0.00494(15) 0.0475(7) Uani 1 1 d . . . . .
H7 H 0.636634 0.920017 -0.052037 0.057 Uiso 1 1 calc R U . . .
C15 C 1.0320(4) 0.8402(3) 0.06494(17) 0.0487(7) Uani 1 1 d . . . . .
H15A H 1.052899 0.854869 0.010054 0.073 Uiso 1 1 calc R U . . .
H15B H 1.118827 0.818006 0.084247 0.073 Uiso 1 1 calc R U . . .
H15C H 0.960179 0.914776 0.081145 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4320(4) 0.6372(3) 0.1361(2) 0.0551(8) Uani 1 1 d . . . . .
H11A H 0.386259 0.690707 0.093320 0.083 Uiso 1 1 calc R U . . .
H11B H 0.364715 0.605091 0.173913 0.083 Uiso 1 1 calc R U . . .
H11C H 0.515168 0.568894 0.119311 0.083 Uiso 1 1 calc R U . . .
B1 B 0.7601(3) 0.7806(2) 0.30105(15) 0.0304(6) Uani 1 1 d . . . . .
C14 C 1.0792(4) 0.6219(3) 0.0641(2) 0.0560(8) Uani 1 1 d . . . . .
H14A H 1.046576 0.553388 0.087794 0.084 Uiso 1 1 calc R U . . .
H14B H 1.173734 0.600362 0.074723 0.084 Uiso 1 1 calc R U . . .
H14C H 1.083548 0.639013 0.009786 0.084 Uiso 1 1 calc R U . . .
C23 C 1.2011(4) 0.2673(3) 0.16005(19) 0.0584(8) Uani 1 1 d . . . . .
H23A H 1.248981 0.177941 0.170199 0.088 Uiso 1 1 calc R U . . .
H23B H 1.268660 0.305223 0.128558 0.088 Uiso 1 1 calc R U . . .
H23C H 1.122272 0.289997 0.133974 0.088 Uiso 1 1 calc R U . . .
C26 C 0.5515(4) 0.3246(3) 0.3095(3) 0.0670(10) Uani 1 1 d . . . . .
H26A H 0.592421 0.332784 0.256026 0.101 Uiso 1 1 calc R U . . .
H26B H 0.450996 0.377993 0.315804 0.101 Uiso 1 1 calc R U . . .
H26C H 0.560239 0.239255 0.331024 0.101 Uiso 1 1 calc R U . . .
C27 C 0.5665(4) 0.3596(4) 0.4310(2) 0.0737(12) Uani 1 1 d . . . . .
H27A H 0.570965 0.276364 0.456319 0.111 Uiso 1 1 calc R U . . .
H27B H 0.467236 0.416083 0.435678 0.111 Uiso 1 1 calc R U . . .
H27C H 0.619679 0.385106 0.454088 0.111 Uiso 1 1 calc R U . . .
C24 C 1.2665(4) 0.2806(5) 0.2736(2) 0.0720(11) Uani 1 1 d . . . . .
H24A H 1.228848 0.309822 0.320852 0.108 Uiso 1 1 calc R U . . .
H24B H 1.332108 0.320313 0.241675 0.108 Uiso 1 1 calc R U . . .
H24C H 1.316963 0.191516 0.283923 0.108 Uiso 1 1 calc R U . . .
H1 H 0.844(4) 0.365(3) 0.164(2) 0.058(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.720(3) . ?
F15 C45 1.353(3) . ?
F1 C29 1.349(3) . ?
F10 C39 1.359(3) . ?
F6 C35 1.358(3) . ?
F11 C41 1.349(3) . ?
F5 C33 1.348(3) . ?
F4 C32 1.345(3) . ?
F2 C30 1.344(3) . ?
F9 C38 1.337(3) . ?
F7 C36 1.345(3) . ?
F12 C42 1.340(3) . ?
F14 C44 1.340(3) . ?
F13 C43 1.347(3) . ?
F8 C37 1.339(3) . ?
F3 C31 1.344(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.419(3) . ?
N1 C4 1.461(3) . ?
N2 C1 1.337(3) . ?
N2 C3 1.371(3) . ?
N2 C16 1.448(3) . ?
C2 C3 1.359(3) . ?
C2 B1 1.651(4) . ?
C34 C35 1.383(4) . ?
C34 C39 1.388(4) . ?
C34 B1 1.647(4) . ?
C40 C45 1.388(4) . ?
C40 C41 1.392(3) . ?
C40 B1 1.671(3) . ?
C16 C21 1.398(4) . ?
C16 C17 1.399(4) . ?
C35 C36 1.381(4) . ?
C29 C30 1.377(3) . ?
C29 C28 1.398(3) . ?
C28 C33 1.389(3) . ?
C28 B1 1.674(3) . ?
C4 C9 1.401(4) . ?
C4 C5 1.403(4) . ?
C45 C44 1.386(3) . ?
C39 C38 1.374(4) . ?
C21 C20 1.393(4) . ?
C21 C25 1.511(4) . ?
C37 C36 1.367(4) . ?
C37 C38 1.379(4) . ?
C44 C43 1.372(4) . ?
C33 C32 1.385(3) . ?
C32 C31 1.376(4) . ?
C41 C42 1.388(4) . ?
C31 C30 1.369(4) . ?
C42 C43 1.365(4) . ?
C9 C8 1.398(3) . ?
C9 C13 1.511(4) . ?
C5 C6 1.396(3) . ?
C5 C10 1.525(4) . ?
C25 C27 1.504(5) . ?
C25 C26 1.521(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.514(4) . ?
C13 C14 1.525(5) . ?
C13 C15 1.530(4) . ?
C10 C12 1.529(4) . ?
C10 C11 1.536(4) . ?
C20 C19 1.377(5) . ?
C22 C23 1.517(5) . ?
C22 C24 1.528(4) . ?
C18 C19 1.379(5) . ?
C6 C7 1.373(4) . ?
C8 C7 1.378(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
C1 N1 C2 109.88(18) . . ?
C1 N1 C4 117.6(2) . . ?
C2 N1 C4 132.4(2) . . ?
C1 N2 C3 108.03(19) . . ?
C1 N2 C16 126.1(2) . . ?
C3 N2 C16 125.86(19) . . ?
C3 C2 N1 103.2(2) . . ?
C3 C2 B1 121.3(2) . . ?
N1 C2 B1 135.43(19) . . ?
C2 C3 N2 110.9(2) . . ?
N2 C1 N1 108.0(2) . . ?
N2 C1 S1 126.82(19) . . ?
N1 C1 S1 125.16(17) . . ?
C35 C34 C39 112.7(2) . . ?
C35 C34 B1 128.1(2) . . ?
C39 C34 B1 119.2(2) . . ?
C45 C40 C41 112.7(2) . . ?
C45 C40 B1 120.6(2) . . ?
C41 C40 B1 126.5(2) . . ?
C21 C16 C17 124.0(2) . . ?
C21 C16 N2 117.6(2) . . ?
C17 C16 N2 118.4(2) . . ?
F6 C35 C36 115.2(2) . . ?
F6 C35 C34 120.5(2) . . ?
C36 C35 C34 124.4(2) . . ?
F1 C29 C30 115.2(2) . . ?
F1 C29 C28 119.3(2) . . ?
C30 C29 C28 125.5(2) . . ?
C33 C28 C29 112.2(2) . . ?
C33 C28 B1 128.2(2) . . ?
C29 C28 B1 118.8(2) . . ?
C9 C4 C5 123.2(2) . . ?
C9 C4 N1 117.6(2) . . ?
C5 C4 N1 119.0(2) . . ?
F15 C45 C44 115.5(2) . . ?
F15 C45 C40 119.6(2) . . ?
C44 C45 C40 124.8(2) . . ?
F10 C39 C38 115.7(2) . . ?
F10 C39 C34 119.0(2) . . ?
C38 C39 C34 125.3(2) . . ?
C20 C21 C16 116.5(3) . . ?
C20 C21 C25 120.7(2) . . ?
C16 C21 C25 122.7(2) . . ?
F8 C37 C36 121.2(3) . . ?
F8 C37 C38 120.1(3) . . ?
C36 C37 C38 118.7(3) . . ?
F9 C38 C39 121.0(3) . . ?
F9 C38 C37 120.1(3) . . ?
C39 C38 C37 119.0(2) . . ?
F14 C44 C43 120.4(2) . . ?
F14 C44 C45 120.6(2) . . ?
C43 C44 C45 119.1(3) . . ?
F5 C33 C32 114.5(2) . . ?
F5 C33 C28 121.3(2) . . ?
C32 C33 C28 124.3(2) . . ?
F4 C32 C31 119.0(2) . . ?
F4 C32 C33 120.7(2) . . ?
C31 C32 C33 120.2(2) . . ?
F11 C41 C42 114.3(2) . . ?
F11 C41 C40 121.3(2) . . ?
C42 C41 C40 124.3(3) . . ?
F3 C31 C30 120.7(2) . . ?
F3 C31 C32 120.8(2) . . ?
C30 C31 C32 118.5(2) . . ?
F7 C36 C37 119.7(3) . . ?
F7 C36 C35 120.3(3) . . ?
C37 C36 C35 120.0(3) . . ?
F12 C42 C43 120.0(2) . . ?
F12 C42 C41 120.6(3) . . ?
C43 C42 C41 119.5(2) . . ?
F2 C30 C31 119.7(2) . . ?
F2 C30 C29 120.9(2) . . ?
C31 C30 C29 119.4(2) . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 120.5(2) . . ?
C4 C9 C13 122.6(2) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 118.6(2) . . ?
C4 C5 C10 124.8(2) . . ?
C27 C25 C21 112.4(2) . . ?
C27 C25 C26 112.4(3) . . ?
C21 C25 C26 109.9(3) . . ?
C18 C17 C16 116.5(3) . . ?
C18 C17 C22 121.2(3) . . ?
C16 C17 C22 122.3(2) . . ?
F13 C43 C42 120.0(2) . . ?
F13 C43 C44 120.6(3) . . ?
C42 C43 C44 119.4(2) . . ?
C9 C13 C14 110.9(3) . . ?
C9 C13 C15 112.9(2) . . ?
C14 C13 C15 110.5(3) . . ?
C5 C10 C12 110.9(2) . . ?
C5 C10 C11 111.9(3) . . ?
C12 C10 C11 109.3(2) . . ?
C19 C20 C21 121.1(3) . . ?
C17 C22 C23 110.7(3) . . ?
C17 C22 C24 111.6(2) . . ?
C23 C22 C24 110.0(3) . . ?
C19 C18 C17 121.1(3) . . ?
C20 C19 C18 120.8(2) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C8 C9 121.2(3) . . ?
C6 C7 C8 120.4(2) . . ?
C34 B1 C2 112.6(2) . . ?
C34 B1 C40 110.5(2) . . ?
C2 B1 C40 102.04(19) . . ?
C34 B1 C28 103.23(19) . . ?
C2 B1 C28 115.9(2) . . ?
C40 B1 C28 112.86(19) . . ?

