# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_Compound_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H43 B F24 N3 Na O'
_chemical_formula_sum            'C45 H43 B F24 N3 Na O'
_chemical_formula_weight         1131.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   14.492(4)
_cell_length_b                   14.229(4)
_cell_length_c                   24.850(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.181(4)
_cell_angle_gamma                90
_cell_volume                     4989(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9060
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      31.3

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9889
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            11845
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_point_group_measured_fraction_full 0.771
_reflns_number_total             8832
_reflns_number_gt                7347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.564
_reflns_Friedel_fraction_max     0.557
_reflns_Friedel_fraction_full    0.556

_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       
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_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)+(0.0710P)²+9.6870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8832
_refine_ls_number_parameters     747
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.071
_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
C1 C 0.9677(4) 0.5061(4) 0.7576(2) 0.0178(11) Uani 1 1 d . . . . .
C2 C 0.9210(5) 0.5793(4) 0.7787(2) 0.0229(12) Uani 1 1 d . . . . .
H2 H 0.8536 0.5798 0.7703 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9689(4) 0.6504(4) 0.8111(2) 0.0227(12) Uani 1 1 d . . . . .
C4 C 1.0673(5) 0.6540(4) 0.8227(3) 0.0261(13) Uani 1 1 d . . . . .
H4 H 1.1007 0.7026 0.8452 0.031 Uiso 1 1 calc R U . . .
C5 C 1.1160(4) 0.5846(4) 0.8006(2) 0.0220(12) Uani 1 1 d . . . . .
C6 C 1.0671(4) 0.5125(4) 0.7689(2) 0.0219(12) Uani 1 1 d . . . . .
H6 H 1.1018 0.4659 0.7545 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9171(4) 0.7235(4) 0.8347(2) 0.0289(14) Uani 1 1 d D . . . .
C8 C 1.2224(4) 0.5892(5) 0.8130(3) 0.0276(13) Uani 1 1 d . . . . .
C9 C 0.8086(4) 0.4030(4) 0.7397(2) 0.0183(11) Uani 1 1 d . . . . .
C10 C 0.8089(4) 0.4008(4) 0.7964(2) 0.0207(12) Uani 1 1 d . . . . .
H10 H 0.8673 0.4100 0.8224 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7285(4) 0.3861(4) 0.8161(2) 0.0204(11) Uani 1 1 d . . . . .
C12 C 0.6410(4) 0.3736(4) 0.7801(3) 0.0225(12) Uani 1 1 d . . . . .
H12 H 0.5851 0.3647 0.7934 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6379(4) 0.3745(4) 0.7234(3) 0.0249(13) Uani 1 1 d . . . . .
C14 C 0.7194(4) 0.3897(4) 0.7045(2) 0.0213(12) Uani 1 1 d . . . . .
H14 H 0.7146 0.3911 0.6658 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7382(5) 0.3831(4) 0.8773(3) 0.0274(13) Uani 1 1 d . . . . .
C16 C 0.5471(4) 0.3554(5) 0.6851(2) 0.049(2) Uani 1 1 d D . . . .
C17 C 0.8846(4) 0.4504(4) 0.6547(2) 0.0196(12) Uani 1 1 d . . . . .
C18 C 0.8617(5) 0.3818(4) 0.6125(2) 0.0241(13) Uani 1 1 d . . . . .
H18 H 0.8655 0.3173 0.6226 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8342(5) 0.4052(5) 0.5574(3) 0.0301(14) Uani 1 1 d . . . . .
C20 C 0.8301(4) 0.4983(4) 0.5399(3) 0.0258(13) Uani 1 1 d . . . . .
H20 H 0.8122 0.5143 0.5018 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8534(4) 0.5671(4) 0.5805(2) 0.0206(11) Uani 1 1 d . . . . .
C22 C 0.8798(4) 0.5432(4) 0.6364(2) 0.0178(11) Uani 1 1 d . . . . .
H22 H 0.8951 0.5921 0.6630 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8153(5) 0.3288(5) 0.5152(3) 0.046(2) Uani 1 1 d D . . . .
C24 C 0.8498(5) 0.6677(4) 0.5622(2) 0.0245(13) Uani 1 1 d . . . . .
C25 C 0.9717(4) 0.3225(4) 0.7292(2) 0.0178(11) Uani 1 1 d . . . . .
C26 C 1.0412(4) 0.3055(4) 0.6997(2) 0.0223(12) Uani 1 1 d . . . . .
H26 H 1.0504 0.3507 0.6734 0.027 Uiso 1 1 calc R U . . .
C27 C 1.0984(4) 0.2243(4) 0.7073(3) 0.0230(12) Uani 1 1 d . . . . .
C28 C 1.0883(4) 0.1573(4) 0.7464(3) 0.0228(12) Uani 1 1 d . . . . .
H28 H 1.1267 0.1025 0.7520 0.027 Uiso 1 1 calc R U . . .
C29 C 1.0202(4) 0.1729(4) 0.7771(2) 0.0189(11) Uani 1 1 d . . . . .
C30 C 0.9629(4) 0.2528(4) 0.7681(2) 0.0191(11) Uani 1 1 d . . . . .
H30 H 0.9161 0.2606 0.7890 0.023 Uiso 1 1 calc R U . . .
C31 C 1.1711(5) 0.2129(5) 0.6739(3) 0.0343(16) Uani 1 1 d . . . . .
C32 C 1.0089(4) 0.1005(4) 0.8182(3) 0.0245(13) Uani 1 1 d . . . . .
C33 C 0.6711(6) 0.1510(5) 0.3876(3) 0.0367(16) Uani 1 1 d . . . . .
H33A H 0.7078 0.2091 0.3965 0.055 Uiso 1 1 calc R U . . .
H33B H 0.6223 0.1600 0.3535 0.055 Uiso 1 1 calc R U . . .
H33C H 0.7134 0.0997 0.3824 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5594(6) 0.2022(6) 0.4394(4) 0.0471(19) Uani 1 1 d . . . . .
H34A H 0.5361 0.1917 0.4730 0.071 Uiso 1 1 calc R U . . .
H34B H 0.5058 0.2022 0.4072 0.071 Uiso 1 1 calc R U . . .
H34C H 0.5920 0.2629 0.4420 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5758(5) 0.0367(5) 0.4214(3) 0.0351(16) Uani 1 1 d . . . . .
H35A H 0.6182 -0.0085 0.4086 0.042 Uiso 1 1 calc R U . . .
H35B H 0.5190 0.0455 0.3910 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5456(5) -0.0045(5) 0.4712(3) 0.0354(16) Uani 1 1 d . . . . .
H36A H 0.5080 0.0427 0.4862 0.042 Uiso 1 1 calc R U . . .
H36B H 0.5045 -0.0598 0.4593 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6641(8) -0.1237(6) 0.5016(4) 0.060(3) Uani 1 1 d . . . . .
H37A H 0.6845 -0.1188 0.4667 0.090 Uiso 1 1 calc R U . . .
H37B H 0.6144 -0.1716 0.4980 0.090 Uiso 1 1 calc R U . . .
H37C H 0.7182 -0.1415 0.5313 0.090 Uiso 1 1 calc R U . . .
C38 C 0.6037(5) -0.0343(6) 0.5700(3) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.5778 -0.0969 0.5759 0.054 Uiso 1 1 calc R U . . .
H38B H 0.5537 0.0129 0.5705 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6888(8) -0.0138(6) 0.6175(4) 0.063(3) Uani 1 1 d . . . . .
H39A H 0.6687 -0.0195 0.6528 0.076 Uiso 1 1 calc R U . . .
H39B H 0.7381 -0.0620 0.6174 0.076 Uiso 1 1 calc R U . . .
C40 C 0.6821(8) 0.1558(7) 0.6315(4) 0.064(3) Uani 1 1 d . . . . .
H40A H 0.6690 0.1435 0.6679 0.095 Uiso 1 1 calc R U . . .
H40B H 0.6223 0.1667 0.6045 0.095 Uiso 1 1 calc R U . . .
H40C H 0.7225 0.2115 0.6337 0.095 Uiso 1 1 calc R U . . .
C41 C 0.8260(8) 0.0752(9) 0.6556(4) 0.078(3) Uani 1 1 d . . . . .
H41A H 0.8171 0.0755 0.6935 0.117 Uiso 1 1 calc R U . . .
H41B H 0.8625 0.1307 0.6498 0.117 Uiso 1 1 calc R U . . .
H41C H 0.8605 0.0183 0.6496 0.117 Uiso 1 1 calc R U . . .
B1 B 0.9085(5) 0.4201(4) 0.7197(3) 0.0188(12) Uani 1 1 d . . . . .
N1 N 0.6252(4) 0.1273(3) 0.4335(2) 0.0266(11) Uani 1 1 d . . . . .
N2 N 0.6268(4) -0.0328(4) 0.5146(2) 0.0300(12) Uani 1 1 d . . . . .
N3 N 0.7292(4) 0.0768(4) 0.6149(2) 0.0299(12) Uani 1 1 d . . . . .
F1A F 0.8380(17) 0.752(2) 0.7989(9) 0.062(10) Uani 0.28(3) 1 d D U P A 1
F2A F 0.888(2) 0.6911(15) 0.8778(10) 0.052(9) Uani 0.28(3) 1 d D U P A 1
F3A F 0.9663(15) 0.7991(17) 0.8538(17) 0.068(12) Uani 0.28(3) 1 d D . P A 1
F1B F 0.8248(5) 0.7089(7) 0.8267(7) 0.073(5) Uani 0.72(3) 1 d D . P A 2
F2B F 0.9498(11) 0.7338(9) 0.8898(3) 0.085(6) Uani 0.72(3) 1 d D U P A 2
F3B F 0.9250(10) 0.8090(5) 0.8159(7) 0.070(5) Uani 0.72(3) 1 d D . P A 2
F4 F 1.2599(3) 0.6015(4) 0.86700(19) 0.0503(12) Uani 1 1 d . . . . .
F5 F 1.2533(3) 0.6605(3) 0.78688(19) 0.0394(10) Uani 1 1 d . . . . .
F6 F 1.2613(3) 0.5113(3) 0.7982(2) 0.0444(11) Uani 1 1 d . . . . .
F7 F 0.7958(4) 0.3147(4) 0.90112(19) 0.0669(16) Uani 1 1 d . . . . .
F8 F 0.7732(4) 0.4640(3) 0.90167(17) 0.0543(14) Uani 1 1 d . . . . .
F9 F 0.6565(3) 0.3701(3) 0.89254(18) 0.0442(11) Uani 1 1 d . . . . .
F10A F 0.5505(10) 0.3592(7) 0.6321(3) 0.0467(14) Uani 0.5 1 d D . P B 1
F11A F 0.5201(6) 0.2628(6) 0.6885(4) 0.0467(14) Uani 0.5 1 d D . P B 1
F12A F 0.4710(6) 0.3981(8) 0.6934(5) 0.0467(14) Uani 0.5 1 d D . P B 1
F10B F 0.5472(10) 0.3251(7) 0.6349(3) 0.0467(14) Uani 0.5 1 d D . P B 2
F11B F 0.4715(6) 0.3478(13) 0.7065(5) 0.080(4) Uani 0.5 1 d D U P B 2
F12B F 0.5138(10) 0.4436(7) 0.6681(6) 0.104(5) Uani 0.5 1 d D U P B 2
F13A F 0.7871(15) 0.3513(12) 0.4616(4) 0.0597(16) Uani 0.407(15) 1 d D . P C 1
F14A F 0.8909(10) 0.2693(10) 0.5181(6) 0.0597(16) Uani 0.407(15) 1 d D . P C 1
F15A F 0.7494(12) 0.2704(9) 0.5289(7) 0.0597(16) Uani 0.407(15) 1 d D . P C 1
F13B F 0.7587(9) 0.3604(8) 0.4674(4) 0.0597(16) Uani 0.593(15) 1 d D . P C 2
F14B F 0.8962(7) 0.2967(7) 0.5018(4) 0.0597(16) Uani 0.593(15) 1 d D . P C 2
F15B F 0.7753(10) 0.2506(6) 0.5293(5) 0.0597(16) Uani 0.593(15) 1 d D . P C 2
F16 F 0.8442(3) 0.7295(2) 0.60156(15) 0.0319(9) Uani 1 1 d . . . . .
F17 F 0.9291(4) 0.6922(3) 0.5448(2) 0.0506(12) Uani 1 1 d . . . . .
F18 F 0.7772(3) 0.6853(3) 0.51914(18) 0.0490(12) Uani 1 1 d . . . . .
F19 F 1.2420(4) 0.2746(5) 0.6880(3) 0.084(2) Uani 1 1 d . . . . .
F20 F 1.1360(4) 0.2283(4) 0.6204(2) 0.0704(17) Uani 1 1 d . . . . .
F21 F 1.2100(4) 0.1283(3) 0.6787(2) 0.0633(16) Uani 1 1 d . . . . .
F22 F 0.9729(3) 0.0196(2) 0.79468(18) 0.0401(10) Uani 1 1 d . . . . .
F23 F 0.9536(3) 0.1276(3) 0.85173(16) 0.0305(8) Uani 1 1 d . . . . .
F24 F 1.0933(3) 0.0774(3) 0.85180(19) 0.0438(11) Uani 1 1 d . . . . .
Na1 Na 0.74660(16) 0.09023(17) 0.51833(10) 0.0269(5) Uani 1 1 d . . . . .
O1 O 0.8870(5) 0.0383(5) 0.5041(3) 0.081(3) Uani 1 1 d D . . . .
C42A C 0.9281(10) 0.0630(11) 0.4570(5) 0.057(3) Uani 0.647(12) 1 d D . P D 1
H42A H 0.9184 0.1302 0.4470 0.069 Uiso 0.647(12) 1 calc R U P D 1
H42B H 0.9020 0.0236 0.4242 0.069 Uiso 0.647(12) 1 calc R U P D 1
C43A C 1.0302(12) 0.0413(17) 0.4813(8) 0.078(6) Uani 0.647(12) 1 d . . P D 1
H43A H 1.0630 0.0235 0.4519 0.094 Uiso 0.647(12) 1 calc R U P D 1
H43B H 1.0628 0.0964 0.5014 0.094 Uiso 0.647(12) 1 calc R U P D 1
C44A C 1.0296(17) -0.0361(18) 0.5186(11) 0.096(7) Uani 0.647(12) 1 d . U P D 1
H44A H 1.0599 -0.0180 0.5570 0.115 Uiso 0.647(12) 1 calc R U P D 1
H44B H 1.0636 -0.0909 0.5080 0.115 Uiso 0.647(12) 1 calc R U P D 1
C45A C 0.9237(12) -0.0590(9) 0.5130(10) 0.087(7) Uani 0.647(12) 1 d D . P D 1
H45A H 0.8982 -0.1003 0.4810 0.104 Uiso 0.647(12) 1 calc R U P D 1
H45B H 0.9114 -0.0873 0.5471 0.104 Uiso 0.647(12) 1 calc R U P D 1
C42B C 0.9340(18) -0.001(2) 0.4638(9) 0.057(3) Uani 0.353(12) 1 d D . P D 2
H42C H 0.8988 -0.0575 0.4468 0.069 Uiso 0.353(12) 1 calc R U P D 2
H42D H 0.9341 0.0452 0.4342 0.069 Uiso 0.353(12) 1 calc R U P D 2
C43B C 1.029(2) -0.027(3) 0.4890(13) 0.052(7) Uani 0.353(12) 1 d . U P D 2
H43C H 1.0673 -0.0325 0.4609 0.063 Uiso 0.353(12) 1 calc R U P D 2
H43D H 1.0307 -0.0876 0.5086 0.063 Uiso 0.353(12) 1 calc R U P D 2
C44B C 1.0662(14) 0.0527(19) 0.5296(11) 0.046(6) Uani 0.353(12) 1 d . . P D 2
H44C H 1.1166 0.0314 0.5612 0.055 Uiso 0.353(12) 1 calc R U P D 2
H44D H 1.0885 0.1073 0.5114 0.055 Uiso 0.353(12) 1 calc R U P D 2
C45B C 0.9755(13) 0.072(2) 0.5457(10) 0.057(7) Uani 0.353(12) 1 d D U P D 2
H45C H 0.9701 0.1402 0.5512 0.068 Uiso 0.353(12) 1 calc R U P D 2
H45D H 0.9774 0.0408 0.5817 0.068 Uiso 0.353(12) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.407(8) . ?
C1 C2 1.408(8) . ?
C1 B1 1.659(8) . ?
C2 C3 1.377(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(9) . ?
C3 C7 1.481(8) . ?
C4 C5 1.398(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 C8 1.504(8) . ?
C6 H6 0.9500 . ?
C7 F3A 1.317(11) . ?
C7 F3B 1.318(8) . ?
C7 F1B 1.322(8) . ?
C7 F2A 1.323(11) . ?
C7 F1A 1.344(11) . ?
C7 F2B 1.351(8) . ?
C8 F6 1.333(8) . ?
C8 F5 1.335(7) . ?
C8 F4 1.340(7) . ?
C9 C14 1.398(8) . ?
C9 C10 1.409(8) . ?
C9 B1 1.652(9) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(8) . ?
C11 C15 1.495(8) . ?
C12 C13 1.399(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(8) . ?
C13 C16 1.463(8) . ?
C14 H14 0.9500 . ?
C15 F7 1.330(8) . ?
C15 F9 1.336(7) . ?
C15 F8 1.345(7) . ?
C16 F12A 1.316(6) . ?
C16 F10B 1.320(6) . ?
C16 F11B 1.325(6) . ?
C16 F10A 1.332(6) . ?
C16 F12B 1.376(6) . ?
C16 F11A 1.381(6) . ?
C17 C22 1.393(7) . ?
C17 C18 1.415(8) . ?
C17 B1 1.632(8) . ?
C18 C19 1.377(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(9) . ?
C19 C23 1.491(9) . ?
C20 C21 1.391(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(7) . ?
C21 C24 1.500(8) . ?
C22 H22 0.9500 . ?
C23 F15B 1.339(10) . ?
C23 F13A 1.339(11) . ?
C23 F13B 1.357(10) . ?
C23 F15A 1.366(11) . ?
C23 F14B 1.369(10) . ?
C23 F14A 1.374(11) . ?
C24 F16 1.332(7) . ?
C24 F18 1.342(7) . ?
C24 F17 1.362(8) . ?
C25 C26 1.393(8) . ?
C25 C30 1.412(8) . ?
C25 B1 1.651(8) . ?
C26 C27 1.409(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(8) . ?
C27 C31 1.490(9) . ?
C28 C29 1.397(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(8) . ?
C29 C32 1.485(8) . ?
C30 H30 0.9500 . ?
C31 F21 1.323(8) . ?
C31 F20 1.328(8) . ?
C31 F19 1.336(9) . ?
C32 F23 1.339(7) . ?
C32 F22 1.341(7) . ?
C32 F24 1.355(7) . ?
C33 N1 1.486(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N1 1.459(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N1 1.472(8) . ?
C35 C36 1.520(10) . ?
C35 Na1 3.128(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N2 1.461(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N2 1.465(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N2 1.489(9) . ?
C38 C39 1.528(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.425(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N3 1.425(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.532(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N1 Na1 2.475(6) . ?
N2 Na1 2.452(6) . ?
N3 Na1 2.476(6) . ?
F15A Na1 2.577(14) . ?
F15B Na1 2.324(9) . ?
Na1 O1 2.266(7) . ?
O1 C42B 1.448(12) . ?
O1 C42A 1.472(10) . ?
O1 C45A 1.482(10) . ?
O1 C45B 1.528(12) . ?
C42A C43A 1.50(2) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.44(3) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.54(3) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C42B C43B 1.42(4) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.53(4) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.48(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 115.8(5) . . ?
C6 C1 B1 122.3(5) . . ?
C2 C1 B1 121.8(5) . . ?
