# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_B1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 B2 F4 N6'
_chemical_formula_weight         650.33

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   P21/c

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

_cell_length_a                   24.7836(17)
_cell_length_b                   6.7289(3)
_cell_length_c                   20.9423(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.264(8)
_cell_angle_gamma                90.00
_cell_volume                     3184.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18476
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5589
_reflns_number_gt                4716
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0835P)²+2.8975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5589
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16152(11) 0.6328(4) 0.46507(13) 0.0370(6) Uani 1 1 d . . .
H1A H 0.1423 0.5713 0.4909 0.044 Uiso 1 1 calc R . .
C2 C 0.13324(10) 0.6302(4) 0.39286(12) 0.0298(5) Uani 1 1 d . . .
H2A H 0.0958 0.5676 0.3700 0.036 Uiso 1 1 calc R . .
C3 C 0.16039(9) 0.7204(3) 0.35426(11) 0.0233(5) Uani 1 1 d . . .
C4 C 0.21577(10) 0.8041(3) 0.39011(11) 0.0262(5) Uani 1 1 d . . .
H4A H 0.2364 0.8641 0.3656 0.031 Uiso 1 1 calc R . .
C5 C 0.24035(10) 0.7980(4) 0.46266(12) 0.0314(5) Uani 1 1 d . . .
H5A H 0.2784 0.8558 0.4869 0.038 Uiso 1 1 calc R . .
C6 C 0.13049(9) 0.7336(3) 0.27635(11) 0.0218(5) Uani 1 1 d . . .
C7 C 0.09324(9) 0.8953(3) 0.24647(11) 0.0233(5) Uani 1 1 d . . .
C8 C 0.07361(9) 1.0555(3) 0.27634(11) 0.0251(5) Uani 1 1 d . . .
C9 C 0.08502(11) 1.0942(3) 0.35128(12) 0.0310(5) Uani 1 1 d . . .
H9A H 0.0650 1.2171 0.3544 0.046 Uiso 1 1 calc R . .
H9B H 0.1277 1.1078 0.3792 0.046 Uiso 1 1 calc R . .
H9C H 0.0698 0.9831 0.3693 0.046 Uiso 1 1 calc R . .
C10 C 0.03857(10) 1.1728(4) 0.22076(12) 0.0299(5) Uani 1 1 d . . .
H10A H 0.0191 1.2912 0.2242 0.036 Uiso 1 1 calc R . .
C11 C 0.03629(10) 1.0895(3) 0.15852(12) 0.0282(5) Uani 1 1 d . . .
C12 C 0.00440(11) 1.1640(4) 0.08535(13) 0.0379(6) Uani 1 1 d . . .
H12A H 0.0109 1.0724 0.0528 0.057 Uiso 1 1 calc R . .
H12B H 0.0194 1.2960 0.0813 0.057 Uiso 1 1 calc R . .
H12C H -0.0381 1.1725 0.0739 0.057 Uiso 1 1 calc R . .
C13 C 0.13732(10) 0.4576(4) 0.13575(12) 0.0300(5) Uani 1 1 d . . .
C14 C 0.12192(13) 0.4331(4) 0.05931(13) 0.0402(6) Uani 1 1 d . . .
H14A H 0.0948 0.5393 0.0331 0.060 Uiso 1 1 calc R . .
H14B H 0.1028 0.3039 0.0436 0.060 Uiso 1 1 calc R . .
H14C H 0.1581 0.4401 0.0511 0.060 Uiso 1 1 calc R . .
C15 C 0.17506(11) 0.3392(4) 0.19098(12) 0.0322(5) Uani 1 1 d . . .
H15A H 0.1947 0.2225 0.1863 0.039 Uiso 1 1 calc R . .
C16 C 0.17911(10) 0.4195(3) 0.25338(12) 0.0276(5) Uani 1 1 d . . .
C17 C 0.21650(11) 0.3383(4) 0.32459(13) 0.0346(6) Uani 1 1 d . . .
H17A H 0.2368 0.2179 0.3198 0.052 Uiso 1 1 calc R . .
H17B H 0.1913 0.3060 0.3490 0.052 Uiso 1 1 calc R . .
H17C H 0.2459 0.4379 0.3515 0.052 Uiso 1 1 calc R . .
C18 C 0.14239(9) 0.5904(3) 0.23541(11) 0.0237(5) Uani 1 1 d . . .
C19 C 0.26337(11) 0.8372(4) 0.22728(13) 0.0365(6) Uani 1 1 d . . .
H19A H 0.2233 0.8029 0.2158 0.044 Uiso 1 1 calc R . .
C20 C 0.28588(10) 0.7968(4) 0.17816(12) 0.0312(5) Uani 1 1 d . . .
H20A H 0.2620 0.7355 0.1348 0.037 Uiso 1 1 calc R . .
C21 C 0.34399(9) 0.8479(3) 0.19383(11) 0.0224(5) Uani 1 1 d . . .
C22 C 0.37645(10) 0.9370(3) 0.25784(11) 0.0263(5) Uani 1 1 d . . .
H22A H 0.4163 0.9757 0.2702 0.032 Uiso 1 1 calc R . .
C23 C 0.34994(11) 0.9687(4) 0.30361(12) 0.0316(5) Uani 1 1 d . . .
H23A H 0.3729 1.0281 0.3476 0.038 Uiso 1 1 calc R . .
C24 C 0.37080(9) 0.8054(3) 0.14308(10) 0.0217(4) Uani 1 1 d . . .
C25 C 0.35939(9) 0.9328(3) 0.08659(11) 0.0229(5) Uani 1 1 d . . .
C26 C 0.32549(10) 1.1109(3) 0.06474(11) 0.0260(5) Uani 1 1 d . . .
C27 C 0.28979(11) 1.2155(4) 0.09751(12) 0.0320(5) Uani 1 1 d . . .
H27A H 0.2714 1.3341 0.0700 0.048 Uiso 1 1 calc R . .
H27B H 0.3157 1.2548 0.1454 0.048 Uiso 1 1 calc R . .
H27C H 0.2589 1.1261 0.0985 0.048 Uiso 1 1 calc R . .
C28 C 0.32961(10) 1.1695(3) 0.00387(12) 0.0289(5) Uani 1 1 d . . .
H28A H 0.3115 1.2840 -0.0229 0.035 Uiso 1 1 calc R . .
C29 C 0.36487(10) 1.0328(4) -0.01212(11) 0.0277(5) Uani 1 1 d . . .
C30 C 0.38140(12) 1.0341(4) -0.07313(13) 0.0366(6) Uani 1 1 d . . .
H30A H 0.4064 0.9187 -0.0704 0.055 Uiso 1 1 calc R . .
H30B H 0.4032 1.1562 -0.0723 0.055 Uiso 1 1 calc R . .
H30C H 0.3455 1.0282 -0.1167 0.055 Uiso 1 1 calc R . .
C31 C 0.45842(9) 0.4130(3) 0.12364(11) 0.0256(5) Uani 1 1 d . . .
C32 C 0.48840(11) 0.3170(4) 0.08284(12) 0.0333(5) Uani 1 1 d . . .
H32A H 0.4827 0.3986 0.0418 0.050 Uiso 1 1 calc R . .
H32B H 0.4715 0.1848 0.0675 0.050 Uiso 1 1 calc R . .
H32C H 0.5308 0.3045 0.1124 0.050 Uiso 1 1 calc R . .
C33 C 0.45564(10) 0.3482(3) 0.18594(11) 0.0275(5) Uani 1 1 d . . .
H33A H 0.4734 0.2309 0.2110 0.033 Uiso 1 1 calc R . .
C34 C 0.42283(10) 0.4828(3) 0.20493(11) 0.0255(5) Uani 1 1 d . . .
C35 C 0.40951(11) 0.4627(4) 0.26856(12) 0.0322(5) Uani 1 1 d . . .
H35A H 0.4280 0.3414 0.2941 0.048 Uiso 1 1 calc R . .
H35B H 0.3666 0.4554 0.2540 0.048 Uiso 1 1 calc R . .
H35C H 0.4253 0.5782 0.2991 0.048 Uiso 1 1 calc R . .
C36 C 0.40540(9) 0.6342(3) 0.15278(11) 0.0223(5) Uani 1 1 d . . .
N2 N 0.06851(8) 0.9214(3) 0.17375(9) 0.0243(4) Uani 1 1 d . . .
N1 N 0.11712(8) 0.6084(3) 0.16206(9) 0.0259(4) Uani 1 1 d . . .
N3 N 0.21442(9) 0.7170(3) 0.50070(10) 0.0373(5) Uani 1 1 d . . .
N5 N 0.38307(8) 0.8909(3) 0.03748(9) 0.0239(4) Uani 1 1 d . . .
N4 N 0.42874(8) 0.5854(3) 0.10409(9) 0.0233(4) Uani 1 1 d . . .
N6 N 0.29384(9) 0.9205(3) 0.28934(11) 0.0346(5) Uani 1 1 d . . .
B1 B 0.07697(12) 0.7803(4) 0.12015(13) 0.0280(6) Uani 1 1 d . . .
B2 B 0.42292(11) 0.7126(4) 0.03998(13) 0.0265(5) Uani 1 1 d . . .
F1 F 0.10404(7) 0.8814(2) 0.08334(7) 0.0411(4) Uani 1 1 d . . .
F2 F 0.02251(6) 0.7083(2) 0.07392(7) 0.0422(4) Uani 1 1 d . . .
F3 F 0.47826(6) 0.7764(2) 0.04771(8) 0.0408(4) Uani 1 1 d . . .
F4 F 0.39653(7) 0.6020(2) -0.02143(7) 0.0386(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.339(3) . ?
C1 C2 1.381(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.385(3) . ?
C3 C6 1.492(3) . ?
C4 C5 1.386(3) . ?
C5 N3 1.329(3) . ?
C6 C7 1.397(3) . ?
C6 C18 1.399(3) . ?
C7 N2 1.400(3) . ?
C7 C8 1.429(3) . ?
C8 C10 1.379(3) . ?
C8 C9 1.499(3) . ?
C10 C11 1.398(3) . ?
C11 N2 1.345(3) . ?
C11 C12 1.493(3) . ?
C13 N1 1.345(3) . ?
C13 C15 1.399(3) . ?
C13 C14 1.495(3) . ?
C15 C16 1.379(3) . ?
C16 C18 1.418(3) . ?
C16 C17 1.499(3) . ?
C18 N1 1.406(3) . ?
C19 N6 1.329(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.384(3) . ?
C21 C24 1.494(3) . ?
C22 C23 1.383(3) . ?
C23 N6 1.336(3) . ?
C24 C25 1.393(3) . ?
C24 C36 1.400(3) . ?
C25 N5 1.406(3) . ?
C25 C26 1.427(3) . ?
C26 C28 1.378(3) . ?
C26 C27 1.500(3) . ?
C28 C29 1.401(3) . ?
C29 N5 1.345(3) . ?
C29 C30 1.494(3) . ?
C31 N4 1.344(3) . ?
C31 C33 1.404(3) . ?
C31 C32 1.490(3) . ?
C33 C34 1.380(3) . ?
C34 C36 1.425(3) . ?
C34 C35 1.505(3) . ?
C36 N4 1.403(3) . ?
N2 B1 1.549(3) . ?
N1 B1 1.543(3) . ?
N5 B2 1.541(3) . ?
N4 B2 1.548(3) . ?
B1 F2 1.386(3) . ?
B1 F1 1.390(3) . ?
B2 F3 1.382(3) . ?
B2 F4 1.394(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
N3 C1 C2 123.8(2) . . ?
C1 C2 C3 118.9(2) . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 C6 120.34(19) . . ?
C2 C3 C6 121.4(2) . . ?
C3 C4 C5 118.3(2) . . ?
N3 C5 C4 124.5(2) . . ?
C7 C6 C18 121.90(19) . . ?
C7 C6 C3 118.42(19) . . ?
C18 C6 C3 119.62(19) . . ?
C6 C7 N2 119.91(19) . . ?
C6 C7 C8 132.3(2) . . ?
N2 C7 C8 107.81(19) . . ?
C10 C8 C7 105.78(19) . . ?
C10 C8 C9 124.5(2) . . ?
C7 C8 C9 129.7(2) . . ?
C8 C10 C11 109.2(2) . . ?
N2 C11 C10 108.84(19) . . ?
N2 C11 C12 122.6(2) . . ?
C10 C11 C12 128.6(2) . . ?
N1 C13 C15 109.0(2) . . ?
N1 C13 C14 123.2(2) . . ?
C15 C13 C14 127.8(2) . . ?
C16 C15 C13 108.9(2) . . ?
C15 C16 C18 106.1(2) . . ?
C15 C16 C17 125.1(2) . . ?
C18 C16 C17 128.8(2) . . ?
C6 C18 N1 119.94(19) . . ?
C6 C18 C16 132.0(2) . . ?
N1 C18 C16 107.98(18) . . ?
N6 C19 C20 124.7(2) . . ?
C21 C20 C19 118.3(2) . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 C24 120.50(19) . . ?
C22 C21 C24 121.35(19) . . ?
C23 C22 C21 119.0(2) . . ?
N6 C23 C22 123.7(2) . . ?
C25 C24 C36 121.87(19) . . ?
C25 C24 C21 119.46(19) . . ?
C36 C24 C21 118.64(18) . . ?
C24 C25 N5 119.85(19) . . ?
C24 C25 C26 132.6(2) . . ?
N5 C25 C26 107.56(18) . . ?
C28 C26 C25 106.23(19) . . ?
C28 C26 C27 124.8(2) . . ?
C25 C26 C27 128.9(2) . . ?
C26 C28 C29 108.9(2) . . ?
N5 C29 C28 109.00(19) . . ?
N5 C29 C30 122.8(2) . . ?
C28 C29 C30 128.2(2) . . ?
N4 C31 C33 108.74(19) . . ?
N4 C31 C32 122.6(2) . . ?
C33 C31 C32 128.7(2) . . ?
C34 C33 C31 108.9(2) . . ?
C33 C34 C36 106.10(19) . . ?
C33 C34 C35 124.5(2) . . ?
C36 C34 C35 129.4(2) . . ?
C24 C36 N4 119.90(19) . . ?
C24 C36 C34 132.40(19) . . ?
N4 C36 C34 107.68(19) . . ?
C11 N2 C7 108.41(18) . . ?
C11 N2 B1 125.98(18) . . ?
C7 N2 B1 125.61(18) . . ?
C13 N1 C18 108.01(19) . . ?
C13 N1 B1 126.44(19) . . ?
C18 N1 B1 125.42(18) . . ?
C5 N3 C1 116.3(2) . . ?
C29 N5 C25 108.31(18) . . ?
C29 N5 B2 125.85(18) . . ?
C25 N5 B2 125.83(18) . . ?
C31 N4 C36 108.57(18) . . ?
C31 N4 B2 125.85(18) . . ?
C36 N4 B2 125.55(18) . . ?
C19 N6 C23 116.2(2) . . ?
F2 B1 F1 109.71(19) . . ?
F2 B1 N1 110.5(2) . . ?
F1 B1 N1 109.68(19) . . ?
F2 B1 N2 109.74(19) . . ?
F1 B1 N2 110.0(2) . . ?
N1 B1 N2 107.17(17) . . ?
F3 B2 F4 109.92(18) . . ?
F3 B2 N5 110.7(2) . . ?
F4 B2 N5 109.44(19) . . ?
F3 B2 N4 109.63(19) . . ?
F4 B2 N4 110.25(19) . . ?
N5 B2 N4 106.85(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 1015448'
#######################################################################
#
#                 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_B2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 B F2 I2 N3'
_chemical_formula_weight         572.92

