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

#######################################################################
#
#                 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_pkp86_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 Cl N4'
_chemical_formula_weight         627.24

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'
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   Cmca

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

_cell_length_a                   36.284(7)
_cell_length_b                   14.401(3)
_cell_length_c                   13.156(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6874(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32572
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.39
_reflns_number_total             3218
_reflns_number_gt                1446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1002P)^2^+1.1769P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3218
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.5000 0.96702(11) 0.23270(12) 0.0951(6) Uani 1 2 d S . .
C1 C 0.61771(13) -0.0685(3) 0.2663(3) 0.0803(12) Uani 1 1 d . . .
H1 H 0.6169 -0.1133 0.3172 0.096 Uiso 1 1 calc R . .
C2 C 0.64930(11) -0.0294(3) 0.2312(3) 0.0735(11) Uani 1 1 d . . .
C3 C 0.63829(11) 0.0348(3) 0.1550(3) 0.0660(10) Uani 1 1 d . . .
C4 C 0.59987(11) 0.0301(2) 0.1497(3) 0.0635(10) Uani 1 1 d . . .
C5 C 0.57962(11) 0.0877(2) 0.0863(3) 0.0595(9) Uani 1 1 d . . .
C6 C 0.59738(11) 0.1535(2) 0.0243(3) 0.0639(10) Uani 1 1 d . . .
C7 C 0.56930(13) 0.2055(3) -0.0216(3) 0.0825(12) Uani 1 1 d . . .
C8 C 0.53503(12) 0.1692(3) 0.0133(3) 0.0702(10) Uani 1 1 d . . .
C9 C 0.5000 0.1974(4) -0.0137(4) 0.0761(16) Uani 1 2 d S . .
H9 H 0.5000 0.2460 -0.0602 0.091 Uiso 1 2 calc SR . .
C10 C 0.68717(12) -0.0502(3) 0.2732(4) 0.0933(14) Uani 1 1 d . . .
H10 H 0.7040 -0.0574 0.2153 0.112 Uiso 1 1 calc R . .
C11 C 0.70069(13) 0.0322(4) 0.3361(4) 0.140(2) Uani 1 1 d . . .
H11A H 0.7017 0.0866 0.2940 0.211 Uiso 1 1 calc R . .
H11B H 0.7248 0.0190 0.3622 0.211 Uiso 1 1 calc R . .
H11C H 0.6840 0.0428 0.3916 0.211 Uiso 1 1 calc R . .
C12 C 0.68835(13) -0.1395(4) 0.3339(4) 0.134(2) Uani 1 1 d . . .
H12A H 0.6749 -0.1314 0.3961 0.201 Uiso 1 1 calc R . .
H3N H 0.7135 -0.1549 0.3490 0.201 Uiso 1 1 calc R . .
H12C H 0.6774 -0.1886 0.2949 0.201 Uiso 1 1 calc R . .
C13 C 0.65752(11) 0.0963(3) 0.0865(3) 0.0684(10) Uani 1 1 d . . .
C14 C 0.69610(12) 0.0973(3) 0.0796(3) 0.0860(13) Uani 1 1 d . . .
H14 H 0.7096 0.0595 0.1232 0.103 Uiso 1 1 calc R . .
C15 C 0.71454(14) 0.1510(3) 0.0121(4) 0.0979(14) Uani 1 1 d . . .
H15 H 0.7401 0.1495 0.0096 0.117 Uiso 1 1 calc R . .
C16 C 0.69516(15) 0.2076(3) -0.0526(4) 0.0997(15) Uani 1 1 d . . .
H16 H 0.7076 0.2450 -0.0990 0.120 Uiso 1 1 calc R . .
C17 C 0.65757(14) 0.2088(3) -0.0487(3) 0.0883(13) Uani 1 1 d . . .
H17 H 0.6449 0.2473 -0.0934 0.106 Uiso 1 1 calc R . .
C18 C 0.63722(11) 0.1548(3) 0.0196(3) 0.0700(11) Uani 1 1 d . . .
C19 C 0.57272(15) 0.2906(4) -0.0880(5) 0.137(2) Uani 1 1 d . . .
H19 H 0.5994 0.2912 -0.1004 0.165 Uiso 1 1 calc R . .
C20 C 0.55884(19) 0.2803(4) -0.1920(4) 0.159(3) Uani 1 1 d . . .