C3 C2 C1 122.7(6) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 C7 120.9(5) . . ?
C4 C3 C7 118.7(5) . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 C8 121.1(6) . . ?
C4 C5 C8 118.4(5) . . ?
C5 C6 C1 121.9(6) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
F3B C7 F1B 105.0(8) . . ?
F3A C7 F2A 103.9(17) . . ?
F3A C7 F1A 107.4(17) . . ?
F2A C7 F1A 105.0(16) . . ?
F3B C7 F2B 102.8(8) . . ?
F1B C7 F2B 106.3(9) . . ?
F3A C7 C3 115.8(10) . . ?
F3B C7 C3 114.5(6) . . ?
F1B C7 C3 114.6(5) . . ?
F2A C7 C3 111.2(9) . . ?
F1A C7 C3 112.6(9) . . ?
F2B C7 C3 112.7(6) . . ?
F6 C8 F5 106.8(6) . . ?
F6 C8 F4 106.5(5) . . ?
F5 C8 F4 106.4(5) . . ?
F6 C8 C5 112.7(5) . . ?
F5 C8 C5 112.1(5) . . ?
F4 C8 C5 111.9(6) . . ?
C14 C9 C10 114.4(5) . . ?
C14 C9 B1 125.5(5) . . ?
C10 C9 B1 120.1(5) . . ?
C11 C10 C9 123.3(5) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 C15 118.3(5) . . ?
C12 C11 C15 120.9(6) . . ?
C11 C12 C13 117.6(6) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 C16 121.3(5) . . ?
C12 C13 C16 118.1(5) . . ?
C13 C14 C9 123.2(5) . . ?
C13 C14 H14 118.4 . . ?
C9 C14 H14 118.4 . . ?
F7 C15 F9 106.3(5) . . ?
F7 C15 F8 107.0(6) . . ?
F9 C15 F8 105.0(5) . . ?
F7 C15 C11 112.1(5) . . ?
F9 C15 C11 114.0(5) . . ?
F8 C15 C11 111.8(5) . . ?
F10B C16 F11B 122.1(10) . . ?
F12A C16 F10A 110.9(9) . . ?
F10B C16 F12B 94.7(10) . . ?
F11B C16 F12B 86.2(10) . . ?
F12A C16 F11A 99.9(8) . . ?
F10A C16 F11A 100.0(8) . . ?
F12A C16 C13 118.3(7) . . ?
F10B C16 C13 118.7(7) . . ?
F11B C16 C13 117.2(7) . . ?
F10A C16 C13 113.9(8) . . ?
F12B C16 C13 103.3(7) . . ?
F11A C16 C13 111.3(6) . . ?
C22 C17 C18 115.2(5) . . ?
C22 C17 B1 123.8(5) . . ?
C18 C17 B1 120.9(5) . . ?
C19 C18 C17 122.4(6) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 C23 119.2(6) . . ?
C20 C19 C23 119.1(6) . . ?
C21 C20 C19 117.2(6) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 C24 117.6(5) . . ?
C22 C21 C24 121.2(5) . . ?
C17 C22 C21 122.5(5) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
F15B C23 F13B 107.1(9) . . ?
F13A C23 F15A 108.7(12) . . ?
F15B C23 F14B 103.5(7) . . ?
F13B C23 F14B 106.1(8) . . ?
F13A C23 F14A 105.0(10) . . ?
F15A C23 F14A 101.9(10) . . ?
F15B C23 C19 116.3(7) . . ?
F13A C23 C19 119.3(9) . . ?
F13B C23 C19 110.6(7) . . ?
F15A C23 C19 107.2(9) . . ?
F14B C23 C19 112.5(7) . . ?
F14A C23 C19 113.3(7) . . ?
F16 C24 F18 107.1(5) . . ?
F16 C24 F17 105.1(5) . . ?
F18 C24 F17 105.4(5) . . ?
F16 C24 C21 114.2(5) . . ?
F18 C24 C21 112.8(5) . . ?
F17 C24 C21 111.5(5) . . ?
C26 C25 C30 115.3(5) . . ?
C26 C25 B1 121.0(5) . . ?
C30 C25 B1 123.7(5) . . ?
C25 C26 C27 123.1(5) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 C31 120.9(5) . . ?
C26 C27 C31 119.0(5) . . ?
C27 C28 C29 118.2(5) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 C32 121.4(5) . . ?
C28 C29 C32 117.9(5) . . ?
C29 C30 C25 122.6(5) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
F21 C31 F20 107.3(6) . . ?
F21 C31 F19 106.8(6) . . ?
F20 C31 F19 104.5(6) . . ?
F21 C31 C27 112.9(6) . . ?
F20 C31 C27 112.3(6) . . ?
F19 C31 C27 112.4(6) . . ?
F23 C32 F22 106.8(5) . . ?
F23 C32 F24 105.7(5) . . ?
F22 C32 F24 105.6(5) . . ?
F23 C32 C29 113.8(5) . . ?
F22 C32 C29 112.9(5) . . ?
F24 C32 C29 111.5(5) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 112.9(6) . . ?
N1 C35 Na1 50.7(3) . . ?
C36 C35 Na1 78.0(4) . . ?
N1 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
Na1 C35 H35A 88.0 . . ?
N1 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
Na1 C35 H35B 158.5 . . ?
H35A C35 H35B 107.8 . . ?
N2 C36 C35 111.9(6) . . ?
N2 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N2 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 113.5(7) . . ?
N2 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
N2 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
N3 C39 C38 113.9(7) . . ?
N3 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
N3 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 B1 C25 110.4(5) . . ?
C17 B1 C9 109.5(5) . . ?
C25 B1 C9 109.2(5) . . ?
C17 B1 C1 109.5(4) . . ?
C25 B1 C1 110.0(5) . . ?
C9 B1 C1 108.2(5) . . ?
C34 N1 C35 111.2(6) . . ?
C34 N1 C33 109.1(6) . . ?
C35 N1 C33 108.9(5) . . ?
C34 N1 Na1 115.1(5) . . ?
C35 N1 Na1 101.9(4) . . ?
C33 N1 Na1 110.3(4) . . ?
C36 N2 C37 110.8(7) . . ?
C36 N2 C38 111.9(6) . . ?
C37 N2 C38 111.3(6) . . ?
C36 N2 Na1 106.0(4) . . ?
C37 N2 Na1 110.2(5) . . ?
C38 N2 Na1 106.4(4) . . ?
C39 N3 C40 118.1(8) . . ?
C39 N3 C41 106.3(7) . . ?
C40 N3 C41 104.3(8) . . ?
C39 N3 Na1 104.3(5) . . ?
C40 N3 Na1 112.5(5) . . ?
C41 N3 Na1 111.2(6) . . ?
C23 F15A Na1 125.1(11) . . ?
C23 F15B Na1 149.5(8) . . ?
O1 Na1 F15B 101.3(4) . . ?
O1 Na1 N2 114.5(3) . . ?
F15B Na1 N2 144.2(4) . . ?
O1 Na1 N1 115.2(3) . . ?
F15B Na1 N1 88.0(3) . . ?
N2 Na1 N1 76.12(18) . . ?
O1 Na1 N3 114.8(3) . . ?
F15B Na1 N3 90.9(3) . . ?
N2 Na1 N3 75.8(2) . . ?
N1 Na1 N3 129.2(2) . . ?
O1 Na1 F15A 110.3(4) . . ?
N2 Na1 F15A 135.2(4) . . ?
N1 Na1 F15A 82.3(4) . . ?
N3 Na1 F15A 88.9(4) . . ?
O1 Na1 C35 112.4(3) . . ?
F15B Na1 C35 114.7(4) . . ?
N2 Na1 C35 50.80(18) . . ?
N1 Na1 C35 27.41(17) . . ?
N3 Na1 C35 119.3(2) . . ?
F15A Na1 C35 108.2(4) . . ?
C42A O1 C45A 98.3(10) . . ?
C42B O1 C45B 97.7(15) . . ?
C42B O1 Na1 144.6(12) . . ?
C42A O1 Na1 125.9(7) . . ?
C45A O1 Na1 125.9(8) . . ?
C45B O1 Na1 116.0(11) . . ?
O1 C42A C43A 100.0(11) . . ?
O1 C42A H42A 111.8 . . ?
C43A C42A H42A 111.8 . . ?
O1 C42A H42B 111.8 . . ?
C43A C42A H42B 111.8 . . ?
H42A C42A H42B 109.5 . . ?
C44A C43A C42A 105.4(16) . . ?
C44A C43A H43A 110.7 . . ?
C42A C43A H43A 110.7 . . ?
C44A C43A H43B 110.7 . . ?
C42A C43A H43B 110.7 . . ?
H43A C43A H43B 108.8 . . ?
C43A C44A C45A 104.8(16) . . ?
C43A C44A H44A 110.8 . . ?
C45A C44A H44A 110.8 . . ?
C43A C44A H44B 110.8 . . ?
C45A C44A H44B 110.8 . . ?
H44A C44A H44B 108.9 . . ?
O1 C45A C44A 97.6(13) . . ?
O1 C45A H45A 112.2 . . ?
C44A C45A H45A 112.2 . . ?
O1 C45A H45B 112.2 . . ?
C44A C45A H45B 112.2 . . ?
H45A C45A H45B 109.8 . . ?
C43B C42B O1 110.9(19) . . ?
C43B C42B H42C 109.5 . . ?
O1 C42B H42C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
O1 C42B H42D 109.5 . . ?
H42C C42B H42D 108.0 . . ?
C42B C43B C44B 105(2) . . ?
C42B C43B H43C 110.7 . . ?
C44B C43B H43C 110.7 . . ?
C42B C43B H43D 110.7 . . ?
C44B C43B H43D 110.7 . . ?
H43C C43B H43D 108.8 . . ?
C45B C44B C43B 96.4(18) . . ?
C45B C44B H44C 112.5 . . ?
C43B C44B H44C 112.5 . . ?
C45B C44B H44D 112.5 . . ?
C43B C44B H44D 112.5 . . ?
H44C C44B H44D 110.0 . . ?
C44B C45B O1 114.8(18) . . ?
C44B C45B H45C 108.6 . . ?
O1 C45B H45C 108.6 . . ?
C44B C45B H45D 108.6 . . ?
O1 C45B H45D 108.6 . . ?
H45C C45B H45D 107.5 . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 987718'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_2b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H42 N6 Na, C32 H12 B F24'
_chemical_formula_sum            'C50 H54 B F24 N6 Na'
_chemical_formula_weight         1228.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   43.057(2)
_cell_length_b                   12.6237(6)
_cell_length_c                   21.2793(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.930(7)
_cell_angle_gamma                90
_cell_volume                     11356.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31687
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            50872
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10019
_reflns_number_gt                5384
_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       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
Positional disorder of the [BArF]⁻⁻ anion and one of the macrocycle rings 
was severe. This required the use of a lot of restraints resulting in high 
weighted R-factors. Other indicators of data quality such as the standard 
uncertainties on the unit cell lengths and the C--C bond lengths were 
acceptable.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1304P)²+32.0947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10019
_refine_ls_number_parameters     727
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.2346
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.104
_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
C1 C 0.15383(12) 0.2643(4) 0.6533(2) 0.0216(11) Uani 1 1 d . . . . .
C2 C 0.18429(12) 0.2232(4) 0.6593(2) 0.0272(12) Uani 1 1 d . . . . .
H2 H 0.1872 0.1592 0.6376 0.033 Uiso 1 1 calc R U . . .
C3 C 0.21060(12) 0.2718(4) 0.6956(3) 0.0304(13) Uani 1 1 d . . . . .
C4 C 0.20734(12) 0.3654(4) 0.7276(2) 0.0276(12) Uani 1 1 d . . . . .
H4 H 0.2253 0.3998 0.7518 0.033 Uiso 1 1 calc R U . . .
C5 C 0.17742(12) 0.4078(4) 0.7236(2) 0.0228(11) Uani 1 1 d . . . . .
C6 C 0.15156(12) 0.3587(4) 0.6872(2) 0.0226(11) Uani 1 1 d . . . . .
H6 H 0.1313 0.3900 0.6849 0.027 Uiso 1 1 calc R U . . .
C7 C 0.24235(13) 0.2224(6) 0.6988(3) 0.0455(18) Uani 1 1 d . . . . .
C8 C 0.17403(12) 0.5074(4) 0.7592(2) 0.0257(12) Uani 1 1 d . . . . .
C9 C 0.12733(11) 0.2792(4) 0.5359(2) 0.0191(11) Uani 1 1 d . . . . .
C10 C 0.14563(11) 0.2359(4) 0.4949(2) 0.0210(11) Uani 1 1 d . . . . .
H10 H 0.1541 0.1668 0.5036 0.025 Uiso 1 1 calc R U . . .
C11 C 0.15190(12) 0.2901(4) 0.4416(2) 0.0233(11) Uani 1 1 d . . . . .
C12 C 0.14052(11) 0.3912(4) 0.4279(2) 0.0244(12) Uani 1 1 d . . . . .
H12 H 0.1447 0.4287 0.3917 0.029 Uiso 1 1 calc R U . . .
C13 C 0.12260(12) 0.4366(4) 0.4689(2) 0.0236(11) Uani 1 1 d . . . . .
C14 C 0.11649(12) 0.3819(4) 0.5210(2) 0.0232(11) Uani 1 1 d . . . . .
H14 H 0.1043 0.4155 0.5482 0.028 Uiso 1 1 calc R U . . .
C15 C 0.17125(13) 0.2362(4) 0.3999(3) 0.0327(13) Uani 1 1 d . . . . .
C16 C 0.10893(14) 0.5435(4) 0.4544(3) 0.0352(14) Uani 1 1 d . . . . .
C17 C 0.12346(11) 0.0898(4) 0.5933(2) 0.0211(11) Uani 1 1 d . . . . .
C18 C 0.13687(13) 0.0174(4) 0.6399(3) 0.0306(13) Uani 1 1 d . . . . .
H18 H 0.1482 0.0433 0.6796 0.037 Uiso 1 1 calc R U . . .
C19 C 0.13435(14) -0.0923(4) 0.6304(3) 0.0359(15) Uani 1 1 d . . . . .
C20 C 0.11790(14) -0.1330(4) 0.5734(3) 0.0392(15) Uani 1 1 d . . . . .
H20 H 0.1162 -0.2074 0.5668 0.047 Uiso 1 1 calc R U . . .
C21 C 0.10405(13) -0.0634(4) 0.5261(3) 0.0310(13) Uani 1 1 d . . . . .
C22 C 0.10688(12) 0.0450(4) 0.5364(3) 0.0268(12) Uani 1 1 d . . . . .
H22 H 0.0971 0.0912 0.5033 0.032 Uiso 1 1 calc R U . . .
C23 C 0.14935(14) -0.1645(4) 0.6806(3) 0.0517(18) Uani 1 1 d D . . . .
C24 C 0.08603(17) -0.1020(5) 0.4629(3) 0.0493(18) Uani 1 1 d . . . . .
C25 C 0.08987(11) 0.2447(3) 0.6238(2) 0.0183(10) Uani 1 1 d . . . . .
C26 C 0.06216(11) 0.2636(4) 0.5798(2) 0.0217(11) Uani 1 1 d . . . . .
H26 H 0.0630 0.2645 0.5355 0.026 Uiso 1 1 calc R U . . .
C27 C 0.03305(12) 0.2813(4) 0.5982(2) 0.0234(11) Uani 1 1 d . . . . .
C28 C 0.03101(12) 0.2806(4) 0.6623(2) 0.0233(11) Uani 1 1 d . . . . .
H28 H 0.0114 0.2929 0.6752 0.028 Uiso 1 1 calc R U . . .
C29 C 0.05808(12) 0.2615(4) 0.7073(2) 0.0214(11) Uani 1 1 d . . . . .
C30 C 0.08685(11) 0.2424(4) 0.6881(2) 0.0213(11) Uani 1 1 d . . . . .
H30 H 0.1050 0.2274 0.7198 0.026 Uiso 1 1 calc R U . . .
C31 C 0.00453(13) 0.3001(5) 0.5482(3) 0.0344(14) Uani 1 1 d . . . . .
C32 C 0.05602(12) 0.2612(4) 0.7766(3) 0.0269(12) Uani 1 1 d . . . . .
C33 C 0.01693(17) 0.4362(5) 0.1633(3) 0.0511(18) Uani 1 1 d . . . . .
H33A H 0.0313 0.4810 0.1443 0.077 Uiso 1 1 calc R U . . .
H33B H 0.0087 0.4766 0.1959 0.077 Uiso 1 1 calc R U . . .
H33C H -0.0007 0.4132 0.1300 0.077 Uiso 1 1 calc R U . . .
C34A C 0.0639(3) 0.3752(13) 0.2342(5) 0.0353(8) Uani 0.409(9) 1 d D . P A 1
H34A H 0.0666 0.4530 0.2320 0.042 Uiso 0.409(9) 1 calc R U P A 1
H34B H 0.0819 0.3410 0.2194 0.042 Uiso 0.409(9) 1 calc R U P A 1
C35A C 0.0635(4) 0.3418(8) 0.3035(6) 0.0353(8) Uani 0.409(9) 1 d D . P A 1
H35A H 0.0845 0.3577 0.3298 0.042 Uiso 0.409(9) 1 calc R U P A 1
H35B H 0.0478 0.3866 0.3197 0.042 Uiso 0.409(9) 1 calc R U P A 1
C34B C 0.0578(2) 0.3805(8) 0.2479(4) 0.0353(8) Uani 0.591(9) 1 d D . P A 2
H34C H 0.0468 0.4228 0.2761 0.042 Uiso 0.591(9) 1 calc R U P A 2
H34D H 0.0726 0.4286 0.2315 0.042 Uiso 0.591(9) 1 calc R U P A 2
C35B C 0.0775(2) 0.2943(7) 0.2890(5) 0.0353(8) Uani 0.591(9) 1 d D . P A 2
H35C H 0.0896 0.2525 0.2625 0.042 Uiso 0.591(9) 1 calc R U P A 2
H35D H 0.0926 0.3274 0.3244 0.042 Uiso 0.591(9) 1 calc R U P A 2
C36 C 0.05630(15) 0.2291(5) 0.3830(3) 0.0439(16) Uani 1 1 d . . . . .
H36A H 0.0449 0.1677 0.3954 0.066 Uiso 1 1 calc R U . . .
H36B H 0.0461 0.2943 0.3938 0.066 Uiso 1 1 calc R U . . .
H36C H 0.0783 0.2273 0.4061 0.066 Uiso 1 1 calc R U . . .
C37A C 0.0785(3) 0.1582(10) 0.2956(7) 0.0353(8) Uani 0.403(8) 1 d D . P A 1
H37A H 0.0919 0.1239 0.3331 0.042 Uiso 0.403(8) 1 calc R U P A 1
H37B H 0.0922 0.1974 0.2711 0.042 Uiso 0.403(8) 1 calc R U P A 1
C38A C 0.0576(3) 0.0760(10) 0.2529(6) 0.0353(8) Uani 0.403(8) 1 d D . P A 1
H38A H 0.0721 0.0238 0.2392 0.042 Uiso 0.403(8) 1 calc R U P A 1
H38B H 0.0455 0.0377 0.2810 0.042 Uiso 0.403(8) 1 calc R U P A 1
C37B C 0.0651(3) 0.1109(7) 0.2982(4) 0.0353(8) Uani 0.597(8) 1 d D . P A 2
H37C H 0.0867 0.0974 0.3224 0.042 Uiso 0.597(8) 1 calc R U P A 2
H37D H 0.0508 0.0613 0.3149 0.042 Uiso 0.597(8) 1 calc R U P A 2
C38B C 0.06469(19) 0.0809(8) 0.2276(4) 0.0353(8) Uani 0.597(8) 1 d D . P A 2
H38C H 0.0811 0.1208 0.2108 0.042 Uiso 0.597(8) 1 calc R U P A 2
H38D H 0.0687 0.0041 0.2238 0.042 Uiso 0.597(8) 1 calc R U P A 2
C39 C 0.01697(15) 0.0122(4) 0.1658(3) 0.0425(15) Uani 1 1 d . . . . .