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

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

_cell_length_a                   16.771(3)
_cell_length_b                   15.274(3)
_cell_length_c                   7.6839(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1968.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7664
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             975
_reflns_number_gt                794
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1367P)²+3.1529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         975
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1500(6) 1.0045(5) 0.2500 0.0359(17) Uani 1 2 d S . .
C2 C -0.1746(6) 1.0990(6) 0.2500 0.050(3) Uani 1 2 d S . .
H2A H -0.1276 1.1349 0.2500 0.075 Uiso 1 2 d SR . .
H2B H -0.2057 1.1114 0.1480 0.075 Uiso 0.50 1 d PR . .
C3 C -0.1989(6) 0.9305(4) 0.2500 0.0356(18) Uani 1 2 d S . .
C4 C -0.1520(5) 0.8554(5) 0.2500 0.0341(16) Uani 1 2 d S . .
C5 C -0.1828(5) 0.7629(5) 0.2500 0.046(2) Uani 1 2 d S . .
H5A H -0.2400 0.7637 0.2500 0.069 Uiso 1 2 d SR . .
H5B H -0.1640 0.7330 0.1480 0.069 Uiso 0.50 1 d PR . .
C6 C -0.0726(5) 0.8858(4) 0.2500 0.0299(16) Uani 1 2 d S . .
C7 C 0.0000 0.8415(6) 0.2500 0.029(2) Uani 1 4 d S . .
C8 C 0.0000 0.7451(6) 0.2500 0.030(2) Uani 1 4 d S . .
C9 C 0.0000 0.6993(4) 0.0965(11) 0.0383(18) Uani 1 2 d S . .
H9A H 0.0000 0.7294 -0.0131 0.046 Uiso 1 2 d SR . .
C10 C 0.0000 0.6056(5) 0.1043(11) 0.043(2) Uani 1 2 d S . .
H10A H 0.0000 0.5736 -0.0032 0.052 Uiso 1 2 d SR . .
N1 N -0.0743(4) 0.9779(4) 0.2500 0.0312(14) Uani 1 2 d S . .
N2 N 0.0000 0.5613(5) 0.2500 0.041(3) Uani 1 4 d S . .
B1 B 0.0000 1.0394(8) 0.2500 0.034(3) Uani 1 4 d S . .
F1 F 0.0000 1.0919(3) 0.1032(6) 0.0421(12) Uani 1 2 d S . .
I1 I -0.32284(4) 0.93555(5) 0.2500 0.0649(6) Uani 1 2 d S . .


_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 N1 1.333(11) . ?
C1 C3 1.396(12) . ?
C1 C2 1.501(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C4 1.390(11) . ?
C3 I1 2.080(10) . ?
C4 C6 1.411(11) . ?
C4 C5 1.504(10) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9600 . ?
C6 C7 1.393(9) . ?
C6 N1 1.407(10) . ?
C7 C6 1.393(9) 3 ?
C7 C8 1.473(14) . ?
C8 C9 1.371(9) . ?
C8 C9 1.371(9) 10_556 ?
C9 C10 1.431(10) . ?
C9 H9A 0.9600 . ?
C10 N2 1.308(9) . ?
C10 H10A 0.9600 . ?
N1 B1 1.561(10) . ?
N2 C10 1.308(9) 10_556 ?
B1 F1 1.384(9) 10_556 ?
B1 F1 1.384(9) . ?
B1 N1 1.561(10) 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
N1 C1 C3 108.2(6) . . ?
N1 C1 C2 123.7(8) . . ?
C3 C1 C2 128.1(9) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 109.5 . . ?
C4 C3 C1 109.6(9) . . ?
C4 C3 I1 126.6(6) . . ?
C1 C3 I1 123.8(6) . . ?
C3 C4 C6 105.2(7) . . ?
C3 C4 C5 125.5(8) . . ?
C6 C4 C5 129.3(7) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C7 C6 N1 120.3(7) . . ?
C7 C6 C4 131.7(7) . . ?
N1 C6 C4 108.0(6) . . ?
C6 C7 C6 121.8(9) 3 . ?
C6 C7 C8 119.1(5) 3 . ?
C6 C7 C8 119.1(5) . . ?
C9 C8 C9 118.6(9) . 10_556 ?
C9 C8 C7 120.7(5) . . ?
C9 C8 C7 120.7(5) 10_556 . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 121.1 . . ?
N2 C10 C9 123.5(8) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.3 . . ?
C1 N1 C6 108.9(6) . . ?
C1 N1 B1 125.3(6) . . ?
C6 N1 B1 125.8(6) . . ?
C10 N2 C10 117.7(9) 10_556 . ?
F1 B1 F1 109.2(10) 10_556 . ?
F1 B1 N1 110.40(15) 10_556 . ?
F1 B1 N1 110.40(15) . . ?
F1 B1 N1 110.40(15) 10_556 3 ?
F1 B1 N1 110.40(15) . 3 ?
N1 B1 N1 106.0(9) . 3 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.262
_database_code_depnum_ccdc_archive 'CCDC 1015449'
#######################################################################
#
#                 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_B3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 B2 F4 N6'
_chemical_formula_weight         650.33

