# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       txt@sdu.edu.cn
_publ_contact_author_name        'Xutang Tao'
loop_
_publ_author_name
'He Xi'
'Chunxue Yuan'
'Yexin Li'
'Yang Liu'
'Xutang Tao'

data_100903b_lyx_xh2
_database_code_depnum_ccdc_archive 'CCDC 799406'
#TrackingRef '- DFDEB.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H56 B2 F4 N6'
_chemical_formula_sum            'C49 H56 B2 F4 N6'
_chemical_formula_weight         826.62

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'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6642(3)
_cell_length_b                   11.7031(4)
_cell_length_c                   22.3567(6)
_cell_angle_alpha                86.773(2)
_cell_angle_beta                 86.541(2)
_cell_angle_gamma                86.636(2)
_cell_volume                     2255.72(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8854
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27297
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8854
_reflns_number_gt                5504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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^)+(0.0665P)^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_number_reflns         8854
_refine_ls_number_parameters     567
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.953
_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
N4 N 0.47171(14) 0.03749(10) 0.42288(5) 0.0409(3) Uani 1 1 d . . .
N6 N 1.16141(14) -0.43081(10) 0.40152(6) 0.0446(3) Uani 1 1 d . . .
N3 N 0.28597(13) -0.09029(10) 0.39243(5) 0.0402(3) Uani 1 1 d . . .
C22 C 0.34827(16) 0.07912(12) 0.32672(6) 0.0361(3) Uani 1 1 d . . .
C27 C 0.59115(16) -0.04643(12) 0.40597(6) 0.0347(3) Uani 1 1 d . . .
C34 C 1.04635(16) -0.34508(12) 0.41342(7) 0.0403(4) Uani 1 1 d . . .
F1 F 0.21853(13) 0.43109(9) 0.05396(4) 0.0760(3) Uani 1 1 d . . .
N5 N 1.10871(15) -0.40864(12) 0.29367(6) 0.0534(4) Uani 1 1 d . . .
C28 C 0.55853(16) -0.15859(12) 0.39590(6) 0.0351(3) Uani 1 1 d . . .
C32 C 0.74470(17) -0.01561(13) 0.40062(7) 0.0407(4) Uani 1 1 d . . .
H32 H 0.7666 0.0600 0.4056 0.049 Uiso 1 1 calc R . .
C30 C 0.83309(17) -0.20795(13) 0.38021(6) 0.0400(4) Uani 1 1 d . . .
C31 C 0.86400(17) -0.09460(13) 0.38813(7) 0.0433(4) Uani 1 1 d . . .
H31 H 0.9656 -0.0724 0.3849 0.052 Uiso 1 1 calc R . .
C23 C 0.32972(17) 0.14120(13) 0.27274(7) 0.0418(4) Uani 1 1 d . . .
H23 H 0.3650 0.2149 0.2679 0.050 Uiso 1 1 calc R . .
C33 C 0.96050(16) -0.29555(12) 0.36677(7) 0.0407(4) Uani 1 1 d . . .
C21 C 0.28811(15) -0.02906(12) 0.33508(6) 0.0357(3) Uani 1 1 d . . .
F3 F 1.18780(15) -0.59220(9) 0.33909(5) 0.0871(4) Uani 1 1 d . . .
F4 F 1.36522(12) -0.45704(11) 0.32591(5) 0.0871(4) Uani 1 1 d . . .
F2 F 0.13409(14) 0.28568(11) 0.00462(4) 0.0859(4) Uani 1 1 d . . .
N1 N 0.06539(16) 0.29350(11) 0.11022(6) 0.0509(4) Uani 1 1 d . . .
C24 C 0.43839(18) 0.12559(12) 0.37509(7) 0.0432(4) Uani 1 1 d . . .
H24A H 0.5350 0.1532 0.3573 0.052 Uiso 1 1 calc R . .
H24B H 0.3792 0.1899 0.3923 0.052 Uiso 1 1 calc R . .
C20 C 0.22423(17) -0.07635(14) 0.28724(7) 0.0457(4) Uani 1 1 d . . .
H20 H 0.1894 -0.1502 0.2917 0.055 Uiso 1 1 calc R . .
C9 C 0.23538(19) 0.16674(13) 0.16919(7) 0.0453(4) Uani 1 1 d . . .
C42 C 0.99054(17) -0.32594(13) 0.30762(7) 0.0462(4) Uani 1 1 d . . .
C35 C 1.04074(17) -0.32842(13) 0.47595(7) 0.0435(4) Uani 1 1 d . . .
C19 C 0.21205(19) -0.01489(14) 0.23338(7) 0.0499(4) Uani 1 1 d . . .
H19 H 0.1711 -0.0482 0.2015 0.060 Uiso 1 1 calc R . .
C37 C 1.15161(17) -0.40448(13) 0.50062(7) 0.0447(4) Uani 1 1 d . . .
N2 N 0.33520(17) 0.24238(12) 0.07261(6) 0.0540(4) Uani 1 1 d . . .
C18 C 0.26006(18) 0.09615(13) 0.22597(7) 0.0440(4) Uani 1 1 d . . .
C26 C 0.39268(16) -0.19234(13) 0.39434(7) 0.0419(4) Uani 1 1 d . . .
H26A H 0.3821 -0.2358 0.3593 0.050 Uiso 1 1 calc R . .
H26B H 0.3665 -0.2408 0.4297 0.050 Uiso 1 1 calc R . .
C25 C 0.32673(18) -0.01737(14) 0.43908(7) 0.0478(4) Uani 1 1 d . . .
H25B H 0.3369 -0.0632 0.4763 0.057 Uiso 1 1 calc R . .
H25A H 0.2443 0.0411 0.4456 0.057 Uiso 1 1 calc R . .
C10 C 0.0924(2) 0.22649(14) 0.16281(7) 0.0496(4) Uani 1 1 d . . .
C8 C 0.3552(2) 0.17261(14) 0.12484(7) 0.0493(4) Uani 1 1 d . . .
C40 C 1.22325(18) -0.46551(13) 0.45381(8) 0.0475(4) Uani 1 1 d . . .
C38 C 1.1896(2) -0.41816(14) 0.56525(8) 0.0568(5) Uani 1 1 d . . .
H38B H 1.2532 -0.4884 0.5713 0.068 Uiso 1 1 calc R . .
H38A H 1.0943 -0.4257 0.5898 0.068 Uiso 1 1 calc R . .
C43 C 0.9280(2) -0.28266(15) 0.25284(8) 0.0541(4) Uani 1 1 d . . .
C6 C 0.5069(2) 0.11872(15) 0.12016(8) 0.0558(4) Uani 1 1 d . . .
C36 C 0.9401(2) -0.24463(15) 0.51108(8) 0.0602(5) Uani 1 1 d . . .
H36B H 0.9860 -0.1717 0.5084 0.090 Uiso 1 1 calc R . .
H36C H 0.9303 -0.2721 0.5523 0.090 Uiso 1 1 calc R . .
H36A H 0.8395 -0.2364 0.4950 0.090 Uiso 1 1 calc R . .
C11 C -0.0426(2) 0.23724(15) 0.20186(8) 0.0553(4) Uani 1 1 d . . .
C41 C 1.3514(2) -0.55662(16) 0.45636(10) 0.0701(6) Uani 1 1 d . . .
H41A H 1.3330 -0.6152 0.4297 0.105 Uiso 1 1 calc R . .
H41C H 1.3554 -0.5896 0.4966 0.105 Uiso 1 1 calc R . .
H41B H 1.4481 -0.5236 0.4445 0.105 Uiso 1 1 calc R . .
C16 C -0.0796(2) 0.34199(15) 0.11586(8) 0.0583(5) Uani 1 1 d . . .
C45 C 1.0098(2) -0.33999(17) 0.20733(8) 0.0638(5) Uani 1 1 d . B .
C3 C 0.5758(2) 0.15712(16) 0.06585(8) 0.0608(5) Uani 1 1 d . . .
C13 C -0.1494(2) 0.30897(16) 0.17200(9) 0.0608(5) Uani 1 1 d . . .
C46 C 1.1193(2) -0.41682(17) 0.23388(9) 0.0639(5) Uani 1 1 d . . .
C39 C 1.2739(2) -0.31962(16) 0.58619(9) 0.0682(5) Uani 1 1 d . . .
H39B H 1.3603 -0.3042 0.5586 0.102 Uiso 1 1 calc R . .
H39C H 1.3104 -0.3394 0.6253 0.102 Uiso 1 1 calc R . .
H39A H 1.2045 -0.2527 0.5880 0.102 Uiso 1 1 calc R . .
C12 C -0.0708(2) 0.18597(19) 0.26440(9) 0.0787(6) Uani 1 1 d . . .
H12A H -0.0600 0.1039 0.2639 0.118 Uiso 1 1 calc R . .
H12B H -0.1736 0.2087 0.2793 0.118 Uiso 1 1 calc R . .
H12C H 0.0031 0.2125 0.2900 0.118 Uiso 1 1 calc R . .
C2 C 0.4677(2) 0.23265(16) 0.03787(8) 0.0617(5) Uani 1 1 d . . .
C44 C 0.8007(2) -0.19369(18) 0.24311(9) 0.0765(6) Uani 1 1 d . . .
H44A H 0.7888 -0.1799 0.2009 0.115 Uiso 1 1 calc R . .
H44C H 0.8253 -0.1239 0.2601 0.115 Uiso 1 1 calc R . .
H44B H 0.7058 -0.2198 0.2621 0.115 Uiso 1 1 calc R . .
B1 B 0.1872(3) 0.31508(18) 0.05827(8) 0.0560(5) Uani 1 1 d . . .
C14 C -0.3068(2) 0.35061(19) 0.19589(10) 0.0792(6) Uani 1 1 d . . .
H14B H -0.3510 0.2907 0.2222 0.095 Uiso 1 1 calc R . .
H14A H -0.3735 0.3658 0.1627 0.095 Uiso 1 1 calc R . .
C4 C 0.7350(2) 0.12158(18) 0.03990(10) 0.0781(6) Uani 1 1 d . . .
H4B H 0.8045 0.1083 0.0723 0.094 Uiso 1 1 calc R . .