H39A H 0.0303 -0.0277 0.1415 0.064 Uiso 1 1 calc R U . . .
H39B H -0.0027 0.0326 0.1372 0.064 Uiso 1 1 calc R U . . .
H39C H 0.0121 -0.0321 0.2005 0.064 Uiso 1 1 calc R U . . .
C40A C 0.0524(3) 0.1737(9) 0.1573(8) 0.0353(8) Uani 0.386(9) 1 d D . P A 1
H40A H 0.0560 0.1350 0.1189 0.042 Uiso 0.386(9) 1 calc R U P A 1
H40B H 0.0732 0.1893 0.1844 0.042 Uiso 0.386(9) 1 calc R U P A 1
C41A C 0.0350(4) 0.2776(10) 0.1369(5) 0.0353(8) Uani 0.386(9) 1 d D . P A 1
H41A H 0.0459 0.3162 0.1069 0.042 Uiso 0.386(9) 1 calc R U P A 1
H41B H 0.0131 0.2622 0.1145 0.042 Uiso 0.386(9) 1 calc R U P A 1
C40B C 0.0353(3) 0.1707(6) 0.1337(4) 0.0353(8) Uani 0.614(9) 1 d D . P A 2
H40C H 0.0137 0.1795 0.1085 0.042 Uiso 0.614(9) 1 calc R U P A 2
H40D H 0.0478 0.1309 0.1070 0.042 Uiso 0.614(9) 1 calc R U P A 2
C41B C 0.0502(2) 0.2801(6) 0.1486(5) 0.0353(8) Uani 0.614(9) 1 d D . P A 2
H41C H 0.0728 0.2714 0.1683 0.042 Uiso 0.614(9) 1 calc R U P A 2
H41D H 0.0491 0.3198 0.1081 0.042 Uiso 0.614(9) 1 calc R U P A 2
C42 C 0.23359(18) 0.0970(5) 0.1131(3) 0.0517(18) Uani 1 1 d . . . . .
H42A H 0.2226 0.1614 0.1224 0.078 Uiso 1 1 calc R U . . .
H42B H 0.2561 0.1024 0.1324 0.078 Uiso 1 1 calc R U . . .
H42C H 0.2244 0.0355 0.1309 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2472(2) -0.0105(5) 0.0275(4) 0.071(2) Uani 1 1 d . . . . .
H43A H 0.2543 -0.0521 0.0671 0.085 Uiso 1 1 calc R U . . .
H43B H 0.2320 -0.0549 -0.0020 0.085 Uiso 1 1 calc R U . . .
C44 C 0.2743(2) 0.0095(6) -0.0019(4) 0.068(2) Uani 1 1 d . . . . .
H44A H 0.2806 -0.0587 -0.0187 0.081 Uiso 1 1 calc R U . . .
H44B H 0.2920 0.0325 0.0322 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2483(2) 0.0538(6) -0.1098(4) 0.071(2) Uani 1 1 d . . . . .
H45A H 0.2392 -0.0149 -0.1001 0.085 Uiso 1 1 calc R U . . .
H45B H 0.2598 0.0417 -0.1454 0.085 Uiso 1 1 calc R U . . .
C46 C 0.30257(17) 0.1063(6) -0.0688(4) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.3007 0.1569 -0.1043 0.092 Uiso 1 1 calc R U . . .
H46B H 0.3113 0.0395 -0.0812 0.092 Uiso 1 1 calc R U . . .
H46C H 0.3166 0.1353 -0.0312 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2223(2) 0.1274(7) -0.1320(3) 0.073(2) Uani 1 1 d . . . . .
H47A H 0.2067 0.0905 -0.1649 0.088 Uiso 1 1 calc R U . . .
H47B H 0.2308 0.1874 -0.1534 0.088 Uiso 1 1 calc R U . . .
C48 C 0.18376(17) 0.2524(6) -0.1142(4) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.1687 0.2215 -0.1498 0.097 Uiso 1 1 calc R U . . .
H48B H 0.1957 0.3089 -0.1304 0.097 Uiso 1 1 calc R U . . .
H48C H 0.1722 0.2818 -0.0826 0.097 Uiso 1 1 calc R U . . .
C49 C 0.18835(19) 0.0909(7) -0.0539(4) 0.078(3) Uani 1 1 d . . . . .
H49A H 0.1654 0.1054 -0.0659 0.094 Uiso 1 1 calc R U . . .
H49B H 0.1922 0.0207 -0.0716 0.094 Uiso 1 1 calc R U . . .
C50 C 0.1966(2) 0.0849(7) 0.0150(4) 0.074(2) Uani 1 1 d . . . . .
H50A H 0.1869 0.0198 0.0287 0.089 Uiso 1 1 calc R U . . .
H50B H 0.1866 0.1458 0.0328 0.089 Uiso 1 1 calc R U . . .
B1 B 0.12354(13) 0.2188(4) 0.6020(3) 0.0201(12) Uani 1 1 d . . . . .
N1 N 0.03412(11) 0.3433(3) 0.19297(19) 0.0319(11) Uani 1 1 d D . . . .
N2 N 0.05569(11) 0.2258(4) 0.3145(2) 0.0459(14) Uani 1 1 d D . . . .
N3 N 0.03382(11) 0.1078(3) 0.1929(2) 0.0367(12) Uani 1 1 d D . . . .
N4 N 0.23020(12) 0.0844(4) 0.0442(2) 0.0387(12) Uani 1 1 d . . . . .
N5 N 0.27121(13) 0.0872(4) -0.0536(2) 0.0423(13) Uani 1 1 d . . . . .
N6 N 0.20537(12) 0.1712(4) -0.0842(2) 0.0425(13) Uani 1 1 d . . . . .
F1 F 0.25028(9) 0.2146(4) 0.6423(2) 0.0742(14) Uani 1 1 d . . . . .
F2 F 0.24271(9) 0.1190(4) 0.7189(2) 0.0732(13) Uani 1 1 d . . . . .
F3 F 0.26482(10) 0.2671(4) 0.7399(2) 0.0768(13) Uani 1 1 d . U . . .
F4 F 0.18699(9) 0.5908(3) 0.73645(18) 0.0552(10) Uani 1 1 d . . . . .
F5 F 0.18854(11) 0.5027(3) 0.82048(16) 0.0673(13) Uani 1 1 d . . . . .
F6 F 0.14443(8) 0.5338(3) 0.7601(2) 0.0620(12) Uani 1 1 d . . . . .
F7 F 0.20081(9) 0.2160(3) 0.43096(18) 0.0624(11) Uani 1 1 d . . . . .
F8 F 0.15986(10) 0.1397(3) 0.38077(18) 0.0585(11) Uani 1 1 d . . . . .
F9 F 0.17322(10) 0.2878(3) 0.34707(16) 0.0544(11) Uani 1 1 d . . . . .
F10A F 0.07961(18) 0.5430(5) 0.4194(4) 0.0633(8) Uani 0.617(4) 1 d . . P B 1
F11A F 0.10596(18) 0.5966(5) 0.5081(4) 0.0633(8) Uani 0.617(4) 1 d . . P B 1
F12A F 0.12579(18) 0.6037(6) 0.4242(4) 0.0633(8) Uani 0.617(4) 1 d . . P B 1
F10B F 0.0789(3) 0.5482(9) 0.4520(6) 0.0633(8) Uani 0.383(4) 1 d . . P B 2
F11B F 0.1229(3) 0.6140(8) 0.5005(6) 0.0633(8) Uani 0.383(4) 1 d . . P B 2
F12B F 0.1167(3) 0.5919(10) 0.4005(6) 0.0633(8) Uani 0.383(4) 1 d . . P B 2
F13A F 0.17889(15) -0.1794(5) 0.6815(4) 0.0633(8) Uani 0.617(4) 1 d D . P B 1
F14A F 0.14415(16) -0.1352(5) 0.7378(3) 0.0633(8) Uani 0.617(4) 1 d D . P B 1
F15A F 0.13433(15) -0.2618(4) 0.6754(3) 0.0633(8) Uani 0.617(4) 1 d D . P B 1
F13B F 0.1345(2) -0.2053(9) 0.7219(5) 0.0633(8) Uani 0.383(4) 1 d D . P B 2
F14B F 0.1725(2) -0.1142(7) 0.7265(5) 0.0633(8) Uani 0.383(4) 1 d D . P B 2
F15B F 0.1717(3) -0.2308(8) 0.6675(6) 0.0633(8) Uani 0.383(4) 1 d D . P B 2
F16 F 0.07909(11) -0.2033(3) 0.4623(3) 0.0857(16) Uani 1 1 d . . . . .
F17 F 0.05867(12) -0.0537(3) 0.4440(2) 0.0801(15) Uani 1 1 d . . . . .
F18 F 0.10079(13) -0.0802(4) 0.4148(3) 0.0977(16) Uani 1 1 d . U . . .
F19 F 0.01019(8) 0.3681(3) 0.50359(18) 0.0636(12) Uani 1 1 d . . . . .
F20 F -0.01960(8) 0.3378(3) 0.57064(17) 0.0596(11) Uani 1 1 d . . . . .
F21 F -0.00561(9) 0.2121(3) 0.51535(19) 0.0635(11) Uani 1 1 d . . . . .
F22 F 0.03829(9) 0.1827(3) 0.79245(15) 0.0475(9) Uani 1 1 d . . . . .
F23 F 0.04229(9) 0.3503(2) 0.79307(15) 0.0442(9) Uani 1 1 d . . . . .
F24 F 0.08382(8) 0.2548(3) 0.81565(15) 0.0564(11) Uani 1 1 d . . . . .
Na1 Na 0.0000 0.2254(2) 0.2500 0.0270(7) Uani 1 2 d S T P A .
Na2 Na 0.2500 0.2500 0.0000 0.0275(7) Uani 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.393(7) . ?
C1 C6 1.407(7) . ?
C1 B1 1.638(8) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 C7 1.492(8) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(7) . ?
C5 C8 1.489(7) . ?
C6 H6 0.9500 . ?
C7 F3 1.303(7) . ?
C7 F1 1.314(7) . ?
C7 F2 1.372(8) . ?
C8 F6 1.321(6) . ?
C8 F4 1.325(6) . ?
C8 F5 1.337(6) . ?
C9 C10 1.394(7) . ?
C9 C14 1.394(7) . ?
C9 B1 1.634(7) . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(7) . ?
C11 C15 1.492(7) . ?
C12 C13 1.393(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(7) . ?
C13 C16 1.481(7) . ?
C14 H14 0.9500 . ?
C15 F9 1.315(6) . ?
C15 F7 1.343(6) . ?
C15 F8 1.348(6) . ?
C16 F10B 1.287(13) . ?
C16 F12A 1.302(9) . ?
C16 F10A 1.339(9) . ?
C16 F11A 1.351(9) . ?
C16 F11B 1.377(14) . ?
C16 F12B 1.395(14) . ?
C17 C18 1.391(7) . ?
C17 C22 1.403(7) . ?
C17 B1 1.639(7) . ?
C18 C19 1.400(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(9) . ?
C19 C23 1.459(8) . ?
C20 C21 1.382(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(7) . ?
C21 C24 1.502(9) . ?
C22 H22 0.9500 . ?
C23 F13A 1.282(7) . ?
C23 F13B 1.289(8) . ?
C23 F14A 1.331(7) . ?
C23 F15B 1.343(8) . ?
C23 F15A 1.383(7) . ?
C23 F14B 1.408(8) . ?
C24 F16 1.313(7) . ?
C24 F17 1.320(8) . ?
C24 F18 1.332(8) . ?
C25 C26 1.391(7) . ?
C25 C30 1.398(7) . ?
C25 B1 1.637(7) . ?
C26 C27 1.401(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(7) . ?
C27 C31 1.483(8) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(7) . ?
C29 C32 1.495(7) . ?
C30 H30 0.9500 . ?
C31 F20 1.312(6) . ?
C31 F19 1.337(7) . ?
C31 F21 1.341(7) . ?
C32 F24 1.324(6) . ?
C32 F22 1.333(6) . ?
C32 F23 1.347(6) . ?
C33 N1 1.464(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A N1 1.468(9) . ?
C34A C35A 1.537(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A N2 1.530(8) . ?
C35A Na1 3.122(13) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C34B N1 1.475(8) . ?
C34B C35B 1.544(8) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B N2 1.454(7) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36 N2 1.454(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A N2 1.417(8) . ?
C37A C38A 1.551(9) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A N3 1.531(9) . ?
C38A Na1 3.106(14) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C37B C38B 1.545(8) . ?
C37B N2 1.564(8) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B N3 1.434(7) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39 N3 1.468(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A N3 1.460(9) . ?
C40A C41A 1.532(9) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A N1 1.459(9) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C40B N3 1.501(7) . ?
C40B C41B 1.530(8) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B N1 1.501(7) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42 N4 1.455(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.449(11) . ?
C43 N4 1.480(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N5 1.461(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N5 1.460(9) . ?
C45 C47 1.463(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N5 1.467(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N6 1.467(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N6 1.449(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.442(11) . ?
C49 N6 1.470(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N4 1.463(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N1 Na1 2.554(5) . ?
N2 Na1 2.527(5) . ?
N3 Na1 2.545(5) . ?
N4 Na2 2.507(4) . ?
N5 Na2 2.600(5) . ?
N6 Na2 2.567(5) . ?
Na1 N2 2.527(5) 2 ?
Na1 N3 2.545(5) 2 ?
Na1 N1 2.554(5) 2 ?
Na1 C38A 3.106(14) 2 ?
Na1 C35A 3.122(13) 2 ?
Na2 N4 2.507(4) 7 ?
Na2 N6 2.567(5) 7 ?
Na2 N5 2.599(5) 7 ?

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
C2 C1 C6 115.1(5) . . ?
C2 C1 B1 123.2(4) . . ?
C6 C1 B1 121.0(4) . . ?
C3 C2 C1 122.7(5) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 C7 120.8(5) . . ?
C2 C3 C7 119.0(5) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 C8 121.3(5) . . ?
C4 C5 C8 118.4(5) . . ?
C5 C6 C1 122.8(5) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
F3 C7 F1 110.9(5) . . ?
F3 C7 F2 103.9(6) . . ?
F1 C7 F2 102.9(5) . . ?
F3 C7 C3 114.0(5) . . ?
F1 C7 C3 112.7(5) . . ?
F2 C7 C3 111.5(5) . . ?
F6 C8 F4 106.3(4) . . ?
F6 C8 F5 105.7(4) . . ?
F4 C8 F5 103.9(4) . . ?
F6 C8 C5 114.1(4) . . ?
F4 C8 C5 113.4(4) . . ?
F5 C8 C5 112.7(4) . . ?
C10 C9 C14 115.3(4) . . ?
C10 C9 B1 121.1(4) . . ?
C14 C9 B1 123.0(4) . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 C15 120.8(4) . . ?
C10 C11 C15 118.4(4) . . ?
C11 C12 C13 117.7(5) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 C16 119.8(5) . . ?
C12 C13 C16 119.3(5) . . ?
C13 C14 C9 123.0(5) . . ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
F9 C15 F7 107.8(4) . . ?
F9 C15 F8 105.6(5) . . ?
F7 C15 F8 103.5(5) . . ?
F9 C15 C11 114.6(4) . . ?
F7 C15 C11 112.2(5) . . ?
F8 C15 C11 112.3(4) . . ?
F12A C16 F10A 106.4(6) . . ?
F12A C16 F11A 106.2(6) . . ?
F10A C16 F11A 104.0(6) . . ?
F10B C16 F11B 107.5(8) . . ?
F10B C16 F12B 110.0(8) . . ?
F11B C16 F12B 99.3(8) . . ?
F10B C16 C13 114.0(6) . . ?
F12A C16 C13 113.5(6) . . ?
F10A C16 C13 114.1(5) . . ?
F11A C16 C13 111.9(5) . . ?
F11B C16 C13 109.8(6) . . ?
F12B C16 C13 115.0(7) . . ?
C18 C17 C22 115.1(5) . . ?
C18 C17 B1 125.6(5) . . ?
C22 C17 B1 119.2(4) . . ?
C17 C18 C19 122.4(6) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 C23 119.5(5) . . ?
C18 C19 C23 120.1(6) . . ?
C21 C20 C19 118.7(5) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 C24 121.6(5) . . ?
C22 C21 C24 118.5(5) . . ?
C21 C22 C17 123.3(5) . . ?
C21 C22 H22 118.3 . . ?
C17 C22 H22 118.3 . . ?
F13A C23 F14A 111.4(7) . . ?
F13B C23 F15B 111.1(7) . . ?
F13A C23 F15A 108.6(6) . . ?
F14A C23 F15A 99.3(5) . . ?
F13B C23 F14B 94.8(8) . . ?
F15B C23 F14B 89.1(8) . . ?
F13A C23 C19 113.8(5) . . ?
F13B C23 C19 122.7(6) . . ?
F14A C23 C19 111.6(5) . . ?
F15B C23 C19 118.3(6) . . ?
F15A C23 C19 111.2(6) . . ?
F14B C23 C19 112.5(6) . . ?
F16 C24 F17 105.0(5) . . ?
F16 C24 F18 109.6(5) . . ?
F17 C24 F18 101.5(6) . . ?
F16 C24 C21 113.7(6) . . ?
F17 C24 C21 113.7(5) . . ?
F18 C24 C21 112.4(5) . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 B1 122.4(4) . . ?
C30 C25 B1 121.7(4) . . ?
C25 C26 C27 122.5(5) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 C31 120.6(4) . . ?
C26 C27 C31 119.2(5) . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 C32 118.9(4) . . ?
C30 C29 C32 120.7(5) . . ?
C29 C30 C25 122.3(5) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F20 C31 F19 106.8(5) . . ?
F20 C31 F21 106.7(5) . . ?
F19 C31 F21 104.3(5) . . ?
F20 C31 C27 113.7(5) . . ?
F19 C31 C27 112.0(5) . . ?
F21 C31 C27 112.6(4) . . ?
F24 C32 F22 106.8(4) . . ?
F24 C32 F23 106.1(4) . . ?
F22 C32 F23 104.7(4) . . ?
F24 C32 C29 113.8(4) . . ?
F22 C32 C29 113.3(4) . . ?
F23 C32 C29 111.4(4) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34A C35A 109.2(9) . . ?
N1 C34A H34A 109.8 . . ?
C35A C34A H34A 109.8 . . ?
N1 C34A H34B 109.8 . . ?
C35A C34A H34B 109.8 . . ?
H34A C34A H34B 108.3 . . ?
N2 C35A C34A 116.9(10) . . ?
N2 C35A Na1 53.4(4) . . ?
C34A C35A Na1 87.1(7) . . ?
N2 C35A H35A 108.1 . . ?
C34A C35A H35A 108.1 . . ?
Na1 C35A H35A 160.8 . . ?
N2 C35A H35B 108.1 . . ?
C34A C35A H35B 108.1 . . ?
Na1 C35A H35B 77.9 . . ?
H35A C35A H35B 107.3 . . ?
N1 C34B C35B 116.6(8) . . ?
N1 C34B H34C 108.1 . . ?
C35B C34B H34C 108.1 . . ?
N1 C34B H34D 108.1 . . ?
C35B C34B H34D 108.1 . . ?
H34C C34B H34D 107.3 . . ?
N2 C35B C34B 107.9(7) . . ?
N2 C35B H35C 110.1 . . ?
C34B C35B H35C 110.1 . . ?
N2 C35B H35D 110.1 . . ?
C34B C35B H35D 110.1 . . ?
