# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  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
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H43 B N3, B F4'
_chemical_formula_sum            'C36 H43 B2 F4 N3'
_chemical_formula_weight         615.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   9.3059(2)
_cell_length_b                   24.7965(5)
_cell_length_c                   14.9207(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9720(10)
_cell_angle_gamma                90.00
_cell_volume                     3235.94(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    39878
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9894
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56088
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             14787
_reflns_number_gt                11259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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   0.4(5)
_refine_ls_number_reflns         14787
_refine_ls_number_parameters     882
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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
F1 F 0.73052(18) 0.22158(6) 0.26487(12) 0.0542(4) Uani 1 1 d . . .
F2 F 0.51549(19) 0.17223(6) 0.23760(13) 0.0581(4) Uani 1 1 d . . .
F3 F 0.5277(2) 0.25768(7) 0.29360(12) 0.0631(5) Uani 1 1 d . . .
F4 F 0.51400(19) 0.24295(6) 0.14062(11) 0.0549(4) Uani 1 1 d . . .
F5 F 0.26888(16) 0.62452(6) 0.23831(12) 0.0518(4) Uani 1 1 d . . .
F6 F 0.45646(18) 0.68366(6) 0.24826(12) 0.0556(4) Uani 1 1 d . . .
F7 F 0.50275(19) 0.61274(7) 0.35022(12) 0.0603(4) Uani 1 1 d . . .
F8 F 0.4669(2) 0.59912(7) 0.19389(13) 0.0680(5) Uani 1 1 d . . .
N1 N 0.66384(19) 0.46582(7) -0.01630(12) 0.0236(4) Uani 1 1 d . . .
N2 N 0.67302(18) 0.41745(7) 0.12460(12) 0.0238(4) Uani 1 1 d . . .
N3 N 0.72712(19) 0.36582(7) 0.00328(12) 0.0248(4) Uani 1 1 d . . .
N4 N 0.30476(19) 0.48397(7) 0.52517(12) 0.0256(4) Uani 1 1 d . . .
N5 N 0.35232(19) 0.43338(7) 0.39999(12) 0.0264(4) Uani 1 1 d . . .
N6 N 0.35438(19) 0.38320(7) 0.53798(12) 0.0261(4) Uani 1 1 d . . .
C1 C 0.6753(2) 0.47850(8) -0.10319(15) 0.0239(4) Uani 1 1 d . . .
C2 C 0.6674(2) 0.53602(9) -0.11422(15) 0.0284(5) Uani 1 1 d . . .
C3 C 0.6490(2) 0.55778(9) -0.03359(15) 0.0281(5) Uani 1 1 d . . .
C4 C 0.6477(2) 0.51297(8) 0.02808(15) 0.0247(4) Uani 1 1 d . . .
C5 C 0.6377(2) 0.51229(8) 0.11920(14) 0.0255(4) Uani 1 1 d . . .
H5 H 0.6155 0.5445 0.1464 0.031 Uiso 1 1 calc R . .
C6 C 0.6603(2) 0.46407(9) 0.17028(15) 0.0249(4) Uani 1 1 d . . .
C7 C 0.6958(2) 0.45156(9) 0.27045(14) 0.0266(5) Uani 1 1 d . . .
C8 C 0.7351(2) 0.39782(9) 0.28261(15) 0.0262(4) Uani 1 1 d . . .
C9 C 0.7228(2) 0.37720(9) 0.18949(15) 0.0268(5) Uani 1 1 d . . .
C10 C 0.7662(2) 0.32819(9) 0.15938(15) 0.0273(5) Uani 1 1 d . . .
H10 H 0.7926 0.2983 0.2016 0.033 Uiso 1 1 calc R . .
C11 C 0.7706(2) 0.32350(8) 0.06717(15) 0.0272(5) Uani 1 1 d . . .
C12 C 0.8197(2) 0.27970(8) 0.02200(17) 0.0297(5) Uani 1 1 d . . .
C13 C 0.8006(2) 0.29550(8) -0.06950(16) 0.0277(5) Uani 1 1 d . . .
C14 C 0.7438(2) 0.35044(9) -0.08085(15) 0.0264(4) Uani 1 1 d . . .
C15 C 0.7188(2) 0.38491(9) -0.15886(15) 0.0268(4) Uani 1 1 d . . .
H15 H 0.7198 0.3676 -0.2154 0.032 Uiso 1 1 calc R . .
C16 C 0.6929(2) 0.44008(9) -0.16793(15) 0.0263(4) Uani 1 1 d . . .
H16 H 0.6858 0.4544 -0.2284 0.032 Uiso 1 1 calc R . .
C17 C 0.6814(3) 0.56531(9) -0.19821(17) 0.0363(6) Uani 1 1 d . . .
H17A H 0.7854 0.5610 -0.1995 0.044 Uiso 1 1 calc R . .
H17B H 0.6602 0.6037 -0.1934 0.044 Uiso 1 1 calc R . .
H17C H 0.6080 0.5505 -0.2569 0.044 Uiso 1 1 calc R . .
C18 C 0.6370(3) 0.61654(9) -0.01198(18) 0.0365(5) Uani 1 1 d . . .
H18A H 0.5904 0.6197 0.0383 0.044 Uiso 1 1 calc R . .
H18B H 0.5677 0.6345 -0.0699 0.044 Uiso 1 1 calc R . .
C19 C 0.7880(4) 0.64580(11) 0.0204(3) 0.0623(10) Uani 1 1 d . . .
H19A H 0.8429 0.6373 -0.0242 0.075 Uiso 1 1 calc R . .
H19B H 0.7682 0.6851 0.0168 0.075 Uiso 1 1 calc R . .
C20 C 0.8896(4) 0.63191(12) 0.1202(4) 0.0890(15) Uani 1 1 d . . .
H20A H 0.9948 0.6443 0.1296 0.107 Uiso 1 1 calc R . .
H20B H 0.8925 0.5922 0.1280 0.107 Uiso 1 1 calc R . .
C21 C 0.8358(4) 0.65736(15) 0.1967(3) 0.0845(12) Uani 1 1 d . . .
H21A H 0.7315 0.6453 0.1877 0.101 Uiso 1 1 calc R . .
H21B H 0.8375 0.6967 0.1915 0.101 Uiso 1 1 calc R . .
H21C H 0.9042 0.6463 0.2600 0.101 Uiso 1 1 calc R . .
C22 C 0.6983(3) 0.49259(9) 0.34475(16) 0.0314(5) Uani 1 1 d . . .
H22A H 0.6896 0.4738 0.4012 0.038 Uiso 1 1 calc R . .
H22B H 0.6083 0.5165 0.3192 0.038 Uiso 1 1 calc R . .
C23 C 0.8424(3) 0.52679(11) 0.37561(18) 0.0439(6) Uani 1 1 d . . .
H23A H 0.8367 0.5533 0.4230 0.053 Uiso 1 1 calc R . .
H23B H 0.8518 0.5456 0.3201 0.053 Uiso 1 1 calc R . .
H23C H 0.9317 0.5036 0.4037 0.053 Uiso 1 1 calc R . .
C24 C 0.7906(3) 0.36611(10) 0.37293(16) 0.0342(5) Uani 1 1 d . . .
H24A H 0.7573 0.3282 0.3591 0.041 Uiso 1 1 calc R . .
H24B H 0.7430 0.3806 0.4180 0.041 Uiso 1 1 calc R . .
C25 C 0.9638(3) 0.36756(12) 0.42016(18) 0.0485(7) Uani 1 1 d . . .
H25A H 0.9946 0.3431 0.4750 0.058 Uiso 1 1 calc R . .
H25B H 0.9963 0.4043 0.4417 0.058 Uiso 1 1 calc R . .
H25C H 1.0118 0.3562 0.3742 0.058 Uiso 1 1 calc R . .
C26 C 0.8844(3) 0.22747(9) 0.06866(19) 0.0373(5) Uani 1 1 d . . .
H26A H 0.9139 0.2319 0.1386 0.045 Uiso 1 1 calc R . .
H26B H 0.9786 0.2195 0.0544 0.045 Uiso 1 1 calc R . .
C27 C 0.7778(3) 0.17950(10) 0.0385(2) 0.0478(7) Uani 1 1 d . . .
H27A H 0.7463 0.1744 -0.0314 0.057 Uiso 1 1 calc R . .
H27B H 0.6848 0.1858 0.0551 0.057 Uiso 1 1 calc R . .
C28 C 0.8627(3) 0.12812(11) 0.0908(2) 0.0541(7) Uani 1 1 d . . .
H28A H 0.9592 0.1239 0.0775 0.065 Uiso 1 1 calc R . .
H28B H 0.8892 0.1331 0.1604 0.065 Uiso 1 1 calc R . .
C29 C 0.7698(4) 0.07809(11) 0.0612(2) 0.0625(8) Uani 1 1 d . . .
H29A H 0.8314 0.0468 0.0918 0.075 Uiso 1 1 calc R . .
H29B H 0.7375 0.0742 -0.0083 0.075 Uiso 1 1 calc R . .
H29C H 0.6794 0.0804 0.0805 0.075 Uiso 1 1 calc R . .
C30 C 0.8378(3) 0.26377(9) -0.14418(18) 0.0370(6) Uani 1 1 d . . .
H30A H 0.8588 0.2886 -0.1893 0.044 Uiso 1 1 calc R . .
H30B H 0.7508 0.2407 -0.1783 0.044 Uiso 1 1 calc R . .
H30C H 0.9280 0.2413 -0.1138 0.044 Uiso 1 1 calc R . .
C31 C 0.4459(2) 0.39651(8) -0.03377(14) 0.0241(4) Uani 1 1 d . . .
C32 C 0.3343(2) 0.43646(9) -0.06608(14) 0.0279(5) Uani 1 1 d . . .
H32 H 0.3649 0.4732 -0.0607 0.034 Uiso 1 1 calc R . .
C33 C 0.1796(3) 0.42411(10) -0.10590(16) 0.0329(5) Uani 1 1 d . . .
H33 H 0.1065 0.4522 -0.1274 0.039 Uiso 1 1 calc R . .
C34 C 0.1322(3) 0.37096(10) -0.11415(16) 0.0350(5) Uani 1 1 d . . .
H34 H 0.0267 0.3624 -0.1412 0.042 Uiso 1 1 calc R . .
C35 C 0.2395(2) 0.33045(10) -0.08287(16) 0.0327(5) Uani 1 1 d . . .
H35 H 0.2075 0.2938 -0.0887 0.039 Uiso 1 1 calc R . .
C36 C 0.3942(2) 0.34295(9) -0.04281(15) 0.0296(5) Uani 1 1 d . . .
H36 H 0.4664 0.3146 -0.0211 0.035 Uiso 1 1 calc R . .
C37 C 0.2897(2) 0.49813(9) 0.61028(16) 0.0279(5) Uani 1 1 d . . .
C38 C 0.2382(2) 0.55315(9) 0.60348(16) 0.0309(5) Uani 1 1 d . . .
C39 C 0.2207(2) 0.57152(9) 0.51289(16) 0.0304(5) Uani 1 1 d . B .
C40 C 0.2646(2) 0.52778(9) 0.46451(15) 0.0278(5) Uani 1 1 d . . .
C41 C 0.2658(2) 0.52410(9) 0.37091(15) 0.0286(5) Uani 1 1 d . . .
H41 H 0.2415 0.5547 0.3302 0.034 Uiso 1 1 calc R . .
C42 C 0.3030(2) 0.47527(9) 0.33811(15) 0.0278(5) Uani 1 1 d . . .
