# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wa3183
_database_code_depnum_ccdc_archive 'CCDC 2119827'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-29 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         'C26 H28 B F2, C16 H36 Na O6'
_chemical_formula_sum            'C42 H64 B F2 Na O6'
_chemical_formula_weight         736.73

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8845(5)
_cell_length_b                   11.5297(6)
_cell_length_c                   19.0040(10)
_cell_angle_alpha                99.757(4)
_cell_angle_beta                 95.418(4)
_cell_angle_gamma                111.364(4)
_cell_volume                     2157.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26770
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26770
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         25.704
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8073
_reflns_number_gt                6477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+1.9713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8073
_refine_ls_number_parameters     566
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0232(2) 0.7254(2) 0.71947(14) 0.0290(5) Uani 1 1 d . . . . .
H1 H -0.040(3) 0.616(3) 0.7093(14) 0.045(7) Uiso 1 1 d . . . . .
F1 F -0.1464(2) 1.07496(18) 0.78061(10) 0.0684(5) Uani 1 1 d . . . . .
F2 F -0.34184(14) 0.77125(16) 0.56203(8) 0.0508(4) Uani 1 1 d . . . . .
C1 C 0.1378(2) 0.75624(19) 0.66799(12) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.2660(2) 0.8142(2) 0.71120(12) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.3805(2) 0.8476(2) 0.67992(12) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.466331 0.887393 0.709613 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3690(2) 0.8227(2) 0.60502(12) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.447846 0.845509 0.583894 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2440(2) 0.7648(2) 0.56002(12) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.1304(2) 0.7333(2) 0.59296(12) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.044655 0.694874 0.563094 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2350(2) 0.7330(2) 0.47706(12) 0.0363(5) Uani 1 1 d . . . . .
C8 C 0.0940(4) 0.6885(6) 0.4359(2) 0.0624(15) Uani 0.724(6) 1 d . U P A 1
H8A H 0.057826 0.753916 0.449404 0.094 Uiso 0.724(6) 1 calc R U P A 1
H8B H 0.095612 0.673991 0.383689 0.094 Uiso 0.724(6) 1 calc R U P A 1
H8C H 0.037482 0.608805 0.447837 0.094 Uiso 0.724(6) 1 calc R U P A 1
C9 C 0.2906(5) 0.6311(5) 0.4558(2) 0.0598(14) Uani 0.724(6) 1 d . U P A 1
H9A H 0.381829 0.659537 0.482331 0.090 Uiso 0.724(6) 1 calc R U P A 1
H9B H 0.233793 0.551495 0.467747 0.090 Uiso 0.724(6) 1 calc R U P A 1
H9C H 0.291923 0.616681 0.403599 0.090 Uiso 0.724(6) 1 calc R U P A 1
C10 C 0.3223(5) 0.8544(5) 0.4524(2) 0.0617(14) Uani 0.724(6) 1 d . U P A 1
H10A H 0.414538 0.885872 0.478096 0.093 Uiso 0.724(6) 1 calc R U P A 1
H10B H 0.321096 0.833245 0.400088 0.093 Uiso 0.724(6) 1 calc R U P A 1
H10C H 0.286224 0.920625 0.463409 0.093 Uiso 0.724(6) 1 calc R U P A 1
C8' C 0.1492(14) 0.7924(14) 0.4427(6) 0.055(3) Uani 0.276(6) 1 d . U P A 2
H8'1 H 0.062966 0.766319 0.459640 0.083 Uiso 0.276(6) 1 calc R U P A 2
H8'2 H 0.194565 0.885585 0.456135 0.083 Uiso 0.276(6) 1 calc R U P A 2
H8'3 H 0.134338 0.763839 0.389853 0.083 Uiso 0.276(6) 1 calc R U P A 2
C9' C 0.1608(15) 0.5819(11) 0.4530(6) 0.064(4) Uani 0.276(6) 1 d . U P A 2
H9'1 H 0.073006 0.555341 0.468234 0.096 Uiso 0.276(6) 1 calc R U P A 2
H9'2 H 0.149063 0.555586 0.400154 0.096 Uiso 0.276(6) 1 calc R U P A 2
H9'3 H 0.214624 0.541859 0.475696 0.096 Uiso 0.276(6) 1 calc R U P A 2
C10' C 0.3657(12) 0.7692(15) 0.4534(6) 0.069(4) Uani 0.276(6) 1 d . U P A 2
H10D H 0.418809 0.729049 0.476691 0.103 Uiso 0.276(6) 1 calc R U P A 2
H10E H 0.352744 0.740455 0.400625 0.103 Uiso 0.276(6) 1 calc R U P A 2
H10F H 0.412971 0.862201 0.466907 0.103 Uiso 0.276(6) 1 calc R U P A 2
C11 C 0.1212(2) 0.7775(2) 0.79800(12) 0.0290(5) Uani 1 1 d . . . . .
C12 C 0.2563(2) 0.8259(2) 0.78863(12) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.3593(2) 0.8712(2) 0.84781(13) 0.0350(5) Uani 1 1 d . . . . .
H13 H 0.449823 0.904826 0.840753 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3307(2) 0.8675(3) 0.91678(13) 0.0406(6) Uani 1 1 d . . . . .
H14 H 0.402011 0.898057 0.956757 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1988(2) 0.8195(3) 0.92882(13) 0.0393(6) Uani 1 1 d . . . . .
C16 C 0.0967(2) 0.7761(2) 0.86838(13) 0.0364(5) Uani 1 1 d . . . . .
H16 H 0.006376 0.744260 0.875873 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1659(3) 0.8113(3) 1.00511(15) 0.0542(7) Uani 1 1 d . . . . .
C18 C 0.2879(5) 0.8856(8) 1.0644(3) 0.080(2) Uani 0.778(11) 1 d . U P B 1
H18A H 0.325043 0.975228 1.060860 0.121 Uiso 0.778(11) 1 calc R U P B 1
H18B H 0.261334 0.880022 1.111925 0.121 Uiso 0.778(11) 1 calc R U P B 1
H18C H 0.355813 0.849173 1.058375 0.121 Uiso 0.778(11) 1 calc R U P B 1
C19 C 0.1074(11) 0.6738(6) 1.0093(3) 0.118(3) Uani 0.778(11) 1 d . U P B 1
H19A H 0.029202 0.627503 0.970960 0.177 Uiso 0.778(11) 1 calc R U P B 1
H19B H 0.174499 0.636557 1.003118 0.177 Uiso 0.778(11) 1 calc R U P B 1
H19C H 0.080021 0.667406 1.056668 0.177 Uiso 0.778(11) 1 calc R U P B 1
C20 C 0.0639(6) 0.8723(9) 1.0205(2) 0.085(2) Uani 0.778(11) 1 d . U P B 1
H20A H 0.102068 0.962290 1.017776 0.127 Uiso 0.778(11) 1 calc R U P B 1
H20B H -0.018071 0.827240 0.984492 0.127 Uiso 0.778(11) 1 calc R U P B 1
H20C H 0.042663 0.866124 1.069078 0.127 Uiso 0.778(11) 1 calc R U P B 1
C18' C 0.240(3) 0.931(3) 1.0582(12) 0.100(9) Uani 0.222(11) 1 d . U P B 2
H18D H 0.335177 0.960738 1.054880 0.150 Uiso 0.222(11) 1 calc R U P B 2
H18E H 0.205921 0.995998 1.048267 0.150 Uiso 0.222(11) 1 calc R U P B 2
H18F H 0.227664 0.917938 1.107072 0.150 Uiso 0.222(11) 1 calc R U P B 2
C19' C 0.216(3) 0.706(3) 1.0302(15) 0.121(9) Uani 0.222(11) 1 d . U P B 2
H19D H 0.169223 0.623306 0.996053 0.182 Uiso 0.222(11) 1 calc R U P B 2
H19E H 0.312802 0.733063 1.030829 0.182 Uiso 0.222(11) 1 calc R U P B 2
H19F H 0.196820 0.697286 1.078818 0.182 Uiso 0.222(11) 1 calc R U P B 2
C20' C 0.0177(19) 0.762(3) 1.0082(9) 0.075(6) Uani 0.222(11) 1 d . U P B 2
H20D H -0.028834 0.681849 0.972156 0.112 Uiso 0.222(11) 1 calc R U P B 2
H20E H 0.003823 0.747261 1.056671 0.112 Uiso 0.222(11) 1 calc R U P B 2
H20F H -0.017921 0.825320 0.997865 0.112 Uiso 0.222(11) 1 calc R U P B 2
C21 C -0.07896(19) 0.7956(2) 0.70516(11) 0.0273(5) Uani 1 1 d . . . . .
C22 C -0.0751(2) 0.9046(2) 0.75259(12) 0.0338(5) Uani 1 1 d . . . . .
H22 H -0.015569 0.936616 0.797624 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1571(3) 0.9653(2) 0.73422(14) 0.0414(6) Uani 1 1 d . . . . .
C24 C -0.2482(2) 0.9245(3) 0.67127(14) 0.0412(6) Uani 1 1 d . . . . .
H24 H -0.304226 0.967828 0.659962 0.049 Uiso 1 1 calc R U . . .
C25 C -0.2526(2) 0.8163(2) 0.62568(13) 0.0356(5) Uani 1 1 d . . . . .
C26 C -0.1727(2) 0.7518(2) 0.64084(12) 0.0306(5) Uani 1 1 d . . . . .
H26 H -0.180975 0.676904 0.607487 0.037 Uiso 1 1 calc R U . . .
Na1 Na 0.40653(9) 0.37499(9) 0.75598(5) 0.0369(2) Uani 1 1 d . . . . .
O31 O 0.5865(2) 0.57442(19) 0.81969(12) 0.0599(6) Uani 1 1 d . . . . .
O32 O 0.6167(2) 0.3541(2) 0.75175(12) 0.0626(6) Uani 1 1 d . . . . .
C31 C 0.5677(5) 0.6899(3) 0.8198(2) 0.0957(15) Uani 1 1 d . . . . .
H31A H 0.484770 0.684368 0.837799 0.144 Uiso 1 1 calc R U . . .
H31B H 0.643547 0.761179 0.851256 0.144 Uiso 1 1 calc R U . . .
H31C H 0.561843 0.703905 0.770344 0.144 Uiso 1 1 calc R U . . .
C32 C 0.7053(3) 0.5781(4) 0.7940(2) 0.0834(12) Uani 1 1 d . . . . .
H32A H 0.782849 0.652038 0.823724 0.100 Uiso 1 1 calc R U . . .
H32B H 0.699608 0.587985 0.743229 0.100 Uiso 1 1 calc R U . . .
C33 C 0.7236(3) 0.4590(5) 0.7983(2) 0.0851(13) Uani 1 1 d . . . . .
H33A H 0.809887 0.463534 0.783721 0.102 Uiso 1 1 calc R U . . .
H33B H 0.725556 0.447467 0.848772 0.102 Uiso 1 1 calc R U . . .
C34 C 0.6251(5) 0.2347(5) 0.7531(2) 0.0910(14) Uani 1 1 d . . . . .
H34A H 0.548838 0.166614 0.719982 0.136 Uiso 1 1 calc R U . . .
H34B H 0.708663 0.234782 0.737813 0.136 Uiso 1 1 calc R U . . .
H34C H 0.623643 0.220093 0.802375 0.136 Uiso 1 1 calc R U . . .
O41 O 0.2070(3) 0.4167(3) 0.75957(16) 0.0848(8) Uani 1 1 d . . . . .
O42 O 0.3837(2) 0.4849(2) 0.66479(11) 0.0570(5) Uani 1 1 d . . . . .
C41 C 0.1371(6) 0.4215(6) 0.8183(3) 0.143(3) Uani 1 1 d . . . . .
H41A H 0.146532 0.361793 0.847358 0.215 Uiso 1 1 calc R U . . .
H41B H 0.174230 0.508313 0.848447 0.215 Uiso 1 1 calc R U . . .
H41C H 0.042165 0.397861 0.799705 0.215 Uiso 1 1 calc R U . . .
C42 C 0.1979(4) 0.4981(4) 0.7167(2) 0.0742(10) Uani 1 1 d . . . . .
H42A H 0.242501 0.586731 0.745657 0.089 Uiso 1 1 calc R U . . .
H42B H 0.102172 0.481727 0.702519 0.089 Uiso 1 1 calc R U . . .
C43 C 0.2565(3) 0.4882(3) 0.65126(17) 0.0539(7) Uani 1 1 d . . . . .
H43A H 0.196760 0.409624 0.615714 0.065 Uiso 1 1 calc R U . . .
H43B H 0.263209 0.562013 0.629539 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4516(3) 0.4982(3) 0.60551(17) 0.0639(8) Uani 1 1 d . . . . .
H44A H 0.539641 0.495230 0.618222 0.096 Uiso 1 1 calc R U . . .
H44B H 0.399566 0.428542 0.563900 0.096 Uiso 1 1 calc R U . . .
H44C H 0.463095 0.580204 0.593054 0.096 Uiso 1 1 calc R U . . .
O51 O 0.30197(19) 0.17909(17) 0.67710(11) 0.0539(5) Uani 1 1 d D . . . .
C52 C 0.3135(3) 0.1404(3) 0.60339(17) 0.0570(8) Uani 1 1 d D . . . .
H52A H 0.338435 0.065280 0.596943 0.068 Uiso 1 1 calc R U . . .
H52B H 0.382319 0.210563 0.588062 0.068 Uiso 1 1 calc R U . . .
C53 C 0.1777(3) 0.1074(4) 0.56013(19) 0.0666(9) Uani 1 1 d D . . . .
H53A H 0.160157 0.041285 0.515544 0.080 Uiso 1 1 calc R U . . .
H53B H 0.169058 0.183754 0.546749 0.080 Uiso 1 1 calc R U . . .
C54 C 0.0847(3) 0.0578(4) 0.6115(2) 0.0694(9) Uani 1 1 d D . . . .
H54A H 0.038479 -0.036280 0.596772 0.083 Uiso 1 1 calc R U . . .
H54B H 0.016567 0.095811 0.612468 0.083 Uiso 1 1 calc R U . . .
C55 C 0.1720(3) 0.0963(3) 0.68505(17) 0.0552(7) Uani 1 1 d D . . . .
H55A H 0.135778 0.141141 0.721460 0.066 Uiso 1 1 calc R U . . .
H55B H 0.176093 0.020091 0.700905 0.066 Uiso 1 1 calc R U . . .
O61 O 0.3766(3) 0.2922(2) 0.86003(12) 0.0775(7) Uani 1 1 d D . . . .
C62 C 0.4146(8) 0.3786(5) 0.9279(3) 0.075(2) Uani 0.642(10) 1 d D U P C 1
H62A H 0.395915 0.455518 0.924595 0.090 Uiso 0.642(10) 1 calc R U P C 1
H62B H 0.510909 0.404876 0.946724 0.090 Uiso 0.642(10) 1 calc R U P C 1
C63 C 0.3293(10) 0.3032(8) 0.9747(4) 0.106(3) Uani 0.642(10) 1 d D U P C 1
H63A H 0.378390 0.324850 1.024751 0.127 Uiso 0.642(10) 1 calc R U P C 1
H63B H 0.246254 0.319526 0.975962 0.127 Uiso 0.642(10) 1 calc R U P C 1
C64 C 0.300(3) 0.1745(14) 0.9412(9) 0.243(11) Uani 0.642(10) 1 d D U P C 1
H64A H 0.202679 0.124173 0.935415 0.292 Uiso 0.642(10) 1 calc R U P C 1
H64B H 0.347400 0.137689 0.972239 0.292 Uiso 0.642(10) 1 calc R U P C 1
C65 C 0.3427(11) 0.1673(6) 0.8692(4) 0.089(2) Uani 0.642(10) 1 d D U P C 1
H65A H 0.420627 0.142381 0.869185 0.107 Uiso 0.642(10) 1 calc R U P C 1
H65B H 0.268770 0.105963 0.830737 0.107 Uiso 0.642(10) 1 calc R U P C 1
C62' C 0.4794(18) 0.334(3) 0.9203(10) 0.181(10) Uani 0.358(10) 1 d D U P C 2
H62C H 0.516126 0.428474 0.934269 0.217 Uiso 0.358(10) 1 calc R U P C 2
H62D H 0.552569 0.307632 0.906980 0.217 Uiso 0.358(10) 1 calc R U P C 2
C63' C 0.4313(17) 0.2817(17) 0.9822(7) 0.129(6) Uani 0.358(10) 1 d D U P C 2
H63C H 0.495088 0.251322 1.005971 0.155 Uiso 0.358(10) 1 calc R U P C 2
H63D H 0.416473 0.345805 1.018355 0.155 Uiso 0.358(10) 1 calc R U P C 2
C64' C 0.3105(16) 0.1801(10) 0.9496(6) 0.081(4) Uani 0.358(10) 1 d D U P C 2
H64C H 0.239112 0.186350 0.976765 0.097 Uiso 0.358(10) 1 calc R U P C 2
H64D H 0.319663 0.098798 0.952965 0.097 Uiso 0.358(10) 1 calc R U P C 2
C65' C 0.2701(14) 0.1774(12) 0.8733(7) 0.090(4) Uani 0.358(10) 1 d D U P C 2
H65C H 0.181297 0.182828 0.865148 0.108 Uiso 0.358(10) 1 calc R U P C 2
H65D H 0.266646 0.098584 0.841313 0.108 Uiso 0.358(10) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.625(3) . ?
B1 C11 1.629(3) . ?
B1 C1 1.632(3) . ?
B1 H1 1.17(3) . ?
F1 C23 1.373(3) . ?
F2 C25 1.369(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.409(3) . ?
C2 C3 1.386(3) . ?
C2 C12 1.472(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C7 1.542(3) . ?
C6 H6 0.9500 . ?
C7 C10' 1.467(11) . ?
C7 C8' 1.507(11) . ?
C7 C8 1.515(5) . ?
C7 C9 1.520(4) . ?
C7 C10 1.555(5) . ?
C7 C9' 1.591(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C16 1.390(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C17 1.536(3) . ?
C16 H16 0.9500 . ?
C17 C18' 1.46(2) . ?
C17 C19 1.497(7) . ?
C17 C20' 1.514(18) . ?
C17 C18 1.525(6) . ?
C17 C20 1.541(6) . ?
C17 C19' 1.62(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C22 1.401(3) . ?
C21 C26 1.404(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(3) . ?
C26 H26 0.9500 . ?
Na1 O51 2.302(2) . ?
Na1 O61 2.337(2) . ?
Na1 O42 2.359(2) . ?
Na1 O32 2.393(2) . ?
Na1 O41 2.394(2) . ?
Na1 O31 2.433(2) . ?
O31 C32 1.413(4) . ?
O31 C31 1.419(4) . ?
O32 C34 1.417(4) . ?
O32 C33 1.420(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.471(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O41 C42 1.366(4) . ?
O41 C41 1.413(5) . ?
O42 C43 1.399(3) . ?
O42 C44 1.405(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.457(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O51 C52 1.428(3) . ?
O51 C55 1.429(3) . ?
C52 C53 1.503(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.504(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.511(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.396(6) . ?
O61 C62' 1.405(14) . ?
O61 C62 1.410(5) . ?
O61 C65' 1.486(11) . ?
C62 C63 1.495(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.416(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.486(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C62' C63' 1.466(14) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64' 1.401(14) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' C65' 1.468(13) . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
C65' H65C 0.9900 . ?
C65' H65D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 B1 C11 116.23(19) . . ?
C21 B1 C1 111.62(18) . . ?
C11 B1 C1 98.54(16) . . ?
C21 B1 H1 107.7(13) . . ?
C11 B1 H1 111.2(13) . . ?
C1 B1 H1 111.5(13) . . ?
C6 C1 C2 117.72(19) . . ?
C6 C1 B1 132.34(19) . . ?
C2 C1 B1 109.92(18) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C12 128.21(19) . . ?
C1 C2 C12 110.81(18) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C7 122.2(2) . . ?
C4 C5 C7 120.04(19) . . ?
C1 C6 C5 122.5(2) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C10' C7 C8' 111.6(8) . . ?
C8 C7 C9 109.2(3) . . ?
C10' C7 C5 113.8(5) . . ?
C8' C7 C5 109.3(4) . . ?
C8 C7 C5 113.4(2) . . ?
C9 C7 C5 109.8(2) . . ?
C8 C7 C10 107.3(3) . . ?
C9 C7 C10 107.6(3) . . ?
C5 C7 C10 109.3(2) . . ?
C10' C7 C9' 107.9(8) . . ?
C8' C7 C9' 108.5(8) . . ?
C5 C7 C9' 105.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8' H8'1 109.5 . . ?
C7 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C7 C9' H9'1 109.5 . . ?
C7 C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7 C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16 C11 C12 117.1(2) . . ?
C16 C11 B1 132.8(2) . . ?
C12 C11 B1 110.02(18) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 C2 128.4(2) . . ?
C11 C12 C2 110.70(18) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C17 121.5(2) . . ?
C16 C15 C17 120.9(2) . . ?
C11 C16 C15 123.1(2) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18' C17 C20' 111.4(14) . . ?
C19 C17 C18 110.5(5) . . ?
C18' C17 C15 112.3(9) . . ?
C19 C17 C15 108.9(3) . . ?
C20' C17 C15 114.1(6) . . ?
C18 C17 C15 112.5(3) . . ?
C19 C17 C20 109.4(5) . . ?
C18 C17 C20 105.6(4) . . ?
C15 C17 C20 109.8(3) . . ?
C18' C17 C19' 106.5(17) . . ?
C20' C17 C19' 105.1(13) . . ?
C15 C17 C19' 106.7(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C22 C21 C26 116.4(2) . . ?
C22 C21 B1 123.37(19) . . ?
C26 C21 B1 120.12(19) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 F1 117.4(2) . . ?
C24 C23 C22 124.0(2) . . ?
F1 C23 C22 118.6(2) . . ?
C23 C24 C25 115.3(2) . . ?
C23 C24 H24 122.4 . . ?
C25 C24 H24 122.4 . . ?
F2 C25 C26 118.8(2) . . ?
F2 C25 C24 117.7(2) . . ?
C26 C25 C24 123.5(2) . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O51 Na1 O61 94.48(9) . . ?
O51 Na1 O42 92.37(8) . . ?
O61 Na1 O42 160.72(10) . . ?
O51 Na1 O32 89.32(8) . . ?
O61 Na1 O32 92.77(9) . . ?
O42 Na1 O32 105.34(8) . . ?
O51 Na1 O41 94.75(10) . . ?
O61 Na1 O41 90.59(10) . . ?
O42 Na1 O41 70.87(8) . . ?
O32 Na1 O41 174.51(10) . . ?
O51 Na1 O31 158.68(9) . . ?
O61 Na1 O31 93.92(9) . . ?
O42 Na1 O31 86.03(8) . . ?
O32 Na1 O31 70.72(9) . . ?
O41 Na1 O31 104.73(10) . . ?