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   P21

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

_cell_length_a                   7.1055(3)
_cell_length_b                   12.1329(6)
_cell_length_c                   19.1171(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1670(10)
_cell_angle_gamma                90.00
_cell_volume                     1638.55(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10658
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5660
_reflns_number_gt                3869
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1227P)²+0.5876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.044(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(14)
_refine_ls_number_reflns         5660
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.2339
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7413(9) 0.6700(5) -0.2385(3) 0.0365(14) Uani 1 1 d . . .
B2 B 0.5473(9) 0.6616(6) 0.2618(3) 0.0399(15) Uani 1 1 d . . .
N1 N 0.6549(6) 0.6772(4) -0.1691(2) 0.0351(10) Uani 1 1 d . . .
N2 N 0.9235(6) 0.6038(4) -0.2264(2) 0.0390(11) Uani 1 1 d . . .
N3 N 0.9516(7) 0.3523(5) 0.0354(3) 0.0548(14) Uani 1 1 d . . .
N4 N 0.3833(6) 0.6807(4) 0.3068(2) 0.0373(11) Uani 1 1 d . . .
N5 N 0.6752(6) 0.5727(4) 0.2974(2) 0.0362(10) Uani 1 1 d . . .
N6 N 0.3229(7) 0.3053(5) 0.4992(3) 0.0534(13) Uani 1 1 d . . .
F1 F 0.6166(5) 0.6181(4) -0.28973(16) 0.0604(10) Uani 1 1 d . . .
F2 F 0.7792(5) 0.7763(3) -0.26345(18) 0.0573(10) Uani 1 1 d . . .
F3 F 0.4790(5) 0.6299(3) 0.19364(15) 0.0589(10) Uani 1 1 d . . .
F4 F 0.6491(5) 0.7602(3) 0.25773(18) 0.0532(9) Uani 1 1 d . . .
C1 C 0.5003(8) 0.7360(5) -0.1564(3) 0.0435(13) Uani 1 1 d . . .
C2 C 0.4743(8) 0.7266(5) -0.0851(3) 0.0479(15) Uani 1 1 d . . .
H2A H 0.3742 0.7591 -0.0630 0.057 Uiso 1 1 calc R . .
C3 C 0.6197(8) 0.6617(5) -0.0516(3) 0.0400(13) Uani 1 1 d . . .
C4 C 0.7360(7) 0.6325(5) -0.1051(3) 0.0348(11) Uani 1 1 d . . .
C5 C 0.3802(9) 0.7953(6) -0.2119(3) 0.0578(17) Uani 1 1 d . . .
H5A H 0.4348 0.7884 -0.2566 0.087 Uiso 1 1 calc R . .
H5B H 0.3736 0.8734 -0.1992 0.087 Uiso 1 1 calc R . .
H5C H 0.2526 0.7637 -0.2166 0.087 Uiso 1 1 calc R . .
C6 C 0.6450(9) 0.6354(6) 0.0250(3) 0.0502(15) Uani 1 1 d . . .
H6B H 0.5405 0.6674 0.0477 0.075 Uiso 1 1 calc R . .
H6C H 0.7653 0.6662 0.0462 0.075 Uiso 1 1 calc R . .
H6D H 0.6460 0.5552 0.0313 0.075 Uiso 1 1 calc R . .
C7 C 0.9004(7) 0.5725(4) -0.1026(2) 0.0328(11) Uani 1 1 d . . .
C8 C 1.0005(7) 0.5591(4) -0.1619(2) 0.0339(12) Uani 1 1 d . . .
C9 C 1.1679(8) 0.5000(5) -0.1727(3) 0.0402(13) Uani 1 1 d . . .
C10 C 1.1888(8) 0.5123(6) -0.2438(3) 0.0523(16) Uani 1 1 d . . .
H10A H 1.2890 0.4821 -0.2669 0.063 Uiso 1 1 calc R . .
C11 C 1.0428(9) 0.5745(5) -0.2755(3) 0.0484(15) Uani 1 1 d . . .
C12 C 1.0004(12) 0.6047(7) -0.3511(3) 0.075(2) Uani 1 1 d . . .
H12A H 0.8854 0.6498 -0.3573 0.112 Uiso 1 1 calc R . .
H12B H 0.9811 0.5375 -0.3794 0.112 Uiso 1 1 calc R . .
H12C H 1.1066 0.6466 -0.3663 0.112 Uiso 1 1 calc R . .
C13 C 1.2999(8) 0.4348(6) -0.1219(3) 0.0523(16) Uani 1 1 d . . .
H13A H 1.4020 0.4040 -0.1465 0.078 Uiso 1 1 calc R . .
H13B H 1.2299 0.3747 -0.1022 0.078 Uiso 1 1 calc R . .
H13C H 1.3539 0.4831 -0.0838 0.078 Uiso 1 1 calc R . .
C14 C 0.9743(7) 0.5143(5) -0.0364(3) 0.0359(12) Uani 1 1 d . . .
C15 C 0.9001(8) 0.4115(5) -0.0224(3) 0.0446(14) Uani 1 1 d . . .
H15A H 0.8066 0.3813 -0.0562 0.054 Uiso 1 1 calc R . .
C16 C 1.0893(9) 0.3966(5) 0.0804(3) 0.0505(16) Uani 1 1 d . . .
H16A H 1.1318 0.3555 0.1214 0.061 Uiso 1 1 calc R . .
C17 C 1.1730(8) 0.4966(5) 0.0715(3) 0.0470(15) Uani 1 1 d . . .
H17A H 1.2692 0.5239 0.1055 0.056 Uiso 1 1 calc R . .
C18 C 1.1130(7) 0.5570(5) 0.0114(3) 0.0381(12) Uani 1 1 d . . .
H18A H 1.1673 0.6268 0.0035 0.046 Uiso 1 1 calc R . .
C19 C 0.2438(8) 0.7557(5) 0.2954(3) 0.0462(14) Uani 1 1 d . . .
C20 C 0.1233(8) 0.7475(5) 0.3478(3) 0.0458(14) Uani 1 1 d . . .
H20A H 0.0149 0.7922 0.3513 0.055 Uiso 1 1 calc R . .
C21 C 0.1856(7) 0.6643(5) 0.3941(3) 0.0381(13) Uani 1 1 d . . .
C22 C 0.3533(7) 0.6222(5) 0.3671(3) 0.0371(12) Uani 1 1 d . . .
C23 C 0.2300(10) 0.8322(6) 0.2338(3) 0.0594(17) Uani 1 1 d . . .
H23A H 0.3362 0.8189 0.2062 0.089 Uiso 1 1 calc R . .
H23B H 0.2340 0.9086 0.2505 0.089 Uiso 1 1 calc R . .
H23C H 0.1105 0.8192 0.2043 0.089 Uiso 1 1 calc R . .
C24 C 0.0959(7) 0.6284(5) 0.4567(3) 0.0452(14) Uani 1 1 d . . .
H24A H -0.0174 0.6730 0.4609 0.068 Uiso 1 1 calc R . .
H24B H 0.1854 0.6380 0.4989 0.068 Uiso 1 1 calc R . .
H24C H 0.0601 0.5506 0.4516 0.068 Uiso 1 1 calc R . .
C25 C 0.4801(7) 0.5390(4) 0.3922(2) 0.0340(11) Uani 1 1 d . . .
C26 C 0.6387(7) 0.5155(5) 0.3588(3) 0.0371(12) Uani 1 1 d . . .
C27 C 0.7892(8) 0.4383(5) 0.3737(3) 0.0411(13) Uani 1 1 d . . .
C28 C 0.9069(8) 0.4512(5) 0.3224(3) 0.0452(14) Uani 1 1 d . . .
H28A H 1.0196 0.4103 0.3192 0.054 Uiso 1 1 calc R . .
C29 C 0.8385(8) 0.5324(5) 0.2760(3) 0.0424(13) Uani 1 1 d . . .
C30 C 0.9154(9) 0.5739(6) 0.2121(3) 0.0557(17) Uani 1 1 d . . .
H30A H 0.8334 0.6326 0.1908 0.084 Uiso 1 1 calc R . .
H30B H 0.9206 0.5135 0.1783 0.084 Uiso 1 1 calc R . .
H30C H 1.0431 0.6031 0.2247 0.084 Uiso 1 1 calc R . .
C31 C 0.8160(8) 0.3598(5) 0.4338(3) 0.0544(16) Uani 1 1 d . . .
H31A H 0.9313 0.3166 0.4306 0.082 Uiso 1 1 calc R . .
H31B H 0.7069 0.3101 0.4321 0.082 Uiso 1 1 calc R . .
H31C H 0.8274 0.4010 0.4781 0.082 Uiso 1 1 calc R . .
C32 C 0.4414(7) 0.4730(5) 0.4548(2) 0.0355(12) Uani 1 1 d . . .
C33 C 0.3616(8) 0.3715(4) 0.4464(3) 0.0401(13) Uani 1 1 d . . .
H33A H 0.3310 0.3454 0.3997 0.048 Uiso 1 1 calc R . .
C34 C 0.3730(8) 0.3445(6) 0.5638(3) 0.0552(18) Uani 1 1 d . . .
H34A H 0.3463 0.3001 0.6025 0.066 Uiso 1 1 calc R . .
C35 C 0.4605(9) 0.4444(5) 0.5786(3) 0.0469(14) Uani 1 1 d . . .
H35A H 0.4960 0.4669 0.6258 0.056 Uiso 1 1 calc R . .
C36 C 0.4954(8) 0.5116(5) 0.5222(3) 0.0458(14) Uani 1 1 d . . .
H36A H 0.5543 0.5815 0.5297 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.398(7) . ?
B1 F2 1.411(7) . ?
B1 N2 1.521(8) . ?
B1 N1 1.523(7) . ?
B2 F3 1.395(7) . ?
B2 F4 1.404(7) . ?
B2 N5 1.523(8) . ?
B2 N4 1.539(7) . ?
N1 C1 1.354(7) . ?
N1 C4 1.404(6) . ?
N2 C11 1.377(6) . ?
N2 C8 1.402(6) . ?
N3 C15 1.336(7) . ?
N3 C16 1.343(8) . ?
N4 C19 1.345(7) . ?
N4 C22 1.391(7) . ?
N5 C29 1.361(7) . ?
N5 C26 1.411(6) . ?
N6 C34 1.336(8) . ?
N6 C33 1.341(7) . ?
C1 C2 1.400(8) . ?
C1 C5 1.475(8) . ?
C2 C3 1.398(8) . ?
C3 C4 1.428(7) . ?
C3 C6 1.490(7) . ?
C4 C7 1.372(7) . ?
C7 C8 1.412(7) . ?
C7 C14 1.493(7) . ?
C8 C9 1.423(7) . ?
C9 C10 1.392(8) . ?
C9 C13 1.502(8) . ?
C10 C11 1.370(8) . ?
C11 C12 1.490(8) . ?
C14 C18 1.371(7) . ?
C14 C15 1.392(8) . ?
C16 C17 1.370(9) . ?
C17 C18 1.392(8) . ?
C19 C20 1.390(8) . ?
C19 C23 1.495(8) . ?
C20 C21 1.384(8) . ?
C21 C22 1.441(7) . ?
C21 C24 1.480(7) . ?
C22 C25 1.402(7) . ?
C25 C26 1.383(7) . ?
C25 C32 1.491(7) . ?
C26 C27 1.428(7) . ?
C27 C28 1.365(8) . ?
C27 C31 1.488(8) . ?
C28 C29 1.379(8) . ?
C29 C30 1.480(8) . ?
C32 C33 1.359(8) . ?
C32 C36 1.385(7) . ?
C34 C35 1.378(9) . ?
C35 C36 1.395(8) . ?