C43 C 0.2869(2) 0.45551(9) 0.24291(15) 0.0292(5) Uani 1 1 d . . .
C44 C 0.3239(2) 0.40155(9) 0.25162(15) 0.0265(5) Uani 1 1 d . . .
C45 C 0.3601(2) 0.38767(9) 0.35170(15) 0.0266(5) Uani 1 1 d . . .
C46 C 0.3761(2) 0.33836(9) 0.39929(15) 0.0274(5) Uani 1 1 d . . .
H46 H 0.3943 0.3063 0.3700 0.033 Uiso 1 1 calc R . .
C47 C 0.3653(2) 0.33648(9) 0.49046(15) 0.0277(5) Uani 1 1 d . . .
C48 C 0.3548(2) 0.29102(9) 0.54847(16) 0.0303(5) Uani 1 1 d . D .
C49 C 0.3395(2) 0.31144(9) 0.63023(16) 0.0301(5) Uani 1 1 d . . .
C50 C 0.3423(2) 0.36984(9) 0.62405(15) 0.0282(5) Uani 1 1 d . . .
C51 C 0.3308(2) 0.40705(9) 0.69197(15) 0.0274(5) Uani 1 1 d . . .
H51 H 0.3373 0.3918 0.7516 0.033 Uiso 1 1 calc R . .
C52 C 0.3116(2) 0.46228(9) 0.68641(15) 0.0293(5) Uani 1 1 d . . .
H52 H 0.3136 0.4789 0.7442 0.035 Uiso 1 1 calc R . .
C53 C 0.2057(3) 0.58344(10) 0.68165(17) 0.0374(5) Uani 1 1 d . . .
H53A H 0.1613 0.6187 0.6577 0.045 Uiso 1 1 calc R . .
H53B H 0.3011 0.5886 0.7353 0.045 Uiso 1 1 calc R . .
H53C H 0.1334 0.5628 0.7029 0.045 Uiso 1 1 calc R . .
C54 C 0.1692(3) 0.62629(9) 0.47153(18) 0.0380(6) Uani 1 1 d D . .
H54A H 0.0788 0.6375 0.4876 0.046 Uiso 1 1 calc R A 1
H54B H 0.1389 0.6247 0.4012 0.046 Uiso 1 1 calc R A 1
C55A C 0.2983(5) 0.66809(16) 0.5109(3) 0.0345(9) Uani 0.771(7) 1 d PD B 1
H55A H 0.3453 0.6633 0.5808 0.041 Uiso 0.771(7) 1 calc PR B 1
H55B H 0.3784 0.6614 0.4824 0.041 Uiso 0.771(7) 1 calc PR B 1
C56A C 0.2419(4) 0.72606(12) 0.4899(2) 0.0391(10) Uani 0.771(7) 1 d PD B 1
H56A H 0.1608 0.7325 0.5177 0.047 Uiso 0.771(7) 1 calc PR B 1
H56B H 0.3275 0.7509 0.5216 0.047 Uiso 0.771(7) 1 calc PR B 1
C57A C 0.1800(6) 0.73902(17) 0.3854(3) 0.0611(13) Uani 0.771(7) 1 d PD B 1
H57A H 0.1485 0.7769 0.3768 0.073 Uiso 0.771(7) 1 calc PR B 1
H57B H 0.0917 0.7159 0.3540 0.073 Uiso 0.771(7) 1 calc PR B 1
H57C H 0.2595 0.7327 0.3572 0.073 Uiso 0.771(7) 1 calc PR B 1
C55B C 0.2889(19) 0.6663(6) 0.4677(11) 0.049(4) Uani 0.229(7) 1 d PD B 2
H55C H 0.3464 0.6774 0.5340 0.059 Uiso 0.229(7) 1 calc PR B 2
H55D H 0.3617 0.6469 0.4439 0.059 Uiso 0.229(7) 1 calc PR B 2
C56B C 0.2418(13) 0.7169(5) 0.4093(11) 0.049(4) Uani 0.229(7) 1 d PD B 2
H56C H 0.1882 0.7066 0.3420 0.059 Uiso 0.229(7) 1 calc PR B 2
H56D H 0.3349 0.7371 0.4121 0.059 Uiso 0.229(7) 1 calc PR B 2
C57B C 0.1365(18) 0.7546(5) 0.4418(12) 0.068(5) Uani 0.229(7) 1 d PD B 2
H57D H 0.1946 0.7703 0.5039 0.081 Uiso 0.229(7) 1 calc PR B 2
H57E H 0.0502 0.7339 0.4472 0.081 Uiso 0.229(7) 1 calc PR B 2
H57F H 0.0982 0.7835 0.3949 0.081 Uiso 0.229(7) 1 calc PR B 2
C58 C 0.2264(3) 0.48833(10) 0.15334(15) 0.0334(5) Uani 1 1 d . . .
H58A H 0.2805 0.4778 0.1092 0.040 Uiso 1 1 calc R . .
H58B H 0.2477 0.5270 0.1692 0.040 Uiso 1 1 calc R . .
C59 C 0.0552(3) 0.48064(11) 0.10364(18) 0.0455(6) Uani 1 1 d . . .
H59A H 0.0343 0.4430 0.0834 0.055 Uiso 1 1 calc R . .
H59B H 0.0195 0.5043 0.0477 0.055 Uiso 1 1 calc R . .
H59C H 0.0014 0.4897 0.1478 0.055 Uiso 1 1 calc R . .
C60 C 0.3211(3) 0.36246(9) 0.17515(15) 0.0314(5) Uani 1 1 d . . .
H60A H 0.4162 0.3408 0.1967 0.038 Uiso 1 1 calc R . .
H60B H 0.3195 0.3827 0.1177 0.038 Uiso 1 1 calc R . .
C61 C 0.1842(3) 0.32442(11) 0.14845(17) 0.0409(6) Uani 1 1 d . . .
H61A H 0.0898 0.3452 0.1209 0.049 Uiso 1 1 calc R . .
H61B H 0.1818 0.3055 0.2056 0.049 Uiso 1 1 calc R . .
H61C H 0.1929 0.2981 0.1017 0.049 Uiso 1 1 calc R . .
C62 C 0.3537(3) 0.23303(10) 0.52032(18) 0.0377(6) Uani 1 1 d D . .
H62A H 0.4181 0.2126 0.5768 0.045 Uiso 1 1 calc R C 1
H62B H 0.4032 0.2305 0.4713 0.045 Uiso 1 1 calc R C 1
C63A C 0.1979(9) 0.2049(3) 0.4813(6) 0.0337(17) Uani 0.589(7) 1 d PD D 1
H63A H 0.1313 0.2181 0.5162 0.040 Uiso 0.589(7) 1 calc PR D 1
H63B H 0.2119 0.1656 0.4925 0.040 Uiso 0.589(7) 1 calc PR D 1
C64A C 0.1196(5) 0.21546(18) 0.3742(4) 0.0453(15) Uani 0.589(7) 1 d PD D 1
H64A H 0.0112 0.2043 0.3555 0.054 Uiso 0.589(7) 1 calc PR D 1
H64B H 0.1217 0.2547 0.3624 0.054 Uiso 0.589(7) 1 calc PR D 1
C65A C 0.1936(10) 0.1858(3) 0.3112(6) 0.0505(18) Uani 0.589(7) 1 d PD D 1
H65A H 0.1847 0.1468 0.3185 0.061 Uiso 0.589(7) 1 calc PR D 1
H65B H 0.3019 0.1957 0.3304 0.061 Uiso 0.589(7) 1 calc PR D 1
H65C H 0.1417 0.1959 0.2444 0.061 Uiso 0.589(7) 1 calc PR D 1
C63B C 0.1844(18) 0.2191(6) 0.4697(14) 0.093(7) Uani 0.411(7) 1 d PD D 2
H63C H 0.1288 0.2203 0.5156 0.112 Uiso 0.411(7) 1 calc PR D 2
H63D H 0.1370 0.2455 0.4183 0.112 Uiso 0.411(7) 1 calc PR D 2
C64B C 0.1760(10) 0.1625(3) 0.4278(6) 0.078(4) Uani 0.411(7) 1 d PD D 2
H64C H 0.2515 0.1389 0.4739 0.094 Uiso 0.411(7) 1 calc PR D 2
H64D H 0.0729 0.1472 0.4161 0.094 Uiso 0.411(7) 1 calc PR D 2
C65B C 0.2083(16) 0.1643(4) 0.3362(7) 0.056(3) Uani 0.411(7) 1 d PD D 2
H65D H 0.1818 0.1295 0.3036 0.067 Uiso 0.411(7) 1 calc PR D 2
H65E H 0.3171 0.1717 0.3497 0.067 Uiso 0.411(7) 1 calc PR D 2
H65F H 0.1471 0.1929 0.2954 0.067 Uiso 0.411(7) 1 calc PR D 2
C66 C 0.3171(3) 0.28113(10) 0.71074(18) 0.0420(6) Uani 1 1 d . . .
H66A H 0.3356 0.2427 0.7042 0.050 Uiso 1 1 calc R . .
H66B H 0.2121 0.2863 0.7096 0.050 Uiso 1 1 calc R . .
H66C H 0.3889 0.2945 0.7713 0.050 Uiso 1 1 calc R . .
C67 C 0.5825(2) 0.44848(9) 0.55961(14) 0.0281(5) Uani 1 1 d . . .
C68 C 0.6437(3) 0.50091(10) 0.56951(15) 0.0319(5) Uani 1 1 d . . .
H68 H 0.5770 0.5308 0.5478 0.038 Uiso 1 1 calc R . .
C69 C 0.7998(3) 0.50976(11) 0.61037(16) 0.0380(6) Uani 1 1 d . . .
H69 H 0.8381 0.5456 0.6173 0.046 Uiso 1 1 calc R . .
C70 C 0.8991(3) 0.46755(11) 0.64081(17) 0.0386(6) Uani 1 1 d . . .
H70 H 1.0059 0.4742 0.6678 0.046 Uiso 1 1 calc R . .
C71 C 0.8444(3) 0.41511(10) 0.63237(16) 0.0347(5) Uani 1 1 d . . .
H71 H 0.9130 0.3857 0.6538 0.042 Uiso 1 1 calc R . .
C72 C 0.6874(2) 0.40596(10) 0.59216(15) 0.0318(5) Uani 1 1 d . . .
H72 H 0.6503 0.3700 0.5866 0.038 Uiso 1 1 calc R . .
B1 B 0.6248(3) 0.41111(10) 0.01680(17) 0.0236(5) Uani 1 1 d . . .
B2 B 0.5695(4) 0.22363(11) 0.2339(2) 0.0416(7) Uani 1 1 d . . .
B3 B 0.4017(3) 0.43718(11) 0.50912(17) 0.0267(5) Uani 1 1 d . . .