H35C C35B H35D 108.4 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37A C38A 102.2(10) . . ?
N2 C37A H37A 111.3 . . ?
C38A C37A H37A 111.3 . . ?
N2 C37A H37B 111.3 . . ?
C38A C37A H37B 111.3 . . ?
H37A C37A H37B 109.2 . . ?
N3 C38A C37A 122.4(10) . . ?
N3 C38A Na1 54.6(5) . . ?
C37A C38A Na1 88.8(7) . . ?
N3 C38A H38A 106.7 . . ?
C37A C38A H38A 106.7 . . ?
Na1 C38A H38A 160.9 . . ?
N3 C38A H38B 106.7 . . ?
C37A C38A H38B 106.7 . . ?
Na1 C38A H38B 78.5 . . ?
H38A C38A H38B 106.6 . . ?
C38B C37B N2 119.2(7) . . ?
C38B C37B H37C 107.5 . . ?
N2 C37B H37C 107.5 . . ?
C38B C37B H37D 107.5 . . ?
N2 C37B H37D 107.5 . . ?
H37C C37B H37D 107.0 . . ?
N3 C38B C37B 106.4(7) . . ?
N3 C38B H38C 110.4 . . ?
C37B C38B H38C 110.4 . . ?
N3 C38B H38D 110.4 . . ?
C37B C38B H38D 110.4 . . ?
H38C C38B H38D 108.6 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40A C41A 110.4(10) . . ?
N3 C40A H40A 109.6 . . ?
C41A C40A H40A 109.6 . . ?
N3 C40A H40B 109.6 . . ?
C41A C40A H40B 109.6 . . ?
H40A C40A H40B 108.1 . . ?
N1 C41A C40A 110.0(10) . . ?
N1 C41A H41A 109.7 . . ?
C40A C41A H41A 109.7 . . ?
N1 C41A H41B 109.7 . . ?
C40A C41A H41B 109.7 . . ?
H41A C41A H41B 108.2 . . ?
N3 C40B C41B 112.8(7) . . ?
N3 C40B H40C 109.0 . . ?
C41B C40B H40C 109.0 . . ?
N3 C40B H40D 109.0 . . ?
C41B C40B H40D 109.0 . . ?
H40C C40B H40D 107.8 . . ?
N1 C41B C40B 112.7(7) . . ?
N1 C41B H41C 109.1 . . ?
C40B C41B H41C 109.1 . . ?
N1 C41B H41D 109.1 . . ?
C40B C41B H41D 109.1 . . ?
H41C C41B H41D 107.8 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N4 115.9(6) . . ?
C44 C43 H43A 108.3 . . ?
N4 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
N4 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 N5 118.5(6) . . ?
C43 C44 H44A 107.7 . . ?
N5 C44 H44A 107.7 . . ?
C43 C44 H44B 107.7 . . ?
N5 C44 H44B 107.7 . . ?
H44A C44 H44B 107.1 . . ?
N5 C45 C47 116.0(6) . . ?
N5 C45 H45A 108.3 . . ?
C47 C45 H45A 108.3 . . ?
N5 C45 H45B 108.3 . . ?
C47 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 N6 117.8(6) . . ?
C45 C47 H47A 107.8 . . ?
N6 C47 H47A 107.8 . . ?
C45 C47 H47B 107.8 . . ?
N6 C47 H47B 107.8 . . ?
H47A C47 H47B 107.2 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N6 115.8(6) . . ?
C50 C49 H49A 108.3 . . ?
N6 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
N6 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 N4 117.7(6) . . ?
C49 C50 H50A 107.9 . . ?
N4 C50 H50A 107.9 . . ?
C49 C50 H50B 107.9 . . ?
N4 C50 H50B 107.9 . . ?
H50A C50 H50B 107.2 . . ?
C9 B1 C25 112.9(4) . . ?
C9 B1 C1 102.4(4) . . ?
C25 B1 C1 112.1(4) . . ?
C9 B1 C17 111.4(4) . . ?
C25 B1 C17 104.3(4) . . ?
C1 B1 C17 114.0(4) . . ?
C41A N1 C33 101.1(6) . . ?
C41A N1 C34A 119.3(9) . . ?
C33 N1 C34A 110.6(7) . . ?
C33 N1 C34B 107.7(5) . . ?
C33 N1 C41B 114.2(6) . . ?
C34B N1 C41B 109.5(6) . . ?
C41A N1 Na1 99.4(7) . . ?
C33 N1 Na1 112.5(4) . . ?
C34A N1 Na1 113.1(5) . . ?
C34B N1 Na1 100.5(5) . . ?
C41B N1 Na1 111.4(4) . . ?
C37A N2 C36 114.9(7) . . ?
C36 N2 C35B 117.9(6) . . ?
C37A N2 C35A 110.4(9) . . ?
C36 N2 C35A 99.4(6) . . ?
C36 N2 C37B 107.0(5) . . ?
C35B N2 C37B 104.8(6) . . ?
C37A N2 Na1 118.8(6) . . ?
C36 N2 Na1 112.3(3) . . ?
C35B N2 Na1 114.3(4) . . ?
C35A N2 Na1 97.6(6) . . ?
C37B N2 Na1 97.9(5) . . ?
C38B N3 C39 110.4(5) . . ?
C40A N3 C39 122.9(8) . . ?
C38B N3 C40B 112.0(7) . . ?
C39 N3 C40B 101.7(5) . . ?
C40A N3 C38A 103.8(9) . . ?
C39 N3 C38A 108.3(6) . . ?
C38B N3 Na1 116.7(4) . . ?
C40A N3 Na1 109.5(6) . . ?
C39 N3 Na1 112.5(3) . . ?
C40B N3 Na1 102.2(4) . . ?
C38A N3 Na1 96.1(7) . . ?
C42 N4 C50 109.3(5) . . ?
C42 N4 C43 111.7(5) . . ?
C50 N4 C43 113.3(6) . . ?
C42 N4 Na2 108.1(4) . . ?
C50 N4 Na2 102.5(4) . . ?
C43 N4 Na2 111.5(4) . . ?
C45 N5 C44 112.0(6) . . ?
C45 N5 C46 111.9(6) . . ?
C44 N5 C46 108.7(5) . . ?
C45 N5 Na2 110.4(4) . . ?
C44 N5 Na2 100.9(4) . . ?
C46 N5 Na2 112.4(4) . . ?
C48 N6 C47 108.9(5) . . ?
C48 N6 C49 110.4(6) . . ?
C47 N6 C49 113.5(6) . . ?
C48 N6 Na2 111.5(4) . . ?
C47 N6 Na2 103.0(4) . . ?
C49 N6 Na2 109.3(4) . . ?
N2 Na1 N2 179.8(3) 2 . ?
N2 Na1 N3 108.14(15) 2 . ?
N2 Na1 N3 72.00(16) . . ?
N2 Na1 N3 72.00(16) 2 2 ?
N2 Na1 N3 108.15(15) . 2 ?
N3 Na1 N3 108.6(2) . 2 ?
N2 Na1 N1 108.21(16) 2 . ?
N2 Na1 N1 71.64(14) . . ?
N3 Na1 N1 71.36(13) . . ?
N3 Na1 N1 179.79(16) 2 . ?
N2 Na1 N1 71.64(14) 2 2 ?
N2 Na1 N1 108.21(16) . 2 ?
N3 Na1 N1 179.79(16) . 2 ?
N3 Na1 N1 71.36(13) 2 2 ?
N1 Na1 N1 108.7(2) . 2 ?
N2 Na1 C38A 133.1(2) 2 . ?
N2 Na1 C38A 47.1(2) . . ?
N3 Na1 C38A 29.4(2) . . ?
N3 Na1 C38A 99.4(3) 2 . ?
N1 Na1 C38A 80.5(3) . . ?
N1 Na1 C38A 150.8(3) 2 . ?
N2 Na1 C38A 47.1(2) 2 2 ?
N2 Na1 C38A 133.1(2) . 2 ?
N3 Na1 C38A 99.4(3) . 2 ?
N3 Na1 C38A 29.4(2) 2 2 ?
N1 Na1 C38A 150.8(3) . 2 ?
N1 Na1 C38A 80.5(3) 2 2 ?
C38A Na1 C38A 105.2(5) . 2 ?
N2 Na1 C35A 29.1(2) 2 2 ?
N2 Na1 C35A 150.7(3) . 2 ?
N3 Na1 C35A 129.9(2) . 2 ?
N3 Na1 C35A 84.7(3) 2 2 ?
N1 Na1 C35A 95.5(3) . 2 ?
N1 Na1 C35A 49.9(2) 2 2 ?
C38A Na1 C35A 159.0(3) . 2 ?
C38A Na1 C35A 68.8(3) 2 2 ?
N2 Na1 C35A 150.7(3) 2 . ?
N2 Na1 C35A 29.1(2) . . ?
N3 Na1 C35A 84.7(3) . . ?
N3 Na1 C35A 129.9(2) 2 . ?
N1 Na1 C35A 49.9(2) . . ?
N1 Na1 C35A 95.5(3) 2 . ?
C38A Na1 C35A 68.8(3) . . ?
C38A Na1 C35A 159.0(3) 2 . ?
C35A Na1 C35A 123.8(5) 2 . ?
N4 Na2 N4 180.0 7 . ?
N4 Na2 N6 71.08(16) 7 7 ?
N4 Na2 N6 108.92(16) . 7 ?
N4 Na2 N6 108.92(16) 7 . ?
N4 Na2 N6 71.08(16) . . ?
N6 Na2 N6 180.00(18) 7 . ?
N4 Na2 N5 71.21(15) 7 7 ?
N4 Na2 N5 108.79(15) . 7 ?
N6 Na2 N5 70.47(17) 7 7 ?
N6 Na2 N5 109.53(17) . 7 ?
N4 Na2 N5 108.79(15) 7 . ?
N4 Na2 N5 71.21(15) . . ?
N6 Na2 N5 109.53(17) 7 . ?
N6 Na2 N5 70.47(17) . . ?
N5 Na2 N5 180.0 7 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(7) . . . . ?
B1 C1 C2 C3 169.9(5) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 C7 -179.5(5) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C7 C3 C4 C5 -179.6(5) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C4 C5 C8 178.8(5) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C8 C5 C6 C1 -179.6(4) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
B1 C1 C6 C5 -170.3(4) . . . . ?
C4 C3 C7 F3 8.6(9) . . . . ?
C2 C3 C7 F3 -172.4(6) . . . . ?
C4 C3 C7 F1 -119.0(6) . . . . ?
C2 C3 C7 F1 60.0(8) . . . . ?
C4 C3 C7 F2 125.8(6) . . . . ?
C2 C3 C7 F2 -55.2(7) . . . . ?
C6 C5 C8 F6 9.5(7) . . . . ?
C4 C5 C8 F6 -170.8(5) . . . . ?
C6 C5 C8 F4 -112.4(5) . . . . ?
C4 C5 C8 F4 67.4(6) . . . . ?
C6 C5 C8 F5 130.0(5) . . . . ?
C4 C5 C8 F5 -50.3(6) . . . . ?
C14 C9 C10 C11 -1.8(7) . . . . ?
B1 C9 C10 C11 -173.4(5) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C9 C10 C11 C15 -178.9(5) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C15 C11 C12 C13 179.9(5) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C11 C12 C13 C16 -177.7(5) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
C16 C13 C14 C9 177.0(5) . . . . ?
C10 C9 C14 C13 1.5(7) . . . . ?
B1 C9 C14 C13 172.9(5) . . . . ?
C12 C11 C15 F9 -7.1(8) . . . . ?
C10 C11 C15 F9 173.0(5) . . . . ?
C12 C11 C15 F7 116.3(5) . . . . ?
C10 C11 C15 F7 -63.6(6) . . . . ?
C12 C11 C15 F8 -127.6(5) . . . . ?
C10 C11 C15 F8 52.5(7) . . . . ?
C14 C13 C16 F10B -51.6(10) . . . . ?
C12 C13 C16 F10B 125.9(8) . . . . ?
C14 C13 C16 F12A 152.2(6) . . . . ?
C12 C13 C16 F12A -30.2(8) . . . . ?
C14 C13 C16 F10A -85.7(7) . . . . ?
C12 C13 C16 F10A 91.9(7) . . . . ?
C14 C13 C16 F11A 32.1(8) . . . . ?
C12 C13 C16 F11A -150.4(6) . . . . ?
C14 C13 C16 F11B 69.0(8) . . . . ?
C12 C13 C16 F11B -113.5(7) . . . . ?
C14 C13 C16 F12B 179.9(7) . . . . ?
C12 C13 C16 F12B -2.6(9) . . . . ?
C22 C17 C18 C19 0.8(7) . . . . ?
B1 C17 C18 C19 176.3(5) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C17 C18 C19 C23 179.0(5) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C23 C19 C20 C21 -179.5(5) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C19 C20 C21 C24 179.6(5) . . . . ?
C20 C21 C22 C17 0.1(8) . . . . ?
C24 C21 C22 C17 -179.2(5) . . . . ?
C18 C17 C22 C21 -0.6(7) . . . . ?
B1 C17 C22 C21 -176.4(5) . . . . ?
C20 C19 C23 F13A 97.4(8) . . . . ?
C18 C19 C23 F13A -82.1(8) . . . . ?
C20 C19 C23 F13B -85.8(10) . . . . ?
C18 C19 C23 F13B 94.7(10) . . . . ?
C20 C19 C23 F14A -135.5(6) . . . . ?
C18 C19 C23 F14A 45.0(7) . . . . ?
C20 C19 C23 F15B 60.4(10) . . . . ?
C18 C19 C23 F15B -119.1(9) . . . . ?
C20 C19 C23 F15A -25.6(7) . . . . ?
C18 C19 C23 F15A 154.9(5) . . . . ?
C20 C19 C23 F14B 162.2(7) . . . . ?
C18 C19 C23 F14B -17.3(8) . . . . ?
C20 C21 C24 F16 13.9(8) . . . . ?
C22 C21 C24 F16 -166.8(5) . . . . ?
C20 C21 C24 F17 134.0(6) . . . . ?
C22 C21 C24 F17 -46.7(8) . . . . ?
C20 C21 C24 F18 -111.4(7) . . . . ?
C22 C21 C24 F18 68.0(8) . . . . ?
C30 C25 C26 C27 1.1(7) . . . . ?
B1 C25 C26 C27 177.2(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C25 C26 C27 C31 -179.6(4) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C31 C27 C28 C29 179.3(4) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C27 C28 C29 C32 179.7(4) . . . . ?
C28 C29 C30 C25 1.9(7) . . . . ?
C32 C29 C30 C25 -178.4(4) . . . . ?
C26 C25 C30 C29 -2.1(7) . . . . ?
B1 C25 C30 C29 -178.3(4) . . . . ?
C28 C27 C31 F20 14.2(7) . . . . ?
C26 C27 C31 F20 -166.1(5) . . . . ?
C28 C27 C31 F19 135.4(5) . . . . ?
C26 C27 C31 F19 -45.0(7) . . . . ?
C28 C27 C31 F21 -107.4(6) . . . . ?
C26 C27 C31 F21 72.2(6) . . . . ?
C28 C29 C32 F24 -172.4(4) . . . . ?
C30 C29 C32 F24 7.9(7) . . . . ?
C28 C29 C32 F22 65.3(6) . . . . ?
C30 C29 C32 F22 -114.4(5) . . . . ?
C28 C29 C32 F23 -52.5(6) . . . . ?
C30 C29 C32 F23 127.8(5) . . . . ?
N1 C34A C35A N2 52.5(16) . . . . ?
N1 C34A C35A Na1 6.6(10) . . . . ?
N1 C34B C35B N2 -59.7(11) . . . . ?
N2 C37A C38A N3 59.1(17) . . . . ?
N2 C37A C38A Na1 13.6(9) . . . . ?
N2 C37B C38B N3 -53.6(12) . . . . ?
N3 C40A C41A N1 68.7(17) . . . . ?
N3 C40B C41B N1 -54.6(12) . . . . ?
N4 C43 C44 N5 -46.0(11) . . . . ?
N5 C45 C47 N6 -47.8(11) . . . . ?
N6 C49 C50 N4 -46.6(11) . . . . ?
C10 C9 B1 C25 -151.2(4) . . . . ?
C14 C9 B1 C25 37.8(6) . . . . ?
C10 C9 B1 C1 88.0(5) . . . . ?
C14 C9 B1 C1 -82.9(5) . . . . ?
C10 C9 B1 C17 -34.2(6) . . . . ?
C14 C9 B1 C17 154.8(4) . . . . ?
C26 C25 B1 C9 32.5(6) . . . . ?
C30 C25 B1 C9 -151.6(4) . . . . ?
C26 C25 B1 C1 147.6(4) . . . . ?
C30 C25 B1 C1 -36.5(6) . . . . ?
C26 C25 B1 C17 -88.6(5) . . . . ?
C30 C25 B1 C17 87.3(5) . . . . ?
C2 C1 B1 C9 -82.2(5) . . . . ?
C6 C1 B1 C9 87.5(5) . . . . ?
C2 C1 B1 C25 156.5(4) . . . . ?
C6 C1 B1 C25 -33.8(6) . . . . ?
C2 C1 B1 C17 38.3(7) . . . . ?
C6 C1 B1 C17 -152.0(4) . . . . ?
C18 C17 B1 C9 143.8(5) . . . . ?
C22 C17 B1 C9 -40.8(6) . . . . ?
C18 C17 B1 C25 -94.0(5) . . . . ?
C22 C17 B1 C25 81.3(5) . . . . ?
C18 C17 B1 C1 28.6(7) . . . . ?
C22 C17 B1 C1 -156.1(4) . . . . ?
C40A C41A N1 C33 180.0(11) . . . . ?
C40A C41A N1 C34A 58.6(15) . . . . ?
C40A C41A N1 C34B 50.6(18) . . . . ?
C40A C41A N1 C41B 55.9(13) . . . . ?
C40A C41A N1 Na1 -64.7(12) . . . . ?
C35A C34A N1 C41A -125.2(11) . . . . ?
C35A C34A N1 C33 118.3(11) . . . . ?
C35A C34A N1 C34B 35(2) . . . . ?
C35A C34A N1 C41B -124.0(11) . . . . ?
C35A C34A N1 Na1 -8.8(14) . . . . ?
C35B C34B N1 C41A -56.4(14) . . . . ?
C35B C34B N1 C33 176.4(7) . . . . ?
C35B C34B N1 C34A -81(3) . . . . ?
C35B C34B N1 C41B -58.8(10) . . . . ?
C35B C34B N1 Na1 58.5(8) . . . . ?
C40B C41B N1 C41A -49.1(14) . . . . ?
C40B C41B N1 C33 -112.2(8) . . . . ?
C40B C41B N1 C34A 133.2(10) . . . . ?
C40B C41B N1 C34B 126.9(9) . . . . ?
C40B C41B N1 Na1 16.6(10) . . . . ?
C38A C37A N2 C36 117.9(9) . . . . ?
C38A C37A N2 C35B -128.4(11) . . . . ?
C38A C37A N2 C35A -130.7(10) . . . . ?
C38A C37A N2 C37B 35.3(8) . . . . ?
C38A C37A N2 Na1 -19.2(13) . . . . ?
C34B C35B N2 C37A 138.5(10) . . . . ?
C34B C35B N2 C36 -111.5(8) . . . . ?
C34B C35B N2 C35A -45.0(9) . . . . ?
C34B C35B N2 C37B 129.6(7) . . . . ?
C34B C35B N2 Na1 23.7(9) . . . . ?
C34A C35A N2 C37A 61.3(14) . . . . ?
Na1 C35A N2 C37A 124.7(7) . . . . ?
C34A C35A N2 C36 -177.6(10) . . . . ?
Na1 C35A N2 C36 -114.2(4) . . . . ?