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
F1 B1 F2 107.8(5) . . ?
F1 B1 N2 109.5(4) . . ?
F2 B1 N2 110.2(5) . . ?
F1 B1 N1 110.6(4) . . ?
F2 B1 N1 110.6(4) . . ?
N2 B1 N1 108.3(4) . . ?
F3 B2 F4 108.2(5) . . ?
F3 B2 N5 110.7(5) . . ?
F4 B2 N5 110.0(4) . . ?
F3 B2 N4 110.8(5) . . ?
F4 B2 N4 109.2(5) . . ?
N5 B2 N4 108.0(4) . . ?
C1 N1 C4 108.2(4) . . ?
C1 N1 B1 126.7(4) . . ?
C4 N1 B1 124.8(4) . . ?
C11 N2 C8 106.8(4) . . ?
C11 N2 B1 127.5(5) . . ?
C8 N2 B1 125.7(4) . . ?
C15 N3 C16 115.5(5) . . ?
C19 N4 C22 107.7(4) . . ?
C19 N4 B2 126.9(5) . . ?
C22 N4 B2 125.4(4) . . ?
C29 N5 C26 108.2(4) . . ?
C29 N5 B2 127.3(4) . . ?
C26 N5 B2 124.5(4) . . ?
C34 N6 C33 115.3(5) . . ?
N1 C1 C2 109.0(5) . . ?
N1 C1 C5 123.1(5) . . ?
C2 C1 C5 127.8(5) . . ?
C3 C2 C1 108.9(5) . . ?
C2 C3 C4 105.5(5) . . ?
C2 C3 C6 125.2(5) . . ?
C4 C3 C6 129.3(5) . . ?
C7 C4 N1 120.3(4) . . ?
C7 C4 C3 131.4(5) . . ?
N1 C4 C3 108.3(4) . . ?
C4 C7 C8 122.2(5) . . ?
C4 C7 C14 120.1(4) . . ?
C8 C7 C14 117.7(5) . . ?
N2 C8 C7 118.7(4) . . ?
N2 C8 C9 108.7(4) . . ?
C7 C8 C9 132.5(5) . . ?
C10 C9 C8 105.5(5) . . ?
C10 C9 C13 124.3(5) . . ?
C8 C9 C13 130.2(5) . . ?
C11 C10 C9 109.6(5) . . ?
C10 C11 N2 109.5(5) . . ?
C10 C11 C12 128.9(5) . . ?
N2 C11 C12 121.5(6) . . ?
C18 C14 C15 118.0(5) . . ?
C18 C14 C7 123.2(5) . . ?
C15 C14 C7 118.8(5) . . ?
N3 C15 C14 124.5(5) . . ?
N3 C16 C17 124.8(6) . . ?
C16 C17 C18 118.0(5) . . ?
C14 C18 C17 119.1(5) . . ?
N4 C19 C20 109.6(5) . . ?
N4 C19 C23 122.2(5) . . ?
C20 C19 C23 128.2(5) . . ?
C21 C20 C19 109.5(5) . . ?
C20 C21 C22 104.5(4) . . ?
C20 C21 C24 126.5(5) . . ?
C22 C21 C24 129.0(5) . . ?
N4 C22 C25 120.1(4) . . ?
N4 C22 C21 108.8(5) . . ?
C25 C22 C21 131.2(5) . . ?
C26 C25 C22 121.1(5) . . ?
C26 C25 C32 119.3(5) . . ?
C22 C25 C32 119.6(4) . . ?
C25 C26 N5 120.9(5) . . ?
C25 C26 C27 132.3(5) . . ?
N5 C26 C27 106.7(4) . . ?
C28 C27 C26 106.6(5) . . ?
C28 C27 C31 126.2(5) . . ?
C26 C27 C31 127.2(5) . . ?
C27 C28 C29 110.1(5) . . ?
N5 C29 C28 108.4(5) . . ?
N5 C29 C30 121.9(5) . . ?
C28 C29 C30 129.7(5) . . ?
C33 C32 C36 119.2(5) . . ?
C33 C32 C25 120.1(5) . . ?
C36 C32 C25 120.6(5) . . ?
N6 C33 C32 124.8(5) . . ?
N6 C34 C35 124.9(5) . . ?
C34 C35 C36 118.0(5) . . ?
C32 C36 C35 117.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 1015450'
#######################################################################
#
#                 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_Co-B1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 B Cl Co F2 N7 O4'
_chemical_formula_weight         649.78

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.3736(11)
_cell_length_b                   14.8242(11)
_cell_length_c                   14.1707(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.653(2)
_cell_angle_gamma                90.00
_cell_volume                     2992.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22496
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5261
_reflns_number_gt                3027
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1340P)²+0.0000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0027(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5261
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2570
_refine_ls_wR_factor_gt          0.1824
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.004

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
Co1 Co 0.09679(6) 0.06824(5) 0.27839(6) 0.0393(3) Uani 1 1 d . . .
Cl1 Cl 0.02305(12) 0.18483(10) 0.20308(12) 0.0506(5) Uani 1 1 d . . .
C1 C -0.1114(5) -0.1131(4) 0.1652(6) 0.076(3) Uani 1 1 d . . .
H1A H -0.1530 -0.1055 0.2122 0.113 Uiso 1 1 calc R . .
H1B H -0.0913 -0.1748 0.1647 0.113 Uiso 1 1 calc R . .
H1C H -0.1436 -0.0974 0.1036 0.113 Uiso 1 1 calc R . .
C2 C -0.0282(5) -0.0535(4) 0.1884(6) 0.0541(19) Uani 1 1 d . . .
C3 C 0.0496(5) -0.0481(4) 0.1312(5) 0.0506(17) Uani 1 1 d . . .
C4 C 0.0534(6) -0.1075(5) 0.0448(6) 0.084(3) Uani 1 1 d . . .
H4A H 0.1096 -0.0945 0.0174 0.126 Uiso 1 1 calc R . .
H4B H -0.0004 -0.0959 -0.0013 0.126 Uiso 1 1 calc R . .
H4C H 0.0536 -0.1697 0.0636 0.126 Uiso 1 1 calc R . .
C5 C 0.1561(5) 0.1669(4) 0.4378(5) 0.0487(17) Uani 1 1 d . . .
C6 C 0.1620(6) 0.2047(5) 0.5366(5) 0.066(2) Uani 1 1 d . . .
H6A H 0.1058 0.1899 0.5631 0.099 Uiso 1 1 calc R . .
H6B H 0.1685 0.2691 0.5342 0.099 Uiso 1 1 calc R . .
H6C H 0.2153 0.1795 0.5756 0.099 Uiso 1 1 calc R . .
C7 C 0.2299(4) 0.1756(4) 0.3753(5) 0.0493(17) Uani 1 1 d . . .
C8 C 0.3192(5) 0.2276(5) 0.4017(6) 0.072(2) Uani 1 1 d . . .
H8A H 0.3566 0.2245 0.3504 0.108 Uiso 1 1 calc R . .
H8B H 0.3536 0.2021 0.4581 0.108 Uiso 1 1 calc R . .
H8C H 0.3046 0.2895 0.4133 0.108 Uiso 1 1 calc R . .
C9 C 0.2518(4) -0.0532(4) 0.3329(5) 0.0474(17) Uani 1 1 d . . .
H9A H 0.2780 -0.0229 0.2855 0.057 Uiso 1 1 calc R . .
C10 C 0.3061(5) -0.1174(4) 0.3860(5) 0.0484(17) Uani 1 1 d . . .
H10A H 0.3670 -0.1298 0.3745 0.058 Uiso 1 1 calc R . .
C11 C 0.2668(4) -0.1627(4) 0.4569(4) 0.0402(15) Uani 1 1 d . . .
C12 C 0.1756(4) -0.1437(4) 0.4688(5) 0.0474(17) Uani 1 1 d . . .
H12A H 0.1474 -0.1749 0.5144 0.057 Uiso 1 1 calc R . .
C13 C 0.1259(5) -0.0796(4) 0.4143(5) 0.0456(16) Uani 1 1 d . . .
H13A H 0.0643 -0.0678 0.4240 0.055 Uiso 1 1 calc R . .
C14 C 0.3250(4) -0.2287(4) 0.5193(4) 0.0391(15) Uani 1 1 d . . .
C15 C 0.3740(4) -0.1995(4) 0.6057(5) 0.0440(16) Uani 1 1 d . . .
C16 C 0.3865(5) -0.1121(4) 0.6474(6) 0.060(2) Uani 1 1 d . . .
C17 C 0.3424(6) -0.0231(4) 0.6144(6) 0.073(2) Uani 1 1 d . . .
H17A H 0.3655 0.0236 0.6584 0.110 Uiso 1 1 calc R . .
H17B H 0.2754 -0.0273 0.6115 0.110 Uiso 1 1 calc R . .
H17C H 0.3582 -0.0089 0.5523 0.110 Uiso 1 1 calc R . .
C18 C 0.4459(5) -0.1235(4) 0.7302(5) 0.0548(19) Uani 1 1 d . . .
H18A H 0.4662 -0.0779 0.7732 0.066 Uiso 1 1 calc R . .
C19 C 0.4713(4) -0.2141(4) 0.7404(5) 0.0467(16) Uani 1 1 d . . .
C20 C 0.5343(5) -0.2571(4) 0.8205(5) 0.0508(17) Uani 1 1 d . . .
H20A H 0.5393 -0.3205 0.8084 0.076 Uiso 1 1 calc R . .
H20B H 0.5085 -0.2483 0.8789 0.076 Uiso 1 1 calc R . .
H20C H 0.5954 -0.2300 0.8256 0.076 Uiso 1 1 calc R . .
C21 C 0.3628(4) -0.4647(4) 0.5078(5) 0.0452(16) Uani 1 1 d . . .
C22 C 0.4012(5) -0.5494(3) 0.5533(5) 0.0489(17) Uani 1 1 d . . .
H22A H 0.4349 -0.5360 0.6148 0.073 Uiso 1 1 calc R . .
H22B H 0.4429 -0.5769 0.5142 0.073 Uiso 1 1 calc R . .
H22C H 0.3505 -0.5900 0.5604 0.073 Uiso 1 1 calc R . .
C23 C 0.3098(4) -0.4548(4) 0.4196(5) 0.0483(17) Uani 1 1 d . . .
H23A H 0.2930 -0.5014 0.3767 0.058 Uiso 1 1 calc R . .
C24 C 0.2854(4) -0.3648(4) 0.4045(5) 0.0447(16) Uani 1 1 d . . .
C25 C 0.2284(5) -0.3249(5) 0.3174(5) 0.061(2) Uani 1 1 d . . .
H25A H 0.2097 -0.3720 0.2723 0.091 Uiso 1 1 calc R . .
H25B H 0.2656 -0.2813 0.2891 0.091 Uiso 1 1 calc R . .
H25C H 0.1735 -0.2961 0.3354 0.091 Uiso 1 1 calc R . .
C26 C 0.3274(4) -0.3195(4) 0.4907(4) 0.0387(14) Uani 1 1 d . . .
N1 N 0.3764(3) -0.3833(3) 0.5506(4) 0.0399(12) Uani 1 1 d . . .
N2 N 0.4286(3) -0.2604(3) 0.6656(4) 0.0431(13) Uani 1 1 d . . .
N3 N 0.1634(3) -0.0322(3) 0.3461(4) 0.0390(12) Uani 1 1 d . . .
N4 N 0.1107(4) 0.0118(3) 0.1613(4) 0.0472(14) Uani 1 1 d . . .
N5 N -0.0155(4) -0.0005(3) 0.2623(4) 0.0492(14) Uani 1 1 d . . .
N6 N 0.2083(3) 0.1351(3) 0.2941(4) 0.0439(13) Uani 1 1 d . . .
N7 N 0.0846(4) 0.1204(3) 0.3964(4) 0.0417(13) Uani 1 1 d . . .
B1 B 0.4377(5) -0.3623(4) 0.6455(5) 0.0377(16) Uani 1 1 d . . .
F1 F 0.4085(2) -0.4132(2) 0.7184(2) 0.0535(10) Uani 1 1 d . . .
F2 F 0.5312(2) -0.3846(2) 0.6389(3) 0.0523(10) Uani 1 1 d . . .
O1 O 0.1835(3) 0.0279(3) 0.1130(3) 0.0599(13) Uani 1 1 d . . .
H1D H 0.2156 0.0658 0.1488 0.072 Uiso 1 1 d R . .
O2 O -0.0803(3) 0.0052(3) 0.3225(4) 0.0576(13) Uani 1 1 d . . .
O3 O 0.2665(3) 0.1375(3) 0.2274(3) 0.0554(12) Uani 1 1 d . . .
O4 O 0.0089(3) 0.1076(3) 0.4406(3) 0.0570(13) Uani 1 1 d . . .
H4D H -0.0248 0.0725 0.4029 0.068 Uiso 1 1 d R . .