H20A H 0.5379 0.2396 -0.1920 0.239 Uiso 1 1 calc R . .
H20B H 0.5778 0.2547 -0.2343 0.239 Uiso 1 1 calc R . .
H20C H 0.5517 0.3400 -0.2179 0.239 Uiso 1 1 calc R . .
C21 C 0.5681(3) 0.3766(5) -0.0407(6) 0.351(9) Uani 1 1 d . . .
H21A H 0.5888 0.4157 -0.0559 0.527 Uiso 1 1 calc R . .
H21B H 0.5664 0.3679 0.0315 0.527 Uiso 1 1 calc R . .
H21C H 0.5459 0.4053 -0.0651 0.527 Uiso 1 1 calc R . .
H1N H 0.5578(12) -0.045(3) 0.226(3) 0.114(15) Uiso 1 1 d . . .
H2N H 0.5264(9) 0.057(2) 0.114(3) 0.083(12) Uiso 1 1 d . . .
N1 N 0.58735(10) -0.0346(2) 0.2179(2) 0.0703(9) Uani 1 1 d . . .
N2 N 0.54301(9) 0.0958(2) 0.0777(2) 0.0644(9) 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
Cl1 0.0756(10) 0.1117(13) 0.0980(12) 0.0417(10) 0.000 0.000
C1 0.088(3) 0.086(3) 0.068(3) 0.006(2) -0.002(2) 0.009(3)
C2 0.070(3) 0.084(3) 0.067(3) 0.001(2) 0.003(2) -0.003(2)
C3 0.072(3) 0.070(3) 0.056(2) -0.007(2) 0.006(2) -0.006(2)
C4 0.074(3) 0.063(2) 0.053(2) -0.004(2) 0.002(2) -0.006(2)
C5 0.074(3) 0.058(2) 0.047(2) -0.0023(19) 0.004(2) -0.003(2)
C6 0.076(3) 0.062(2) 0.054(2) -0.005(2) 0.002(2) -0.006(2)
C7 0.104(3) 0.073(3) 0.071(3) 0.014(2) -0.001(3) -0.023(3)
C8 0.086(3) 0.063(2) 0.061(2) 0.012(2) -0.003(2) -0.005(2)
C9 0.096(5) 0.068(4) 0.064(4) 0.010(3) 0.000 0.000
C10 0.078(3) 0.113(4) 0.089(3) 0.006(3) -0.002(2) 0.005(3)
C11 0.106(4) 0.199(6) 0.117(4) -0.034(4) -0.020(3) -0.029(4)
C12 0.106(4) 0.159(5) 0.137(5) 0.060(4) -0.020(3) 0.013(3)
C13 0.075(3) 0.065(2) 0.066(2) -0.015(2) 0.010(2) -0.005(2)
C14 0.083(3) 0.077(3) 0.098(3) -0.002(3) 0.018(3) -0.006(2)
C15 0.086(3) 0.086(3) 0.121(4) -0.003(3) 0.027(3) -0.007(3)
C16 0.103(4) 0.093(4) 0.103(4) 0.003(3) 0.034(3) -0.028(3)
C17 0.097(4) 0.082(3) 0.086(3) 0.004(2) 0.017(3) -0.017(3)
C18 0.082(3) 0.062(2) 0.067(3) -0.011(2) 0.010(2) -0.012(2)
C19 0.115(4) 0.134(5) 0.162(6) 0.084(5) -0.018(4) -0.031(3)
C20 0.263(8) 0.121(5) 0.094(4) 0.049(4) 0.028(5) 0.013(4)
C21 0.78(2) 0.069(4) 0.205(8) 0.038(5) -0.213(12) -0.109(8)
N1 0.071(2) 0.076(2) 0.064(2) 0.0109(18) -0.0024(17) -0.0003(19)
N2 0.069(2) 0.064(2) 0.060(2) 0.0050(17) 0.0024(17) -0.0057(18)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.358(5) . ?
C1 N1 1.363(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.421(5) . ?
C2 C10 1.511(6) . ?
C3 C4 1.397(5) . ?
C3 C13 1.443(5) . ?
C4 N1 1.370(4) . ?
C4 C5 1.387(5) . ?
C5 N2 1.338(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.401(5) . ?
C6 C18 1.447(5) . ?
C7 C8 1.425(5) . ?