C34A C35A N2 C35B 57.7(11) . . . . ?
Na1 C35A N2 C35B 121.0(10) . . . . ?
C34A C35A N2 C37B 49.4(18) . . . . ?
Na1 C35A N2 C37B 112.7(10) . . . . ?
C34A C35A N2 Na1 -63.3(11) . . . . ?
C38B C37B N2 C37A -73.8(13) . . . . ?
C38B C37B N2 C36 176.5(8) . . . . ?
C38B C37B N2 C35B -57.6(10) . . . . ?
C38B C37B N2 C35A -52.5(16) . . . . ?
C38B C37B N2 Na1 60.1(9) . . . . ?
C37B C38B N3 C40A 121.6(10) . . . . ?
C37B C38B N3 C39 -116.3(7) . . . . ?
C37B C38B N3 C40B 131.1(8) . . . . ?
C37B C38B N3 C38A -26.2(12) . . . . ?
C37B C38B N3 Na1 13.8(9) . . . . ?
C41A C40A N3 C38B -144.3(13) . . . . ?
C41A C40A N3 C39 106.6(12) . . . . ?
C41A C40A N3 C40B 52.7(10) . . . . ?
C41A C40A N3 C38A -130.5(12) . . . . ?
C41A C40A N3 Na1 -28.8(14) . . . . ?
C41B C40B N3 C38B -65.9(10) . . . . ?
C41B C40B N3 C40A -47.6(11) . . . . ?
C41B C40B N3 C39 176.2(8) . . . . ?
C41B C40B N3 C38A -52.0(14) . . . . ?
C41B C40B N3 Na1 59.8(8) . . . . ?
C37A C38A N3 C38B 83.6(18) . . . . ?
Na1 C38A N3 C38B 144.8(15) . . . . ?
C37A C38A N3 C40A 50.7(16) . . . . ?
Na1 C38A N3 C40A 111.8(7) . . . . ?
C37A C38A N3 C39 -177.3(12) . . . . ?
Na1 C38A N3 C39 -116.1(5) . . . . ?
C37A C38A N3 C40B 53.0(19) . . . . ?
Na1 C38A N3 C40B 114.2(9) . . . . ?
C37A C38A N3 Na1 -61.2(14) . . . . ?
C49 C50 N4 C42 170.0(7) . . . . ?
C49 C50 N4 C43 -64.7(9) . . . . ?
C49 C50 N4 Na2 55.5(8) . . . . ?
C44 C43 N4 C42 -112.5(7) . . . . ?
C44 C43 N4 C50 123.6(8) . . . . ?
C44 C43 N4 Na2 8.6(8) . . . . ?
C47 C45 N5 C44 123.4(8) . . . . ?
C47 C45 N5 C46 -114.2(8) . . . . ?
C47 C45 N5 Na2 11.8(8) . . . . ?
C43 C44 N5 C45 -64.6(9) . . . . ?
C43 C44 N5 C46 171.2(7) . . . . ?
C43 C44 N5 Na2 52.8(8) . . . . ?
C45 C47 N6 C48 172.1(7) . . . . ?
C45 C47 N6 C49 -64.4(9) . . . . ?
C45 C47 N6 Na2 53.6(8) . . . . ?
C50 C49 N6 C48 -114.1(8) . . . . ?
C50 C49 N6 C47 123.2(8) . . . . ?
C50 C49 N6 Na2 8.8(9) . . . . ?

_refine_diff_density_max         1.520
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 987719'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_3

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H52 B F24 N4 Na O'
_chemical_formula_sum            'C50 H52 B F24 N4 Na O'
_chemical_formula_weight         1214.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.784(2)
_cell_length_b                   12.8958(19)
_cell_length_c                   18.089(2)
_cell_angle_alpha                91.602(2)
_cell_angle_beta                 98.258(3)
_cell_angle_gamma                114.446(2)
_cell_volume                     2674.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      34.7

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            27281
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12176
_reflns_number_gt                10417
_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       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_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)+(0.0626P)²+2.0208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12176
_refine_ls_number_parameters     818
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34642(15) -0.03727(15) -0.19442(9) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.30505(15) -0.15205(15) -0.17914(10) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.2859 -0.2092 -0.2193 0.018 Uiso 1 1 calc R U . . .
C3 C 0.29084(16) -0.18566(15) -0.10733(10) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.31683(16) -0.10593(16) -0.04667(10) 0.0181(4) Uani 1 1 d . . . . .
H4 H 0.3071 -0.1287 0.0023 0.022 Uiso 1 1 calc R U . . .
C5 C 0.35769(16) 0.00854(16) -0.06020(10) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.37241(15) 0.04190(15) -0.13186(10) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.4011 0.1210 -0.1388 0.019 Uiso 1 1 calc R U . . .
C7 C 0.24883(17) -0.31006(16) -0.09632(10) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.38048(18) 0.09636(17) 0.00329(10) 0.0224(4) Uani 1 1 d . . . . .
C9 C 0.27815(15) -0.10501(14) -0.34076(9) 0.0145(3) Uani 1 1 d . . . . .
C10 C 0.17169(16) -0.10919(15) -0.37705(10) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.1544 -0.0452 -0.3691 0.021 Uiso 1 1 calc R U . . .
C11 C 0.09065(17) -0.20367(16) -0.42416(11) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.11169(17) -0.29912(16) -0.43748(11) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.0557 -0.3641 -0.4693 0.026 Uiso 1 1 calc R U . . .
C13 C 0.21634(17) -0.29705(15) -0.40322(10) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.29836(16) -0.20128(15) -0.35634(9) 0.0161(3) Uani 1 1 d . . . . .
H14 H 0.3703 -0.2017 -0.3343 0.019 Uiso 1 1 calc R U . . .
C15 C -0.02348(19) -0.20518(19) -0.45955(13) 0.0318(5) Uani 1 1 d . . . . .
C16 C 0.2432(2) -0.39819(17) -0.41387(12) 0.0267(4) Uani 1 1 d . . . . .
C17 C 0.50549(16) 0.03603(14) -0.28470(9) 0.0144(3) Uani 1 1 d . . . . .
C18 C 0.59578(16) 0.09414(14) -0.22408(9) 0.0147(3) Uani 1 1 d . . . . .
H18 H 0.5761 0.1075 -0.1771 0.018 Uiso 1 1 calc R U . . .
C19 C 0.71284(16) 0.13290(15) -0.23010(10) 0.0156(3) Uani 1 1 d . . . . .
C20 C 0.74655(16) 0.11377(15) -0.29704(10) 0.0171(4) Uani 1 1 d . . . . .
H20 H 0.8265 0.1397 -0.3012 0.021 Uiso 1 1 calc R U . . .
C21 C 0.65878(17) 0.05529(15) -0.35769(10) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.54189(16) 0.01801(15) -0.35191(10) 0.0165(4) Uani 1 1 d . . . . .
H22 H 0.4845 -0.0210 -0.3948 0.020 Uiso 1 1 calc R U . . .
C23 C 0.80439(16) 0.19291(17) -0.16263(10) 0.0205(4) Uani 1 1 d . . . . .
C24 C 0.69113(19) 0.03593(19) -0.43179(11) 0.0262(4) Uani 1 1 d . . . . .
C25 C 0.34098(15) 0.11351(14) -0.29717(9) 0.0147(3) Uani 1 1 d . . . . .
C26 C 0.26342(15) 0.14167(15) -0.26335(10) 0.0165(4) Uani 1 1 d . . . . .
H26 H 0.2307 0.0997 -0.2237 0.020 Uiso 1 1 calc R U . . .
C27 C 0.23224(16) 0.22917(15) -0.28563(10) 0.0184(4) Uani 1 1 d . . . . .
C28 C 0.27692(16) 0.29213(15) -0.34349(10) 0.0188(4) Uani 1 1 d . . . . .
H28 H 0.2555 0.3515 -0.3589 0.023 Uiso 1 1 calc R U . . .
C29 C 0.35401(16) 0.26568(15) -0.37835(10) 0.0176(4) Uani 1 1 d . . . . .
C30 C 0.38554(16) 0.17905(15) -0.35546(10) 0.0158(3) Uani 1 1 d . . . . .
H30 H 0.4391 0.1636 -0.3801 0.019 Uiso 1 1 calc R U . . .
C31 C 0.14763(18) 0.25313(17) -0.24715(12) 0.0255(4) Uani 1 1 d D . . . .
C32 C 0.40010(18) 0.33027(17) -0.44301(11) 0.0236(4) Uani 1 1 d D . . . .
C33 C 0.3830(2) 0.3006(2) 0.32310(12) 0.0338(5) Uani 1 1 d . . . . .
H33A H 0.4180 0.2515 0.3455 0.051 Uiso 1 1 calc R U . . .
H33B H 0.3107 0.2858 0.3421 0.051 Uiso 1 1 calc R U . . .
H33C H 0.4377 0.3811 0.3364 0.051 Uiso 1 1 calc R U . . .
C34 C 0.28316(19) 0.15234(17) 0.22073(12) 0.0261(4) Uani 1 1 d . . . . .
H34A H 0.3192 0.1080 0.2497 0.031 Uiso 1 1 calc R U . . .
H34B H 0.2803 0.1337 0.1668 0.031 Uiso 1 1 calc R U . . .
C35 C 0.15901(19) 0.11555(18) 0.23572(12) 0.0287(5) Uani 1 1 d . . . . .
H35A H 0.1179 0.0310 0.2282 0.034 Uiso 1 1 calc R U . . .
H35B H 0.1620 0.1396 0.2887 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0041(2) 0.1657(2) 0.22178(14) 0.0349(5) Uani 1 1 d . . . . .
H36A H -0.0496 0.1963 0.1885 0.052 Uiso 1 1 calc R U . . .
H36B H 0.0277 0.2140 0.2696 0.052 Uiso 1 1 calc R U . . .
H36C H -0.0545 0.0875 0.2308 0.052 Uiso 1 1 calc R U . . .
C37 C 0.04513(19) 0.09510(17) 0.11342(12) 0.0280(5) Uani 1 1 d . . . . .
H37A H -0.0199 0.0221 0.1201 0.034 Uiso 1 1 calc R U . . .
H37B H 0.1069 0.0765 0.0977 0.034 Uiso 1 1 calc R U . . .
C38 C 0.00100(18) 0.15088(18) 0.05025(12) 0.0281(4) Uani 1 1 d . . . . .
H38A H -0.0551 0.0897 0.0117 0.034 Uiso 1 1 calc R U . . .
H38B H -0.0420 0.1902 0.0710 0.034 Uiso 1 1 calc R U . . .
C39 C 0.09494(18) 0.23688(17) 0.01206(11) 0.0244(4) Uani 1 1 d . . . . .
H39A H 0.1511 0.2048 0.0039 0.029 Uiso 1 1 calc R U . . .
H39B H 0.0576 0.2452 -0.0379 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0871(2) 0.4140(2) 0.04697(15) 0.0366(5) Uani 1 1 d . . . . .
H40A H 0.0666 0.4239 -0.0058 0.055 Uiso 1 1 calc R U . . .
H40B H 0.1296 0.4892 0.0757 0.055 Uiso 1 1 calc R U . . .
H40C H 0.0158 0.3706 0.0671 0.055 Uiso 1 1 calc R U . . .
C41 C 0.26652(18) 0.41356(18) 0.02013(11) 0.0255(4) Uani 1 1 d . . . . .
H41A H 0.2430 0.4295 -0.0313 0.031 Uiso 1 1 calc R U . . .
H41B H 0.3073 0.3635 0.0162 0.031 Uiso 1 1 calc R U . . .
C42 C 0.35099(19) 0.52602(18) 0.06549(12) 0.0289(5) Uani 1 1 d . . . . .
H42A H 0.4158 0.5657 0.0379 0.035 Uiso 1 1 calc R U . . .
H42B H 0.3099 0.5756 0.0701 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4412(2) 0.61939(18) 0.18908(14) 0.0358(5) Uani 1 1 d . . . . .
H43A H 0.4768 0.6118 0.2391 0.054 Uiso 1 1 calc R U . . .
H43B H 0.3750 0.6378 0.1933 0.054 Uiso 1 1 calc R U . . .
H43C H 0.4990 0.6808 0.1665 0.054 Uiso 1 1 calc R U . . .
C44 C 0.49854(18) 0.48156(19) 0.13784(12) 0.0286(5) Uani 1 1 d . . . . .
H44A H 0.5656 0.5508 0.1283 0.034 Uiso 1 1 calc R U . . .
H44B H 0.4769 0.4239 0.0945 0.034 Uiso 1 1 calc R U . . .
C45 C 0.53749(18) 0.43462(18) 0.20803(12) 0.0271(4) Uani 1 1 d . . . . .
H45A H 0.6204 0.4497 0.2102 0.032 Uiso 1 1 calc R U . . .
H45B H 0.5322 0.4770 0.2528 0.032 Uiso 1 1 calc R U . . .
C46 C 0.46693(18) 0.30675(18) 0.21198(12) 0.0267(4) Uani 1 1 d . . . . .
H46A H 0.4488 0.2672 0.1610 0.032 Uiso 1 1 calc R U . . .
H46B H 0.5162 0.2777 0.2442 0.032 Uiso 1 1 calc R U . . .
C47 C 0.2643(3) 0.5184(2) 0.34499(14) 0.0415(6) Uani 1 1 d . . . . .
H47A H 0.3452 0.5366 0.3378 0.050 Uiso 1 1 calc R U . . .
H47B H 0.2467 0.4698 0.3870 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2501(3) 0.6243(2) 0.36074(15) 0.0469(7) Uani 1 1 d . . . . .
H48A H 0.2881 0.6836 0.3277 0.056 Uiso 1 1 calc R U . . .
H48B H 0.2795 0.6559 0.4139 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1120(3) 0.5724(3) 0.34098(17) 0.0514(7) Uani 1 1 d . . . . .
H49A H 0.0758 0.5354 0.3837 0.062 Uiso 1 1 calc R U . . .
H49B H 0.0853 0.6323 0.3273 0.062 Uiso 1 1 calc R U . . .
C50 C 0.0831(3) 0.4847(3) 0.27420(19) 0.0549(8) Uani 1 1 d . . . . .
H50A H 0.0129 0.4145 0.2781 0.066 Uiso 1 1 calc R U . . .
H50B H 0.0686 0.5165 0.2266 0.066 Uiso 1 1 calc R U . . .
B1 B 0.36817(17) 0.00169(16) -0.27898(11) 0.0140(4) Uani 1 1 d . . . . .
N1 N 0.35726(15) 0.27573(14) 0.24091(9) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.09200(15) 0.16467(14) 0.18647(9) 0.0236(4) Uani 1 1 d . . . . .
N3 N 0.16064(14) 0.35178(14) 0.05295(9) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.40006(15) 0.51101(14) 0.14154(9) 0.0228(4) Uani 1 1 d . . . . .
F1 F 0.32996(12) -0.34883(11) -0.09965(9) 0.0389(3) Uani 1 1 d . . . . .
F2 F 0.15739(13) -0.37600(11) -0.14834(8) 0.0455(4) Uani 1 1 d . . . . .
F3 F 0.21381(13) -0.33496(11) -0.03026(7) 0.0369(3) Uani 1 1 d . . . . .
F4 F 0.41664(11) 0.06911(11) 0.06978(6) 0.0296(3) Uani 1 1 d . . . . .
F5 F 0.46067(15) 0.19960(11) -0.00573(7) 0.0447(4) Uani 1 1 d . . . . .
F6 F 0.28360(13) 0.10966(13) 0.01107(8) 0.0428(4) Uani 1 1 d . . . . .
F7A F -0.0579(6) -0.2562(4) -0.5289(4) 0.0591(14) Uani 0.671(16) 1 d . . P A 1
F8A F -0.1061(5) -0.2617(9) -0.4214(3) 0.098(3) Uani 0.671(16) 1 d . . P A 1
F9A F -0.0188(6) -0.1028(4) -0.4680(6) 0.083(3) Uani 0.671(16) 1 d . . P A 1
F7B F -0.0463(10) -0.1243(11) -0.4322(7) 0.055(3) Uani 0.329(16) 1 d . . P A 2
F8B F -0.0424(16) -0.210(3) -0.5287(7) 0.128(8) Uani 0.329(16) 1 d . . P A 2
F9B F -0.1126(9) -0.2963(7) -0.4467(12) 0.099(6) Uani 0.329(16) 1 d . . P A 2
F10 F 0.2535(2) -0.44510(14) -0.35053(9) 0.0654(6) Uani 1 1 d . . . . .
F11 F 0.34489(14) -0.37064(13) -0.43746(11) 0.0554(4) Uani 1 1 d . . . . .
F12 F 0.16443(14) -0.48034(12) -0.46392(9) 0.0521(4) Uani 1 1 d . . . . .
F13 F 0.77565(11) 0.26013(12) -0.12006(7) 0.0392(3) Uani 1 1 d . . . . .
F14 F 0.82076(14) 0.11950(12) -0.11639(8) 0.0461(4) Uani 1 1 d . . . . .
F15 F 0.90798(11) 0.25837(13) -0.17932(7) 0.0395(3) Uani 1 1 d . . . . .
F16 F 0.6827(2) 0.11217(16) -0.47836(8) 0.0663(6) Uani 1 1 d . . . . .
F17 F 0.79532(16) 0.0423(3) -0.42703(9) 0.0930(9) Uani 1 1 d . . . . .
F18 F 0.61698(16) -0.06232(15) -0.46982(9) 0.0634(5) Uani 1 1 d . . . . .
F19A F 0.0440(2) 0.1680(3) -0.2609(3) 0.079(2) Uani 0.727(10) 1 d . U P B 1
F20A F 0.1776(4) 0.2657(6) -0.17344(14) 0.082(2) Uani 0.727(10) 1 d . U P B 1
F21A F 0.1353(4) 0.3445(3) -0.2651(3) 0.0696(19) Uani 0.727(10) 1 d . U P B 1
F22A F 0.4248(5) 0.4394(3) -0.4337(2) 0.0732(16) Uani 0.781(8) 1 d . U P C 1
F23A F 0.32598(18) 0.2879(3) -0.50717(10) 0.0521(11) Uani 0.781(8) 1 d . U P C
1
F24A F 0.49782(19) 0.3240(3) -0.45709(16) 0.0386(7) Uani 0.781(8) 1 d . U P C 1
F19B F 0.1945(6) 0.3454(8) -0.2010(7) 0.074(5) Uani 0.273(10) 1 d D U P B 2
F20B F 0.0636(9) 0.2638(14) -0.2939(4) 0.079(5) Uani 0.273(10) 1 d . U P B 2
F21B F 0.0904(11) 0.1767(8) -0.2053(7) 0.066(5) Uani 0.273(10) 1 d D U P B 2
F22B F 0.4421(16) 0.2869(9) -0.4865(6) 0.067(5) Uani 0.219(8) 1 d D U P C 2
F23B F 0.4817(10) 0.4324(9) -0.4152(6) 0.052(3) Uani 0.219(8) 1 d . U P C 2
F24B F 0.3238(7) 0.3669(12) -0.4793(7) 0.064(5) Uani 0.219(8) 1 d . U P C 2
Na1 Na 0.23208(6) 0.36461(6) 0.18760(4) 0.01913(16) Uani 1 1 d . . . . .
O1 O 0.18286(15) 0.46019(15) 0.27693(10) 0.0414(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(2) . ?
C1 C6 1.407(2) . ?
C1 B1 1.649(3) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 C7 1.496(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 C8 1.498(3) . ?
C6 H6 0.9500 . ?
C7 F1 1.332(2) . ?
C7 F3 1.337(2) . ?
C7 F2 1.339(2) . ?
C8 F5 1.334(2) . ?
C8 F4 1.335(2) . ?
C8 F6 1.345(2) . ?
C9 C14 1.398(2) . ?
C9 C10 1.403(3) . ?
