# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-tdmmb-apy
_database_code_depnum_ccdc_archive 'CCDC 1444641'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            C32H33B2CoF8N11
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H33 B2 Co F8 N11'
_chemical_formula_weight         804.24

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   14.582(2)
_cell_length_b                   22.199(3)
_cell_length_c                   11.3662(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3679.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6503
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_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            21835
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3863
_reflns_number_gt                3262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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 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)+(0.1186P)²+3.6245P] 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         3863
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Co1 Co 0.14821(3) 0.2500 0.64080(4) 0.0295(2) Uani 1 2 d S . .
F1 F 0.2302(3) 0.0723(3) 0.3133(5) 0.218(3) Uani 1 1 d . . .
F2 F 0.2992(6) 0.14943(19) 0.3689(5) 0.226(3) Uani 1 1 d . . .
F3 F 0.3392(4) 0.0618(3) 0.4195(5) 0.231(4) Uani 1 1 d . . .
F4 F 0.3636(2) 0.09161(13) 0.2377(3) 0.0993(10) Uani 1 1 d . . .
N3 N 0.19928(16) 0.19160(10) 0.7728(2) 0.0349(5) Uani 1 1 d . . .
N2 N 0.13272(16) 0.15278(10) 0.5842(2) 0.0348(5) Uani 1 1 d . . .
N1 N 0.0814(2) 0.2500 0.4780(3) 0.0339(7) Uani 1 2 d S . .
N5 N 0.0158(2) 0.2500 0.7352(3) 0.0361(7) Uani 1 2 d S . .
N6 N 0.16164(18) 0.10910(11) 0.6618(2) 0.0399(6) Uani 1 1 d . . .
C4 C 0.0810(2) 0.14236(13) 0.4952(3) 0.0381(6) Uani 1 1 d . . .
N7 N 0.0383(4) -0.0439(2) 0.2343(5) 0.1167(18) Uani 1 1 d . . .
C9 C 0.2660(3) 0.12281(17) 0.9560(3) 0.0573(9) Uani 1 1 d . . .
H8 H 0.2877 0.0990 1.0172 0.069 Uiso 1 1 calc R . .
C8 C 0.2332(3) 0.09609(16) 0.8572(3) 0.0521(8) Uani 1 1 d . . .
H7 H 0.2332 0.0543 0.8503 0.063 Uiso 1 1 calc R . .
C10 C 0.2676(2) 0.18565(17) 0.9674(3) 0.0507(8) Uani 1 1 d . . .
C7 C 0.1991(2) 0.13251(13) 0.7643(3) 0.0380(6) Uani 1 1 d . . .
C11 C 0.2331(2) 0.21791(14) 0.8709(2) 0.0384(6) Uani 1 1 d . . .
C12 C 0.2998(3) 0.21946(19) 1.0667(3) 0.0651(10) Uani 1 1 d . . .
H10 H 0.3211 0.1990 1.1326 0.078 Uiso 1 1 calc R . .
C6 C 0.1839(3) 0.04722(14) 0.6262(3) 0.0559(9) Uani 1 1 d . . .
H5A H 0.1362 0.0205 0.6519 0.084 Uiso 1 1 calc R . .
H5B H 0.2410 0.0354 0.6613 0.084 Uiso 1 1 calc R . .
H5C H 0.1891 0.0453 0.5421 0.084 Uiso 1 1 calc R . .
C5 C 0.0341(3) 0.08503(15) 0.4614(4) 0.0584(9) Uani 1 1 d . . .
H4A H 0.0746 0.0610 0.4141 0.088 Uiso 1 1 calc R . .
H4B H -0.0203 0.0941 0.4172 0.088 Uiso 1 1 calc R . .
H4C H 0.0177 0.0631 0.5311 0.088 Uiso 1 1 calc R . .
C3 C 0.0619(2) 0.19736(13) 0.4248(3) 0.0392(6) Uani 1 1 d . . .
C2 C 0.0252(3) 0.19613(17) 0.3114(3) 0.0553(9) Uani 1 1 d . . .
H2 H 0.0116 0.1598 0.2747 0.066 Uiso 1 1 calc R . .
C1 C 0.0097(4) 0.2500 0.2552(5) 0.0646(15) Uani 1 2 d S . .
H1 H -0.0116 0.2500 0.1780 0.078 Uiso 1 2 calc SR . .
C14 C -0.0226(2) 0.30150(12) 0.7738(3) 0.0384(6) Uani 1 1 d . . .
H13 H 0.0019 0.3378 0.7477 0.046 Uiso 1 1 calc R . .
C15 C -0.0965(2) 0.30347(12) 0.8503(3) 0.0374(6) Uani 1 1 d . . .
H14 H -0.1201 0.3403 0.8748 0.045 Uiso 1 1 calc R . .
C17 C 0.0539(3) -0.0048(2) 0.1758(5) 0.0770(12) Uani 1 1 d . . .