B4 B 0.4242(3) 0.63035(11) 0.2583(2) 0.0376(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0529(9) 0.0436(9) 0.0699(11) 0.0155(8) 0.0259(8) 0.0014(7)
F2 0.0699(11) 0.0340(8) 0.0772(12) -0.0010(8) 0.0339(9) -0.0119(8)
F3 0.0815(12) 0.0497(10) 0.0610(11) -0.0103(8) 0.0282(10) 0.0193(9)
F4 0.0657(10) 0.0488(9) 0.0496(10) 0.0034(8) 0.0188(8) -0.0011(8)
F5 0.0393(8) 0.0478(9) 0.0664(10) 0.0112(8) 0.0158(7) 0.0033(7)
F6 0.0572(10) 0.0340(8) 0.0707(11) 0.0021(8) 0.0157(9) -0.0043(7)
F7 0.0592(10) 0.0536(10) 0.0538(10) 0.0068(8) 0.0006(8) 0.0073(8)
F8 0.0645(11) 0.0662(12) 0.0741(12) -0.0284(9) 0.0249(9) 0.0091(9)
N1 0.0241(9) 0.0224(9) 0.0260(9) -0.0021(7) 0.0107(7) -0.0010(7)
N2 0.0231(9) 0.0216(9) 0.0267(9) -0.0006(7) 0.0084(7) 0.0003(7)
N3 0.0251(9) 0.0243(9) 0.0269(9) -0.0024(7) 0.0114(7) -0.0001(7)
N4 0.0255(9) 0.0274(9) 0.0238(9) -0.0010(7) 0.0083(8) -0.0022(7)
N5 0.0257(9) 0.0285(10) 0.0249(9) -0.0007(8) 0.0084(8) -0.0013(7)
N6 0.0256(9) 0.0300(10) 0.0231(9) -0.0005(7) 0.0089(7) 0.0012(7)
C1 0.0212(10) 0.0247(11) 0.0272(11) -0.0012(9) 0.0102(9) 0.0013(8)
C2 0.0317(11) 0.0238(11) 0.0321(12) 0.0015(9) 0.0141(10) 0.0005(9)
C3 0.0283(11) 0.0257(11) 0.0332(12) -0.0014(9) 0.0141(9) -0.0002(9)
C4 0.0229(10) 0.0202(11) 0.0321(11) -0.0027(9) 0.0107(9) 0.0006(8)
C5 0.0258(10) 0.0233(11) 0.0278(11) -0.0054(9) 0.0098(9) -0.0022(8)
C6 0.0202(10) 0.0272(11) 0.0291(11) -0.0046(9) 0.0105(9) -0.0017(8)
C7 0.0246(10) 0.0304(12) 0.0258(11) -0.0036(9) 0.0097(9) -0.0054(9)
C8 0.0208(10) 0.0320(12) 0.0261(10) 0.0014(9) 0.0084(8) -0.0018(9)
C9 0.0231(10) 0.0296(12) 0.0273(11) 0.0019(9) 0.0080(9) -0.0038(9)
C10 0.0262(11) 0.0230(11) 0.0322(12) 0.0024(9) 0.0092(9) -0.0012(8)
C11 0.0246(10) 0.0239(11) 0.0324(12) -0.0011(9) 0.0088(9) -0.0022(8)
C12 0.0277(11) 0.0231(11) 0.0400(13) -0.0027(9) 0.0138(10) -0.0028(9)
C13 0.0267(11) 0.0200(10) 0.0395(13) -0.0067(9) 0.0154(10) -0.0013(8)
C14 0.0244(10) 0.0246(11) 0.0324(11) -0.0064(9) 0.0126(9) -0.0053(8)
C15 0.0274(10) 0.0263(11) 0.0274(11) -0.0056(9) 0.0103(9) -0.0013(9)
C16 0.0248(10) 0.0284(11) 0.0267(11) -0.0003(9) 0.0103(9) -0.0005(9)
C17 0.0526(15) 0.0256(12) 0.0414(14) 0.0021(10) 0.0298(12) 0.0067(10)
C18 0.0499(14) 0.0239(12) 0.0432(14) 0.0004(10) 0.0258(12) 0.0042(10)
C19 0.074(2) 0.0277(14) 0.111(3) -0.0188(16) 0.065(2) -0.0132(14)
C20 0.0361(16) 0.0269(16) 0.182(5) -0.016(2) 0.009(2) -0.0033(13)
C21 0.080(2) 0.058(2) 0.078(3) 0.0102(19) -0.023(2) -0.0245(19)
C22 0.0350(12) 0.0345(13) 0.0270(11) -0.0074(10) 0.0134(10) -0.0041(10)
C23 0.0475(15) 0.0469(15) 0.0393(14) -0.0156(12) 0.0176(12) -0.0146(12)
C24 0.0359(12) 0.0371(13) 0.0269(11) 0.0019(10) 0.0072(10) 0.0014(10)
C25 0.0403(14) 0.0573(18) 0.0410(15) 0.0105(13) 0.0047(12) 0.0072(13)
C26 0.0442(13) 0.0249(12) 0.0492(14) 0.0020(11) 0.0242(12) 0.0052(10)
C27 0.0704(19) 0.0303(13) 0.0472(16) -0.0032(12) 0.0259(14) -0.0063(13)
C28 0.0611(19) 0.0434(16) 0.0619(19) 0.0081(14) 0.0263(15) -0.0041(14)
C29 0.076(2) 0.0386(16) 0.071(2) 0.0016(14) 0.0229(17) -0.0034(14)
C30 0.0474(14) 0.0245(12) 0.0479(15) -0.0058(10) 0.0276(12) -0.0020(10)
C31 0.0261(10) 0.0271(11) 0.0216(10) -0.0019(8) 0.0112(8) 0.0006(8)
C32 0.0280(11) 0.0294(11) 0.0274(11) -0.0009(9) 0.0108(9) -0.0013(9)
C33 0.0273(11) 0.0397(13) 0.0316(12) -0.0008(10) 0.0100(10) 0.0031(9)
C34 0.0264(11) 0.0457(14) 0.0332(12) -0.0069(11) 0.0102(10) -0.0090(10)
C35 0.0312(11) 0.0374(13) 0.0326(12) -0.0046(10) 0.0148(10) -0.0094(10)
C36 0.0306(11) 0.0286(12) 0.0302(11) -0.0037(9) 0.0114(9) -0.0036(9)
C37 0.0247(10) 0.0300(12) 0.0305(12) -0.0026(9) 0.0112(9) -0.0032(9)
C38 0.0324(12) 0.0309(12) 0.0313(12) -0.0049(10) 0.0135(10) -0.0060(9)
C39 0.0277(11) 0.0297(12) 0.0343(12) -0.0028(10) 0.0113(10) -0.0028(9)
C40 0.0244(10) 0.0275(11) 0.0322(12) 0.0011(9) 0.0106(9) -0.0003(8)
C41 0.0267(11) 0.0315(12) 0.0253(11) 0.0016(9) 0.0059(9) -0.0019(9)
C42 0.0230(10) 0.0333(13) 0.0265(11) 0.0008(9) 0.0075(9) -0.0027(9)
C43 0.0262(11) 0.0362(12) 0.0263(11) -0.0004(9) 0.0102(9) -0.0036(9)
C44 0.0226(10) 0.0345(12) 0.0239(10) -0.0022(9) 0.0099(9) -0.0030(9)
C45 0.0215(10) 0.0299(12) 0.0290(11) -0.0066(9) 0.0092(9) -0.0020(9)
C46 0.0254(10) 0.0299(12) 0.0278(11) -0.0023(9) 0.0105(9) 0.0000(9)
C47 0.0211(10) 0.0324(12) 0.0285(11) -0.0022(9) 0.0069(9) 0.0009(9)
C48 0.0268(11) 0.0329(12) 0.0309(12) 0.0006(10) 0.0096(9) 0.0024(9)
C49 0.0306(11) 0.0325(12) 0.0297(12) 0.0028(9) 0.0137(10) 0.0036(9)
C50 0.0220(10) 0.0356(12) 0.0271(11) 0.0011(9) 0.0084(9) 0.0015(9)
C51 0.0260(11) 0.0325(12) 0.0242(11) -0.0009(9) 0.0093(9) 0.0020(9)
C52 0.0237(10) 0.0385(13) 0.0263(11) -0.0032(10) 0.0095(9) -0.0021(9)
C53 0.0441(14) 0.0312(12) 0.0413(14) -0.0068(11) 0.0201(11) -0.0028(11)
C54 0.0371(13) 0.0315(13) 0.0449(14) 0.0014(11) 0.0135(11) 0.0005(10)
C55A 0.0391(19) 0.0278(17) 0.035(2) 0.0059(19) 0.011(2) -0.0046(13)
C56A 0.0441(19) 0.0287(17) 0.044(2) -0.0027(15) 0.0145(16) -0.0031(14)
C57A 0.081(3) 0.038(2) 0.050(3) 0.002(2) 0.004(2) 0.009(2)
C55B 0.082(10) 0.038(7) 0.026(8) 0.016(7) 0.017(8) -0.007(6)
C56B 0.027(6) 0.041(8) 0.087(12) 0.025(7) 0.029(7) 0.010(5)
C57B 0.102(13) 0.033(7) 0.082(12) -0.009(7) 0.050(10) 0.005(7)
C58 0.0353(12) 0.0368(13) 0.0259(11) 0.0004(10) 0.0077(10) -0.0029(10)
C59 0.0402(14) 0.0501(16) 0.0379(14) 0.0078(12) 0.0025(11) 0.0098(12)
C60 0.0318(12) 0.0367(13) 0.0264(11) -0.0029(10) 0.0110(9) -0.0046(10)
C61 0.0452(14) 0.0444(15) 0.0358(13) -0.0098(11) 0.0174(12) -0.0131(11)
C62 0.0448(14) 0.0349(13) 0.0382(13) -0.0045(10) 0.0203(11) 0.0006(11)
C63A 0.038(3) 0.024(3) 0.046(4) 0.004(3) 0.023(3) -0.006(2)
C64A 0.035(2) 0.026(2) 0.073(4) -0.009(2) 0.016(2) -0.0012(17)
C65A 0.059(4) 0.035(4) 0.047(4) -0.004(3) 0.005(3) 0.007(3)
C63B 0.104(12) 0.070(11) 0.126(17) -0.064(10) 0.067(11) -0.031(8)
C64B 0.101(7) 0.061(5) 0.101(7) -0.062(5) 0.071(6) -0.053(5)
C65B 0.074(7) 0.045(6) 0.050(6) -0.022(5) 0.022(6) -0.015(6)
C66 0.0600(17) 0.0383(15) 0.0334(13) 0.0058(11) 0.0233(12) 0.0049(12)
C67 0.0284(11) 0.0371(13) 0.0206(10) -0.0026(9) 0.0106(9) -0.0006(9)
C68 0.0343(12) 0.0366(13) 0.0273(12) -0.0020(10) 0.0137(10) -0.0014(10)
C69 0.0348(12) 0.0467(15) 0.0347(13) -0.0117(11) 0.0148(11) -0.0125(11)
C70 0.0242(11) 0.0572(16) 0.0332(13) -0.0068(12) 0.0083(10) -0.0079(11)
C71 0.0266(11) 0.0481(14) 0.0298(12) -0.0040(10) 0.0101(9) 0.0034(10)
C72 0.0322(12) 0.0369(13) 0.0272(11) -0.0033(10) 0.0113(10) 0.0006(10)
B1 0.0253(12) 0.0199(11) 0.0268(12) -0.0016(9) 0.0104(10) 0.0005(9)
B2 0.0528(18) 0.0271(15) 0.0504(18) -0.0030(13) 0.0249(15) -0.0013(13)
B3 0.0258(12) 0.0314(13) 0.0238(12) -0.0009(10) 0.0097(10) -0.0005(10)
B4 0.0376(15) 0.0279(14) 0.0448(16) -0.0028(12) 0.0107(13) 0.0049(11)

_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
F1 B2 1.411(3) . ?
F2 B2 1.378(3) . ?
F3 B2 1.376(3) . ?
F4 B2 1.394(3) . ?