C9 B1 1.643(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 C15 1.499(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(2) . ?
C13 C16 1.494(3) . ?
C14 H14 0.9500 . ?
C15 F8B 1.234(13) . ?
C15 F7B 1.297(9) . ?
C15 F9B 1.309(10) . ?
C15 F9A 1.312(5) . ?
C15 F8A 1.313(6) . ?
C15 F7A 1.325(6) . ?
C16 F10 1.325(2) . ?
C16 F12 1.326(2) . ?
C16 F11 1.335(3) . ?
C17 C18 1.404(2) . ?
C17 C22 1.409(2) . ?
C17 B1 1.643(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 C23 1.498(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 C24 1.502(3) . ?
C22 H22 0.9500 . ?
C23 F15 1.327(2) . ?
C23 F13 1.337(2) . ?
C23 F14 1.341(2) . ?
C24 F17 1.290(3) . ?
C24 F18 1.322(3) . ?
C24 F16 1.340(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.405(2) . ?
C25 B1 1.648(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 C31 1.494(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 C32 1.502(3) . ?
C30 H30 0.9500 . ?
C31 F21A 1.296(3) . ?
C31 F19B 1.298(5) . ?
C31 F21B 1.298(5) . ?
C31 F19A 1.307(3) . ?
C31 F20A 1.319(3) . ?
C31 F20B 1.325(6) . ?
C32 F22B 1.251(7) . ?
C32 F22A 1.309(3) . ?
C32 F23B 1.323(9) . ?
C32 F23A 1.328(3) . ?
C32 F24A 1.344(3) . ?
C32 F24B 1.350(8) . ?
C33 N1 1.472(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N1 1.478(2) . ?
C34 C35 1.525(3) . ?
C34 Na1 3.121(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N2 1.480(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N2 1.468(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N2 1.473(3) . ?
C37 C38 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.476(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N3 1.463(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.478(3) . ?
C41 C42 1.525(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N4 1.480(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N4 1.471(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N4 1.467(3) . ?
C44 C45 1.529(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.527(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N1 1.469(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O1 1.448(3) . ?
C47 C48 1.476(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.588(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O1 1.430(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N1 Na1 2.4375(18) . ?
N2 Na1 2.4537(18) . ?
N3 Na1 2.4509(17) . ?
N4 Na1 2.4731(18) . ?
Na1 O1 2.3128(18) . ?

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
C2 C1 C6 115.06(15) . . ?
C2 C1 B1 122.09(15) . . ?
C6 C1 B1 122.80(15) . . ?
C3 C2 C1 122.65(16) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 121.14(16) . . ?
C4 C3 C7 120.16(16) . . ?
C2 C3 C7 118.70(16) . . ?
C3 C4 C5 117.47(16) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 121.26(16) . . ?
C4 C5 C8 118.84(16) . . ?
C6 C5 C8 119.82(16) . . ?
C5 C6 C1 122.41(16) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
F1 C7 F3 106.18(15) . . ?
F1 C7 F2 106.02(17) . . ?
F3 C7 F2 105.59(16) . . ?
F1 C7 C3 112.93(16) . . ?
F3 C7 C3 113.12(16) . . ?
F2 C7 C3 112.39(15) . . ?
F5 C8 F4 106.58(16) . . ?
F5 C8 F6 106.47(17) . . ?
F4 C8 F6 105.39(15) . . ?
F5 C8 C5 112.91(16) . . ?
F4 C8 C5 113.28(16) . . ?
F6 C8 C5 111.65(16) . . ?
C14 C9 C10 115.60(16) . . ?
C14 C9 B1 122.28(16) . . ?
C10 C9 B1 121.94(16) . . ?
C11 C10 C9 122.21(17) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 121.09(18) . . ?
C12 C11 C15 118.87(18) . . ?
C10 C11 C15 120.01(18) . . ?
C13 C12 C11 118.05(17) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 120.75(18) . . ?
C12 C13 C16 120.69(17) . . ?
C14 C13 C16 118.54(17) . . ?
C9 C14 C13 122.27(17) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
F8B C15 F7B 108.8(10) . . ?
F8B C15 F9B 101.6(11) . . ?
F7B C15 F9B 101.1(7) . . ?
F9A C15 F8A 110.2(5) . . ?
F9A C15 F7A 103.4(5) . . ?
F8A C15 F7A 106.8(5) . . ?
F8B C15 C11 116.6(7) . . ?
F7B C15 C11 114.7(4) . . ?
F9B C15 C11 112.2(5) . . ?
F9A C15 C11 113.4(3) . . ?
F8A C15 C11 110.8(3) . . ?
F7A C15 C11 111.9(3) . . ?
F10 C16 F12 107.27(18) . . ?
F10 C16 F11 104.8(2) . . ?
F12 C16 F11 105.65(18) . . ?
F10 C16 C13 112.43(17) . . ?
F12 C16 C13 113.67(18) . . ?
F11 C16 C13 112.38(17) . . ?
C18 C17 C22 115.21(16) . . ?
C18 C17 B1 121.87(15) . . ?
C22 C17 B1 122.72(15) . . ?
C19 C18 C17 122.52(16) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 121.16(16) . . ?
C18 C19 C23 119.49(16) . . ?
C20 C19 C23 119.31(16) . . ?
C21 C20 C19 117.44(17) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C22 C21 C20 121.34(16) . . ?
C22 C21 C24 119.33(17) . . ?
C20 C21 C24 119.28(17) . . ?
C21 C22 C17 122.31(16) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
F15 C23 F13 106.61(16) . . ?
F15 C23 F14 106.54(17) . . ?
F13 C23 F14 104.59(16) . . ?
F15 C23 C19 113.67(15) . . ?
F13 C23 C19 112.51(16) . . ?
F14 C23 C19 112.28(16) . . ?
F17 C24 F18 108.7(2) . . ?
F17 C24 F16 107.2(2) . . ?
F18 C24 F16 102.08(19) . . ?
F17 C24 C21 114.18(17) . . ?
F18 C24 C21 112.87(17) . . ?
F16 C24 C21 110.94(18) . . ?
C26 C25 C30 115.54(16) . . ?
C26 C25 B1 123.60(15) . . ?
C30 C25 B1 120.44(16) . . ?
C27 C26 C25 122.41(17) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 120.94(18) . . ?
C28 C27 C31 119.93(17) . . ?
C26 C27 C31 119.12(17) . . ?
C27 C28 C29 117.89(17) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C30 120.91(17) . . ?
C28 C29 C32 118.64(17) . . ?
C30 C29 C32 120.43(17) . . ?
C29 C30 C25 122.31(17) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F19B C31 F21B 102.1(7) . . ?
F21A C31 F19A 107.1(3) . . ?
F21A C31 F20A 106.0(3) . . ?
F19A C31 F20A 105.0(3) . . ?
F19B C31 F20B 105.7(7) . . ?
F21B C31 F20B 103.0(7) . . ?
F21A C31 C27 114.48(19) . . ?
F19B C31 C27 114.3(3) . . ?
F21B C31 C27 116.6(3) . . ?
F19A C31 C27 111.5(2) . . ?
F20A C31 C27 112.1(2) . . ?
F20B C31 C27 113.7(3) . . ?
F22B C32 F23B 107.8(8) . . ?
F22A C32 F23A 107.3(3) . . ?
F22A C32 F24A 106.1(3) . . ?
F23A C32 F24A 103.8(2) . . ?
F22B C32 F24B 113.0(8) . . ?
F23B C32 F24B 96.8(7) . . ?
F22B C32 C29 117.9(4) . . ?
F22A C32 C29 113.7(2) . . ?
F23B C32 C29 107.8(5) . . ?
F23A C32 C29 112.15(18) . . ?
F24A C32 C29 113.04(18) . . ?
F24B C32 C29 111.1(4) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C35 113.25(17) . . ?
N1 C34 Na1 49.57(9) . . ?
C35 C34 Na1 76.57(11) . . ?
N1 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
Na1 C34 H34A 155.8 . . ?
N1 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
Na1 C34 H34B 91.8 . . ?
H34A C34 H34B 107.7 . . ?
N2 C35 C34 112.93(16) . . ?
N2 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
N2 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 115.33(17) . . ?
N2 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
N2 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 115.42(18) . . ?
C39 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
N3 C39 C38 115.81(17) . . ?
N3 C39 H39A 108.3 . . ?
C38 C39 H39A 108.3 . . ?
N3 C39 H39B 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 113.54(17) . . ?
N3 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N3 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N4 C42 C41 113.41(16) . . ?
N4 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N4 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 115.14(18) . . ?
N4 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
N4 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C44 114.62(17) . . ?
C46 C45 H45A 108.6 . . ?
C44 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
N1 C46 C45 115.42(17) . . ?
N1 C46 H46A 108.4 . . ?
C45 C46 H46A 108.4 . . ?
N1 C46 H46B 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
O1 C47 C48 106.0(2) . . ?
O1 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
O1 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 C49 98.2(2) . . ?
C47 C48 H48A 112.1 . . ?
C49 C48 H48A 112.1 . . ?
C47 C48 H48B 112.1 . . ?
C49 C48 H48B 112.1 . . ?
H48A C48 H48B 109.8 . . ?
C50 C49 C48 103.2(2) . . ?
C50 C49 H49A 111.1 . . ?
C48 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
O1 C50 C49 105.7(2) . . ?
O1 C50 H50A 110.6 . . ?
C49 C50 H50A 110.6 . . ?
O1 C50 H50B 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C17 B1 C9 112.40(14) . . ?
C17 B1 C25 107.97(14) . . ?
C9 B1 C25 107.30(14) . . ?
C17 B1 C1 108.57(14) . . ?
C9 B1 C1 108.16(14) . . ?
C25 B1 C1 112.51(14) . . ?
C46 N1 C33 109.30(17) . . ?
C46 N1 C34 109.11(16) . . ?
C33 N1 C34 109.70(16) . . ?
C46 N1 Na1 116.17(12) . . ?
C33 N1 Na1 109.36(13) . . ?
C34 N1 Na1 102.94(12) . . ?
C36 N2 C37 109.84(17) . . ?
C36 N2 C35 109.61(17) . . ?
C37 N2 C35 109.36(16) . . ?
C36 N2 Na1 107.08(13) . . ?
C37 N2 Na1 117.54(12) . . ?
C35 N2 Na1 103.06(12) . . ?
C40 N3 C39 109.41(16) . . ?
C40 N3 C41 110.36(16) . . ?
C39 N3 C41 108.92(16) . . ?
C40 N3 Na1 105.19(14) . . ?
C39 N3 Na1 118.06(12) . . ?
C41 N3 Na1 104.70(11) . . ?
C44 N4 C43 109.24(17) . . ?
C44 N4 C42 109.98(17) . . ?
C43 N4 C42 108.50(16) . . ?
C44 N4 Na1 115.51(12) . . ?
C43 N4 Na1 108.97(14) . . ?
C42 N4 Na1 104.37(12) . . ?
O1 Na1 N1 113.43(7) . . ?
O1 Na1 N3 122.66(7) . . ?
N1 Na1 N3 123.89(6) . . ?
O1 Na1 N2 103.36(7) . . ?
N1 Na1 N2 77.94(6) . . ?
N3 Na1 N2 88.00(6) . . ?
O1 Na1 N4 106.29(7) . . ?
N1 Na1 N4 89.48(6) . . ?
N3 Na1 N4 76.82(6) . . ?
N2 Na1 N4 150.34(7) . . ?
O1 Na1 C34 122.30(7) . . ?
N1 Na1 C34 27.48(5) . . ?
N3 Na1 C34 108.84(6) . . ?
N2 Na1 C34 51.73(6) . . ?
N4 Na1 C34 109.25(6) . . ?
C50 O1 C47 108.85(19) . . ?
C50 O1 Na1 129.96(16) . . ?
C47 O1 Na1 120.82(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(3) . . . . ?
B1 C1 C2 C3 177.30(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C7 -178.54(17) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C7 C3 C4 C5 178.74(17) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 C8 176.74(17) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C8 C5 C6 C1 -176.53(17) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
B1 C1 C6 C5 -177.65(17) . . . . ?
C4 C3 C7 F1 -105.4(2) . . . . ?
C2 C3 C7 F1 73.5(2) . . . . ?
C4 C3 C7 F3 15.3(3) . . . . ?
C2 C3 C7 F3 -165.88(17) . . . . ?
C4 C3 C7 F2 134.72(19) . . . . ?
C2 C3 C7 F2 -46.4(2) . . . . ?
C4 C5 C8 F5 153.84(18) . . . . ?
C6 C5 C8 F5 -29.1(3) . . . . ?
C4 C5 C8 F4 32.6(3) . . . . ?
C6 C5 C8 F4 -150.40(17) . . . . ?
C4 C5 C8 F6 -86.2(2) . . . . ?
C6 C5 C8 F6 90.8(2) . . . . ?
C14 C9 C10 C11 1.2(3) . . . . ?
B1 C9 C10 C11 -174.11(17) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C15 177.99(18) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C15 C11 C12 C13 -178.73(19) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 C16 178.60(18) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
B1 C9 C14 C13 173.45(16) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C16 C13 C14 C9 -177.24(17) . . . . ?
C12 C11 C15 F8B -65.1(17) . . . . ?
C10 C11 C15 F8B 116.9(17) . . . . ?
C12 C11 C15 F7B 166.1(8) . . . . ?
C10 C11 C15 F7B -11.9(9) . . . . ?
C12 C11 C15 F9B 51.5(10) . . . . ?
C10 C11 C15 F9B -126.5(10) . . . . ?
C12 C11 C15 F9A -155.5(6) . . . . ?
C10 C11 C15 F9A 26.6(7) . . . . ?
C12 C11 C15 F8A 80.0(5) . . . . ?
C10 C11 C15 F8A -97.9(5) . . . . ?
C12 C11 C15 F7A -39.0(4) . . . . ?
C10 C11 C15 F7A 143.0(4) . . . . ?
C12 C13 C16 F10 -115.4(2) . . . . ?
C14 C13 C16 F10 63.1(3) . . . . ?
C12 C13 C16 F12 6.7(3) . . . . ?
C14 C13 C16 F12 -174.80(18) . . . . ?
C12 C13 C16 F11 126.6(2) . . . . ?
C14 C13 C16 F11 -54.9(2) . . . . ?
C22 C17 C18 C19 1.0(2) . . . . ?
B1 C17 C18 C19 -174.02(16) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C17 C18 C19 C23 -179.17(16) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C23 C19 C20 C21 178.41(16) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C19 C20 C21 C24 178.08(17) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C24 C21 C22 C17 -178.29(17) . . . . ?
C18 C17 C22 C21 -0.1(3) . . . . ?
B1 C17 C22 C21 174.90(16) . . . . ?
C18 C19 C23 F15 -158.45(17) . . . . ?
C20 C19 C23 F15 23.6(3) . . . . ?
C18 C19 C23 F13 -37.1(2) . . . . ?
C20 C19 C23 F13 144.90(17) . . . . ?
C18 C19 C23 F14 80.5(2) . . . . ?
C20 C19 C23 F14 -97.4(2) . . . . ?
C22 C21 C24 F17 -160.9(2) . . . . ?
C20 C21 C24 F17 21.4(3) . . . . ?
C22 C21 C24 F18 -36.1(3) . . . . ?
C20 C21 C24 F18 146.2(2) . . . . ?
C22 C21 C24 F16 77.8(2) . . . . ?
C20 C21 C24 F16 -99.9(2) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
B1 C25 C26 C27 -172.78(16) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C25 C26 C27 C31 179.33(17) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C31 C27 C28 C29 -179.07(17) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C27 C28 C29 C32 177.88(17) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C32 C29 C30 C25 -177.49(16) . . . . ?
C26 C25 C30 C29 -0.4(2) . . . . ?
B1 C25 C30 C29 172.45(16) . . . . ?
C28 C27 C31 F21A -9.4(4) . . . . ?
C26 C27 C31 F21A 171.8(3) . . . . ?
C28 C27 C31 F19B -75.4(8) . . . . ?
C26 C27 C31 F19B 105.8(8) . . . . ?
C28 C27 C31 F21B 165.7(8) . . . . ?
C26 C27 C31 F21B -13.2(8) . . . . ?
C28 C27 C31 F19A 112.4(4) . . . . ?
C26 C27 C31 F19A -66.4(4) . . . . ?
C28 C27 C31 F20A -130.2(4) . . . . ?
C26 C27 C31 F20A 51.0(4) . . . . ?
C28 C27 C31 F20B 46.0(8) . . . . ?
C26 C27 C31 F20B -132.8(8) . . . . ?
C28 C29 C32 F22B -160.7(10) . . . . ?
C30 C29 C32 F22B 17.5(10) . . . . ?
C28 C29 C32 F22A 39.7(4) . . . . ?
C30 C29 C32 F22A -142.1(3) . . . . ?
C28 C29 C32 F23B 77.0(7) . . . . ?
C30 C29 C32 F23B -104.8(7) . . . . ?
C28 C29 C32 F23A -82.3(3) . . . . ?
C30 C29 C32 F23A 95.9(3) . . . . ?
C28 C29 C32 F24A 160.8(2) . . . . ?
C30 C29 C32 F24A -21.0(3) . . . . ?
C28 C29 C32 F24B -27.9(8) . . . . ?
C30 C29 C32 F24B 150.2(8) . . . . ?
N1 C34 C35 N2 67.0(2) . . . . ?
Na1 C34 C35 N2 32.92(14) . . . . ?
N2 C37 C38 C39 80.5(2) . . . . ?
C37 C38 C39 N3 -79.0(2) . . . . ?
N3 C41 C42 N4 63.7(2) . . . . ?
N4 C44 C45 C46 83.2(2) . . . . ?
C44 C45 C46 N1 -83.1(2) . . . . ?
O1 C47 C48 C49 41.5(3) . . . . ?
C47 C48 C49 C50 -37.0(3) . . . . ?
C48 C49 C50 O1 20.0(3) . . . . ?
C18 C17 B1 C9 -157.58(15) . . . . ?
C22 C17 B1 C9 27.8(2) . . . . ?
C18 C17 B1 C25 84.27(19) . . . . ?
C22 C17 B1 C25 -90.39(19) . . . . ?
C18 C17 B1 C1 -38.0(2) . . . . ?
C22 C17 B1 C1 147.37(16) . . . . ?
C14 C9 B1 C17 42.2(2) . . . . ?
C10 C9 B1 C17 -142.74(16) . . . . ?
C14 C9 B1 C25 160.76(16) . . . . ?
C10 C9 B1 C25 -24.2(2) . . . . ?
C14 C9 B1 C1 -77.6(2) . . . . ?
C10 C9 B1 C1 97.41(18) . . . . ?
C26 C25 B1 C17 -146.13(16) . . . . ?
C30 C25 B1 C17 41.6(2) . . . . ?
C26 C25 B1 C9 92.50(19) . . . . ?
C30 C25 B1 C9 -79.76(19) . . . . ?
C26 C25 B1 C1 -26.3(2) . . . . ?
C30 C25 B1 C1 161.39(15) . . . . ?
C2 C1 B1 C17 -94.22(19) . . . . ?
C6 C1 B1 C17 83.0(2) . . . . ?
C2 C1 B1 C9 28.0(2) . . . . ?
C6 C1 B1 C9 -154.73(16) . . . . ?
C2 C1 B1 C25 146.34(16) . . . . ?
C6 C1 B1 C25 -36.4(2) . . . . ?
C45 C46 N1 C33 -76.8(2) . . . . ?
C45 C46 N1 C34 163.23(17) . . . . ?
C45 C46 N1 Na1 47.5(2) . . . . ?
C35 C34 N1 C46 -169.69(16) . . . . ?
Na1 C34 N1 C46 -123.96(16) . . . . ?
C35 C34 N1 C33 70.6(2) . . . . ?