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 N1 C2 C3 -0.5(3) . . . . ?
C4 N1 C2 C3 -176.6(3) . . . . ?
C1 N1 C2 B1 -178.6(3) . . . . ?
C4 N1 C2 B1 5.2(5) . . . . ?
N1 C2 C3 N2 0.3(3) . . . . ?
B1 C2 C3 N2 178.8(2) . . . . ?
C1 N2 C3 C2 0.0(3) . . . . ?
C16 N2 C3 C2 -178.3(2) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C16 N2 C1 N1 178.0(2) . . . . ?
C3 N2 C1 S1 177.61(19) . . . . ?
C16 N2 C1 S1 -4.1(4) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C4 N1 C1 N2 177.3(2) . . . . ?
C2 N1 C1 S1 -177.46(19) . . . . ?
C4 N1 C1 S1 -0.7(3) . . . . ?
C1 N2 C16 C21 -90.5(3) . . . . ?
C3 N2 C16 C21 87.5(3) . . . . ?
C1 N2 C16 C17 91.8(3) . . . . ?
C3 N2 C16 C17 -90.2(3) . . . . ?
C39 C34 C35 F6 -178.4(2) . . . . ?
B1 C34 C35 F6 4.1(3) . . . . ?
C39 C34 C35 C36 1.8(3) . . . . ?
B1 C34 C35 C36 -175.7(2) . . . . ?
F1 C29 C28 C33 -176.6(2) . . . . ?
C30 C29 C28 C33 1.1(4) . . . . ?
F1 C29 C28 B1 -5.8(4) . . . . ?
C30 C29 C28 B1 171.9(3) . . . . ?
C1 N1 C4 C9 -98.9(3) . . . . ?
C2 N1 C4 C9 77.0(4) . . . . ?
C1 N1 C4 C5 75.0(3) . . . . ?
C2 N1 C4 C5 -109.1(3) . . . . ?
C41 C40 C45 F15 176.4(2) . . . . ?
B1 C40 C45 F15 0.5(3) . . . . ?
C41 C40 C45 C44 -3.5(4) . . . . ?
B1 C40 C45 C44 -179.4(2) . . . . ?
C35 C34 C39 F10 176.73(19) . . . . ?
B1 C34 C39 F10 -5.5(3) . . . . ?
C35 C34 C39 C38 -1.2(3) . . . . ?
B1 C34 C39 C38 176.5(2) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
N2 C16 C21 C20 -176.6(2) . . . . ?
C17 C16 C21 C25 -177.3(2) . . . . ?
N2 C16 C21 C25 5.1(4) . . . . ?
F10 C39 C38 F9 1.6(3) . . . . ?
C34 C39 C38 F9 179.6(2) . . . . ?
F10 C39 C38 C37 -177.9(2) . . . . ?
C34 C39 C38 C37 0.1(4) . . . . ?
F8 C37 C38 F9 -0.3(3) . . . . ?
C36 C37 C38 F9 -179.0(2) . . . . ?
F8 C37 C38 C39 179.1(2) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
F15 C45 C44 F14 0.9(3) . . . . ?
C40 C45 C44 F14 -179.2(2) . . . . ?
F15 C45 C44 C43 -178.6(2) . . . . ?
C40 C45 C44 C43 1.3(4) . . . . ?
C29 C28 C33 F5 178.2(2) . . . . ?
B1 C28 C33 F5 8.4(4) . . . . ?
C29 C28 C33 C32 -0.6(4) . . . . ?
B1 C28 C33 C32 -170.3(3) . . . . ?
F5 C33 C32 F4 2.0(4) . . . . ?
C28 C33 C32 F4 -179.2(2) . . . . ?
F5 C33 C32 C31 -178.0(2) . . . . ?
C28 C33 C32 C31 0.9(4) . . . . ?
C45 C40 C41 F11 -174.3(2) . . . . ?
B1 C40 C41 F11 1.3(4) . . . . ?
C45 C40 C41 C42 4.1(4) . . . . ?
B1 C40 C41 C42 179.7(2) . . . . ?
F4 C32 C31 F3 -1.3(4) . . . . ?
C33 C32 C31 F3 178.7(3) . . . . ?
F4 C32 C31 C30 178.6(3) . . . . ?
C33 C32 C31 C30 -1.5(4) . . . . ?
F8 C37 C36 F7 0.9(4) . . . . ?
C38 C37 C36 F7 179.6(2) . . . . ?
F8 C37 C36 C35 -178.5(2) . . . . ?
C38 C37 C36 C35 0.1(4) . . . . ?
F6 C35 C36 F7 -0.6(3) . . . . ?
C34 C35 C36 F7 179.2(2) . . . . ?
F6 C35 C36 C37 178.9(2) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
F11 C41 C42 F12 -2.0(3) . . . . ?
C40 C41 C42 F12 179.5(2) . . . . ?
F11 C41 C42 C43 176.0(2) . . . . ?
C40 C41 C42 C43 -2.5(4) . . . . ?
F3 C31 C30 F2 0.4(4) . . . . ?
C32 C31 C30 F2 -179.4(3) . . . . ?
F3 C31 C30 C29 -178.3(3) . . . . ?
C32 C31 C30 C29 1.9(4) . . . . ?
F1 C29 C30 F2 -2.7(4) . . . . ?
C28 C29 C30 F2 179.5(2) . . . . ?
F1 C29 C30 C31 176.0(2) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C5 C4 C9 C8 1.3(4) . . . . ?
N1 C4 C9 C8 175.0(2) . . . . ?
C5 C4 C9 C13 -176.0(3) . . . . ?
N1 C4 C9 C13 -2.3(4) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
N1 C4 C5 C6 -173.8(2) . . . . ?
C9 C4 C5 C10 -179.8(3) . . . . ?
N1 C4 C5 C10 6.6(4) . . . . ?
C20 C21 C25 C27 61.3(4) . . . . ?
C16 C21 C25 C27 -120.5(3) . . . . ?
C20 C21 C25 C26 -64.7(3) . . . . ?
C16 C21 C25 C26 113.6(3) . . . . ?
C21 C16 C17 C18 -0.5(4) . . . . ?
N2 C16 C17 C18 177.1(2) . . . . ?
C21 C16 C17 C22 176.4(2) . . . . ?
N2 C16 C17 C22 -6.0(4) . . . . ?
F12 C42 C43 F13 -0.5(4) . . . . ?
C41 C42 C43 F13 -178.5(2) . . . . ?
F12 C42 C43 C44 177.9(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
F14 C44 C43 F13 -0.4(4) . . . . ?
C45 C44 C43 F13 179.1(2) . . . . ?
F14 C44 C43 C42 -178.8(2) . . . . ?
C45 C44 C43 C42 0.6(4) . . . . ?
C8 C9 C13 C14 -85.0(3) . . . . ?
C4 C9 C13 C14 92.2(3) . . . . ?
C8 C9 C13 C15 39.6(4) . . . . ?
C4 C9 C13 C15 -143.2(3) . . . . ?
C6 C5 C10 C12 -65.2(3) . . . . ?
C4 C5 C10 C12 114.4(3) . . . . ?
C6 C5 C10 C11 57.1(4) . . . . ?
C4 C5 C10 C11 -123.3(3) . . . . ?
C16 C21 C20 C19 0.4(4) . . . . ?
C25 C21 C20 C19 178.8(3) . . . . ?
C18 C17 C22 C23 66.8(3) . . . . ?
C16 C17 C22 C23 -110.0(3) . . . . ?
C18 C17 C22 C24 -56.1(4) . . . . ?
C16 C17 C22 C24 127.1(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C22 C17 C18 C19 -178.4(3) . . . . ?
C21 C20 C19 C18 -2.3(5) . . . . ?
C17 C18 C19 C20 2.8(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C10 C5 C6 C7 179.0(3) . . . . ?
C4 C9 C8 C7 -1.6(4) . . . . ?
C13 C9 C8 C7 175.8(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C9 C8 C7 C6 0.8(5) . . . . ?
C35 C34 B1 C2 -1.6(3) . . . . ?
C39 C34 B1 C2 -178.9(2) . . . . ?
C35 C34 B1 C40 -114.9(3) . . . . ?
C39 C34 B1 C40 67.7(3) . . . . ?
C35 C34 B1 C28 124.2(2) . . . . ?
C39 C34 B1 C28 -53.2(3) . . . . ?
C3 C2 B1 C34 -88.3(3) . . . . ?
N1 C2 B1 C34 89.6(3) . . . . ?
C3 C2 B1 C40 30.2(3) . . . . ?
N1 C2 B1 C40 -151.9(3) . . . . ?
C3 C2 B1 C28 153.2(2) . . . . ?
N1 C2 B1 C28 -28.9(4) . . . . ?
C45 C40 B1 C34 -177.5(2) . . . . ?
C41 C40 B1 C34 7.2(3) . . . . ?
C45 C40 B1 C2 62.6(3) . . . . ?
C41 C40 B1 C2 -112.7(3) . . . . ?
C45 C40 B1 C28 -62.5(3) . . . . ?
C41 C40 B1 C28 122.2(3) . . . . ?
C33 C28 B1 C34 118.1(3) . . . . ?
C29 C28 B1 C34 -51.1(3) . . . . ?
C33 C28 B1 C2 -118.4(3) . . . . ?
C29 C28 B1 C2 72.5(3) . . . . ?
C33 C28 B1 C40 -1.2(4) . . . . ?
C29 C28 B1 C40 -170.4(2) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.062




#=============================================================================
# end of cif data for "ph59ph" (10)
#=============================================================================

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

data_ph39ph
_database_code_depnum_ccdc_archive 'CCDC 2013325'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H59 B F15 Li N2 O4'
_chemical_formula_weight         1138.81

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'

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

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

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

_cell_length_a                   10.6547(2)
_cell_length_b                   36.0847(4)
_cell_length_c                   14.6984(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.136(2)
_cell_angle_gamma                90
_cell_volume                     5338.85(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    63383
_cell_measurement_theta_min      3.4030
_cell_measurement_theta_max      77.5820

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_T_min  0.56647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112445
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         77.764
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11276
_reflns_number_gt                10489
_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 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 Two methyl groups in a isopropyl moiety and one carbon atom in a the 
 molecule are disordered and were refined over two positions. No restraints 
 were applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+3.0345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11276
_refine_ls_number_parameters     760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
F5 F 0.44275(8) 0.70958(2) 0.45417(6) 0.02644(18) Uani 1 1 d . . . . .
F11 F 0.52071(9) 0.68054(3) 0.22540(6) 0.02967(19) Uani 1 1 d . . . . .
F6 F 0.52547(9) 0.59868(3) 0.23175(6) 0.0305(2) Uani 1 1 d . . . . .
F15 F 0.32707(9) 0.61498(3) 0.42575(6) 0.0337(2) Uani 1 1 d . . . . .
F10 F 0.87420(9) 0.63527(3) 0.51380(6) 0.0323(2) Uani 1 1 d . . . . .
F12 F 0.28259(11) 0.68805(3) 0.09484(7) 0.0387(2) Uani 1 1 d . . . . .
F1 F 0.83085(10) 0.68583(3) 0.37211(8) 0.0381(2) Uani 1 1 d . . . . .
F4 F 0.49178(10) 0.78130(3) 0.45564(7) 0.0359(2) Uani 1 1 d . . . . .
F3 F 0.70090(11) 0.80684(3) 0.40354(7) 0.0400(2) Uani 1 1 d . . . . .
F7 F 0.69290(11) 0.55600(3) 0.18491(7) 0.0410(2) Uani 1 1 d . . . . .
F9 F 1.03936(9) 0.59180(3) 0.46309(8) 0.0389(2) Uani 1 1 d . . . . .
F13 F 0.06348(10) 0.65894(3) 0.12545(8) 0.0439(3) Uani 1 1 d . . . . .
F8 F 0.95192(11) 0.55097(3) 0.29773(8) 0.0431(3) Uani 1 1 d . . . . .
O1 O 0.58872(10) 0.61447(3) 0.75258(7) 0.0248(2) Uani 1 1 d . . . . .
F14 F 0.09174(10) 0.62237(3) 0.29235(8) 0.0447(3) Uani 1 1 d . . . . .
F2 F 0.86970(11) 0.75719(3) 0.36689(8) 0.0439(3) Uani 1 1 d . . . . .
N1 N 0.58461(11) 0.64154(3) 0.60619(8) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.60890(11) 0.58154(3) 0.62178(8) 0.0201(2) Uani 1 1 d . . . . .
O200 O 0.44383(13) 0.58835(3) 0.91609(9) 0.0378(3) Uani 1 1 d . . . . .
O100 O 0.62465(13) 0.65373(3) 0.95220(8) 0.0341(3) Uani 1 1 d . . . . .
O300 O 0.74923(13) 0.57794(3) 0.95919(9) 0.0403(3) Uani 1 1 d . . . . .
C1 C 0.59291(13) 0.61264(4) 0.66898(9) 0.0199(3) Uani 1 1 d . . . . .
C16 C 0.63550(14) 0.54518(4) 0.66293(10) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.61393(14) 0.59147(4) 0.53109(10) 0.0212(3) Uani 1 1 d . . . . .