C32 O31 C31 111.4(3) . . ?
C32 O31 Na1 107.8(2) . . ?
C31 O31 Na1 118.2(2) . . ?
C34 O32 C33 113.5(3) . . ?
C34 O32 Na1 119.5(2) . . ?
C33 O32 Na1 111.8(2) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C33 109.3(3) . . ?
O31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O32 C33 C32 109.6(3) . . ?
O32 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O32 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O32 C34 H34A 109.5 . . ?
O32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 O41 C41 112.4(3) . . ?
C42 O41 Na1 112.69(19) . . ?
C41 O41 Na1 127.8(3) . . ?
C43 O42 C44 113.3(2) . . ?
C43 O42 Na1 113.45(17) . . ?
C44 O42 Na1 127.50(18) . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 C42 C43 114.9(3) . . ?
O41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
O41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
O42 C43 C42 112.4(3) . . ?
O42 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
O42 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O42 C44 H44A 109.5 . . ?
O42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 O51 C55 105.7(2) . . ?
C52 O51 Na1 129.71(17) . . ?
C55 O51 Na1 119.33(17) . . ?
O51 C52 C53 105.5(2) . . ?
O51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
O51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 102.9(3) . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 105.8(3) . . ?
C53 C54 H54A 110.6 . . ?
C55 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
C55 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
O51 C55 C54 106.4(2) . . ?
O51 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
O51 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C65 O61 C62 110.5(4) . . ?
C62' O61 C65' 105.9(8) . . ?
C65 O61 Na1 130.6(3) . . ?
C62' O61 Na1 121.9(7) . . ?
C62 O61 Na1 118.3(3) . . ?
C65' O61 Na1 131.2(5) . . ?
O61 C62 C63 103.2(5) . . ?
O61 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
O61 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 104.2(8) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C63 C64 C65 110.0(10) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
O61 C65 C64 102.4(8) . . ?
O61 C65 H65A 111.3 . . ?
C64 C65 H65A 111.3 . . ?
O61 C65 H65B 111.3 . . ?
C64 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
O61 C62' C63' 111.7(11) . . ?
O61 C62' H62C 109.3 . . ?
C63' C62' H62C 109.3 . . ?
O61 C62' H62D 109.3 . . ?
C63' C62' H62D 109.3 . . ?
H62C C62' H62D 107.9 . . ?
C64' C63' C62' 102.3(10) . . ?
C64' C63' H63C 111.3 . . ?
C62' C63' H63C 111.3 . . ?
C64' C63' H63D 111.3 . . ?
C62' C63' H63D 111.3 . . ?
H63C C63' H63D 109.2 . . ?
C63' C64' C65' 113.3(8) . . ?
C63' C64' H64C 108.9 . . ?
C65' C64' H64C 108.9 . . ?
C63' C64' H64D 108.9 . . ?
C65' C64' H64D 108.9 . . ?
H64C C64' H64D 107.7 . . ?
C64' C65' O61 103.5(8) . . ?
C64' C65' H65C 111.1 . . ?
O61 C65' H65C 111.1 . . ?
C64' C65' H65D 111.1 . . ?
O61 C65' H65D 111.1 . . ?
H65C C65' H65D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 C1 C6 -60.1(3) . . . . ?
C11 B1 C1 C6 177.1(2) . . . . ?
C21 B1 C1 C2 121.6(2) . . . . ?
C11 B1 C1 C2 -1.2(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
B1 C1 C2 C3 178.86(19) . . . . ?
C6 C1 C2 C12 -177.31(18) . . . . ?
B1 C1 C2 C12 1.3(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C12 C2 C3 C4 176.5(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C7 -177.3(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
B1 C1 C6 C5 -177.8(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C7 C5 C6 C1 176.9(2) . . . . ?
C6 C5 C7 C10' -177.6(8) . . . . ?
C4 C5 C7 C10' 0.0(8) . . . . ?
C6 C5 C7 C8' 56.8(7) . . . . ?
C4 C5 C7 C8' -125.6(7) . . . . ?
C6 C5 C7 C8 10.8(4) . . . . ?
C4 C5 C7 C8 -171.7(3) . . . . ?
C6 C5 C7 C9 -111.7(3) . . . . ?
C4 C5 C7 C9 65.9(3) . . . . ?
C6 C5 C7 C10 130.5(3) . . . . ?
C4 C5 C7 C10 -52.0(3) . . . . ?
C6 C5 C7 C9' -59.6(6) . . . . ?
C4 C5 C7 C9' 118.0(6) . . . . ?
C21 B1 C11 C16 65.4(3) . . . . ?
C1 B1 C11 C16 -175.3(2) . . . . ?
C21 B1 C11 C12 -118.6(2) . . . . ?
C1 B1 C11 C12 0.7(2) . . . . ?
C16 C11 C12 C13 -0.6(3) . . . . ?
B1 C11 C12 C13 -177.3(2) . . . . ?
C16 C11 C12 C2 176.7(2) . . . . ?
B1 C11 C12 C2 0.0(2) . . . . ?
C3 C2 C12 C13 -1.1(4) . . . . ?
C1 C2 C12 C13 176.2(2) . . . . ?
C3 C2 C12 C11 -178.2(2) . . . . ?
C1 C2 C12 C11 -0.8(3) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C2 C12 C13 C14 -175.8(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C13 C14 C15 C17 178.2(3) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
B1 C11 C16 C15 175.5(2) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C17 C15 C16 C11 -177.8(2) . . . . ?
C14 C15 C17 C18' 49.5(17) . . . . ?
C16 C15 C17 C18' -132.0(17) . . . . ?
C14 C15 C17 C19 -110.6(5) . . . . ?
C16 C15 C17 C19 67.9(6) . . . . ?
C14 C15 C17 C20' 177.5(11) . . . . ?
C16 C15 C17 C20' -4.0(12) . . . . ?
C14 C15 C17 C18 12.3(5) . . . . ?
C16 C15 C17 C18 -169.2(4) . . . . ?
C14 C15 C17 C20 129.7(4) . . . . ?
C16 C15 C17 C20 -51.8(5) . . . . ?
C14 C15 C17 C19' -66.9(14) . . . . ?
C16 C15 C17 C19' 111.6(14) . . . . ?
C11 B1 C21 C22 7.5(3) . . . . ?
C1 B1 C21 C22 -104.5(2) . . . . ?
C11 B1 C21 C26 -176.05(19) . . . . ?
C1 B1 C21 C26 72.0(2) . . . . ?
C26 C21 C22 C23 -2.1(3) . . . . ?
B1 C21 C22 C23 174.5(2) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C21 C22 C23 F1 -177.2(2) . . . . ?
F1 C23 C24 C25 178.3(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 F2 180.0(2) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
F2 C25 C26 C21 179.34(19) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
B1 C21 C26 C25 -175.0(2) . . . . ?
C31 O31 C32 C33 177.3(3) . . . . ?
Na1 O31 C32 C33 -51.4(3) . . . . ?
C34 O32 C33 C32 -179.2(3) . . . . ?
Na1 O32 C33 C32 -40.3(3) . . . . ?
O31 C32 C33 O32 63.4(4) . . . . ?
C41 O41 C42 C43 -174.1(4) . . . . ?
Na1 O41 C42 C43 32.8(4) . . . . ?
C44 O42 C43 C42 -169.3(3) . . . . ?
Na1 O42 C43 C42 35.3(3) . . . . ?
O41 C42 C43 O42 -46.5(4) . . . . ?
C55 O51 C52 C53 38.3(3) . . . . ?
Na1 O51 C52 C53 -115.4(2) . . . . ?
O51 C52 C53 C54 -31.8(3) . . . . ?
C52 C53 C54 C55 14.0(4) . . . . ?
C52 O51 C55 C54 -28.7(3) . . . . ?
Na1 O51 C55 C54 128.2(2) . . . . ?
C53 C54 C55 O51 8.3(4) . . . . ?
C65 O61 C62 C63 -32.8(8) . . . . ?
Na1 O61 C62 C63 155.2(5) . . . . ?
O61 C62 C63 C64 25.1(15) . . . . ?
C62 C63 C64 C65 -10(2) . . . . ?
C62 O61 C65 C64 26.0(14) . . . . ?
Na1 O61 C65 C64 -163.3(11) . . . . ?
C63 C64 C65 O61 -9(2) . . . . ?
C65' O61 C62' C63' -19(2) . . . . ?
Na1 O61 C62' C63' 172.0(14) . . . . ?
O61 C62' C63' C64' 17(3) . . . . ?
C62' C63' C64' C65' -9(2) . . . . ?
C63' C64' C65' O61 -1.8(18) . . . . ?
C62' O61 C65' C64' 12.1(17) . . . . ?
Na1 O61 C65' C64' -180.0(7) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_wa3160
_database_code_depnum_ccdc_archive 'CCDC 2119830'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-29 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         'C33 H38 B2 F2 N Na O2'
_chemical_formula_sum            'C33 H38 B2 F2 N Na O2'
_chemical_formula_weight         563.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   17.3110(11)
_cell_length_b                   9.3726(5)
_cell_length_c                   18.6925(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.886(5)
_cell_angle_gamma                90
_cell_volume                     3011.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12823
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      25.97

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12823
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.402
_diffrn_reflns_theta_max         25.663
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5611
_reflns_number_gt                4100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.2715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5611
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1304
_refine_ls_wR_factor_ref         0.2353
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_restrained_S_all      1.381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.21748(15) 0.6537(3) 0.75408(13) 0.0429(7) Uani 1 1 d . . . . .
B2 B 0.3517(4) 0.7145(7) 0.3801(3) 0.0257(14) Uani 1 1 d . . . . .
B1 B 0.2407(4) 0.9540(6) 0.4128(3) 0.0236(13) Uani 1 1 d . . . . .
F1 F 0.2857(2) 0.8101(4) 0.67530(18) 0.0469(10) Uani 1 1 d . . . . .
F2 F 0.3977(2) 1.2380(4) 0.60600(19) 0.0466(10) Uani 1 1 d . . . . .
C2 C 0.3613(3) 0.8728(6) 0.3469(3) 0.0225(11) Uani 1 1 d . . . . .
C1 C 0.3090(3) 0.9839(5) 0.3609(3) 0.0211(11) Uani 1 1 d . . . . .
C6 C 0.3184(3) 1.1169(6) 0.3288(3) 0.0317(13) Uani 1 1 d . . . . .
H6 H 0.284286 1.192395 0.338019 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3752(4) 1.1429(7) 0.2844(3) 0.0380(16) Uani 1 1 d . . . . .
H5 H 0.378971 1.234012 0.262787 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4262(4) 1.0358(8) 0.2717(3) 0.0424(17) Uani 1 1 d . . . . .
H4 H 0.466291 1.052627 0.242226 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4183(3) 0.9029(7) 0.3026(3) 0.0331(14) Uani 1 1 d . . . . .
H3 H 0.453398 0.829180 0.293199 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4000(4) 0.5921(7) 0.3438(3) 0.0401(16) Uani 1 1 d . . . . .
H17A H 0.391504 0.499905 0.366358 0.060 Uiso 1 1 calc R U . . .
H17B H 0.382120 0.586668 0.292086 0.060 Uiso 1 1 calc R U . . .
H17C H 0.455545 0.615384 0.350884 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2598(3) 0.6800(5) 0.3816(3) 0.0213(11) Uani 1 1 d . . . . .
C11 C 0.2090(3) 0.7899(6) 0.3992(3) 0.0204(11) Uani 1 1 d . . . . .
C16 C 0.1311(3) 0.7527(6) 0.4021(3) 0.0331(14) Uani 1 1 d . . . . .
H16 H 0.096211 0.824625 0.414065 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1025(4) 0.6167(7) 0.3886(4) 0.0460(17) Uani 1 1 d . . . . .
H15 H 0.049468 0.596153 0.392454 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1513(4) 0.5109(7) 0.3693(4) 0.0409(16) Uani 1 1 d . . . . .
H14 H 0.132165 0.417370 0.358491 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2288(3) 0.5440(6) 0.3661(3) 0.0336(14) Uani 1 1 d . . . . .
H13 H 0.262433 0.471101 0.352803 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1688(3) 1.0703(6) 0.3995(3) 0.0342(14) Uani 1 1 d . . . . .
H7A H 0.129554 1.048235 0.431498 0.051 Uiso 1 1 calc R U . . .
H7B H 0.189066 1.166736 0.409726 0.051 Uiso 1 1 calc R U . . .
H7C H 0.145045 1.065075 0.349221 0.051 Uiso 1 1 calc R U . . .
N31 N 0.3927(2) 0.7132(4) 0.4657(2) 0.0229(10) Uani 1 1 d . . . . .
C32 C 0.3757(3) 0.6055(6) 0.5094(3) 0.0286(13) Uani 1 1 d . . . . .
H32 H 0.338399 0.536044 0.491274 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4105(3) 0.5935(6) 0.5789(3) 0.0365(15) Uani 1 1 d . . . . .
H33 H 0.397588 0.516466 0.608258 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4646(3) 0.6940(6) 0.6059(3) 0.0302(13) Uani 1 1 d . . . . .
H34 H 0.488973 0.688107 0.654112 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4825(3) 0.8029(6) 0.5613(3) 0.0296(13) Uani 1 1 d . . . . .
H35 H 0.519652 0.873339 0.578261 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4458(3) 0.8088(6) 0.4916(3) 0.0279(13) Uani 1 1 d . . . . .
H36 H 0.458817 0.883679 0.461007 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2786(3) 0.9757(5) 0.4978(3) 0.0203(11) Uani 1 1 d . . . . .
C22 C 0.2655(3) 0.8823(6) 0.5528(3) 0.0243(12) Uani 1 1 d . . . . .
H22 H 0.234508 0.799680 0.542085 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2971(3) 0.9084(6) 0.6225(3) 0.0291(13) Uani 1 1 d . . . . .
C24 C 0.3418(4) 1.0262(6) 0.6434(3) 0.0331(14) Uani 1 1 d . . . . .
H24 H 0.363273 1.042086 0.691897 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3530(3) 1.1185(6) 0.5889(3) 0.0297(13) Uani 1 1 d . . . . .
C26 C 0.3235(3) 1.0973(6) 0.5183(3) 0.0283(13) Uani 1 1 d . . . . .
H26 H 0.333451 1.165452 0.482923 0.034 Uiso 1 1 calc R U . . .
O41 O 0.1864(3) 0.4620(5) 0.6745(3) 0.0492(12) Uani 1 1 d . . . . .
C42 C 0.2072(6) 0.4699(9) 0.6050(5) 0.077(3) Uani 1 1 d . . . . .
H42A H 0.261885 0.439458 0.604640 0.092 Uiso 1 1 calc R U . . .
H42B H 0.202017 0.569246 0.586993 0.092 Uiso 1 1 calc R U . . .
C43 C 0.1546(7) 0.3747(8) 0.5585(5) 0.086(3) Uani 1 1 d . . . . .
H43A H 0.180077 0.338077 0.517573 0.103 Uiso 1 1 calc R U . . .
H43B H 0.105858 0.424323 0.539751 0.103 Uiso 1 1 calc R U . . .
C44 C 0.1393(5) 0.2576(8) 0.6089(4) 0.059(2) Uani 1 1 d . . . . .
H44A H 0.083717 0.230250 0.602229 0.071 Uiso 1 1 calc R U . . .
H44B H 0.171195 0.172620 0.600990 0.071 Uiso 1 1 calc R U . . .
C45 C 0.1616(7) 0.3178(9) 0.6819(5) 0.086(3) Uani 1 1 d . . . . .
H45A H 0.116551 0.314988 0.709888 0.103 Uiso 1 1 calc R U . . .
H45B H 0.204253 0.260850 0.707865 0.103 Uiso 1 1 calc R U . . .
O51 O 0.1074(3) 0.7644(5) 0.7001(3) 0.0545(13) Uani 1 1 d . . . . .
C52 C 0.0384(4) 0.6925(8) 0.6706(5) 0.064(2) Uani 1 1 d . . . . .
H52A H -0.005624 0.716881 0.697533 0.077 Uiso 1 1 calc R U . . .
H52B H 0.046091 0.587798 0.672093 0.077 Uiso 1 1 calc R U . . .
C53 C 0.0234(4) 0.7444(8) 0.5939(5) 0.061(2) Uani 1 1 d . . . . .
H53A H -0.032961 0.745556 0.576879 0.073 Uiso 1 1 calc R U . . .
H53B H 0.050301 0.683591 0.561286 0.073 Uiso 1 1 calc R U . . .
C54 C 0.0573(4) 0.8965(8) 0.5981(4) 0.0510(18) Uani 1 1 d . . . . .
H54A H 0.095442 0.909274 0.563154 0.061 Uiso 1 1 calc R U . . .
H54B H 0.015546 0.968627 0.588253 0.061 Uiso 1 1 calc R U . . .
C55 C 0.0963(4) 0.9083(7) 0.6748(4) 0.0541(19) Uani 1 1 d . . . . .
H55A H 0.146874 0.958125 0.676209 0.065 Uiso 1 1 calc R U . . .
H55B H 0.062922 0.961664 0.704984 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O51 2.294(5) . ?
Na1 O41 2.354(5) . ?
Na1 F1 2.475(4) . ?
Na1 C1 2.721(5) 4_576 ?
Na1 C11 2.785(6) 4_576 ?
Na1 C12 2.869(6) 4_576 ?
Na1 C2 2.869(6) 4_576 ?
Na1 B1 3.114(7) 4_576 ?
B2 C17 1.617(8) . ?
B2 C2 1.625(8) . ?
B2 C12 1.627(8) . ?
B2 N31 1.671(8) . ?
B1 C1 1.641(8) . ?
B1 C11 1.642(8) . ?
B1 C7 1.651(8) . ?
B1 C21 1.657(8) . ?
F1 C23 1.382(6) . ?
F2 C25 1.377(6) . ?
C2 C3 1.391(7) . ?
C2 C1 1.424(7) . ?
C1 C6 1.401(7) . ?
C6 C5 1.383(8) . ?
C6 H6 0.9500 . ?
C5 C4 1.377(9) . ?
C5 H5 0.9500 . ?
C4 C3 1.387(9) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C13 1.400(7) . ?
C12 C11 1.418(7) . ?
C11 C16 1.400(7) . ?
C16 C15 1.379(9) . ?
C16 H16 0.9500 . ?
C15 C14 1.377(9) . ?
C15 H15 0.9500 . ?
C14 C13 1.386(8) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N31 C36 1.331(7) . ?
N31 C32 1.353(7) . ?
C32 C33 1.370(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C21 C22 1.390(7) . ?
C21 C26 1.407(7) . ?
C22 C23 1.373(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C24 C25 1.368(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(8) . ?
C26 H26 0.9500 . ?
O41 C42 1.391(9) . ?
O41 C45 1.430(9) . ?
C42 C43 1.480(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.489(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.485(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O51 C52 1.423(8) . ?
O51 C55 1.435(8) . ?
C52 C53 1.506(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.540(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.515(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 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
O51 Na1 O41 87.28(19) . . ?
O51 Na1 F1 84.31(18) . . ?
O41 Na1 F1 99.50(17) . . ?
O51 Na1 C1 156.5(2) . 4_576 ?
O41 Na1 C1 99.83(18) . 4_576 ?
F1 Na1 C1 116.12(17) . 4_576 ?
O51 Na1 C11 101.80(19) . 4_576 ?
O41 Na1 C11 136.55(19) . 4_576 ?
F1 Na1 C11 123.49(16) . 4_576 ?
C1 Na1 C11 57.93(16) 4_576 4_576 ?
O51 Na1 C12 103.63(19) . 4_576 ?
O41 Na1 C12 162.99(19) . 4_576 ?
F1 Na1 C12 94.61(16) . 4_576 ?
C1 Na1 C12 65.13(15) 4_576 4_576 ?
C11 Na1 C12 29.00(15) 4_576 4_576 ?
O51 Na1 C2 156.9(2) . 4_576 ?
O41 Na1 C2 115.58(19) . 4_576 ?
F1 Na1 C2 88.29(16) . 4_576 ?
C1 Na1 C2 29.37(15) 4_576 4_576 ?
C11 Na1 C2 64.58(15) 4_576 4_576 ?
C12 Na1 C2 55.12(15) 4_576 4_576 ?
O51 Na1 B1 124.8(2) . 4_576 ?
O41 Na1 B1 110.39(18) . 4_576 ?
F1 Na1 B1 137.95(17) . 4_576 ?
C1 Na1 B1 31.76(16) 4_576 4_576 ?
C11 Na1 B1 31.71(16) 4_576 4_576 ?
C12 Na1 B1 52.66(16) 4_576 4_576 ?
C2 Na1 B1 52.58(16) 4_576 4_576 ?
C17 B2 C2 114.0(5) . . ?
C17 B2 C12 115.0(5) . . ?
C2 B2 C12 109.4(4) . . ?
C17 B2 N31 102.4(4) . . ?
C2 B2 N31 108.8(4) . . ?
C12 B2 N31 106.6(4) . . ?
C1 B1 C11 108.7(4) . . ?
C1 B1 C7 112.4(5) . . ?
C11 B1 C7 111.3(4) . . ?
C1 B1 C21 108.4(4) . . ?
C11 B1 C21 110.5(4) . . ?
C7 B1 C21 105.6(4) . . ?
C1 B1 Na1 60.8(3) . 4_575 ?
C11 B1 Na1 63.0(3) . 4_575 ?
C7 B1 Na1 93.5(3) . 4_575 ?
C21 B1 Na1 160.8(4) . 4_575 ?
C23 F1 Na1 159.9(4) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 B2 121.6(5) . . ?
C1 C2 B2 120.1(4) . . ?
C3 C2 Na1 106.5(3) . 4_575 ?
C1 C2 Na1 69.5(3) . 4_575 ?
B2 C2 Na1 91.8(3) . 4_575 ?
C6 C1 C2 117.6(5) . . ?
C6 C1 B1 122.2(5) . . ?
C2 C1 B1 120.2(4) . . ?
C6 C1 Na1 101.2(3) . 4_575 ?
C2 C1 Na1 81.1(3) . 4_575 ?
B1 C1 Na1 87.4(3) . 4_575 ?
C5 C6 C1 122.8(6) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C3 C2 122.8(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C12 C11 118.5(5) . . ?
C13 C12 B2 121.9(5) . . ?
C11 C12 B2 119.6(4) . . ?
C13 C12 Na1 105.6(4) . 4_575 ?
C11 C12 Na1 72.2(3) . 4_575 ?
B2 C12 Na1 91.7(3) . 4_575 ?
C16 C11 C12 117.0(5) . . ?
C16 C11 B1 122.2(5) . . ?
C12 C11 B1 120.7(4) . . ?
C16 C11 Na1 104.4(3) . 4_575 ?
C12 C11 Na1 78.8(3) . 4_575 ?
B1 C11 Na1 85.2(3) . 4_575 ?