H4A H 0.7732 0.1838 0.0137 0.094 Uiso 1 1 calc R . .
C7 C 0.5838(2) 0.03479(18) 0.16375(9) 0.0771(6) Uani 1 1 d . . .
H7C H 0.5896 0.0695 0.2014 0.116 Uiso 1 1 calc R . .
H7B H 0.6863 0.0133 0.1481 0.116 Uiso 1 1 calc R . .
H7A H 0.5245 -0.0321 0.1697 0.116 Uiso 1 1 calc R . .
C17 C -0.1489(2) 0.41810(17) 0.06741(9) 0.0770(6) Uani 1 1 d . . .
H17C H -0.1247 0.4959 0.0723 0.116 Uiso 1 1 calc R . .
H17B H -0.2592 0.4127 0.0698 0.116 Uiso 1 1 calc R . .
H17A H -0.1073 0.3946 0.0290 0.116 Uiso 1 1 calc R . .
C1 C 0.4875(3) 0.2973(2) -0.02177(9) 0.0906(7) Uani 1 1 d . . .
H1A H 0.3999 0.2875 -0.0449 0.136 Uiso 1 1 calc R . .
H1B H 0.5801 0.2684 -0.0429 0.136 Uiso 1 1 calc R . .
H1C H 0.4953 0.3772 -0.0156 0.136 Uiso 1 1 calc R . .
C47 C 1.2328(3) -0.4984(2) 0.20328(10) 0.0992(8) Uani 1 1 d . . .
H47A H 1.1955 -0.5158 0.1654 0.149 Uiso 1 1 calc R . .
H47C H 1.2450 -0.5677 0.2280 0.149 Uiso 1 1 calc R . .
H47B H 1.3308 -0.4642 0.1967 0.149 Uiso 1 1 calc R . .
C5 C 0.7372(3) 0.0146(2) 0.00491(13) 0.1138(9) Uani 1 1 d . . .
H5A H 0.6711 0.0278 -0.0280 0.171 Uiso 1 1 calc R . .
H5B H 0.7007 -0.0477 0.0307 0.171 Uiso 1 1 calc R . .
H5C H 0.8410 -0.0044 -0.0102 0.171 Uiso 1 1 calc R . .
C15 C -0.3032(3) 0.4591(2) 0.23043(13) 0.1121(9) Uani 1 1 d . . .
H15A H -0.2805 0.5227 0.2029 0.168 Uiso 1 1 calc R . .
H15B H -0.2246 0.4489 0.2591 0.168 Uiso 1 1 calc R . .
H15C H -0.4021 0.4740 0.2510 0.168 Uiso 1 1 calc R . .
C29 C 0.68025(17) -0.23793(13) 0.38400(6) 0.0396(4) Uani 1 1 d . . .
H29 H 0.6587 -0.3134 0.3784 0.048 Uiso 1 1 calc R . .
B2 B 1.2097(2) -0.47567(18) 0.33952(10) 0.0564(5) Uani 1 1 d . . .
C48 C 0.9884(3) -0.3225(2) 0.14095(9) 0.0859(7) Uani 1 1 d . . .
H48A H 0.8784 -0.3163 0.1346 0.103 Uiso 1 1 calc R A 1
H48B H 1.0324 -0.3896 0.1212 0.103 Uiso 1 1 calc R A 1
C49B C 1.142(7) -0.277(6) 0.1134(14) 0.125(3) Uani 0.109(18) 1 d PU B 2
H49B H 1.1636 -0.3057 0.0744 0.188 Uiso 0.109(18) 1 calc PR B 2
H49C H 1.2242 -0.3010 0.1388 0.188 Uiso 0.109(18) 1 calc PR B 2
H49A H 1.1325 -0.1943 0.1100 0.188 Uiso 0.109(18) 1 calc PR B 2
C49A C 1.0624(12) -0.2168(8) 0.11181(15) 0.125(3) Uani 0.891(18) 1 d PU B 1
H49E H 1.0487 -0.2131 0.0694 0.188 Uiso 0.891(18) 1 calc PR B 1
H49F H 1.1710 -0.2213 0.1186 0.188 Uiso 0.891(18) 1 calc PR B 1
H49D H 1.0142 -0.1493 0.1290 0.188 Uiso 0.891(18) 1 calc PR B 1

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
N4 0.0429(8) 0.0451(8) 0.0346(7) -0.0084(6) -0.0035(5) 0.0072(6)
N6 0.0324(7) 0.0362(7) 0.0657(9) -0.0135(6) -0.0003(6) 0.0022(6)
N3 0.0330(7) 0.0481(8) 0.0377(7) 0.0044(6) 0.0040(5) 0.0006(6)
C22 0.0347(8) 0.0357(9) 0.0375(8) -0.0041(6) -0.0023(6) 0.0039(7)
C27 0.0377(8) 0.0372(9) 0.0286(7) -0.0029(6) -0.0008(6) 0.0038(7)
C34 0.0313(8) 0.0322(8) 0.0569(10) -0.0085(7) 0.0061(7) -0.0012(7)
F1 0.1009(9) 0.0571(7) 0.0663(7) 0.0136(5) 0.0039(6) 0.0021(6)
N5 0.0449(8) 0.0533(9) 0.0635(10) -0.0239(7) 0.0050(7) -0.0021(7)
C28 0.0360(8) 0.0345(8) 0.0335(8) 0.0042(6) 0.0009(6) -0.0002(7)
C32 0.0435(9) 0.0314(8) 0.0479(9) -0.0060(7) -0.0023(7) -0.0038(7)
C30 0.0364(9) 0.0374(9) 0.0450(9) -0.0015(7) 0.0039(7) 0.0020(7)
C31 0.0340(8) 0.0413(10) 0.0542(10) -0.0027(7) 0.0025(7) -0.0041(7)
C23 0.0438(9) 0.0350(9) 0.0467(9) -0.0001(7) -0.0063(7) -0.0019(7)
C33 0.0342(8) 0.0322(8) 0.0553(10) -0.0062(7) 0.0072(7) -0.0046(7)
C21 0.0299(8) 0.0391(9) 0.0372(8) -0.0004(6) 0.0019(6) 0.0005(7)
F3 0.1138(9) 0.0479(7) 0.1018(9) -0.0335(6) -0.0129(7) 0.0126(6)
F4 0.0429(6) 0.1230(10) 0.0953(8) -0.0352(7) 0.0122(5) 0.0091(6)
F2 0.1041(9) 0.1110(9) 0.0435(6) -0.0130(6) -0.0242(6) 0.0163(7)
N1 0.0585(9) 0.0513(8) 0.0427(8) 0.0027(6) -0.0136(7) 0.0046(7)
C24 0.0478(9) 0.0368(9) 0.0454(9) -0.0099(7) -0.0084(7) 0.0083(7)
C20 0.0452(9) 0.0426(9) 0.0503(10) 0.0013(7) -0.0066(7) -0.0105(7)
C9 0.0538(10) 0.0452(9) 0.0372(9) -0.0015(7) -0.0077(7) -0.0005(8)
C42 0.0371(9) 0.0422(9) 0.0594(11) -0.0108(8) 0.0049(7) -0.0042(7)
C35 0.0369(9) 0.0341(9) 0.0587(10) -0.0044(7) 0.0061(7) -0.0036(7)
C19 0.0572(10) 0.0521(11) 0.0428(9) -0.0049(8) -0.0123(8) -0.0111(8)
C37 0.0393(9) 0.0319(9) 0.0632(11) -0.0034(7) -0.0013(8) -0.0063(7)
N2 0.0667(10) 0.0584(9) 0.0354(7) 0.0022(6) -0.0011(7) 0.0034(7)
C18 0.0454(9) 0.0459(10) 0.0403(9) 0.0023(7) -0.0062(7) -0.0002(8)
C26 0.0390(9) 0.0399(9) 0.0453(9) 0.0080(7) 0.0023(7) -0.0044(7)
C25 0.0434(9) 0.0617(11) 0.0358(9) -0.0025(8) 0.0050(7) 0.0103(8)
C10 0.0557(11) 0.0521(10) 0.0408(9) 0.0031(8) -0.0091(8) 0.0003(8)
C8 0.0590(11) 0.0480(10) 0.0405(9) 0.0015(7) -0.0059(8) 0.0011(8)
C40 0.0353(9) 0.0339(9) 0.0747(12) -0.0099(8) -0.0076(8) -0.0042(7)
C38 0.0532(11) 0.0455(10) 0.0717(12) 0.0015(9) -0.0067(9) -0.0048(8)
C43 0.0510(10) 0.0555(11) 0.0569(11) -0.0084(9) 0.0010(8) -0.0110(9)
C6 0.0596(12) 0.0537(11) 0.0533(11) -0.0015(8) -0.0026(9) 0.0016(9)
C36 0.0580(11) 0.0615(12) 0.0581(11) -0.0071(9) 0.0112(8) 0.0115(9)
C11 0.0531(11) 0.0589(11) 0.0529(10) 0.0027(8) -0.0024(8) -0.0005(9)
C41 0.0547(12) 0.0552(12) 0.1027(16) -0.0234(11) -0.0219(10) 0.0134(9)
C16 0.0596(12) 0.0539(11) 0.0627(12) -0.0025(9) -0.0211(9) 0.0027(9)
C45 0.0601(12) 0.0773(13) 0.0571(12) -0.0231(10) 0.0007(9) -0.0142(11)
C3 0.0628(12) 0.0609(12) 0.0576(11) -0.0051(9) 0.0059(9) -0.0009(10)
C13 0.0532(11) 0.0595(12) 0.0696(13) -0.0008(9) -0.0082(9) -0.0006(9)
C46 0.0562(12) 0.0730(13) 0.0656(13) -0.0332(10) 0.0038(9) -0.0084(10)
C39 0.0670(13) 0.0571(12) 0.0829(14) -0.0143(10) -0.0108(10) -0.0065(10)
C12 0.0678(13) 0.0972(16) 0.0654(13) 0.0145(11) 0.0139(10) 0.0067(12)
C2 0.0756(13) 0.0630(12) 0.0453(10) -0.0017(9) 0.0053(9) -0.0043(10)
C44 0.0861(15) 0.0815(15) 0.0594(12) 0.0044(10) -0.0065(10) 0.0105(12)
B1 0.0775(15) 0.0555(13) 0.0347(11) 0.0021(9) -0.0118(10) 0.0041(11)
C14 0.0502(12) 0.0819(15) 0.1033(17) 0.0060(13) -0.0035(11) 0.0045(11)
C4 0.0717(14) 0.0824(15) 0.0780(14) -0.0077(12) 0.0161(11) -0.0041(11)
C7 0.0639(13) 0.0820(14) 0.0806(14) 0.0133(11) -0.0024(10) 0.0176(11)
C17 0.0799(14) 0.0726(14) 0.0791(14) 0.0074(11) -0.0333(11) 0.0097(11)
C1 0.1066(18) 0.1067(18) 0.0530(12) 0.0164(12) 0.0152(11) -0.0006(14)
C47 0.0899(17) 0.122(2) 0.0885(16) -0.0614(15) 0.0051(13) 0.0165(15)
C5 0.0918(18) 0.104(2) 0.145(2) -0.0482(18) 0.0322(16) -0.0023(15)
C15 0.0740(17) 0.105(2) 0.155(3) -0.0313(18) 0.0252(15) 0.0072(15)
C29 0.0387(9) 0.0321(8) 0.0475(9) 0.0010(7) 0.0008(7) -0.0028(7)
B2 0.0406(12) 0.0484(13) 0.0813(15) -0.0257(11) 0.0010(10) 0.0058(9)
C48 0.0887(16) 0.1112(18) 0.0626(14) -0.0328(13) -0.0043(11) -0.0206(14)
C49B 0.141(5) 0.193(6) 0.0493(14) -0.003(2) -0.004(2) -0.076(5)
C49A 0.141(5) 0.193(6) 0.0493(14) -0.003(2) -0.004(2) -0.076(5)

_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
N4 C27 1.4331(18) . ?