H3 H 0.626526 0.574613 0.485204 0.025 Uiso 1 1 calc R U . . .
C40 C 0.43863(14) 0.64888(4) 0.33595(10) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.59831(13) 0.62850(4) 0.51800(9) 0.0195(3) Uani 1 1 d . . . . .
C28 C 0.63866(14) 0.69232(4) 0.42155(10) 0.0231(3) Uani 1 1 d . . . . .
C34 C 0.68921(14) 0.62113(4) 0.37589(10) 0.0234(3) Uani 1 1 d . . . . .
C33 C 0.55583(14) 0.71967(4) 0.43821(10) 0.0235(3) Uani 1 1 d . . . . .
C41 C 0.41643(15) 0.66684(4) 0.24824(10) 0.0237(3) Uani 1 1 d . . . . .
C4 C 0.56945(14) 0.67862(4) 0.63808(9) 0.0211(3) Uani 1 1 d . . . . .
C9 C 0.44449(15) 0.68929(4) 0.64152(10) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.68151(15) 0.70168(4) 0.66957(10) 0.0236(3) Uani 1 1 d . . . . .
C21 C 0.52961(15) 0.52334(4) 0.66708(11) 0.0258(3) Uani 1 1 d . . . . .
C45 C 0.32404(15) 0.63406(4) 0.34629(10) 0.0253(3) Uani 1 1 d . . . . .
C35 C 0.65226(15) 0.59940(4) 0.29310(10) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.66462(17) 0.73673(4) 0.70428(11) 0.0288(3) Uani 1 1 d . . . . .
H6 H 0.738236 0.753141 0.725393 0.035 Uiso 1 1 calc R U . . .
C10 C 0.81575(15) 0.68860(4) 0.66688(11) 0.0271(3) Uani 1 1 d . . . . .
H10 H 0.798762 0.673021 0.607789 0.033 Uiso 1 1 calc R U . . .
C39 C 0.82309(15) 0.61652(4) 0.43068(11) 0.0271(3) Uani 1 1 d . . . . .
C44 C 0.19869(15) 0.63722(5) 0.27739(12) 0.0304(3) Uani 1 1 d . . . . .
C42 C 0.29406(16) 0.67077(4) 0.17803(10) 0.0281(3) Uani 1 1 d . . . . .
C17 C 0.76683(14) 0.53257(4) 0.69400(11) 0.0254(3) Uani 1 1 d . . . . .
C29 C 0.74421(15) 0.70747(4) 0.39715(11) 0.0280(3) Uani 1 1 d . . . . .
C38 C 0.91200(15) 0.59402(5) 0.40635(12) 0.0308(3) Uani 1 1 d . . . . .
C18 C 0.79019(15) 0.49629(4) 0.72843(11) 0.0286(3) Uani 1 1 d . . . . .
H18 H 0.878285 0.486845 0.749212 0.034 Uiso 1 1 calc R U . . .
C8 C 0.43372(16) 0.72457(4) 0.67763(11) 0.0286(3) Uani 1 1 d . . . . .
H8 H 0.350483 0.732609 0.681064 0.034 Uiso 1 1 calc R U . . .
C31 C 0.68179(17) 0.77039(4) 0.41099(11) 0.0305(3) Uani 1 1 d . . . . .
C20 C 0.55811(16) 0.48751(4) 0.70341(13) 0.0320(3) Uani 1 1 d . . . . .
H20 H 0.488116 0.472145 0.708183 0.038 Uiso 1 1 calc R U . . .
C13 C 0.32266(15) 0.66439(4) 0.60809(11) 0.0280(3) Uani 1 1 d . . . . .
H13 H 0.347878 0.641506 0.579823 0.034 Uiso 1 1 calc R U . . .
C19 C 0.68689(16) 0.47392(4) 0.73270(12) 0.0298(3) Uani 1 1 d . . . . .
H19 H 0.704212 0.449213 0.755728 0.036 Uiso 1 1 calc R U . . .
C32 C 0.57611(16) 0.75745(4) 0.43611(10) 0.0277(3) Uani 1 1 d . . . . .
C37 C 0.86840(17) 0.57358(5) 0.32287(12) 0.0327(3) Uani 1 1 d . . . . .
C25 C 0.38760(16) 0.53767(5) 0.62995(14) 0.0344(4) Uani 1 1 d . . . . .
H25A H 0.388920 0.562967 0.602471 0.041 Uiso 0.497(8) 1 calc R U P A 2
H25 H 0.393610 0.565033 0.641389 0.041 Uiso 0.503(8) 1 calc R U P A 1
C43 C 0.18361(16) 0.65587(4) 0.19278(11) 0.0309(3) Uani 1 1 d . . . . .
C7 C 0.54230(18) 0.74793(4) 0.70839(11) 0.0318(3) Uani 1 1 d . . . . .
H7 H 0.532943 0.771831 0.732511 0.038 Uiso 1 1 calc R U . . .
C36 C 0.73800(17) 0.57632(4) 0.26637(11) 0.0308(3) Uani 1 1 d . . . . .
C30 C 0.76604(16) 0.74516(5) 0.39198(11) 0.0313(3) Uani 1 1 d . . . . .
C11 C 0.88573(16) 0.66382(5) 0.75349(12) 0.0326(3) Uani 1 1 d . . . . .
H11A H 0.908974 0.678557 0.812709 0.049 Uiso 1 1 calc R U . . .
H11B H 0.966699 0.653467 0.745818 0.049 Uiso 1 1 calc R U . . .
H11C H 0.826200 0.643607 0.757271 0.049 Uiso 1 1 calc R U . . .
C22 C 0.88094(16) 0.55687(5) 0.68916(14) 0.0400(4) Uani 1 1 d . . . . .
H22 H 0.844060 0.582073 0.667590 0.048 Uiso 1 1 calc R U . . .
C12 C 0.90776(17) 0.72015(5) 0.65934(12) 0.0344(3) Uani 1 1 d . . . . .
H12A H 0.860223 0.736642 0.606244 0.052 Uiso 1 1 calc R U . . .
H12B H 0.985870 0.709846 0.647186 0.052 Uiso 1 1 calc R U . . .
H12C H 0.936110 0.734184 0.719761 0.052 Uiso 1 1 calc R U . . .
C15 C 0.20626(16) 0.68255(5) 0.53021(12) 0.0335(3) Uani 1 1 d . . . . .
H15A H 0.177381 0.704635 0.556744 0.050 Uiso 1 1 calc R U . . .
H15B H 0.132375 0.664948 0.508478 0.050 Uiso 1 1 calc R U . . .
H15C H 0.234563 0.689689 0.475597 0.050 Uiso 1 1 calc R U . . .
C14 C 0.27901(18) 0.65260(5) 0.69309(14) 0.0397(4) Uani 1 1 d . . . . .
H14A H 0.353068 0.640285 0.741651 0.060 Uiso 1 1 calc R U . . .
H14B H 0.203839 0.635452 0.670561 0.060 Uiso 1 1 calc R U . . .
H14C H 0.252169 0.674523 0.721523 0.060 Uiso 1 1 calc R U . . .
C303 C 0.88194(19) 0.53007(5) 1.04856(13) 0.0390(4) Uani 1 1 d . . . . .
H30A H 0.931476 0.507810 1.040325 0.047 Uiso 1 1 calc R U . . .
H30B H 0.850044 0.526241 1.104002 0.047 Uiso 1 1 calc R U . . .
C201 C 0.33358(18) 0.61206(5) 0.91479(14) 0.0402(4) Uani 1 1 d . . . . .
H20A H 0.257392 0.608087 0.855215 0.048 Uiso 1 1 calc R U . . .
H20B H 0.359961 0.638463 0.918276 0.048 Uiso 1 1 calc R U . . .
C101 C 0.6726(2) 0.68593(5) 0.91756(14) 0.0464(5) Uani 1 1 d . . . . .
H10A H 0.607323 0.694270 0.856022 0.056 Uiso 1 1 calc R U . . .
H10B H 0.757480 0.680381 0.906519 0.056 Uiso 1 1 calc R U . . .
C302 C 0.96697(19) 0.56463(6) 1.06164(14) 0.0433(4) Uani 1 1 d . . . . .
H30C H 1.019180 0.568591 1.130295 0.052 Uiso 1 1 calc R U . . .
H30D H 1.028395 0.563107 1.023766 0.052 Uiso 1 1 calc R U . . .
B1 B 0.59132(15) 0.64826(4) 0.41561(11) 0.0209(3) Uani 1 1 d . . . . .
C304 C 0.7684(2) 0.53856(5) 0.95796(14) 0.0418(4) Uani 1 1 d . . . . .
H30E H 0.790717 0.531152 0.900257 0.050 Uiso 1 1 calc R U . . .
H30F H 0.687013 0.525236 0.957703 0.050 Uiso 1 1 calc R U . . .
C202 C 0.2975(2) 0.60118(6) 1.00256(14) 0.0436(4) Uani 1 1 d . . . . .
H20C H 0.356340 0.613298 1.061569 0.052 Uiso 1 1 calc R U . . .
H20D H 0.203838 0.607272 0.994441 0.052 Uiso 1 1 calc R U . . .
C204 C 0.4403(2) 0.55575(5) 0.97299(14) 0.0432(4) Uani 1 1 d . . . . .
H20E H 0.522092 0.554175 1.029595 0.052 Uiso 1 1 calc R U . . .
H20F H 0.433155 0.533018 0.933886 0.052 Uiso 1 1 calc R U . . .
C203 C 0.3198(2) 0.55976(6) 1.00486(14) 0.0454(4) Uani 1 1 d . . . . .
H20G H 0.337389 0.549773 1.070604 0.054 Uiso 1 1 calc R U . . .
H20H H 0.242036 0.546830 0.960091 0.054 Uiso 1 1 calc R U . . .
C102 C 0.6929(2) 0.71542(6) 0.99278(16) 0.0491(5) Uani 1 1 d . . . . .
H10E H 0.614357 0.731839 0.978785 0.059 Uiso 0.809(8) 1 calc R U P B 4
H10F H 0.772464 0.730574 0.998234 0.059 Uiso 0.809(8) 1 calc R U P B 4
H10C H 0.788566 0.718331 1.029308 0.059 Uiso 0.191(8) 1 calc R U P B 3
H10D H 0.657926 0.739461 0.962540 0.059 Uiso 0.191(8) 1 calc R U P B 3
C105 C 0.6191(2) 0.66091(6) 1.04700(13) 0.0485(5) Uani 1 1 d . . . . .
H10I H 0.646956 0.638751 1.088460 0.058 Uiso 0.809(8) 1 calc R U P B 4
H10J H 0.527751 0.667720 1.043853 0.058 Uiso 0.809(8) 1 calc R U P B 4
H10G H 0.695889 0.649674 1.097026 0.058 Uiso 0.191(8) 1 calc R U P B 3
H10H H 0.535962 0.651111 1.054034 0.058 Uiso 0.191(8) 1 calc R U P B 3
C301 C 0.8661(2) 0.59498(6) 1.02443(17) 0.0534(6) Uani 1 1 d . . . . .
H30G H 0.845151 0.606954 1.078342 0.064 Uiso 1 1 calc R U . . .
H30H H 0.900893 0.614063 0.990581 0.064 Uiso 1 1 calc R U . . .
C24 C 0.9395(2) 0.54173(7) 0.6133(2) 0.0666(7) Uani 1 1 d . . . . .
H24A H 0.975536 0.516845 0.632125 0.100 Uiso 1 1 calc R U . . .
H24B H 1.010685 0.558180 0.609216 0.100 Uiso 1 1 calc R U . . .
H24C H 0.869541 0.540556 0.550396 0.100 Uiso 1 1 calc R U . . .
C103 C 0.7120(3) 0.69218(9) 1.08538(17) 0.0439(9) Uani 0.809(8) 1 d . . P B 4
H10K H 0.804749 0.683417 1.113667 0.053 Uiso 0.809(8) 1 calc R U P B 4
H10L H 0.686927 0.706450 1.134322 0.053 Uiso 0.809(8) 1 calc R U P B 4
C23 C 0.9865(3) 0.56107(9) 0.7864(2) 0.0855(11) Uani 1 1 d . . . . .
H23A H 0.946566 0.571297 0.832336 0.128 Uiso 1 1 calc R U . . .
H23B H 1.055990 0.577856 0.781010 0.128 Uiso 1 1 calc R U . . .
H23C H 1.025409 0.536787 0.809102 0.128 Uiso 1 1 calc R U . . .
C26 C 0.3279(6) 0.54067(18) 0.7079(4) 0.0449(13) Uani 0.497(8) 1 d . . P A 2
H26A H 0.322142 0.515977 0.733961 0.067 Uiso 0.497(8) 1 calc R U P A 2
H26B H 0.238729 0.551368 0.681858 0.067 Uiso 0.497(8) 1 calc R U P A 2
H26C H 0.383578 0.556649 0.759245 0.067 Uiso 0.497(8) 1 calc R U P A 2
Li1 Li 0.5969(3) 0.60759(7) 0.88017(19) 0.0300(5) Uani 1 1 d . . . . .
C27 C 0.2958(4) 0.51194(13) 0.5472(3) 0.0381(13) Uani 0.497(8) 1 d . . P A 2
H27A H 0.336976 0.508566 0.497116 0.057 Uiso 0.497(8) 1 calc R U P A 2
H27B H 0.208523 0.523583 0.519098 0.057 Uiso 0.497(8) 1 calc R U P A 2
H27C H 0.285287 0.487775 0.574254 0.057 Uiso 0.497(8) 1 calc R U P A 2
C27' C 0.3354(4) 0.53294(15) 0.5262(4) 0.0533(15) Uani 0.503(8) 1 d . . P A 1
H27D H 0.391899 0.546300 0.496263 0.080 Uiso 0.503(8) 1 calc R U P A 1
H27E H 0.244828 0.542806 0.501767 0.080 Uiso 0.503(8) 1 calc R U P A 1
H27F H 0.334408 0.506532 0.510394 0.080 Uiso 0.503(8) 1 calc R U P A 1
C26' C 0.3044(7) 0.5224(3) 0.6896(8) 0.090(3) Uani 0.503(8) 1 d . . P A 1
H26D H 0.276552 0.497015 0.669252 0.135 Uiso 0.503(8) 1 calc R U P A 1
H26E H 0.225666 0.538027 0.679579 0.135 Uiso 0.503(8) 1 calc R U P A 1
H26F H 0.357862 0.522544 0.758041 0.135 Uiso 0.503(8) 1 calc R U P A 1
C104 C 0.6237(17) 0.7039(3) 1.0539(10) 0.052(4) Uani 0.191(8) 1 d . . P B 3
H10M H 0.532710 0.714335 1.032778 0.062 Uiso 0.191(8) 1 calc R U P B 3
H10N H 0.670357 0.711945 1.120918 0.062 Uiso 0.191(8) 1 calc R U P B 3