C7 C19 1.510(6) . ?
C8 C9 1.381(4) . ?
C8 N2 1.385(4) . ?
C9 C8 1.381(4) 12_655 ?
C9 H9 0.9300 . ?
C10 C12 1.514(6) . ?
C10 C11 1.528(6) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H3N 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.403(5) . ?
C13 C18 1.423(5) . ?
C14 C15 1.355(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9300 . ?
C19 C21 1.397(9) . ?
C19 C20 1.465(8) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 H1N 1.09(4) . ?
N2 H2N 0.95(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 112.0(4) . . ?
C2 C1 H1 124.0 . . ?
N1 C1 H1 124.0 . . ?
C1 C2 C3 105.8(4) . . ?
C1 C2 C10 124.1(4) . . ?
C3 C2 C10 130.0(4) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C13 118.7(4) . . ?
C2 C3 C13 134.7(4) . . ?
N1 C4 C5 128.6(4) . . ?
N1 C4 C3 109.3(4) . . ?
C5 C4 C3 122.0(4) . . ?
N2 C5 C4 129.0(3) . . ?
N2 C5 C6 110.3(3) . . ?
C4 C5 C6 120.6(4) . . ?
C7 C6 C5 106.1(3) . . ?
C7 C6 C18 134.5(4) . . ?
C5 C6 C18 119.4(4) . . ?
C6 C7 C8 107.4(3) . . ?
C6 C7 C19 128.6(4) . . ?
C8 C7 C19 123.8(4) . . ?
C9 C8 N2 125.0(4) . . ?
C9 C8 C7 127.8(4) . . ?
N2 C8 C7 107.1(4) . . ?
C8 C9 C8 134.0(5) . 12_655 ?
C8 C9 H9 113.0 . . ?
C8 C9 H9 113.0 12_655 . ?
C2 C10 C12 112.8(4) . . ?
C2 C10 C11 109.6(4) . . ?
C12 C10 C11 111.4(4) . . ?
C2 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H3N 109.5 . . ?
H12A C12 H3N 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H3N C12 H12C 109.5 . . ?
C14 C13 C18 118.1(4) . . ?
C14 C13 C3 121.9(4) . . ?
C18 C13 C3 119.9(4) . . ?
C15 C14 C13 122.7(4) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 123.0(4) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C13 116.9(4) . . ?
C17 C18 C6 124.2(4) . . ?
C13 C18 C6 118.9(4) . . ?
C21 C19 C20 117.7(5) . . ?
C21 C19 C7 116.8(6) . . ?
C20 C19 C7 115.5(5) . . ?
C21 C19 H19 100.6 . . ?
C20 C19 H19 100.6 . . ?
C7 C19 H19 100.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C4 106.3(4) . . ?
C1 N1 H1N 134(2) . . ?
C4 N1 H1N 119(2) . . ?
C5 N2 C8 109.0(3) . . ?
C5 N2 H2N 122(2) . . ?
C8 N2 H2N 129(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 946926'
#######################################################################
#
#                 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_ts_s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H41 B F2 N4'
_chemical_formula_weight         638.59

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   6.0643(4)
_cell_length_b                   13.3784(8)
_cell_length_c                   42.361(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7890(10)
_cell_angle_gamma                90.00
_cell_volume                     3429.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9476
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.78

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38975
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.29
_reflns_number_total             8175
_reflns_number_gt                6997
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0712P)^2^+4.1848P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8175
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1299
_refine_ls_wR_factor_ref         0.2745
_refine_ls_wR_factor_gt          0.2678
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_restrained_S_all      1.317
_refine_ls_shift/su_max          4.836
_refine_ls_shift/su_mean         0.038

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
F2 F 0.5834(4) 0.15899(16) 0.16827(5) 0.0610(6) Uani 1 1 d . . .
F1 F 0.8353(3) 0.04986(19) 0.15364(5) 0.0614(6) Uani 1 1 d . . .
N3 N 0.4806(5) -0.0153(2) 0.16638(6) 0.0418(6) Uani 1 1 d . . .
N2 N 0.5205(5) 0.0823(2) 0.11715(7) 0.0448(7) Uani 1 1 d . . .
N4 N 0.8125(6) 0.0449(3) 0.22361(8) 0.0524(8) Uani 1 1 d . . .