N4 C25 1.4612(19) . ?
N4 C24 1.4718(18) . ?
N6 C40 1.347(2) . ?
N6 C34 1.3971(18) . ?
N6 B2 1.536(2) . ?
N3 C21 1.4329(17) . ?
N3 C25 1.4562(19) . ?
N3 C26 1.4671(18) . ?
C22 C23 1.3860(19) . ?
C22 C21 1.396(2) . ?
C22 C24 1.514(2) . ?
C27 C28 1.392(2) . ?
C27 C32 1.395(2) . ?
C34 C33 1.397(2) . ?
C34 C35 1.420(2) . ?
F1 B1 1.397(2) . ?
N5 C46 1.343(2) . ?
N5 C42 1.400(2) . ?
N5 B2 1.539(3) . ?
C28 C29 1.387(2) . ?
C28 C26 1.5153(19) . ?
C32 C31 1.372(2) . ?
C32 H32 0.9300 . ?
C30 C29 1.386(2) . ?
C30 C31 1.392(2) . ?
C30 C33 1.491(2) . ?
C31 H31 0.9300 . ?
C23 C18 1.383(2) . ?
C23 H23 0.9300 . ?
C33 C42 1.394(2) . ?
C21 C20 1.389(2) . ?
F3 B2 1.388(2) . ?
F4 B2 1.391(2) . ?
F2 B1 1.379(2) . ?
N1 C16 1.349(2) . ?
N1 C10 1.3998(19) . ?
N1 B1 1.542(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 C19 1.374(2) . ?
C20 H20 0.9300 . ?
C9 C8 1.394(2) . ?
C9 C10 1.398(2) . ?
C9 C18 1.494(2) . ?
C42 C43 1.424(2) . ?
C35 C37 1.388(2) . ?
C35 C36 1.498(2) . ?
C19 C18 1.386(2) . ?
C19 H19 0.9300 . ?
C37 C40 1.394(2) . ?
C37 C38 1.499(2) . ?
N2 C2 1.349(2) . ?
N2 C8 1.4004(19) . ?
N2 B1 1.537(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25A 0.9700 . ?
C10 C11 1.421(2) . ?
C8 C6 1.425(2) . ?
C40 C41 1.495(2) . ?
C38 C39 1.511(2) . ?
C38 H38B 0.9700 . ?
C38 H38A 0.9700 . ?
C43 C45 1.386(2) . ?
C43 C44 1.489(3) . ?
C6 C3 1.384(2) . ?
C6 C7 1.500(2) . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 H36A 0.9600 . ?
C11 C13 1.388(2) . ?
C11 C12 1.502(2) . ?
C41 H41A 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H41B 0.9600 . ?
C16 C13 1.404(3) . ?
C16 C17 1.495(2) . ?
C45 C46 1.403(3) . ?
C45 C48 1.508(3) . ?
C3 C2 1.400(3) . ?
C3 C4 1.508(3) . ?
C13 C14 1.499(3) . ?
C46 C47 1.493(3) . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39A 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2 C1 1.501(2) . ?
C44 H44A 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H44B 0.9600 . ?
C14 C15 1.525(3) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C4 C5 1.512(3) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C7 H7C 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7A 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17A 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29 0.9300 . ?
C48 C49A 1.523(5) . ?
C48 C49B 1.54(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C49B H49A 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C49A H49D 0.9600 . ?

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
C27 N4 C25 110.34(12) . . ?
C27 N4 C24 113.80(11) . . ?
C25 N4 C24 106.67(11) . . ?
C40 N6 C34 107.85(13) . . ?
C40 N6 B2 126.40(14) . . ?
C34 N6 B2 125.74(14) . . ?
C21 N3 C25 111.04(12) . . ?
C21 N3 C26 113.53(11) . . ?
C25 N3 C26 107.31(11) . . ?
C23 C22 C21 119.14(13) . . ?
C23 C22 C24 120.56(13) . . ?
C21 C22 C24 120.25(12) . . ?
C28 C27 C32 119.04(13) . . ?
C28 C27 N4 121.80(12) . . ?
C32 C27 N4 119.15(13) . . ?
C33 C34 N6 119.74(14) . . ?
C33 C34 C35 132.67(14) . . ?
N6 C34 C35 107.57(13) . . ?
C46 N5 C42 108.05(15) . . ?
C46 N5 B2 126.72(15) . . ?
C42 N5 B2 125.22(14) . . ?
C29 C28 C27 119.01(13) . . ?
C29 C28 C26 120.19(13) . . ?
C27 C28 C26 120.71(13) . . ?
C31 C32 C27 121.33(14) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C29 C30 C31 118.61(14) . . ?
C29 C30 C33 120.22(13) . . ?
C31 C30 C33 121.16(13) . . ?
C32 C31 C30 120.06(14) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C18 C23 C22 121.54(14) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C42 C33 C34 121.74(14) . . ?
C42 C33 C30 118.77(14) . . ?
C34 C33 C30 119.49(13) . . ?
C20 C21 C22 119.17(13) . . ?
C20 C21 N3 119.45(13) . . ?
C22 C21 N3 121.34(12) . . ?
C16 N1 C10 107.89(14) . . ?
C16 N1 B1 126.98(14) . . ?
C10 N1 B1 124.92(14) . . ?
N4 C24 C22 111.62(12) . . ?
N4 C24 H24A 109.3 . . ?
C22 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C22 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C19 C20 C21 120.52(14) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C8 C9 C10 122.06(14) . . ?
C8 C9 C18 119.48(14) . . ?
C10 C9 C18 118.45(14) . . ?
C33 C42 N5 120.08(15) . . ?
C33 C42 C43 131.99(15) . . ?
N5 C42 C43 107.80(14) . . ?
C37 C35 C34 107.11(14) . . ?
C37 C35 C36 124.20(15) . . ?
C34 C35 C36 128.67(14) . . ?
C20 C19 C18 120.84(14) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C35 C37 C40 107.19(15) . . ?
C35 C37 C38 126.81(15) . . ?
C40 C37 C38 125.99(15) . . ?
C2 N2 C8 107.56(14) . . ?
C2 N2 B1 127.10(14) . . ?
C8 N2 B1 125.33(14) . . ?
C23 C18 C19 118.48(13) . . ?
C23 C18 C9 120.45(14) . . ?
C19 C18 C9 121.06(13) . . ?
N3 C26 C28 110.63(12) . . ?
N3 C26 H26A 109.5 . . ?
C28 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N3 C25 N4 111.55(11) . . ?
N3 C25 H25B 109.3 . . ?
N4 C25 H25B 109.3 . . ?
N3 C25 H25A 109.3 . . ?
N4 C25 H25A 109.3 . . ?
H25B C25 H25A 108.0 . . ?
C9 C10 N1 119.94(15) . . ?
C9 C10 C11 132.20(15) . . ?
N1 C10 C11 107.84(14) . . ?
C9 C8 N2 119.81(15) . . ?
C9 C8 C6 132.51(15) . . ?
N2 C8 C6 107.69(14) . . ?
N6 C40 C37 110.28(14) . . ?
N6 C40 C41 121.20(15) . . ?
C37 C40 C41 128.52(16) . . ?
C37 C38 C39 113.70(14) . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
H38B C38 H38A 107.7 . . ?
C45 C43 C42 106.54(16) . . ?
C45 C43 C44 124.39(17) . . ?
C42 C43 C44 129.06(16) . . ?
C3 C6 C8 107.13(15) . . ?
C3 C6 C7 124.18(17) . . ?
C8 C6 C7 128.69(16) . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
C13 C11 C10 106.96(15) . . ?
C13 C11 C12 124.15(17) . . ?
C10 C11 C12 128.88(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
N1 C16 C13 109.89(15) . . ?
N1 C16 C17 122.60(18) . . ?
C13 C16 C17 127.51(18) . . ?
C43 C45 C46 107.77(17) . . ?
C43 C45 C48 126.70(19) . . ?
C46 C45 C48 125.52(18) . . ?
C6 C3 C2 107.24(16) . . ?
C6 C3 C4 126.93(18) . . ?
C2 C3 C4 125.79(18) . . ?
C11 C13 C16 107.42(17) . . ?
C11 C13 C14 127.02(18) . . ?