F5 B4 1.380(3) . ?
F6 B4 1.375(3) . ?
F7 B4 1.386(3) . ?
F8 B4 1.394(3) . ?
N1 C1 1.373(3) . ?
N1 C4 1.377(3) . ?
N1 B1 1.529(3) . ?
N2 C9 1.357(3) . ?
N2 C6 1.368(3) . ?
N2 B1 1.523(3) . ?
N3 C14 1.371(3) . ?
N3 C11 1.382(3) . ?
N3 B1 1.529(3) . ?
N4 C37 1.370(3) . ?
N4 C40 1.381(3) . ?
N4 B3 1.538(3) . ?
N5 C45 1.358(3) . ?
N5 C42 1.361(3) . ?
N5 B3 1.536(3) . ?
N6 C50 1.368(3) . ?
N6 C47 1.380(3) . ?
N6 B3 1.517(3) . ?
C1 C16 1.405(3) . ?
C1 C2 1.435(3) . ?
C2 C3 1.382(3) . ?
C2 C17 1.492(3) . ?
C3 C4 1.445(3) . ?
C3 C18 1.505(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.450(3) . ?
C7 C8 1.377(3) . ?
C7 C22 1.499(3) . ?
C8 C9 1.448(3) . ?
C8 C24 1.492(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.433(3) . ?
C12 C13 1.372(3) . ?
C12 C26 1.496(3) . ?
C13 C14 1.450(3) . ?
C13 C30 1.498(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.507(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.515(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.560(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.490(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.397(3) . ?
C31 C36 1.403(3) . ?
C31 B1 1.617(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C52 1.401(3) . ?
C37 C38 1.438(3) . ?
C38 C39 1.382(3) . ?
C38 C53 1.502(3) . ?
C39 C40 1.437(3) . ?
C39 C54 1.501(3) . ?
C40 C41 1.404(3) . ?
C41 C42 1.393(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.461(3) . ?
C43 C44 1.377(3) . ?
C43 C58 1.501(3) . ?
C44 C45 1.455(3) . ?
C44 C60 1.491(3) . ?
C45 C46 1.396(3) . ?
C46 C47 1.399(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.445(3) . ?
C48 C49 1.373(3) . ?
C48 C62 1.497(3) . ?
C49 C50 1.452(3) . ?
C49 C66 1.491(3) . ?
C50 C51 1.401(3) . ?
C51 C52 1.380(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55B 1.508(13) . ?
C54 C55A 1.543(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55A C56A 1.526(5) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.501(5) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C55B C56B 1.503(15) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.547(14) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58 C59 1.523(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.525(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63A 1.534(8) . ?
C62 C63B 1.536(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63A C64A 1.536(10) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.530(8) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C63B C64B 1.528(15) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.496(11) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.406(3) . ?
C67 C68 1.407(3) . ?
C67 B3 1.616(3) . ?
C68 C69 1.387(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.395(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 108.41(17) . . ?
C1 N1 B1 127.71(17) . . ?
C4 N1 B1 121.42(15) . . ?
C9 N2 C6 109.43(17) . . ?
C9 N2 B1 125.67(18) . . ?
C6 N2 B1 124.69(17) . . ?
C14 N3 C11 108.81(17) . . ?
C14 N3 B1 126.53(18) . . ?
C11 N3 B1 121.03(16) . . ?
C37 N4 C40 108.38(18) . . ?
C37 N4 B3 126.07(18) . . ?
C40 N4 B3 122.23(17) . . ?
C45 N5 C42 110.10(17) . . ?
C45 N5 B3 124.24(18) . . ?
C42 N5 B3 125.57(18) . . ?
C50 N6 C47 108.87(18) . . ?
C50 N6 B3 127.25(18) . . ?
C47 N6 B3 121.03(16) . . ?
N1 C1 C16 123.94(19) . . ?
N1 C1 C2 108.57(18) . . ?
C16 C1 C2 127.5(2) . . ?
C3 C2 C1 107.76(19) . . ?
C3 C2 C17 127.9(2) . . ?
C1 C2 C17 124.4(2) . . ?
C2 C3 C4 106.54(18) . . ?
C2 C3 C18 127.2(2) . . ?
C4 C3 C18 126.21(19) . . ?
N1 C4 C5 120.87(18) . . ?
N1 C4 C3 108.71(17) . . ?
C5 C4 C3 130.39(19) . . ?
C6 C5 C4 119.69(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N2 C6 C5 118.36(18) . . ?
N2 C6 C7 107.74(18) . . ?
C5 C6 C7 133.28(19) . . ?
C8 C7 C6 107.44(18) . . ?
C8 C7 C22 128.5(2) . . ?
C6 C7 C22 123.9(2) . . ?
C7 C8 C9 106.54(19) . . ?
C7 C8 C24 128.6(2) . . ?
C9 C8 C24 124.8(2) . . ?
N2 C9 C10 118.31(18) . . ?
N2 C9 C8 108.72(18) . . ?
C10 C9 C8 132.6(2) . . ?
C11 C10 C9 119.79(19) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N3 C11 C10 121.10(19) . . ?
N3 C11 C12 108.44(18) . . ?
C10 C11 C12 130.4(2) . . ?
C13 C12 C11 107.33(19) . . ?
C13 C12 C26 127.2(2) . . ?
C11 C12 C26 125.4(2) . . ?
C12 C13 C14 107.61(18) . . ?
C12 C13 C30 127.3(2) . . ?
C14 C13 C30 125.0(2) . . ?
N3 C14 C15 123.64(19) . . ?
N3 C14 C13 107.77(19) . . ?
C15 C14 C13 128.5(2) . . ?
C16 C15 C14 131.1(2) . . ?
C16 C15 H15 114.4 . . ?
C14 C15 H15 114.4 . . ?
C15 C16 C1 131.2(2) . . ?
C15 C16 H16 114.4 . . ?
C1 C16 H16 114.4 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C19 113.9(2) . . ?
C3 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C3 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 114.1(3) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 112.9(3) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 C23 113.08(18) . . ?
C7 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C7 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 C25 112.97(19) . . ?
C8 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C8 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C26 C27 115.0(2) . . ?
C12 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C12 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 108.9(2) . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C29 C28 C27 112.8(2) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C30 H30A 109.5 . . ?
C13 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C13 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.62(19) . . ?
C32 C31 B1 121.88(18) . . ?
C36 C31 B1 121.42(19) . . ?
C33 C32 C31 122.0(2) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
N4 C37 C52 123.8(2) . . ?
N4 C37 C38 108.35(19) . . ?
C52 C37 C38 127.7(2) . . ?
C39 C38 C37 107.85(19) . . ?
C39 C38 C53 127.4(2) . . ?
C37 C38 C53 124.8(2) . . ?
C38 C39 C40 106.5(2) . . ?
C38 C39 C54 127.9(2) . . ?
C40 C39 C54 125.6(2) . . ?
N4 C40 C41 120.57(19) . . ?
N4 C40 C39 108.92(18) . . ?
C41 C40 C39 130.5(2) . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
N5 C42 C41 119.44(18) . . ?
N5 C42 C43 107.61(19) . . ?
C41 C42 C43 132.7(2) . . ?
C44 C43 C42 107.15(19) . . ?
C44 C43 C58 128.1(2) . . ?
C42 C43 C58 124.5(2) . . ?
C43 C44 C45 106.82(18) . . ?
C43 C44 C60 128.4(2) . . ?
C45 C44 C60 124.68(19) . . ?
N5 C45 C46 118.48(18) . . ?
N5 C45 C44 108.14(18) . . ?
C46 C45 C44 132.53(19) . . ?
C45 C46 C47 119.5(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
N6 C47 C46 120.9(2) . . ?
N6 C47 C48 108.37(17) . . ?
C46 C47 C48 130.6(2) . . ?
C49 C48 C47 107.07(19) . . ?
C49 C48 C62 127.7(2) . . ?
C47 C48 C62 125.2(2) . . ?
C48 C49 C50 107.6(2) . . ?
C48 C49 C66 128.0(2) . . ?
C50 C49 C66 124.4(2) . . ?
N6 C50 C51 124.8(2) . . ?
N6 C50 C49 108.07(19) . . ?
C51 C50 C49 127.1(2) . . ?
C52 C51 C50 130.6(2) . . ?
C52 C51 H51 114.7 . . ?
C50 C51 H51 114.7 . . ?
C51 C52 C37 131.2(2) . . ?
C51 C52 H52 114.4 . . ?
C37 C52 H52 114.4 . . ?
C38 C53 H53A 109.5 . . ?
C38 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C38 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C39 C54 C55B 118.4(7) . . ?
C39 C54 C55A 110.7(2) . . ?
C55B C54 C55A 23.5(5) . . ?
C39 C54 H54A 109.5 . . ?
C55B C54 H54A 121.6 . . ?
C55A C54 H54A 109.5 . . ?
C39 C54 H54B 109.5 . . ?
C55B C54 H54B 86.2 . . ?
C55A C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56A C55A C54 112.7(3) . . ?
C56A C55A H55A 109.1 . . ?
C54 C55A H55A 109.1 . . ?
C56A C55A H55B 109.1 . . ?
C54 C55A H55B 109.1 . . ?
H55A C55A H55B 107.8 . . ?
C57A C56A C55A 113.4(3) . . ?
C57A C56A H56A 108.9 . . ?
C55A C56A H56A 108.9 . . ?
C57A C56A H56B 108.9 . . ?
C55A C56A H56B 108.9 . . ?
H56A C56A H56B 107.7 . . ?
C56B C55B C54 119.8(12) . . ?
C56B C55B H55C 107.4 . . ?
C54 C55B H55C 107.4 . . ?
C56B C55B H55D 107.4 . . ?
C54 C55B H55D 107.4 . . ?
H55C C55B H55D 106.9 . . ?
C55B C56B C57B 114.4(13) . . ?
C55B C56B H56C 108.7 . . ?
C57B C56B H56C 108.7 . . ?
C55B C56B H56D 108.7 . . ?
C57B C56B H56D 108.7 . . ?
H56C C56B H56D 107.6 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C43 C58 C59 112.20(19) . . ?
C43 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
C43 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C44 C60 C61 113.38(18) . . ?
C44 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C44 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C48 C62 C63A 117.2(4) . . ?
C48 C62 C63B 105.1(6) . . ?
C63A C62 C63B 14.8(8) . . ?
C48 C62 H62A 108.0 . . ?
C63A C62 H62A 108.0 . . ?
C63B C62 H62A 121.6 . . ?
C48 C62 H62B 108.0 . . ?
C63A C62 H62B 108.0 . . ?
C63B C62 H62B 106.3 . . ?
H62A C62 H62B 107.2 . . ?
C62 C63A C64A 111.6(5) . . ?
C62 C63A H63A 109.3 . . ?
C64A C63A H63A 109.3 . . ?
C62 C63A H63B 109.3 . . ?
C64A C63A H63B 109.3 . . ?
H63A C63A H63B 108.0 . . ?
C65A C64A C63A 113.9(5) . . ?
C65A C64A H64A 108.8 . . ?
C63A C64A H64A 108.8 . . ?
C65A C64A H64B 108.8 . . ?
C63A C64A H64B 108.8 . . ?
H64A C64A H64B 107.7 . . ?
C64B C63B C62 107.9(11) . . ?
C64B C63B H63C 110.1 . . ?
C62 C63B H63C 110.1 . . ?
C64B C63B H63D 110.1 . . ?
C62 C63B H63D 110.1 . . ?
H63C C63B H63D 108.4 . . ?