C13 C 0.5002(6) -0.0510(2) 0.19641(8) 0.0404(7) Uani 1 1 d . . .
C5 C 0.5797(6) 0.1515(3) 0.09589(8) 0.0460(8) Uani 1 1 d . . .
C25 C 0.4935(6) -0.1534(2) 0.25584(8) 0.0434(8) Uani 1 1 d . . .
C14 C 0.6505(6) -0.0255(3) 0.22190(8) 0.0422(8) Uani 1 1 d . . .
C6 C 0.4451(6) 0.1420(3) 0.06724(8) 0.0488(9) Uani 1 1 d . . .
C9 C 0.2629(6) -0.0530(3) 0.11860(8) 0.0457(8) Uani 1 1 d . . .
H9 H 0.1554 -0.0925 0.1081 0.055 Uiso 1 1 calc R . .
C10 C 0.3231(5) -0.0744(3) 0.14974(8) 0.0430(8) Uani 1 1 d . . .
C15 C 0.6530(6) -0.0748(3) 0.25100(8) 0.0428(8) Uani 1 1 d . . .
C24 C 0.3340(6) -0.1775(3) 0.23103(8) 0.0425(8) Uani 1 1 d . . .
C11 C 0.2448(5) -0.1487(3) 0.17024(8) 0.0421(8) Uani 1 1 d . . .
C4 C 0.7548(7) 0.2205(3) 0.09797(8) 0.0504(9) Uani 1 1 d . . .
C12 C 0.3486(5) -0.1311(3) 0.20004(8) 0.0407(7) Uani 1 1 d . . .
C8 C 0.3543(6) 0.0242(3) 0.10225(8) 0.0466(8) Uani 1 1 d . . .
C7 C 0.3097(6) 0.0588(3) 0.07087(9) 0.0505(9) Uani 1 1 d . . .
N1 N 0.9101(7) 0.2378(3) 0.12204(8) 0.0620(10) Uani 1 1 d . . .
C29 C 0.1601(7) -0.2421(3) 0.23786(10) 0.0536(9) Uani 1 1 d . . .
H29 H 0.0484 -0.2549 0.2223 0.064 Uiso 1 1 calc R . .
C2 C 0.9899(7) 0.3416(3) 0.08334(9) 0.0534(9) Uani 1 1 d . . .
C23 C 0.4762(7) 0.2120(3) 0.04150(8) 0.0530(9) Uani 1 1 d . . .
C16 C 0.8252(6) -0.0292(3) 0.27093(9) 0.0481(8) Uani 1 1 d . . .
C3 C 0.7999(7) 0.2834(3) 0.07285(9) 0.0511(9) Uani 1 1 d . . .
C18 C 0.6586(7) 0.2792(3) 0.04360(9) 0.0551(10) Uani 1 1 d . . .
C71 C 0.0969(6) -0.2355(3) 0.15985(10) 0.0499(9) Uani 1 1 d . . .
H71 H 0.104(7) -0.283(3) 0.1774(10) 0.060 Uiso 1 1 calc . . .
C26 C 0.4841(7) -0.2048(3) 0.28467(9) 0.0552(10) Uani 1 1 d . . .
H26 H 0.5946 -0.1939 0.3006 0.066 Uiso 1 1 calc R . .
C17 C 0.9164(7) 0.0422(3) 0.25292(9) 0.0557(10) Uani 1 1 d . . .
H17 H 1.0336 0.0834 0.2598 0.067 Uiso 1 1 calc R . .
B B 0.6085(7) 0.0705(3) 0.15177(9) 0.0419(9) Uani 1 1 d . . .
C1 C 1.0506(8) 0.3094(3) 0.11316(9) 0.0622(11) Uani 1 1 d . . .
H1A H 1.1713 0.3333 0.1256 0.075 Uiso 1 1 calc R . .
C27 C 0.3176(8) -0.2701(3) 0.29001(10) 0.0612(11) Uani 1 1 d . . .
H27 H 0.3164 -0.3035 0.3093 0.073 Uiso 1 1 calc R . .
C33 C 0.9010(7) -0.0494(4) 0.30498(9) 0.0575(10) Uani 1 1 d . . .
H33 H 0.909(7) -0.122(4) 0.3079(10) 0.069 Uiso 1 1 calc . . .
C36 C 0.1613(8) 0.0052(4) 0.04588(10) 0.0639(12) Uani 1 1 d . . .