C16 C13 C14 125.45(17) . . ?
N5 C46 C45 109.83(16) . . ?
N5 C46 C47 122.53(19) . . ?
C45 C46 C47 127.64(19) . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C2 C3 110.38(16) . . ?
N2 C2 C1 121.94(18) . . ?
C3 C2 C1 127.68(19) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
F2 B1 F1 108.95(14) . . ?
F2 B1 N2 110.32(15) . . ?
F1 B1 N2 109.68(16) . . ?
F2 B1 N1 110.75(16) . . ?
F1 B1 N1 109.36(15) . . ?
N2 B1 N1 107.77(13) . . ?
C13 C14 C15 112.75(17) . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
H14B C14 H14A 107.8 . . ?
C3 C4 C5 113.05(18) . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
H4B C4 H4A 107.8 . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47C C47 H47B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C29 C28 121.87(14) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
F3 B2 F4 109.17(15) . . ?
F3 B2 N6 110.45(17) . . ?
F4 B2 N6 109.32(14) . . ?
F3 B2 N5 110.33(14) . . ?
F4 B2 N5 110.18(17) . . ?
N6 B2 N5 107.38(14) . . ?
C45 C48 C49A 114.02(19) . . ?
C45 C48 C49B 105.5(14) . . ?
C49A C48 C49B 36(3) . . ?
C45 C48 H48A 108.7 . . ?
C49A C48 H48A 108.7 . . ?
C49B C48 H48A 140.0 . . ?
C45 C48 H48B 108.7 . . ?
C49A C48 H48B 108.7 . . ?
C49B C48 H48B 79.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49B H49B 109.5 . . ?
C48 C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C48 C49B H49A 109.5 . . ?
H49B C49B H49A 109.5 . . ?
H49C C49B H49A 109.5 . . ?
C48 C49A H49E 109.5 . . ?
C48 C49A H49F 109.5 . . ?
C48 C49A H49D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 N4 C27 C28 11.49(17) . . . . ?
C24 N4 C27 C28 -108.38(14) . . . . ?
C25 N4 C27 C32 -167.19(12) . . . . ?
C24 N4 C27 C32 72.94(15) . . . . ?
C40 N6 C34 C33 -178.52(12) . . . . ?
B2 N6 C34 C33 2.3(2) . . . . ?
C40 N6 C34 C35 0.17(16) . . . . ?
B2 N6 C34 C35 -179.00(14) . . . . ?
C32 C27 C28 C29 3.41(19) . . . . ?
N4 C27 C28 C29 -175.28(12) . . . . ?
C32 C27 C28 C26 -173.07(13) . . . . ?
N4 C27 C28 C26 8.24(19) . . . . ?
C28 C27 C32 C31 -2.7(2) . . . . ?
N4 C27 C32 C31 176.00(13) . . . . ?
C27 C32 C31 C30 0.3(2) . . . . ?
C29 C30 C31 C32 1.3(2) . . . . ?
C33 C30 C31 C32 -179.82(14) . . . . ?
C21 C22 C23 C18 -3.3(2) . . . . ?
C24 C22 C23 C18 174.11(14) . . . . ?
N6 C34 C33 C42 -2.7(2) . . . . ?
C35 C34 C33 C42 179.00(15) . . . . ?
N6 C34 C33 C30 177.22(13) . . . . ?
C35 C34 C33 C30 -1.1(2) . . . . ?
C29 C30 C33 C42 78.58(18) . . . . ?
C31 C30 C33 C42 -100.26(17) . . . . ?
C29 C30 C33 C34 -101.34(16) . . . . ?
C31 C30 C33 C34 79.82(18) . . . . ?
C23 C22 C21 C20 6.0(2) . . . . ?
C24 C22 C21 C20 -171.41(13) . . . . ?
C23 C22 C21 N3 -171.70(13) . . . . ?
C24 C22 C21 N3 10.9(2) . . . . ?
C25 N3 C21 C20 -167.70(13) . . . . ?
C26 N3 C21 C20 71.29(16) . . . . ?
C25 N3 C21 C22 10.03(18) . . . . ?
C26 N3 C21 C22 -110.98(15) . . . . ?
C27 N4 C24 C22 74.56(15) . . . . ?
C25 N4 C24 C22 -47.36(15) . . . . ?
C23 C22 C24 N4 -168.18(13) . . . . ?
C21 C22 C24 N4 9.24(19) . . . . ?
C22 C21 C20 C19 -3.8(2) . . . . ?
N3 C21 C20 C19 174.01(14) . . . . ?
C34 C33 C42 N5 0.4(2) . . . . ?
C30 C33 C42 N5 -179.50(12) . . . . ?
C34 C33 C42 C43 -174.84(15) . . . . ?
C30 C33 C42 C43 5.2(2) . . . . ?
C46 N5 C42 C33 -176.42(14) . . . . ?
B2 N5 C42 C33 2.4(2) . . . . ?
C46 N5 C42 C43 -0.12(17) . . . . ?
B2 N5 C42 C43 178.74(14) . . . . ?
C33 C34 C35 C37 178.19(14) . . . . ?
N6 C34 C35 C37 -0.27(16) . . . . ?
C33 C34 C35 C36 -3.1(3) . . . . ?
N6 C34 C35 C36 178.41(14) . . . . ?
C21 C20 C19 C18 -1.4(2) . . . . ?
C34 C35 C37 C40 0.26(16) . . . . ?
C36 C35 C37 C40 -178.49(14) . . . . ?
C34 C35 C37 C38 179.54(14) . . . . ?
C36 C35 C37 C38 0.8(2) . . . . ?
C22 C23 C18 C19 -1.7(2) . . . . ?
C22 C23 C18 C9 177.36(14) . . . . ?
C20 C19 C18 C23 4.1(2) . . . . ?
C20 C19 C18 C9 -174.99(15) . . . . ?
C8 C9 C18 C23 84.2(2) . . . . ?
C10 C9 C18 C23 -94.77(18) . . . . ?
C8 C9 C18 C19 -96.68(19) . . . . ?
C10 C9 C18 C19 84.3(2) . . . . ?
C21 N3 C26 C28 74.66(15) . . . . ?
C25 N3 C26 C28 -48.43(15) . . . . ?
C29 C28 C26 N3 -165.15(12) . . . . ?
C27 C28 C26 N3 11.29(18) . . . . ?
C21 N3 C25 N4 -52.00(16) . . . . ?
C26 N3 C25 N4 72.60(15) . . . . ?
C27 N4 C25 N3 -51.99(15) . . . . ?
C24 N4 C25 N3 72.09(15) . . . . ?
C8 C9 C10 N1 1.0(2) . . . . ?
C18 C9 C10 N1 179.95(13) . . . . ?
C8 C9 C10 C11 -177.31(17) . . . . ?
C18 C9 C10 C11 1.7(3) . . . . ?
C16 N1 C10 C9 -179.54(14) . . . . ?
B1 N1 C10 C9 -4.5(2) . . . . ?
C16 N1 C10 C11 -0.88(18) . . . . ?
B1 N1 C10 C11 174.12(15) . . . . ?
C10 C9 C8 N2 1.7(2) . . . . ?
C18 C9 C8 N2 -177.31(13) . . . . ?
C10 C9 C8 C6 -178.21(16) . . . . ?
C18 C9 C8 C6 2.8(3) . . . . ?
C2 N2 C8 C9 179.69(15) . . . . ?
B1 N2 C8 C9 -0.9(2) . . . . ?
C2 N2 C8 C6 -0.41(18) . . . . ?
B1 N2 C8 C6 179.01(15) . . . . ?
C34 N6 C40 C37 -0.01(16) . . . . ?
B2 N6 C40 C37 179.15(14) . . . . ?
C34 N6 C40 C41 -179.50(14) . . . . ?
B2 N6 C40 C41 -0.3(2) . . . . ?
C35 C37 C40 N6 -0.16(17) . . . . ?
C38 C37 C40 N6 -179.45(14) . . . . ?
C35 C37 C40 C41 179.28(16) . . . . ?
C38 C37 C40 C41 0.0(3) . . . . ?
C35 C37 C38 C39 -71.8(2) . . . . ?
C40 C37 C38 C39 107.40(19) . . . . ?
C33 C42 C43 C45 175.61(16) . . . . ?
N5 C42 C43 C45 -0.08(17) . . . . ?
C33 C42 C43 C44 -4.3(3) . . . . ?
N5 C42 C43 C44 -179.98(17) . . . . ?
C9 C8 C6 C3 -179.72(17) . . . . ?
N2 C8 C6 C3 0.40(19) . . . . ?
C9 C8 C6 C7 0.9(3) . . . . ?
N2 C8 C6 C7 -178.99(17) . . . . ?
C9 C10 C11 C13 179.27(17) . . . . ?
N1 C10 C11 C13 0.84(19) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
N1 C10 C11 C12 -177.67(18) . . . . ?
C10 N1 C16 C13 0.58(19) . . . . ?
B1 N1 C16 C13 -174.28(16) . . . . ?
C10 N1 C16 C17 -178.95(16) . . . . ?
B1 N1 C16 C17 6.2(3) . . . . ?
C42 C43 C45 C46 0.25(19) . . . . ?
C44 C43 C45 C46 -179.85(17) . . . . ?
C42 C43 C45 C48 -178.77(17) . . . . ?
C44 C43 C45 C48 1.1(3) . . . . ?
C8 C6 C3 C2 -0.2(2) . . . . ?
C7 C6 C3 C2 179.19(17) . . . . ?
C8 C6 C3 C4 -178.04(17) . . . . ?
C7 C6 C3 C4 1.4(3) . . . . ?
C10 C11 C13 C16 -0.5(2) . . . . ?
C12 C11 C13 C16 178.12(18) . . . . ?
C10 C11 C13 C14 -176.91(17) . . . . ?
C12 C11 C13 C14 1.7(3) . . . . ?
N1 C16 C13 C11 -0.1(2) . . . . ?
C17 C16 C13 C11 179.45(17) . . . . ?
N1 C16 C13 C14 176.44(16) . . . . ?
C17 C16 C13 C14 -4.1(3) . . . . ?
C42 N5 C46 C45 0.28(19) . . . . ?