Na1 C34 N1 C33 116.33(18) . . . . ?
C35 C34 N1 Na1 -45.74(18) . . . . ?
C38 C37 N2 C36 74.6(2) . . . . ?
C38 C37 N2 C35 -165.03(18) . . . . ?
C38 C37 N2 Na1 -48.1(2) . . . . ?
C34 C35 N2 C36 -157.40(18) . . . . ?
C34 C35 N2 C37 82.1(2) . . . . ?
C34 C35 N2 Na1 -43.65(18) . . . . ?
C38 C39 N3 C40 -74.4(2) . . . . ?
C38 C39 N3 C41 164.92(17) . . . . ?
C38 C39 N3 Na1 45.8(2) . . . . ?
C42 C41 N3 C40 68.9(2) . . . . ?
C42 C41 N3 C39 -170.92(16) . . . . ?
C42 C41 N3 Na1 -43.77(18) . . . . ?
C45 C44 N4 C43 75.7(2) . . . . ?
C45 C44 N4 C42 -165.28(17) . . . . ?
C45 C44 N4 Na1 -47.5(2) . . . . ?
C41 C42 N4 C44 82.2(2) . . . . ?
C41 C42 N4 C43 -158.38(19) . . . . ?
C41 C42 N4 Na1 -42.3(2) . . . . ?
C49 C50 O1 C47 5.7(3) . . . . ?
C49 C50 O1 Na1 -167.22(18) . . . . ?
C48 C47 O1 C50 -31.7(3) . . . . ?
C48 C47 O1 Na1 141.98(19) . . . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 987720'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Me3tacnH][BArF]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C9 H22 N3'
_chemical_formula_sum            'C41 H34 B F24 N3'
_chemical_formula_weight         1035.52

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.6774(13)
_cell_length_b                   10.7714(14)
_cell_length_c                   10.8244(14)
_cell_angle_alpha                83.284(6)
_cell_angle_beta                 82.174(6)
_cell_angle_gamma                82.924(6)
_cell_volume                     1103.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8523
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9887
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10486
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7226
_reflns_number_gt                6025
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

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

 The hydrogen attached to N1 was located in the Fourier difference map but
 was added as an idealised sp3 hydrogen using the HFIX 13 command. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+1.3792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(6)
_refine_ls_number_reflns         7226
_refine_ls_number_parameters     675
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4011(4) -0.1351(3) 0.5850(3) 0.0174(7) Uani 1 1 d . . .
C2 C 0.3695(3) -0.2173(3) 0.5050(3) 0.0168(7) Uani 1 1 d . . .
H2 H 0.3841 -0.3052 0.5288 0.020 Uiso 1 1 calc R . .
C3 C 0.3174(3) -0.1758(3) 0.3918(3) 0.0180(7) Uani 1 1 d . . .
C4 C 0.2937(4) -0.0489(4) 0.3535(4) 0.0228(8) Uani 1 1 d . . .
H4 H 0.2598 -0.0205 0.2756 0.027 Uiso 1 1 calc R . .
C5 C 0.3208(4) 0.0360(3) 0.4317(4) 0.0225(8) Uani 1 1 d . . .
C6 C 0.3720(4) -0.0070(3) 0.5441(3) 0.0209(8) Uani 1 1 d . . .
H6 H 0.3885 0.0533 0.5963 0.025 Uiso 1 1 calc R . .
C7 C 0.2816(4) -0.2686(4) 0.3123(4) 0.0227(8) Uani 1 1 d . . .
C8 C 0.3017(5) 0.1741(4) 0.3939(4) 0.0310(9) Uani 1 1 d . . .
C9 C 0.6472(4) -0.1758(3) 0.6709(3) 0.0195(7) Uani 1 1 d . . .
C10 C 0.7518(4) -0.2692(4) 0.7063(3) 0.0208(8) Uani 1 1 d . . .
H10 H 0.7251 -0.3415 0.7590 0.025 Uiso 1 1 calc R . .
C11 C 0.8944(4) -0.2606(4) 0.6673(4) 0.0243(8) Uani 1 1 d . . .
C12 C 0.9387(4) -0.1566(4) 0.5921(4) 0.0304(9) Uani 1 1 d . . .
H12 H 1.0354 -0.1504 0.5646 0.036 Uiso 1 1 calc R . .
C13 C 0.8366(5) -0.0621(4) 0.5587(5) 0.0415(12) Uani 1 1 d . B .
C14 C 0.6960(4) -0.0717(4) 0.5956(5) 0.0346(10) Uani 1 1 d . . .
H14 H 0.6295 -0.0049 0.5689 0.042 Uiso 1 1 calc R . .
C15 C 0.9984(4) -0.3671(5) 0.7073(5) 0.0419(12) Uani 1 1 d . . .
C16 C 0.8810(5) 0.0503(5) 0.4757(6) 0.091(3) Uani 1 1 d D . .
C17 C 0.4411(3) -0.3234(3) 0.7687(3) 0.0149(7) Uani 1 1 d . . .
C18 C 0.3506(3) -0.3509(3) 0.8782(3) 0.0165(7) Uani 1 1 d . . .
H18 H 0.3107 -0.2842 0.9264 0.020 Uiso 1 1 calc R . .
C19 C 0.3167(4) -0.4721(3) 0.9192(3) 0.0168(7) Uani 1 1 d . . .
C20 C 0.3741(4) -0.5719(3) 0.8519(4) 0.0214(8) Uani 1 1 d . . .
H20 H 0.3498 -0.6545 0.8787 0.026 Uiso 1 1 calc R . .
C21 C 0.4666(4) -0.5495(3) 0.7457(4) 0.0240(8) Uani 1 1 d . . .
C22 C 0.5001(4) -0.4275(3) 0.7058(3) 0.0192(7) Uani 1 1 d . . .
H22 H 0.5657 -0.4147 0.6330 0.023 Uiso 1 1 calc R . .
C23 C 0.2232(4) -0.4977(3) 1.0386(4) 0.0213(8) Uani 1 1 d . . .
C24 C 0.5325(5) -0.6536(4) 0.6700(5) 0.0395(11) Uani 1 1 d . . .
C25 C 0.4196(3) -0.0830(3) 0.8166(3) 0.0163(7) Uani 1 1 d . . .
C26 C 0.5057(4) -0.0336(3) 0.8879(3) 0.0170(7) Uani 1 1 d . . .
H26 H 0.6038 -0.0589 0.8767 0.020 Uiso 1 1 calc R . .
C27 C 0.4525(4) 0.0516(3) 0.9752(3) 0.0184(7) Uani 1 1 d . . .
C28 C 0.3106(4) 0.0903(3) 0.9945(4) 0.0210(8) Uani 1 1 d . . .
H28 H 0.2746 0.1483 1.0538 0.025 Uiso 1 1 calc R . .
C29 C 0.2214(4) 0.0432(3) 0.9260(4) 0.0218(8) Uani 1 1 d . . .
C30 C 0.2749(4) -0.0410(3) 0.8385(3) 0.0191(7) Uani 1 1 d . . .
H30 H 0.2120 -0.0713 0.7919 0.023 Uiso 1 1 calc R . .
C31 C 0.5491(4) 0.1010(4) 1.0484(4) 0.0262(8) Uani 1 1 d . . .
C32 C 0.0695(4) 0.0909(4) 0.9399(4) 0.0321(10) Uani 1 1 d . . .
N1A N 0.8461(10) 0.4790(7) 0.3163(10) 0.0229(7) Uani 0.524(8) 1 d P A 1
H1A H 0.8662 0.5229 0.2379 0.028 Uiso 0.524(8) 1 calc PR A 1
N2A N 0.7981(8) 0.7137(7) 0.2085(8) 0.0229(7) Uani 0.524(8) 1 d P A 1
N3A N 0.7306(10) 0.4986(8) 0.0994(11) 0.0229(7) Uani 0.524(8) 1 d P A 1
C33A C 0.9802(16) 0.4216(10) 0.3519(13) 0.0316(9) Uani 0.524(8) 1 d P A 1
H33A H 1.0369 0.4874 0.3645 0.047 Uiso 0.524(8) 1 calc PR A 1
H33B H 1.0294 0.3723 0.2854 0.047 Uiso 0.524(8) 1 calc PR A 1
H33C H 0.9650 0.3662 0.4299 0.047 Uiso 0.524(8) 1 calc PR A 1
C34A C 0.7619(11) 0.4312(10) -0.0134(12) 0.0316(9) Uani 0.524(8) 1 d P A 1
H34A H 0.8043 0.3456 0.0090 0.047 Uiso 0.524(8) 1 calc PR A 1
H34B H 0.8274 0.4754 -0.0752 0.047 Uiso 0.524(8) 1 calc PR A 1
H34C H 0.6749 0.4278 -0.0491 0.047 Uiso 0.524(8) 1 calc PR A 1
C35A C 0.8771(14) 0.8188(11) 0.1466(10) 0.0316(9) Uani 0.524(8) 1 d P A 1
H35A H 0.8313 0.8983 0.1757 0.047 Uiso 0.524(8) 1 calc PR A 1
H35B H 0.8787 0.8226 0.0556 0.047 Uiso 0.524(8) 1 calc PR A 1
H35C H 0.9735 0.8049 0.1678 0.047 Uiso 0.524(8) 1 calc PR A 1
C36A C 0.7629(10) 0.3772(9) 0.2956(11) 0.032(2) Uani 0.524(8) 1 d P A 1
H36A H 0.7136 0.3437 0.3765 0.038 Uiso 0.524(8) 1 calc PR A 1
H36B H 0.8263 0.3076 0.2596 0.038 Uiso 0.524(8) 1 calc PR A 1
C37A C 0.6574(10) 0.4301(10) 0.2067(9) 0.031(2) Uani 0.524(8) 1 d P A 1
H37A H 0.6141 0.3610 0.1794 0.037 Uiso 0.524(8) 1 calc PR A 1
H37B H 0.5823 0.4869 0.2491 0.037 Uiso 0.524(8) 1 calc PR A 1
C38A C 0.6680(10) 0.6265(12) 0.0643(10) 0.030(2) Uani 0.524(8) 1 d P A 1
H38A H 0.5722 0.6228 0.0435 0.036 Uiso 0.524(8) 1 calc PR A 1
H38B H 0.7241 0.6624 -0.0119 0.036 Uiso 0.524(8) 1 calc PR A 1
C39A C 0.6600(9) 0.7126(8) 0.1664(10) 0.034(2) Uani 0.524(8) 1 d P A 1
H39A H 0.6249 0.7990 0.1344 0.040 Uiso 0.524(8) 1 calc PR A 1
H39B H 0.5927 0.6843 0.2384 0.040 Uiso 0.524(8) 1 calc PR A 1
C40A C 0.7927(11) 0.7074(11) 0.3411(10) 0.032(2) Uani 0.524(8) 1 d P A 1
H40A H 0.7172 0.7698 0.3746 0.039 Uiso 0.524(8) 1 calc PR A 1
H40B H 0.8829 0.7273 0.3632 0.039 Uiso 0.524(8) 1 calc PR A 1
C41A C 0.7645(10) 0.5751(9) 0.3990(8) 0.030(2) Uani 0.524(8) 1 d P A 1
H41A H 0.7939 0.5598 0.4840 0.036 Uiso 0.524(8) 1 calc PR A 1
H41B H 0.6629 0.5669 0.4063 0.036 Uiso 0.524(8) 1 calc PR A 1
N1B N 0.8471(11) 0.5123(8) 0.3221(12) 0.0229(7) Uani 0.476(8) 1 d P A 2
H1B H 0.8704 0.5310 0.2362 0.028 Uiso 0.476(8) 1 calc PR A 2
N2B N 0.7899(8) 0.7167(8) 0.1592(9) 0.0229(7) Uani 0.476(8) 1 d P A 2
N3B N 0.7503(11) 0.4698(9) 0.1082(12) 0.0229(7) Uani 0.476(8) 1 d P A 2
C33B C 0.9794(18) 0.4468(12) 0.3683(15) 0.0316(9) Uani 0.476(8) 1 d P A 2
H33D H 0.9651 0.4323 0.4600 0.047 Uiso 0.476(8) 1 calc PR A 2
H33E H 1.0560 0.4994 0.3420 0.047 Uiso 0.476(8) 1 calc PR A 2
H33F H 1.0032 0.3660 0.3331 0.047 Uiso 0.476(8) 1 calc PR A 2
C34B C 0.7965(12) 0.4071(11) -0.0049(14) 0.0316(9) Uani 0.476(8) 1 d P A 2
H34D H 0.7191 0.3663 -0.0264 0.047 Uiso 0.476(8) 1 calc PR A 2
H34E H 0.8759 0.3436 0.0097 0.047 Uiso 0.476(8) 1 calc PR A 2
H34F H 0.8257 0.4692 -0.0742 0.047 Uiso 0.476(8) 1 calc PR A 2
C35B C 0.8746(16) 0.8139(12) 0.1079(11) 0.0316(9) Uani 0.476(8) 1 d P A 2
H35D H 0.8156 0.8945 0.1012 0.047 Uiso 0.476(8) 1 calc PR A 2
H35E H 0.9204 0.7957 0.0245 0.047 Uiso 0.476(8) 1 calc PR A 2
H35F H 0.9461 0.8182 0.1627 0.047 Uiso 0.476(8) 1 calc PR A 2
C36B C 0.7235(11) 0.4355(11) 0.3347(9) 0.028(2) Uani 0.476(8) 1 d P A 2
H36C H 0.7310 0.3686 0.4052 0.034 Uiso 0.476(8) 1 calc PR A 2
H36D H 0.6350 0.4904 0.3533 0.034 Uiso 0.476(8) 1 calc PR A 2
C37B C 0.7206(14) 0.3768(11) 0.2154(11) 0.032(2) Uani 0.476(8) 1 d P A 2
H37C H 0.7919 0.3027 0.2105 0.039 Uiso 0.476(8) 1 calc PR A 2
H37D H 0.6273 0.3485 0.2145 0.039 Uiso 0.476(8) 1 calc PR A 2
C38B C 0.6336(11) 0.5741(12) 0.0964(11) 0.031(2) Uani 0.476(8) 1 d P A 2
H38C H 0.5673 0.5722 0.1746 0.038 Uiso 0.476(8) 1 calc PR A 2
H38D H 0.5816 0.5626 0.0265 0.038 Uiso 0.476(8) 1 calc PR A 2
C39B C 0.6928(11) 0.6995(10) 0.0719(11) 0.034(2) Uani 0.476(8) 1 d P A 2
H39C H 0.7422 0.7076 -0.0145 0.041 Uiso 0.476(8) 1 calc PR A 2
H39D H 0.6142 0.7676 0.0772 0.041 Uiso 0.476(8) 1 calc PR A 2
C40B C 0.7256(11) 0.7228(9) 0.2872(11) 0.033(2) Uani 0.476(8) 1 d P A 2
H40C H 0.6292 0.6982 0.2966 0.039 Uiso 0.476(8) 1 calc PR A 2
H40D H 0.7202 0.8097 0.3102 0.039 Uiso 0.476(8) 1 calc PR A 2
C41B C 0.8144(11) 0.6336(13) 0.3718(11) 0.033(2) Uani 0.476(8) 1 d P A 2
H41C H 0.9024 0.6695 0.3775 0.040 Uiso 0.476(8) 1 calc PR A 2
H41D H 0.7627 0.6228 0.4571 0.040 Uiso 0.476(8) 1 calc PR A 2
B1 B 0.4774(4) -0.1808(4) 0.7120(4) 0.0167(8) Uani 1 1 d . . .
F1 F 0.3467(3) -0.3840(2) 0.3360(2) 0.0364(6) Uani 1 1 d . . .
F2 F 0.1441(2) -0.2825(3) 0.3303(3) 0.0468(7) Uani 1 1 d . . .
F3 F 0.3130(3) -0.2357(2) 0.1903(2) 0.0417(7) Uani 1 1 d . . .
F4 F 0.2319(3) 0.2029(2) 0.2929(2) 0.0428(7) Uani 1 1 d . . .
F5 F 0.2288(3) 0.2387(2) 0.4849(2) 0.0390(6) Uani 1 1 d . . .
F6 F 0.4240(3) 0.2230(2) 0.3642(3) 0.0419(7) Uani 1 1 d . . .
F7 F 1.0080(3) -0.3753(3) 0.8310(3) 0.0620(9) Uani 1 1 d . . .
F8 F 0.9620(3) -0.4792(3) 0.6879(3) 0.0537(8) Uani 1 1 d . . .
F9 F 1.1267(3) -0.3583(3) 0.6485(3) 0.0722(12) Uani 1 1 d . . .
F10A F 0.9940(8) 0.0869(7) 0.5335(9) 0.0910(12) Uani 0.504(6) 1 d PD B 1
F11A F 0.7947(8) 0.1516(6) 0.4944(11) 0.0910(12) Uani 0.504(6) 1 d PD B 1
F12A F 0.9482(12) 0.0092(8) 0.3675(10) 0.0910(12) Uani 0.504(6) 1 d PD B 1
F10B F 0.9621(12) 0.0381(8) 0.3721(10) 0.0910(12) Uani 0.496(6) 1 d PD B 2
F11B F 0.9402(9) 0.1355(7) 0.5148(9) 0.0910(12) Uani 0.496(6) 1 d PD B 2
F12B F 0.7686(7) 0.1163(7) 0.4137(10) 0.0910(12) Uani 0.496(6) 1 d PD B 2
F13 F 0.1332(2) -0.3993(2) 1.0698(2) 0.0321(6) Uani 1 1 d . . .
F14 F 0.2972(2) -0.5310(2) 1.1368(2) 0.0344(6) Uani 1 1 d . . .
F15 F 0.1469(3) -0.5933(2) 1.0366(2) 0.0378(6) Uani 1 1 d . . .
F16 F 0.4937(5) -0.7636(3) 0.7154(4) 0.1017(17) Uani 1 1 d . . .
F17 F 0.5017(4) -0.6358(3) 0.5531(3) 0.0623(9) Uani 1 1 d . . .
F18 F 0.6730(3) -0.6593(3) 0.6551(3) 0.0675(10) Uani 1 1 d . . .
F19 F 0.6794(3) 0.1017(3) 0.9910(3) 0.0421(7) Uani 1 1 d . . .
F20 F 0.5047(3) 0.2198(2) 1.0742(3) 0.0482(8) Uani 1 1 d . . .
F21 F 0.5599(3) 0.0345(2) 1.1602(2) 0.0395(6) Uani 1 1 d . . .
F22 F 0.0175(3) 0.1033(3) 1.0587(3) 0.0554(8) Uani 1 1 d . . .
F23 F 0.0456(3) 0.2045(2) 0.8775(3) 0.0546(8) Uani 1 1 d . . .
F24 F -0.0097(2) 0.0164(3) 0.8976(3) 0.0479(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(5) . ?
C1 C6 1.405(5) . ?
C1 B1 1.645(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 C7 1.492(5) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 C8 1.492(5) . ?
C6 H6 0.9500 . ?
C7 F3 1.330(5) . ?
C7 F1 1.335(4) . ?
C7 F2 1.343(4) . ?
C8 F6 1.339(5) . ?
C8 F5 1.343(5) . ?
C8 F4 1.348(5) . ?
C9 C10 1.397(5) . ?
C9 C14 1.399(5) . ?
C9 B1 1.649(5) . ?
C10 C11 1.398(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 C15 1.495(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 C16 1.492(7) . ?
C14 H14 0.9500 . ?
C15 F9 1.325(5) . ?
C15 F8 1.346(6) . ?
C15 F7 1.347(6) . ?
C16 F11B 1.279(8) . ?
C16 F10B 1.289(9) . ?
C16 F11A 1.308(7) . ?
C16 F12A 1.354(9) . ?
C16 F12B 1.427(8) . ?
C16 F10A 1.446(8) . ?
C17 C18 1.400(5) . ?