H36 H 0.172(8) 0.043(4) 0.0261(11) 0.077 Uiso 1 1 calc . . .
C30 C 1.1002(7) 0.4271(3) 0.06737(10) 0.0589(10) Uani 1 1 d . . .
H30 H 1.129(7) 0.406(3) 0.0459(11) 0.071 Uiso 1 1 calc . . .
C22 C 0.3267(8) 0.2181(3) 0.01475(10) 0.0663(12) Uani 1 1 d . . .
H22 H 0.2016 0.1776 0.0136 0.080 Uiso 1 1 calc R . .
C28 C 0.1514(7) -0.2866(3) 0.26683(11) 0.0622(11) Uani 1 1 d . . .
H28 H 0.0332 -0.3280 0.2709 0.075 Uiso 1 1 calc R . .
C20 C 0.5453(11) 0.3420(4) -0.00837(11) 0.0906(17) Uani 1 1 d . . .
H20 H 0.5713 0.3834 -0.0254 0.109 Uiso 1 1 calc R . .
C19 C 0.6912(9) 0.3412(4) 0.01767(10) 0.0761(14) Uani 1 1 d . . .
H19 H 0.8145 0.3826 0.0182 0.091 Uiso 1 1 calc R . .
C21 C 0.3616(10) 0.2825(4) -0.00966(11) 0.0830(15) Uani 1 1 d . . .
H21 H 0.2602 0.2857 -0.0271 0.100 Uiso 1 1 calc R . .
C70 C 0.2444(11) -0.1001(6) 0.03963(17) 0.127(3) Uani 1 1 d . . .
H70A H 0.2106 -0.1432 0.0568 0.190 Uiso 1 1 calc R . .
H70B H 0.4014 -0.0986 0.0379 0.190 Uiso 1 1 calc R . .
H70C H 0.1734 -0.1250 0.0203 0.190 Uiso 1 1 calc R . .
C69 C -0.0735(9) 0.0029(7) 0.05217(16) 0.124(3) Uani 1 1 d . . .
H69A H -0.0927 -0.0359 0.0708 0.186 Uiso 1 1 calc R . .
H69B H -0.1566 -0.0267 0.0345 0.186 Uiso 1 1 calc R . .
H69C H -0.1249 0.0698 0.0553 0.186 Uiso 1 1 calc R . .
C32 C 1.3196(8) 0.4554(4) 0.08436(12) 0.0729(13) Uani 1 1 d . . .
H32A H 1.2945 0.4807 0.1050 0.109 Uiso 1 1 calc R . .
H32B H 1.3902 0.5059 0.0725 0.109 Uiso 1 1 calc R . .
H32C H 1.4129 0.3975 0.0863 0.109 Uiso 1 1 calc R . .
C31 C 0.9499(9) 0.5190(4) 0.06497(14) 0.0812(15) Uani 1 1 d . . .
H31A H 0.8163 0.5029 0.0526 0.122 Uiso 1 1 calc R . .
H31B H 1.0244 0.5726 0.0550 0.122 Uiso 1 1 calc R . .
H31C H 0.9145 0.5392 0.0858 0.122 Uiso 1 1 calc R . .
C35 C 1.1311(8) -0.0059(5) 0.31295(11) 0.0800(15) Uani 1 1 d . . .
H35A H 1.2296 -0.0279 0.2975 0.120 Uiso 1 1 calc R . .
H35B H 1.1851 -0.0284 0.3336 0.120 Uiso 1 1 calc R . .
H35C H 1.1232 0.0657 0.3128 0.120 Uiso 1 1 calc R . .
C73 C 0.1780(9) -0.2907(3) 0.13128(12) 0.0767(14) Uani 1 1 d . . .
H73A H 0.1513 -0.2505 0.1127 0.115 Uiso 1 1 calc R . .
H73B H 0.1002 -0.3530 0.1286 0.115 Uiso 1 1 calc R . .
H73C H 0.3335 -0.3036 0.1347 0.115 Uiso 1 1 calc R . .
C34 C 0.7411(9) -0.0082(5) 0.32764(11) 0.0820(15) Uani 1 1 d . . .
H34A H 0.7419 0.0635 0.3267 0.123 Uiso 1 1 calc R . .
H34B H 0.7849 -0.0297 0.3488 0.123 Uiso 1 1 calc R . .