C65B C64B C63B 110.4(10) . . ?
C65B C64B H64C 109.6 . . ?
C63B C64B H64C 109.6 . . ?
C65B C64B H64D 109.6 . . ?
C63B C64B H64D 109.6 . . ?
H64C C64B H64D 108.1 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C49 C66 H66A 109.5 . . ?
C49 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C49 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 116.6(2) . . ?
C72 C67 B3 121.4(2) . . ?
C68 C67 B3 122.0(2) . . ?
C69 C68 C67 121.2(2) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C70 C69 C68 120.8(2) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 120.1(2) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 119.3(2) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C71 C72 C67 121.9(2) . . ?
C71 C72 H72 119.1 . . ?
C67 C72 H72 119.1 . . ?
N2 B1 N1 103.46(17) . . ?
N2 B1 N3 104.07(17) . . ?
N1 B1 N3 112.44(16) . . ?
N2 B1 C31 113.62(17) . . ?
N1 B1 C31 111.60(17) . . ?
N3 B1 C31 111.23(17) . . ?
F3 B2 F2 110.7(2) . . ?
F3 B2 F4 110.2(2) . . ?
F2 B2 F4 110.0(2) . . ?
F3 B2 F1 108.3(2) . . ?
F2 B2 F1 108.3(2) . . ?
F4 B2 F1 109.2(2) . . ?
N6 B3 N5 103.66(18) . . ?
N6 B3 N4 112.28(16) . . ?
N5 B3 N4 103.44(17) . . ?
N6 B3 C67 112.18(18) . . ?
N5 B3 C67 113.05(17) . . ?
N4 B3 C67 111.67(18) . . ?
F6 B4 F5 109.2(2) . . ?
F6 B4 F7 110.5(2) . . ?
F5 B4 F7 109.9(2) . . ?
F6 B4 F8 109.6(2) . . ?
F5 B4 F8 108.5(2) . . ?
F7 B4 F8 109.2(2) . . ?

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
C4 N1 C1 C16 -179.94(19) . . . . ?
B1 N1 C1 C16 -17.8(3) . . . . ?
C4 N1 C1 C2 0.5(2) . . . . ?
B1 N1 C1 C2 162.60(19) . . . . ?
N1 C1 C2 C3 -0.8(2) . . . . ?
C16 C1 C2 C3 179.6(2) . . . . ?
N1 C1 C2 C17 177.7(2) . . . . ?
C16 C1 C2 C17 -1.8(4) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C17 C2 C3 C4 -177.7(2) . . . . ?
C1 C2 C3 C18 179.2(2) . . . . ?
C17 C2 C3 C18 0.7(4) . . . . ?
C1 N1 C4 C5 -178.24(18) . . . . ?
B1 N1 C4 C5 18.3(3) . . . . ?
C1 N1 C4 C3 0.0(2) . . . . ?
B1 N1 C4 C3 -163.45(18) . . . . ?
C2 C3 C4 N1 -0.5(2) . . . . ?
C18 C3 C4 N1 -178.9(2) . . . . ?
C2 C3 C4 C5 177.5(2) . . . . ?
C18 C3 C4 C5 -0.9(4) . . . . ?
N1 C4 C5 C6 6.9(3) . . . . ?
C3 C4 C5 C6 -171.0(2) . . . . ?
C9 N2 C6 C5 168.57(18) . . . . ?
B1 N2 C6 C5 -16.4(3) . . . . ?
C9 N2 C6 C7 -3.6(2) . . . . ?
B1 N2 C6 C7 171.37(17) . . . . ?
C4 C5 C6 N2 -8.0(3) . . . . ?
C4 C5 C6 C7 161.7(2) . . . . ?
N2 C6 C7 C8 2.4(2) . . . . ?
C5 C6 C7 C8 -168.1(2) . . . . ?
N2 C6 C7 C22 178.38(18) . . . . ?
C5 C6 C7 C22 7.8(3) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C22 C7 C8 C9 -176.07(19) . . . . ?
C6 C7 C8 C24 175.8(2) . . . . ?
C22 C7 C8 C24 0.0(4) . . . . ?
C6 N2 C9 C10 -170.18(17) . . . . ?
B1 N2 C9 C10 14.9(3) . . . . ?
C6 N2 C9 C8 3.4(2) . . . . ?
B1 N2 C9 C8 -171.50(17) . . . . ?
C7 C8 C9 N2 -1.8(2) . . . . ?
C24 C8 C9 N2 -178.14(19) . . . . ?
C7 C8 C9 C10 170.5(2) . . . . ?
C24 C8 C9 C10 -5.8(4) . . . . ?
N2 C9 C10 C11 5.7(3) . . . . ?
C8 C9 C10 C11 -166.0(2) . . . . ?
C14 N3 C11 C10 179.53(18) . . . . ?
B1 N3 C11 C10 -20.6(3) . . . . ?
C14 N3 C11 C12 1.1(2) . . . . ?
B1 N3 C11 C12 160.94(18) . . . . ?
C9 C10 C11 N3 -2.5(3) . . . . ?
C9 C10 C11 C12 175.5(2) . . . . ?
N3 C11 C12 C13 -1.9(2) . . . . ?
C10 C11 C12 C13 179.9(2) . . . . ?
N3 C11 C12 C26 176.2(2) . . . . ?
C10 C11 C12 C26 -2.0(4) . . . . ?
C11 C12 C13 C14 1.9(2) . . . . ?
C26 C12 C13 C14 -176.2(2) . . . . ?
C11 C12 C13 C30 179.1(2) . . . . ?
C26 C12 C13 C30 1.0(4) . . . . ?
C11 N3 C14 C15 -175.85(19) . . . . ?
B1 N3 C14 C15 25.7(3) . . . . ?
C11 N3 C14 C13 0.1(2) . . . . ?
B1 N3 C14 C13 -158.36(19) . . . . ?
C12 C13 C14 N3 -1.3(2) . . . . ?
C30 C13 C14 N3 -178.59(19) . . . . ?
C12 C13 C14 C15 174.4(2) . . . . ?
C30 C13 C14 C15 -2.9(4) . . . . ?
N3 C14 C15 C16 8.9(4) . . . . ?
C13 C14 C15 C16 -166.2(2) . . . . ?
C14 C15 C16 C1 -3.9(4) . . . . ?
N1 C1 C16 C15 -7.9(4) . . . . ?
C2 C1 C16 C15 171.6(2) . . . . ?
C2 C3 C18 C19 -77.4(3) . . . . ?
C4 C3 C18 C19 100.6(3) . . . . ?
C3 C18 C19 C20 -73.1(3) . . . . ?
C18 C19 C20 C21 -74.3(3) . . . . ?
C8 C7 C22 C23 97.1(3) . . . . ?
C6 C7 C22 C23 -78.0(3) . . . . ?
C7 C8 C24 C25 -88.9(3) . . . . ?
C9 C8 C24 C25 86.5(3) . . . . ?
C13 C12 C26 C27 -75.8(3) . . . . ?
C11 C12 C26 C27 106.4(3) . . . . ?
C12 C26 C27 C28 178.4(2) . . . . ?
C26 C27 C28 C29 -176.6(2) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
B1 C31 C32 C33 -177.20(19) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
B1 C31 C36 C35 177.37(19) . . . . ?
C40 N4 C37 C52 175.75(19) . . . . ?
B3 N4 C37 C52 -24.7(3) . . . . ?
C40 N4 C37 C38 -0.1(2) . . . . ?
B3 N4 C37 C38 159.49(19) . . . . ?
N4 C37 C38 C39 0.7(2) . . . . ?
C52 C37 C38 C39 -174.9(2) . . . . ?
N4 C37 C38 C53 179.05(19) . . . . ?
C52 C37 C38 C53 3.4(4) . . . . ?
C37 C38 C39 C40 -1.0(2) . . . . ?
C53 C38 C39 C40 -179.3(2) . . . . ?
C37 C38 C39 C54 179.9(2) . . . . ?
C53 C38 C39 C54 1.7(4) . . . . ?
C37 N4 C40 C41 -178.41(18) . . . . ?
B3 N4 C40 C41 21.0(3) . . . . ?
C37 N4 C40 C39 -0.5(2) . . . . ?
B3 N4 C40 C39 -161.09(18) . . . . ?
C38 C39 C40 N4 1.0(2) . . . . ?
C54 C39 C40 N4 -180.0(2) . . . . ?
C38 C39 C40 C41 178.6(2) . . . . ?
C54 C39 C40 C41 -2.4(4) . . . . ?
N4 C40 C41 C42 2.2(3) . . . . ?
C39 C40 C41 C42 -175.2(2) . . . . ?
C45 N5 C42 C41 170.81(18) . . . . ?
B3 N5 C42 C41 -12.6(3) . . . . ?
C45 N5 C42 C43 -3.8(2) . . . . ?
B3 N5 C42 C43 172.82(18) . . . . ?
C40 C41 C42 N5 -6.5(3) . . . . ?
C40 C41 C42 C43 166.5(2) . . . . ?
N5 C42 C43 C44 1.6(2) . . . . ?
C41 C42 C43 C44 -172.0(2) . . . . ?
N5 C42 C43 C58 176.33(19) . . . . ?
C41 C42 C43 C58 2.8(4) . . . . ?
C42 C43 C44 C45 1.0(2) . . . . ?
C58 C43 C44 C45 -173.5(2) . . . . ?
C42 C43 C44 C60 177.94(19) . . . . ?
C58 C43 C44 C60 3.4(4) . . . . ?
C42 N5 C45 C46 -166.38(18) . . . . ?
B3 N5 C45 C46 17.0(3) . . . . ?
C42 N5 C45 C44 4.4(2) . . . . ?
B3 N5 C45 C44 -172.21(17) . . . . ?
C43 C44 C45 N5 -3.3(2) . . . . ?
C60 C44 C45 N5 179.61(18) . . . . ?
C43 C44 C45 C46 165.7(2) . . . . ?
C60 C44 C45 C46 -11.4(4) . . . . ?
N5 C45 C46 C47 7.6(3) . . . . ?
C44 C45 C46 C47 -160.5(2) . . . . ?
C50 N6 C47 C46 178.80(18) . . . . ?
B3 N6 C47 C46 -19.0(3) . . . . ?
C50 N6 C47 C48 1.9(2) . . . . ?
B3 N6 C47 C48 164.04(18) . . . . ?
C45 C46 C47 N6 -6.5(3) . . . . ?
C45 C46 C47 C48 169.6(2) . . . . ?
N6 C47 C48 C49 -0.7(2) . . . . ?
C46 C47 C48 C49 -177.2(2) . . . . ?
N6 C47 C48 C62 176.7(2) . . . . ?
C46 C47 C48 C62 0.2(4) . . . . ?
C47 C48 C49 C50 -0.7(2) . . . . ?
C62 C48 C49 C50 -178.0(2) . . . . ?
C47 C48 C49 C66 176.9(2) . . . . ?
C62 C48 C49 C66 -0.4(4) . . . . ?
C47 N6 C50 C51 179.22(19) . . . . ?
B3 N6 C50 C51 18.5(3) . . . . ?
C47 N6 C50 C49 -2.3(2) . . . . ?
B3 N6 C50 C49 -163.04(19) . . . . ?
C48 C49 C50 N6 1.8(2) . . . . ?
C66 C49 C50 N6 -175.9(2) . . . . ?
C48 C49 C50 C51 -179.7(2) . . . . ?
C66 C49 C50 C51 2.6(4) . . . . ?