C15 C16 C11 123.3(6) . . ?
C15 C16 H16 118.3 . . ?
C11 C16 H16 118.3 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C14 C13 118.5(6) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C13 C12 122.9(6) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C36 N31 C32 118.2(5) . . ?
C36 N31 B2 122.6(4) . . ?
C32 N31 B2 119.0(4) . . ?
N31 C32 C33 122.0(5) . . ?
N31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 119.5(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 118.4(5) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N31 C36 C35 122.4(5) . . ?
N31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C22 C21 C26 116.2(5) . . ?
C22 C21 B1 123.5(5) . . ?
C26 C21 B1 120.2(5) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 123.9(5) . . ?
C22 C23 F1 119.0(5) . . ?
C24 C23 F1 117.2(5) . . ?
C25 C24 C23 114.9(5) . . ?
C25 C24 H24 122.5 . . ?
C23 C24 H24 122.5 . . ?
C24 C25 C26 123.7(5) . . ?
C24 C25 F2 117.8(5) . . ?
C26 C25 F2 118.4(5) . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C42 O41 C45 104.8(6) . . ?
C42 O41 Na1 119.0(4) . . ?
C45 O41 Na1 135.1(5) . . ?
O41 C42 C43 107.8(7) . . ?
O41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O41 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 C44 102.5(7) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C45 C44 C43 104.8(6) . . ?
C45 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
O41 C45 C44 108.5(7) . . ?
O41 C45 H45A 110.0 . . ?
C44 C45 H45A 110.0 . . ?
O41 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C52 O51 C55 104.1(5) . . ?
C52 O51 Na1 124.8(4) . . ?
C55 O51 Na1 129.9(4) . . ?
O51 C52 C53 104.9(6) . . ?
O51 C52 H52A 110.8 . . ?
C53 C52 H52A 110.8 . . ?
O51 C52 H52B 110.8 . . ?
C53 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 103.3(6) . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
C54 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C55 C54 C53 103.8(6) . . ?
C55 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
O51 C55 C54 105.7(6) . . ?
O51 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
O51 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 B2 C2 C3 -12.7(7) . . . . ?
C12 B2 C2 C3 -143.0(5) . . . . ?
N31 B2 C2 C3 100.8(5) . . . . ?
C17 B2 C2 C1 165.2(5) . . . . ?
C12 B2 C2 C1 35.0(6) . . . . ?
N31 B2 C2 C1 -81.2(6) . . . . ?
C17 B2 C2 Na1 98.0(4) . . . 4_575 ?
C12 B2 C2 Na1 -32.3(4) . . . 4_575 ?
N31 B2 C2 Na1 -148.5(3) . . . 4_575 ?
C3 C2 C1 C6 0.2(7) . . . . ?
B2 C2 C1 C6 -177.9(5) . . . . ?
Na1 C2 C1 C6 -98.1(4) 4_575 . . . ?
C3 C2 C1 B1 -180.0(5) . . . . ?
B2 C2 C1 B1 2.0(7) . . . . ?
Na1 C2 C1 B1 81.7(4) 4_575 . . . ?
C3 C2 C1 Na1 98.3(5) . . . 4_575 ?
B2 C2 C1 Na1 -79.8(4) . . . 4_575 ?
C11 B1 C1 C6 144.2(5) . . . . ?
C7 B1 C1 C6 20.6(7) . . . . ?
C21 B1 C1 C6 -95.7(6) . . . . ?
Na1 B1 C1 C6 101.7(5) 4_575 . . . ?
C11 B1 C1 C2 -35.6(6) . . . . ?
C7 B1 C1 C2 -159.3(5) . . . . ?
C21 B1 C1 C2 84.5(6) . . . . ?
Na1 B1 C1 C2 -78.2(4) 4_575 . . . ?
C11 B1 C1 Na1 42.5(4) . . . 4_575 ?
C7 B1 C1 Na1 -81.1(4) . . . 4_575 ?
C21 B1 C1 Na1 162.6(4) . . . 4_575 ?
C2 C1 C6 C5 0.6(8) . . . . ?
B1 C1 C6 C5 -179.3(5) . . . . ?
Na1 C1 C6 C5 -85.2(6) 4_575 . . . ?
C1 C6 C5 C4 -1.4(9) . . . . ?
C6 C5 C4 C3 1.4(9) . . . . ?
C5 C4 C3 C2 -0.7(9) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
B2 C2 C3 C4 177.9(5) . . . . ?
Na1 C2 C3 C4 75.1(6) 4_575 . . . ?
C17 B2 C12 C13 12.2(8) . . . . ?
C2 B2 C12 C13 142.0(5) . . . . ?
N31 B2 C12 C13 -100.5(6) . . . . ?
C17 B2 C12 C11 -167.9(5) . . . . ?
C2 B2 C12 C11 -38.1(6) . . . . ?
N31 B2 C12 C11 79.3(6) . . . . ?
C17 B2 C12 Na1 -97.4(5) . . . 4_575 ?
C2 B2 C12 Na1 32.3(4) . . . 4_575 ?
N31 B2 C12 Na1 149.8(3) . . . 4_575 ?
C13 C12 C11 C16 2.1(7) . . . . ?
B2 C12 C11 C16 -177.8(5) . . . . ?
Na1 C12 C11 C16 100.6(5) 4_575 . . . ?
C13 C12 C11 B1 -176.0(5) . . . . ?
B2 C12 C11 B1 4.1(7) . . . . ?
Na1 C12 C11 B1 -77.5(4) 4_575 . . . ?
C13 C12 C11 Na1 -98.5(5) . . . 4_575 ?
B2 C12 C11 Na1 81.6(4) . . . 4_575 ?
C1 B1 C11 C16 -145.5(5) . . . . ?
C7 B1 C11 C16 -21.2(7) . . . . ?
C21 B1 C11 C16 95.7(6) . . . . ?
Na1 B1 C11 C16 -104.0(5) 4_575 . . . ?
C1 B1 C11 C12 32.5(6) . . . . ?
C7 B1 C11 C12 156.8(5) . . . . ?
C21 B1 C11 C12 -86.3(6) . . . . ?
Na1 B1 C11 C12 73.9(4) 4_575 . . . ?
C1 B1 C11 Na1 -41.5(4) . . . 4_575 ?
C7 B1 C11 Na1 82.9(4) . . . 4_575 ?
C21 B1 C11 Na1 -160.2(4) . . . 4_575 ?
C12 C11 C16 C15 -0.3(9) . . . . ?
B1 C11 C16 C15 177.7(6) . . . . ?
Na1 C11 C16 C15 84.3(6) 4_575 . . . ?
C11 C16 C15 C14 -1.7(10) . . . . ?
C16 C15 C14 C13 1.8(10) . . . . ?
C15 C14 C13 C12 0.1(10) . . . . ?
C11 C12 C13 C14 -2.0(9) . . . . ?
B2 C12 C13 C14 177.9(5) . . . . ?
Na1 C12 C13 C14 -80.0(6) 4_575 . . . ?
C17 B2 N31 C36 100.2(6) . . . . ?
C2 B2 N31 C36 -20.8(7) . . . . ?
C12 B2 N31 C36 -138.7(5) . . . . ?
C17 B2 N31 C32 -75.1(6) . . . . ?
C2 B2 N31 C32 164.0(5) . . . . ?
C12 B2 N31 C32 46.0(6) . . . . ?
C36 N31 C32 C33 0.8(8) . . . . ?
B2 N31 C32 C33 176.2(5) . . . . ?
N31 C32 C33 C34 0.2(9) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C32 N31 C36 C35 -1.2(8) . . . . ?
B2 N31 C36 C35 -176.5(5) . . . . ?
C34 C35 C36 N31 0.7(9) . . . . ?
C1 B1 C21 C22 -135.4(5) . . . . ?
C11 B1 C21 C22 -16.5(7) . . . . ?
C7 B1 C21 C22 103.9(6) . . . . ?
Na1 B1 C21 C22 -83.0(12) 4_575 . . . ?
C1 B1 C21 C26 47.9(6) . . . . ?
C11 B1 C21 C26 166.8(4) . . . . ?
C7 B1 C21 C26 -72.7(6) . . . . ?
Na1 B1 C21 C26 100.4(11) 4_575 . . . ?
C26 C21 C22 C23 -1.5(7) . . . . ?
B1 C21 C22 C23 -178.3(5) . . . . ?
C21 C22 C23 C24 1.0(9) . . . . ?
C21 C22 C23 F1 -177.3(5) . . . . ?
Na1 F1 C23 C22 -57.9(12) . . . . ?
Na1 F1 C23 C24 123.7(9) . . . . ?
C22 C23 C24 C25 0.2(9) . . . . ?
F1 C23 C24 C25 178.5(5) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C23 C24 C25 F2 -179.5(5) . . . . ?
C24 C25 C26 C21 0.1(9) . . . . ?
F2 C25 C26 C21 178.9(5) . . . . ?
C22 C21 C26 C25 1.0(8) . . . . ?
B1 C21 C26 C25 177.9(5) . . . . ?
C45 O41 C42 C43 34.0(10) . . . . ?
Na1 O41 C42 C43 -156.0(6) . . . . ?
O41 C42 C43 C44 -32.8(10) . . . . ?
C42 C43 C44 C45 18.1(10) . . . . ?
C42 O41 C45 C44 -21.6(10) . . . . ?
Na1 O41 C45 C44 170.9(5) . . . . ?
C43 C44 C45 O41 1.3(11) . . . . ?
C55 O51 C52 C53 43.4(8) . . . . ?
Na1 O51 C52 C53 -125.2(6) . . . . ?
O51 C52 C53 C54 -30.2(8) . . . . ?
C52 C53 C54 C55 6.5(8) . . . . ?
C52 O51 C55 C54 -39.0(8) . . . . ?
Na1 O51 C55 C54 128.8(5) . . . . ?
C53 C54 C55 O51 19.1(8) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.069

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

data_wa3144
_database_code_depnum_ccdc_archive 'CCDC 2119828'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-29 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         'C20 H14 B2 F5, C16 H32 Li O8'
_chemical_formula_sum            'C36 H46 B2 F5 Li O8'
_chemical_formula_weight         730.29

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   14.9807(7)
_cell_length_b                   11.3004(3)
_cell_length_c                   21.6896(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.043(3)
_cell_angle_gamma                90
_cell_volume                     3591.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    52241
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35548
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.285
_diffrn_reflns_theta_max         25.744
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6742
_reflns_number_gt                5523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+4.3830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6742
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1749(2) 0.7400(3) 0.55729(13) 0.0311(6) Uani 1 1 d . . . . .
B2 B 0.3603(2) 0.7319(3) 0.51791(15) 0.0401(7) Uani 1 1 d . . . . .
F1 F 0.36216(11) 0.72306(17) 0.64013(8) 0.0480(4) Uani 1 1 d . . . . .
F2 F 0.40883(14) 0.72835(17) 0.76391(9) 0.0576(5) Uani 1 1 d . . . . .
F3 F 0.28096(19) 0.7444(2) 0.83548(9) 0.0798(7) Uani 1 1 d . . . . .
F4 F 0.10089(18) 0.7543(3) 0.77730(11) 0.0889(8) Uani 1 1 d . . . . .
F5 F 0.05005(13) 0.7513(2) 0.65392(9) 0.0627(6) Uani 1 1 d . . . . .
C1 C 0.21539(18) 0.6198(2) 0.53039(11) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.30103(19) 0.6179(2) 0.51262(12) 0.0353(6) Uani 1 1 d . . . . .
C3 C 0.3297(2) 0.5126(3) 0.48739(13) 0.0458(8) Uani 1 1 d . . . . .
H3 H 0.387676 0.510932 0.476100 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2762(3) 0.4126(3) 0.47871(15) 0.0559(9) Uani 1 1 d . . . . .
H4 H 0.296475 0.343389 0.460828 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1932(3) 0.4139(3) 0.49620(15) 0.0537(9) Uani 1 1 d . . . . .
H5 H 0.155687 0.345358 0.490495 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1645(2) 0.5149(2) 0.52205(13) 0.0426(7) Uani 1 1 d . . . . .
H6 H 0.107577 0.513157 0.534791 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0647(2) 0.7462(3) 0.53058(15) 0.0468(7) Uani 1 1 d . . . . .
H7A H 0.051745 0.748691 0.484409 0.070 Uiso 1 1 calc R U . . .
H7B H 0.040308 0.817625 0.546748 0.070 Uiso 1 1 calc R U . . .
H7C H 0.035866 0.676155 0.544576 0.070 Uiso 1 1 calc R U . . .
C11 C 0.22341(19) 0.8572(2) 0.53325(11) 0.0320(6) Uani 1 1 d . . . . .
C12 C 0.30955(19) 0.8520(2) 0.51602(12) 0.0342(6) Uani 1 1 d . . . . .
C13 C 0.3472(2) 0.9556(3) 0.49560(13) 0.0441(7) Uani 1 1 d . . . . .
H13 H 0.405348 0.951616 0.484674 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3023(3) 1.0619(3) 0.49110(15) 0.0549(9) Uani 1 1 d . . . . .
H14 H 0.328736 1.130365 0.476819 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2186(3) 1.0684(3) 0.50749(16) 0.0557(9) Uani 1 1 d . . . . .
H15 H 0.186552 1.141405 0.504378 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1810(2) 0.9678(3) 0.52859(13) 0.0443(7) Uani 1 1 d . . . . .
H16 H 0.123650 0.974500 0.540453 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4677(2) 0.7263(3) 0.52267(19) 0.0606(9) Uani 1 1 d . . . . .
H17A H 0.482139 0.660930 0.496701 0.091 Uiso 0.54(4) 1 calc R U P . .
H17B H 0.498556 0.713559 0.566663 0.091 Uiso 0.54(4) 1 calc R U P . .
H17C H 0.488666 0.801001 0.507585 0.091 Uiso 0.54(4) 1 calc R U P . .
H17D H 0.497434 0.789396 0.550598 0.091 Uiso 0.46(4) 1 calc R U P . .
H17E H 0.481018 0.736768 0.480636 0.091 Uiso 0.46(4) 1 calc R U P . .
H17F H 0.490908 0.649326 0.539715 0.091 Uiso 0.46(4) 1 calc R U P . .
C21 C 0.20294(19) 0.7380(2) 0.63653(12) 0.0325(6) Uani 1 1 d . . . . .
C22 C 0.2925(2) 0.7319(2) 0.67064(13) 0.0364(6) Uani 1 1 d . . . . .
C23 C 0.3191(2) 0.7344(2) 0.73569(13) 0.0404(7) Uani 1 1 d . . . . .
C24 C 0.2555(3) 0.7421(3) 0.77185(14) 0.0501(8) Uani 1 1 d . . . . .
C25 C 0.1656(3) 0.7469(3) 0.74230(15) 0.0528(8) Uani 1 1 d . . . . .
C26 C 0.1414(2) 0.7447(3) 0.67700(14) 0.0419(7) Uani 1 1 d . . . . .
Li1 Li 1.000000 0.2469(6) 0.750000 0.0363(14) Uani 1 2 d S T P . .
O31 O 0.95987(17) 0.3970(2) 0.81035(10) 0.0600(7) Uani 1 1 d . . . . .
O32 O 0.90247(16) 0.1662(3) 0.80907(9) 0.0619(7) Uani 1 1 d . . . . .
O33 O 1.07751(16) 0.0925(2) 0.81579(10) 0.0534(6) Uani 1 1 d . . . . .
O34 O 1.13643(15) 0.3230(2) 0.81712(9) 0.0484(5) Uani 1 1 d . . . . .
C31 C 0.8793(3) 0.3616(5) 0.83132(18) 0.0901(18) Uani 1 1 d . . . . .
H31A H 0.826383 0.364356 0.795318 0.108 Uiso 1 1 calc R U . . .
H31B H 0.867605 0.418119 0.863623 0.108 Uiso 1 1 calc R U . . .
C32 C 0.8879(2) 0.2411(5) 0.85816(16) 0.0783(15) Uani 1 1 d . . . . .
H32A H 0.939998 0.236625 0.894643 0.094 Uiso 1 1 calc R U . . .
H32B H 0.831535 0.218256 0.872227 0.094 Uiso 1 1 calc R U . . .
C33 C 0.9305(3) 0.0491(4) 0.82902(17) 0.0800(14) Uani 1 1 d . . . . .
H33A H 0.919365 -0.004399 0.792049 0.096 Uiso 1 1 calc R U . . .
H33B H 0.893628 0.020540 0.858916 0.096 Uiso 1 1 calc R U . . .
C34 C 1.0297(3) 0.0450(4) 0.86021(16) 0.0677(11) Uani 1 1 d . . . . .
H34A H 1.041416 0.092776 0.899317 0.081 Uiso 1 1 calc R U . . .
H34B H 1.049194 -0.037524 0.870995 0.081 Uiso 1 1 calc R U . . .
C35 C 1.1692(2) 0.1249(3) 0.84257(14) 0.0518(8) Uani 1 1 d . . . . .
H35A H 1.206477 0.119343 0.809957 0.062 Uiso 1 1 calc R U . . .
H35B H 1.194833 0.069063 0.876880 0.062 Uiso 1 1 calc R U . . .
C36 C 1.1745(2) 0.2470(3) 0.86801(13) 0.0441(7) Uani 1 1 d . . . . .
H36A H 1.139602 0.253122 0.901958 0.053 Uiso 1 1 calc R U . . .
H36B H 1.238725 0.268892 0.885538 0.053 Uiso 1 1 calc R U . . .
C37 C 1.1181(3) 0.4392(3) 0.83614(16) 0.0630(10) Uani 1 1 d . . . . .
H37A H 1.114320 0.493847 0.800029 0.076 Uiso 1 1 calc R U . . .
H37B H 1.168993 0.465637 0.870113 0.076 Uiso 1 1 calc R U . . .
C38 C 1.0304(3) 0.4447(3) 0.85935(16) 0.0642(11) Uani 1 1 d . . . . .
H38A H 1.035577 0.397689 0.898458 0.077 Uiso 1 1 calc R U . . .
H38B H 1.016096 0.527579 0.868471 0.077 Uiso 1 1 calc R U . . .
Li2 Li 0.500000 0.2273(6) 0.750000 0.0344(13) Uani 1 2 d S T P . .
O41 O 0.37448(15) 0.34686(18) 0.70610(10) 0.0491(5) Uani 1 1 d . . . . .
O42 O 0.46137(16) 0.3471(2) 0.83222(11) 0.0535(6) Uani 1 1 d . . . . .
C41 C 0.3608(2) 0.4415(3) 0.74494(19) 0.0562(9) Uani 1 1 d . . . . .
H41A H 0.298966 0.475110 0.730502 0.067 Uiso 1 1 calc R U . . .
H41B H 0.406205 0.504718 0.743653 0.067 Uiso 1 1 calc R U . . .
C42 C 0.3715(2) 0.3946(3) 0.80980(19) 0.0593(9) Uani 1 1 d . . . . .
H42A H 0.360321 0.458861 0.838284 0.071 Uiso 1 1 calc R U . . .
H42B H 0.325657 0.331807 0.810403 0.071 Uiso 1 1 calc R U . . .
C43 C 0.5271(3) 0.4328(3) 0.85846(18) 0.0636(10) Uani 1 1 d . . . . .
H43A H 0.522822 0.450352 0.902472 0.076 Uiso 1 1 calc R U . . .
H43B H 0.516723 0.507087 0.833781 0.076 Uiso 1 1 calc R U . . .
C44 C 0.6190(2) 0.3831(3) 0.85663(17) 0.0622(10) Uani 1 1 d . . . . .
H44A H 0.666188 0.443543 0.872011 0.075 Uiso 1 1 calc R U . . .
H44B H 0.631086 0.314093 0.885289 0.075 Uiso 1 1 calc R U . . .
O51 O 0.44260(13) 0.11000(17) 0.66653(9) 0.0409(5) Uani 1 1 d . . . . .
O52 O 0.62491(14) 0.10927(17) 0.72434(9) 0.0409(5) Uani 1 1 d . . . . .
C51 C 0.5108(2) 0.0710(3) 0.63418(14) 0.0474(7) Uani 1 1 d . . . . .
H51A H 0.530846 0.138499 0.611296 0.057 Uiso 1 1 calc R U . . .
H51B H 0.484684 0.010016 0.602816 0.057 Uiso 1 1 calc R U . . .
C52 C 0.5916(2) 0.0205(3) 0.67942(15) 0.0462(7) Uani 1 1 d . . . . .
H52A H 0.573175 -0.050307 0.700614 0.055 Uiso 1 1 calc R U . . .
H52B H 0.639585 -0.003017 0.656616 0.055 Uiso 1 1 calc R U . . .
C53 C 0.67677(19) 0.0651(3) 0.78184(15) 0.0438(7) Uani 1 1 d . . . . .
H53A H 0.715715 0.129389 0.803881 0.053 Uiso 1 1 calc R U . . .
H53B H 0.717411 0.001361 0.772643 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6182(2) 0.0175(3) 0.82453(15) 0.0458(7) Uani 1 1 d . . . . .
H54A H 0.583341 -0.052309 0.805107 0.055 Uiso 1 1 calc R U . . .
H54B H 0.656522 -0.006607 0.865476 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C7 1.634(4) . ?
B1 C1 1.643(4) . ?
B1 C11 1.646(4) . ?
B1 C21 1.682(4) . ?
B2 C12 1.552(4) . ?
B2 C2 1.556(5) . ?
B2 C17 1.592(5) . ?
F1 C22 1.351(3) . ?
F2 C23 1.357(4) . ?
F3 C24 1.353(4) . ?
F4 C25 1.353(4) . ?
F5 C26 1.358(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.413(4) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.396(4) . ?
C11 C12 1.418(4) . ?
C12 C13 1.411(4) . ?
C13 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C21 C22 1.392(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.358(5) . ?
C24 C25 1.366(5) . ?
C25 C26 1.387(4) . ?
Li1 O31 2.298(6) . ?
Li1 O31 2.298(6) 4_757 ?
Li1 O32 2.321(3) . ?
Li1 O32 2.321(3) 4_757 ?
Li1 O33 2.395(5) 4_757 ?
Li1 O33 2.395(5) . ?
Li1 O34 2.407(3) 4_757 ?
Li1 O34 2.407(3) . ?
O31 C31 1.433(5) . ?
O31 C38 1.438(4) . ?
O32 C32 1.413(5) . ?
O32 C33 1.428(5) . ?
O33 C34 1.420(4) . ?
O33 C35 1.424(4) . ?
O34 C37 1.420(4) . ?
O34 C36 1.421(3) . ?
C31 C32 1.476(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.499(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.481(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.503(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Li2 O51 2.264(4) 4_657 ?
Li2 O51 2.264(4) . ?
Li2 O41 2.350(4) . ?
Li2 O41 2.350(4) 4_657 ?
Li2 O42 2.404(4) . ?
Li2 O42 2.404(4) 4_657 ?
Li2 O52 2.455(4) . ?