H34C H 0.5950 -0.0324 0.3218 0.123 Uiso 1 1 calc R . .
C72 C -0.1442(8) -0.2052(4) 0.15451(17) 0.098(2) Uani 1 1 d . . .
H72A H -0.1954 -0.1789 0.1738 0.148 Uiso 1 1 calc R . .
H72B H -0.2310 -0.2626 0.1480 0.148 Uiso 1 1 calc R . .
H72C H -0.1585 -0.1550 0.1383 0.148 Uiso 1 1 calc R . .
H2 H 0.847(7) 0.076(4) 0.2093(11) 0.066(15) Uiso 1 1 d . . .
H1 H 0.920(7) 0.206(3) 0.1381(10) 0.053(12) Uiso 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
F2 0.0935(17) 0.0467(12) 0.0436(12) -0.0082(9) 0.0116(11) -0.0138(12)
F1 0.0460(12) 0.0756(16) 0.0620(14) 0.0188(12) 0.0001(10) -0.0069(11)
N3 0.0438(15) 0.0410(15) 0.0402(15) -0.0027(12) -0.0004(12) -0.0045(12)
N2 0.0534(17) 0.0428(16) 0.0377(15) -0.0020(12) -0.0011(12) -0.0039(13)
N4 0.058(2) 0.0538(19) 0.0444(18) 0.0069(15) -0.0032(15) -0.0172(16)
C13 0.0426(18) 0.0372(17) 0.0419(18) -0.0035(14) 0.0063(14) 0.0026(14)
C5 0.058(2) 0.0446(19) 0.0355(17) -0.0025(15) 0.0013(15) 0.0020(16)
C25 0.0501(19) 0.0362(17) 0.0446(19) -0.0022(14) 0.0082(15) 0.0025(15)
C14 0.0454(18) 0.0385(17) 0.0428(18) -0.0010(14) 0.0028(14) -0.0043(15)
C6 0.056(2) 0.049(2) 0.0406(18) -0.0038(16) -0.0031(16) 0.0059(17)
C9 0.0398(18) 0.0473(19) 0.0487(19) -0.0048(16) -0.0074(15) -0.0040(15)
C10 0.0377(17) 0.0401(18) 0.051(2) -0.0055(15) -0.0001(14) -0.0045(14)
C15 0.0469(19) 0.0407(18) 0.0410(18) -0.0035(14) 0.0039(14) 0.0075(15)
C24 0.0441(18) 0.0364(17) 0.0481(19) -0.0027(14) 0.0114(15) 0.0019(14)
C11 0.0376(17) 0.0404(18) 0.0484(19) -0.0057(15) 0.0027(14) 0.0021(14)
C4 0.069(2) 0.046(2) 0.0360(18) -0.0046(15) -0.0008(16) -0.0039(18)
C12 0.0368(17) 0.0377(17) 0.0481(19) -0.0053(14) 0.0068(14) 0.0021(14)
C8 0.0472(19) 0.049(2) 0.0422(18) -0.0072(15) -0.0072(15) 0.0010(16)
C7 0.055(2) 0.050(2) 0.046(2) -0.0029(16) -0.0063(16) 0.0013(17)
N1 0.084(3) 0.063(2) 0.0375(17) 0.0044(16) -0.0074(16) -0.0262(19)
C29 0.052(2) 0.050(2) 0.059(2) -0.0025(18) 0.0095(18) -0.0071(17)
C2 0.068(3) 0.047(2) 0.046(2) -0.0029(16) 0.0102(18) -0.0034(18)
C23 0.071(3) 0.049(2) 0.0382(18) -0.0007(16) -0.0029(17) 0.0057(19)
C16 0.051(2) 0.0452(19) 0.047(2) -0.0008(16) -0.0025(16) 0.0009(16)
C3 0.068(2) 0.0427(19) 0.0431(19) -0.0024(15) 0.0071(17) -0.0001(18)
C18 0.075(3) 0.050(2) 0.0399(19) 0.0032(16) 0.0009(17) 0.006(2)
C71 0.048(2) 0.0407(19) 0.061(2) -0.0039(17) -0.0030(17) -0.0039(16)
C26 0.067(3) 0.052(2) 0.047(2) 0.0014(17) 0.0042(18) -0.0013(19)