C16 C 0.0750(4) 0.0469(3) 0.1021(5) 0.0947(15) Uani 1 1 d . . .
H16A H 0.0204 0.0703 0.0903 0.142 Uiso 1 1 calc R . .
H16B H 0.0976 0.0332 0.0274 0.142 Uiso 1 1 calc R . .
H16C H 0.1207 0.0712 0.1398 0.142 Uiso 1 1 calc R . .
B1 B 0.3100(3) 0.09677(19) 0.3341(4) 0.0543(10) Uani 1 1 d . . .
C13 C -0.1350(2) 0.2500 0.8900(3) 0.0318(8) Uani 1 2 d S . .
N4 N -0.2134(2) 0.2500 0.9627(3) 0.0332(7) Uani 1 2 d S . .
H4D H -0.214(2) 0.2811(14) 1.007(3) 0.035(8) Uiso 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
Co1 N1 2.091(3) . ?
Co1 N3 2.118(2) . ?
Co1 N3 2.118(2) 8_565 ?
Co1 N5 2.209(3) . ?
Co1 N2 2.263(2) 8_565 ?
Co1 N2 2.263(2) . ?
Co1 N4 2.336(3) 6_657 ?
F1 B1 1.305(6) . ?
F2 B1 1.244(6) . ?
F3 B1 1.314(6) . ?
F4 B1 1.350(5) . ?
N3 C7 1.315(4) . ?
N3 C11 1.352(4) . ?
N2 C4 1.283(4) . ?
N2 N6 1.377(4) . ?
N1 C3 1.346(3) . ?
N1 C3 1.346(3) 8_565 ?
N5 C14 1.347(3) . ?
N5 C14 1.347(3) 8_565 ?
N6 C7 1.387(4) . ?
N6 C6 1.468(4) . ?
C4 C3 1.486(4) . ?
C4 C5 1.495(4) . ?
N7 C17 1.117(7) . ?
C9 C8 1.357(5) . ?
C9 C10 1.401(5) . ?
C9 H8 0.9300 . ?
C8 C7 1.420(4) . ?
C8 H7 0.9300 . ?
C10 C11 1.403(4) . ?
C10 C12 1.434(5) . ?
C11 C11 1.425(6) 8_565 ?
C12 C12 1.356(8) 8_565 ?
C12 H10 0.9300 . ?
C6 H5A 0.9600 . ?
C6 H5B 0.9600 . ?
C6 H5C 0.9600 . ?
C5 H4A 0.9600 . ?
C5 H4B 0.9600 . ?
C5 H4C 0.9600 . ?
C3 C2 1.396(4) . ?
C2 C1 1.374(4) . ?
C2 H2 0.9300 . ?
C1 C2 1.374(4) 8_565 ?
C1 H1 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H13 0.9300 . ?
C15 C13 1.388(3) . ?
C15 H14 0.9300 . ?
C17 C16 1.454(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 C15 1.388(3) 8_565 ?
C13 N4 1.410(5) . ?
N4 Co1 2.336(3) 6_557 ?
N4 H4D 0.85(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 Co1 N3 142.24(7) . . ?
N1 Co1 N3 142.24(7) . 8_565 ?
N3 Co1 N3 75.47(13) . 8_565 ?
N1 Co1 N5 91.27(13) . . ?
N3 Co1 N5 87.89(10) . . ?
N3 Co1 N5 87.89(10) 8_565 . ?
N1 Co1 N2 72.67(6) . 8_565 ?
N3 Co1 N2 145.08(9) . 8_565 ?
N3 Co1 N2 69.68(9) 8_565 8_565 ?
N5 Co1 N2 92.90(7) . 8_565 ?
N1 Co1 N2 72.67(6) . . ?
N3 Co1 N2 69.68(9) . . ?
N3 Co1 N2 145.08(9) 8_565 . ?
N5 Co1 N2 92.90(7) . . ?
N2 Co1 N2 144.95(13) 8_565 . ?
N1 Co1 N4 87.56(12) . 6_657 ?
N3 Co1 N4 93.03(9) . 6_657 ?
N3 Co1 N4 93.03(9) 8_565 6_657 ?
N5 Co1 N4 178.83(12) . 6_657 ?
N2 Co1 N4 86.75(6) 8_565 6_657 ?
N2 Co1 N4 86.75(6) . 6_657 ?
C7 N3 C11 119.5(3) . . ?
C7 N3 Co1 123.9(2) . . ?
C11 N3 Co1 116.61(19) . . ?
C4 N2 N6 123.9(2) . . ?
C4 N2 Co1 117.05(19) . . ?
N6 N2 Co1 117.33(18) . . ?
C3 N1 C3 120.5(4) . 8_565 ?
C3 N1 Co1 119.73(18) . . ?
C3 N1 Co1 119.73(18) 8_565 . ?
C14 N5 C14 116.2(3) . 8_565 ?