_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
Co1 N7 1.871(5) . ?
Co1 N6 1.872(5) . ?
Co1 N4 1.892(5) . ?
Co1 N5 1.897(5) . ?
Co1 N3 1.952(5) . ?
Co1 Cl1 2.2243(16) . ?
C1 C2 1.488(8) . ?
C2 N5 1.302(8) . ?
C2 C3 1.467(10) . ?
C3 N4 1.282(8) . ?
C3 C4 1.515(9) . ?
C5 N7 1.309(8) . ?
C5 C7 1.476(9) . ?
C5 C6 1.500(9) . ?
C7 N6 1.297(8) . ?
C7 C8 1.502(9) . ?
C9 N3 1.344(7) . ?
C9 C10 1.388(8) . ?
C10 C11 1.389(8) . ?
C11 C12 1.373(8) . ?
C11 C14 1.499(8) . ?
C12 C13 1.365(8) . ?
C13 N3 1.362(8) . ?
C14 C15 1.397(8) . ?
C14 C26 1.406(7) . ?
C15 N2 1.405(7) . ?
C15 C16 1.425(8) . ?
C16 C18 1.367(9) . ?
C16 C17 1.512(9) . ?
C18 C19 1.394(8) . ?
C19 N2 1.340(8) . ?
C19 C20 1.497(8) . ?
C21 N1 1.353(7) . ?
C21 C23 1.382(8) . ?
C21 C22 1.484(8) . ?
C23 C24 1.388(8) . ?
C24 C26 1.453(8) . ?
C24 C25 1.509(9) . ?
C26 N1 1.397(7) . ?
N1 B1 1.539(8) . ?
N2 B1 1.546(8) . ?
N4 O1 1.346(6) . ?
N5 O2 1.347(7) . ?
N6 O3 1.344(6) . ?
N7 O4 1.340(6) . ?
B1 F1 1.388(7) . ?
B1 F2 1.399(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
N7 Co1 N6 81.6(2) . . ?
N7 Co1 N4 178.0(2) . . ?
N6 Co1 N4 98.6(2) . . ?
N7 Co1 N5 98.6(3) . . ?
N6 Co1 N5 179.5(2) . . ?
N4 Co1 N5 81.0(2) . . ?
N7 Co1 N3 88.5(2) . . ?
N6 Co1 N3 89.4(2) . . ?
N4 Co1 N3 89.5(2) . . ?
N5 Co1 N3 90.2(2) . . ?
N7 Co1 Cl1 90.70(15) . . ?
N6 Co1 Cl1 89.50(15) . . ?
N4 Co1 Cl1 91.28(15) . . ?
N5 Co1 Cl1 90.93(15) . . ?
N3 Co1 Cl1 178.72(15) . . ?
N5 C2 C3 112.1(6) . . ?
N5 C2 C1 123.9(7) . . ?
C3 C2 C1 124.0(7) . . ?
N4 C3 C2 113.1(6) . . ?
N4 C3 C4 125.0(7) . . ?
C2 C3 C4 121.8(7) . . ?
N7 C5 C7 111.1(6) . . ?
N7 C5 C6 124.0(7) . . ?
C7 C5 C6 124.9(6) . . ?
N6 C7 C5 112.6(6) . . ?
N6 C7 C8 123.7(7) . . ?
C5 C7 C8 123.7(6) . . ?
N3 C9 C10 123.9(6) . . ?
C11 C10 C9 118.0(6) . . ?
C12 C11 C10 118.5(6) . . ?
C12 C11 C14 121.9(5) . . ?
C10 C11 C14 119.6(6) . . ?
C13 C12 C11 120.6(6) . . ?
C12 C13 N3 122.3(6) . . ?
C15 C14 C26 121.4(5) . . ?
C15 C14 C11 119.4(5) . . ?
C26 C14 C11 119.2(5) . . ?
C14 C15 N2 120.4(5) . . ?
C14 C15 C16 131.8(6) . . ?
N2 C15 C16 107.7(6) . . ?
C18 C16 C15 105.9(5) . . ?
C18 C16 C17 124.2(6) . . ?
C15 C16 C17 129.9(7) . . ?
C16 C18 C19 109.4(6) . . ?
N2 C19 C18 109.0(6) . . ?
N2 C19 C20 123.3(5) . . ?
C18 C19 C20 127.7(6) . . ?
N1 C21 C23 109.9(5) . . ?
N1 C21 C22 122.5(6) . . ?
C23 C21 C22 127.7(6) . . ?
C21 C23 C24 109.8(6) . . ?
C23 C24 C26 104.3(6) . . ?
C23 C24 C25 126.9(6) . . ?
C26 C24 C25 128.7(5) . . ?
N1 C26 C14 120.1(5) . . ?
N1 C26 C24 108.4(5) . . ?
C14 C26 C24 131.4(6) . . ?
C21 N1 C26 107.5(5) . . ?
C21 N1 B1 127.2(5) . . ?
C26 N1 B1 125.3(4) . . ?
C19 N2 C15 108.0(5) . . ?
C19 N2 B1 127.2(5) . . ?
C15 N2 B1 124.8(5) . . ?
C9 N3 C13 116.7(5) . . ?
C9 N3 Co1 121.3(4) . . ?
C13 N3 Co1 121.8(4) . . ?
C3 N4 O1 119.9(6) . . ?
C3 N4 Co1 116.8(5) . . ?
O1 N4 Co1 123.2(4) . . ?
C2 N5 O2 120.8(6) . . ?
C2 N5 Co1 116.5(5) . . ?
O2 N5 Co1 122.6(4) . . ?
C7 N6 O3 120.9(5) . . ?
C7 N6 Co1 116.8(5) . . ?
O3 N6 Co1 122.2(4) . . ?
C5 N7 O4 120.1(5) . . ?
C5 N7 Co1 117.2(5) . . ?
O4 N7 Co1 122.5(4) . . ?
F1 B1 F2 108.0(5) . . ?
F1 B1 N1 110.3(5) . . ?
F2 B1 N1 109.6(5) . . ?
F1 B1 N2 110.6(5) . . ?
F2 B1 N2 110.5(5) . . ?
N1 B1 N2 107.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 1015451'
#######################################################################
#
#                 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_Co-B2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 B Cl Co F2 I2 N7 O4'
_chemical_formula_weight         901.56

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   8.6580(3)
_cell_length_b                   13.6093(5)
_cell_length_c                   30.6990(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9690(10)
_cell_angle_gamma                90.00
_cell_volume                     3612.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27213
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6349
_reflns_number_gt                4683
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1045P)²+16.5415P] where P=(Fo²+2Fc²)/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         6349
_refine_ls_number_parameters     451
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.002