C17 0.057(2) 0.059(2) 0.049(2) -0.0007(18) -0.0089(17) -0.0147(19)
B 0.048(2) 0.042(2) 0.0355(19) -0.0018(16) 0.0005(16) -0.0067(17)
C1 0.079(3) 0.060(2) 0.047(2) -0.0015(19) -0.0014(19) -0.024(2)
C27 0.084(3) 0.053(2) 0.049(2) 0.0112(18) 0.016(2) -0.004(2)
C33 0.062(2) 0.062(3) 0.048(2) 0.0012(19) -0.0059(18) -0.001(2)
C36 0.076(3) 0.070(3) 0.043(2) 0.003(2) -0.0196(19) -0.014(2)
C30 0.070(3) 0.055(2) 0.053(2) 0.0046(19) 0.013(2) -0.006(2)
C22 0.085(3) 0.064(3) 0.048(2) 0.004(2) -0.012(2) 0.002(2)
C28 0.063(3) 0.057(2) 0.070(3) 0.005(2) 0.024(2) -0.014(2)
C20 0.135(5) 0.086(4) 0.049(3) 0.027(3) -0.008(3) -0.011(4)
C19 0.104(4) 0.072(3) 0.051(2) 0.013(2) -0.002(2) -0.014(3)
C21 0.113(4) 0.080(3) 0.052(3) 0.012(2) -0.022(3) 0.001(3)
C70 0.097(4) 0.151(6) 0.128(5) -0.095(5) -0.025(4) 0.025(4)
C69 0.060(3) 0.194(8) 0.115(5) -0.080(5) -0.017(3) 0.007(4)
C32 0.068(3) 0.071(3) 0.082(3) 0.016(2) 0.016(2) -0.011(2)
C31 0.080(3) 0.057(3) 0.105(4) 0.012(3) -0.001(3) -0.004(2)
C35 0.064(3) 0.113(4) 0.060(3) 0.008(3) -0.016(2) 0.000(3)
C73 0.101(4) 0.051(2) 0.076(3) -0.016(2) -0.002(3) -0.012(2)
C34 0.074(3) 0.111(4) 0.061(3) -0.011(3) 0.002(2) 0.003(3)
C72 0.049(3) 0.060(3) 0.184(6) -0.005(3) -0.012(3) -0.011(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 B 1.389(4) . ?
F1 B 1.400(5) . ?
N3 C13 1.356(4) . ?
N3 C10 1.395(4) . ?
N3 B 1.538(5) . ?
N2 C5 1.356(4) . ?
N2 C8 1.391(4) . ?
N2 B 1.536(5) . ?
N4 C17 1.355(5) . ?
N4 C14 1.360(5) . ?
C13 C14 1.408(5) . ?
C13 C12 1.426(5) . ?
C5 C4 1.406(5) . ?
C5 C6 1.423(5) . ?
C25 C26 1.406(5) . ?
C25 C24 1.418(5) . ?
C25 C15 1.452(5) . ?
C14 C15 1.398(5) . ?
C6 C7 1.398(5) . ?
C6 C23 1.459(5) . ?
C9 C10 1.375(5) . ?
C9 C8 1.380(5) . ?
C10 C11 1.422(5) . ?
C15 C16 1.435(5) . ?
C24 C29 1.408(5) . ?
C24 C12 1.460(5) . ?
C11 C12 1.393(5) . ?
C11 C71 1.515(5) . ?
C4 N1 1.362(5) . ?
C4 C3 1.398(5) . ?
C8 C7 1.417(5) . ?
C7 C36 1.523(5) . ?
N1 C1 1.352(5) . ?
C29 C28 1.368(6) . ?
C2 C1 1.362(5) . ?
C2 C3 1.437(6) . ?
C2 C30 1.508(5) . ?
C23 C22 1.406(5) . ?
C23 C18 1.424(6) . ?
C16 C17 1.362(5) . ?
C16 C33 1.509(5) . ?
C3 C18 1.460(5) . ?
C18 C19 1.401(6) . ?
C71 C72 1.519(6) . ?
C71 C73 1.527(6) . ?
C26 C27 1.366(6) . ?
C27 C28 1.378(6) . ?
C33 C34 1.512(6) . ?
C33 C35 1.529(6) . ?
C36 C69 1.466(7) . ?
C36 C70 1.526(8) . ?
C30 C32 1.518(6) . ?
C30 C31 1.530(6) . ?