B2 N5 C46 C45 -178.56(15) . . . . ?
C42 N5 C46 C47 -179.23(17) . . . . ?
B2 N5 C46 C47 1.9(3) . . . . ?
C43 C45 C46 N5 -0.3(2) . . . . ?
C48 C45 C46 N5 178.70(16) . . . . ?
C43 C45 C46 C47 179.15(19) . . . . ?
C48 C45 C46 C47 -1.8(3) . . . . ?
C8 N2 C2 C3 0.3(2) . . . . ?
B1 N2 C2 C3 -179.14(15) . . . . ?
C8 N2 C2 C1 -179.41(17) . . . . ?
B1 N2 C2 C1 1.2(3) . . . . ?
C6 C3 C2 N2 0.0(2) . . . . ?
C4 C3 C2 N2 177.81(17) . . . . ?
C6 C3 C2 C1 179.6(2) . . . . ?
C4 C3 C2 C1 -2.5(3) . . . . ?
C2 N2 B1 F2 56.3(2) . . . . ?
C8 N2 B1 F2 -123.06(17) . . . . ?
C2 N2 B1 F1 -63.8(2) . . . . ?
C8 N2 B1 F1 116.93(17) . . . . ?
C2 N2 B1 N1 177.28(15) . . . . ?
C8 N2 B1 N1 -2.0(2) . . . . ?
C16 N1 B1 F2 -60.5(2) . . . . ?
C10 N1 B1 F2 125.50(16) . . . . ?
C16 N1 B1 F1 59.6(2) . . . . ?
C10 N1 B1 F1 -114.42(17) . . . . ?
C16 N1 B1 N2 178.79(14) . . . . ?
C10 N1 B1 N2 4.7(2) . . . . ?
C11 C13 C14 C15 86.5(3) . . . . ?
C16 C13 C14 C15 -89.3(2) . . . . ?
C6 C3 C4 C5 86.2(3) . . . . ?
C2 C3 C4 C5 -91.2(3) . . . . ?
C31 C30 C29 C28 -0.6(2) . . . . ?
C33 C30 C29 C28 -179.43(13) . . . . ?
C27 C28 C29 C30 -1.8(2) . . . . ?
C26 C28 C29 C30 174.68(13) . . . . ?
C40 N6 B2 F3 60.8(2) . . . . ?
C34 N6 B2 F3 -120.15(16) . . . . ?
C40 N6 B2 F4 -59.3(2) . . . . ?
C34 N6 B2 F4 119.72(16) . . . . ?
C40 N6 B2 N5 -178.81(13) . . . . ?
C34 N6 B2 N5 0.2(2) . . . . ?
C46 N5 B2 F3 -63.5(2) . . . . ?
C42 N5 B2 F3 117.84(17) . . . . ?
C46 N5 B2 F4 57.1(2) . . . . ?
C42 N5 B2 F4 -121.55(16) . . . . ?
C46 N5 B2 N6 176.07(15) . . . . ?
C42 N5 B2 N6 -2.6(2) . . . . ?
C43 C45 C48 C49A 78.3(6) . . . . ?
C46 C45 C48 C49A -100.6(6) . . . . ?
C43 C45 C48 C49B 116(3) . . . . ?
C46 C45 C48 C49B -63(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.029

# Attachment '- DFTMB.cif'

data_xihe03_lt140_0m
_database_code_depnum_ccdc_archive 'CCDC 826732'
#TrackingRef '- DFTMB.cif'

_audit_creation_date             2011-04-15
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C41 H40 B2 F4 N6'
_chemical_formula_sum            'C41 H40 B2 F4 N6'
_chemical_formula_weight         714.41
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.734(2)
_cell_length_b                   14.564(2)
_cell_length_c                   21.080(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.102(2)
_cell_angle_gamma                90.00
_cell_volume                     4106.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0421 before and 0.0377 after correction.
The Ratio of minimum to maximum transmission is 0.913358369099.
The \l/2 correction factor is Not present
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24948
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6080
_reflns_number_total             9264
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+2.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1972
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
F3 F 0.13871(12) 1.10582(11) 0.13456(8) 0.0460(4) Uani 1 1 d . . .
F4 F 0.16129(14) 1.10969(11) 0.24447(8) 0.0494(4) Uani 1 1 d . . .
F2 F -0.36383(13) 0.23180(12) -0.00988(8) 0.0500(4) Uani 1 1 d . . .
F1 F -0.31135(15) 0.15079(11) 0.08342(8) 0.0528(5) Uani 1 1 d . . .
N3 N 0.32532(16) 0.47408(14) 0.20452(10) 0.0337(5) Uani 1 1 d . . .
N2 N 0.08873(16) 0.97347(14) 0.18730(9) 0.0312(5) Uani 1 1 d . . .
N5 N -0.19399(17) 0.17698(14) 0.01631(9) 0.0342(5) Uani 1 1 d . . .
N6 N -0.24687(17) 0.30356(15) 0.07919(10) 0.0364(5) Uani 1 1 d . . .
N4 N 0.30033(17) 0.47317(14) 0.08714(10) 0.0359(5) Uani 1 1 d . . .
N1 N 0.26747(16) 1.01084(14) 0.19801(10) 0.0331(5) Uani 1 1 d . . .
C11 C 0.2111(2) 0.85237(17) 0.19824(11) 0.0313(5) Uani 1 1 d . . .
C12 C 0.11244(19) 0.88018(17) 0.19132(11) 0.0315(5) Uani 1 1 d . . .
C13 C 0.27940(19) 0.61802(17) 0.14312(11) 0.0323(5) Uani 1 1 d . . .
C14 C -0.1516(2) 0.34147(17) 0.08859(11) 0.0338(6) Uani 1 1 d . . .
C15 C 0.29236(18) 0.56837(16) 0.20095(11) 0.0300(5) Uani 1 1 d . . .
C16 C 0.27730(19) 0.61021(17) 0.25711(12) 0.0325(5) Uani 1 1 d . . .
H16 H 0.2860 0.5765 0.2955 0.039 Uiso 1 1 calc R . .
C17 C -0.0786(2) 0.29933(17) 0.06125(11) 0.0316(5) Uani 1 1 d . . .
C18 C 0.0202(2) 0.34288(16) 0.06904(11) 0.0338(6) Uani 1 1 d . . .
C19 C 0.2888(2) 0.91670(16) 0.20213(11) 0.0322(5) Uani 1 1 d . . .
C20 C 0.2495(2) 0.70149(17) 0.25660(12) 0.0335(6) Uani 1 1 d . . .
H20 H 0.2389 0.7286 0.2944 0.040 Uiso 1 1 calc R . .
C21 C 0.0471(2) 0.38573(18) 0.01586(12) 0.0370(6) Uani 1 1 d . . .
H21 H 0.0023 0.3854 -0.0245 0.044 Uiso 1 1 calc R . .
C22 C 0.0884(2) 0.34619(17) 0.12942(12) 0.0330(6) Uani 1 1 d . . .
H22 H 0.0730 0.3165 0.1649 0.040 Uiso 1 1 calc R . .
C23 C 0.2054(2) 0.43154(17) 0.08269(12) 0.0331(6) Uani 1 1 d . . .
C24 C -0.0998(2) 0.21824(17) 0.02516(11) 0.0339(6) Uani 1 1 d . . .
C25 C 0.1374(2) 0.42780(18) 0.02212(12) 0.0362(6) Uani 1 1 d . . .
H25 H 0.1541 0.4543 -0.0141 0.043 Uiso 1 1 calc R . .
C65 C 0.2456(2) 0.40696(17) 0.20507(12) 0.0338(6) Uani 1 1 d . . .
H65A H 0.2054 0.4280 0.2345 0.041 Uiso 1 1 calc R . .
H65B H 0.2755 0.3487 0.2213 0.041 Uiso 1 1 calc R . .
C C 0.2942(2) 0.57436(17) 0.08079(12) 0.0367(6) Uani 1 1 d . . .
HA H 0.2388 0.5907 0.0451 0.044 Uiso 1 1 calc R . .
HB H 0.3552 0.5977 0.0708 0.044 Uiso 1 1 calc R . .
C28 C -0.0380(2) 0.16042(18) -0.00391(11) 0.0363(6) Uani 1 1 d . . .
C29 C 0.2372(2) 0.75305(17) 0.19949(11) 0.0319(5) Uani 1 1 d . . .
C30 C -0.0126(2) 0.9808(2) 0.17472(11) 0.0367(6) Uani 1 1 d . . .
C31 C 0.3928(2) 0.90621(18) 0.20766(13) 0.0381(6) Uani 1 1 d . . .
C32 C 0.0685(2) 0.17199(19) -0.00758(13) 0.0411(6) Uani 1 1 d . . .
H32A H 0.0736 0.2210 -0.0371 0.062 Uiso 1 1 calc R . .
H32B H 0.0923 0.1161 -0.0229 0.062 Uiso 1 1 calc R . .
H32C H 0.1083 0.1863 0.0349 0.062 Uiso 1 1 calc R . .
C33 C 0.2522(2) 0.71067(16) 0.14327(12) 0.0321(5) Uani 1 1 d . . .
H33 H 0.2441 0.7446 0.1050 0.039 Uiso 1 1 calc R . .
C34 C -0.1918(2) 0.09762(18) -0.01632(12) 0.0402(6) Uani 1 1 d . . .
C35 C -0.1514(2) 0.42573(18) 0.12404(12) 0.0391(6) Uani 1 1 d . . .
C48 C 0.1783(2) 0.39264(16) 0.13746(12) 0.0332(6) Uani 1 1 d . . .
C36 C -0.0546(2) 0.8935(2) 0.17204(12) 0.0414(6) Uani 1 1 d . . .
H36 H -0.1226 0.8806 0.1647 0.050 Uiso 1 1 calc R . .
C37 C -0.3046(2) 0.3603(2) 0.10671(13) 0.0454(7) Uani 1 1 d . . .
C38 C 0.3530(2) 1.05674(19) 0.20069(13) 0.0414(6) Uani 1 1 d . . .
C39 C 0.0209(2) 0.82945(19) 0.18193(12) 0.0366(6) Uani 1 1 d . . .