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
Co1 Co 0.42582(10) 0.92405(6) 0.21578(3) 0.0222(2) Uani 1 1 d . . .
Cl1 Cl 0.2283(2) 0.92234(13) 0.25955(6) 0.0331(4) Uani 1 1 d . . .
I1 I 1.01350(10) 1.39684(5) 0.10537(3) 0.0730(3) Uani 1 1 d . . .
I2 I 1.15614(10) 0.62781(5) 0.02666(3) 0.0714(3) Uani 1 1 d . . .
C1 C 0.3267(11) 1.2109(6) 0.1769(3) 0.048(2) Uani 1 1 d . . .
H1A H 0.2563 1.1950 0.1527 0.072 Uiso 1 1 calc R . .
H1B H 0.4137 1.2460 0.1665 0.072 Uiso 1 1 calc R . .
H1C H 0.2750 1.2511 0.1973 0.072 Uiso 1 1 calc R . .
C2 C 0.3810(8) 1.1191(5) 0.1987(2) 0.0279(15) Uani 1 1 d . . .
C3 C 0.4907(9) 1.1158(5) 0.2374(2) 0.0313(16) Uani 1 1 d . . .
C4 C 0.5528(9) 1.2053(6) 0.2589(3) 0.0415(19) Uani 1 1 d . . .
H4A H 0.6212 1.1873 0.2832 0.062 Uiso 1 1 calc R . .
H4B H 0.4690 1.2438 0.2691 0.062 Uiso 1 1 calc R . .
H4C H 0.6085 1.2431 0.2385 0.062 Uiso 1 1 calc R . .
C5 C 0.3612(8) 0.7336(5) 0.1941(3) 0.0328(17) Uani 1 1 d . . .
C6 C 0.2856(10) 0.6471(6) 0.1722(3) 0.044(2) Uani 1 1 d . . .
H6A H 0.2169 0.6691 0.1487 0.065 Uiso 1 1 calc R . .
H6B H 0.2281 0.6113 0.1929 0.065 Uiso 1 1 calc R . .
H6C H 0.3633 0.6051 0.1609 0.065 Uiso 1 1 calc R . .
C7 C 0.4752(8) 0.7288(5) 0.2318(2) 0.0278(15) Uani 1 1 d . . .
C8 C 0.5312(10) 0.6342(5) 0.2521(3) 0.0409(19) Uani 1 1 d . . .
H8A H 0.6038 0.6481 0.2760 0.061 Uiso 1 1 calc R . .
H8B H 0.5807 0.5955 0.2307 0.061 Uiso 1 1 calc R . .
H8C H 0.4450 0.5985 0.2625 0.061 Uiso 1 1 calc R . .
C9 C 0.7446(8) 0.9304(5) 0.1908(2) 0.0295(16) Uani 1 1 d . . .
H9 H 0.7682 0.9197 0.2203 0.035 Uiso 1 1 calc R . .
C10 C 0.8636(8) 0.9477(5) 0.1634(2) 0.0301(16) Uani 1 1 d . . .
H10 H 0.9656 0.9499 0.1745 0.036 Uiso 1 1 calc R . .
C11 C 0.8289(8) 0.9617(5) 0.1192(2) 0.0273(15) Uani 1 1 d . . .
C12 C 0.6771(8) 0.9559(6) 0.1036(2) 0.0306(16) Uani 1 1 d . . .
H12 H 0.6516 0.9627 0.0740 0.037 Uiso 1 1 calc R . .
C13 C 0.5622(8) 0.9397(6) 0.1331(2) 0.0287(15) Uani 1 1 d . . .
H13 H 0.4596 0.9366 0.1225 0.034 Uiso 1 1 calc R . .
C14 C 0.9547(8) 0.9885(6) 0.0894(2) 0.0295(16) Uani 1 1 d . . .
C15 C 1.0352(8) 0.9133(6) 0.0699(2) 0.0306(16) Uani 1 1 d . . .
C16 C 1.0123(8) 0.8102(6) 0.0692(2) 0.0363(18) Uani 1 1 d . . .
C17 C 0.8968(10) 0.7498(7) 0.0918(3) 0.050(2) Uani 1 1 d . . .
H17A H 0.9116 0.6817 0.0851 0.075 Uiso 1 1 calc R . .
H17B H 0.7943 0.7695 0.0820 0.075 Uiso 1 1 calc R . .
H17C H 0.9104 0.7595 0.1227 0.075 Uiso 1 1 calc R . .
C18 C 1.1244(9) 0.7739(6) 0.0428(3) 0.0388(18) Uani 1 1 d . . .
C19 C 1.2147(9) 0.8514(7) 0.0288(3) 0.0412(19) Uani 1 1 d . . .
C20 C 1.3501(10) 0.8468(8) 0.0010(3) 0.057(2) Uani 1 1 d . . .
H20A H 1.3681 0.7798 -0.0071 0.085 Uiso 1 1 calc R . .
H20B H 1.4398 0.8719 0.0170 0.085 Uiso 1 1 calc R . .
H20C H 1.3299 0.8856 -0.0248 0.085 Uiso 1 1 calc R . .
C21 C 1.1380(10) 1.2114(7) 0.0623(3) 0.044(2) Uani 1 1 d . . .
C22 C 1.2626(12) 1.2636(8) 0.0397(4) 0.065(3) Uani 1 1 d . . .
H22A H 1.2562 1.3328 0.0453 0.098 Uiso 1 1 calc R . .
H22B H 1.2501 1.2521 0.0089 0.098 Uiso 1 1 calc R . .
H22C H 1.3616 1.2394 0.0504 0.098 Uiso 1 1 calc R . .
C23 C 1.0232(10) 1.2516(6) 0.0873(3) 0.0422(19) Uani 1 1 d . . .
C24 C 0.9284(9) 1.1753(6) 0.1018(2) 0.0338(17) Uani 1 1 d . . .
C25 C 0.7901(10) 1.1885(6) 0.1279(3) 0.045(2) Uani 1 1 d . . .
H25A H 0.7794 1.2567 0.1352 0.067 Uiso 1 1 calc R . .
H25B H 0.8021 1.1504 0.1542 0.067 Uiso 1 1 calc R . .
H25C H 0.6996 1.1670 0.1113 0.067 Uiso 1 1 calc R . .
C26 C 0.9923(8) 1.0871(6) 0.0840(2) 0.0317(16) Uani 1 1 d . . .
N1 N 1.1181(7) 1.1118(5) 0.0599(2) 0.0385(16) Uani 1 1 d . . .
N2 N 1.1602(6) 0.9354(5) 0.0446(2) 0.0334(14) Uani 1 1 d . . .
N3 N 0.5941(6) 0.9286(4) 0.17577(17) 0.0238(12) Uani 1 1 d . . .
N4 N 0.5229(7) 1.0265(4) 0.24941(18) 0.0274(13) Uani 1 1 d . . .
N5 N 0.3333(6) 1.0329(4) 0.18609(19) 0.0284(13) Uani 1 1 d . . .
N6 N 0.5159(6) 0.8151(4) 0.24541(18) 0.0259(13) Uani 1 1 d . . .
N7 N 0.3274(6) 0.8219(4) 0.18274(18) 0.0242(12) Uani 1 1 d . . .
O1 O 0.6172(6) 1.0091(4) 0.28454(15) 0.0316(11) Uani 1 1 d . . .
H1 H 0.6224 0.9468 0.2851 0.038 Uiso 1 1 d R . .
O2 O 0.2284(5) 1.0213(4) 0.15266(15) 0.0320(12) Uani 1 1 d . . .
O3 O 0.6168(6) 0.8255(4) 0.28003(15) 0.0318(11) Uani 1 1 d . . .
O4 O 0.2226(5) 0.8398(4) 0.14968(15) 0.0330(12) Uani 1 1 d . . .
H4 H 0.2193 0.9022 0.1488 0.040 Uiso 1 1 d R . .
B1 B 1.2300(10) 1.0404(7) 0.0391(3) 0.038(2) Uani 1 1 d . . .
F1 F 1.2379(5) 1.0604(4) -0.00549(14) 0.0466(12) Uani 1 1 d . . .
F2 F 1.3758(5) 1.0456(4) 0.05894(15) 0.0453(12) Uani 1 1 d . . .
N8 N 0.6235(17) 0.5620(13) 0.0455(5) 0.064(3) Uani 0.50 1 d PDU . .
N8A N 0.5584(16) 0.4388(11) 0.1490(5) 0.059(3) Uani 0.50 1 d PDU . .
C28A C 0.647(2) 0.5642(18) 0.1324(5) 0.070(3) Uani 0.50 1 d PDU . .
C27 C 0.5307(17) 0.4358(14) 0.1123(6) 0.064(3) Uani 0.50 1 d PDU . .
C27A C 0.604(2) 0.5735(17) 0.0816(6) 0.070(3) Uani 0.50 1 d PDU . .
C28 C 0.550(2) 0.4708(16) 0.0635(5) 0.070(3) Uani 0.50 1 d PDU . .


_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
Co1 N6 1.887(5) . ?
Co1 N5 1.895(6) . ?
Co1 N7 1.896(5) . ?
Co1 N4 1.904(6) . ?
Co1 N3 1.955(5) . ?
Co1 Cl1 2.2288(19) . ?
I1 C23 2.055(9) . ?
I2 C18 2.071(8) . ?
C1 C2 1.482(10) . ?
C2 N5 1.295(9) . ?
C2 C3 1.484(10) . ?
C3 N4 1.297(9) . ?
C3 C4 1.474(11) . ?
C5 N7 1.281(9) . ?
C5 C7 1.483(10) . ?
C5 C6 1.490(11) . ?
C7 N6 1.290(9) . ?
C7 C8 1.500(10) . ?
C9 N3 1.359(9) . ?
C9 C10 1.384(10) . ?
C10 C11 1.387(10) . ?
C11 C12 1.377(10) . ?
C11 C14 1.504(9) . ?
C12 C13 1.396(10) . ?
C13 N3 1.334(8) . ?
C14 C15 1.391(10) . ?
C14 C26 1.393(11) . ?
C15 N2 1.396(9) . ?
C15 C16 1.417(11) . ?
C16 C18 1.387(11) . ?
C16 C17 1.492(11) . ?
C18 C19 1.394(12) . ?
C19 N2 1.338(11) . ?
C19 C20 1.486(11) . ?
C21 N1 1.368(11) . ?
C21 C23 1.399(12) . ?
C21 C22 1.491(12) . ?
C23 C24 1.410(11) . ?
C24 C26 1.440(11) . ?
C24 C25 1.487(10) . ?
C26 N1 1.389(10) . ?
N1 B1 1.535(11) . ?
N2 B1 1.565(12) . ?
N4 O1 1.339(7) . ?
N5 O2 1.344(7) . ?
N6 O3 1.347(7) . ?
N7 O4 1.348(7) . ?
B1 F2 1.375(10) . ?
B1 F1 1.400(10) . ?
N8 C27A 1.141(16) . ?
N8 C28 1.51(3) . ?
N8A C27 1.141(16) . ?
N8A C28A 1.95(3) . ?
C28A C27A 1.590(10) . ?
C27 C28 1.588(10) . ?
C27A C28 1.57(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
N6 Co1 N5 179.4(3) . . ?
N6 Co1 N7 81.1(2) . . ?
N5 Co1 N7 98.6(2) . . ?
N6 Co1 N4 98.8(2) . . ?
N5 Co1 N4 81.5(2) . . ?
N7 Co1 N4 179.4(2) . . ?
N6 Co1 N3 91.4(2) . . ?
N5 Co1 N3 89.0(2) . . ?
N7 Co1 N3 90.9(2) . . ?
N4 Co1 N3 89.7(2) . . ?
N6 Co1 Cl1 90.69(17) . . ?
N5 Co1 Cl1 88.84(18) . . ?
N7 Co1 Cl1 88.70(17) . . ?
N4 Co1 Cl1 90.67(18) . . ?
N3 Co1 Cl1 177.77(17) . . ?
N5 C2 C1 122.7(7) . . ?
N5 C2 C3 113.1(6) . . ?
C1 C2 C3 124.2(7) . . ?
N4 C3 C4 125.4(7) . . ?
N4 C3 C2 112.1(6) . . ?
C4 C3 C2 122.5(6) . . ?
N7 C5 C7 112.8(6) . . ?
N7 C5 C6 122.0(7) . . ?
C7 C5 C6 125.1(7) . . ?
N6 C7 C5 111.9(6) . . ?
N6 C7 C8 124.7(6) . . ?
C5 C7 C8 123.4(6) . . ?
N3 C9 C10 121.9(6) . . ?
C9 C10 C11 119.1(6) . . ?
C12 C11 C10 119.1(6) . . ?
C12 C11 C14 120.7(6) . . ?
C10 C11 C14 120.1(6) . . ?
C11 C12 C13 118.9(6) . . ?
N3 C13 C12 122.4(6) . . ?
C15 C14 C26 122.2(7) . . ?
C15 C14 C11 118.6(7) . . ?
C26 C14 C11 119.1(7) . . ?
C14 C15 N2 120.0(7) . . ?
C14 C15 C16 131.5(7) . . ?
N2 C15 C16 108.5(6) . . ?
C18 C16 C15 105.0(7) . . ?
C18 C16 C17 125.5(8) . . ?
C15 C16 C17 129.4(7) . . ?
C16 C18 C19 109.4(7) . . ?
C16 C18 I2 125.9(6) . . ?
C19 C18 I2 124.7(6) . . ?
N2 C19 C18 108.6(7) . . ?
N2 C19 C20 123.3(8) . . ?
C18 C19 C20 128.1(8) . . ?
N1 C21 C23 109.0(7) . . ?
N1 C21 C22 122.6(8) . . ?
C23 C21 C22 128.4(9) . . ?
C21 C23 C24 109.1(7) . . ?
C21 C23 I1 124.4(6) . . ?
C24 C23 I1 126.2(6) . . ?
C23 C24 C26 104.7(7) . . ?
C23 C24 C25 125.4(7) . . ?
C26 C24 C25 129.9(7) . . ?
N1 C26 C14 119.4(7) . . ?
N1 C26 C24 109.1(7) . . ?
C14 C26 C24 131.4(7) . . ?
C21 N1 C26 108.2(7) . . ?
C21 N1 B1 124.7(7) . . ?
C26 N1 B1 126.7(7) . . ?
C19 N2 C15 108.5(7) . . ?
C19 N2 B1 126.5(6) . . ?
C15 N2 B1 124.9(6) . . ?
C13 N3 C9 118.5(6) . . ?
C13 N3 Co1 119.8(4) . . ?
C9 N3 Co1 121.3(4) . . ?
C3 N4 O1 120.5(6) . . ?
C3 N4 Co1 116.7(5) . . ?
O1 N4 Co1 122.8(4) . . ?
C2 N5 O2 121.7(6) . . ?
C2 N5 Co1 116.4(5) . . ?
O2 N5 Co1 121.8(4) . . ?
C7 N6 O3 120.4(6) . . ?
C7 N6 Co1 117.4(5) . . ?
O3 N6 Co1 122.2(4) . . ?
C5 N7 O4 120.6(6) . . ?
C5 N7 Co1 116.9(5) . . ?
O4 N7 Co1 122.5(4) . . ?
F2 B1 F1 109.5(6) . . ?
F2 B1 N1 111.5(7) . . ?
F1 B1 N1 110.4(7) . . ?
F2 B1 N2 110.4(7) . . ?
F1 B1 N2 108.8(7) . . ?
N1 B1 N2 106.1(6) . . ?
C27A N8 C28 70.8(16) . . ?
C27 N8A C28A 80.7(14) . . ?
C27A C28A N8A 104.5(14) . . ?
N8A C27 C28 153(2) . . ?
N8 C27A C28 65.8(15) . . ?
N8 C27A C28A 154(2) . . ?
C28 C27A C28A 109.1(16) . . ?
N8 C28 C27A 43.4(9) . . ?
N8 C28 C27 131.0(16) . . ?
C27A C28 C27 88.6(13) . . ?