_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
F5 C33 1.3509(17) . ?
F11 C41 1.3550(17) . ?
F6 C35 1.3565(18) . ?
F15 C45 1.3468(17) . ?
F10 C39 1.3457(18) . ?
F12 C42 1.3420(17) . ?
F1 C29 1.3493(18) . ?
F4 C32 1.3414(19) . ?
F3 C31 1.3409(18) . ?
F7 C36 1.3510(18) . ?
F9 C38 1.3422(18) . ?
F13 C43 1.3415(18) . ?
F8 C37 1.3452(18) . ?
O1 C1 1.2459(17) . ?
O1 Li1 1.865(3) . ?
F14 C44 1.3410(18) . ?
F2 C30 1.3458(18) . ?
N1 C1 1.3762(17) . ?
N1 C2 1.4307(17) . ?
N1 C4 1.4445(17) . ?
N2 C1 1.3591(18) . ?
N2 C3 1.3983(17) . ?
N2 C16 1.4334(17) . ?
O200 C201 1.448(2) . ?
O200 C204 1.451(2) . ?
O200 Li1 1.997(3) . ?
O100 C101 1.429(2) . ?
O100 C105 1.437(2) . ?
O100 Li1 1.943(3) . ?
O300 C304 1.437(2) . ?
O300 C301 1.437(2) . ?
O300 Li1 1.973(3) . ?
C16 C21 1.394(2) . ?
C16 C17 1.398(2) . ?
C3 C2 1.3522(19) . ?
C40 C45 1.386(2) . ?
C40 C41 1.3923(19) . ?
C40 B1 1.664(2) . ?
C2 B1 1.645(2) . ?
C28 C33 1.398(2) . ?
C28 C29 1.399(2) . ?
C28 B1 1.661(2) . ?
C34 C35 1.392(2) . ?
C34 C39 1.399(2) . ?
C34 B1 1.669(2) . ?
C33 C32 1.382(2) . ?
C41 C42 1.379(2) . ?
C4 C9 1.403(2) . ?
C4 C5 1.403(2) . ?
C9 C8 1.398(2) . ?
C9 C13 1.522(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.519(2) . ?
C21 C20 1.394(2) . ?
C21 C25 1.521(2) . ?
C45 C44 1.391(2) . ?
C35 C36 1.385(2) . ?
C6 C7 1.385(2) . ?
C10 C12 1.530(2) . ?
C10 C11 1.534(2) . ?
C39 C38 1.381(2) . ?
C44 C43 1.376(2) . ?
C42 C43 1.374(2) . ?
C17 C18 1.396(2) . ?
C17 C22 1.520(2) . ?
C29 C30 1.386(2) . ?
C38 C37 1.375(2) . ?
C18 C19 1.383(2) . ?
C8 C7 1.382(2) . ?
C31 C30 1.370(3) . ?
C31 C32 1.376(2) . ?
C20 C19 1.386(2) . ?
C13 C14 1.529(2) . ?
C13 C15 1.532(2) . ?
C37 C36 1.369(2) . ?
C25 C27' 1.452(5) . ?
C25 C26 1.485(6) . ?
C25 C26' 1.539(7) . ?
C25 C27 1.587(4) . ?
C22 C23 1.509(3) . ?
C22 C24 1.546(3) . ?
C303 C304 1.508(3) . ?
C303 C302 1.516(3) . ?
C201 C202 1.514(3) . ?
C101 C102 1.498(3) . ?
C302 C301 1.506(3) . ?
C202 C203 1.512(3) . ?
C204 C203 1.510(3) . ?
C102 C104 1.400(11) . ?
C102 C103 1.554(4) . ?
C105 C103 1.485(3) . ?
C105 C104 1.554(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Li1 168.40(13) . . ?
C1 N1 C2 110.80(11) . . ?
C1 N1 C4 118.29(11) . . ?
C2 N1 C4 130.87(11) . . ?
C1 N2 C3 108.98(11) . . ?
C1 N2 C16 125.51(11) . . ?
C3 N2 C16 124.95(11) . . ?
C201 O200 C204 108.19(14) . . ?
C201 O200 Li1 121.36(13) . . ?
C204 O200 Li1 127.76(14) . . ?
C101 O100 C105 109.39(13) . . ?
C101 O100 Li1 120.73(13) . . ?
C105 O100 Li1 129.46(14) . . ?
C304 O300 C301 109.65(14) . . ?
C304 O300 Li1 128.45(14) . . ?
C301 O300 Li1 121.76(13) . . ?
O1 C1 N2 126.75(13) . . ?
O1 C1 N1 127.30(13) . . ?
N2 C1 N1 105.94(11) . . ?
C21 C16 C17 122.64(13) . . ?
C21 C16 N2 119.01(12) . . ?
C17 C16 N2 118.30(12) . . ?
C2 C3 N2 110.34(12) . . ?
C45 C40 C41 113.13(13) . . ?
C45 C40 B1 127.65(12) . . ?
C41 C40 B1 119.20(12) . . ?
C3 C2 N1 103.91(11) . . ?
C3 C2 B1 121.68(12) . . ?
N1 C2 B1 134.33(12) . . ?
C33 C28 C29 112.06(13) . . ?
C33 C28 B1 119.11(12) . . ?
C29 C28 B1 128.05(13) . . ?
C35 C34 C39 112.27(13) . . ?
C35 C34 B1 127.32(13) . . ?
C39 C34 B1 120.30(12) . . ?
F5 C33 C32 115.13(13) . . ?
F5 C33 C28 119.35(13) . . ?
C32 C33 C28 125.46(14) . . ?
F11 C41 C42 115.33(13) . . ?
F11 C41 C40 119.67(13) . . ?
C42 C41 C40 124.94(14) . . ?
C9 C4 C5 122.72(13) . . ?
C9 C4 N1 118.32(12) . . ?
C5 C4 N1 118.86(12) . . ?
C8 C9 C4 117.42(14) . . ?
C8 C9 C13 119.51(13) . . ?
C4 C9 C13 123.07(13) . . ?
C6 C5 C4 117.35(14) . . ?
C6 C5 C10 121.72(13) . . ?
C4 C5 C10 120.92(13) . . ?
C20 C21 C16 117.61(14) . . ?
C20 C21 C25 121.27(14) . . ?
C16 C21 C25 121.09(13) . . ?
F15 C45 C40 121.38(13) . . ?
F15 C45 C44 114.69(13) . . ?
C40 C45 C44 123.94(14) . . ?
F6 C35 C36 113.94(13) . . ?
F6 C35 C34 121.78(13) . . ?
C36 C35 C34 124.27(14) . . ?
C7 C6 C5 121.05(14) . . ?
C5 C10 C12 113.69(13) . . ?
C5 C10 C11 111.41(12) . . ?
C12 C10 C11 110.19(13) . . ?
F10 C39 C38 115.03(14) . . ?
F10 C39 C34 119.70(13) . . ?
C38 C39 C34 125.27(14) . . ?
F14 C44 C43 119.33(14) . . ?
F14 C44 C45 120.82(14) . . ?
C43 C44 C45 119.85(14) . . ?
F12 C42 C43 119.92(14) . . ?
F12 C42 C41 120.72(14) . . ?
C43 C42 C41 119.34(14) . . ?
C18 C17 C16 117.65(14) . . ?
C18 C17 C22 120.52(14) . . ?
C16 C17 C22 121.82(13) . . ?
F1 C29 C30 114.27(14) . . ?
F1 C29 C28 121.54(14) . . ?
C30 C29 C28 124.13(15) . . ?
F9 C38 C37 119.95(14) . . ?
F9 C38 C39 120.93(15) . . ?
C37 C38 C39 119.12(15) . . ?
C19 C18 C17 120.92(14) . . ?
C7 C8 C9 121.02(14) . . ?
F3 C31 C30 120.52(15) . . ?
F3 C31 C32 120.93(16) . . ?
C30 C31 C32 118.54(14) . . ?
C19 C20 C21 121.08(14) . . ?
C9 C13 C14 110.86(14) . . ?
C9 C13 C15 112.62(13) . . ?
C14 C13 C15 109.93(13) . . ?
C18 C19 C20 120.07(14) . . ?
F4 C32 C31 120.27(14) . . ?
F4 C32 C33 120.49(14) . . ?
C31 C32 C33 119.22(15) . . ?
F8 C37 C36 120.57(15) . . ?
F8 C37 C38 120.66(15) . . ?
C36 C37 C38 118.77(14) . . ?
C27' C25 C21 109.3(2) . . ?
C26 C25 C21 112.0(3) . . ?
C27' C25 C26' 117.6(5) . . ?
C21 C25 C26' 111.4(3) . . ?
C26 C25 C27 108.8(3) . . ?
C21 C25 C27 111.51(18) . . ?
F13 C43 C42 120.70(15) . . ?
F13 C43 C44 120.50(15) . . ?
C42 C43 C44 118.79(14) . . ?
C8 C7 C6 120.44(14) . . ?
F7 C36 C37 119.59(14) . . ?
F7 C36 C35 120.12(15) . . ?
C37 C36 C35 120.28(15) . . ?
F2 C30 C31 119.55(15) . . ?
F2 C30 C29 119.93(15) . . ?
C31 C30 C29 120.51(15) . . ?
C23 C22 C17 111.88(16) . . ?
C23 C22 C24 111.5(2) . . ?
C17 C22 C24 110.39(17) . . ?
C304 C303 C302 102.59(15) . . ?
O200 C201 C202 105.49(15) . . ?
O100 C101 C102 107.24(15) . . ?
C301 C302 C303 103.09(16) . . ?
C2 B1 C28 116.42(11) . . ?
C2 B1 C40 112.96(11) . . ?
C28 B1 C40 103.54(11) . . ?
C2 B1 C34 102.68(11) . . ?
C28 B1 C34 111.46(11) . . ?
C40 B1 C34 109.91(11) . . ?
O300 C304 C303 105.42(14) . . ?
C203 C202 C201 101.15(16) . . ?
O200 C204 C203 106.64(16) . . ?
C204 C203 C202 103.38(15) . . ?
C104 C102 C101 106.5(5) . . ?
C101 C102 C103 102.05(17) . . ?
O100 C105 C103 105.73(16) . . ?
O100 C105 C104 103.5(4) . . ?
O300 C301 C302 106.87(16) . . ?
C105 C103 C102 101.40(18) . . ?
O1 Li1 O100 112.49(14) . . ?
O1 Li1 O300 115.00(15) . . ?
O100 Li1 O300 101.25(13) . . ?
O1 Li1 O200 122.62(15) . . ?
O100 Li1 O200 98.36(13) . . ?
O300 Li1 O200 103.97(13) . . ?
C102 C104 C105 105.4(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
Li1 O1 C1 N2 15.6(7) . . . . ?
Li1 O1 C1 N1 -163.2(6) . . . . ?
C3 N2 C1 O1 -177.48(13) . . . . ?
C16 N2 C1 O1 -5.7(2) . . . . ?
C3 N2 C1 N1 1.55(15) . . . . ?
C16 N2 C1 N1 173.30(12) . . . . ?
C2 N1 C1 O1 177.85(13) . . . . ?
C4 N1 C1 O1 0.1(2) . . . . ?
C2 N1 C1 N2 -1.17(15) . . . . ?
C4 N1 C1 N2 -178.93(11) . . . . ?
C1 N2 C16 C21 83.88(18) . . . . ?
C3 N2 C16 C21 -105.65(16) . . . . ?
C1 N2 C16 C17 -98.52(17) . . . . ?
C3 N2 C16 C17 71.95(18) . . . . ?
C1 N2 C3 C2 -1.42(16) . . . . ?
C16 N2 C3 C2 -173.23(12) . . . . ?
N2 C3 C2 N1 0.65(15) . . . . ?
N2 C3 C2 B1 -176.53(11) . . . . ?
C1 N1 C2 C3 0.32(15) . . . . ?
C4 N1 C2 C3 177.72(13) . . . . ?
C1 N1 C2 B1 176.96(14) . . . . ?
C4 N1 C2 B1 -5.6(2) . . . . ?
C29 C28 C33 F5 174.17(12) . . . . ?
B1 C28 C33 F5 3.49(19) . . . . ?
C29 C28 C33 C32 -3.0(2) . . . . ?
B1 C28 C33 C32 -173.67(13) . . . . ?
C45 C40 C41 F11 -175.62(12) . . . . ?
B1 C40 C41 F11 6.01(19) . . . . ?
C45 C40 C41 C42 1.4(2) . . . . ?
B1 C40 C41 C42 -176.98(13) . . . . ?
C1 N1 C4 C9 -75.97(16) . . . . ?
C2 N1 C4 C9 106.80(16) . . . . ?
C1 N1 C4 C5 100.36(15) . . . . ?
C2 N1 C4 C5 -76.88(18) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
N1 C4 C9 C8 176.55(12) . . . . ?
C5 C4 C9 C13 -179.63(13) . . . . ?
N1 C4 C9 C13 -3.5(2) . . . . ?
C9 C4 C5 C6 -0.8(2) . . . . ?
N1 C4 C5 C6 -176.99(12) . . . . ?
C9 C4 C5 C10 178.43(13) . . . . ?
N1 C4 C5 C10 2.27(19) . . . . ?
C17 C16 C21 C20 -0.4(2) . . . . ?
N2 C16 C21 C20 177.11(13) . . . . ?
C17 C16 C21 C25 -178.26(15) . . . . ?
N2 C16 C21 C25 -0.8(2) . . . . ?
C41 C40 C45 F15 178.54(13) . . . . ?
B1 C40 C45 F15 -3.3(2) . . . . ?
C41 C40 C45 C44 -1.1(2) . . . . ?
B1 C40 C45 C44 177.05(14) . . . . ?
C39 C34 C35 F6 177.50(13) . . . . ?
B1 C34 C35 F6 1.4(2) . . . . ?
C39 C34 C35 C36 -1.2(2) . . . . ?
B1 C34 C35 C36 -177.30(14) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C10 C5 C6 C7 -178.47(14) . . . . ?
C6 C5 C10 C12 -26.64(19) . . . . ?
C4 C5 C10 C12 154.12(13) . . . . ?
C6 C5 C10 C11 98.60(16) . . . . ?
C4 C5 C10 C11 -80.64(16) . . . . ?
C35 C34 C39 F10 -179.18(13) . . . . ?
B1 C34 C39 F10 -2.8(2) . . . . ?
C35 C34 C39 C38 1.6(2) . . . . ?
B1 C34 C39 C38 178.06(14) . . . . ?
F15 C45 C44 F14 0.7(2) . . . . ?
C40 C45 C44 F14 -179.60(14) . . . . ?
F15 C45 C44 C43 -179.45(14) . . . . ?
C40 C45 C44 C43 0.3(2) . . . . ?
F11 C41 C42 F12 -1.8(2) . . . . ?
C40 C41 C42 F12 -178.89(13) . . . . ?
F11 C41 C42 C43 176.42(13) . . . . ?
C40 C41 C42 C43 -0.7(2) . . . . ?
C21 C16 C17 C18 1.4(2) . . . . ?
N2 C16 C17 C18 -176.14(13) . . . . ?
C21 C16 C17 C22 -179.80(15) . . . . ?
N2 C16 C17 C22 2.7(2) . . . . ?
C33 C28 C29 F1 -175.63(13) . . . . ?
B1 C28 C29 F1 -6.0(2) . . . . ?
C33 C28 C29 C30 1.3(2) . . . . ?
B1 C28 C29 C30 170.92(14) . . . . ?
F10 C39 C38 F9 -0.2(2) . . . . ?
C34 C39 C38 F9 179.05(14) . . . . ?
F10 C39 C38 C37 179.57(14) . . . . ?
C34 C39 C38 C37 -1.2(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C22 C17 C18 C19 -179.71(16) . . . . ?
C4 C9 C8 C7 0.2(2) . . . . ?
C13 C9 C8 C7 -179.84(14) . . . . ?
C16 C21 C20 C19 -1.1(2) . . . . ?
C25 C21 C20 C19 176.74(16) . . . . ?
C8 C9 C13 C14 -67.06(18) . . . . ?
C4 C9 C13 C14 112.94(16) . . . . ?
C8 C9 C13 C15 56.58(19) . . . . ?
C4 C9 C13 C15 -123.42(15) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C21 C20 C19 C18 1.6(3) . . . . ?
F3 C31 C32 F4 -1.4(2) . . . . ?
C30 C31 C32 F4 179.72(13) . . . . ?
F3 C31 C32 C33 176.69(13) . . . . ?
C30 C31 C32 C33 -2.1(2) . . . . ?
F5 C33 C32 F4 4.43(19) . . . . ?
C28 C33 C32 F4 -178.29(13) . . . . ?
F5 C33 C32 C31 -173.69(12) . . . . ?
C28 C33 C32 C31 3.6(2) . . . . ?
F9 C38 C37 F8 0.7(2) . . . . ?
C39 C38 C37 F8 -179.03(14) . . . . ?
F9 C38 C37 C36 179.93(14) . . . . ?
C39 C38 C37 C36 0.2(2) . . . . ?
C20 C21 C25 C27' -95.9(3) . . . . ?
C16 C21 C25 C27' 81.9(3) . . . . ?
C20 C21 C25 C26 65.5(3) . . . . ?
C16 C21 C25 C26 -116.7(3) . . . . ?
C20 C21 C25 C26' 35.8(6) . . . . ?
C16 C21 C25 C26' -146.4(6) . . . . ?
C20 C21 C25 C27 -56.6(3) . . . . ?
C16 C21 C25 C27 121.2(2) . . . . ?
F12 C42 C43 F13 -1.2(2) . . . . ?
C41 C42 C43 F13 -179.37(14) . . . . ?
F12 C42 C43 C44 177.88(14) . . . . ?
C41 C42 C43 C44 -0.3(2) . . . . ?
F14 C44 C43 F13 -0.6(2) . . . . ?
C45 C44 C43 F13 179.58(14) . . . . ?
F14 C44 C43 C42 -179.61(14) . . . . ?
C45 C44 C43 C42 0.5(2) . . . . ?
C9 C8 C7 C6 -0.2(2) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
F8 C37 C36 F7 0.3(2) . . . . ?
C38 C37 C36 F7 -178.94(15) . . . . ?
F8 C37 C36 C35 179.42(14) . . . . ?
C38 C37 C36 C35 0.2(2) . . . . ?
F6 C35 C36 F7 0.7(2) . . . . ?
C34 C35 C36 F7 179.50(14) . . . . ?
F6 C35 C36 C37 -178.43(14) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
F3 C31 C30 F2 0.9(2) . . . . ?
C32 C31 C30 F2 179.72(13) . . . . ?
F3 C31 C30 C29 -178.24(14) . . . . ?
C32 C31 C30 C29 0.6(2) . . . . ?
F1 C29 C30 F2 -2.2(2) . . . . ?
C28 C29 C30 F2 -179.32(14) . . . . ?
F1 C29 C30 C31 176.90(14) . . . . ?
C28 C29 C30 C31 -0.2(2) . . . . ?
C18 C17 C22 C23 -57.7(3) . . . . ?
C16 C17 C22 C23 123.5(2) . . . . ?
C18 C17 C22 C24 67.2(2) . . . . ?
C16 C17 C22 C24 -111.62(18) . . . . ?
C204 O200 C201 C202 22.36(19) . . . . ?
Li1 O200 C201 C202 -140.43(15) . . . . ?
C105 O100 C101 C102 -2.4(2) . . . . ?
Li1 O100 C101 C102 -175.66(17) . . . . ?
C304 C303 C302 C301 34.0(2) . . . . ?
C3 C2 B1 C28 -153.68(13) . . . . ?
N1 C2 B1 C28 30.2(2) . . . . ?
C3 C2 B1 C40 86.69(16) . . . . ?
N1 C2 B1 C40 -89.48(17) . . . . ?
C3 C2 B1 C34 -31.63(16) . . . . ?
N1 C2 B1 C34 152.20(14) . . . . ?
C33 C28 B1 C2 -73.01(16) . . . . ?
C29 C28 B1 C2 117.98(16) . . . . ?
C33 C28 B1 C40 51.58(16) . . . . ?
C29 C28 B1 C40 -117.43(15) . . . . ?
C33 C28 B1 C34 169.69(12) . . . . ?
C29 C28 B1 C34 0.7(2) . . . . ?
C45 C40 B1 C2 -2.1(2) . . . . ?
C41 C40 B1 C2 175.99(12) . . . . ?
C45 C40 B1 C28 -128.91(15) . . . . ?
C41 C40 B1 C28 49.19(16) . . . . ?
C45 C40 B1 C34 111.92(15) . . . . ?
C41 C40 B1 C34 -69.99(16) . . . . ?
C35 C34 B1 C2 115.79(15) . . . . ?
C39 C34 B1 C2 -60.03(16) . . . . ?
C35 C34 B1 C28 -118.87(15) . . . . ?
C39 C34 B1 C28 65.32(16) . . . . ?
C35 C34 B1 C40 -4.66(19) . . . . ?
C39 C34 B1 C40 179.52(13) . . . . ?
C301 O300 C304 C303 18.6(2) . . . . ?
Li1 O300 C304 C303 -165.74(16) . . . . ?
C302 C303 C304 O300 -32.68(19) . . . . ?
O200 C201 C202 C203 -36.83(19) . . . . ?
C201 O200 C204 C203 1.6(2) . . . . ?
Li1 O200 C204 C203 162.93(15) . . . . ?
O200 C204 C203 C202 -24.7(2) . . . . ?
C201 C202 C203 C204 36.91(19) . . . . ?
O100 C101 C102 C104 -16.0(8) . . . . ?
O100 C101 C102 C103 24.0(2) . . . . ?
C101 O100 C105 C103 -21.6(3) . . . . ?
Li1 O100 C105 C103 150.9(2) . . . . ?
C101 O100 C105 C104 17.9(7) . . . . ?
Li1 O100 C105 C104 -169.7(7) . . . . ?
C304 O300 C301 C302 3.4(2) . . . . ?
Li1 O300 C301 C302 -172.57(16) . . . . ?
C303 C302 C301 O300 -23.7(2) . . . . ?
O100 C105 C103 C102 35.3(3) . . . . ?
C101 C102 C103 C105 -35.8(3) . . . . ?
C1 O1 Li1 O100 149.5(6) . . . . ?
C1 O1 Li1 O300 34.3(8) . . . . ?
C1 O1 Li1 O200 -93.6(7) . . . . ?
C101 C102 C104 C105 26.6(11) . . . . ?
O100 C105 C104 C102 -27.8(11) . . . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.047