C40 C 0.3682(2) 0.45154(19) 0.14892(13) 0.0400(6) Uani 1 1 d . . .
H40A H 0.4299 0.4855 0.1524 0.048 Uiso 1 1 calc R . .
H40B H 0.3841 0.3866 0.1501 0.048 Uiso 1 1 calc R . .
C41 C -0.0967(2) 0.08681(19) -0.02956(12) 0.0423(7) Uani 1 1 d . . .
H41 H -0.0767 0.0379 -0.0520 0.051 Uiso 1 1 calc R . .
C42 C -0.0682(2) 0.49247(18) 0.14641(13) 0.0441(7) Uani 1 1 d . . .
H42A H -0.0202 0.4667 0.1823 0.066 Uiso 1 1 calc R . .
H42B H -0.0944 0.5483 0.1600 0.066 Uiso 1 1 calc R . .
H42C H -0.0363 0.5053 0.1113 0.066 Uiso 1 1 calc R . .
B1 B 0.1633(2) 1.0537(2) 0.19109(13) 0.0344(6) Uani 1 1 d . . .
C44 C 0.4317(2) 0.9941(2) 0.20738(14) 0.0453(7) Uani 1 1 d . . .
H44 H 0.4987 1.0088 0.2110 0.054 Uiso 1 1 calc R . .
C45 C -0.0652(2) 1.0713(2) 0.16449(15) 0.0517(8) Uani 1 1 d . . .
H45A H -0.0337 1.1133 0.1980 0.077 Uiso 1 1 calc R . .
H45B H -0.1339 1.0632 0.1663 0.077 Uiso 1 1 calc R . .
H45C H -0.0618 1.0955 0.1227 0.077 Uiso 1 1 calc R . .
C46 C 0.4558(2) 0.8198(2) 0.21247(17) 0.0505(8) Uani 1 1 d . . .
H46A H 0.4331 0.7760 0.2399 0.076 Uiso 1 1 calc R . .
H46B H 0.5245 0.8347 0.2307 0.076 Uiso 1 1 calc R . .
H46C H 0.4496 0.7941 0.1698 0.076 Uiso 1 1 calc R . .
B2 B -0.2836(3) 0.2137(2) 0.04185(15) 0.0398(7) Uani 1 1 d . . .
C49 C -0.2447(2) 0.43513(19) 0.13432(13) 0.0449(7) Uani 1 1 d . . .
H49 H -0.2660 0.4838 0.1564 0.054 Uiso 1 1 calc R . .
C51 C -0.2784(3) 0.0341(2) -0.03366(15) 0.0523(8) Uani 1 1 d . . .
H51A H -0.2971 0.0140 0.0053 0.079 Uiso 1 1 calc R . .
H51B H -0.2604 -0.0182 -0.0563 0.079 Uiso 1 1 calc R . .
H51C H -0.3338 0.0653 -0.0612 0.079 Uiso 1 1 calc R . .
C56 C 0.0062(2) 0.7277(2) 0.17914(16) 0.0509(8) Uani 1 1 d . . .
H56A H 0.0258 0.7037 0.1415 0.076 Uiso 1 1 calc R . .
H56B H -0.0630 0.7139 0.1765 0.076 Uiso 1 1 calc R . .
H56C H 0.0464 0.7002 0.2177 0.076 Uiso 1 1 calc R . .
C50 C -0.4107(3) 0.3429(3) 0.10588(18) 0.0630(9) Uani 1 1 d . . .
H50A H -0.4522 0.3756 0.0703 0.095 Uiso 1 1 calc R . .
H50B H -0.4249 0.3634 0.1461 0.095 Uiso 1 1 calc R . .
H50C H -0.4241 0.2783 0.1007 0.095 Uiso 1 1 calc R . .
C55 C 0.3567(3) 1.1589(2) 0.1954(2) 0.0641(10) Uani 1 1 d . . .
H55A H 0.3320 1.1768 0.1508 0.096 Uiso 1 1 calc R . .
H55B H 0.4245 1.1795 0.2101 0.096 Uiso 1 1 calc R . .
H55C H 0.3160 1.1861 0.2218 0.096 Uiso 1 1 calc R . .

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
F3 0.0549(10) 0.0393(9) 0.0434(9) 0.0149(7) 0.0101(7) 0.0084(7)
F4 0.0697(12) 0.0349(8) 0.0443(9) -0.0131(7) 0.0146(8) 0.0013(8)
F2 0.0525(10) 0.0547(10) 0.0394(9) -0.0034(8) 0.0031(7) -0.0010(8)
F1 0.0813(13) 0.0412(9) 0.0406(9) 0.0007(7) 0.0240(8) -0.0075(9)
N3 0.0375(12) 0.0279(11) 0.0353(11) 0.0015(9) 0.0075(9) 0.0071(9)
N2 0.0379(12) 0.0314(11) 0.0248(10) -0.0007(8) 0.0084(8) 0.0066(9)
N5 0.0468(13) 0.0292(11) 0.0240(10) -0.0003(8) 0.0024(9) 0.0005(9)
N6 0.0472(13) 0.0334(12) 0.0280(10) -0.0005(9) 0.0075(9) 0.0054(10)
N4 0.0452(13) 0.0285(11) 0.0373(11) -0.0028(9) 0.0162(10) 0.0031(9)
N1 0.0414(13) 0.0237(10) 0.0322(11) -0.0012(8) 0.0042(9) -0.0011(9)
C11 0.0437(15) 0.0279(12) 0.0228(11) 0.0026(9) 0.0086(10) 0.0028(11)
C12 0.0412(14) 0.0278(12) 0.0253(11) 0.0025(9) 0.0069(10) 0.0028(11)
C13 0.0376(14) 0.0300(13) 0.0297(12) -0.0004(10) 0.0083(10) 0.0019(11)
C14 0.0516(16) 0.0275(12) 0.0232(11) 0.0001(9) 0.0104(11) 0.0044(11)
C15 0.0304(13) 0.0273(12) 0.0306(12) 0.0004(10) 0.0034(10) 0.0006(10)
C16 0.0410(14) 0.0290(12) 0.0270(11) 0.0055(10) 0.0070(10) 0.0020(11)
C17 0.0442(15) 0.0301(13) 0.0193(10) 0.0021(9) 0.0048(10) 0.0016(11)
C18 0.0512(16) 0.0260(12) 0.0242(11) -0.0010(9) 0.0084(11) 0.0020(11)
C19 0.0407(14) 0.0254(12) 0.0289(12) 0.0026(10) 0.0044(10) 0.0041(10)
C20 0.0453(15) 0.0301(13) 0.0249(11) -0.0011(10) 0.0075(10) 0.0012(11)
C21 0.0547(17) 0.0326(13) 0.0231(11) 0.0002(10) 0.0072(11) 0.0035(12)
C22 0.0450(15) 0.0280(12) 0.0265(11) 0.0038(10) 0.0093(10) 0.0045(11)
C23 0.0418(15) 0.0285(12) 0.0308(12) -0.0023(10) 0.0115(11) 0.0048(11)
C24 0.0506(16) 0.0273(12) 0.0221(11) 0.0027(9) 0.0050(10) 0.0071(11)
C25 0.0535(17) 0.0322(13) 0.0254(12) 0.0033(10) 0.0139(11) 0.0040(12)
C65 0.0438(15) 0.0258(12) 0.0303(12) 0.0040(10) 0.0052(11) 0.0032(11)
C 0.0487(16) 0.0307(13) 0.0349(13) 0.0016(11) 0.0180(12) 0.0027(12)
C28 0.0518(16) 0.0338(14) 0.0220(11) 0.0015(10) 0.0054(11) 0.0075(12)
C29 0.0392(14) 0.0270(12) 0.0292(12) 0.0025(10) 0.0072(10) 0.0003(10)
C30 0.0390(15) 0.0491(16) 0.0225(11) -0.0020(11) 0.0077(10) 0.0082(12)
C31 0.0391(15) 0.0357(14) 0.0365(13) 0.0016(11) 0.0027(11) 0.0034(12)
C32 0.0567(18) 0.0360(14) 0.0324(13) -0.0011(11) 0.0142(12) 0.0097(13)
C33 0.0421(15) 0.0258(12) 0.0282(12) 0.0060(9) 0.0076(10) 0.0019(11)
C34 0.0628(19) 0.0318(13) 0.0226(12) -0.0020(10) 0.0028(11) 0.0036(13)
C35 0.0639(19) 0.0283(13) 0.0248(12) -0.0017(10) 0.0098(12) 0.0069(12)
C48 0.0463(15) 0.0250(12) 0.0282(12) 0.0002(9) 0.0083(10) 0.0055(11)
C36 0.0423(16) 0.0518(17) 0.0309(13) -0.0003(12) 0.0101(11) -0.0001(13)
C37 0.0627(19) 0.0418(16) 0.0342(14) 0.0002(12) 0.0165(13) 0.0104(14)
C38 0.0445(16) 0.0328(14) 0.0425(15) -0.0025(12) 0.0008(12) -0.0058(12)
C39 0.0444(16) 0.0389(14) 0.0266(12) 0.0021(10) 0.0082(11) -0.0004(12)
C40 0.0403(15) 0.0355(14) 0.0460(15) -0.0019(12) 0.0132(12) 0.0099(12)
C41 0.0656(19) 0.0330(14) 0.0279(12) -0.0055(11) 0.0096(12) 0.0073(13)
C42 0.066(2) 0.0305(14) 0.0367(14) -0.0047(11) 0.0130(13) 0.0020(13)
B1 0.0461(18) 0.0280(14) 0.0287(14) 0.0010(11) 0.0077(12) 0.0039(12)
C44 0.0391(16) 0.0417(16) 0.0503(17) 0.0020(13) 0.0002(13) -0.0045(13)
C45 0.0514(18) 0.0580(19) 0.0454(16) -0.0034(14) 0.0105(14) 0.0238(15)
C46 0.0368(16) 0.0463(17) 0.066(2) 0.0072(15) 0.0072(14) 0.0077(13)
B2 0.055(2) 0.0349(16) 0.0297(14) -0.0013(12) 0.0093(13) -0.0028(14)
C49 0.065(2) 0.0351(15) 0.0365(14) -0.0034(12) 0.0151(13) 0.0138(14)
C51 0.072(2) 0.0406(16) 0.0418(16) -0.0074(13) 0.0076(15) -0.0086(15)
C56 0.0512(18) 0.0452(17) 0.0538(18) 0.0066(14) 0.0069(14) -0.0117(14)
C50 0.060(2) 0.066(2) 0.067(2) -0.0106(18) 0.0219(17) 0.0120(18)
C55 0.068(2) 0.0328(16) 0.088(3) -0.0065(16) 0.0092(19) -0.0147(15)

_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
F3 B1 1.388(3) . ?