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
N5 C2 C3 N4 3.4(9) . . . . ?
C1 C2 C3 N4 -178.2(7) . . . . ?
N5 C2 C3 C4 -176.3(7) . . . . ?
C1 C2 C3 C4 2.1(12) . . . . ?
N7 C5 C7 N6 0.3(9) . . . . ?
C6 C5 C7 N6 -176.8(7) . . . . ?
N7 C5 C7 C8 178.5(7) . . . . ?
C6 C5 C7 C8 1.4(12) . . . . ?
N3 C9 C10 C11 -1.3(11) . . . . ?
C9 C10 C11 C12 -1.4(11) . . . . ?
C9 C10 C11 C14 175.2(7) . . . . ?
C10 C11 C12 C13 2.4(11) . . . . ?
C14 C11 C12 C13 -174.2(7) . . . . ?
C11 C12 C13 N3 -0.7(11) . . . . ?
C12 C11 C14 C15 -94.1(8) . . . . ?
C10 C11 C14 C15 89.4(9) . . . . ?
C12 C11 C14 C26 89.2(9) . . . . ?
C10 C11 C14 C26 -87.3(9) . . . . ?
C26 C14 C15 N2 1.3(10) . . . . ?
C11 C14 C15 N2 -175.2(6) . . . . ?
C26 C14 C15 C16 -176.5(7) . . . . ?
C11 C14 C15 C16 7.0(11) . . . . ?
C14 C15 C16 C18 177.2(7) . . . . ?
N2 C15 C16 C18 -0.8(8) . . . . ?
C14 C15 C16 C17 -3.6(13) . . . . ?
N2 C15 C16 C17 178.4(8) . . . . ?
C15 C16 C18 C19 1.4(9) . . . . ?
C17 C16 C18 C19 -177.8(8) . . . . ?
C15 C16 C18 I2 -179.1(5) . . . . ?
C17 C16 C18 I2 1.7(12) . . . . ?
C16 C18 C19 N2 -1.6(10) . . . . ?
I2 C18 C19 N2 178.9(5) . . . . ?
C16 C18 C19 C20 178.3(8) . . . . ?
I2 C18 C19 C20 -1.3(13) . . . . ?
N1 C21 C23 C24 0.7(9) . . . . ?
C22 C21 C23 C24 179.0(9) . . . . ?
N1 C21 C23 I1 174.1(5) . . . . ?
C22 C21 C23 I1 -7.6(13) . . . . ?
C21 C23 C24 C26 -0.2(9) . . . . ?
I1 C23 C24 C26 -173.4(6) . . . . ?
C21 C23 C24 C25 -177.7(8) . . . . ?
I1 C23 C24 C25 9.1(12) . . . . ?
C15 C14 C26 N1 -2.7(11) . . . . ?
C11 C14 C26 N1 173.8(6) . . . . ?
C15 C14 C26 C24 -178.1(7) . . . . ?
C11 C14 C26 C24 -1.6(12) . . . . ?
C23 C24 C26 N1 -0.5(8) . . . . ?
C25 C24 C26 N1 176.9(8) . . . . ?
C23 C24 C26 C14 175.3(8) . . . . ?
C25 C24 C26 C14 -7.3(14) . . . . ?
C23 C21 N1 C26 -1.0(9) . . . . ?
C22 C21 N1 C26 -179.5(8) . . . . ?
C23 C21 N1 B1 -173.9(7) . . . . ?
C22 C21 N1 B1 7.7(13) . . . . ?
C14 C26 N1 C21 -175.4(7) . . . . ?
C24 C26 N1 C21 1.0(8) . . . . ?
C14 C26 N1 B1 -2.8(11) . . . . ?
C24 C26 N1 B1 173.6(7) . . . . ?
C18 C19 N2 C15 1.0(9) . . . . ?
C20 C19 N2 C15 -178.8(8) . . . . ?
C18 C19 N2 B1 177.0(7) . . . . ?
C20 C19 N2 B1 -2.8(13) . . . . ?
C14 C15 N2 C19 -178.4(7) . . . . ?
C16 C15 N2 C19 -0.1(8) . . . . ?
C14 C15 N2 B1 5.5(10) . . . . ?
C16 C15 N2 B1 -176.2(7) . . . . ?
C12 C13 N3 C9 -1.9(11) . . . . ?
C12 C13 N3 Co1 171.7(6) . . . . ?
C10 C9 N3 C13 2.9(10) . . . . ?
C10 C9 N3 Co1 -170.6(5) . . . . ?
N6 Co1 N3 C13 134.7(6) . . . . ?
N5 Co1 N3 C13 -45.0(6) . . . . ?
N7 Co1 N3 C13 53.6(5) . . . . ?
N4 Co1 N3 C13 -126.5(5) . . . . ?
Cl1 Co1 N3 C13 -27(5) . . . . ?
N6 Co1 N3 C9 -51.9(5) . . . . ?
N5 Co1 N3 C9 128.5(5) . . . . ?
N7 Co1 N3 C9 -133.0(5) . . . . ?
N4 Co1 N3 C9 47.0(5) . . . . ?
Cl1 Co1 N3 C9 147(4) . . . . ?
C4 C3 N4 O1 1.4(11) . . . . ?
C2 C3 N4 O1 -178.3(6) . . . . ?
C4 C3 N4 Co1 179.8(6) . . . . ?
C2 C3 N4 Co1 0.1(8) . . . . ?
N6 Co1 N4 C3 178.2(5) . . . . ?
N5 Co1 N4 C3 -2.3(5) . . . . ?
N7 Co1 N4 C3 -97(24) . . . . ?
N3 Co1 N4 C3 86.8(5) . . . . ?
Cl1 Co1 N4 C3 -91.0(5) . . . . ?
N6 Co1 N4 O1 -3.4(5) . . . . ?
N5 Co1 N4 O1 176.1(5) . . . . ?
N7 Co1 N4 O1 81(24) . . . . ?
N3 Co1 N4 O1 -94.8(5) . . . . ?
Cl1 Co1 N4 O1 87.4(5) . . . . ?
C1 C2 N5 O2 -1.3(11) . . . . ?
C3 C2 N5 O2 177.2(6) . . . . ?
C1 C2 N5 Co1 176.2(6) . . . . ?
C3 C2 N5 Co1 -5.4(8) . . . . ?
N6 Co1 N5 C2 130(26) . . . . ?
N7 Co1 N5 C2 -176.3(5) . . . . ?
N4 Co1 N5 C2 4.4(5) . . . . ?
N3 Co1 N5 C2 -85.5(5) . . . . ?
Cl1 Co1 N5 C2 95.2(5) . . . . ?
N6 Co1 N5 O2 -52(26) . . . . ?
N7 Co1 N5 O2 1.2(5) . . . . ?
N4 Co1 N5 O2 -178.2(5) . . . . ?
N3 Co1 N5 O2 92.0(5) . . . . ?
Cl1 Co1 N5 O2 -87.3(5) . . . . ?
C5 C7 N6 O3 178.8(6) . . . . ?
C8 C7 N6 O3 0.6(11) . . . . ?
C5 C7 N6 Co1 0.0(8) . . . . ?
C8 C7 N6 Co1 -178.2(6) . . . . ?
N5 Co1 N6 C7 53(26) . . . . ?
N7 Co1 N6 C7 -0.2(5) . . . . ?
N4 Co1 N6 C7 179.2(5) . . . . ?
N3 Co1 N6 C7 -90.9(5) . . . . ?
Cl1 Co1 N6 C7 88.4(5) . . . . ?
N5 Co1 N6 O3 -125(26) . . . . ?
N7 Co1 N6 O3 -178.9(5) . . . . ?
N4 Co1 N6 O3 0.4(5) . . . . ?
N3 Co1 N6 O3 90.3(5) . . . . ?
Cl1 Co1 N6 O3 -90.4(5) . . . . ?
C7 C5 N7 O4 -178.3(6) . . . . ?
C6 C5 N7 O4 -1.1(11) . . . . ?
C7 C5 N7 Co1 -0.4(8) . . . . ?
C6 C5 N7 Co1 176.8(6) . . . . ?
N6 Co1 N7 C5 0.3(5) . . . . ?
N5 Co1 N7 C5 -179.2(5) . . . . ?
N4 Co1 N7 C5 -84(24) . . . . ?
N3 Co1 N7 C5 91.6(5) . . . . ?
Cl1 Co1 N7 C5 -90.5(5) . . . . ?
N6 Co1 N7 O4 178.2(5) . . . . ?
N5 Co1 N7 O4 -1.3(5) . . . . ?
N4 Co1 N7 O4 94(24) . . . . ?
N3 Co1 N7 O4 -90.5(5) . . . . ?
Cl1 Co1 N7 O4 87.3(5) . . . . ?
C21 N1 B1 F2 59.1(10) . . . . ?
C26 N1 B1 F2 -112.4(8) . . . . ?
C21 N1 B1 F1 -62.9(10) . . . . ?
C26 N1 B1 F1 125.7(8) . . . . ?
C21 N1 B1 N2 179.4(7) . . . . ?
C26 N1 B1 N2 7.9(10) . . . . ?
C19 N2 B1 F2 -63.6(10) . . . . ?
C15 N2 B1 F2 111.8(7) . . . . ?
C19 N2 B1 F1 56.6(10) . . . . ?
C15 N2 B1 F1 -128.0(7) . . . . ?
C19 N2 B1 N1 175.4(7) . . . . ?
C15 N2 B1 N1 -9.2(10) . . . . ?
C27 N8A C28A C27A 4.5(14) . . . . ?
C28A N8A C27 C28 15(3) . . . . ?
C28 N8 C27A C28A 84(5) . . . . ?
N8A C28A C27A N8 -88(5) . . . . ?
N8A C28A C27A C28 -14.8(18) . . . . ?
C27A N8 C28 C27 -15.5(19) . . . . ?
C28A C27A C28 N8 -153(2) . . . . ?
N8 C27A C28 C27 168.4(15) . . . . ?
C28A C27A C28 C27 15.4(15) . . . . ?
N8A C27 C28 N8 -15(3) . . . . ?
N8A C27 C28 C27A -25(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.161
_database_code_depnum_ccdc_archive 'CCDC 1015452'
#######################################################################
#
#                 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_Co-B3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 B Cl Co F2 N7 O4'
_chemical_formula_weight         649.78