Li2 O52 2.455(4) 4_657 ?
O41 C41 1.403(4) . ?
O41 C44 1.444(4) 4_657 ?
O42 C43 1.413(4) . ?
O42 C42 1.436(4) . ?
C41 C42 1.480(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.495(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O51 C51 1.424(4) . ?
O51 C54 1.426(4) 4_657 ?
O52 C52 1.415(3) . ?
O52 C53 1.415(4) . ?
C51 C52 1.503(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.502(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 B1 C1 109.3(2) . . ?
C7 B1 C11 109.5(2) . . ?
C1 B1 C11 109.4(2) . . ?
C7 B1 C21 112.4(2) . . ?
C1 B1 C21 108.7(2) . . ?
C11 B1 C21 107.6(2) . . ?
C12 B2 C2 116.9(3) . . ?
C12 B2 C17 121.3(3) . . ?
C2 B2 C17 121.7(3) . . ?
C6 C1 C2 116.8(3) . . ?
C6 C1 B1 121.0(3) . . ?
C2 C1 B1 122.2(2) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 B2 120.7(3) . . ?
C1 C2 B2 120.2(2) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 123.0(3) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 116.3(3) . . ?
C16 C11 B1 121.2(3) . . ?
C12 C11 B1 122.4(2) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 B2 120.5(3) . . ?
C11 C12 B2 119.8(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 123.2(3) . . ?
C15 C16 H16 118.4 . . ?
C11 C16 H16 118.4 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B2 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
B2 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
B2 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C22 C21 C26 110.9(2) . . ?
C22 C21 B1 123.4(2) . . ?
C26 C21 B1 125.7(2) . . ?
F1 C22 C23 114.4(3) . . ?
F1 C22 C21 120.0(2) . . ?
C23 C22 C21 125.6(3) . . ?
F2 C23 C24 119.4(3) . . ?
F2 C23 C22 120.4(3) . . ?
C24 C23 C22 120.2(3) . . ?
F3 C24 C23 120.5(3) . . ?
F3 C24 C25 121.2(3) . . ?
C23 C24 C25 118.3(3) . . ?
F4 C25 C24 119.4(3) . . ?
F4 C25 C26 120.6(3) . . ?
C24 C25 C26 120.0(3) . . ?
F5 C26 C25 113.8(3) . . ?
F5 C26 C21 121.1(3) . . ?
C25 C26 C21 125.1(3) . . ?
O31 Li1 O31 84.9(3) . 4_757 ?
O31 Li1 O32 72.90(11) . . ?
O31 Li1 O32 150.9(2) 4_757 . ?
O31 Li1 O32 150.9(2) . 4_757 ?
O31 Li1 O32 72.90(11) 4_757 4_757 ?
O32 Li1 O32 133.7(3) . 4_757 ?
O31 Li1 O33 136.48(9) . 4_757 ?
O31 Li1 O33 110.51(8) 4_757 4_757 ?
O32 Li1 O33 76.10(17) . 4_757 ?
O32 Li1 O33 70.59(16) 4_757 4_757 ?
O31 Li1 O33 110.50(8) . . ?
O31 Li1 O33 136.48(9) 4_757 . ?
O32 Li1 O33 70.59(16) . . ?
O32 Li1 O33 76.10(17) 4_757 . ?
O33 Li1 O33 86.5(2) 4_757 . ?
O31 Li1 O34 77.93(16) . 4_757 ?
O31 Li1 O34 71.45(15) 4_757 4_757 ?
O32 Li1 O34 85.49(8) . 4_757 ?
O32 Li1 O34 111.06(7) 4_757 4_757 ?
O33 Li1 O34 69.82(8) 4_757 4_757 ?
O33 Li1 O34 149.9(2) . 4_757 ?
O31 Li1 O34 71.45(15) . . ?
O31 Li1 O34 77.92(16) 4_757 . ?
O32 Li1 O34 111.06(7) . . ?
O32 Li1 O34 85.49(8) 4_757 . ?
O33 Li1 O34 149.9(2) 4_757 . ?
O33 Li1 O34 69.82(9) . . ?
O34 Li1 O34 138.1(3) 4_757 . ?
C31 O31 C38 114.1(3) . . ?
C31 O31 Li1 108.2(3) . . ?
C38 O31 Li1 117.3(2) . . ?
C32 O32 C33 114.1(3) . . ?
C32 O32 Li1 113.2(3) . . ?
C33 O32 Li1 110.6(3) . . ?
C34 O33 C35 113.6(2) . . ?
C34 O33 Li1 115.4(2) . . ?
C35 O33 Li1 111.2(2) . . ?
C37 O34 C36 113.8(2) . . ?
C37 O34 Li1 108.3(2) . . ?
C36 O34 Li1 114.0(2) . . ?
O31 C31 C32 111.8(3) . . ?
O31 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
O31 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O32 C32 C31 105.7(3) . . ?
O32 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O32 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
O32 C33 C34 111.5(3) . . ?
O32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
O32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O33 C34 C33 105.9(3) . . ?
O33 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O33 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O33 C35 C36 111.3(3) . . ?
O33 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O33 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O34 C36 C35 107.0(2) . . ?
O34 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O34 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O34 C37 C38 111.8(3) . . ?
O34 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O34 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
O31 C38 C37 107.2(3) . . ?
O31 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O31 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
O51 Li2 O51 108.3(3) 4_657 . ?
O51 Li2 O41 143.05(8) 4_657 . ?
O51 Li2 O41 82.78(7) . . ?
O51 Li2 O41 82.78(7) 4_657 4_657 ?
O51 Li2 O41 143.05(8) . 4_657 ?
O41 Li2 O41 109.8(3) . 4_657 ?
O51 Li2 O42 81.18(7) 4_657 . ?
O51 Li2 O42 144.39(7) . . ?
O41 Li2 O42 71.37(15) . . ?
O41 Li2 O42 70.84(15) 4_657 . ?
O51 Li2 O42 144.39(7) 4_657 4_657 ?
O51 Li2 O42 81.18(7) . 4_657 ?
O41 Li2 O42 70.84(15) . 4_657 ?
O41 Li2 O42 71.37(15) 4_657 4_657 ?
O42 Li2 O42 111.4(3) . 4_657 ?
O51 Li2 O52 71.50(14) 4_657 . ?
O51 Li2 O52 71.39(14) . . ?
O41 Li2 O52 143.52(7) . . ?
O41 Li2 O52 79.68(7) 4_657 . ?
O42 Li2 O52 141.92(7) . . ?
O42 Li2 O52 79.92(7) 4_657 . ?
O51 Li2 O52 71.39(14) 4_657 4_657 ?
O51 Li2 O52 71.50(14) . 4_657 ?
O41 Li2 O52 79.68(7) . 4_657 ?
O41 Li2 O52 143.52(7) 4_657 4_657 ?
O42 Li2 O52 79.92(7) . 4_657 ?
O42 Li2 O52 141.92(7) 4_657 4_657 ?
O52 Li2 O52 114.2(3) . 4_657 ?
C41 O41 C44 113.4(3) . 4_657 ?
C41 O41 Li2 113.6(2) . . ?
C44 O41 Li2 109.8(2) 4_657 . ?
C43 O42 C42 113.9(3) . . ?
C43 O42 Li2 115.4(2) . . ?
C42 O42 Li2 108.23(19) . . ?
O41 C41 C42 107.3(3) . . ?
O41 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O41 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
O42 C42 C41 111.3(3) . . ?
O42 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
O42 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
O42 C43 C44 107.4(3) . . ?
O42 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
O42 C43 H43B 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O41 C44 C43 112.1(3) 4_657 . ?
O41 C44 H44A 109.2 4_657 . ?
C43 C44 H44A 109.2 . . ?
O41 C44 H44B 109.2 4_657 . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C51 O51 C54 112.6(2) . 4_657 ?
C51 O51 Li2 112.53(17) . . ?
C54 O51 Li2 117.86(18) 4_657 . ?
C52 O52 C53 114.0(2) . . ?
C52 O52 Li2 111.44(19) . . ?
C53 O52 Li2 107.22(17) . . ?
O51 C51 C52 111.0(2) . . ?
O51 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O51 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O52 C52 C51 107.5(2) . . ?
O52 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
O52 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O52 C53 C54 112.7(2) . . ?
O52 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
O52 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
O51 C54 C53 107.0(2) 4_657 . ?
O51 C54 H54A 110.3 4_657 . ?
C53 C54 H54A 110.3 . . ?
O51 C54 H54B 110.3 4_657 . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 B1 C1 C6 -35.2(3) . . . . ?
C11 B1 C1 C6 -155.0(2) . . . . ?
C21 B1 C1 C6 87.8(3) . . . . ?
C7 B1 C1 C2 142.7(2) . . . . ?
C11 B1 C1 C2 22.8(3) . . . . ?
C21 B1 C1 C2 -94.3(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
B1 C1 C2 C3 -177.4(2) . . . . ?
C6 C1 C2 B2 177.7(2) . . . . ?
B1 C1 C2 B2 -0.3(4) . . . . ?
C12 B2 C2 C3 152.7(3) . . . . ?
C17 B2 C2 C3 -25.2(4) . . . . ?
C12 B2 C2 C1 -24.3(4) . . . . ?
C17 B2 C2 C1 157.7(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
B2 C2 C3 C4 -176.1(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
B1 C1 C6 C5 176.1(3) . . . . ?
C7 B1 C11 C16 36.5(3) . . . . ?
C1 B1 C11 C16 156.2(2) . . . . ?
C21 B1 C11 C16 -85.9(3) . . . . ?
C7 B1 C11 C12 -143.3(2) . . . . ?
C1 B1 C11 C12 -23.6(3) . . . . ?
C21 B1 C11 C12 94.3(3) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
B1 C11 C12 C13 179.8(2) . . . . ?
C16 C11 C12 B2 -178.3(2) . . . . ?
B1 C11 C12 B2 1.5(4) . . . . ?
C2 B2 C12 C13 -154.7(2) . . . . ?
C17 B2 C12 C13 23.3(4) . . . . ?
C2 B2 C12 C11 23.6(4) . . . . ?
C17 B2 C12 C11 -158.5(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
B2 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
B1 C11 C16 C15 -178.8(3) . . . . ?
C7 B1 C21 C22 179.5(2) . . . . ?
C1 B1 C21 C22 58.4(3) . . . . ?
C11 B1 C21 C22 -60.0(3) . . . . ?
C7 B1 C21 C26 -2.0(4) . . . . ?
C1 B1 C21 C26 -123.1(3) . . . . ?
C11 B1 C21 C26 118.6(3) . . . . ?
C26 C21 C22 F1 179.0(2) . . . . ?
B1 C21 C22 F1 -2.3(4) . . . . ?
C26 C21 C22 C23 -1.3(4) . . . . ?
B1 C21 C22 C23 177.5(3) . . . . ?
F1 C22 C23 F2 0.1(4) . . . . ?
C21 C22 C23 F2 -179.7(2) . . . . ?
F1 C22 C23 C24 -179.4(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
F2 C23 C24 F3 0.3(4) . . . . ?
C22 C23 C24 F3 179.8(3) . . . . ?
F2 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
F3 C24 C25 F4 0.2(5) . . . . ?
C23 C24 C25 F4 179.9(3) . . . . ?
F3 C24 C25 C26 179.9(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
F4 C25 C26 F5 0.4(5) . . . . ?
C24 C25 C26 F5 -179.3(3) . . . . ?
F4 C25 C26 C21 179.5(3) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C22 C21 C26 F5 -180.0(2) . . . . ?
B1 C21 C26 F5 1.3(4) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
B1 C21 C26 C25 -177.7(3) . . . . ?
C38 O31 C31 C32 -84.1(4) . . . . ?
Li1 O31 C31 C32 48.5(3) . . . . ?
C33 O32 C32 C31 168.2(3) . . . . ?
Li1 O32 C32 C31 40.4(3) . . . . ?
O31 C31 C32 O32 -60.1(3) . . . . ?
C32 O32 C33 C34 -77.9(4) . . . . ?
Li1 O32 C33 C34 51.1(4) . . . . ?
C35 O33 C34 C33 164.1(3) . . . . ?
Li1 O33 C34 C33 33.9(4) . . . . ?
O32 C33 C34 O33 -56.1(4) . . . . ?
C34 O33 C35 C36 -86.5(3) . . . . ?
Li1 O33 C35 C36 45.7(3) . . . . ?
C37 O34 C36 C35 167.0(3) . . . . ?
Li1 O34 C36 C35 42.1(3) . . . . ?
O33 C35 C36 O34 -58.6(3) . . . . ?
C36 O34 C37 C38 -79.9(3) . . . . ?
Li1 O34 C37 C38 47.9(3) . . . . ?
C31 O31 C38 C37 161.5(3) . . . . ?
Li1 O31 C38 C37 33.5(4) . . . . ?
O34 C37 C38 O31 -54.6(4) . . . . ?
C44 O41 C41 C42 -170.3(3) 4_657 . . . ?
Li2 O41 C41 C42 -44.1(3) . . . . ?
C43 O42 C42 C41 84.5(4) . . . . ?
Li2 O42 C42 C41 -45.3(3) . . . . ?
O41 C41 C42 O42 60.9(3) . . . . ?
C42 O42 C43 C44 -158.8(3) . . . . ?
Li2 O42 C43 C44 -32.6(4) . . . . ?
O42 C43 C44 O41 55.0(4) . . . 4_657 ?
C54 O51 C51 C52 -86.3(3) 4_657 . . . ?
Li2 O51 C51 C52 49.8(3) . . . . ?
C53 O52 C52 C51 157.7(2) . . . . ?
Li2 O52 C52 C51 36.2(3) . . . . ?
O51 C51 C52 O52 -57.4(3) . . . . ?
C52 O52 C53 C54 -79.5(3) . . . . ?
Li2 O52 C53 C54 44.3(3) . . . . ?
O52 C53 C54 O51 -55.5(3) . . . 4_657 ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050

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

data_wa3133
_database_code_depnum_ccdc_archive 'CCDC 2119829'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H32 Li O8, C20 H17 B2 F2'
_chemical_formula_sum            'C36 H49 B2 F2 Li O8'
_chemical_formula_weight         676.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   14.7855(6)
_cell_length_b                   11.3455(3)
_cell_length_c                   21.3068(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.601(3)
_cell_angle_gamma                90
_cell_volume                     3524.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    47433
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      26.07

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47433
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         25.764
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6607
_reflns_number_gt                5587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+1.4223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6607
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
B1 B 0.16739(10) 0.73751(13) 0.55764(7) 0.0252(3) Uani 1 1 d . . . . .
B2 B 0.35802(11) 0.73472(15) 0.52056(7) 0.0284(3) Uani 1 1 d . . . . .
F1 F 0.40502(6) 0.72863(9) 0.75669(4) 0.0468(2) Uani 1 1 d . . . . .
F2 F 0.09727(8) 0.74195(13) 0.78215(5) 0.0702(4) Uani 1 1 d . . . . .
C1 C 0.21007(9) 0.62013(12) 0.52895(6) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.30036(9) 0.61923(12) 0.51434(6) 0.0263(3) Uani 1 1 d . . . . .
C3 C 0.33474(10) 0.51575(13) 0.49013(7) 0.0330(3) Uani 1 1 d . . . . .
H3 H 0.395697 0.515524 0.481422 0.040 Uiso 1 1 calc R U . . .
C4 C 0.28246(12) 0.41482(13) 0.47873(7) 0.0401(4) Uani 1 1 d . . . . .
H4 H 0.306428 0.346691 0.461429 0.048 Uiso 1 1 calc R U . . .
C5 C 0.19446(12) 0.41468(13) 0.49295(7) 0.0393(4) Uani 1 1 d . . . . .
H5 H 0.157630 0.345850 0.485570 0.047 Uiso 1 1 calc R U . . .
C6 C 0.15984(10) 0.51481(12) 0.51798(6) 0.0307(3) Uani 1 1 d . . . . .
H6 H 0.099691 0.512033 0.528107 0.037 Uiso 1 1 calc R U . . .
C7 C 0.05543(10) 0.74125(14) 0.53837(7) 0.0327(3) Uani 1 1 d . . . . .
H7A H 0.031899 0.812373 0.556181 0.049 Uiso 1 1 calc R U . . .
H7B H 0.038319 0.742230 0.491908 0.049 Uiso 1 1 calc R U . . .
H7C H 0.029095 0.671367 0.555476 0.049 Uiso 1 1 calc R U . . .
C11 C 0.21420(9) 0.85525(12) 0.53216(6) 0.0241(3) Uani 1 1 d . . . . .
C12 C 0.30482(9) 0.85316(12) 0.51795(6) 0.0253(3) Uani 1 1 d . . . . .
C13 C 0.34367(10) 0.95753(13) 0.49840(6) 0.0321(3) Uani 1 1 d . . . . .
H13 H 0.404589 0.955504 0.489657 0.039 Uiso 1 1 calc R U . . .
C14 C 0.29602(12) 1.06256(13) 0.49154(7) 0.0405(4) Uani 1 1 d . . . . .
H14 H 0.323417 1.131770 0.478033 0.049 Uiso 1 1 calc R U . . .
C15 C 0.20751(13) 1.06507(13) 0.50475(7) 0.0412(4) Uani 1 1 d . . . . .
H15 H 0.173561 1.136526 0.500093 0.049 Uiso 1 1 calc R U . . .
C16 C 0.16810(11) 0.96375(12) 0.52475(6) 0.0318(3) Uani 1 1 d . . . . .
H16 H 0.107403 0.968012 0.533798 0.038 Uiso 1 1 calc R U . . .
C17 C 0.46618(11) 0.73152(16) 0.52683(9) 0.0466(4) Uani 1 1 d . . . . .
H17A H 0.483000 0.716246 0.484990 0.070 Uiso 0.60(2) 1 calc R U P . .
H17B H 0.490851 0.668797 0.556427 0.070 Uiso 0.60(2) 1 calc R U P . .
H17C H 0.491667 0.807525 0.542948 0.070 Uiso 0.60(2) 1 calc R U P . .
H17D H 0.494012 0.745466 0.571253 0.070 Uiso 0.40(2) 1 calc R U P . .
H17E H 0.486161 0.792915 0.499816 0.070 Uiso 0.40(2) 1 calc R U P . .
H17F H 0.485345 0.654187 0.513295 0.070 Uiso 0.40(2) 1 calc R U P . .
C21 C 0.19760(9) 0.73473(11) 0.63648(6) 0.0251(3) Uani 1 1 d . . . . .
C22 C 0.28972(10) 0.73097(12) 0.66548(7) 0.0288(3) Uani 1 1 d . . . . .
H22 H 0.336288 0.727759 0.639720 0.035 Uiso 1 1 calc R U . . .
C23 C 0.31390(10) 0.73185(12) 0.73056(7) 0.0322(3) Uani 1 1 d . . . . .
C24 C 0.25193(12) 0.73558(14) 0.77185(7) 0.0394(4) Uani 1 1 d . . . . .
H24 H 0.270118 0.736213 0.816765 0.047 Uiso 1 1 calc R U . . .
C25 C 0.16175(12) 0.73830(15) 0.74321(7) 0.0407(4) Uani 1 1 d . . . . .
C26 C 0.13339(10) 0.73803(13) 0.67810(7) 0.0335(3) Uani 1 1 d . . . . .
H26 H 0.069720 0.740086 0.661287 0.040 Uiso 1 1 calc R U . . .
Li1 Li 1.000000 0.2448(3) 0.750000 0.0333(7) Uani 1 2 d S T P . .
O31 O 0.95788(8) 0.39477(10) 0.81038(5) 0.0412(3) Uani 1 1 d . . . . .
O32 O 0.89868(8) 0.16630(11) 0.80893(5) 0.0430(3) Uani 1 1 d . . . . .
O33 O 1.07465(8) 0.08893(10) 0.81703(5) 0.0423(3) Uani 1 1 d . . . . .
O34 O 1.13559(7) 0.31977(10) 0.81832(4) 0.0356(2) Uani 1 1 d . . . . .
C31 C 0.87499(11) 0.3630(2) 0.83155(8) 0.0531(5) Uani 1 1 d . . . . .
H31A H 0.823536 0.366982 0.795343 0.064 Uiso 1 1 calc R U . . .
H31B H 0.862399 0.419768 0.864318 0.064 Uiso 1 1 calc R U . . .
C32 C 0.88096(11) 0.24200(19) 0.85865(7) 0.0509(5) Uani 1 1 d . . . . .
H32A H 0.931171 0.236927 0.895623 0.061 Uiso 1 1 calc R U . . .
H32B H 0.822648 0.220082 0.872652 0.061 Uiso 1 1 calc R U . . .
C33 C 0.92296(13) 0.04854(17) 0.82839(8) 0.0525(5) Uani 1 1 d . . . . .
H33A H 0.913592 -0.003837 0.790698 0.063 Uiso 1 1 calc R U . . .
H33B H 0.882480 0.020921 0.857988 0.063 Uiso 1 1 calc R U . . .
C34 C 1.02132(12) 0.04118(17) 0.86071(8) 0.0499(5) Uani 1 1 d . . . . .
H34A H 1.030629 0.087185 0.900751 0.060 Uiso 1 1 calc R U . . .
H34B H 1.038839 -0.041753 0.870797 0.060 Uiso 1 1 calc R U . . .
C35 C 1.16524(10) 0.12121(15) 0.84544(7) 0.0388(4) Uani 1 1 d . . . . .
H35A H 1.206458 0.115282 0.813423 0.047 Uiso 1 1 calc R U . . .
H35B H 1.187784 0.066054 0.880586 0.047 Uiso 1 1 calc R U . . .
C36 C 1.16737(10) 0.24409(14) 0.87070(7) 0.0353(3) Uani 1 1 d . . . . .
H36A H 1.127244 0.250826 0.903370 0.042 Uiso 1 1 calc R U . . .
H36B H 1.230620 0.265799 0.890358 0.042 Uiso 1 1 calc R U . . .
C37 C 1.11607(12) 0.43696(15) 0.83629(8) 0.0429(4) Uani 1 1 d . . . . .
H37A H 1.115149 0.490111 0.799335 0.051 Uiso 1 1 calc R U . . .
H37B H 1.165269 0.464065 0.870569 0.051 Uiso 1 1 calc R U . . .
C38 C 1.02538(12) 0.44385(15) 0.85909(8) 0.0442(4) Uani 1 1 d . . . . .
H38A H 1.027797 0.398873 0.899149 0.053 Uiso 1 1 calc R U . . .
H38B H 1.010190 0.526883 0.867147 0.053 Uiso 1 1 calc R U . . .
Li2 Li 0.500000 0.2241(3) 0.750000 0.0310(7) Uani 1 2 d S T P . .
O41 O 0.37240(7) 0.34505(9) 0.70916(5) 0.0364(2) Uani 1 1 d . . . . .
O42 O 0.46260(7) 0.34478(10) 0.83479(5) 0.0394(3) Uani 1 1 d . . . . .