C17 C22 1.400(5) . ?
C17 B1 1.647(5) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C23 1.491(5) . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(5) . ?
C21 C24 1.494(6) . ?
C22 H22 0.9500 . ?
C23 F13 1.331(4) . ?
C23 F15 1.343(4) . ?
C23 F14 1.351(4) . ?
C24 F16 1.307(5) . ?
C24 F17 1.326(6) . ?
C24 F18 1.342(6) . ?
C25 C26 1.398(5) . ?
C25 C30 1.414(5) . ?
C25 B1 1.633(5) . ?
C26 C27 1.398(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 C31 1.486(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(5) . ?
C29 C32 1.489(5) . ?
C30 H30 0.9500 . ?
C31 F19 1.328(5) . ?
C31 F21 1.342(5) . ?
C31 F20 1.348(4) . ?
C32 F22 1.331(5) . ?
C32 F24 1.332(5) . ?
C32 F23 1.336(5) . ?
N1A C33A 1.449(18) . ?
N1A C36A 1.491(12) . ?
N1A C41A 1.523(12) . ?
N1A H1A 0.9300 . ?
N2A C40A 1.423(12) . ?
N2A C39A 1.472(11) . ?
N2A C35A 1.488(14) . ?
N3A C37A 1.450(14) . ?
N3A C38A 1.463(13) . ?
N3A C34A 1.470(17) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.513(14) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.512(14) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.529(13) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
N1B C41B 1.454(15) . ?
N1B C33B 1.50(2) . ?
N1B C36B 1.519(12) . ?
N1B H1B 0.9300 . ?
N2B C35B 1.423(15) . ?
N2B C40B 1.445(13) . ?
N2B C39B 1.461(14) . ?
N3B C34B 1.457(19) . ?
N3B C37B 1.463(15) . ?
N3B C38B 1.499(14) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.508(16) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.513(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.518(15) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 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
C2 C1 C6 114.6(3) . . ?
C2 C1 B1 123.9(3) . . ?
C6 C1 B1 121.4(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 C7 119.1(3) . . ?
C2 C3 C7 120.1(3) . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 C8 119.0(3) . . ?
C4 C5 C8 120.8(3) . . ?
C5 C6 C1 123.5(3) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
F3 C7 F1 106.6(3) . . ?
F3 C7 F2 106.3(3) . . ?
F1 C7 F2 105.3(3) . . ?
F3 C7 C3 112.8(3) . . ?
F1 C7 C3 113.3(3) . . ?
F2 C7 C3 112.0(3) . . ?
F6 C8 F5 106.3(3) . . ?
F6 C8 F4 106.3(3) . . ?
F5 C8 F4 106.3(3) . . ?
F6 C8 C5 112.4(4) . . ?
F5 C8 C5 112.6(3) . . ?
F4 C8 C5 112.3(3) . . ?
C10 C9 C14 114.9(3) . . ?
C10 C9 B1 125.0(3) . . ?
C14 C9 B1 120.1(3) . . ?
C9 C10 C11 122.5(3) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 C15 120.5(3) . . ?
C10 C11 C15 118.6(3) . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 C16 119.7(4) . . ?
C12 C13 C16 118.4(4) . . ?
C13 C14 C9 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
F9 C15 F8 107.1(4) . . ?
F9 C15 F7 106.9(4) . . ?
F8 C15 F7 105.1(4) . . ?
F9 C15 C11 113.1(4) . . ?
F8 C15 C11 112.2(4) . . ?
F7 C15 C11 112.0(4) . . ?
F11B C16 F10B 98.2(7) . . ?
F11B C16 F11A 67.7(6) . . ?
F10B C16 F11A 122.4(7) . . ?
F11B C16 F12A 113.4(7) . . ?
F10B C16 F12A 15.6(6) . . ?
F11A C16 F12A 130.0(9) . . ?
F11B C16 F12B 105.2(6) . . ?
F10B C16 F12B 93.0(9) . . ?
F11A C16 F12B 45.6(5) . . ?
F12A C16 F12B 92.0(8) . . ?
F11B C16 F10A 30.0(4) . . ?
F10B C16 F10A 91.1(7) . . ?
F11A C16 F10A 96.1(6) . . ?
F12A C16 F10A 102.7(7) . . ?
F12B C16 F10A 134.9(6) . . ?
F11B C16 C13 122.7(7) . . ?
F10B C16 C13 121.0(5) . . ?
F11A C16 C13 112.4(5) . . ?
F12A C16 C13 107.3(5) . . ?
F12B C16 C13 111.9(4) . . ?
F10A C16 C13 104.0(5) . . ?
C18 C17 C22 115.2(3) . . ?
C18 C17 B1 124.4(3) . . ?
C22 C17 B1 120.4(3) . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 C23 118.9(3) . . ?
C18 C19 C23 120.8(3) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 C24 121.2(3) . . ?
C22 C21 C24 118.5(3) . . ?
C21 C22 C17 122.7(3) . . ?
C21 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
F13 C23 F15 106.7(3) . . ?
F13 C23 F14 105.8(3) . . ?
F15 C23 F14 105.2(3) . . ?
F13 C23 C19 113.7(3) . . ?
F15 C23 C19 113.0(3) . . ?
F14 C23 C19 111.8(3) . . ?
F16 C24 F17 105.8(4) . . ?
F16 C24 F18 109.8(4) . . ?
F17 C24 F18 103.0(4) . . ?
F16 C24 C21 113.5(4) . . ?
F17 C24 C21 112.5(4) . . ?
F18 C24 C21 111.5(4) . . ?
C26 C25 C30 115.6(3) . . ?
C26 C25 B1 123.9(3) . . ?
C30 C25 B1 120.5(3) . . ?
C25 C26 C27 122.3(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 C31 119.5(3) . . ?
C26 C27 C31 119.9(3) . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 C32 119.3(3) . . ?
C30 C29 C32 120.2(3) . . ?
C29 C30 C25 122.3(3) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F19 C31 F21 105.8(3) . . ?
F19 C31 F20 106.7(3) . . ?
F21 C31 F20 105.3(3) . . ?
F19 C31 C27 113.7(3) . . ?
F21 C31 C27 112.8(3) . . ?
F20 C31 C27 111.8(3) . . ?
F22 C32 F24 106.5(3) . . ?
F22 C32 F23 105.9(4) . . ?
F24 C32 F23 106.5(4) . . ?
F22 C32 C29 112.5(4) . . ?
F24 C32 C29 113.1(3) . . ?
F23 C32 C29 111.9(3) . . ?
C33A N1A C36A 108.4(7) . . ?
C33A N1A C41A 116.8(9) . . ?
C36A N1A C41A 113.7(8) . . ?
C33A N1A H1A 105.7 . . ?
C36A N1A H1A 105.7 . . ?
C41A N1A H1A 105.7 . . ?
C40A N2A C39A 113.4(8) . . ?
C40A N2A C35A 110.5(7) . . ?
C39A N2A C35A 114.4(7) . . ?
C37A N3A C38A 116.1(9) . . ?
C37A N3A C34A 114.6(8) . . ?
C38A N3A C34A 108.8(9) . . ?
N1A C36A C37A 109.2(7) . . ?
N1A C36A H36A 109.8 . . ?
C37A C36A H36A 109.8 . . ?
N1A C36A H36B 109.8 . . ?
C37A C36A H36B 109.8 . . ?
H36A C36A H36B 108.3 . . ?
N3A C37A C36A 108.1(8) . . ?
N3A C37A H37A 110.1 . . ?
C36A C37A H37A 110.1 . . ?
N3A C37A H37B 110.1 . . ?
C36A C37A H37B 110.1 . . ?
H37A C37A H37B 108.4 . . ?
N3A C38A C39A 113.2(8) . . ?
N3A C38A H38A 108.9 . . ?
C39A C38A H38A 108.9 . . ?
N3A C38A H38B 108.9 . . ?
C39A C38A H38B 108.9 . . ?
H38A C38A H38B 107.7 . . ?
N2A C39A C38A 111.4(7) . . ?
N2A C39A H39A 109.4 . . ?
C38A C39A H39A 109.4 . . ?
N2A C39A H39B 109.4 . . ?
C38A C39A H39B 109.4 . . ?
H39A C39A H39B 108.0 . . ?
N2A C40A C41A 109.3(7) . . ?
N2A C40A H40A 109.8 . . ?
C41A C40A H40A 109.8 . . ?
N2A C40A H40B 109.8 . . ?
C41A C40A H40B 109.8 . . ?
H40A C40A H40B 108.3 . . ?
N1A C41A C40A 109.3(7) . . ?
N1A C41A H41A 109.8 . . ?
C40A C41A H41A 109.8 . . ?
N1A C41A H41B 109.8 . . ?
C40A C41A H41B 109.8 . . ?
H41A C41A H41B 108.3 . . ?
C41B N1B C33B 109.2(9) . . ?
C41B N1B C36B 114.5(9) . . ?
C33B N1B C36B 116.6(9) . . ?
C41B N1B H1B 105.1 . . ?
C33B N1B H1B 105.1 . . ?
C36B N1B H1B 105.1 . . ?
C35B N2B C40B 116.5(8) . . ?
C35B N2B C39B 110.2(8) . . ?
C40B N2B C39B 114.1(8) . . ?
C34B N3B C37B 110.1(9) . . ?
C34B N3B C38B 115.0(9) . . ?
C37B N3B C38B 113.0(10) . . ?
N1B C33B H33D 109.5 . . ?
N1B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N1B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N3B C34B H34D 109.5 . . ?
N3B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N3B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N2B C35B H35D 109.5 . . ?
N2B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
N2B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B N1B 110.4(9) . . ?
C37B C36B H36C 109.6 . . ?
N1B C36B H36C 109.6 . . ?
C37B C36B H36D 109.6 . . ?
N1B C36B H36D 109.6 . . ?
H36C C36B H36D 108.1 . . ?
N3B C37B C36B 109.1(9) . . ?
N3B C37B H37C 109.9 . . ?
C36B C37B H37C 109.9 . . ?
N3B C37B H37D 109.9 . . ?
C36B C37B H37D 109.9 . . ?
H37C C37B H37D 108.3 . . ?
N3B C38B C39B 109.9(9) . . ?
N3B C38B H38C 109.7 . . ?
C39B C38B H38C 109.7 . . ?
N3B C38B H38D 109.7 . . ?
C39B C38B H38D 109.7 . . ?
H38C C38B H38D 108.2 . . ?
N2B C39B C38B 113.8(8) . . ?
N2B C39B H39C 108.8 . . ?
C38B C39B H39C 108.8 . . ?
N2B C39B H39D 108.8 . . ?
C38B C39B H39D 108.8 . . ?
H39C C39B H39D 107.7 . . ?
N2B C40B C41B 108.3(8) . . ?
N2B C40B H40C 110.0 . . ?
C41B C40B H40C 110.0 . . ?
N2B C40B H40D 110.0 . . ?
C41B C40B H40D 110.0 . . ?
H40C C40B H40D 108.4 . . ?
N1B C41B C40B 110.0(9) . . ?
N1B C41B H41C 109.7 . . ?
C40B C41B H41C 109.7 . . ?
N1B C41B H41D 109.7 . . ?
C40B C41B H41D 109.7 . . ?
H41C C41B H41D 108.2 . . ?
C25 B1 C1 108.8(3) . . ?
C25 B1 C17 109.5(3) . . ?
C1 B1 C17 110.2(3) . . ?
C25 B1 C9 109.9(3) . . ?
C1 B1 C9 106.7(3) . . ?
C17 B1 C9 111.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.9(5) . . . . ?
B1 C1 C2 C3 -173.6(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C7 -178.2(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C7 C3 C4 C5 176.7(3) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C3 C4 C5 C8 178.1(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C8 C5 C6 C1 -176.4(4) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
B1 C1 C6 C5 173.4(3) . . . . ?
C4 C3 C7 F3 39.2(5) . . . . ?
C2 C3 C7 F3 -142.9(3) . . . . ?
C4 C3 C7 F1 160.5(3) . . . . ?
C2 C3 C7 F1 -21.6(5) . . . . ?
C4 C3 C7 F2 -80.6(4) . . . . ?
C2 C3 C7 F2 97.2(4) . . . . ?
C6 C5 C8 F6 69.4(5) . . . . ?
C4 C5 C8 F6 -107.8(4) . . . . ?
C6 C5 C8 F5 -50.6(5) . . . . ?
C4 C5 C8 F5 132.2(4) . . . . ?
C6 C5 C8 F4 -170.6(3) . . . . ?
C4 C5 C8 F4 12.1(6) . . . . ?
C14 C9 C10 C11 -1.3(6) . . . . ?
B1 C9 C10 C11 179.2(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C9 C10 C11 C15 -178.3(4) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C15 C11 C12 C13 179.8(5) . . . . ?
C11 C12 C13 C14 -1.6(7) . . . . ?
C11 C12 C13 C16 -179.0(5) . . . . ?
C12 C13 C14 C9 1.2(8) . . . . ?
C16 C13 C14 C9 178.5(5) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
B1 C9 C14 C13 179.8(4) . . . . ?
C12 C11 C15 F9 -9.8(7) . . . . ?
C10 C11 C15 F9 169.4(4) . . . . ?
C12 C11 C15 F8 -131.0(4) . . . . ?
C10 C11 C15 F8 48.2(6) . . . . ?
C12 C11 C15 F7 111.1(4) . . . . ?
C10 C11 C15 F7 -69.7(5) . . . . ?
C14 C13 C16 F11B 108.2(7) . . . . ?
C12 C13 C16 F11B -74.4(8) . . . . ?
C14 C13 C16 F10B -126.1(9) . . . . ?
C12 C13 C16 F10B 51.3(11) . . . . ?
C14 C13 C16 F11A 31.2(9) . . . . ?
C12 C13 C16 F11A -151.4(7) . . . . ?
C14 C13 C16 F12A -117.7(8) . . . . ?
C12 C13 C16 F12A 59.7(9) . . . . ?
C14 C13 C16 F12B -18.3(9) . . . . ?
C12 C13 C16 F12B 159.2(7) . . . . ?
C14 C13 C16 F10A 133.9(6) . . . . ?
C12 C13 C16 F10A -48.7(7) . . . . ?
C22 C17 C18 C19 -2.6(5) . . . . ?
B1 C17 C18 C19 176.4(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C17 C18 C19 C23 178.1(3) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C23 C19 C20 C21 -176.2(3) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C19 C20 C21 C24 179.6(4) . . . . ?
C20 C21 C22 C17 -1.1(6) . . . . ?
C24 C21 C22 C17 178.3(4) . . . . ?
C18 C17 C22 C21 2.8(5) . . . . ?
B1 C17 C22 C21 -176.2(3) . . . . ?
C20 C19 C23 F13 -155.2(3) . . . . ?
C18 C19 C23 F13 27.3(5) . . . . ?
C20 C19 C23 F15 -33.4(5) . . . . ?
C18 C19 C23 F15 149.1(3) . . . . ?
C20 C19 C23 F14 85.1(4) . . . . ?
C18 C19 C23 F14 -92.4(4) . . . . ?
C20 C21 C24 F16 -0.4(7) . . . . ?
C22 C21 C24 F16 -179.8(5) . . . . ?
C20 C21 C24 F17 119.7(4) . . . . ?
C22 C21 C24 F17 -59.7(5) . . . . ?
C20 C21 C24 F18 -125.1(4) . . . . ?
C22 C21 C24 F18 55.5(5) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
B1 C25 C26 C27 178.9(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C25 C26 C27 C31 180.0(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C31 C27 C28 C29 -179.7(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C27 C28 C29 C32 -175.9(3) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C32 C29 C30 C25 176.1(3) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
B1 C25 C30 C29 -179.4(3) . . . . ?
C28 C27 C31 F19 -153.7(3) . . . . ?
C26 C27 C31 F19 26.5(5) . . . . ?
C28 C27 C31 F21 85.8(4) . . . . ?
C26 C27 C31 F21 -94.0(4) . . . . ?
C28 C27 C31 F20 -32.8(5) . . . . ?
C26 C27 C31 F20 147.4(3) . . . . ?
C28 C29 C32 F22 -42.1(5) . . . . ?
C30 C29 C32 F22 142.5(4) . . . . ?
C28 C29 C32 F24 -162.8(4) . . . . ?
C30 C29 C32 F24 21.8(5) . . . . ?
C28 C29 C32 F23 77.0(5) . . . . ?
C30 C29 C32 F23 -98.4(4) . . . . ?
C33A N1A C36A C37A -155.0(10) . . . . ?
C41A N1A C36A C37A 73.3(11) . . . . ?
C38A N3A C37A C36A -129.5(10) . . . . ?
C34A N3A C37A C36A 102.3(9) . . . . ?
N1A C36A C37A N3A 49.0(12) . . . . ?
C37A N3A C38A C39A 61.2(12) . . . . ?
C34A N3A C38A C39A -167.7(9) . . . . ?
C40A N2A C39A C38A -136.5(10) . . . . ?
C35A N2A C39A C38A 95.6(10) . . . . ?
N3A C38A C39A N2A 54.0(12) . . . . ?
C39A N2A C40A C41A 72.0(10) . . . . ?
C35A N2A C40A C41A -158.1(8) . . . . ?
C33A N1A C41A C40A 96.7(11) . . . . ?
C36A N1A C41A C40A -135.8(9) . . . . ?
N2A C40A C41A N1A 39.1(11) . . . . ?
C41B N1B C36B C37B 136.6(12) . . . . ?
C33B N1B C36B C37B -94.1(13) . . . . ?
C34B N3B C37B C36B 160.2(10) . . . . ?
C38B N3B C37B C36B -69.8(13) . . . . ?
N1B C36B C37B N3B -43.0(14) . . . . ?
C34B N3B C38B C39B -98.3(11) . . . . ?
C37B N3B C38B C39B 134.1(10) . . . . ?
C35B N2B C39B C38B 160.9(10) . . . . ?
C40B N2B C39B C38B -65.9(11) . . . . ?
N3B C38B C39B N2B -50.0(12) . . . . ?
C35B N2B C40B C41B -98.8(11) . . . . ?
C39B N2B C40B C41B 131.0(9) . . . . ?
C33B N1B C41B C40B 155.4(11) . . . . ?
C36B N1B C41B C40B -71.8(12) . . . . ?
N2B C40B C41B N1B -47.7(11) . . . . ?
C26 C25 B1 C1 -134.8(3) . . . . ?
C30 C25 B1 C1 44.0(4) . . . . ?
C26 C25 B1 C17 104.7(3) . . . . ?
C30 C25 B1 C17 -76.5(4) . . . . ?
C26 C25 B1 C9 -18.4(5) . . . . ?
C30 C25 B1 C9 160.5(3) . . . . ?
C2 C1 B1 C25 -147.9(3) . . . . ?
C6 C1 B1 C25 37.0(4) . . . . ?
C2 C1 B1 C17 -27.9(5) . . . . ?
C6 C1 B1 C17 157.0(3) . . . . ?
C2 C1 B1 C9 93.5(4) . . . . ?
C6 C1 B1 C9 -81.6(4) . . . . ?
C18 C17 B1 C25 11.8(4) . . . . ?
C22 C17 B1 C25 -169.2(3) . . . . ?
C18 C17 B1 C1 -107.8(4) . . . . ?
C22 C17 B1 C1 71.2(4) . . . . ?
C18 C17 B1 C9 133.8(3) . . . . ?
C22 C17 B1 C9 -47.2(4) . . . . ?
C10 C9 B1 C25 106.7(4) . . . . ?
C14 C9 B1 C25 -72.7(4) . . . . ?
C10 C9 B1 C1 -135.4(4) . . . . ?
C14 C9 B1 C1 45.1(5) . . . . ?
C10 C9 B1 C17 -15.0(5) . . . . ?
C14 C9 B1 C17 165.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 987721'