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

data_ph86ph
_database_code_depnum_ccdc_archive 'CCDC 2013329'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 B F15 N2 O, C7 H8'
_chemical_formula_sum            'C52 H44 B F15 N2 O'
_chemical_formula_weight         1008.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.2374(2)
_cell_length_b                   11.4752(2)
_cell_length_c                   20.0948(4)
_cell_angle_alpha                88.932(2)
_cell_angle_beta                 85.317(2)
_cell_angle_gamma                81.974(2)
_cell_volume                     2329.67(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    79336
_cell_measurement_theta_min      3.0000
_cell_measurement_theta_max      55.5750

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.262
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            210091
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14218
_reflns_number_gt                12664
_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.
;

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 One toluene molecule is disordered over two positions and was refined as such.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+0.9508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14218
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
F15 F 0.97334(7) 0.46030(6) 0.66534(4) 0.02361(14) Uani 1 1 d . . . . .
F1 F 0.85059(7) 0.36047(6) 0.83009(4) 0.02385(14) Uani 1 1 d . . . . .
F5 F 0.43052(7) 0.30763(7) 0.76058(4) 0.02643(15) Uani 1 1 d . . . . .
F11 F 0.71752(7) 0.14860(6) 0.71249(4) 0.02534(15) Uani 1 1 d . . . . .
F6 F 0.43265(7) 0.53803(6) 0.72568(3) 0.02242(14) Uani 1 1 d . . . . .
F10 F 0.71708(7) 0.27617(7) 0.57958(4) 0.02724(15) Uani 1 1 d . . . . .
F7 F 0.25399(7) 0.56247(7) 0.63585(4) 0.02985(16) Uani 1 1 d . . . . .
F14 F 1.18431(7) 0.30371(7) 0.63766(4) 0.03156(17) Uani 1 1 d . . . . .
F12 F 0.93327(8) -0.00610(6) 0.68550(4) 0.02978(16) Uani 1 1 d . . . . .
F8 F 0.30399(8) 0.44595(8) 0.51705(4) 0.03440(18) Uani 1 1 d . . . . .
F2 F 0.78658(9) 0.26698(8) 0.94815(4) 0.03515(19) Uani 1 1 d . . . . .
F13 F 1.16934(8) 0.06863(7) 0.64638(5) 0.03394(18) Uani 1 1 d . . . . .
F9 F 0.53685(9) 0.30124(8) 0.49255(4) 0.03542(19) Uani 1 1 d . . . . .
O1 O 0.80418(8) 0.81621(7) 0.76257(4) 0.02032(15) Uani 1 1 d . . . . .
F3 F 0.54792(11) 0.18586(8) 0.97267(4) 0.0400(2) Uani 1 1 d . . . . .
F4 F 0.37272(9) 0.21110(8) 0.87693(5) 0.0380(2) Uani 1 1 d . . . . .
N1 N 0.76138(8) 0.61892(8) 0.76278(4) 0.01482(15) Uani 1 1 d . . . . .
N2 N 0.74316(8) 0.72104(7) 0.67009(4) 0.01471(15) Uani 1 1 d . . . . .
C1 C 0.77264(10) 0.72318(9) 0.73310(5) 0.01565(17) Uani 1 1 d . . . . .
C2 C 0.71930(9) 0.54241(9) 0.71559(5) 0.01447(17) Uani 1 1 d . . . . .
C3 C 0.70795(10) 0.61006(9) 0.65926(5) 0.01544(17) Uani 1 1 d . . . . .
H3 H 0.680087 0.585248 0.618508 0.019 Uiso 1 1 calc R U . . .
C17 C 0.83872(10) 0.83005(9) 0.57720(5) 0.01748(18) Uani 1 1 d . . . . .
C28 C 0.64124(10) 0.35016(9) 0.78962(5) 0.01792(18) Uani 1 1 d . . . . .
C16 C 0.73198(10) 0.81966(9) 0.62432(5) 0.01556(17) Uani 1 1 d . . . . .
C4 C 0.78677(10) 0.60491(9) 0.83285(5) 0.01705(18) Uani 1 1 d . . . . .
C40 C 0.83243(10) 0.31420(9) 0.69345(5) 0.01651(18) Uani 1 1 d . . . . .
C21 C 0.61346(10) 0.89754(9) 0.62880(5) 0.01793(18) Uani 1 1 d . . . . .
C29 C 0.72730(11) 0.33165(10) 0.84049(5) 0.0207(2) Uani 1 1 d . . . . .
C33 C 0.52214(11) 0.30562(10) 0.80522(6) 0.0211(2) Uani 1 1 d . . . . .
C20 C 0.60152(11) 0.98851(10) 0.58143(6) 0.0231(2) Uani 1 1 d . . . . .
H20 H 0.522656 1.043214 0.582522 0.028 Uiso 1 1 calc R U . . .
C39 C 0.60398(11) 0.34689(10) 0.59832(5) 0.02006(19) Uani 1 1 d . . . . .
C41 C 0.83198(11) 0.19250(10) 0.69592(5) 0.01923(19) Uani 1 1 d . . . . .
C18 C 0.82072(11) 0.92218(10) 0.53082(6) 0.0220(2) Uani 1 1 d . . . . .
H18 H 0.889653 0.931853 0.497426 0.026 Uiso 1 1 calc R U . . .
C34 C 0.58526(10) 0.40397(9) 0.65950(5) 0.01674(18) Uani 1 1 d . . . . .
C19 C 0.70335(12) 0.99978(10) 0.53292(6) 0.0244(2) Uani 1 1 d . . . . .
H19 H 0.692816 1.061311 0.500703 0.029 Uiso 1 1 calc R U . . .
C22 C 0.96772(11) 0.74615(10) 0.57655(6) 0.02013(19) Uani 1 1 d . . . . .
H22 H 0.974250 0.712575 0.622626 0.024 Uiso 1 1 calc R U . . .
C35 C 0.46354(10) 0.47639(10) 0.66845(5) 0.01850(19) Uani 1 1 d . . . . .
C36 C 0.36876(11) 0.49160(10) 0.62276(6) 0.0223(2) Uani 1 1 d . . . . .
C37 C 0.39336(12) 0.43203(11) 0.56284(6) 0.0247(2) Uani 1 1 d . . . . .
C25 C 0.50139(10) 0.88449(10) 0.68183(5) 0.01976(19) Uani 1 1 d . . . . .
H25 H 0.536014 0.823326 0.714477 0.024 Uiso 1 1 calc R U . . .
C9 C 0.67773(11) 0.61212(10) 0.88068(5) 0.01903(19) Uani 1 1 d . . . . .
C44 C 1.06858(11) 0.26618(10) 0.65689(6) 0.0222(2) Uani 1 1 d . . . . .
C38 C 0.51088(12) 0.35921(11) 0.55081(6) 0.0242(2) Uani 1 1 d . . . . .
C42 C 0.94150(12) 0.10993(10) 0.68086(6) 0.0217(2) Uani 1 1 d . . . . .
C10 C 1.03695(11) 0.58612(11) 0.79802(6) 0.0241(2) Uani 1 1 d . . . . .
H10 H 1.002808 0.588699 0.752717 0.029 Uiso 1 1 calc R U . . .
C45 C 0.95558(10) 0.34609(9) 0.67247(5) 0.01857(19) Uani 1 1 d . . . . .
C13 C 0.53627(11) 0.63477(10) 0.86103(5) 0.02047(19) Uani 1 1 d . . . . .
H13 H 0.535452 0.603284 0.815016 0.025 Uiso 1 1 calc R U . . .
C5 C 0.91855(11) 0.59424(11) 0.84953(5) 0.0214(2) Uani 1 1 d . . . . .
C8 C 0.70496(12) 0.60375(12) 0.94784(6) 0.0266(2) Uani 1 1 d . . . . .
H8 H 0.634051 0.605335 0.981542 0.032 Uiso 1 1 calc R U . . .
C43 C 1.06172(11) 0.14714(10) 0.66114(6) 0.0235(2) Uani 1 1 d . . . . .
C11 C 1.11511(13) 0.68986(13) 0.80282(7) 0.0312(3) Uani 1 1 d . . . . .
H11A H 1.057635 0.763626 0.794740 0.047 Uiso 1 1 calc R U . . .
H11B H 1.190842 0.681121 0.769297 0.047 Uiso 1 1 calc R U . . .
H11C H 1.146816 0.691168 0.847476 0.047 Uiso 1 1 calc R U . . .
C14 C 0.48865(12) 0.76771(11) 0.85866(6) 0.0254(2) Uani 1 1 d . . . . .
H14A H 0.483475 0.800045 0.903743 0.038 Uiso 1 1 calc R U . . .
H14B H 0.400966 0.781557 0.841392 0.038 Uiso 1 1 calc R U . . .
H14C H 0.551127 0.806310 0.829339 0.038 Uiso 1 1 calc R U . . .
C27 C 0.38573(12) 0.84022(11) 0.65094(6) 0.0255(2) Uani 1 1 d . . . . .
H27A H 0.352248 0.896572 0.617007 0.038 Uiso 1 1 calc R U . . .
H27B H 0.314864 0.832191 0.685862 0.038 Uiso 1 1 calc R U . . .
H27C H 0.416057 0.763566 0.630180 0.038 Uiso 1 1 calc R U . . .
C15 C 0.44027(12) 0.57332(12) 0.90737(6) 0.0267(2) Uani 1 1 d . . . . .
H15A H 0.476563 0.490309 0.912624 0.040 Uiso 1 1 calc R U . . .
H15B H 0.354775 0.578935 0.888019 0.040 Uiso 1 1 calc R U . . .
H15C H 0.428105 0.611439 0.951108 0.040 Uiso 1 1 calc R U . . .
C30 C 0.69840(14) 0.27959(11) 0.90189(6) 0.0260(2) Uani 1 1 d . . . . .
C32 C 0.48992(13) 0.25151(11) 0.86574(6) 0.0270(2) Uani 1 1 d . . . . .
C7 C 0.83411(14) 0.59317(14) 0.96594(6) 0.0328(3) Uani 1 1 d . . . . .
H7 H 0.850639 0.588575 1.011815 0.039 Uiso 1 1 calc R U . . .
C12 C 1.12778(12) 0.46867(12) 0.80487(7) 0.0305(3) Uani 1 1 d . . . . .
H12A H 1.164755 0.464929 0.848457 0.046 Uiso 1 1 calc R U . . .
H12B H 1.199892 0.462880 0.769374 0.046 Uiso 1 1 calc R U . . .
H12C H 1.076576 0.403352 0.801153 0.046 Uiso 1 1 calc R U . . .
C6 C 0.93899(12) 0.58926(13) 0.91759(6) 0.0300(3) Uani 1 1 d . . . . .
H6 H 1.026643 0.583063 0.930895 0.036 Uiso 1 1 calc R U . . .
C31 C 0.57826(15) 0.23875(11) 0.91436(6) 0.0287(3) Uani 1 1 d . . . . .
C26 C 0.45655(13) 0.99869(12) 0.72051(7) 0.0307(3) Uani 1 1 d . . . . .
H26A H 0.531515 1.021701 0.742019 0.046 Uiso 1 1 calc R U . . .
H26B H 0.385675 0.986375 0.754633 0.046 Uiso 1 1 calc R U . . .
H26C H 0.423775 1.061089 0.689645 0.046 Uiso 1 1 calc R U . . .
C23 C 1.08959(13) 0.80925(13) 0.56005(9) 0.0375(3) Uani 1 1 d . . . . .
H23A H 1.090564 0.837379 0.513691 0.056 Uiso 1 1 calc R U . . .
H23B H 1.170189 0.754289 0.565934 0.056 Uiso 1 1 calc R U . . .
H23C H 1.085645 0.876262 0.590024 0.056 Uiso 1 1 calc R U . . .
B1 B 0.69483(11) 0.40305(10) 0.71631(5) 0.01555(19) Uani 1 1 d . . . . .
C24 C 0.97006(14) 0.64479(13) 0.53002(8) 0.0360(3) Uani 1 1 d . . . . .
H24A H 0.891475 0.605978 0.540776 0.054 Uiso 1 1 calc R U . . .
H24B H 1.049829 0.588321 0.535059 0.054 Uiso 1 1 calc R U . . .
H24C H 0.970396 0.673956 0.483863 0.054 Uiso 1 1 calc R U . . .
C102 C 1.0157(7) 0.8991(7) 0.9400(4) 0.0245(9) Uani 0.543(3) 1 d . . P A 1
H102 H 0.996977 0.843484 0.973806 0.029 Uiso 0.543(3) 1 calc R U P A 1
C105 C 1.0710(7) 1.0633(5) 0.8422(3) 0.0431(12) Uani 0.543(3) 1 d . . P A 1
H105 H 1.090728 1.119923 0.809169 0.052 Uiso 0.543(3) 1 calc R U P A 1
C100 C 0.7699(6) 0.9323(6) 0.9187(3) 0.0433(13) Uani 0.543(3) 1 d . . P A 1
H10A H 0.766931 0.848250 0.912466 0.065 Uiso 0.543(3) 1 calc R U P A 1
H10B H 0.712001 0.978272 0.888322 0.065 Uiso 0.543(3) 1 calc R U P A 1
H10C H 0.739736 0.953814 0.964911 0.065 Uiso 0.543(3) 1 calc R U P A 1
C106 C 0.9421(4) 1.0390(3) 0.85501(14) 0.0363(7) Uani 0.543(3) 1 d . . P A 1
H106 H 0.874334 1.078730 0.829965 0.044 Uiso 0.543(3) 1 calc R U P A 1
C104 C 1.1720(3) 1.0037(3) 0.87831(14) 0.0364(6) Uani 0.543(3) 1 d . . P A 1
H104 H 1.260589 1.019370 0.869689 0.044 Uiso 0.543(3) 1 calc R U P A 1
C103 C 1.1416(3) 0.9220(2) 0.92655(12) 0.0306(6) Uani 0.543(3) 1 d . . P A 1
H103 H 1.210169 0.881232 0.950697 0.037 Uiso 0.543(3) 1 calc R U P A 1
C101 C 0.9104(3) 0.9580(2) 0.90363(12) 0.0305(6) Uani 0.543(3) 1 d . . P A 1
C200 C 1.1077(10) 1.0336(10) 0.8437(6) 0.075(3) Uani 0.457(3) 1 d . . P A 2
H20A H 1.180164 1.034428 0.872590 0.113 Uiso 0.457(3) 1 calc R U P A 2
H20B H 1.076277 1.114275 0.829713 0.113 Uiso 0.457(3) 1 calc R U P A 2
H20C H 1.139493 0.985872 0.804167 0.113 Uiso 0.457(3) 1 calc R U P A 2
C201 C 0.9961(4) 0.9820(4) 0.8813(2) 0.0472(10) Uani 0.457(3) 1 d . . P A 2
C202 C 1.0101(16) 0.9123(12) 0.9329(7) 0.059(4) Uani 0.457(3) 1 d . . P A 2
H202 H 1.097695 0.893952 0.946131 0.071 Uiso 0.457(3) 1 calc R U P A 2
C203 C 0.9164(6) 0.8627(4) 0.9700(2) 0.0570(12) Uani 0.457(3) 1 d . . P A 2
H203 H 0.937413 0.812960 1.007028 0.068 Uiso 0.457(3) 1 calc R U P A 2
C204 C 0.7893(6) 0.8876(4) 0.9517(3) 0.0530(11) Uani 0.457(3) 1 d . . P A 2
H204 H 0.719425 0.854983 0.976038 0.064 Uiso 0.457(3) 1 calc R U P A 2
C205 C 0.7638(9) 0.9611(7) 0.8970(4) 0.0470(15) Uani 0.457(3) 1 d . . P A 2
H205 H 0.676210 0.978862 0.883801 0.056 Uiso 0.457(3) 1 calc R U P A 2
C206 C 0.8673(5) 1.0085(4) 0.86177(18) 0.0452(9) Uani 0.457(3) 1 d . . P A 2
H206 H 0.850204 1.058870 0.824498 0.054 Uiso 0.457(3) 1 calc R U P A 2
H1 H 0.817201 0.879800 0.738500 0.19(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F15 C45 1.3515(12) . ?
F1 C29 1.3479(13) . ?
F5 C33 1.3474(14) . ?
F11 C41 1.3537(12) . ?
F6 C35 1.3533(12) . ?
F10 C39 1.3486(13) . ?
F7 C36 1.3422(13) . ?
F14 C44 1.3417(13) . ?
F12 C42 1.3468(13) . ?
F8 C37 1.3418(12) . ?
F2 C30 1.3399(15) . ?
F13 C43 1.3390(13) . ?
F9 C38 1.3464(13) . ?
O1 C1 1.3212(12) . ?
F3 C31 1.3433(13) . ?
F4 C32 1.3463(15) . ?
N1 C1 1.3421(13) . ?
N1 C2 1.4349(12) . ?
N1 C4 1.4545(12) . ?
N2 C1 1.3269(12) . ?
N2 C3 1.3966(13) . ?
N2 C16 1.4430(13) . ?
C2 C3 1.3643(13) . ?
C2 B1 1.6525(15) . ?
C17 C18 1.3990(15) . ?
C17 C16 1.4029(14) . ?
C17 C22 1.5211(15) . ?
C28 C33 1.3970(15) . ?
C28 C29 1.3974(15) . ?
C28 B1 1.6635(15) . ?
C16 C21 1.4004(14) . ?
C4 C5 1.4047(14) . ?
C4 C9 1.4066(14) . ?
C40 C45 1.3919(14) . ?
C40 C41 1.3972(14) . ?
C40 B1 1.6570(15) . ?
C21 C20 1.3990(15) . ?
C21 C25 1.5220(15) . ?
C29 C30 1.3890(15) . ?
C33 C32 1.3918(15) . ?
C20 C19 1.3858(16) . ?
C39 C34 1.3906(14) . ?
C39 C38 1.3950(15) . ?
C41 C42 1.3802(15) . ?
C18 C19 1.3902(16) . ?
C34 C35 1.3984(14) . ?
C34 B1 1.6633(15) . ?
C22 C24 1.5023(17) . ?
C22 C23 1.5383(18) . ?
C35 C36 1.3810(14) . ?
C36 C37 1.3833(17) . ?
C37 C38 1.3725(18) . ?
C25 C26 1.5310(16) . ?
C25 C27 1.5314(16) . ?
C9 C8 1.3991(15) . ?
C9 C13 1.5183(15) . ?
C44 C43 1.3783(16) . ?
C44 C45 1.3902(15) . ?
C42 C43 1.3837(16) . ?
C10 C5 1.5219(16) . ?
C10 C11 1.5328(19) . ?
C10 C12 1.5375(18) . ?
C13 C15 1.5329(16) . ?
C13 C14 1.5364(17) . ?
C5 C6 1.3993(16) . ?
C8 C7 1.3882(18) . ?
C30 C31 1.379(2) . ?
C32 C31 1.377(2) . ?
C7 C6 1.3843(19) . ?
C102 C103 1.356(8) . ?
C102 C101 1.435(9) . ?
C105 C106 1.389(9) . ?
C105 C104 1.403(6) . ?
C100 C101 1.514(7) . ?
C106 C101 1.386(4) . ?
C104 C103 1.384(4) . ?
C200 C201 1.503(11) . ?
C201 C202 1.304(13) . ?
C201 C206 1.398(7) . ?
C202 C203 1.349(14) . ?
C203 C204 1.371(8) . ?
C204 C205 1.391(8) . ?
C205 C206 1.395(10) . ?