C22 C21 1.374(7) . ?
C20 C21 1.367(8) . ?
C20 C19 1.367(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N3 C10 106.8(3) . . ?
C13 N3 B 128.7(3) . . ?
C10 N3 B 124.5(3) . . ?
C5 N2 C8 107.2(3) . . ?
C5 N2 B 127.9(3) . . ?
C8 N2 B 124.9(3) . . ?
C17 N4 C14 108.7(3) . . ?
N3 C13 C14 130.2(3) . . ?
N3 C13 C12 110.4(3) . . ?
C14 C13 C12 119.2(3) . . ?
N2 C5 C4 129.7(3) . . ?
N2 C5 C6 110.1(3) . . ?
C4 C5 C6 120.0(3) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 C15 122.8(3) . . ?
C24 C25 C15 119.2(3) . . ?
N4 C14 C15 108.3(3) . . ?
N4 C14 C13 129.6(3) . . ?
C15 C14 C13 122.0(3) . . ?
C7 C6 C5 106.5(3) . . ?
C7 C6 C23 134.4(3) . . ?
C5 C6 C23 119.0(3) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 N3 119.8(3) . . ?
C9 C10 C11 130.8(3) . . ?
N3 C10 C11 109.4(3) . . ?
C14 C15 C16 106.4(3) . . ?
C14 C15 C25 119.9(3) . . ?
C16 C15 C25 133.7(3) . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C12 122.5(3) . . ?
C25 C24 C12 119.4(3) . . ?
C12 C11 C10 106.7(3) . . ?
C12 C11 C71 128.0(3) . . ?
C10 C11 C71 125.0(3) . . ?
N1 C4 C3 107.9(3) . . ?
N1 C4 C5 129.9(3) . . ?
C3 C4 C5 122.2(3) . . ?
C11 C12 C13 106.5(3) . . ?
C11 C12 C24 133.8(3) . . ?
C13 C12 C24 119.6(3) . . ?
C9 C8 N2 119.6(3) . . ?
C9 C8 C7 131.1(3) . . ?
N2 C8 C7 109.3(3) . . ?
C6 C7 C8 106.6(3) . . ?
C6 C7 C36 128.5(4) . . ?
C8 C7 C36 124.5(4) . . ?
C1 N1 C4 109.2(3) . . ?
C28 C29 C24 121.7(4) . . ?
C1 C2 C3 106.1(3) . . ?
C1 C2 C30 123.7(4) . . ?
C3 C2 C30 130.0(4) . . ?
C22 C23 C18 118.1(4) . . ?
C22 C23 C6 122.1(4) . . ?
C18 C23 C6 119.8(3) . . ?
C17 C16 C15 106.0(3) . . ?
C17 C16 C33 123.5(4) . . ?
C15 C16 C33 130.5(4) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C18 119.3(4) . . ?
C2 C3 C18 134.2(4) . . ?
C19 C18 C23 118.3(4) . . ?
C19 C18 C3 122.5(4) . . ?
C23 C18 C3 119.2(3) . . ?
C11 C71 C72 112.6(3) . . ?
C11 C71 C73 112.7(3) . . ?
C72 C71 C73 111.6(4) . . ?
C27 C26 C25 122.0(4) . . ?
N4 C17 C16 110.5(3) . . ?
F2 B F1 106.2(3) . . ?
F2 B N2 110.5(3) . . ?
F1 B N2 110.6(3) . . ?
F2 B N3 111.1(3) . . ?
F1 B N3 110.5(3) . . ?
N2 B N3 108.0(3) . . ?
N1 C1 C2 110.2(4) . . ?
C26 C27 C28 119.9(4) . . ?
C16 C33 C34 112.0(4) . . ?
C16 C33 C35 111.0(4) . . ?
C34 C33 C35 109.6(4) . . ?
C69 C36 C7 114.8(4) . . ?
C69 C36 C70 110.4(5) . . ?
C7 C36 C70 111.6(4) . . ?
C2 C30 C32 112.2(4) . . ?
C2 C30 C31 111.1(4) . . ?
C32 C30 C31 109.3(4) . . ?
C21 C22 C23 121.3(5) . . ?
C29 C28 C27 120.0(4) . . ?
C21 C20 C19 120.6(5) . . ?
C20 C19 C18 121.3(5) . . ?
C20 C21 C22 120.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 946927'