C41 C 0.35959(11) 0.43935(14) 0.75051(8) 0.0415(4) Uani 1 1 d . . . . .
H41A H 0.297271 0.472927 0.738688 0.050 Uiso 1 1 calc R U . . .
H41B H 0.405002 0.502483 0.747794 0.050 Uiso 1 1 calc R U . . .
C42 C 0.37205(11) 0.39017(15) 0.81618(8) 0.0425(4) Uani 1 1 d . . . . .
H42A H 0.360584 0.452715 0.846286 0.051 Uiso 1 1 calc R U . . .
H42B H 0.326901 0.326339 0.818004 0.051 Uiso 1 1 calc R U . . .
C43 C 0.52864(11) 0.43167(16) 0.85865(8) 0.0461(4) Uani 1 1 d . . . . .
H43A H 0.524373 0.450771 0.903397 0.055 Uiso 1 1 calc R U . . .
H43B H 0.517920 0.504684 0.833040 0.055 Uiso 1 1 calc R U . . .
C44 C 0.62138(11) 0.38188(16) 0.85442(8) 0.0441(4) Uani 1 1 d . . . . .
H44A H 0.668803 0.442304 0.868315 0.053 Uiso 1 1 calc R U . . .
H44B H 0.633602 0.313618 0.883547 0.053 Uiso 1 1 calc R U . . .
O51 O 0.44169(7) 0.10868(9) 0.66532(5) 0.0316(2) Uani 1 1 d . . . . .
O52 O 0.62354(7) 0.10690(9) 0.72091(5) 0.0316(2) Uani 1 1 d . . . . .
C51 C 0.51162(10) 0.06979(14) 0.63154(7) 0.0347(3) Uani 1 1 d . . . . .
H51A H 0.533482 0.137325 0.608737 0.042 Uiso 1 1 calc R U . . .
H51B H 0.485925 0.010228 0.599517 0.042 Uiso 1 1 calc R U . . .
C52 C 0.59080(10) 0.01725(14) 0.67582(7) 0.0351(3) Uani 1 1 d . . . . .
H52A H 0.570651 -0.052643 0.697648 0.042 Uiso 1 1 calc R U . . .
H52B H 0.639740 -0.007157 0.652005 0.042 Uiso 1 1 calc R U . . .
C53 C 0.67760(9) 0.06347(14) 0.77783(7) 0.0331(3) Uani 1 1 d . . . . .
H53A H 0.716950 0.127804 0.798522 0.040 Uiso 1 1 calc R U . . .
H53B H 0.718176 -0.000106 0.766961 0.040 Uiso 1 1 calc R U . . .
C54 C 0.61959(10) 0.01667(14) 0.82360(7) 0.0343(3) Uani 1 1 d . . . . .
H54A H 0.584625 -0.053233 0.805371 0.041 Uiso 1 1 calc R U . . .
H54B H 0.658679 -0.006684 0.864026 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.635(2) . ?
B1 C11 1.638(2) . ?
B1 C7 1.638(2) . ?
B1 C21 1.6649(19) . ?
B2 C12 1.553(2) . ?
B2 C2 1.557(2) . ?
B2 C17 1.583(2) . ?
F1 C23 1.3697(17) . ?
F2 C25 1.3649(18) . ?
C1 C6 1.4057(19) . ?
C1 C2 1.4205(19) . ?
C2 C3 1.4108(19) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.4032(19) . ?
C11 C12 1.4223(19) . ?
C12 C13 1.4090(19) . ?
C13 C14 1.380(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C21 C22 1.3994(19) . ?
C21 C26 1.4035(19) . ?
C22 C23 1.373(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(2) . ?
C24 C25 1.371(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C26 H26 0.9500 . ?
Li1 O31 2.281(3) 4_757 ?
Li1 O31 2.281(3) . ?
Li1 O32 2.2895(18) . ?
Li1 O32 2.2895(18) 4_757 ?
Li1 O33 2.421(3) 4_757 ?
Li1 O33 2.421(3) . ?
Li1 O34 2.4263(16) 4_757 ?
Li1 O34 2.4263(16) . ?
O31 C31 1.421(2) . ?
O31 C38 1.4274(19) . ?
O32 C32 1.422(2) . ?
O32 C33 1.427(2) . ?
O33 C35 1.4227(19) . ?
O33 C34 1.4233(19) . ?
O34 C36 1.4243(18) . ?
O34 C37 1.426(2) . ?
C31 C32 1.486(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.504(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.493(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.502(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Li2 O51 2.279(2) 4_657 ?
Li2 O51 2.279(2) . ?
Li2 O41 2.377(2) 4_657 ?
Li2 O41 2.377(2) . ?
Li2 O42 2.403(2) 4_657 ?
Li2 O42 2.403(2) . ?
Li2 O52 2.422(2) 4_657 ?
Li2 O52 2.422(2) . ?
O41 C41 1.4186(19) . ?
O41 C44 1.4352(19) 4_657 ?
O42 C43 1.4206(19) . ?
O42 C42 1.4275(19) . ?
C41 C42 1.489(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.500(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O51 C51 1.4248(17) . ?
O51 C54 1.4274(17) 4_657 ?
O52 C53 1.4244(17) . ?
O52 C52 1.4272(17) . ?
C51 C52 1.499(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.499(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C11 109.23(11) . . ?
C1 B1 C7 111.36(11) . . ?
C11 B1 C7 111.16(11) . . ?
C1 B1 C21 107.85(10) . . ?
C11 B1 C21 107.02(10) . . ?
C7 B1 C21 110.08(11) . . ?
C12 B2 C2 117.27(12) . . ?
C12 B2 C17 121.42(13) . . ?
C2 B2 C17 121.27(13) . . ?
C6 C1 C2 116.57(12) . . ?
C6 C1 B1 121.89(12) . . ?
C2 C1 B1 121.54(12) . . ?
C3 C2 C1 119.68(13) . . ?
C3 C2 B2 120.40(13) . . ?
C1 C2 B2 119.78(12) . . ?
C4 C3 C2 121.97(14) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.79(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.22(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 122.75(14) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 116.61(12) . . ?
C16 C11 B1 121.90(12) . . ?
C12 C11 B1 121.47(11) . . ?
C13 C12 C11 119.60(13) . . ?
C13 C12 B2 120.57(13) . . ?
C11 C12 B2 119.75(12) . . ?
C14 C13 C12 122.07(14) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.67(14) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 120.34(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 122.70(14) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B2 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
B2 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
B2 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C22 C21 C26 115.66(13) . . ?
C22 C21 B1 121.58(12) . . ?
C26 C21 B1 122.75(12) . . ?
C23 C22 C21 121.06(13) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
F1 C23 C24 117.18(13) . . ?
F1 C23 C22 118.88(14) . . ?
C24 C23 C22 123.94(14) . . ?
C25 C24 C23 114.78(14) . . ?
C25 C24 H24 122.6 . . ?
C23 C24 H24 122.6 . . ?
F2 C25 C24 117.15(14) . . ?
F2 C25 C26 119.00(15) . . ?
C24 C25 C26 123.84(14) . . ?
C25 C26 C21 120.72(14) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O31 Li1 O31 83.57(14) 4_757 . ?
O31 Li1 O32 149.84(13) 4_757 . ?
O31 Li1 O32 73.49(5) . . ?
O31 Li1 O32 73.49(5) 4_757 4_757 ?
O31 Li1 O32 149.84(13) . 4_757 ?
O32 Li1 O32 134.19(18) . 4_757 ?
O31 Li1 O33 110.65(4) 4_757 4_757 ?
O31 Li1 O33 137.48(4) . 4_757 ?
O32 Li1 O33 76.32(9) . 4_757 ?
O32 Li1 O33 70.59(8) 4_757 4_757 ?
O31 Li1 O33 137.48(4) 4_757 . ?
O31 Li1 O33 110.65(4) . . ?
O32 Li1 O33 70.59(8) . . ?
O32 Li1 O33 76.32(9) 4_757 . ?
O33 Li1 O33 86.12(13) 4_757 . ?
O31 Li1 O34 71.12(8) 4_757 4_757 ?
O31 Li1 O34 78.53(9) . 4_757 ?
O32 Li1 O34 85.10(4) . 4_757 ?
O32 Li1 O34 110.98(3) 4_757 4_757 ?
O33 Li1 O34 69.65(4) 4_757 4_757 ?
O33 Li1 O34 149.28(12) . 4_757 ?
O31 Li1 O34 78.53(9) 4_757 . ?
O31 Li1 O34 71.12(8) . . ?
O32 Li1 O34 110.98(3) . . ?
O32 Li1 O34 85.10(4) 4_757 . ?
O33 Li1 O34 149.28(12) 4_757 . ?
O33 Li1 O34 69.65(4) . . ?
O34 Li1 O34 138.98(17) 4_757 . ?
C31 O31 C38 113.80(12) . . ?
C31 O31 Li1 108.72(11) . . ?
C38 O31 Li1 118.52(9) . . ?
C32 O32 C33 114.70(13) . . ?
C32 O32 Li1 113.10(12) . . ?
C33 O32 Li1 111.58(13) . . ?
C35 O33 C34 113.87(12) . . ?
C35 O33 Li1 111.54(10) . . ?
C34 O33 Li1 114.58(10) . . ?
C36 O34 C37 113.99(11) . . ?
C36 O34 Li1 112.98(11) . . ?
C37 O34 Li1 107.68(12) . . ?
O31 C31 C32 111.03(13) . . ?
O31 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
O31 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O32 C32 C31 105.96(13) . . ?
O32 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O32 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O32 C33 C34 111.23(14) . . ?
O32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
O32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O33 C34 C33 106.16(13) . . ?
O33 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O33 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O33 C35 C36 110.82(12) . . ?
O33 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
O33 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O34 C36 C35 107.22(11) . . ?
O34 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O34 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
O34 C37 C38 111.52(13) . . ?
O34 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O34 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
O31 C38 C37 107.34(12) . . ?
O31 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
O31 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O51 Li2 O51 109.84(15) 4_657 . ?
O51 Li2 O41 82.51(4) 4_657 4_657 ?
O51 Li2 O41 142.53(3) . 4_657 ?
O51 Li2 O41 142.54(3) 4_657 . ?
O51 Li2 O41 82.51(4) . . ?
O41 Li2 O41 109.51(14) 4_657 . ?
O51 Li2 O42 144.91(4) 4_657 4_657 ?
O51 Li2 O42 80.58(4) . 4_657 ?
O41 Li2 O42 71.24(8) 4_657 4_657 ?
O41 Li2 O42 70.38(7) . 4_657 ?
O51 Li2 O42 80.58(4) 4_657 . ?
O51 Li2 O42 144.91(4) . . ?
O41 Li2 O42 70.38(7) 4_657 . ?
O41 Li2 O42 71.24(8) . . ?
O42 Li2 O42 110.57(14) 4_657 . ?
O51 Li2 O52 71.56(7) 4_657 4_657 ?
O51 Li2 O52 71.65(7) . 4_657 ?
O41 Li2 O52 144.05(3) 4_657 4_657 ?
O41 Li2 O52 79.88(3) . 4_657 ?
O42 Li2 O52 141.53(3) 4_657 4_657 ?
O42 Li2 O52 80.94(4) . 4_657 ?
O51 Li2 O52 71.65(7) 4_657 . ?
O51 Li2 O52 71.56(7) . . ?
O41 Li2 O52 79.88(3) 4_657 . ?
O41 Li2 O52 144.05(3) . . ?
O42 Li2 O52 80.94(4) 4_657 . ?
O42 Li2 O52 141.53(3) . . ?
O52 Li2 O52 113.39(14) 4_657 . ?
C41 O41 C44 113.76(12) . 4_657 ?
C41 O41 Li2 112.83(10) . . ?
C44 O41 Li2 109.98(9) 4_657 . ?
C43 O42 C42 113.95(13) . . ?
C43 O42 Li2 115.70(10) . . ?
C42 O42 Li2 108.62(9) . . ?
O41 C41 C42 107.01(13) . . ?
O41 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O41 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
O42 C42 C41 111.07(13) . . ?
O42 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
O42 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
O42 C43 C44 107.33(13) . . ?
O42 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
O42 C43 H43B 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O41 C44 C43 111.69(13) 4_657 . ?
O41 C44 H44A 109.3 4_657 . ?
C43 C44 H44A 109.3 . . ?
O41 C44 H44B 109.3 4_657 . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C51 O51 C54 113.03(11) . 4_657 ?
C51 O51 Li2 111.54(8) . . ?
C54 O51 Li2 117.13(9) 4_657 . ?
C53 O52 C52 113.94(11) . . ?
C53 O52 Li2 108.18(8) . . ?
C52 O52 Li2 112.21(9) . . ?
O51 C51 C52 111.20(12) . . ?
O51 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O51 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O52 C52 C51 106.37(12) . . ?
O52 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O52 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.6 . . ?
O52 C53 C54 112.07(11) . . ?
O52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
O52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
O51 C54 C53 107.24(12) 4_657 . ?
O51 C54 H54A 110.3 4_657 . ?
C53 C54 H54A 110.3 . . ?
O51 C54 H54B 110.3 4_657 . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?

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
C11 B1 C1 C6 -151.53(12) . . . . ?
C7 B1 C1 C6 -28.38(17) . . . . ?
C21 B1 C1 C6 92.50(14) . . . . ?
C11 B1 C1 C2 29.04(16) . . . . ?
C7 B1 C1 C2 152.19(12) . . . . ?
C21 B1 C1 C2 -86.94(14) . . . . ?
C6 C1 C2 C3 0.03(18) . . . . ?
B1 C1 C2 C3 179.50(12) . . . . ?
C6 C1 C2 B2 175.68(12) . . . . ?
B1 C1 C2 B2 -4.86(18) . . . . ?
C12 B2 C2 C3 153.50(12) . . . . ?
C17 B2 C2 C3 -24.4(2) . . . . ?
C12 B2 C2 C1 -22.11(18) . . . . ?
C17 B2 C2 C1 160.00(14) . . . . ?
C1 C2 C3 C4 1.4(2) . . . . ?
B2 C2 C3 C4 -174.21(13) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 1.2(2) . . . . ?
C2 C1 C6 C5 -1.31(19) . . . . ?
B1 C1 C6 C5 179.22(12) . . . . ?
C1 B1 C11 C16 152.16(12) . . . . ?
C7 B1 C11 C16 28.89(17) . . . . ?
C21 B1 C11 C16 -91.34(14) . . . . ?
C1 B1 C11 C12 -29.46(16) . . . . ?
C7 B1 C11 C12 -152.73(12) . . . . ?
C21 B1 C11 C12 87.04(14) . . . . ?
C16 C11 C12 C13 0.80(18) . . . . ?
B1 C11 C12 C13 -177.67(12) . . . . ?
C16 C11 C12 B2 -175.90(12) . . . . ?
B1 C11 C12 B2 5.64(18) . . . . ?
C2 B2 C12 C13 -155.00(12) . . . . ?
C17 B2 C12 C13 22.9(2) . . . . ?
C2 B2 C12 C11 21.67(18) . . . . ?
C17 B2 C12 C11 -160.44(14) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
B2 C12 C13 C14 175.69(13) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C11 -0.5(2) . . . . ?
C12 C11 C16 C15 -0.1(2) . . . . ?
B1 C11 C16 C15 178.35(13) . . . . ?
C1 B1 C21 C22 58.13(16) . . . . ?
C11 B1 C21 C22 -59.29(16) . . . . ?
C7 B1 C21 C22 179.80(12) . . . . ?
C1 B1 C21 C26 -123.00(14) . . . . ?
C11 B1 C21 C26 119.59(14) . . . . ?
C7 B1 C21 C26 -1.33(18) . . . . ?
C26 C21 C22 C23 -0.7(2) . . . . ?
B1 C21 C22 C23 178.26(12) . . . . ?
C21 C22 C23 F1 -179.69(12) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
F1 C23 C24 C25 -179.79(13) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 F2 179.95(14) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
F2 C25 C26 C21 179.78(14) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
B1 C21 C26 C25 -178.48(14) . . . . ?
C38 O31 C31 C32 -86.25(17) . . . . ?
Li1 O31 C31 C32 48.22(14) . . . . ?
C33 O32 C32 C31 169.41(13) . . . . ?
Li1 O32 C32 C31 39.89(15) . . . . ?
O31 C31 C32 O32 -59.31(16) . . . . ?
C32 O32 C33 C34 -78.10(18) . . . . ?
Li1 O32 C33 C34 52.17(16) . . . . ?
C35 O33 C34 C33 162.51(15) . . . . ?
Li1 O33 C34 C33 32.42(18) . . . . ?
O32 C33 C34 O33 -55.49(19) . . . . ?
C34 O33 C35 C36 -87.08(16) . . . . ?
Li1 O33 C35 C36 44.50(13) . . . . ?
C37 O34 C36 C35 168.08(12) . . . . ?
Li1 O34 C36 C35 44.73(14) . . . . ?
O33 C35 C36 O34 -59.91(15) . . . . ?
C36 O34 C37 C38 -78.07(16) . . . . ?
Li1 O34 C37 C38 48.11(14) . . . . ?
C31 O31 C38 C37 162.42(14) . . . . ?
Li1 O31 C38 C37 32.70(18) . . . . ?
O34 C37 C38 O31 -54.17(17) . . . . ?
C44 O41 C41 C42 -169.61(12) 4_657 . . . ?
Li2 O41 C41 C42 -43.44(15) . . . . ?
C43 O42 C42 C41 83.28(17) . . . . ?
Li2 O42 C42 C41 -47.29(16) . . . . ?
O41 C41 C42 O42 61.86(16) . . . . ?
C42 O42 C43 C44 -160.61(14) . . . . ?
Li2 O42 C43 C44 -33.63(18) . . . . ?
O42 C43 C44 O41 55.57(19) . . . 4_657 ?
C54 O51 C51 C52 -84.27(15) 4_657 . . . ?
Li2 O51 C51 C52 50.21(16) . . . . ?
C53 O52 C52 C51 160.64(11) . . . . ?
Li2 O52 C52 C51 37.27(14) . . . . ?
O51 C51 C52 O52 -58.35(15) . . . . ?
C52 O52 C53 C54 -80.93(15) . . . . ?
Li2 O52 C53 C54 44.60(15) . . . . ?
O52 C53 C54 O51 -55.21(16) . . . 4_657 ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_wa3071
_database_code_depnum_ccdc_archive 'CCDC 2119832'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-29 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         'C46 H48 B2 F5, C16 H34 Na O5, C4 H8 O'
_chemical_formula_sum            'C66 H90 B2 F5 Na O6'
_chemical_formula_weight         1118.98

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 185 17 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.1329(12)
_cell_length_b                   15.4312(14)
_cell_length_c                   17.5943(16)
_cell_angle_alpha                115.739(7)
_cell_angle_beta                 93.230(7)
_cell_angle_gamma                112.736(6)
_cell_volume                     3286.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26178
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      24.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33613
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.305
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11559
_reflns_number_gt                5905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11559
_refine_ls_number_parameters     786
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1204
_refine_ls_wR_factor_ref         0.3775
_refine_ls_wR_factor_gt          0.3236
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_restrained_S_all      1.339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3038(4) 0.5946(5) 0.3620(4) 0.0525(13) Uani 1 1 d . . . . .
B2 B 0.3013(4) 0.5851(5) 0.2025(4) 0.0561(13) Uani 1 1 d . . . . .
F1 F 0.33832(16) 0.5568(2) 0.27205(17) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.2518(3) 0.4903(4) 0.3719(3) 0.0548(11) Uani 1 1 d . . . . .
C2 C 0.3189(3) 0.4944(4) 0.4340(3) 0.0568(12) Uani 1 1 d . . . . .
C3 C 0.2923(4) 0.4124(5) 0.4543(4) 0.0711(14) Uani 1 1 d . . . . .
H3 H 0.339295 0.413924 0.493719 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1968(4) 0.3279(4) 0.4168(4) 0.0725(15) Uani 1 1 d . . . . .
H4 H 0.178798 0.272829 0.432413 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1272(4) 0.3206(4) 0.3581(4) 0.0693(14) Uani 1 1 d . . . . .
C6 C 0.1558(3) 0.4018(4) 0.3346(3) 0.0629(13) Uani 1 1 d . . . . .
H6 H 0.109180 0.396843 0.292559 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0213(4) 0.2276(4) 0.3217(4) 0.0791(16) Uani 1 1 d . . . . .
C8 C -0.0299(5) 0.2368(6) 0.3962(5) 0.096(2) Uani 1 1 d . U . . .
H8A H 0.009762 0.236699 0.442130 0.144 Uiso 1 1 calc R U . . .
H8B H -0.035584 0.304222 0.420787 0.144 Uiso 1 1 calc R U . . .
H8C H -0.096423 0.175183 0.372975 0.144 Uiso 1 1 calc R U . . .
C9 C 0.0238(6) 0.1203(6) 0.2847(7) 0.142(3) Uani 1 1 d . U . . .
H9A H 0.067140 0.121507 0.329072 0.212 Uiso 1 1 calc R U . . .
H9B H -0.043580 0.062239 0.267824 0.212 Uiso 1 1 calc R U . . .
H9C H 0.049663 0.107565 0.233038 0.212 Uiso 1 1 calc R U . . .
C10 C -0.0445(5) 0.2284(7) 0.2552(6) 0.139(3) Uani 1 1 d . U . . .
H10A H -0.045161 0.298555 0.280530 0.209 Uiso 1 1 calc R U . . .
H10B H -0.019067 0.216225 0.203441 0.209 Uiso 1 1 calc R U . . .
H10C H -0.112310 0.170899 0.238227 0.209 Uiso 1 1 calc R U . . .
C11 C 0.4041(3) 0.6642(4) 0.4404(3) 0.0532(11) Uani 1 1 d . . . . .
C12 C 0.4108(3) 0.5992(4) 0.4747(3) 0.0587(12) Uani 1 1 d . . . . .
C13 C 0.4930(4) 0.6382(5) 0.5421(4) 0.0698(14) Uani 1 1 d . . . . .
H13 H 0.498383 0.593347 0.563867 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5667(3) 0.7437(5) 0.5765(4) 0.0686(14) Uani 1 1 d . . . . .
H14 H 0.623199 0.769450 0.621437 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5617(3) 0.8138(4) 0.5482(3) 0.0647(13) Uani 1 1 d . . . . .
C16 C 0.4794(3) 0.7698(4) 0.4767(3) 0.0585(12) Uani 1 1 d . . . . .
H16 H 0.475604 0.813575 0.453189 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6432(3) 0.9300(5) 0.5899(4) 0.0707(15) Uani 1 1 d . . . . .