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 N1 C2 108.78(8) . . ?
C1 N1 C4 118.36(8) . . ?
C2 N1 C4 132.80(9) . . ?
C1 N2 C3 107.05(8) . . ?
C1 N2 C16 126.26(9) . . ?
C3 N2 C16 126.19(8) . . ?
O1 C1 N2 124.50(9) . . ?
O1 C1 N1 125.27(9) . . ?
N2 C1 N1 110.20(9) . . ?
C3 C2 N1 103.68(8) . . ?
C3 C2 B1 121.35(9) . . ?
N1 C2 B1 134.84(8) . . ?
C2 C3 N2 110.26(9) . . ?
C18 C17 C16 116.50(9) . . ?
C18 C17 C22 121.54(9) . . ?
C16 C17 C22 121.96(9) . . ?
C33 C28 C29 112.98(10) . . ?
C33 C28 B1 127.20(9) . . ?
C29 C28 B1 119.25(9) . . ?
C21 C16 C17 124.13(9) . . ?
C21 C16 N2 117.66(9) . . ?
C17 C16 N2 118.19(9) . . ?
C5 C4 C9 123.33(9) . . ?
C5 C4 N1 118.20(9) . . ?
C9 C4 N1 118.27(9) . . ?
C45 C40 C41 113.24(9) . . ?
C45 C40 B1 127.31(9) . . ?
C41 C40 B1 119.43(9) . . ?
C20 C21 C16 116.77(10) . . ?
C20 C21 C25 120.89(9) . . ?
C16 C21 C25 122.33(9) . . ?
F1 C29 C30 115.48(10) . . ?
F1 C29 C28 119.55(9) . . ?
C30 C29 C28 124.90(11) . . ?
F5 C33 C32 114.37(10) . . ?
F5 C33 C28 121.65(9) . . ?
C32 C33 C28 123.93(11) . . ?
C19 C20 C21 120.80(10) . . ?
F10 C39 C34 121.87(10) . . ?
F10 C39 C38 114.34(10) . . ?
C34 C39 C38 123.78(11) . . ?
F11 C41 C42 115.51(9) . . ?
F11 C41 C40 119.80(9) . . ?
C42 C41 C40 124.66(10) . . ?
C19 C18 C17 120.92(10) . . ?
C39 C34 C35 113.05(9) . . ?
C39 C34 B1 127.02(9) . . ?
C35 C34 B1 119.67(9) . . ?
C20 C19 C18 120.83(10) . . ?
C24 C22 C17 112.17(10) . . ?
C24 C22 C23 110.36(11) . . ?
C17 C22 C23 112.34(10) . . ?
F6 C35 C36 115.51(10) . . ?
F6 C35 C34 119.34(9) . . ?
C36 C35 C34 125.15(10) . . ?
F7 C36 C35 121.04(11) . . ?
F7 C36 C37 120.01(10) . . ?
C35 C36 C37 118.96(11) . . ?
F8 C37 C38 120.58(11) . . ?
F8 C37 C36 120.44(11) . . ?
C38 C37 C36 118.97(10) . . ?
C21 C25 C26 111.91(10) . . ?
C21 C25 C27 110.76(9) . . ?
C26 C25 C27 111.60(10) . . ?
C8 C9 C4 117.06(10) . . ?
C8 C9 C13 120.98(10) . . ?
C4 C9 C13 121.88(9) . . ?
F14 C44 C43 119.61(10) . . ?
F14 C44 C45 120.69(10) . . ?
C43 C44 C45 119.70(10) . . ?
F9 C38 C37 119.75(10) . . ?
F9 C38 C39 120.15(11) . . ?
C37 C38 C39 120.09(11) . . ?
F12 C42 C41 121.02(10) . . ?
F12 C42 C43 119.59(10) . . ?
C41 C42 C43 119.38(10) . . ?
C5 C10 C11 111.87(10) . . ?
C5 C10 C12 110.80(11) . . ?
C11 C10 C12 110.52(10) . . ?
F15 C45 C44 114.58(9) . . ?
F15 C45 C40 121.29(9) . . ?
C44 C45 C40 124.13(10) . . ?
C9 C13 C15 113.03(9) . . ?
C9 C13 C14 110.19(10) . . ?
C15 C13 C14 110.07(9) . . ?
C6 C5 C4 116.79(10) . . ?
C6 C5 C10 119.62(10) . . ?
C4 C5 C10 123.58(10) . . ?
C7 C8 C9 120.95(11) . . ?
F13 C43 C44 120.70(11) . . ?
F13 C43 C42 120.43(10) . . ?
C44 C43 C42 118.87(10) . . ?
F2 C30 C31 120.14(11) . . ?
F2 C30 C29 120.75(12) . . ?
C31 C30 C29 119.10(11) . . ?
F4 C32 C31 119.74(11) . . ?
F4 C32 C33 120.26(12) . . ?
C31 C32 C33 119.99(11) . . ?
C6 C7 C8 120.45(11) . . ?
C7 C6 C5 121.37(11) . . ?
F3 C31 C32 120.19(12) . . ?
F3 C31 C30 120.76(13) . . ?
C32 C31 C30 119.05(11) . . ?
C2 B1 C40 111.79(8) . . ?
C2 B1 C34 101.62(8) . . ?
C40 B1 C34 110.66(8) . . ?
C2 B1 C28 115.84(8) . . ?
C40 B1 C28 104.81(8) . . ?
C34 B1 C28 112.28(8) . . ?
C103 C102 C101 120.6(6) . . ?
C106 C105 C104 119.7(5) . . ?
C101 C106 C105 121.3(3) . . ?
C103 C104 C105 119.4(4) . . ?
C102 C103 C104 121.2(4) . . ?
C106 C101 C102 117.7(4) . . ?
C106 C101 C100 121.7(3) . . ?
C102 C101 C100 120.6(4) . . ?
C202 C201 C206 115.7(8) . . ?
C202 C201 C200 124.2(9) . . ?
C206 C201 C200 120.1(6) . . ?
C201 C202 C203 128.4(13) . . ?
C202 C203 C204 116.8(7) . . ?
C203 C204 C205 119.3(6) . . ?
C204 C205 C206 119.8(7) . . ?
C205 C206 C201 120.0(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
C3 N2 C1 O1 -176.46(9) . . . . ?
C16 N2 C1 O1 -4.19(16) . . . . ?
C3 N2 C1 N1 1.48(11) . . . . ?
C16 N2 C1 N1 173.75(9) . . . . ?
C2 N1 C1 O1 177.10(9) . . . . ?
C4 N1 C1 O1 -0.65(15) . . . . ?
C2 N1 C1 N2 -0.82(11) . . . . ?
C4 N1 C1 N2 -178.56(8) . . . . ?
C1 N1 C2 C3 -0.19(11) . . . . ?
C4 N1 C2 C3 177.10(10) . . . . ?
C1 N1 C2 B1 175.65(10) . . . . ?
C4 N1 C2 B1 -7.06(18) . . . . ?
N1 C2 C3 N2 1.09(11) . . . . ?
B1 C2 C3 N2 -175.46(8) . . . . ?
C1 N2 C3 C2 -1.62(11) . . . . ?
C16 N2 C3 C2 -173.90(9) . . . . ?
C18 C17 C16 C21 -2.56(16) . . . . ?
C22 C17 C16 C21 177.15(10) . . . . ?
C18 C17 C16 N2 175.81(9) . . . . ?
C22 C17 C16 N2 -4.48(15) . . . . ?
C1 N2 C16 C21 -80.83(13) . . . . ?
C3 N2 C16 C21 90.01(12) . . . . ?
C1 N2 C16 C17 100.69(12) . . . . ?
C3 N2 C16 C17 -88.48(12) . . . . ?
C1 N1 C4 C5 -74.03(13) . . . . ?
C2 N1 C4 C5 108.88(13) . . . . ?
C1 N1 C4 C9 101.01(12) . . . . ?
C2 N1 C4 C9 -76.08(14) . . . . ?
C17 C16 C21 C20 2.10(16) . . . . ?
N2 C16 C21 C20 -176.28(9) . . . . ?
C17 C16 C21 C25 -178.54(10) . . . . ?
N2 C16 C21 C25 3.08(15) . . . . ?
C33 C28 C29 F1 174.08(9) . . . . ?
B1 C28 C29 F1 2.15(15) . . . . ?
C33 C28 C29 C30 -2.78(16) . . . . ?
B1 C28 C29 C30 -174.71(10) . . . . ?
C29 C28 C33 F5 -175.24(10) . . . . ?
B1 C28 C33 F5 -4.08(17) . . . . ?
C29 C28 C33 C32 1.85(16) . . . . ?
B1 C28 C33 C32 173.01(11) . . . . ?
C16 C21 C20 C19 -0.21(17) . . . . ?
C25 C21 C20 C19 -179.58(11) . . . . ?
C45 C40 C41 F11 -176.94(9) . . . . ?
B1 C40 C41 F11 4.49(15) . . . . ?
C45 C40 C41 C42 1.40(16) . . . . ?
B1 C40 C41 C42 -177.16(10) . . . . ?
C16 C17 C18 C19 1.15(17) . . . . ?
C22 C17 C18 C19 -178.56(11) . . . . ?
F10 C39 C34 C35 177.83(10) . . . . ?
C38 C39 C34 C35 -0.61(16) . . . . ?
F10 C39 C34 B1 3.74(17) . . . . ?
C38 C39 C34 B1 -174.70(10) . . . . ?
C21 C20 C19 C18 -1.08(19) . . . . ?
C17 C18 C19 C20 0.59(19) . . . . ?
C18 C17 C22 C24 -86.56(14) . . . . ?
C16 C17 C22 C24 93.74(13) . . . . ?
C18 C17 C22 C23 38.44(15) . . . . ?
C16 C17 C22 C23 -141.26(12) . . . . ?
C39 C34 C35 F6 -179.51(9) . . . . ?
B1 C34 C35 F6 -4.95(14) . . . . ?
C39 C34 C35 C36 0.35(16) . . . . ?
B1 C34 C35 C36 174.92(10) . . . . ?
F6 C35 C36 F7 -0.63(16) . . . . ?
C34 C35 C36 F7 179.51(10) . . . . ?
F6 C35 C36 C37 179.64(10) . . . . ?
C34 C35 C36 C37 -0.23(18) . . . . ?
F7 C36 C37 F8 1.04(17) . . . . ?
C35 C36 C37 F8 -179.22(10) . . . . ?
F7 C36 C37 C38 -179.40(11) . . . . ?
C35 C36 C37 C38 0.34(17) . . . . ?
C20 C21 C25 C26 -53.06(14) . . . . ?
C16 C21 C25 C26 127.61(11) . . . . ?
C20 C21 C25 C27 72.17(13) . . . . ?
C16 C21 C25 C27 -107.17(12) . . . . ?
C5 C4 C9 C8 -2.37(17) . . . . ?
N1 C4 C9 C8 -177.14(10) . . . . ?
C5 C4 C9 C13 174.32(11) . . . . ?
N1 C4 C9 C13 -0.45(16) . . . . ?
F8 C37 C38 F9 0.05(18) . . . . ?
C36 C37 C38 F9 -179.51(11) . . . . ?
F8 C37 C38 C39 178.96(11) . . . . ?
C36 C37 C38 C39 -0.60(18) . . . . ?
F10 C39 C38 F9 1.13(16) . . . . ?
C34 C39 C38 F9 179.68(11) . . . . ?
F10 C39 C38 C37 -177.77(10) . . . . ?
C34 C39 C38 C37 0.78(18) . . . . ?
F11 C41 C42 F12 -2.67(16) . . . . ?
C40 C41 C42 F12 178.92(10) . . . . ?
F11 C41 C42 C43 177.79(10) . . . . ?
C40 C41 C42 C43 -0.62(18) . . . . ?
F14 C44 C45 F15 1.10(16) . . . . ?
C43 C44 C45 F15 -178.82(10) . . . . ?
F14 C44 C45 C40 -179.27(10) . . . . ?
C43 C44 C45 C40 0.81(18) . . . . ?
C41 C40 C45 F15 178.11(9) . . . . ?
B1 C40 C45 F15 -3.46(16) . . . . ?
C41 C40 C45 C44 -1.49(16) . . . . ?
B1 C40 C45 C44 176.94(10) . . . . ?
C8 C9 C13 C15 -36.42(15) . . . . ?
C4 C9 C13 C15 147.02(11) . . . . ?
C8 C9 C13 C14 87.19(13) . . . . ?
C4 C9 C13 C14 -89.36(12) . . . . ?
C9 C4 C5 C6 0.84(18) . . . . ?
N1 C4 C5 C6 175.62(11) . . . . ?
C9 C4 C5 C10 179.85(11) . . . . ?
N1 C4 C5 C10 -5.37(17) . . . . ?
C11 C10 C5 C6 -63.37(15) . . . . ?
C12 C10 C5 C6 60.45(15) . . . . ?
C11 C10 C5 C4 117.65(13) . . . . ?
C12 C10 C5 C4 -118.53(12) . . . . ?
C4 C9 C8 C7 2.30(19) . . . . ?
C13 C9 C8 C7 -174.42(12) . . . . ?
F14 C44 C43 F13 0.10(18) . . . . ?
C45 C44 C43 F13 -179.98(11) . . . . ?
F14 C44 C43 C42 -179.81(11) . . . . ?
C45 C44 C43 C42 0.11(18) . . . . ?
F12 C42 C43 F13 0.35(18) . . . . ?
C41 C42 C43 F13 179.90(11) . . . . ?
F12 C42 C43 C44 -179.75(11) . . . . ?
C41 C42 C43 C44 -0.20(18) . . . . ?
F1 C29 C30 F2 4.01(16) . . . . ?
C28 C29 C30 F2 -179.01(10) . . . . ?
F1 C29 C30 C31 -174.77(10) . . . . ?
C28 C29 C30 C31 2.20(18) . . . . ?
F5 C33 C32 F4 -2.87(16) . . . . ?
C28 C33 C32 F4 179.85(11) . . . . ?
F5 C33 C32 C31 176.88(11) . . . . ?
C28 C33 C32 C31 -0.40(19) . . . . ?
C9 C8 C7 C6 -0.8(2) . . . . ?
C8 C7 C6 C5 -0.8(2) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C10 C5 C6 C7 -178.24(13) . . . . ?
F4 C32 C31 F3 0.21(18) . . . . ?
C33 C32 C31 F3 -179.54(11) . . . . ?
F4 C32 C31 C30 179.38(11) . . . . ?
C33 C32 C31 C30 -0.37(18) . . . . ?
F2 C30 C31 F3 -0.09(18) . . . . ?
C29 C30 C31 F3 178.70(11) . . . . ?
F2 C30 C31 C32 -179.25(11) . . . . ?
C29 C30 C31 C32 -0.46(18) . . . . ?
C3 C2 B1 C40 88.09(11) . . . . ?
N1 C2 B1 C40 -87.17(13) . . . . ?
C3 C2 B1 C34 -29.95(12) . . . . ?
N1 C2 B1 C34 154.78(10) . . . . ?
C3 C2 B1 C28 -151.94(9) . . . . ?
N1 C2 B1 C28 32.80(15) . . . . ?
C45 C40 B1 C2 -2.97(14) . . . . ?
C41 C40 B1 C2 175.37(9) . . . . ?
C45 C40 B1 C34 109.53(11) . . . . ?
C41 C40 B1 C34 -72.13(12) . . . . ?
C45 C40 B1 C28 -129.22(11) . . . . ?
C41 C40 B1 C28 49.12(12) . . . . ?
C39 C34 B1 C2 114.49(11) . . . . ?
C35 C34 B1 C2 -59.25(11) . . . . ?
C39 C34 B1 C40 -4.37(14) . . . . ?
C35 C34 B1 C40 -178.10(9) . . . . ?
C39 C34 B1 C28 -121.10(11) . . . . ?
C35 C34 B1 C28 65.17(12) . . . . ?
C33 C28 B1 C2 118.59(11) . . . . ?
C29 C28 B1 C2 -70.75(12) . . . . ?
C33 C28 B1 C40 -117.72(11) . . . . ?
C29 C28 B1 C40 52.94(12) . . . . ?
C33 C28 B1 C34 2.46(15) . . . . ?
C29 C28 B1 C34 173.12(9) . . . . ?
C104 C105 C106 C101 0.9(7) . . . . ?
C106 C105 C104 C103 -0.4(7) . . . . ?
C101 C102 C103 C104 0.9(8) . . . . ?
C105 C104 C103 C102 -0.5(6) . . . . ?
C105 C106 C101 C102 -0.5(6) . . . . ?
C105 C106 C101 C100 179.1(5) . . . . ?
C103 C102 C101 C106 -0.4(8) . . . . ?
C103 C102 C101 C100 180.0(5) . . . . ?
C206 C201 C202 C203 -0.2(16) . . . . ?
C200 C201 C202 C203 179.4(10) . . . . ?
C201 C202 C203 C204 0.2(16) . . . . ?
C202 C203 C204 C205 0.0(10) . . . . ?
C203 C204 C205 C206 -0.1(10) . . . . ?
C204 C205 C206 C201 0.1(9) . . . . ?
C202 C201 C206 C205 0.0(9) . . . . ?
C200 C201 C206 C205 -179.6(7) . . . . ?