N6 C50 C51 C52 8.2(4) . . . . ?
C49 C50 C51 C52 -170.0(2) . . . . ?
C50 C51 C52 C37 3.8(4) . . . . ?
N4 C37 C52 C51 -9.6(4) . . . . ?
C38 C37 C52 C51 165.4(2) . . . . ?
C38 C39 C54 C55B 100.0(8) . . . . ?
C40 C39 C54 C55B -78.8(8) . . . . ?
C38 C39 C54 C55A 75.6(3) . . . . ?
C40 C39 C54 C55A -103.3(3) . . . . ?
C39 C54 C55A C56A -166.6(3) . . . . ?
C55B C54 C55A C56A 79.5(19) . . . . ?
C54 C55A C56A C57A -63.5(5) . . . . ?
C39 C54 C55B C56B 167.5(11) . . . . ?
C55A C54 C55B C56B -116(3) . . . . ?
C54 C55B C56B C57B 61.7(19) . . . . ?
C44 C43 C58 C59 80.3(3) . . . . ?
C42 C43 C58 C59 -93.3(3) . . . . ?
C43 C44 C60 C61 -103.7(3) . . . . ?
C45 C44 C60 C61 72.7(3) . . . . ?
C49 C48 C62 C63A 78.0(5) . . . . ?
C47 C48 C62 C63A -98.9(4) . . . . ?
C49 C48 C62 C63B 87.0(8) . . . . ?
C47 C48 C62 C63B -89.9(8) . . . . ?
C48 C62 C63A C64A 84.1(6) . . . . ?
C63B C62 C63A C64A 48(4) . . . . ?
C62 C63A C64A C65A 72.0(7) . . . . ?
C48 C62 C63B C64B 173.0(10) . . . . ?
C63A C62 C63B C64B -40(3) . . . . ?
C62 C63B C64B C65B -79.9(14) . . . . ?
C72 C67 C68 C69 -0.7(3) . . . . ?
B3 C67 C68 C69 -177.97(19) . . . . ?
C67 C68 C69 C70 1.1(3) . . . . ?
C68 C69 C70 C71 -0.9(3) . . . . ?
C69 C70 C71 C72 0.3(3) . . . . ?
C70 C71 C72 C67 0.1(3) . . . . ?
C68 C67 C72 C71 0.0(3) . . . . ?
B3 C67 C72 C71 177.37(19) . . . . ?
C9 N2 B1 N1 -150.31(18) . . . . ?
C6 N2 B1 N1 35.5(2) . . . . ?
C9 N2 B1 N3 -32.6(3) . . . . ?
C6 N2 B1 N3 153.19(17) . . . . ?
C9 N2 B1 C31 88.5(2) . . . . ?
C6 N2 B1 C31 -85.7(2) . . . . ?
C1 N1 B1 N2 164.43(18) . . . . ?
C4 N1 B1 N2 -35.5(2) . . . . ?
C1 N1 B1 N3 52.8(3) . . . . ?
C4 N1 B1 N3 -147.18(18) . . . . ?
C1 N1 B1 C31 -73.0(2) . . . . ?
C4 N1 B1 C31 87.0(2) . . . . ?
C14 N3 B1 N2 -169.62(18) . . . . ?
C11 N3 B1 N2 34.3(2) . . . . ?
C14 N3 B1 N1 -58.3(3) . . . . ?
C11 N3 B1 N1 145.61(18) . . . . ?
C14 N3 B1 C31 67.7(2) . . . . ?
C11 N3 B1 C31 -88.4(2) . . . . ?
C32 C31 B1 N2 89.7(2) . . . . ?
C36 C31 B1 N2 -86.9(2) . . . . ?
C32 C31 B1 N1 -26.8(3) . . . . ?
C36 C31 B1 N1 156.57(18) . . . . ?
C32 C31 B1 N3 -153.29(18) . . . . ?
C36 C31 B1 N3 30.1(3) . . . . ?
C50 N6 B3 N5 -164.89(18) . . . . ?
C47 N6 B3 N5 36.4(2) . . . . ?
C50 N6 B3 N4 -53.9(3) . . . . ?
C47 N6 B3 N4 147.42(18) . . . . ?
C50 N6 B3 C67 72.8(2) . . . . ?
C47 N6 B3 C67 -85.9(2) . . . . ?
C45 N5 B3 N6 -36.5(2) . . . . ?
C42 N5 B3 N6 147.35(19) . . . . ?
C45 N5 B3 N4 -153.86(18) . . . . ?
C42 N5 B3 N4 30.0(3) . . . . ?
C45 N5 B3 C67 85.2(3) . . . . ?
C42 N5 B3 C67 -90.9(2) . . . . ?
C37 N4 B3 N6 58.4(3) . . . . ?
C40 N4 B3 N6 -144.60(19) . . . . ?
C37 N4 B3 N5 169.53(18) . . . . ?
C40 N4 B3 N5 -33.5(3) . . . . ?
C37 N4 B3 C67 -68.6(3) . . . . ?
C40 N4 B3 C67 88.4(2) . . . . ?
C72 C67 B3 N6 24.1(3) . . . . ?
C68 C67 B3 N6 -158.76(18) . . . . ?
C72 C67 B3 N5 -92.7(2) . . . . ?
C68 C67 B3 N5 84.5(3) . . . . ?
C72 C67 B3 N4 151.11(19) . . . . ?
C68 C67 B3 N4 -31.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 942292'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H37 B N3, 3(C H Cl3), B F4'
_chemical_formula_sum            'C61 H40 B2 Cl9 F4 N3'
_chemical_formula_weight         1231.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62

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

_cell_length_a                   18.9212(3)
_cell_length_b                   21.2650(3)
_cell_length_c                   13.7069(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5515.10(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    32665
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53447
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6475
_reflns_number_gt                4855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+3.4076P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         6475
_refine_ls_number_parameters     406
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.77708(5) 0.2500 0.19556(7) 0.0496(2) Uani 1 2 d S . .
Cl2 Cl 0.66230(6) 0.31732(6) 0.10459(7) 0.0949(4) Uani 1 1 d . . .
Cl3A Cl 0.80360(13) 0.44972(15) 0.9112(2) 0.0602(7) Uani 0.686(11) 1 d P A 1
Cl4A Cl 0.8506(3) 0.3635(2) 1.0527(3) 0.1256(19) Uani 0.686(11) 1 d P A 1
Cl5A Cl 0.95037(11) 0.44809(11) 0.95332(19) 0.0656(7) Uani 0.686(11) 1 d P A 1
Cl5B Cl 0.9540(3) 0.4340(8) 0.9917(15) 0.186(5) Uani 0.314(11) 1 d PD A 2
Cl3B Cl 0.8197(7) 0.4481(4) 0.8923(9) 0.114(3) Uani 0.314(11) 1 d PD A 2
Cl4B Cl 0.8520(3) 0.3635(2) 1.0519(4) 0.0488(14) Uani 0.314(11) 1 d PD A 2
F1 F 0.94430(10) 0.30205(9) 0.81465(13) 0.0714(6) Uani 1 1 d . . .
F2 F 1.04646(10) 0.2500 0.83274(16) 0.0656(7) Uani 1 2 d S . .
F3 F 0.96522(12) 0.2500 0.95524(14) 0.0584(6) Uani 1 2 d S . .
N1 N 1.03370(12) 0.2500 0.60145(17) 0.0263(5) Uani 1 2 d S . .
N2 N 0.92426(9) 0.31009(8) 0.59174(12) 0.0262(4) Uani 1 1 d . . .
C1 C 1.07107(11) 0.30267(10) 0.62438(14) 0.0281(4) Uani 1 1 d . . .
C2 C 1.03641(11) 0.36001(10) 0.63099(14) 0.0281(4) Uani 1 1 d . . .
C3 C 0.96276(11) 0.36169(10) 0.62000(14) 0.0268(4) Uani 1 1 d . . .
C4 C 0.91441(11) 0.41374(10) 0.63175(14) 0.0285(4) Uani 1 1 d . . .
C5 C 0.84644(11) 0.39154(10) 0.60573(14) 0.0288(4) Uani 1 1 d . . .
C6 C 0.85441(11) 0.32505(10) 0.57996(14) 0.0272(4) Uani 1 1 d . . .
C7 C 0.80160(10) 0.28321(10) 0.54567(14) 0.0271(4) Uani 1 1 d . . .
C8 C 1.26351(11) 0.28268(12) 0.69778(15) 0.0346(5) Uani 1 1 d . . .
H15 H 1.3059 0.3045 0.7131 0.042 Uiso 1 1 calc R . .
C9 C 1.20310(11) 0.31691(11) 0.67598(15) 0.0322(5) Uani 1 1 d . . .
H20 H 1.2031 0.3616 0.6774 0.039 Uiso 1 1 calc R . .
C10 C 1.14220(11) 0.28308(10) 0.65178(15) 0.0287(4) Uani 1 1 d . . .
C11 C 0.92470(12) 0.47595(10) 0.66212(15) 0.0323(5) Uani 1 1 d . . .
H22 H 0.9702 0.4906 0.6805 0.039 Uiso 1 1 calc R . .
C12 C 0.86667(12) 0.51545(11) 0.66465(16) 0.0354(5) Uani 1 1 d . . .
H13 H 0.8726 0.5580 0.6840 0.042 Uiso 1 1 calc R . .
C13 C 0.79947(12) 0.49372(11) 0.63917(17) 0.0366(5) Uani 1 1 d . . .
H21 H 0.7605 0.5219 0.6416 0.044 Uiso 1 1 calc R . .
C14 C 0.78827(12) 0.43212(11) 0.61053(16) 0.0341(5) Uani 1 1 d . . .
H10 H 0.7422 0.4177 0.5945 0.041 Uiso 1 1 calc R . .
C15 C 1.07461(11) 0.41742(10) 0.66323(15) 0.0293(4) Uani 1 1 d . . .
C16 C 1.10079(13) 0.46014(11) 0.59541(17) 0.0363(5) Uani 1 1 d . . .
H23 H 1.0971 0.4515 0.5276 0.044 Uiso 1 1 calc R . .
C17 C 1.13233(14) 0.51547(11) 0.62725(19) 0.0419(6) Uani 1 1 d . . .
H25 H 1.1503 0.5447 0.5810 0.050 Uiso 1 1 calc R . .
C18 C 1.13769(12) 0.52817(11) 0.72550(19) 0.0400(5) Uani 1 1 d . . .
H27 H 1.1583 0.5665 0.7468 0.048 Uiso 1 1 calc R . .
C19 C 1.11311(12) 0.48516(11) 0.79338(17) 0.0381(5) Uani 1 1 d . . .
H19 H 1.1176 0.4937 0.8611 0.046 Uiso 1 1 calc R . .
C20 C 1.08197(12) 0.42962(11) 0.76239(16) 0.0344(5) Uani 1 1 d . . .
H38 H 1.0657 0.3999 0.8089 0.041 Uiso 1 1 calc R . .
C21 C 0.73982(10) 0.31599(10) 0.49873(15) 0.0280(4) Uani 1 1 d . . .
C22 C 0.75119(12) 0.34321(10) 0.40820(15) 0.0299(4) Uani 1 1 d . . .
H9 H 0.7965 0.3404 0.3785 0.036 Uiso 1 1 calc R . .
C23 C 0.69717(13) 0.37443(11) 0.36086(17) 0.0388(5) Uani 1 1 d . . .
H26 H 0.7056 0.3932 0.2991 0.047 Uiso 1 1 calc R . .