C18 C 0.6604(6) 0.9885(7) 0.6917(5) 0.092(3) Uani 0.765(15) 1 d . U P A 1
H18A H 0.598112 0.987064 0.705397 0.138 Uiso 0.765(15) 1 calc R U P A 1
H18B H 0.682250 0.951421 0.715914 0.138 Uiso 0.765(15) 1 calc R U P A 1
H18C H 0.711561 1.063739 0.717606 0.138 Uiso 0.765(15) 1 calc R U P A 1
C19 C 0.6141(6) 1.0009(7) 0.5633(7) 0.085(3) Uani 0.765(15) 1 d . U P A 1
H19A H 0.551108 0.997405 0.576422 0.128 Uiso 0.765(15) 1 calc R U P A 1
H19B H 0.666301 1.076025 0.596293 0.128 Uiso 0.765(15) 1 calc R U P A 1
H19C H 0.606462 0.974188 0.500401 0.128 Uiso 0.765(15) 1 calc R U P A 1
C20 C 0.7392(6) 0.9333(8) 0.5708(9) 0.100(4) Uani 0.765(15) 1 d . U P A 1
H20A H 0.790377 1.008719 0.598196 0.150 Uiso 0.765(15) 1 calc R U P A 1
H20B H 0.759979 0.895092 0.594369 0.150 Uiso 0.765(15) 1 calc R U P A 1
H20C H 0.730096 0.898315 0.507266 0.150 Uiso 0.765(15) 1 calc R U P A 1
C18' C 0.599(3) 0.995(3) 0.612(3) 0.104(11) Uani 0.235(15) 1 d . U P A 2
H18D H 0.649551 1.070693 0.639069 0.156 Uiso 0.235(15) 1 calc R U P A 2
H18E H 0.553355 0.976724 0.559341 0.156 Uiso 0.235(15) 1 calc R U P A 2
H18F H 0.561223 0.985257 0.653657 0.156 Uiso 0.235(15) 1 calc R U P A 2
C19' C 0.701(3) 0.929(3) 0.518(3) 0.119(13) Uani 0.235(15) 1 d . U P A 2
H19D H 0.730116 0.879663 0.506852 0.178 Uiso 0.235(15) 1 calc R U P A 2
H19E H 0.654693 0.905430 0.463423 0.178 Uiso 0.235(15) 1 calc R U P A 2
H19F H 0.754030 1.002394 0.538338 0.178 Uiso 0.235(15) 1 calc R U P A 2
C20' C 0.726(2) 0.950(3) 0.662(2) 0.110(12) Uani 0.235(15) 1 d . U P A 2
H20D H 0.750818 0.896622 0.636562 0.165 Uiso 0.235(15) 1 calc R U P A 2
H20E H 0.780662 1.022900 0.686602 0.165 Uiso 0.235(15) 1 calc R U P A 2
H20F H 0.697486 0.942534 0.709275 0.165 Uiso 0.235(15) 1 calc R U P A 2
C21 C 0.2489(3) 0.4738(4) 0.1108(3) 0.0569(12) Uani 1 1 d . . . . .
C22 C 0.3100(3) 0.4792(4) 0.0534(3) 0.0615(12) Uani 1 1 d . . . . .
C23 C 0.2815(4) 0.3921(5) -0.0306(4) 0.0734(15) Uani 1 1 d . . . . .
H23 H 0.322084 0.396367 -0.069344 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1946(4) 0.3002(5) -0.0571(4) 0.0757(15) Uani 1 1 d . . . . .
H24 H 0.176034 0.241453 -0.114812 0.091 Uiso 1 1 calc R U . . .
C25 C 0.1330(4) 0.2895(4) -0.0035(4) 0.0681(14) Uani 1 1 d . . . . .
C26 C 0.1604(3) 0.3781(4) 0.0809(3) 0.0637(13) Uani 1 1 d . . . . .
H26 H 0.118236 0.373148 0.118344 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0365(4) 0.1817(5) -0.0372(4) 0.0781(16) Uani 1 1 d . . . . .
C28 C -0.0249(5) 0.1487(6) -0.1229(5) 0.113(3) Uani 1 1 d . . . . .
H28A H 0.016129 0.147711 -0.164118 0.170 Uiso 1 1 calc R U . . .
H28B H -0.080474 0.076253 -0.146173 0.170 Uiso 1 1 calc R U . . .
H28C H -0.051003 0.200212 -0.115058 0.170 Uiso 1 1 calc R U . . .
C29 C 0.0667(6) 0.0937(6) -0.0490(6) 0.128(3) Uani 1 1 d . . . . .
H29A H 0.107281 0.114431 0.007130 0.193 Uiso 1 1 calc R U . . .
H29B H 0.006846 0.025162 -0.069417 0.193 Uiso 1 1 calc R U . . .
H29C H 0.105240 0.085125 -0.092286 0.193 Uiso 1 1 calc R U . . .
C30 C -0.0226(6) 0.1847(7) 0.0289(6) 0.143(4) Uani 1 1 d . . . . .
H30A H 0.020315 0.206743 0.084399 0.214 Uiso 1 1 calc R U . . .
H30B H -0.048671 0.236580 0.038272 0.214 Uiso 1 1 calc R U . . .
H30C H -0.078143 0.112622 0.007157 0.214 Uiso 1 1 calc R U . . .
C31 C 0.3987(3) 0.6519(4) 0.1803(3) 0.0589(12) Uani 1 1 d . . . . .
C32 C 0.3982(3) 0.5856(4) 0.0955(3) 0.0598(12) Uani 1 1 d . . . . .
C33 C 0.4773(4) 0.6241(5) 0.0608(4) 0.0758(15) Uani 1 1 d . . . . .
H33 H 0.477528 0.579206 0.003048 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5532(4) 0.7264(5) 0.1112(4) 0.0787(16) Uani 1 1 d . . . . .
H34 H 0.606364 0.750915 0.087536 0.094 Uiso 1 1 calc R U . . .
C35 C 0.5561(3) 0.7969(4) 0.1964(4) 0.0641(13) Uani 1 1 d . . . . .
C36 C 0.4770(3) 0.7564(4) 0.2303(4) 0.0603(12) Uani 1 1 d . . . . .
H36 H 0.477089 0.801321 0.288144 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6440(4) 0.9100(5) 0.2508(4) 0.0769(16) Uani 1 1 d . . . . .
C38 C 0.6161(5) 0.9885(6) 0.3193(5) 0.108(2) Uani 1 1 d . . . . .
H38A H 0.561376 0.992451 0.290749 0.162 Uiso 1 1 calc R U . . .
H38B H 0.595138 0.963740 0.360930 0.162 Uiso 1 1 calc R U . . .
H38C H 0.673776 1.060317 0.350533 0.162 Uiso 1 1 calc R U . . .
C39 C 0.6830(6) 0.9583(7) 0.1915(6) 0.133(3) Uani 1 1 d . . . . .
H39A H 0.702120 0.909892 0.145757 0.199 Uiso 1 1 calc R U . . .
H39B H 0.630485 0.966280 0.164178 0.199 Uiso 1 1 calc R U . . .
H39C H 0.740953 1.029275 0.226874 0.199 Uiso 1 1 calc R U . . .
C40 C 0.7284(5) 0.9006(7) 0.2910(8) 0.166(5) Uani 1 1 d . . . . .
H40A H 0.744290 0.849139 0.244748 0.249 Uiso 1 1 calc R U . . .
H40B H 0.787075 0.971551 0.322043 0.249 Uiso 1 1 calc R U . . .
H40C H 0.708437 0.874974 0.332440 0.249 Uiso 1 1 calc R U . . .
C41 C 0.2435(3) 0.6492(4) 0.3392(3) 0.0518(11) Uani 1 1 d . . . . .
C42 C 0.2416(3) 0.6434(4) 0.2567(3) 0.0504(11) Uani 1 1 d . . . . .
C43 C 0.1909(3) 0.6892(4) 0.2335(3) 0.0541(11) Uani 1 1 d . . . . .
C44 C 0.1412(3) 0.7387(4) 0.2864(3) 0.0603(12) Uani 1 1 d . . . . .
C45 C 0.1411(3) 0.7416(4) 0.3654(3) 0.0593(12) Uani 1 1 d . . . . .
C46 C 0.1927(3) 0.6985(4) 0.3916(3) 0.0539(11) Uani 1 1 d . . . . .
F43 F 0.1882(2) 0.6877(2) 0.15484(19) 0.0703(8) Uani 1 1 d . . . . .
F44 F 0.0920(2) 0.7821(3) 0.2612(2) 0.0781(9) Uani 1 1 d . . . . .
F45 F 0.0940(2) 0.7903(3) 0.4182(2) 0.0788(9) Uani 1 1 d . . . . .
F46 F 0.1925(2) 0.7054(2) 0.47121(18) 0.0704(8) Uani 1 1 d . . . . .
Na1 Na 0.7367(2) 0.3829(2) 0.22004(18) 0.1021(8) Uani 1 1 d . . . . .
O51 O 0.6711(8) 0.4972(8) 0.2498(6) 0.099(3) Uani 0.593(15) 1 d D U P B 1
C52 C 0.6263(14) 0.5319(14) 0.2039(9) 0.133(6) Uani 0.593(15) 1 d D U P B 1
H52A H 0.569715 0.468615 0.154099 0.159 Uiso 0.593(15) 1 calc R U P B 1
H52B H 0.675144 0.570413 0.180384 0.159 Uiso 0.593(15) 1 calc R U P B 1
C53 C 0.5913(12) 0.6036(12) 0.2634(10) 0.217(6) Uani 1 1 d D U . . .
H53A H 0.605046 0.665435 0.253435 0.260 Uiso 0.593(15) 1 calc R U P B 1
H53B H 0.518686 0.564359 0.254215 0.260 Uiso 0.593(15) 1 calc R U P B 1
H53C H 0.657566 0.660127 0.272201 0.260 Uiso 0.407(15) 1 calc R U P B 2
H53D H 0.540266 0.625256 0.252716 0.260 Uiso 0.407(15) 1 calc R U P B 2
C54 C 0.6426(17) 0.6400(17) 0.3483(9) 0.161(7) Uani 0.593(15) 1 d D U P B 1
H54A H 0.597391 0.609635 0.378568 0.193 Uiso 0.593(15) 1 calc R U P B 1
H54B H 0.674919 0.719895 0.383379 0.193 Uiso 0.593(15) 1 calc R U P B 1
C55 C 0.719(2) 0.599(2) 0.3340(14) 0.315(14) Uani 0.593(15) 1 d D U P B 1
H55A H 0.780404 0.651190 0.331294 0.378 Uiso 0.593(15) 1 calc R U P B 1
H55B H 0.735942 0.585419 0.381776 0.378 Uiso 0.593(15) 1 calc R U P B 1
O51' O 0.6080(15) 0.4577(13) 0.2307(10) 0.122(5) Uani 0.407(15) 1 d . U P B 2
C52' C 0.571(4) 0.498(2) 0.1895(14) 0.233(14) Uani 0.407(15) 1 d D U P B 2
H52C H 0.499048 0.452114 0.160615 0.279 Uiso 0.407(15) 1 calc R U P B 2
H52D H 0.606531 0.506981 0.145665 0.279 Uiso 0.407(15) 1 calc R U P B 2
C54' C 0.588(2) 0.5891(19) 0.3356(12) 0.124(7) Uani 0.407(15) 1 d D U P B 2
H54C H 0.518234 0.556804 0.338060 0.149 Uiso 0.407(15) 1 calc R U P B 2
H54D H 0.626037 0.659392 0.390111 0.149 Uiso 0.407(15) 1 calc R U P B 2
C55' C 0.6315(14) 0.5170(15) 0.3267(11) 0.100(6) Uani 0.407(15) 1 d D U P B 2
H55C H 0.598890 0.468951 0.350576 0.120 Uiso 0.407(15) 1 calc R U P B 2
H55D H 0.704099 0.557159 0.354531 0.120 Uiso 0.407(15) 1 calc R U P B 2
O61 O 0.6737(4) 0.2369(5) 0.0793(3) 0.1251(18) Uani 1 1 d . . . . .
C62 C 0.6920(8) 0.1460(8) 0.0413(7) 0.134(3) Uani 1 1 d . . . . .
H62A H 0.645396 0.086714 0.049449 0.161 Uiso 1 1 calc R U . . .
H62B H 0.761092 0.165092 0.067202 0.161 Uiso 1 1 calc R U . . .
C63 C 0.6746(13) 0.1139(12) -0.0552(8) 0.212(7) Uani 1 1 d . . . . .
H63A H 0.738894 0.134774 -0.070173 0.254 Uiso 1 1 calc R U . . .
H63B H 0.633594 0.034685 -0.092234 0.254 Uiso 1 1 calc R U . . .
C64 C 0.6262(9) 0.1669(11) -0.0692(7) 0.159(4) Uani 1 1 d . . . . .
H64A H 0.558667 0.114238 -0.109081 0.190 Uiso 1 1 calc R U . . .
H64B H 0.663390 0.208980 -0.096219 0.190 Uiso 1 1 calc R U . . .
C65 C 0.6204(8) 0.2356(10) 0.0115(7) 0.154(4) Uani 1 1 d . . . . .
H65A H 0.647147 0.309699 0.020035 0.185 Uiso 1 1 calc R U . . .
H65B H 0.549798 0.211354 0.012544 0.185 Uiso 1 1 calc R U . . .
O71 O 0.8678(4) 0.4858(5) 0.1884(4) 0.1196(17) Uani 1 1 d D . . . .
C72 C 0.8576(6) 0.5427(8) 0.1465(6) 0.123(3) Uani 1 1 d D . . . .
H72A H 0.883888 0.620343 0.189913 0.148 Uiso 1 1 calc R U . . .
H72B H 0.786483 0.513937 0.118268 0.148 Uiso 1 1 calc R U . . .
C73 C 0.9147(6) 0.5287(7) 0.0790(5) 0.116(3) Uani 1 1 d D . . . .
H73A H 0.873670 0.506513 0.021910 0.140 Uiso 1 1 calc R U . . .
H73B H 0.975827 0.596629 0.097629 0.140 Uiso 1 1 calc R U . . .
C74 C 0.9391(6) 0.4448(7) 0.0732(5) 0.108(2) Uani 1 1 d D . . . .
H74A H 1.004557 0.457310 0.060822 0.130 Uiso 1 1 calc R U . . .
H74B H 0.888046 0.373042 0.025946 0.130 Uiso 1 1 calc R U . . .
C75 C 0.9416(5) 0.4502(6) 0.1604(5) 0.097(2) Uani 1 1 d D . . . .
H75A H 0.923837 0.378356 0.154658 0.116 Uiso 1 1 calc R U . . .
H75B H 1.008277 0.502566 0.202071 0.116 Uiso 1 1 calc R U . . .
O81 O 0.6508(3) 0.2880(4) 0.2864(4) 0.1114(15) Uani 1 1 d . . . . .
O82 O 0.8480(4) 0.4209(4) 0.3408(3) 0.1095(15) Uani 1 1 d . . . . .
C81 C 0.5578(6) 0.1911(7) 0.2391(6) 0.128(3) Uani 1 1 d . . . . .
H81A H 0.520997 0.196305 0.194970 0.193 Uiso 1 1 calc R U . . .
H81B H 0.570719 0.128525 0.210203 0.193 Uiso 1 1 calc R U . . .
H81C H 0.518407 0.182569 0.280015 0.193 Uiso 1 1 calc R U . . .
C82 C 0.7105(6) 0.2908(7) 0.3515(5) 0.103(2) Uani 1 1 d . . . . .
H82A H 0.731718 0.233623 0.324641 0.124 Uiso 1 1 calc R U . . .
H82B H 0.672191 0.277111 0.392287 0.124 Uiso 1 1 calc R U . . .
C83 C 0.7958(6) 0.3941(7) 0.3984(5) 0.098(2) Uani 1 1 d . . . . .
H83A H 0.840759 0.393733 0.441142 0.118 Uiso 1 1 calc R U . . .
H83B H 0.774603 0.449920 0.431324 0.118 Uiso 1 1 calc R U . . .
C84 C 0.9393(7) 0.5194(7) 0.3877(6) 0.147(4) Uani 1 1 d . . . . .
H84A H 0.972997 0.535027 0.345893 0.221 Uiso 1 1 calc R U . . .
H84B H 0.924879 0.578912 0.423952 0.221 Uiso 1 1 calc R U . . .
H84C H 0.982374 0.511416 0.425237 0.221 Uiso 1 1 calc R U . . .
O91 O 0.7267(10) -0.1163(9) -0.1294(10) 0.250(5) Uani 1 1 d D . . . .
C92 C 0.7379(13) -0.2003(17) -0.1925(10) 0.277(12) Uani 1 1 d D . . . .
H92A H 0.807020 -0.189218 -0.178093 0.333 Uiso 1 1 calc R U . . .
H92B H 0.722767 -0.206032 -0.250434 0.333 Uiso 1 1 calc R U . . .
C93 C 0.6671(17) -0.2994(10) -0.1935(10) 0.262(10) Uani 1 1 d D . . . .
H93A H 0.696374 -0.349260 -0.202440 0.315 Uiso 1 1 calc R U . . .
H93B H 0.604494 -0.337615 -0.240185 0.315 Uiso 1 1 calc R U . . .
C94 C 0.6491(9) -0.2574(10) -0.1045(8) 0.170(4) Uani 1 1 d D . . . .
H94A H 0.578238 -0.296783 -0.107914 0.204 Uiso 1 1 calc R U . . .
H94B H 0.690686 -0.264228 -0.064052 0.204 Uiso 1 1 calc R U . . .
C95 C 0.6778(10) -0.1425(10) -0.0755(7) 0.165(4) Uani 1 1 d D . . . .
H95A H 0.617708 -0.131288 -0.077082 0.199 Uiso 1 1 calc R U . . .
H95B H 0.720950 -0.096203 -0.014586 0.199 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.588(7) . ?
B1 C41 1.596(7) . ?
B1 C11 1.605(7) . ?
B1 F1 1.627(6) . ?
B2 C42 1.585(7) . ?
B2 C21 1.606(8) . ?
B2 F1 1.606(6) . ?
B2 C31 1.620(7) . ?
C1 C6 1.410(6) . ?
C1 C2 1.413(6) . ?
C2 C3 1.381(7) . ?
C2 C12 1.485(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 C7 1.532(7) . ?
C6 H6 0.9500 . ?
C7 C10 1.500(10) . ?
C7 C9 1.512(10) . ?
C7 C8 1.540(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.393(6) . ?
C11 C12 1.406(7) . ?
C12 C13 1.397(7) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(7) . ?
C15 C17 1.524(7) . ?
C16 H16 0.9500 . ?
C17 C18' 1.35(4) . ?
C17 C20 1.495(10) . ?
C17 C19 1.551(11) . ?
C17 C18 1.567(10) . ?
C17 C19' 1.58(3) . ?
C17 C20' 1.57(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C26 1.402(7) . ?
C21 C22 1.414(7) . ?
C22 C23 1.389(7) . ?
C22 C32 1.472(7) . ?
C23 C24 1.368(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(7) . ?
C25 C27 1.556(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.486(8) . ?
C27 C30 1.502(9) . ?
C27 C29 1.531(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.393(7) . ?
C31 C36 1.398(7) . ?
C32 C33 1.416(7) . ?
C33 C34 1.366(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(6) . ?
C35 C37 1.531(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.510(9) . ?
C37 C40 1.511(9) . ?
C37 C39 1.549(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.394(6) . ?
C41 C42 1.413(6) . ?
C42 C43 1.375(6) . ?
C43 F43 1.372(5) . ?
C43 C44 1.386(7) . ?
C44 F44 1.343(5) . ?
C44 C45 1.372(7) . ?
C45 F45 1.349(5) . ?
C45 C46 1.376(7) . ?
C46 F46 1.359(5) . ?
Na1 O51 2.230(8) . ?
Na1 O71 2.285(5) . ?
Na1 O61 2.312(6) . ?
Na1 O81 2.321(5) . ?
Na1 O82 2.334(5) . ?
Na1 O51' 2.598(16) . ?
Na1 C83 3.125(7) . ?
O51 C52 1.412(12) . ?
O51 C55 1.470(16) . ?
C52 C53 1.452(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54' 1.383(16) . ?
C53 C54 1.399(15) . ?
C53 C52' 1.469(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 C55 1.505(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O51' C52' 1.36(3) . ?
O51' C55' 1.47(2) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C54' C55' 1.457(14) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
O61 C65 1.391(10) . ?
O61 C62 1.413(10) . ?
C62 C63 1.523(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.372(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.388(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C72 1.412(7) . ?
O71 C75 1.448(8) . ?
C72 C73 1.498(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.442(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.497(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C82 1.391(8) . ?
O81 C81 1.438(9) . ?
O82 C83 1.422(7) . ?
O82 C84 1.435(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.427(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O91 C92 1.372(14) . ?
O91 C95 1.340(12) . ?
C92 C93 1.481(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.499(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.478(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C41 122.8(4) . . ?
C1 B1 C11 100.9(4) . . ?
C41 B1 C11 122.1(4) . . ?
C1 B1 F1 106.6(4) . . ?
C41 B1 F1 96.6(3) . . ?
C11 B1 F1 105.7(3) . . ?
C42 B2 C21 123.1(4) . . ?
C42 B2 F1 97.8(3) . . ?
C21 B2 F1 106.2(4) . . ?
C42 B2 C31 120.5(4) . . ?
C21 B2 C31 100.4(4) . . ?
F1 B2 C31 107.6(3) . . ?
B2 F1 B1 116.1(3) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 B1 133.4(4) . . ?
C2 C1 B1 109.2(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C12 128.9(5) . . ?
C1 C2 C12 109.9(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C7 120.1(5) . . ?
C6 C5 C7 122.0(5) . . ?
C1 C6 C5 121.8(5) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C10 C7 C9 110.8(7) . . ?
C10 C7 C5 113.5(5) . . ?
C9 C7 C5 110.2(5) . . ?
C10 C7 C8 105.4(6) . . ?
C9 C7 C8 106.6(6) . . ?
C5 C7 C8 109.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.8(4) . . ?
C16 C11 B1 132.7(4) . . ?
C12 C11 B1 108.5(4) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 C2 128.3(5) . . ?
C11 C12 C2 110.6(4) . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 123.1(5) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 116.6(5) . . ?
C14 C15 C17 121.1(4) . . ?
C16 C15 C17 122.2(5) . . ?
C11 C16 C15 121.8(4) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18' C17 C15 107.6(16) . . ?
C20 C17 C15 111.0(6) . . ?
C20 C17 C19 111.0(7) . . ?
C15 C17 C19 113.1(5) . . ?
C20 C17 C18 108.4(7) . . ?
C15 C17 C18 110.2(5) . . ?
C19 C17 C18 102.7(7) . . ?
C18' C17 C19' 116(2) . . ?
C15 C17 C19' 103.8(14) . . ?
C18' C17 C20' 119(2) . . ?
C15 C17 C20' 109.1(14) . . ?
C19' C17 C20' 100(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 B2 132.9(4) . . ?
C22 C21 B2 108.9(4) . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 C32 129.3(5) . . ?