F4 B1 1.395(3) . ?
F2 B2 1.389(4) . ?
F1 B2 1.380(3) . ?
N3 C15 1.443(3) . ?
N3 C65 1.469(3) . ?
N3 C40 1.463(3) . ?
N2 C12 1.395(3) . ?
N2 C30 1.361(3) . ?
N2 B1 1.544(4) . ?
N5 C24 1.399(4) . ?
N5 C34 1.349(3) . ?
N5 B2 1.546(4) . ?
N6 C14 1.392(4) . ?
N6 C37 1.363(3) . ?
N6 B2 1.551(4) . ?
N4 C23 1.422(3) . ?
N4 C 1.481(3) . ?
N4 C40 1.454(4) . ?
N1 C19 1.400(3) . ?
N1 C38 1.342(3) . ?
N1 B1 1.537(4) . ?
C11 C12 1.390(4) . ?
C11 C19 1.408(4) . ?
C11 C29 1.489(3) . ?
C12 C39 1.433(4) . ?
C13 C15 1.394(3) . ?
C13 C 1.514(3) . ?
C13 C33 1.400(3) . ?
C14 C17 1.406(4) . ?
C14 C35 1.436(3) . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C20 1.383(3) . ?
C17 C18 1.473(4) . ?
C17 C24 1.399(3) . ?
C18 C21 1.404(3) . ?
C18 C22 1.400(3) . ?
C19 C31 1.415(4) . ?
C20 H20 0.9300 . ?
C20 C29 1.396(3) . ?
C21 H21 0.9300 . ?
C21 C25 1.363(4) . ?
C22 H22 0.9300 . ?
C22 C48 1.383(4) . ?
C23 C25 1.402(4) . ?
C23 C48 1.410(3) . ?
C24 C28 1.429(4) . ?
C25 H25 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C48 1.528(3) . ?
C HA 0.9700 . ?
C HB 0.9700 . ?
C28 C32 1.493(4) . ?
C28 C41 1.376(4) . ?
C29 C33 1.393(3) . ?
C30 C36 1.392(4) . ?
C30 C45 1.494(4) . ?
C31 C44 1.388(4) . ?
C31 C46 1.517(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 C41 1.405(4) . ?
C34 C51 1.486(4) . ?
C35 C42 1.493(4) . ?
C35 C49 1.354(4) . ?
C36 H36 0.9300 . ?
C36 C39 1.375(4) . ?
C37 C49 1.409(4) . ?
C37 C50 1.476(5) . ?
C38 C44 1.397(4) . ?
C38 C55 1.494(4) . ?
C39 C56 1.495(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C49 H49 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

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
C15 N3 C65 114.1(2) . . ?
C15 N3 C40 110.5(2) . . ?
C40 N3 C65 107.0(2) . . ?
C12 N2 B1 126.2(2) . . ?
C30 N2 C12 107.6(2) . . ?
C30 N2 B1 126.0(2) . . ?
C24 N5 B2 126.1(2) . . ?
C34 N5 C24 108.0(2) . . ?
C34 N5 B2 125.8(2) . . ?
C14 N6 B2 126.4(2) . . ?
C37 N6 C14 108.5(2) . . ?
C37 N6 B2 125.1(3) . . ?
C23 N4 C 112.7(2) . . ?
C23 N4 C40 111.0(2) . . ?
C40 N4 C 108.0(2) . . ?
C19 N1 B1 125.5(2) . . ?
C38 N1 C19 108.5(2) . . ?
C38 N1 B1 126.1(2) . . ?
C12 C11 C19 121.3(2) . . ?
C12 C11 C29 120.6(2) . . ?
C19 C11 C29 118.0(2) . . ?
N2 C12 C39 108.0(2) . . ?
C11 C12 N2 119.9(2) . . ?
C11 C12 C39 131.9(2) . . ?
C15 C13 C 121.7(2) . . ?
C15 C13 C33 118.6(2) . . ?
C33 C13 C 119.6(2) . . ?
N6 C14 C17 120.2(2) . . ?
N6 C14 C35 107.7(2) . . ?
C17 C14 C35 131.9(3) . . ?
C13 C15 N3 121.1(2) . . ?
C16 C15 N3 118.6(2) . . ?
C16 C15 C13 120.3(2) . . ?
C15 C16 H16 119.7 . . ?
C20 C16 C15 120.7(2) . . ?
C20 C16 H16 119.7 . . ?
C14 C17 C18 119.4(2) . . ?
C24 C17 C14 120.7(2) . . ?
C24 C17 C18 119.8(2) . . ?
C21 C18 C17 120.3(2) . . ?
C22 C18 C17 121.7(2) . . ?
C22 C18 C21 117.9(2) . . ?
N1 C19 C11 120.2(2) . . ?
N1 C19 C31 107.7(2) . . ?
C11 C19 C31 132.1(2) . . ?
C16 C20 H20 119.9 . . ?
C16 C20 C29 120.2(2) . . ?
C29 C20 H20 119.9 . . ?
C18 C21 H21 119.3 . . ?
C25 C21 C18 121.4(2) . . ?
C25 C21 H21 119.3 . . ?
C18 C22 H22 119.2 . . ?
C48 C22 C18 121.5(2) . . ?
C48 C22 H22 119.2 . . ?
C25 C23 N4 119.2(2) . . ?
C25 C23 C48 119.0(2) . . ?
C48 C23 N4 121.7(2) . . ?
N5 C24 C28 108.1(2) . . ?
C17 C24 N5 120.5(2) . . ?
C17 C24 C28 131.3(3) . . ?
C21 C25 C23 120.6(2) . . ?
C21 C25 H25 119.7 . . ?
C23 C25 H25 119.7 . . ?
N3 C65 H65A 109.2 . . ?
N3 C65 H65B 109.2 . . ?
N3 C65 C48 112.2(2) . . ?
H65A C65 H65B 107.9 . . ?
C48 C65 H65A 109.2 . . ?
C48 C65 H65B 109.2 . . ?
N4 C C13 110.8(2) . . ?
N4 C HA 109.5 . . ?
N4 C HB 109.5 . . ?
C13 C HA 109.5 . . ?
C13 C HB 109.5 . . ?
HA C HB 108.1 . . ?
C24 C28 C32 129.8(2) . . ?
C41 C28 C24 106.0(3) . . ?
C41 C28 C32 124.2(2) . . ?
C20 C29 C11 121.3(2) . . ?
C33 C29 C11 119.8(2) . . ?
C33 C29 C20 118.9(2) . . ?
N2 C30 C36 109.4(2) . . ?
N2 C30 C45 122.5(3) . . ?
C36 C30 C45 128.1(3) . . ?
C19 C31 C46 130.1(3) . . ?
C44 C31 C19 106.4(2) . . ?
C44 C31 C46 123.4(3) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C33 H33 119.3 . . ?
C29 C33 C13 121.3(2) . . ?
C29 C33 H33 119.3 . . ?
N5 C34 C41 109.0(2) . . ?
N5 C34 C51 123.4(3) . . ?
C41 C34 C51 127.6(3) . . ?
C14 C35 C42 129.2(3) . . ?
C49 C35 C14 106.2(3) . . ?
C49 C35 C42 124.6(2) . . ?
C22 C48 C23 119.3(2) . . ?
C22 C48 C65 121.1(2) . . ?
C23 C48 C65 119.5(2) . . ?
C30 C36 H36 125.6 . . ?
C39 C36 C30 108.8(3) . . ?
C39 C36 H36 125.6 . . ?
N6 C37 C49 107.7(3) . . ?
N6 C37 C50 124.0(3) . . ?
C49 C37 C50 128.4(3) . . ?
N1 C38 C44 109.2(2) . . ?
N1 C38 C55 122.5(3) . . ?
C44 C38 C55 128.2(3) . . ?
C12 C39 C56 128.5(3) . . ?
C36 C39 C12 106.2(2) . . ?
C36 C39 C56 125.2(3) . . ?
N3 C40 H40A 109.2 . . ?
N3 C40 H40B 109.2 . . ?
N4 C40 N3 112.1(2) . . ?
N4 C40 H40A 109.2 . . ?
N4 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C28 C41 C34 108.8(2) . . ?
C28 C41 H41 125.6 . . ?
C34 C41 H41 125.6 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F3 B1 F4 109.1(2) . . ?
F3 B1 N2 109.9(2) . . ?
F3 B1 N1 110.1(2) . . ?
F4 B1 N2 110.5(2) . . ?
F4 B1 N1 110.4(2) . . ?
N1 B1 N2 106.8(2) . . ?
C31 C44 C38 108.2(3) . . ?
C31 C44 H44 125.9 . . ?
C38 C44 H44 125.9 . . ?
C30 C45 H45A 109.5 . . ?
C30 C45 H45B 109.5 . . ?
C30 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C46 H46A 109.5 . . ?
C31 C46 H46B 109.5 . . ?
C31 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F2 B2 N5 110.2(2) . . ?
F2 B2 N6 110.3(2) . . ?
F1 B2 F2 109.9(3) . . ?
F1 B2 N5 110.4(2) . . ?
F1 B2 N6 110.0(2) . . ?
N5 B2 N6 106.0(2) . . ?
C35 C49 C37 109.9(2) . . ?
C35 C49 H49 125.0 . . ?
C37 C49 H49 125.0 . . ?
C34 C51 H51A 109.5 . . ?
C34 C51 H51B 109.5 . . ?
C34 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C56 H56A 109.5 . . ?