_refine_diff_density_max         1.357
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.061

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

data_ph45ph
_database_code_depnum_ccdc_archive 'CCDC 2013324'
loop_
_audit_author_name
_audit_author_address
'Luong Phong Ho'
;University
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H59 Li N2 O3 S '
_chemical_formula_sum            'C39 H59 Li N2 O3 S'
_chemical_formula_weight         642.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.3854(2)
_cell_length_b                   10.9362(2)
_cell_length_c                   18.6719(4)
_cell_angle_alpha                73.147(2)
_cell_angle_beta                 78.248(2)
_cell_angle_gamma                69.152(2)
_cell_volume                     1884.72(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53949
_cell_measurement_theta_min      2.5770
_cell_measurement_theta_max      31.3500

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100742
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         31.140
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10317
_reflns_number_gt                9087
_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.
;

_exptl_special_details           
;
 A suitable single crystal was mounted on a MiTiGen mount in perfluorinated
 inert oil at 100K.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'

_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 H atoms, except H atoms in methyl groups, were placed in idealised positions
 and refined using a riding model, with a common U restrained to be 1.2 times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl hydrogens were located in difference synthesis. Methyl groups
 were idealized and refined as rigid groups allowed to rotate but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.5540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10317
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
S1 S 0.15794(3) 0.68019(2) 0.27572(2) 0.01764(6) Uani 1 1 d . . . . .
O1 O 0.34522(7) -0.02834(7) 0.36865(4) 0.01973(14) Uani 1 1 d . . . . .
O2 O 0.34578(7) 0.01358(7) 0.20291(4) 0.01824(14) Uani 1 1 d . . . . .
O3 O 0.58684(7) 0.06671(7) 0.25775(5) 0.02382(16) Uani 1 1 d . . . . .
N2 N 0.26561(8) 0.52291(7) 0.17412(4) 0.01206(14) Uani 1 1 d . . . . .
N1 N 0.22817(8) 0.40758(7) 0.28643(4) 0.01198(14) Uani 1 1 d . . . . .
C16 C 0.27771(9) 0.63030(8) 0.11064(5) 0.01210(16) Uani 1 1 d . . . . .
C1 C 0.21768(9) 0.53573(9) 0.24570(5) 0.01217(16) Uani 1 1 d . . . . .
C17 C 0.15998(9) 0.71086(9) 0.07376(5) 0.01309(16) Uani 1 1 d . . . . .
C19 C 0.30419(10) 0.83067(9) -0.01591(5) 0.01711(18) Uani 1 1 d . . . . .
H19 H 0.313521 0.899097 -0.059699 0.021 Uiso 1 1 calc R U . . .
C21 C 0.40777(9) 0.64846(9) 0.08614(5) 0.01392(16) Uani 1 1 d . . . . .
C3 C 0.30539(9) 0.38629(9) 0.17288(5) 0.01403(16) Uani 1 1 d . . . . .
H3 H 0.342175 0.352618 0.128930 0.017 Uiso 1 1 calc R U . . .
C2 C 0.28415(9) 0.30858(9) 0.24316(5) 0.01401(16) Uani 1 1 d . . . . .
C4 C 0.17743(9) 0.37769(8) 0.36465(5) 0.01247(16) Uani 1 1 d . . . . .
C7 C 0.07830(10) 0.31623(10) 0.51568(5) 0.01904(18) Uani 1 1 d . . . . .
H7 H 0.044170 0.295936 0.567486 0.023 Uiso 1 1 calc R U . . .
C5 C 0.03595(9) 0.39307(9) 0.38450(5) 0.01460(17) Uani 1 1 d . . . . .
C20 C 0.41855(10) 0.75054(9) 0.02205(5) 0.01671(17) Uani 1 1 d . . . . .
H20 H 0.505506 0.765299 0.004207 0.020 Uiso 1 1 calc R U . . .
C18 C 0.17587(9) 0.81119(9) 0.00991(5) 0.01576(17) Uani 1 1 d . . . . .
H18 H 0.098041 0.867004 -0.016317 0.019 Uiso 1 1 calc R U . . .
C9 C 0.27068(9) 0.33052(9) 0.41870(5) 0.01449(17) Uani 1 1 d . . . . .
C22 C 0.02114(9) 0.68701(9) 0.10158(5) 0.01660(17) Uani 1 1 d . . . . .
H22 H 0.025145 0.631982 0.154678 0.020 Uiso 1 1 calc R U . . .
C8 C 0.21808(10) 0.30007(9) 0.49438(5) 0.01806(18) Uani 1 1 d . . . . .
H8 H 0.279366 0.267603 0.532045 0.022 Uiso 1 1 calc R U . . .
C25 C 0.53308(10) 0.56276(10) 0.12812(5) 0.01784(18) Uani 1 1 d . . . . .
H25 H 0.506163 0.490383 0.168572 0.021 Uiso 1 1 calc R U . . .
C31 C 0.37817(10) -0.17071(9) 0.37244(6) 0.01981(19) Uani 1 1 d . . . . .
H31A H 0.469375 -0.222296 0.391319 0.024 Uiso 1 1 calc R U . . .
H31B H 0.381520 -0.184606 0.321920 0.024 Uiso 1 1 calc R U . . .
C6 C -0.01166(10) 0.36225(10) 0.46088(5) 0.01774(18) Uani 1 1 d . . . . .
H6 H -0.107378 0.372926 0.475708 0.021 Uiso 1 1 calc R U . . .
C10 C -0.06430(10) 0.43942(10) 0.32579(6) 0.01863(18) Uani 1 1 d . . . . .
H10 H -0.012406 0.462648 0.275140 0.022 Uiso 1 1 calc R U . . .
C13 C 0.42336(10) 0.31574(10) 0.39618(5) 0.01832(18) Uani 1 1 d . . . . .
H13 H 0.441757 0.326726 0.340360 0.022 Uiso 1 1 calc R U . . .
C28 C 0.22331(11) 0.01251(10) 0.42023(6) 0.0224(2) Uani 1 1 d . . . . .
H28A H 0.166102 0.106217 0.399907 0.027 Uiso 1 1 calc R U . . .
H28B H 0.249191 0.006426 0.469626 0.027 Uiso 1 1 calc R U . . .
C30 C 0.26397(10) -0.21668(10) 0.42615(6) 0.01918(18) Uani 1 1 d . . . . .
H30A H 0.293906 -0.262716 0.476901 0.023 Uiso 1 1 calc R U . . .
H30B H 0.236405 -0.278356 0.407162 0.023 Uiso 1 1 calc R U . . .
C39 C 0.65165(10) 0.17041(10) 0.22648(6) 0.02108(19) Uani 1 1 d . . . . .
H39A H 0.625718 0.233718 0.259528 0.025 Uiso 1 1 calc R U . . .
H39B H 0.623169 0.221669 0.175971 0.025 Uiso 1 1 calc R U . . .
C32 C 0.20055(11) 0.03047(11) 0.20432(6) 0.0232(2) Uani 1 1 d . . . . .
H32A H 0.141191 0.114924 0.218947 0.028 Uiso 1 1 calc R U . . .
H32B H 0.175695 -0.046130 0.240546 0.028 Uiso 1 1 calc R U . . .
C35 C 0.40638(11) 0.04427(11) 0.12625(6) 0.0235(2) Uani 1 1 d . . . . .
H35A H 0.472510 -0.038520 0.112332 0.028 Uiso 1 1 calc R U . . .
H35B H 0.456552 0.109447 0.119360 0.028 Uiso 1 1 calc R U . . .
C38 C 0.80621(10) 0.09719(11) 0.22138(7) 0.0257(2) Uani 1 1 d . . . . .
H38A H 0.858529 0.154670 0.225174 0.031 Uiso 1 1 calc R U . . .
H38B H 0.840307 0.067232 0.173798 0.031 Uiso 1 1 calc R U . . .
C15 C 0.51651(11) 0.17635(10) 0.43258(6) 0.0244(2) Uani 1 1 d . . . . .
H15A H 0.502755 0.163784 0.487413 0.037 Uiso 1 1 calc R U . . .
H15B H 0.613727 0.168883 0.414171 0.037 Uiso 1 1 calc R U . . .
H15C H 0.492743 0.107050 0.419473 0.037 Uiso 1 1 calc R U . . .
C29 C 0.14544(11) -0.08536(10) 0.42773(6) 0.0241(2) Uani 1 1 d . . . . .
H29A H 0.089948 -0.058527 0.385192 0.029 Uiso 1 1 calc R U . . .
H29B H 0.083782 -0.092647 0.475709 0.029 Uiso 1 1 calc R U . . .
C23 C -0.09792(11) 0.81793(11) 0.10150(7) 0.0278(2) Uani 1 1 d . . . . .
H23A H -0.077995 0.869625 0.130438 0.042 Uiso 1 1 calc R U . . .
H23B H -0.183859 0.797534 0.124449 0.042 Uiso 1 1 calc R U . . .
H23C H -0.108541 0.870883 0.049566 0.042 Uiso 1 1 calc R U . . .
C12 C -0.11854(12) 0.32566(12) 0.32665(7) 0.0284(2) Uani 1 1 d . . . . .
H12A H -0.040463 0.248099 0.315882 0.043 Uiso 1 1 calc R U . . .
H12B H -0.182396 0.357002 0.288267 0.043 Uiso 1 1 calc R U . . .
H12C H -0.167447 0.299137 0.376367 0.043 Uiso 1 1 calc R U . . .
C27 C 0.65465(11) 0.49502(11) 0.07641(6) 0.0254(2) Uani 1 1 d . . . . .
H27A H 0.625228 0.442057 0.052477 0.038 Uiso 1 1 calc R U . . .
H27B H 0.731032 0.435525 0.105995 0.038 Uiso 1 1 calc R U . . .
H27C H 0.685789 0.563976 0.037555 0.038 Uiso 1 1 calc R U . . .
C36 C 0.68794(11) -0.05684(11) 0.29089(7) 0.0308(2) Uani 1 1 d . . . . .
H36A H 0.707712 -0.125199 0.261679 0.037 Uiso 1 1 calc R U . . .
H36B H 0.653250 -0.093165 0.343371 0.037 Uiso 1 1 calc R U . . .
C34 C 0.28770(12) 0.10426(13) 0.07810(6) 0.0296(2) Uani 1 1 d . . . . .
H34A H 0.316825 0.082186 0.028241 0.036 Uiso 1 1 calc R U . . .
H34B H 0.249749 0.203291 0.070993 0.036 Uiso 1 1 calc R U . . .
C37 C 0.81752(12) -0.02214(13) 0.28915(7) 0.0330(3) Uani 1 1 d . . . . .
H37A H 0.902307 -0.098234 0.282083 0.040 Uiso 1 1 calc R U . . .
H37B H 0.817723 0.003172 0.335910 0.040 Uiso 1 1 calc R U . . .
C11 C -0.18434(12) 0.56564(11) 0.33730(7) 0.0305(2) Uani 1 1 d . . . . .
H11A H -0.238843 0.544529 0.385931 0.046 Uiso 1 1 calc R U . . .
H11B H -0.243698 0.596262 0.296786 0.046 Uiso 1 1 calc R U . . .
H11C H -0.147329 0.636924 0.336536 0.046 Uiso 1 1 calc R U . . .
C33 C 0.18278(13) 0.03560(14) 0.12514(6) 0.0329(3) Uani 1 1 d . . . . .
H33A H 0.087237 0.089266 0.113018 0.039 Uiso 1 1 calc R U . . .
H33B H 0.204983 -0.055921 0.117524 0.039 Uiso 1 1 calc R U . . .
C14 C 0.45847(12) 0.42701(12) 0.41459(9) 0.0351(3) Uani 1 1 d . . . . .
H14A H 0.401647 0.515148 0.388039 0.053 Uiso 1 1 calc R U . . .
H14B H 0.556814 0.417189 0.398536 0.053 Uiso 1 1 calc R U . . .
H14C H 0.439442 0.419955 0.468993 0.053 Uiso 1 1 calc R U . . .
C24 C -0.00420(12) 0.60629(14) 0.05462(9) 0.0387(3) Uani 1 1 d . . . . .
H24A H -0.007118 0.657541 0.002023 0.058 Uiso 1 1 calc R U . . .
H24B H -0.092760 0.589066 0.073984 0.058 Uiso 1 1 calc R U . . .
H24C H 0.070977 0.520388 0.057676 0.058 Uiso 1 1 calc R U . . .
C26 C 0.57535(14) 0.64716(14) 0.16578(8) 0.0383(3) Uani 1 1 d . . . . .
H26A H 0.601942 0.719186 0.127202 0.057 Uiso 1 1 calc R U . . .
H26B H 0.654125 0.589712 0.194048 0.057 Uiso 1 1 calc R U . . .
H26C H 0.497127 0.686765 0.200264 0.057 Uiso 1 1 calc R U . . .
Li1 Li 0.38341(17) 0.09770(16) 0.27413(10) 0.0181(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.6939(9) . ?
O1 C28 1.4423(12) . ?
O1 C31 1.4535(11) . ?
O1 Li1 1.9660(18) . ?
O2 C35 1.4361(12) . ?
O2 C32 1.4484(12) . ?
O2 Li1 1.9862(18) . ?
O3 C39 1.4420(12) . ?
O3 C36 1.4426(12) . ?
O3 Li1 1.9897(18) . ?
N2 C1 1.3570(11) . ?
N2 C3 1.4072(11) . ?
N2 C16 1.4273(11) . ?
N1 C1 1.3643(11) . ?
N1 C2 1.4251(11) . ?
N1 C4 1.4318(11) . ?
C16 C21 1.3999(12) . ?
C16 C17 1.4035(12) . ?
C17 C18 1.3939(12) . ?
C17 C22 1.5169(12) . ?
C19 C20 1.3867(13) . ?
C19 C18 1.3909(13) . ?
C21 C20 1.3967(12) . ?
C21 C25 1.5192(12) . ?
C3 C2 1.3644(12) . ?
C2 Li1 2.1197(18) . ?
C4 C5 1.4011(12) . ?
C4 C9 1.4012(12) . ?
C7 C8 1.3856(14) . ?
C7 C6 1.3889(14) . ?
C5 C6 1.3946(13) . ?
C5 C10 1.5197(13) . ?
C9 C8 1.3957(13) . ?
C9 C13 1.5174(13) . ?
C22 C23 1.5226(14) . ?
C22 C24 1.5250(15) . ?
C25 C27 1.5256(14) . ?
C25 C26 1.5263(15) . ?
C31 C30 1.5208(13) . ?
C10 C11 1.5309(15) . ?
C10 C12 1.5326(14) . ?
C13 C15 1.5294(14) . ?
C13 C14 1.5302(15) . ?
C28 C29 1.5174(14) . ?
C30 C29 1.5265(14) . ?
C39 C38 1.5146(14) . ?
C32 C33 1.5096(15) . ?
C35 C34 1.5138(15) . ?
C38 C37 1.5205(17) . ?
C36 C37 1.5149(17) . ?
C34 C33 1.5273(15) . ?