C21 C22 C32 110.4(4) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 122.6(5) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 118.0(5) . . ?
C24 C25 C27 119.9(5) . . ?
C26 C25 C27 122.1(5) . . ?
C21 C26 C25 121.3(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C30 111.9(6) . . ?
C28 C27 C29 108.6(6) . . ?
C30 C27 C29 103.6(7) . . ?
C28 C27 C25 111.3(5) . . ?
C30 C27 C25 112.9(5) . . ?
C29 C27 C25 108.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 B2 108.7(4) . . ?
C36 C31 B2 131.8(5) . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 C22 111.6(4) . . ?
C33 C32 C22 128.4(5) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.9(5) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 116.9(5) . . ?
C34 C35 C37 120.8(4) . . ?
C36 C35 C37 122.2(5) . . ?
C31 C36 C35 121.3(5) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C40 111.9(7) . . ?
C38 C37 C35 112.5(4) . . ?
C40 C37 C35 108.6(5) . . ?
C38 C37 C39 106.5(6) . . ?
C40 C37 C39 106.7(7) . . ?
C35 C37 C39 110.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.8(4) . . ?
C46 C41 B1 126.2(4) . . ?
C42 C41 B1 115.0(4) . . ?
C43 C42 C41 117.5(4) . . ?
C43 C42 B2 128.0(4) . . ?
C41 C42 B2 114.5(4) . . ?
F43 C43 C42 120.0(4) . . ?
F43 C43 C44 116.8(4) . . ?
C42 C43 C44 123.2(4) . . ?
F44 C44 C45 119.6(4) . . ?
F44 C44 C43 121.4(4) . . ?
C45 C44 C43 119.0(4) . . ?
F45 C45 C44 119.9(4) . . ?
F45 C45 C46 120.6(4) . . ?
C44 C45 C46 119.4(4) . . ?
F46 C46 C45 117.4(4) . . ?
F46 C46 C41 120.6(4) . . ?
C45 C46 C41 122.0(4) . . ?
O51 Na1 O71 92.6(3) . . ?
O51 Na1 O61 115.8(3) . . ?
O71 Na1 O61 94.0(2) . . ?
O51 Na1 O81 99.1(3) . . ?
O71 Na1 O81 159.4(2) . . ?
O61 Na1 O81 96.2(2) . . ?
O51 Na1 O82 114.3(3) . . ?
O71 Na1 O82 88.9(2) . . ?
O61 Na1 O82 129.7(2) . . ?
O81 Na1 O82 70.80(18) . . ?
O71 Na1 O51' 107.3(4) . . ?
O61 Na1 O51' 102.7(4) . . ?
O81 Na1 O51' 88.0(4) . . ?
O82 Na1 O51' 124.3(4) . . ?
O51 Na1 C83 104.8(3) . . ?
O71 Na1 C83 113.3(2) . . ?
O61 Na1 C83 129.7(2) . . ?
O81 Na1 C83 47.26(19) . . ?
O82 Na1 C83 25.28(18) . . ?
O51' Na1 C83 107.7(4) . . ?
C52 O51 C55 98.1(13) . . ?
C52 O51 Na1 137.8(7) . . ?
C55 O51 Na1 117.2(10) . . ?
O51 C52 C53 109.0(10) . . ?
O51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
O51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 106.6(11) . . ?
C54' C53 C52' 105.5(15) . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C54' C53 H53C 110.6 . . ?
C52' C53 H53C 110.6 . . ?
C54' C53 H53D 110.6 . . ?
C52' C53 H53D 110.6 . . ?
H53C C53 H53D 108.8 . . ?
C53 C54 C55 103.5(12) . . ?
C53 C54 H54A 111.1 . . ?
C55 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C55 C54 H54B 111.1 . . ?
H54A C54 H54B 109.0 . . ?
O51 C55 C54 104.7(13) . . ?
O51 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
O51 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C52' O51' C55' 114.9(14) . . ?
C52' O51' Na1 138.2(19) . . ?
C55' O51' Na1 97.1(10) . . ?
O51' C52' C53 101.4(17) . . ?
O51' C52' H52C 111.5 . . ?
C53 C52' H52C 111.5 . . ?
O51' C52' H52D 111.5 . . ?
C53 C52' H52D 111.5 . . ?
H52C C52' H52D 109.3 . . ?
C53 C54' C55' 107.4(13) . . ?
C53 C54' H54C 110.2 . . ?
C55' C54' H54C 110.2 . . ?
C53 C54' H54D 110.2 . . ?
C55' C54' H54D 110.2 . . ?
H54C C54' H54D 108.5 . . ?
C54' C55' O51' 98.3(12) . . ?
C54' C55' H55C 112.1 . . ?
O51' C55' H55C 112.1 . . ?
C54' C55' H55D 112.1 . . ?
O51' C55' H55D 112.1 . . ?
H55C C55' H55D 109.7 . . ?
C65 O61 C62 107.1(7) . . ?
C65 O61 Na1 121.8(6) . . ?
C62 O61 Na1 130.4(5) . . ?
O61 C62 C63 103.6(8) . . ?
O61 C62 H62A 111.0 . . ?
C63 C62 H62A 111.0 . . ?
O61 C62 H62B 111.0 . . ?
C63 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C62 107.4(10) . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
C62 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 C65 107.6(10) . . ?
C63 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O61 C65 C64 111.0(8) . . ?
O61 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
O61 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C72 O71 C75 108.5(5) . . ?
C72 O71 Na1 122.1(4) . . ?
C75 O71 Na1 120.0(4) . . ?
O71 C72 C73 108.0(6) . . ?
O71 C72 H72A 110.1 . . ?
C73 C72 H72A 110.1 . . ?
O71 C72 H72B 110.1 . . ?
C73 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
C74 C73 C72 104.4(6) . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C73 C74 C75 105.9(6) . . ?
C73 C74 H74A 110.6 . . ?
C75 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
C75 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
O71 C75 C74 103.3(5) . . ?
O71 C75 H75A 111.1 . . ?
C74 C75 H75A 111.1 . . ?
O71 C75 H75B 111.1 . . ?
C74 C75 H75B 111.1 . . ?
H75A C75 H75B 109.1 . . ?
C82 O81 C81 115.2(6) . . ?
C82 O81 Na1 114.9(4) . . ?
C81 O81 Na1 121.8(5) . . ?
C83 O82 C84 111.9(6) . . ?
C83 O82 Na1 110.2(4) . . ?
C84 O82 Na1 122.8(5) . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O81 C82 C83 109.7(6) . . ?
O81 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
O81 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C82 C83 O82 111.4(6) . . ?
C82 C83 Na1 78.7(4) . . ?
O82 C83 Na1 44.5(3) . . ?
C82 C83 H83A 109.3 . . ?
O82 C83 H83A 109.3 . . ?
Na1 C83 H83A 151.6 . . ?
C82 C83 H83B 109.3 . . ?
O82 C83 H83B 109.3 . . ?
Na1 C83 H83B 94.0 . . ?
H83A C83 H83B 108.0 . . ?
O82 C84 H84A 109.5 . . ?
O82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C92 O91 C95 112.9(7) . . ?
O91 C92 C93 106.2(7) . . ?
O91 C92 H92A 110.5 . . ?
C93 C92 H92A 110.5 . . ?
O91 C92 H92B 110.5 . . ?
C93 C92 H92B 110.5 . . ?
H92A C92 H92B 108.7 . . ?
C92 C93 C94 103.5(6) . . ?
C92 C93 H93A 111.1 . . ?
C94 C93 H93A 111.1 . . ?
C92 C93 H93B 111.1 . . ?
C94 C93 H93B 111.1 . . ?
H93A C93 H93B 109.0 . . ?
C95 C94 C93 103.8(5) . . ?
C95 C94 H94A 111.0 . . ?
C93 C94 H94A 111.0 . . ?
C95 C94 H94B 111.0 . . ?
C93 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
O91 C95 C94 108.3(6) . . ?
O91 C95 H95A 110.0 . . ?
C94 C95 H95A 110.0 . . ?
O91 C95 H95B 110.0 . . ?
C94 C95 H95B 110.0 . . ?
H95A C95 H95B 108.4 . . ?

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
C42 B2 F1 B1 0.1(4) . . . . ?
C21 B2 F1 B1 -127.7(4) . . . . ?
C31 B2 F1 B1 125.6(4) . . . . ?
C1 B1 F1 B2 126.6(4) . . . . ?
C41 B1 F1 B2 -0.5(4) . . . . ?
C11 B1 F1 B2 -126.6(4) . . . . ?
C41 B1 C1 C6 29.0(8) . . . . ?
C11 B1 C1 C6 169.2(5) . . . . ?
F1 B1 C1 C6 -80.6(6) . . . . ?
C41 B1 C1 C2 -148.6(5) . . . . ?
C11 B1 C1 C2 -8.4(5) . . . . ?
F1 B1 C1 C2 101.8(4) . . . . ?
C6 C1 C2 C3 2.6(7) . . . . ?
B1 C1 C2 C3 -179.4(5) . . . . ?
C6 C1 C2 C12 -172.6(4) . . . . ?
B1 C1 C2 C12 5.5(5) . . . . ?
C1 C2 C3 C4 -3.5(8) . . . . ?
C12 C2 C3 C4 170.6(5) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C3 C4 C5 C7 -177.4(5) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
B1 C1 C6 C5 -177.3(5) . . . . ?
C4 C5 C6 C1 -2.0(8) . . . . ?
C7 C5 C6 C1 176.5(5) . . . . ?
C4 C5 C7 C10 -177.4(6) . . . . ?
C6 C5 C7 C10 4.2(8) . . . . ?
C4 C5 C7 C9 -52.5(8) . . . . ?
C6 C5 C7 C9 129.1(7) . . . . ?
C4 C5 C7 C8 64.8(7) . . . . ?
C6 C5 C7 C8 -113.7(6) . . . . ?
C1 B1 C11 C16 -171.4(5) . . . . ?
C41 B1 C11 C16 -30.8(7) . . . . ?
F1 B1 C11 C16 77.8(6) . . . . ?
C1 B1 C11 C12 8.7(5) . . . . ?
C41 B1 C11 C12 149.2(4) . . . . ?
F1 B1 C11 C12 -102.2(4) . . . . ?
C16 C11 C12 C13 -2.2(7) . . . . ?
B1 C11 C12 C13 177.8(4) . . . . ?
C16 C11 C12 C2 173.9(4) . . . . ?
B1 C11 C12 C2 -6.1(5) . . . . ?
C3 C2 C12 C13 1.6(9) . . . . ?
C1 C2 C12 C13 176.2(5) . . . . ?
C3 C2 C12 C11 -174.2(5) . . . . ?
C1 C2 C12 C11 0.5(6) . . . . ?
C11 C12 C13 C14 2.0(7) . . . . ?
C2 C12 C13 C14 -173.3(5) . . . . ?
C12 C13 C14 C15 1.3(8) . . . . ?
C13 C14 C15 C16 -4.2(8) . . . . ?
C13 C14 C15 C17 178.3(5) . . . . ?
C12 C11 C16 C15 -0.9(7) . . . . ?
B1 C11 C16 C15 179.2(5) . . . . ?
C14 C15 C16 C11 4.0(7) . . . . ?
C17 C15 C16 C11 -178.6(5) . . . . ?
C14 C15 C17 C18' -129(2) . . . . ?
C16 C15 C17 C18' 53(2) . . . . ?
C14 C15 C17 C20 66.3(8) . . . . ?
C16 C15 C17 C20 -111.0(8) . . . . ?
C14 C15 C17 C19 -168.1(7) . . . . ?
C16 C15 C17 C19 14.5(8) . . . . ?
C14 C15 C17 C18 -53.8(7) . . . . ?
C16 C15 C17 C18 128.9(6) . . . . ?
C14 C15 C17 C19' 107(2) . . . . ?
C16 C15 C17 C19' -71(2) . . . . ?
C14 C15 C17 C20' 1.0(17) . . . . ?
C16 C15 C17 C20' -176.3(16) . . . . ?
C42 B2 C21 C26 -41.8(8) . . . . ?
F1 B2 C21 C26 69.1(6) . . . . ?
C31 B2 C21 C26 -179.0(5) . . . . ?
C42 B2 C21 C22 139.9(5) . . . . ?
F1 B2 C21 C22 -109.2(4) . . . . ?
C31 B2 C21 C22 2.7(5) . . . . ?
C26 C21 C22 C23 1.0(7) . . . . ?
B2 C21 C22 C23 179.6(4) . . . . ?
C26 C21 C22 C32 179.2(4) . . . . ?
B2 C21 C22 C32 -2.2(5) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C32 C22 C23 C24 -178.9(5) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C23 C24 C25 C27 -178.6(5) . . . . ?
C22 C21 C26 C25 0.4(7) . . . . ?
B2 C21 C26 C25 -177.8(5) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C27 C25 C26 C21 178.5(5) . . . . ?
C24 C25 C27 C28 -52.1(8) . . . . ?
C26 C25 C27 C28 127.8(6) . . . . ?
C24 C25 C27 C30 -179.0(7) . . . . ?
C26 C25 C27 C30 0.9(9) . . . . ?
C24 C25 C27 C29 67.0(7) . . . . ?
C26 C25 C27 C29 -113.1(6) . . . . ?
C42 B2 C31 C32 -141.0(4) . . . . ?
C21 B2 C31 C32 -2.3(5) . . . . ?
F1 B2 C31 C32 108.5(4) . . . . ?
C42 B2 C31 C36 40.2(7) . . . . ?
C21 B2 C31 C36 178.8(5) . . . . ?
F1 B2 C31 C36 -70.4(6) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
B2 C31 C32 C33 -178.4(4) . . . . ?
C36 C31 C32 C22 -179.8(4) . . . . ?
B2 C31 C32 C22 1.2(5) . . . . ?
C23 C22 C32 C31 178.7(5) . . . . ?
C21 C22 C32 C31 0.7(6) . . . . ?
C23 C22 C32 C33 -1.8(9) . . . . ?
C21 C22 C32 C33 -179.8(5) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C22 C32 C33 C34 -179.7(5) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C33 C34 C35 C37 178.8(5) . . . . ?
C32 C31 C36 C35 0.1(7) . . . . ?
B2 C31 C36 C35 178.9(5) . . . . ?
C34 C35 C36 C31 -1.2(7) . . . . ?
C37 C35 C36 C31 -178.3(5) . . . . ?
C34 C35 C37 C38 154.6(6) . . . . ?
C36 C35 C37 C38 -28.4(7) . . . . ?
C34 C35 C37 C40 -81.0(8) . . . . ?
C36 C35 C37 C40 95.9(7) . . . . ?
C34 C35 C37 C39 35.8(8) . . . . ?
C36 C35 C37 C39 -147.3(6) . . . . ?
C1 B1 C41 C46 64.8(7) . . . . ?
C11 B1 C41 C46 -67.2(6) . . . . ?
F1 B1 C41 C46 179.5(4) . . . . ?
C1 B1 C41 C42 -113.8(5) . . . . ?
C11 B1 C41 C42 114.1(5) . . . . ?
F1 B1 C41 C42 0.8(5) . . . . ?
C46 C41 C42 C43 1.3(6) . . . . ?
B1 C41 C42 C43 -179.9(4) . . . . ?
C46 C41 C42 B2 -179.7(4) . . . . ?
B1 C41 C42 B2 -0.9(5) . . . . ?
C21 B2 C42 C43 -65.6(6) . . . . ?
F1 B2 C42 C43 179.3(4) . . . . ?
C31 B2 C42 C43 63.6(6) . . . . ?
C21 B2 C42 C41 115.6(5) . . . . ?
F1 B2 C42 C41 0.5(5) . . . . ?
C31 B2 C42 C41 -115.3(5) . . . . ?
C41 C42 C43 F43 178.8(4) . . . . ?
B2 C42 C43 F43 -0.1(7) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
B2 C42 C43 C44 -179.7(4) . . . . ?
F43 C43 C44 F44 0.7(6) . . . . ?
C42 C43 C44 F44 -179.7(4) . . . . ?
F43 C43 C44 C45 179.5(4) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
F44 C44 C45 F45 -1.8(7) . . . . ?
C43 C44 C45 F45 179.4(4) . . . . ?
F44 C44 C45 C46 -179.1(4) . . . . ?
C43 C44 C45 C46 2.1(7) . . . . ?
F45 C45 C46 F46 1.2(6) . . . . ?
C44 C45 C46 F46 178.5(4) . . . . ?
F45 C45 C46 C41 -178.9(4) . . . . ?
C44 C45 C46 C41 -1.7(7) . . . . ?
C42 C41 C46 F46 179.8(4) . . . . ?
B1 C41 C46 F46 1.2(7) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
B1 C41 C46 C45 -178.7(4) . . . . ?
C55 O51 C52 C53 -37(2) . . . . ?
Na1 O51 C52 C53 174.9(11) . . . . ?
O51 C52 C53 C54 19(2) . . . . ?
C52 C53 C54 C55 8(3) . . . . ?
C52 O51 C55 C54 41(3) . . . . ?
Na1 O51 C55 C54 -162.4(15) . . . . ?
C53 C54 C55 O51 -32(3) . . . . ?
C55' O51' C52' C53 12(4) . . . . ?
Na1 O51' C52' C53 -124(2) . . . . ?
C54' C53 C52' O51' -29(4) . . . . ?
C52' C53 C54' C55' 37(3) . . . . ?
C53 C54' C55' O51' -28(2) . . . . ?
C52' O51' C55' C54' 9(3) . . . . ?
Na1 O51' C55' C54' 161.0(14) . . . . ?
C65 O61 C62 C63 17.9(11) . . . . ?
Na1 O61 C62 C63 -152.1(8) . . . . ?
O61 C62 C63 C64 -14.4(15) . . . . ?
C62 C63 C64 C65 5.1(17) . . . . ?
C62 O61 C65 C64 -16.1(13) . . . . ?
Na1 O61 C65 C64 154.9(8) . . . . ?
C63 C64 C65 O61 6.5(16) . . . . ?
C75 O71 C72 C73 8.9(9) . . . . ?
Na1 O71 C72 C73 -137.5(5) . . . . ?
O71 C72 C73 C74 11.4(9) . . . . ?
C72 C73 C74 C75 -26.6(8) . . . . ?
C72 O71 C75 C74 -24.9(8) . . . . ?
Na1 O71 C75 C74 122.4(5) . . . . ?
C73 C74 C75 O71 32.0(8) . . . . ?
C81 O81 C82 C83 -174.9(6) . . . . ?
Na1 O81 C82 C83 35.7(7) . . . . ?
O81 C82 C83 O82 -54.3(8) . . . . ?
O81 C82 C83 Na1 -23.6(5) . . . . ?
C84 O82 C83 C82 -174.1(7) . . . . ?
Na1 O82 C83 C82 45.5(7) . . . . ?
C84 O82 C83 Na1 140.4(7) . . . . ?
C95 O91 C92 C93 16(2) . . . . ?
O91 C92 C93 C94 -22(2) . . . . ?
C92 C93 C94 C95 20.9(18) . . . . ?
C92 O91 C95 C94 -1.7(18) . . . . ?
C93 C94 C95 O91 -12.7(16) . . . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_wa2997
_database_code_depnum_ccdc_archive 'CCDC 2119831'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-29 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         'C46 H50 B2 F4, 2(C12 H30 Li O6), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H126 B2 F4 Li2 O14'
_chemical_formula_weight         1399.28

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4340(4)
_cell_length_b                   19.5110(7)
_cell_length_c                   18.5193(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.374(3)
_cell_angle_gamma                90
_cell_volume                     4131.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    47677
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47677
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.320
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7265
_reflns_number_gt                5988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+5.4826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7265
_refine_ls_number_parameters     483
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.2732
_refine_ls_wR_factor_gt          0.2594
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9942(3) 0.37775(19) 0.3918(2) 0.0373(8) Uani 1 1 d . . . . .
H1 H 1.089(3) 0.363(2) 0.378(2) 0.052(10) Uiso 1 1 d . . . . .
F1 F 0.8168(2) 0.49142(13) 0.40786(13) 0.0665(7) Uani 1 1 d . . . . .
F2 F 0.8259(2) 0.59368(12) 0.49791(13) 0.0664(7) Uani 1 1 d . . . . .
C21 C 0.9962(3) 0.44317(15) 0.44762(16) 0.0349(7) Uani 1 1 d . . . . .
C22 C 0.9121(3) 0.49387(17) 0.45239(18) 0.0398(8) Uani 1 1 d . . . . .
C23 C 0.9159(3) 0.54768(17) 0.50103(18) 0.0406(8) Uani 1 1 d . . . . .
C11 C 0.9188(3) 0.38615(16) 0.31765(17) 0.0347(7) Uani 1 1 d . . . . .
C12 C 0.8326(3) 0.33485(16) 0.31302(17) 0.0371(7) Uani 1 1 d . . . . .
C13 C 0.7625(3) 0.32839(18) 0.25177(19) 0.0439(8) Uani 1 1 d . . . . .
H13 H 0.703430 0.294162 0.249801 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7789(3) 0.37224(19) 0.19321(19) 0.0475(9) Uani 1 1 d . . . . .
H14 H 0.731092 0.367367 0.151371 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8643(3) 0.42302(18) 0.19522(19) 0.0439(8) Uani 1 1 d . . . . .
C16 C 0.9319(3) 0.42897(17) 0.25796(18) 0.0393(7) Uani 1 1 d . . . . .
H16 H 0.989749 0.463893 0.260097 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8899(4) 0.4685(2) 0.1293(2) 0.0595(11) Uani 1 1 d . . . . .
C18 C 1.0090(5) 0.4533(5) 0.1026(4) 0.133(3) Uani 1 1 d . . . . .
H18A H 1.065080 0.456386 0.142727 0.200 Uiso 1 1 calc R U . . .
H18B H 1.010659 0.406918 0.082322 0.200 Uiso 1 1 calc R U . . .
H18C H 1.029962 0.486495 0.065184 0.200 Uiso 1 1 calc R U . . .
C19 C 0.7957(5) 0.4653(4) 0.0723(3) 0.099(2) Uani 1 1 d . . . . .
H19A H 0.719904 0.475929 0.094079 0.149 Uiso 1 1 calc R U . . .
H19B H 0.812521 0.498758 0.034292 0.149 Uiso 1 1 calc R U . . .
H19C H 0.793218 0.419181 0.051431 0.149 Uiso 1 1 calc R U . . .
C20 C 0.8878(7) 0.5461(3) 0.1536(4) 0.120(3) Uani 1 1 d . . . . .
H20A H 0.809890 0.557661 0.171579 0.180 Uiso 1 1 calc R U . . .
H20B H 0.945888 0.553269 0.192025 0.180 Uiso 1 1 calc R U . . .
H20C H 0.906488 0.575376 0.112284 0.180 Uiso 1 1 calc R U . . .