C39 C56 H56B 109.5 . . ?
C39 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C37 C50 H50A 109.5 . . ?
C37 C50 H50B 109.5 . . ?
C37 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C55 H55A 109.5 . . ?
C38 C55 H55B 109.5 . . ?
C38 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C15 C16 C20 177.5(2) . . . . ?
N3 C65 C48 C22 -167.6(2) . . . . ?
N3 C65 C48 C23 9.0(3) . . . . ?
N2 C12 C39 C36 0.5(3) . . . . ?
N2 C12 C39 C56 177.2(3) . . . . ?
N2 C30 C36 C39 -1.0(3) . . . . ?
N5 C24 C28 C32 -179.4(2) . . . . ?
N5 C24 C28 C41 0.3(3) . . . . ?
N5 C34 C41 C28 0.8(3) . . . . ?
N6 C14 C17 C18 177.0(2) . . . . ?
N6 C14 C17 C24 -1.0(3) . . . . ?
N6 C14 C35 C42 180.0(2) . . . . ?
N6 C14 C35 C49 -0.1(3) . . . . ?
N6 C37 C49 C35 0.3(3) . . . . ?
N4 C23 C25 C21 177.9(2) . . . . ?
N4 C23 C48 C22 -174.6(2) . . . . ?
N4 C23 C48 C65 8.8(4) . . . . ?
N1 C19 C31 C44 0.6(3) . . . . ?
N1 C19 C31 C46 -178.8(3) . . . . ?
N1 C38 C44 C31 1.1(3) . . . . ?
C11 C12 C39 C36 -174.3(2) . . . . ?
C11 C12 C39 C56 2.4(4) . . . . ?
C11 C19 C31 C44 178.2(3) . . . . ?
C11 C19 C31 C46 -1.2(5) . . . . ?
C11 C29 C33 C13 178.3(2) . . . . ?
C12 N2 C30 C36 1.3(3) . . . . ?
C12 N2 C30 C45 -177.4(2) . . . . ?
C12 N2 B1 F3 121.1(2) . . . . ?
C12 N2 B1 F4 -118.5(2) . . . . ?
C12 N2 B1 N1 1.7(3) . . . . ?
C12 C11 C19 N1 -1.0(3) . . . . ?
C12 C11 C19 C31 -178.4(3) . . . . ?
C12 C11 C29 C20 -82.7(3) . . . . ?
C12 C11 C29 C33 98.9(3) . . . . ?
C13 C15 C16 C20 -0.1(4) . . . . ?
C14 N6 C37 C49 -0.4(3) . . . . ?
C14 N6 C37 C50 179.5(3) . . . . ?
C14 N6 B2 F2 -120.5(3) . . . . ?
C14 N6 B2 F1 118.1(3) . . . . ?
C14 N6 B2 N5 -1.3(3) . . . . ?
C14 C17 C18 C21 -107.5(3) . . . . ?
C14 C17 C18 C22 70.0(3) . . . . ?
C14 C17 C24 N5 -0.8(3) . . . . ?
C14 C17 C24 C28 -176.0(2) . . . . ?
C14 C35 C49 C37 -0.1(3) . . . . ?
C15 N3 C65 C48 77.0(3) . . . . ?
C15 N3 C40 N4 -53.6(3) . . . . ?
C15 C13 C N4 12.6(4) . . . . ?
C15 C13 C33 C29 -0.7(4) . . . . ?
C15 C16 C20 C29 -0.7(4) . . . . ?
C16 C20 C29 C11 -177.6(2) . . . . ?
C16 C20 C29 C33 0.8(4) . . . . ?
C17 C14 C35 C42 -4.3(4) . . . . ?
C17 C14 C35 C49 175.6(3) . . . . ?
C17 C18 C21 C25 178.9(2) . . . . ?
C17 C18 C22 C48 -175.5(2) . . . . ?
C17 C24 C28 C32 -3.7(4) . . . . ?
C17 C24 C28 C41 176.0(2) . . . . ?
C18 C17 C24 N5 -178.8(2) . . . . ?
C18 C17 C24 C28 6.0(4) . . . . ?
C18 C21 C25 C23 -1.7(4) . . . . ?
C18 C22 C48 C23 -5.0(4) . . . . ?
C18 C22 C48 C65 171.6(2) . . . . ?
C19 N1 C38 C44 -0.7(3) . . . . ?
C19 N1 C38 C55 178.0(3) . . . . ?
C19 N1 B1 F3 -121.1(3) . . . . ?
C19 N1 B1 F4 118.3(3) . . . . ?
C19 N1 B1 N2 -1.9(3) . . . . ?
C19 C11 C12 N2 0.8(3) . . . . ?
C19 C11 C12 C39 175.1(2) . . . . ?
C19 C11 C29 C20 99.3(3) . . . . ?
C19 C11 C29 C33 -79.0(3) . . . . ?
C19 C31 C44 C38 -1.0(3) . . . . ?
C20 C29 C33 C13 -0.1(4) . . . . ?
C21 C18 C22 C48 2.1(4) . . . . ?
C22 C18 C21 C25 1.3(4) . . . . ?
C23 N4 C C13 76.4(3) . . . . ?
C23 N4 C40 N3 -53.4(3) . . . . ?
C24 N5 C34 C41 -0.5(3) . . . . ?
C24 N5 C34 C51 179.0(2) . . . . ?
C24 N5 B2 F2 118.8(3) . . . . ?
C24 N5 B2 F1 -119.7(3) . . . . ?
C24 N5 B2 N6 -0.6(3) . . . . ?
C24 C17 C18 C21 70.5(3) . . . . ?
C24 C17 C18 C22 -111.9(3) . . . . ?
C24 C28 C41 C34 -0.7(3) . . . . ?
C25 C23 C48 C22 4.5(4) . . . . ?
C25 C23 C48 C65 -172.2(2) . . . . ?
C65 N3 C15 C13 -104.4(3) . . . . ?
C65 N3 C15 C16 78.1(3) . . . . ?
C65 N3 C40 N4 71.2(3) . . . . ?
C N4 C23 C25 72.3(3) . . . . ?
C N4 C23 C48 -108.6(3) . . . . ?
C N4 C40 N3 70.6(3) . . . . ?
C C13 C15 N3 3.1(4) . . . . ?
C C13 C15 C16 -179.4(2) . . . . ?
C C13 C33 C29 179.5(2) . . . . ?
C29 C11 C12 N2 -177.1(2) . . . . ?
C29 C11 C12 C39 -2.8(4) . . . . ?
C29 C11 C19 N1 176.9(2) . . . . ?
C29 C11 C19 C31 -0.4(4) . . . . ?
C30 N2 C12 C11 174.4(2) . . . . ?
C30 N2 C12 C39 -1.2(3) . . . . ?
C30 N2 B1 F3 -53.8(3) . . . . ?
C30 N2 B1 F4 66.6(3) . . . . ?
C30 N2 B1 N1 -173.2(2) . . . . ?
C30 C36 C39 C12 0.3(3) . . . . ?
C30 C36 C39 C56 -176.6(2) . . . . ?
C32 C28 C41 C34 179.0(2) . . . . ?
C33 C13 C15 N3 -176.8(2) . . . . ?
C33 C13 C15 C16 0.8(4) . . . . ?
C33 C13 C N4 -167.5(2) . . . . ?
C34 N5 C24 C17 -176.1(2) . . . . ?
C34 N5 C24 C28 0.1(3) . . . . ?
C34 N5 B2 F2 -63.9(3) . . . . ?
C34 N5 B2 F1 57.6(3) . . . . ?
C34 N5 B2 N6 176.7(2) . . . . ?
C35 C14 C17 C18 1.8(4) . . . . ?
C35 C14 C17 C24 -176.2(2) . . . . ?
C48 C23 C25 C21 -1.2(4) . . . . ?
C37 N6 C14 C17 -176.0(2) . . . . ?
C37 N6 C14 C35 0.3(3) . . . . ?
C37 N6 B2 F2 57.3(3) . . . . ?
C37 N6 B2 F1 -64.1(3) . . . . ?
C37 N6 B2 N5 176.5(2) . . . . ?
C38 N1 C19 C11 -177.8(2) . . . . ?
C38 N1 C19 C31 0.1(3) . . . . ?
C38 N1 B1 F3 58.4(3) . . . . ?
C38 N1 B1 F4 -62.2(3) . . . . ?
C38 N1 B1 N2 177.6(2) . . . . ?
C40 N3 C15 C13 16.3(3) . . . . ?
C40 N3 C15 C16 -161.3(2) . . . . ?
C40 N3 C65 C48 -45.5(3) . . . . ?
C40 N4 C23 C25 -166.4(2) . . . . ?
C40 N4 C23 C48 12.6(3) . . . . ?
C40 N4 C C13 -46.5(3) . . . . ?
C42 C35 C49 C37 179.8(2) . . . . ?
B1 N2 C12 C11 -1.3(3) . . . . ?
B1 N2 C12 C39 -176.8(2) . . . . ?
B1 N2 C30 C36 177.0(2) . . . . ?
B1 N2 C30 C45 -1.7(4) . . . . ?
B1 N1 C19 C11 1.7(3) . . . . ?
B1 N1 C19 C31 179.7(2) . . . . ?
B1 N1 C38 C44 179.7(2) . . . . ?
B1 N1 C38 C55 -1.6(4) . . . . ?
C45 C30 C36 C39 177.7(2) . . . . ?
C46 C31 C44 C38 178.4(3) . . . . ?
B2 N5 C24 C17 1.6(4) . . . . ?
B2 N5 C24 C28 177.8(2) . . . . ?
B2 N5 C34 C41 -178.2(2) . . . . ?
B2 N5 C34 C51 1.3(4) . . . . ?
B2 N6 C14 C17 2.1(4) . . . . ?
B2 N6 C14 C35 178.4(2) . . . . ?
B2 N6 C37 C49 -178.5(2) . . . . ?
B2 N6 C37 C50 1.3(4) . . . . ?
C51 C34 C41 C28 -178.7(3) . . . . ?
C50 C37 C49 C35 -179.5(3) . . . . ?
C55 C38 C44 C31 -177.5(3) . . . . ?