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
C28 O1 C31 108.97(7) . . ?
C28 O1 Li1 120.86(8) . . ?
C31 O1 Li1 121.18(8) . . ?
C35 O2 C32 109.51(8) . . ?
C35 O2 Li1 116.93(8) . . ?
C32 O2 Li1 114.23(7) . . ?
C39 O3 C36 109.51(8) . . ?
C39 O3 Li1 125.14(7) . . ?
C36 O3 Li1 123.98(8) . . ?
C1 N2 C3 109.13(7) . . ?
C1 N2 C16 125.42(7) . . ?
C3 N2 C16 125.43(7) . . ?
C1 N1 C2 114.17(7) . . ?
C1 N1 C4 122.41(7) . . ?
C2 N1 C4 123.26(7) . . ?
C21 C16 C17 122.53(8) . . ?
C21 C16 N2 118.62(8) . . ?
C17 C16 N2 118.83(8) . . ?
N2 C1 N1 104.38(7) . . ?
N2 C1 S1 126.83(7) . . ?
N1 C1 S1 128.79(7) . . ?
C18 C17 C16 117.73(8) . . ?
C18 C17 C22 121.31(8) . . ?
C16 C17 C22 120.94(8) . . ?
C20 C19 C18 120.22(8) . . ?
C20 C21 C16 117.69(8) . . ?
C20 C21 C25 120.57(8) . . ?
C16 C21 C25 121.73(8) . . ?
C2 C3 N2 111.04(8) . . ?
C3 C2 N1 101.27(7) . . ?
C3 C2 Li1 123.36(8) . . ?
N1 C2 Li1 131.77(8) . . ?
C5 C4 C9 122.09(8) . . ?
C5 C4 N1 118.57(8) . . ?
C9 C4 N1 119.31(8) . . ?
C8 C7 C6 119.65(9) . . ?
C6 C5 C4 117.90(8) . . ?
C6 C5 C10 119.98(8) . . ?
C4 C5 C10 122.11(8) . . ?
C19 C20 C21 120.96(8) . . ?
C19 C18 C17 120.86(8) . . ?
C8 C9 C4 117.80(8) . . ?
C8 C9 C13 120.83(8) . . ?
C4 C9 C13 121.35(8) . . ?
C17 C22 C23 112.24(8) . . ?
C17 C22 C24 110.10(8) . . ?
C23 C22 C24 110.83(9) . . ?
C7 C8 C9 121.34(9) . . ?
C21 C25 C27 111.68(8) . . ?
C21 C25 C26 110.54(8) . . ?
C27 C25 C26 110.73(9) . . ?
O1 C31 C30 106.66(7) . . ?
C7 C6 C5 121.21(9) . . ?
C5 C10 C11 111.47(8) . . ?
C5 C10 C12 110.55(8) . . ?
C11 C10 C12 110.88(9) . . ?
C9 C13 C15 112.00(8) . . ?
C9 C13 C14 110.63(8) . . ?
C15 C13 C14 111.07(9) . . ?
O1 C28 C29 104.79(8) . . ?
C31 C30 C29 103.36(8) . . ?
O3 C39 C38 105.51(8) . . ?
O2 C32 C33 105.43(8) . . ?
O2 C35 C34 106.45(8) . . ?
C39 C38 C37 102.23(9) . . ?
C28 C29 C30 101.78(8) . . ?
O3 C36 C37 106.44(9) . . ?
C35 C34 C33 101.92(9) . . ?
C36 C37 C38 102.28(9) . . ?
C32 C33 C34 102.04(8) . . ?
O1 Li1 O2 98.46(8) . . ?
O1 Li1 O3 107.35(8) . . ?
O2 Li1 O3 105.97(8) . . ?
O1 Li1 C2 127.26(9) . . ?
O2 Li1 C2 108.59(8) . . ?
O3 Li1 C2 107.34(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C16 C21 99.49(10) . . . . ?
C3 N2 C16 C21 -78.47(11) . . . . ?
C1 N2 C16 C17 -82.51(11) . . . . ?
C3 N2 C16 C17 99.54(10) . . . . ?
C3 N2 C1 N1 -0.40(9) . . . . ?
C16 N2 C1 N1 -178.64(8) . . . . ?
C3 N2 C1 S1 179.96(7) . . . . ?
C16 N2 C1 S1 1.73(13) . . . . ?
C2 N1 C1 N2 0.69(10) . . . . ?
C4 N1 C1 N2 -174.87(7) . . . . ?
C2 N1 C1 S1 -179.68(7) . . . . ?
C4 N1 C1 S1 4.76(13) . . . . ?
C21 C16 C17 C18 0.75(13) . . . . ?
N2 C16 C17 C18 -177.17(8) . . . . ?
C21 C16 C17 C22 179.33(8) . . . . ?
N2 C16 C17 C22 1.41(12) . . . . ?
C17 C16 C21 C20 -0.55(13) . . . . ?
N2 C16 C21 C20 177.38(8) . . . . ?
C17 C16 C21 C25 178.25(8) . . . . ?
N2 C16 C21 C25 -3.82(13) . . . . ?
C1 N2 C3 C2 -0.01(10) . . . . ?
C16 N2 C3 C2 178.22(8) . . . . ?
N2 C3 C2 N1 0.40(9) . . . . ?
N2 C3 C2 Li1 -160.41(8) . . . . ?
C1 N1 C2 C3 -0.69(10) . . . . ?
C4 N1 C2 C3 174.84(8) . . . . ?
C1 N1 C2 Li1 157.72(9) . . . . ?
C4 N1 C2 Li1 -26.76(14) . . . . ?
C1 N1 C4 C5 81.99(11) . . . . ?
C2 N1 C4 C5 -93.17(10) . . . . ?
C1 N1 C4 C9 -99.82(10) . . . . ?
C2 N1 C4 C9 85.02(11) . . . . ?
C9 C4 C5 C6 1.22(13) . . . . ?
N1 C4 C5 C6 179.36(8) . . . . ?
C9 C4 C5 C10 -177.75(8) . . . . ?
N1 C4 C5 C10 0.38(13) . . . . ?
C18 C19 C20 C21 0.61(15) . . . . ?
C16 C21 C20 C19 -0.14(14) . . . . ?
C25 C21 C20 C19 -178.96(9) . . . . ?
C20 C19 C18 C17 -0.40(14) . . . . ?
C16 C17 C18 C19 -0.26(13) . . . . ?
C22 C17 C18 C19 -178.84(8) . . . . ?
C5 C4 C9 C8 -0.75(13) . . . . ?
N1 C4 C9 C8 -178.87(8) . . . . ?
C5 C4 C9 C13 -179.42(8) . . . . ?
N1 C4 C9 C13 2.46(13) . . . . ?
C18 C17 C22 C23 -44.74(12) . . . . ?
C16 C17 C22 C23 136.73(9) . . . . ?
C18 C17 C22 C24 79.22(12) . . . . ?
C16 C17 C22 C24 -99.31(11) . . . . ?
C6 C7 C8 C9 0.70(15) . . . . ?
C4 C9 C8 C7 -0.23(14) . . . . ?
C13 C9 C8 C7 178.45(9) . . . . ?
C20 C21 C25 C27 -55.85(12) . . . . ?
C16 C21 C25 C27 125.39(9) . . . . ?
C20 C21 C25 C26 67.91(12) . . . . ?
C16 C21 C25 C26 -110.85(11) . . . . ?
C28 O1 C31 C30 3.58(10) . . . . ?
Li1 O1 C31 C30 -143.78(9) . . . . ?
C8 C7 C6 C5 -0.20(14) . . . . ?
C4 C5 C6 C7 -0.74(14) . . . . ?
C10 C5 C6 C7 178.26(9) . . . . ?
C6 C5 C10 C11 57.66(12) . . . . ?
C4 C5 C10 C11 -123.38(10) . . . . ?
C6 C5 C10 C12 -66.15(12) . . . . ?
C4 C5 C10 C12 112.81(10) . . . . ?
C8 C9 C13 C15 52.11(12) . . . . ?
C4 C9 C13 C15 -129.25(9) . . . . ?
C8 C9 C13 C14 -72.39(12) . . . . ?
C4 C9 C13 C14 106.24(11) . . . . ?
C31 O1 C28 C29 -25.95(10) . . . . ?
Li1 O1 C28 C29 121.54(9) . . . . ?
O1 C31 C30 C29 19.91(10) . . . . ?
C36 O3 C39 C38 15.95(11) . . . . ?
Li1 O3 C39 C38 -177.06(9) . . . . ?
C35 O2 C32 C33 15.36(11) . . . . ?
Li1 O2 C32 C33 148.71(9) . . . . ?
C32 O2 C35 C34 9.14(11) . . . . ?
Li1 O2 C35 C34 -122.80(9) . . . . ?
O3 C39 C38 C37 -32.95(11) . . . . ?
O1 C28 C29 C30 37.36(10) . . . . ?
C31 C30 C29 C28 -34.45(10) . . . . ?
C39 O3 C36 C37 7.88(12) . . . . ?
Li1 O3 C36 C37 -159.30(10) . . . . ?
O2 C35 C34 C33 -29.34(12) . . . . ?
O3 C36 C37 C38 -28.12(12) . . . . ?
C39 C38 C37 C36 36.71(11) . . . . ?
O2 C32 C33 C34 -33.06(12) . . . . ?
C35 C34 C33 C32 37.56(12) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.044

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