C1 C 0.9277(3) 0.31123(16) 0.42473(17) 0.0366(7) Uani 1 1 d . . . . .
C2 C 0.8372(3) 0.29022(16) 0.37756(18) 0.0381(7) Uani 1 1 d . . . . .
C3 C 0.7698(3) 0.23248(19) 0.3931(2) 0.0480(9) Uani 1 1 d . . . . .
H3 H 0.709248 0.218498 0.360969 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7922(4) 0.19550(19) 0.4561(2) 0.0526(9) Uani 1 1 d . . . . .
H4 H 0.745025 0.156774 0.466761 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8812(3) 0.21356(18) 0.50354(19) 0.0450(8) Uani 1 1 d . . . . .
C6 C 0.9478(3) 0.27190(18) 0.48681(18) 0.0418(8) Uani 1 1 d . . . . .
H6 H 1.008807 0.285183 0.518910 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9094(4) 0.1698(2) 0.5708(2) 0.0562(10) Uani 1 1 d . . . . .
C8 C 1.008(2) 0.2064(8) 0.6203(9) 0.079(5) Uani 0.37(2) 1 d . U P A 1
H8A H 1.076667 0.216367 0.590975 0.119 Uiso 0.37(2) 1 calc R U P A 1
H8B H 0.976395 0.249248 0.639915 0.119 Uiso 0.37(2) 1 calc R U P A 1
H8C H 1.029770 0.175833 0.660107 0.119 Uiso 0.37(2) 1 calc R U P A 1
C9 C 0.8113(19) 0.1559(19) 0.6136(12) 0.104(7) Uani 0.37(2) 1 d . U P A 1
H9A H 0.834961 0.128090 0.655267 0.156 Uiso 0.37(2) 1 calc R U P A 1
H9B H 0.777316 0.199113 0.630504 0.156 Uiso 0.37(2) 1 calc R U P A 1
H9C H 0.753008 0.130830 0.584944 0.156 Uiso 0.37(2) 1 calc R U P A 1
C10 C 0.975(3) 0.1045(13) 0.5419(15) 0.086(7) Uani 0.37(2) 1 d . U P A 1
H10A H 1.042214 0.118767 0.512766 0.129 Uiso 0.37(2) 1 calc R U P A 1
H10B H 1.002977 0.076943 0.582887 0.129 Uiso 0.37(2) 1 calc R U P A 1
H10C H 0.921697 0.077057 0.512209 0.129 Uiso 0.37(2) 1 calc R U P A 1
C8' C 0.9284(14) 0.2149(5) 0.6373(4) 0.076(4) Uani 0.63(2) 1 d . U P A 2
H8D H 0.859135 0.243568 0.644856 0.114 Uiso 0.63(2) 1 calc R U P A 2
H8E H 0.941313 0.185840 0.679746 0.114 Uiso 0.63(2) 1 calc R U P A 2
H8F H 0.996822 0.244244 0.629900 0.114 Uiso 0.63(2) 1 calc R U P A 2
C9' C 0.8016(9) 0.1225(5) 0.5907(5) 0.059(2) Uani 0.63(2) 1 d . U P A 2
H9D H 0.733214 0.151237 0.600541 0.088 Uiso 0.63(2) 1 calc R U P A 2
H9E H 0.784189 0.091774 0.550225 0.088 Uiso 0.63(2) 1 calc R U P A 2
H9F H 0.820841 0.095362 0.633686 0.088 Uiso 0.63(2) 1 calc R U P A 2
C10' C 1.0114(12) 0.1250(9) 0.5563(8) 0.073(4) Uani 0.63(2) 1 d . U P A 2
H10D H 0.995455 0.097068 0.513335 0.110 Uiso 0.63(2) 1 calc R U P A 2
H10E H 1.080731 0.153352 0.548018 0.110 Uiso 0.63(2) 1 calc R U P A 2
H10F H 1.025222 0.094949 0.597863 0.110 Uiso 0.63(2) 1 calc R U P A 2
Li1 Li 0.4111(6) 0.5966(3) 0.3073(4) 0.0591(17) Uani 1 1 d . . . . .
O31 O 0.4060(5) 0.5907(2) 0.4225(2) 0.1155(15) Uani 1 1 d . U . . .
O32 O 0.2316(3) 0.6164(2) 0.3313(2) 0.0956(12) Uani 1 1 d . U . . .
C31 C 0.5040(11) 0.5918(6) 0.4686(4) 0.181(4) Uani 1 1 d . U . . .
H31A H 0.571229 0.571731 0.443783 0.271 Uiso 1 1 calc R U . . .
H31B H 0.521908 0.639198 0.482157 0.271 Uiso 1 1 calc R U . . .
H31C H 0.487191 0.565081 0.512193 0.271 Uiso 1 1 calc R U . . .
C32 C 0.3002(8) 0.6182(4) 0.4505(4) 0.136(2) Uani 1 1 d . U . . .
H32A H 0.307043 0.668624 0.454612 0.163 Uiso 1 1 calc R U . . .
H32B H 0.286338 0.599394 0.499351 0.163 Uiso 1 1 calc R U . . .
C33 C 0.2019(7) 0.6010(4) 0.4033(4) 0.118(2) Uani 1 1 d . U . . .
H33A H 0.183189 0.551654 0.407818 0.142 Uiso 1 1 calc R U . . .
H33B H 0.132083 0.627668 0.417552 0.142 Uiso 1 1 calc R U . . .
C34 C 0.1362(5) 0.6084(3) 0.2843(4) 0.116(2) Uani 1 1 d . U . . .
H34A H 0.160271 0.619541 0.234921 0.174 Uiso 1 1 calc R U . . .
H34B H 0.108609 0.560932 0.286068 0.174 Uiso 1 1 calc R U . . .
H34C H 0.073047 0.639306 0.298863 0.174 Uiso 1 1 calc R U . . .
O41 O 0.3769(3) 0.61187(15) 0.19423(17) 0.0741(9) Uani 1 1 d . . . . .
O42 O 0.4583(3) 0.69998(15) 0.29294(19) 0.0738(9) Uani 1 1 d . . . . .
C41 C 0.3752(7) 0.5614(3) 0.1388(3) 0.109(2) Uani 1 1 d . . . . .
H41A H 0.340754 0.519019 0.157526 0.164 Uiso 1 1 calc R U . . .
H41B H 0.328297 0.578030 0.097951 0.164 Uiso 1 1 calc R U . . .
H41C H 0.455246 0.552397 0.122856 0.164 Uiso 1 1 calc R U . . .
C42 C 0.4258(5) 0.6741(3) 0.1700(3) 0.0821(15) Uani 1 1 d . . . . .
H42A H 0.386930 0.689055 0.124768 0.099 Uiso 1 1 calc R U . . .
H42B H 0.510326 0.668212 0.160505 0.099 Uiso 1 1 calc R U . . .
C43 C 0.4079(5) 0.7264(2) 0.2281(3) 0.0803(15) Uani 1 1 d . . . . .
H43A H 0.446120 0.770123 0.214833 0.096 Uiso 1 1 calc R U . . .
H43B H 0.323404 0.735071 0.234915 0.096 Uiso 1 1 calc R U . . .
C44 C 0.4698(6) 0.7505(3) 0.3467(4) 0.104(2) Uani 1 1 d . . . . .
H44A H 0.504662 0.730167 0.390178 0.156 Uiso 1 1 calc R U . . .
H44B H 0.520129 0.787482 0.329167 0.156 Uiso 1 1 calc R U . . .
H44C H 0.392451 0.769039 0.358250 0.156 Uiso 1 1 calc R U . . .
O51 O 0.3998(3) 0.48450(16) 0.28955(18) 0.0749(9) Uani 1 1 d . . . . .
O52 O 0.5874(3) 0.56641(17) 0.3078(2) 0.0840(10) Uani 1 1 d . . . . .
C51 C 0.3029(5) 0.4433(3) 0.3109(3) 0.0923(18) Uani 1 1 d . . . . .
H51A H 0.229818 0.466556 0.297626 0.138 Uiso 1 1 calc R U . . .
H51B H 0.306669 0.398886 0.286386 0.138 Uiso 1 1 calc R U . . .
H51C H 0.305549 0.436338 0.363259 0.138 Uiso 1 1 calc R U . . .
C52 C 0.5099(5) 0.4550(3) 0.3065(3) 0.0794(14) Uani 1 1 d . . . . .
H52A H 0.515987 0.409375 0.283572 0.095 Uiso 1 1 calc R U . . .
H52B H 0.516875 0.448897 0.359451 0.095 Uiso 1 1 calc R U . . .
C53 C 0.6051(5) 0.4991(3) 0.2810(3) 0.0852(15) Uani 1 1 d . . . . .
H53A H 0.681266 0.481176 0.298361 0.102 Uiso 1 1 calc R U . . .
H53B H 0.605957 0.499727 0.227566 0.102 Uiso 1 1 calc R U . . .
C54 C 0.6840(5) 0.6118(3) 0.2983(5) 0.130(3) Uani 1 1 d . . . . .
H54A H 0.664625 0.656893 0.318196 0.195 Uiso 1 1 calc R U . . .
H54B H 0.752815 0.593375 0.323514 0.195 Uiso 1 1 calc R U . . .
H54C H 0.701004 0.616239 0.246729 0.195 Uiso 1 1 calc R U . . .
O61 O 0.3456(12) 0.2035(7) 0.4813(7) 0.291(5) Uani 1 1 d . U . . .
C62 C 0.4455(10) 0.1961(6) 0.4357(7) 0.190(4) Uani 1 1 d . U . . .
H62A H 0.518455 0.201953 0.464156 0.228 Uiso 1 1 calc R U . . .
H62B H 0.446248 0.149970 0.413392 0.228 Uiso 1 1 calc R U . . .
C63 C 0.4372(12) 0.2463(8) 0.3828(7) 0.200(5) Uani 1 1 d . U . . .
H63A H 0.425192 0.226182 0.334261 0.240 Uiso 1 1 calc R U . . .
H63B H 0.507114 0.276199 0.382408 0.240 Uiso 1 1 calc R U . . .
C64 C 0.3337(12) 0.2829(7) 0.4074(8) 0.208(5) Uani 1 1 d . U . . .
H64A H 0.353303 0.331816 0.415190 0.249 Uiso 1 1 calc R U . . .
H64B H 0.271737 0.280353 0.369958 0.249 Uiso 1 1 calc R U . . .
C65 C 0.2938(10) 0.2552(7) 0.4702(8) 0.175(4) Uani 1 1 d . U . . .
H65A H 0.306375 0.287705 0.510558 0.210 Uiso 1 1 calc R U . . .
H65B H 0.208912 0.245768 0.466066 0.210 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.624(5) . ?
B1 C11 1.625(5) . ?
B1 C21 1.642(5) . ?
B1 H1 1.15(4) . ?
F1 C22 1.363(4) . ?
F2 C23 1.367(4) . ?
C21 C22 1.383(5) . ?
C21 C23 1.390(5) 3_766 ?
C22 C23 1.384(5) . ?
C11 C16 1.394(5) . ?
C11 C12 1.407(4) . ?
C12 C13 1.391(5) . ?
C12 C2 1.480(5) . ?
C13 C14 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C15 C17 1.539(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.482(7) . ?
C17 C19 1.505(6) . ?
C17 C20 1.579(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 C6 1.400(5) . ?
C1 C2 1.411(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(5) . ?
C5 C7 1.542(5) . ?
C6 H6 0.9500 . ?
C7 C9 1.40(2) . ?
C7 C10' 1.484(14) . ?
C7 C8' 1.527(9) . ?
C7 C10 1.58(3) . ?
C7 C9' 1.585(10) . ?
C7 C8 1.612(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8' H8D 0.9800 . ?
C8' H8E 0.9800 . ?
C8' H8F 0.9800 . ?
C9' H9D 0.9800 . ?
C9' H9E 0.9800 . ?
C9' H9F 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
Li1 O52 2.100(8) . ?
Li1 O42 2.106(7) . ?
Li1 O31 2.137(8) . ?
Li1 O32 2.137(8) . ?
Li1 O41 2.149(8) . ?
Li1 O51 2.215(7) . ?
O31 C31 1.405(10) . ?
O31 C32 1.424(9) . ?
O32 C34 1.400(8) . ?
O32 C33 1.412(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.458(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O41 C42 1.412(5) . ?
O41 C41 1.422(6) . ?
O42 C44 1.407(6) . ?
O42 C43 1.424(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.498(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O51 C52 1.417(6) . ?
O51 C51 1.427(6) . ?
O52 C53 1.419(6) . ?
O52 C54 1.428(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.468(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O61 C65 1.188(13) . ?
O61 C62 1.432(13) . ?
C62 C63 1.388(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.458(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.363(15) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C11 98.7(3) . . ?
C1 B1 C21 112.9(3) . . ?
C11 B1 C21 117.3(3) . . ?
C1 B1 H1 109(2) . . ?
C11 B1 H1 109.8(19) . . ?
C21 B1 H1 108.9(19) . . ?
C22 C21 C23 111.4(3) . 3_766 ?
C22 C21 B1 126.1(3) . . ?
C23 C21 B1 122.5(3) 3_766 . ?
F1 C22 C21 119.3(3) . . ?
F1 C22 C23 116.2(3) . . ?
C21 C22 C23 124.4(3) . . ?
F2 C23 C22 116.8(3) . . ?
F2 C23 C21 119.0(3) . 3_766 ?
C22 C23 C21 124.2(3) . 3_766 ?
C16 C11 C12 117.2(3) . . ?
C16 C11 B1 132.1(3) . . ?
C12 C11 B1 110.3(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 C2 128.5(3) . . ?
C11 C12 C2 110.4(3) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 C17 121.7(3) . . ?
C16 C15 C17 120.4(3) . . ?
C11 C16 C15 123.2(3) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C19 114.4(5) . . ?
C18 C17 C15 109.2(4) . . ?
C19 C17 C15 113.2(4) . . ?
C18 C17 C20 107.6(6) . . ?
C19 C17 C20 103.2(4) . . ?
C15 C17 C20 108.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 B1 132.2(3) . . ?
C2 C1 B1 110.1(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C12 128.6(3) . . ?
C1 C2 C12 110.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C7 121.4(3) . . ?
C6 C5 C7 121.0(3) . . ?
C1 C6 C5 122.6(3) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C10' C7 C8' 112.2(7) . . ?
C9 C7 C5 113.5(10) . . ?
C10' C7 C5 109.9(6) . . ?
C8' C7 C5 111.1(4) . . ?
C9 C7 C10 114.9(16) . . ?
C5 C7 C10 105.7(10) . . ?
C10' C7 C9' 108.2(7) . . ?
C8' C7 C9' 104.7(5) . . ?
C5 C7 C9' 110.6(4) . . ?
C9 C7 C8 108.7(11) . . ?
C5 C7 C8 110.8(6) . . ?
C10 C7 C8 102.6(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8' H8D 109.5 . . ?
C7 C8' H8E 109.5 . . ?
H8D C8' H8E 109.5 . . ?
C7 C8' H8F 109.5 . . ?
H8D C8' H8F 109.5 . . ?
H8E C8' H8F 109.5 . . ?
C7 C9' H9D 109.5 . . ?
C7 C9' H9E 109.5 . . ?
H9D C9' H9E 109.5 . . ?
C7 C9' H9F 109.5 . . ?
H9D C9' H9F 109.5 . . ?
H9E C9' H9F 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O52 Li1 O42 91.3(3) . . ?
O52 Li1 O31 90.7(3) . . ?
O42 Li1 O31 100.7(3) . . ?
O52 Li1 O32 166.6(4) . . ?
O42 Li1 O32 95.8(3) . . ?
O31 Li1 O32 76.7(3) . . ?
O52 Li1 O41 102.2(3) . . ?
O42 Li1 O41 77.8(3) . . ?
O31 Li1 O41 167.0(4) . . ?
O32 Li1 O41 90.5(3) . . ?
O52 Li1 O51 77.2(3) . . ?
O42 Li1 O51 160.3(4) . . ?
O31 Li1 O51 95.4(3) . . ?
O32 Li1 O51 98.9(3) . . ?
O41 Li1 O51 89.0(3) . . ?
C31 O31 C32 116.7(6) . . ?
C31 O31 Li1 125.4(6) . . ?
C32 O31 Li1 111.8(5) . . ?
C34 O32 C33 111.9(5) . . ?
C34 O32 Li1 126.6(4) . . ?
C33 O32 Li1 113.3(5) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C33 110.4(5) . . ?
O31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
O31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O32 C33 C32 109.2(5) . . ?
O32 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O32 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O32 C34 H34A 109.5 . . ?
O32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 O41 C41 111.7(4) . . ?
C42 O41 Li1 111.0(4) . . ?
C41 O41 Li1 127.5(4) . . ?
C44 O42 C43 112.2(4) . . ?
C44 O42 Li1 127.2(4) . . ?
C43 O42 Li1 110.5(3) . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 C42 C43 107.5(4) . . ?
O41 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O41 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O42 C43 C42 107.6(4) . . ?
O42 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
O42 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O42 C44 H44A 109.5 . . ?
O42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 O51 C51 113.6(4) . . ?
C52 O51 Li1 108.5(3) . . ?
C51 O51 Li1 124.0(4) . . ?
C53 O52 C54 114.7(5) . . ?
C53 O52 Li1 113.4(4) . . ?
C54 O52 Li1 124.7(4) . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O51 C52 C53 110.5(4) . . ?
O51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O52 C53 C52 108.8(4) . . ?
O52 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
O52 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O52 C54 H54A 109.5 . . ?
O52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C65 O61 C62 112.5(13) . . ?
C63 C62 O61 107.1(10) . . ?
C63 C62 H62A 110.3 . . ?
O61 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
O61 C62 H62B 110.3 . . ?
H62A C62 H62B 108.6 . . ?
C62 C63 C64 100.2(10) . . ?
C62 C63 H63A 111.7 . . ?
C64 C63 H63A 111.7 . . ?
C62 C63 H63B 111.7 . . ?
C64 C63 H63B 111.7 . . ?
H63A C63 H63B 109.5 . . ?
C65 C64 C63 110.4(11) . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
O61 C65 C64 108.4(13) . . ?
O61 C65 H65A 110.0 . . ?
C64 C65 H65A 110.0 . . ?
O61 C65 H65B 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 C21 C22 -89.3(4) . . . . ?
C11 B1 C21 C22 24.5(5) . . . . ?
C1 B1 C21 C23 88.1(4) . . . 3_766 ?
C11 B1 C21 C23 -158.2(3) . . . 3_766 ?
C23 C21 C22 F1 -177.5(3) 3_766 . . . ?
B1 C21 C22 F1 0.2(5) . . . . ?
C23 C21 C22 C23 1.2(5) 3_766 . . . ?
B1 C21 C22 C23 178.9(3) . . . . ?
F1 C22 C23 F2 -1.9(5) . . . . ?
C21 C22 C23 F2 179.4(3) . . . . ?
F1 C22 C23 C21 177.3(3) . . . 3_766 ?
C21 C22 C23 C21 -1.4(6) . . . 3_766 ?
C1 B1 C11 C16 -173.2(3) . . . . ?
C21 B1 C11 C16 65.2(5) . . . . ?
C1 B1 C11 C12 -0.3(3) . . . . ?
C21 B1 C11 C12 -121.8(3) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
B1 C11 C12 C13 -175.3(3) . . . . ?
C16 C11 C12 C2 174.8(3) . . . . ?
B1 C11 C12 C2 0.7(4) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C2 C12 C13 C14 -173.8(3) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C13 C14 C15 C17 175.5(4) . . . . ?
C12 C11 C16 C15 0.0(5) . . . . ?
B1 C11 C16 C15 172.6(3) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C17 C15 C16 C11 -175.4(3) . . . . ?
C14 C15 C17 C18 -113.6(5) . . . . ?
C16 C15 C17 C18 62.5(6) . . . . ?
C14 C15 C17 C19 15.0(6) . . . . ?
C16 C15 C17 C19 -168.9(4) . . . . ?
C14 C15 C17 C20 129.2(5) . . . . ?
C16 C15 C17 C20 -54.8(5) . . . . ?
C11 B1 C1 C6 176.6(3) . . . . ?
C21 B1 C1 C6 -58.7(5) . . . . ?
C11 B1 C1 C2 -0.2(3) . . . . ?
C21 B1 C1 C2 124.4(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
B1 C1 C2 C3 177.9(3) . . . . ?
C6 C1 C2 C12 -176.7(3) . . . . ?
B1 C1 C2 C12 0.6(4) . . . . ?
C13 C12 C2 C3 -2.2(6) . . . . ?
C11 C12 C2 C3 -177.8(3) . . . . ?
C13 C12 C2 C1 174.8(3) . . . . ?
C11 C12 C2 C1 -0.9(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C12 C2 C3 C4 177.0(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C3 C4 C5 C7 -176.5(4) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
B1 C1 C6 C5 -177.1(3) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C7 C5 C6 C1 177.4(3) . . . . ?
C4 C5 C7 C9 -51.7(17) . . . . ?
C6 C5 C7 C9 130.6(17) . . . . ?
C4 C5 C7 C10' 99.5(8) . . . . ?
C6 C5 C7 C10' -78.2(8) . . . . ?
C4 C5 C7 C8' -135.7(7) . . . . ?
C6 C5 C7 C8' 46.6(8) . . . . ?
C4 C5 C7 C10 75.1(12) . . . . ?
C6 C5 C7 C10 -102.6(12) . . . . ?
C4 C5 C7 C9' -19.8(7) . . . . ?
C6 C5 C7 C9' 162.5(5) . . . . ?
C4 C5 C7 C8 -174.5(10) . . . . ?
C6 C5 C7 C8 7.9(10) . . . . ?
C31 O31 C32 C33 -168.2(7) . . . . ?
Li1 O31 C32 C33 37.6(7) . . . . ?
C34 O32 C33 C32 -173.1(6) . . . . ?
Li1 O32 C33 C32 36.1(7) . . . . ?
O31 C32 C33 O32 -48.3(9) . . . . ?
C41 O41 C42 C43 171.9(5) . . . . ?
Li1 O41 C42 C43 -39.2(5) . . . . ?
C44 O42 C43 C42 166.8(4) . . . . ?
Li1 O42 C43 C42 -45.0(5) . . . . ?
O41 C42 C43 O42 55.8(6) . . . . ?
C51 O51 C52 C53 178.2(4) . . . . ?
Li1 O51 C52 C53 -39.6(5) . . . . ?
C54 O52 C53 C52 169.1(5) . . . . ?
Li1 O52 C53 C52 -38.9(6) . . . . ?
O51 C52 C53 O52 52.6(6) . . . . ?
C65 O61 C62 C63 -11(2) . . . . ?
O61 C62 C63 C64 4.5(16) . . . . ?
C62 C63 C64 C65 2.1(17) . . . . ?
C62 O61 C65 C64 12(2) . . . . ?
C63 C64 C65 O61 -9(2) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.054