C24 C 0.63085(13) 0.37852(12) 0.40282(18) 0.0404(5) Uani 1 1 d . . .
H31 H 0.5938 0.4000 0.3701 0.048 Uiso 1 1 calc R . .
C25 C 0.61890(12) 0.35110(11) 0.49278(18) 0.0381(5) Uani 1 1 d . . .
H28 H 0.5733 0.3533 0.5215 0.046 Uiso 1 1 calc R . .
C26 C 0.67302(11) 0.32054(11) 0.54125(16) 0.0349(5) Uani 1 1 d . . .
H36 H 0.6647 0.3026 0.6037 0.042 Uiso 1 1 calc R . .
C27 C 0.96299(15) 0.2500 0.4349(2) 0.0301(6) Uani 1 2 d S . .
C28 C 0.96438(13) 0.30590(12) 0.38141(17) 0.0401(5) Uani 1 1 d . . .
H34 H 0.9626 0.3449 0.4152 0.048 Uiso 1 1 calc R . .
C29 C 0.96836(15) 0.30620(13) 0.27949(18) 0.0487(6) Uani 1 1 d . . .
H35 H 0.9697 0.3450 0.2452 0.058 Uiso 1 1 calc R . .
C30 C 0.9703(2) 0.2500 0.2286(2) 0.0495(9) Uani 1 2 d S . .
H30 H 0.9730 0.2500 0.1594 0.059 Uiso 1 2 calc SR . .
C31A C 0.6861(3) 0.2500 0.1732(4) 0.0521(15) Uani 0.707(6) 2 d SP . 1
H39 H 0.6600 0.2500 0.2366 0.063 Uiso 0.707(6) 2 calc SPR . 1
C31B C 0.7152(8) 0.2500 0.0921(10) 0.063(4) Uani 0.293(6) 2 d SP . 2
H40 H 0.7410 0.2500 0.0284 0.076 Uiso 0.293(6) 2 calc SPR . 2
C32 C 0.87515(14) 0.40050(14) 0.9458(2) 0.0496(7) Uani 1 1 d D . .
H33 H 0.8827 0.3680 0.8941 0.060 Uiso 1 1 calc R A 1
B1 B 0.96001(17) 0.2500 0.5531(2) 0.0267(7) Uani 1 2 d S . .
B2 B 0.97643(18) 0.2500 0.8560(2) 0.0297(7) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0534(5) 0.0527(5) 0.0427(5) 0.000 -0.0084(4) 0.000
Cl2 0.1052(8) 0.1144(8) 0.0652(6) -0.0235(5) -0.0342(5) 0.0583(7)
Cl3A 0.0489(10) 0.0533(11) 0.0783(12) 0.0001(11) -0.0185(8) -0.0016(7)
Cl4A 0.234(5) 0.071(3) 0.072(3) 0.0003(19) 0.017(2) 0.010(3)
Cl5A 0.0310(8) 0.0720(12) 0.0939(13) -0.0242(11) 0.0128(8) -0.0136(6)
Cl5B 0.054(3) 0.253(10) 0.252(11) -0.201(8) -0.038(4) 0.041(4)
Cl3B 0.157(7) 0.067(4) 0.118(5) 0.049(3) -0.025(5) -0.030(4)
Cl4B 0.082(3) 0.029(2) 0.035(3) 0.0146(19) 0.0037(18) 0.0006(19)
F1 0.0899(13) 0.0626(11) 0.0618(11) 0.0250(9) 0.0298(9) 0.0338(10)
F2 0.0284(10) 0.129(2) 0.0390(12) 0.000 0.0019(9) 0.000
F3 0.0513(13) 0.0977(18) 0.0263(10) 0.000 0.0045(9) 0.000
N1 0.0241(12) 0.0325(13) 0.0224(11) 0.000 0.0004(9) 0.000
N2 0.0253(8) 0.0317(9) 0.0218(8) -0.0006(7) -0.0018(6) -0.0006(7)
C1 0.0279(10) 0.0352(11) 0.0213(9) 0.0012(8) 0.0003(8) -0.0025(9)
C2 0.0298(10) 0.0329(11) 0.0216(9) 0.0007(8) 0.0006(8) -0.0020(9)
C3 0.0289(10) 0.0319(10) 0.0196(9) -0.0007(8) -0.0009(7) -0.0023(9)
C4 0.0286(10) 0.0347(11) 0.0223(9) -0.0014(8) 0.0007(8) 0.0003(9)
C5 0.0288(10) 0.0349(11) 0.0228(9) -0.0012(8) 0.0000(8) 0.0001(9)
C6 0.0265(10) 0.0344(11) 0.0205(9) -0.0007(8) 0.0001(7) 0.0009(9)
C7 0.0241(9) 0.0360(11) 0.0211(9) 0.0003(8) 0.0001(7) -0.0001(8)
C8 0.0239(10) 0.0519(13) 0.0281(10) -0.0004(9) 0.0001(8) -0.0046(9)
C9 0.0271(10) 0.0422(12) 0.0274(10) -0.0008(9) 0.0002(8) -0.0025(9)
C10 0.0248(10) 0.0378(11) 0.0233(9) 0.0015(8) 0.0012(7) 0.0001(9)
C11 0.0314(11) 0.0369(11) 0.0286(10) -0.0036(9) 0.0011(8) -0.0008(9)
C12 0.0371(12) 0.0362(11) 0.0327(11) -0.0075(9) 0.0031(9) 0.0038(10)
C13 0.0330(11) 0.0404(12) 0.0363(12) -0.0080(10) 0.0017(9) 0.0063(10)
C14 0.0294(11) 0.0411(12) 0.0319(11) -0.0060(9) -0.0003(9) 0.0025(10)
C15 0.0253(10) 0.0330(11) 0.0295(10) 0.0005(8) -0.0001(8) -0.0018(9)
C16 0.0408(12) 0.0377(12) 0.0304(11) 0.0039(9) 0.0033(9) -0.0024(10)
C17 0.0466(14) 0.0343(12) 0.0448(14) 0.0075(10) 0.0067(11) -0.0053(11)
C18 0.0366(12) 0.0329(11) 0.0505(14) -0.0025(10) -0.0011(10) -0.0061(10)
C19 0.0375(12) 0.0422(13) 0.0345(12) -0.0035(10) -0.0028(9) -0.0053(10)
C20 0.0350(11) 0.0381(12) 0.0300(11) 0.0025(9) -0.0005(9) -0.0073(10)
C21 0.0265(10) 0.0296(10) 0.0279(10) -0.0032(8) -0.0040(8) -0.0010(9)
C22 0.0310(10) 0.0297(10) 0.0291(10) -0.0012(8) -0.0034(8) -0.0019(9)
C23 0.0424(13) 0.0404(12) 0.0336(12) 0.0064(10) -0.0080(10) 0.0005(11)
C24 0.0360(12) 0.0398(12) 0.0454(14) -0.0003(10) -0.0134(10) 0.0061(10)
C25 0.0278(11) 0.0438(13) 0.0428(13) -0.0046(10) -0.0022(9) 0.0027(10)
C26 0.0296(11) 0.0436(13) 0.0316(11) 0.0002(9) -0.0009(9) 0.0020(10)
C27 0.0236(14) 0.0385(16) 0.0281(15) 0.000 -0.0009(11) 0.000
C28 0.0466(14) 0.0449(13) 0.0289(11) 0.0013(10) 0.0008(10) -0.0073(11)
C29 0.0584(16) 0.0564(16) 0.0312(12) 0.0077(11) 0.0008(11) -0.0079(13)
C30 0.053(2) 0.072(3) 0.0227(16) 0.000 0.0041(15) 0.000
C31A 0.049(3) 0.073(4) 0.034(3) 0.000 -0.005(2) 0.000
C31B 0.061(9) 0.091(12) 0.037(7) 0.000 -0.008(6) 0.000
C32 0.0412(13) 0.0552(16) 0.0526(16) -0.0178(13) 0.0053(11) -0.0021(12)
B1 0.0241(15) 0.0326(17) 0.0233(15) 0.000 -0.0008(12) 0.000
B2 0.0281(16) 0.0345(17) 0.0266(16) 0.000 0.0007(13) 0.000

_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
Cl1 C31A 1.748(6) . ?
Cl1 C31B 1.838(14) . ?
Cl2 C31B 1.755(9) . ?
Cl2 C31A 1.771(3) . ?
Cl3A C32 1.776(4) . ?
Cl4A C32 1.727(5) . ?
Cl5A C32 1.749(3) . ?
Cl5B C32 1.768(7) . ?
Cl3B C32 1.632(9) . ?
Cl4B C32 1.709(5) . ?
F1 B2 1.384(3) . ?
F2 B2 1.363(4) . ?
F3 B2 1.377(4) . ?
N1 C1 1.361(3) . ?
N1 C1 1.361(3) 8_565 ?
N1 B1 1.544(4) . ?
N2 C6 1.369(3) . ?
N2 C3 1.373(3) . ?
N2 B1 1.540(2) . ?
C1 C2 1.387(3) . ?
C1 C10 1.458(3) . ?
C2 C3 1.402(3) . ?
C2 C15 1.486(3) . ?
C3 C4 1.445(3) . ?
C4 C11 1.401(3) . ?
C4 C5 1.416(3) . ?
C5 C14 1.400(3) . ?
C5 C6 1.465(3) . ?
C6 C7 1.418(3) . ?
C7 C7 1.412(4) 8_565 ?
C7 C21 1.506(3) . ?
C8 C9 1.388(3) . ?
C8 C8 1.390(5) 8_565 ?
C8 H15 0.9500 . ?
C9 C10 1.398(3) . ?
C9 H20 0.9500 . ?
C10 C10 1.407(4) 8_565 ?
C11 C12 1.383(3) . ?
C11 H22 0.9500 . ?
C12 C13 1.397(3) . ?
C12 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H21 0.9500 . ?
C14 H10 0.9500 . ?
C15 C20 1.391(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.390(3) . ?
C16 H23 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H25 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H27 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H38 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.381(3) . ?
C22 H9 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H26 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H31 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H28 0.9500 . ?
C26 H36 0.9500 . ?
C27 C28 1.397(3) 8_565 ?
C27 C28 1.397(3) . ?
C27 B1 1.620(4) . ?
C28 C29 1.399(3) . ?
C28 H34 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H35 0.9500 . ?
C30 C29 1.384(3) 8_565 ?
C30 H30 0.9500 . ?
C31A Cl2 1.771(3) 8_565 ?
C31A H39 1.0000 . ?
C31B Cl2 1.755(9) 8_565 ?
C31B H40 1.0000 . ?
C32 H33 1.0000 . ?
B1 N2 1.540(2) 8_565 ?
B2 F1 1.384(3) 8_565 ?

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
C31A Cl1 C31B 40.4(5) . . ?
C31B Cl2 C31A 41.2(5) . . ?
C1 N1 C1 110.7(2) . 8_565 ?
C1 N1 B1 124.63(12) . . ?
C1 N1 B1 124.63(12) 8_565 . ?
C6 N2 C3 111.09(17) . . ?
C6 N2 B1 125.20(18) . . ?
C3 N2 B1 121.82(18) . . ?
N1 C1 C2 119.52(19) . . ?
N1 C1 C10 107.69(18) . . ?
C2 C1 C10 132.10(19) . . ?
C1 C2 C3 119.02(19) . . ?
C1 C2 C15 120.77(19) . . ?
C3 C2 C15 119.64(19) . . ?
N2 C3 C2 122.50(19) . . ?