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   32.1886(10)
_cell_length_b                   13.8873(5)
_cell_length_c                   8.4320(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.759(3)
_cell_angle_gamma                90.00
_cell_volume                     3644.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20089
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3327
_reflns_number_gt                2918
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1148P)²+3.4208P] where P=(Fo²+2Fc²)/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         3327
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1618
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Co1 Co 0.720269(15) 0.5000 1.26765(6) 0.0247(2) Uani 1 2 d S . .
Cl1 Cl 0.76090(3) 0.5000 1.52640(11) 0.0345(3) Uani 1 2 d S . .
C1 C 0.74027(10) 0.3102(2) 1.2428(4) 0.0381(7) Uani 1 1 d . . .
C2 C 0.76347(14) 0.2200(3) 1.2202(5) 0.0581(10) Uani 1 1 d . . .
H2A H 0.7890 0.2365 1.1827 0.087 Uiso 1 1 calc R . .
H2B H 0.7444 0.1791 1.1383 0.087 Uiso 1 1 calc R . .
H2C H 0.7722 0.1854 1.3247 0.087 Uiso 1 1 calc R . .
C3 C 0.70063(10) 0.3107(2) 1.2980(4) 0.0361(7) Uani 1 1 d . . .
C4 C 0.67776(13) 0.2221(3) 1.3306(5) 0.0593(10) Uani 1 1 d . . .
H4A H 0.6522 0.2405 1.3665 0.089 Uiso 1 1 calc R . .
H4B H 0.6970 0.1840 1.4166 0.089 Uiso 1 1 calc R . .
H4C H 0.6691 0.1837 1.2300 0.089 Uiso 1 1 calc R . .
C5 C 0.70347(12) 0.5000 0.9162(5) 0.0299(8) Uani 1 2 d S . .
H5A H 0.7339 0.5000 0.9399 0.036 Uiso 1 2 calc SR . .
C6 C 0.68016(14) 0.5000 0.7557(5) 0.0408(10) Uani 1 2 d S . .
H6A H 0.6944 0.5000 0.6698 0.049 Uiso 1 2 calc SR . .
C7 C 0.63567(14) 0.5000 0.7198(5) 0.0449(11) Uani 1 2 d S . .
H7A H 0.6190 0.5000 0.6092 0.054 Uiso 1 2 calc SR . .
C8 C 0.61602(13) 0.5000 0.8480(5) 0.0341(9) Uani 1 2 d S . .
C9 C 0.64164(12) 0.5000 1.0081(5) 0.0303(8) Uani 1 2 d S . .
H9A H 0.6282 0.5000 1.0963 0.036 Uiso 1 2 calc SR . .
C10 C 0.56847(13) 0.5000 0.8154(5) 0.0376(10) Uani 1 2 d S . .
C11 C 0.54692(10) 0.4128(3) 0.7979(4) 0.0461(8) Uani 1 1 d . . .
C12 C 0.56165(13) 0.3171(3) 0.8119(7) 0.0796(14) Uani 1 1 d . . .
C13 C 0.60707(14) 0.2779(4) 0.8509(10) 0.111(2) Uani 1 1 d . . .
H13A H 0.6062 0.2074 0.8533 0.167 Uiso 1 1 calc R . .
H13B H 0.6232 0.3020 0.9581 0.167 Uiso 1 1 calc R . .
H13C H 0.6211 0.2989 0.7665 0.167 Uiso 1 1 calc R . .
C14 C 0.52534(15) 0.2591(4) 0.7808(10) 0.120(3) Uani 1 1 d . . .
H14A H 0.5251 0.1907 0.7802 0.144 Uiso 1 1 calc R . .
C15 C 0.48906(14) 0.3193(3) 0.7503(8) 0.0904(17) Uani 1 1 d . . .
C16 C 0.44308(15) 0.2889(4) 0.7111(11) 0.128(3) Uani 1 1 d . . .
H16A H 0.4246 0.3461 0.6950 0.192 Uiso 1 1 calc R . .
H16B H 0.4380 0.2506 0.8020 0.192 Uiso 1 1 calc R . .
H16C H 0.4364 0.2501 0.6107 0.192 Uiso 1 1 calc R . .
N1 N 0.75372(8) 0.39640(17) 1.2209(3) 0.0332(6) Uani 1 1 d . . .
N2 N 0.68759(7) 0.39633(16) 1.3186(3) 0.0300(5) Uani 1 1 d . . .
N3 N 0.68453(10) 0.5000 1.0418(4) 0.0266(7) Uani 1 2 d S . .
N4 N 0.50181(9) 0.4113(2) 0.7614(4) 0.0521(8) Uani 1 1 d . . .
O1 O 0.78994(7) 0.41048(17) 1.1723(3) 0.0478(6) Uani 1 1 d . . .
O2 O 0.65212(7) 0.41101(16) 1.3720(3) 0.0410(5) Uani 1 1 d . . .
F1 F 0.44714(10) 0.5000 0.5736(4) 0.0711(9) Uani 1 2 d S . .
F2 F 0.44602(10) 0.5000 0.8379(4) 0.0671(9) Uani 1 2 d S . .
B1 B 0.47213(16) 0.5000 0.7321(6) 0.0435(12) Uani 1 2 d S . .
H2 H 0.6515(16) 0.5000 1.375(6) 0.043(13) Uiso 1 2 d S . .
H1 H 0.790(2) 0.5000 1.161(8) 0.09(2) Uiso 1 2 d S . .


_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
Co1 N2 1.896(2) 6_565 ?
Co1 N2 1.896(2) . ?
Co1 N1 1.898(2) 6_565 ?
Co1 N1 1.898(2) . ?
Co1 N3 1.958(3) . ?
Co1 Cl1 2.2398(10) . ?
C1 N1 1.302(4) . ?
C1 C3 1.465(5) . ?
C1 C2 1.495(4) . ?
C3 N2 1.288(4) . ?
C3 C4 1.494(5) . ?
C5 N3 1.350(5) . ?
C5 C6 1.370(6) . ?
C6 C7 1.386(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.391(6) . ?
C8 C10 1.484(6) . ?
C9 N3 1.337(5) . ?
C10 C11 1.385(4) 6_565 ?
C10 C11 1.385(4) . ?
C11 C12 1.405(5) . ?
C11 N4 1.406(4) . ?
C12 C14 1.388(6) . ?
C12 C13 1.516(6) . ?
C14 C15 1.405(7) . ?
C15 N4 1.338(5) . ?
C15 C16 1.493(6) . ?
N1 O1 1.345(3) . ?
N2 O2 1.346(3) . ?
N4 B1 1.540(4) . ?
F1 B1 1.373(6) . ?
F2 B1 1.373(6) . ?
B1 N4 1.540(4) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 98.83(14) 6_565 . ?
N2 Co1 N1 81.27(11) 6_565 6_565 ?
N2 Co1 N1 178.85(10) . 6_565 ?
N2 Co1 N1 178.85(10) 6_565 . ?
N2 Co1 N1 81.27(11) . . ?
N1 Co1 N1 98.61(15) 6_565 . ?
N2 Co1 N3 89.88(9) 6_565 . ?
N2 Co1 N3 89.88(9) . . ?
N1 Co1 N3 91.26(9) 6_565 . ?
N1 Co1 N3 91.26(9) . . ?
N2 Co1 Cl1 89.96(7) 6_565 . ?
N2 Co1 Cl1 89.96(7) . . ?
N1 Co1 Cl1 88.90(7) 6_565 . ?
N1 Co1 Cl1 88.90(7) . . ?
N3 Co1 Cl1 179.75(10) . . ?
N1 C1 C3 112.9(2) . . ?
N1 C1 C2 123.9(3) . . ?
C3 C1 C2 123.2(3) . . ?
N2 C3 C1 112.8(2) . . ?
N2 C3 C4 122.9(3) . . ?
C1 C3 C4 124.3(3) . . ?
N3 C5 C6 122.1(4) . . ?
C5 C6 C7 119.4(4) . . ?
C6 C7 C8 118.7(4) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 C10 120.7(4) . . ?
C9 C8 C10 120.5(4) . . ?
N3 C9 C8 122.1(4) . . ?
C11 C10 C11 122.0(4) 6_565 . ?
C11 C10 C8 119.0(2) 6_565 . ?
C11 C10 C8 119.0(2) . . ?
C10 C11 C12 132.0(3) . . ?
C10 C11 N4 119.9(3) . . ?
C12 C11 N4 108.2(3) . . ?
C14 C12 C11 106.4(4) . . ?
C14 C12 C13 123.5(4) . . ?
C11 C12 C13 130.1(4) . . ?
C12 C14 C15 108.1(5) . . ?
N4 C15 C14 109.2(4) . . ?
N4 C15 C16 123.7(4) . . ?
C14 C15 C16 127.1(5) . . ?
C1 N1 O1 121.5(2) . . ?
C1 N1 Co1 116.2(2) . . ?
O1 N1 Co1 122.33(18) . . ?
C3 N2 O2 121.2(2) . . ?
C3 N2 Co1 116.9(2) . . ?
O2 N2 Co1 121.87(17) . . ?
C9 N3 C5 118.8(3) . . ?
C9 N3 Co1 121.7(3) . . ?
C5 N3 Co1 119.5(3) . . ?
C15 N4 C11 108.1(3) . . ?
C15 N4 B1 125.9(3) . . ?
C11 N4 B1 125.9(3) . . ?
F2 B1 F1 109.2(4) . . ?
F2 B1 N4 110.7(3) . 6_565 ?
F1 B1 N4 110.0(3) . 6_565 ?
F2 B1 N4 110.7(3) . . ?
F1 B1 N4 110.0(3) . . ?
N4 B1 N4 106.3(4) 6_565 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 1015453'