N2 C3 C4 107.92(17) . . ?
C2 C3 C4 129.56(19) . . ?
C11 C4 C5 121.1(2) . . ?
C11 C4 C3 131.96(19) . . ?
C5 C4 C3 106.96(18) . . ?
C14 C5 C4 119.8(2) . . ?
C14 C5 C6 133.4(2) . . ?
C4 C5 C6 106.80(18) . . ?
N2 C6 C7 125.00(19) . . ?
N2 C6 C5 107.17(17) . . ?
C7 C6 C5 127.80(19) . . ?
C7 C7 C6 128.86(12) 8_565 . ?
C7 C7 C21 117.58(11) 8_565 . ?
C6 C7 C21 113.47(18) . . ?
C9 C8 C8 121.64(14) . 8_565 ?
C9 C8 H15 119.2 . . ?
C8 C8 H15 119.2 8_565 . ?
C8 C9 C10 117.4(2) . . ?
C8 C9 H20 121.3 . . ?
C10 C9 H20 121.3 . . ?
C9 C10 C10 120.96(13) . 8_565 ?
C9 C10 C1 132.4(2) . . ?
C10 C10 C1 106.60(12) 8_565 . ?
C12 C11 C4 118.1(2) . . ?
C12 C11 H22 121.0 . . ?
C4 C11 H22 121.0 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H13 119.5 . . ?
C13 C12 H13 119.5 . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H21 119.2 . . ?
C12 C13 H21 119.2 . . ?
C13 C14 C5 118.5(2) . . ?
C13 C14 H10 120.8 . . ?
C5 C14 H10 120.8 . . ?
C20 C15 C16 119.7(2) . . ?
C20 C15 C2 119.51(19) . . ?
C16 C15 C2 120.74(19) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H23 120.1 . . ?
C15 C16 H23 120.1 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H25 119.8 . . ?
C16 C17 H25 119.8 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H27 119.9 . . ?
C19 C18 H27 119.9 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H38 120.0 . . ?
C15 C20 H38 120.0 . . ?
C22 C21 C26 119.06(19) . . ?
C22 C21 C7 117.09(18) . . ?
C26 C21 C7 123.86(19) . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H9 119.8 . . ?
C21 C22 H9 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H26 119.8 . . ?
C24 C23 H26 119.8 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H31 120.2 . . ?
C23 C24 H31 120.2 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H28 119.8 . . ?
C26 C25 H28 119.8 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H36 119.9 . . ?
C21 C26 H36 119.9 . . ?
C28 C27 C28 116.6(3) 8_565 . ?
C28 C27 B1 121.70(14) 8_565 . ?
C28 C27 B1 121.70(14) . . ?
C27 C28 C29 122.0(2) . . ?
C27 C28 H34 119.0 . . ?
C29 C28 H34 119.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H35 120.0 . . ?
C28 C29 H35 120.0 . . ?
C29 C30 C29 119.4(3) . 8_565 ?
C29 C30 H30 120.3 . . ?
C29 C30 H30 120.3 8_565 . ?
Cl1 C31A Cl2 110.1(2) . 8_565 ?
Cl1 C31A Cl2 110.1(2) . . ?
Cl2 C31A Cl2 107.8(3) 8_565 . ?
Cl1 C31A H39 109.6 . . ?
Cl2 C31A H39 109.6 8_565 . ?
Cl2 C31A H39 109.6 . . ?
Cl2 C31B Cl2 109.3(9) 8_565 . ?
Cl2 C31B Cl1 106.7(5) 8_565 . ?
Cl2 C31B Cl1 106.7(5) . . ?
Cl2 C31B H40 111.3 8_565 . ?
Cl2 C31B H40 111.3 . . ?
Cl1 C31B H40 111.3 . . ?
Cl3B C32 Cl4B 120.2(6) . . ?
Cl3B C32 Cl4A 119.5(6) . . ?
Cl4B C32 Cl4A 0.8(3) . . ?
Cl3B C32 Cl5A 101.0(4) . . ?
Cl4B C32 Cl5A 115.1(2) . . ?
Cl4A C32 Cl5A 115.6(2) . . ?
Cl3B C32 Cl5B 116.8(7) . . ?
Cl4B C32 Cl5B 95.7(8) . . ?
Cl4A C32 Cl5B 96.2(8) . . ?
Cl5A C32 Cl5B 19.9(8) . . ?
Cl3B C32 Cl3A 12.7(6) . . ?
Cl4B C32 Cl3A 107.7(2) . . ?
Cl4A C32 Cl3A 106.9(3) . . ?
Cl5A C32 Cl3A 107.2(2) . . ?
Cl5B C32 Cl3A 120.0(6) . . ?
Cl3B C32 H33 101.6 . . ?
Cl4B C32 H33 108.8 . . ?
Cl4A C32 H33 109.0 . . ?
Cl5A C32 H33 109.0 . . ?
Cl5B C32 H33 114.3 . . ?
Cl3A C32 H33 109.0 . . ?
N2 B1 N2 112.2(2) 8_565 . ?
N2 B1 N1 104.41(16) 8_565 . ?
N2 B1 N1 104.41(16) . . ?
N2 B1 C27 111.05(15) 8_565 . ?
N2 B1 C27 111.05(15) . . ?
N1 B1 C27 113.4(2) . . ?
F2 B2 F3 112.4(3) . . ?
F2 B2 F1 109.36(19) . 8_565 ?
F3 B2 F1 109.68(19) . 8_565 ?
F2 B2 F1 109.36(19) . . ?
F3 B2 F1 109.68(19) . . ?
F1 B2 F1 106.2(3) 8_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C1 C2 -163.19(14) 8_565 . . . ?
B1 N1 C1 C2 18.6(3) . . . . ?
C1 N1 C1 C10 8.4(3) 8_565 . . . ?
B1 N1 C1 C10 -169.8(2) . . . . ?
N1 C1 C2 C3 4.1(3) . . . . ?
C10 C1 C2 C3 -165.2(2) . . . . ?
N1 C1 C2 C15 175.30(19) . . . . ?
C10 C1 C2 C15 6.1(3) . . . . ?
C6 N2 C3 C2 -175.82(18) . . . . ?
B1 N2 C3 C2 -10.7(3) . . . . ?
C6 N2 C3 C4 2.6(2) . . . . ?
B1 N2 C3 C4 167.67(19) . . . . ?
C1 C2 C3 N2 -7.8(3) . . . . ?
C15 C2 C3 N2 -179.10(18) . . . . ?
C1 C2 C3 C4 174.2(2) . . . . ?
C15 C2 C3 C4 2.8(3) . . . . ?
N2 C3 C4 C11 177.7(2) . . . . ?
C2 C3 C4 C11 -4.1(4) . . . . ?
N2 C3 C4 C5 -2.2(2) . . . . ?
C2 C3 C4 C5 176.1(2) . . . . ?
C11 C4 C5 C14 -0.2(3) . . . . ?
C3 C4 C5 C14 179.69(18) . . . . ?
C11 C4 C5 C6 -178.83(18) . . . . ?
C3 C4 C5 C6 1.1(2) . . . . ?
C3 N2 C6 C7 176.07(19) . . . . ?
B1 N2 C6 C7 11.6(3) . . . . ?
C3 N2 C6 C5 -1.9(2) . . . . ?
B1 N2 C6 C5 -166.38(19) . . . . ?
C14 C5 C6 N2 -177.9(2) . . . . ?
C4 C5 C6 N2 0.5(2) . . . . ?
C14 C5 C6 C7 4.2(4) . . . . ?
C4 C5 C6 C7 -177.45(19) . . . . ?
N2 C6 C7 C7 21.8(3) . . . 8_565 ?
C5 C6 C7 C7 -160.64(14) . . . 8_565 ?
N2 C6 C7 C21 -154.69(19) . . . . ?
C5 C6 C7 C21 22.9(3) . . . . ?
C8 C8 C9 C10 -1.4(2) 8_565 . . . ?
C8 C9 C10 C10 1.3(2) . . . 8_565 ?
C8 C9 C10 C1 -179.3(2) . . . . ?
N1 C1 C10 C9 175.5(2) . . . . ?
C2 C1 C10 C9 -14.3(4) . . . . ?
N1 C1 C10 C10 -4.99(17) . . . 8_565 ?
C2 C1 C10 C10 165.2(2) . . . 8_565 ?
C5 C4 C11 C12 -0.9(3) . . . . ?
C3 C4 C11 C12 179.2(2) . . . . ?
C4 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C5 -1.1(3) . . . . ?
C4 C5 C14 C13 1.2(3) . . . . ?
C6 C5 C14 C13 179.4(2) . . . . ?
C1 C2 C15 C20 -84.5(3) . . . . ?
C3 C2 C15 C20 86.7(3) . . . . ?
C1 C2 C15 C16 97.8(3) . . . . ?
C3 C2 C15 C16 -91.0(3) . . . . ?
C20 C15 C16 C17 -1.8(3) . . . . ?
C2 C15 C16 C17 175.9(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C16 C15 C20 C19 2.2(3) . . . . ?
C2 C15 C20 C19 -175.5(2) . . . . ?
C7 C7 C21 C22 -105.19(17) 8_565 . . . ?
C6 C7 C21 C22 71.7(2) . . . . ?
C7 C7 C21 C26 75.2(2) 8_565 . . . ?
C6 C7 C21 C26 -107.9(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C7 C21 C22 C23 -179.61(19) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C25 C26 C21 -1.3(4) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C7 C21 C26 C25 -179.5(2) . . . . ?
C28 C27 C28 C29 -1.2(5) 8_565 . . . ?
B1 C27 C28 C29 178.7(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C29 0.0(6) . . . 8_565 ?
C31B Cl1 C31A Cl2 59.4(2) . . . 8_565 ?
C31B Cl1 C31A Cl2 -59.4(2) . . . . ?
C31B Cl2 C31A Cl1 62.5(7) . . . . ?
C31B Cl2 C31A Cl2 -57.7(7) . . . 8_565 ?
C31A Cl2 C31B Cl2 59.3(6) . . . 8_565 ?
C31A Cl2 C31B Cl1 -55.8(6) . . . . ?
C31A Cl1 C31B Cl2 -58.4(6) . . . 8_565 ?
C31A Cl1 C31B Cl2 58.4(6) . . . . ?
C6 N2 B1 N2 -57.4(3) . . . 8_565 ?
C3 N2 B1 N2 139.72(18) . . . 8_565 ?
C6 N2 B1 N1 -169.85(18) . . . . ?
C3 N2 B1 N1 27.3(3) . . . . ?
C6 N2 B1 C27 67.5(3) . . . . ?
C3 N2 B1 C27 -95.4(2) . . . . ?
C1 N1 B1 N2 -150.0(2) . . . 8_565 ?
C1 N1 B1 N2 32.1(3) 8_565 . . 8_565 ?
C1 N1 B1 N2 -32.1(3) . . . . ?
C1 N1 B1 N2 150.0(2) 8_565 . . . ?
C1 N1 B1 C27 89.0(2) . . . . ?
C1 N1 B1 C27 -89.0(2) 8_565 . . . ?
C28 C27 B1 N2 -27.3(4) 8_565 . . 8_565 ?
C28 C27 B1 N2 152.8(2) . . . 8_565 ?
C28 C27 B1 N2 -152.8(2) 8_565 . . . ?
C28 C27 B1 N2 27.3(4) . . . . ?
C28 C27 B1 N1 90.0(2) 8_565 . . . ?
C28 C27 B1 N1 -90.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 942293'