C14 N5 Co1 121.45(17) . . ?
C14 N5 Co1 121.45(17) 8_565 . ?
N2 N6 C7 113.2(2) . . ?
N2 N6 C6 123.4(3) . . ?
C7 N6 C6 119.7(3) . . ?
N2 C4 C3 112.8(2) . . ?
N2 C4 C5 128.7(3) . . ?
C3 C4 C5 118.3(3) . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H8 119.4 . . ?
C10 C9 H8 119.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H7 120.3 . . ?
C7 C8 H7 120.3 . . ?
C9 C10 C11 115.4(3) . . ?
C9 C10 C12 126.8(3) . . ?
C11 C10 C12 117.7(3) . . ?
N3 C7 N6 115.9(3) . . ?
N3 C7 C8 120.8(3) . . ?
N6 C7 C8 123.3(3) . . ?
N3 C11 C10 123.7(3) . . ?
N3 C11 C11 115.61(16) . 8_565 ?
C10 C11 C11 120.7(2) . 8_565 ?
C12 C12 C10 121.6(2) 8_565 . ?
C12 C12 H10 119.2 8_565 . ?
C10 C12 H10 119.2 . . ?
N6 C6 H5A 109.5 . . ?
N6 C6 H5B 109.5 . . ?
H5A C6 H5B 109.5 . . ?
N6 C6 H5C 109.5 . . ?
H5A C6 H5C 109.5 . . ?
H5B C6 H5C 109.5 . . ?
C4 C5 H4A 109.5 . . ?
C4 C5 H4B 109.5 . . ?
H4A C5 H4B 109.5 . . ?
C4 C5 H4C 109.5 . . ?
H4A C5 H4C 109.5 . . ?
H4B C5 H4C 109.5 . . ?
N1 C3 C2 120.8(3) . . ?
N1 C3 C4 115.6(3) . . ?
C2 C3 C4 123.6(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C1 C2 120.9(5) . 8_565 ?
C2 C1 H1 119.5 . . ?
C2 C1 H1 119.5 8_565 . ?
N5 C14 C15 123.7(3) . . ?
N5 C14 H13 118.2 . . ?
C15 C14 H13 118.2 . . ?
C14 C15 C13 119.5(3) . . ?
C14 C15 H14 120.3 . . ?
C13 C15 H14 120.3 . . ?
N7 C17 C16 178.7(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F2 B1 F1 109.7(6) . . ?
F2 B1 F3 111.2(6) . . ?
F1 B1 F3 100.1(5) . . ?
F2 B1 F4 114.3(4) . . ?
F1 B1 F4 109.5(4) . . ?
F3 B1 F4 111.2(4) . . ?
C15 C13 C15 117.5(4) 8_565 . ?
C15 C13 N4 121.21(18) 8_565 . ?
C15 C13 N4 121.21(18) . . ?
C13 N4 Co1 113.9(2) . 6_557 ?
C13 N4 H4D 110(2) . . ?
Co1 N4 H4D 107(2) 6_557 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.084
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-tdmmb-bpe
_database_code_depnum_ccdc_archive 'CCDC 1444642'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            C41H41.99B2CoF8N12
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H41.99 B2 Co F8 N12'
_chemical_formula_weight         935.38

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.8571(7)
_cell_length_b                   16.6586(8)
_cell_length_c                   19.6933(9)
_cell_angle_alpha                68.1380(10)
_cell_angle_beta                 88.062(2)
_cell_angle_gamma                88.016(2)
_cell_volume                     4215.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17735
_cell_measurement_theta_min      0.8589
_cell_measurement_theta_max      0.9301

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1924
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34552
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.73
_reflns_number_total             17735
_reflns_number_gt                12384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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 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. 
 Also, as the C29 atom has a large ADP max/min ratio, this atom was refined 
 more isotropically using the following instruction: 
 ISOR 0.02 C29
;

_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)+(0.0472P)²+15.5366P] 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         17735
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.5042(5) 0.1961(4) 0.0574(4) 0.0367(15) Uani 1 1 d . . .
B2 B 0.6366(4) 0.8582(4) 0.5800(3) 0.0270(12) Uani 1 1 d . . .
B3 B 0.8984(4) 0.3697(4) 0.5716(3) 0.0280(13) Uani 1 1 d . . .
B4 B 0.0073(4) 0.3000(4) 0.9473(3) 0.0316(13) Uani 1 1 d . . .
C1 C 0.8600(4) 0.7203(3) 0.2301(3) 0.0353(13) Uani 1 1 d . . .
H1 H 0.8570 0.6721 0.2155 0.042 Uiso 1 1 calc R . .
C2 C 0.8519(3) 0.7082(3) 0.3023(3) 0.0281(11) Uani 1 1 d . . .
H2 H 0.8439 0.6517 0.3381 0.034 Uiso 1 1 calc R . .
C3 C 0.8555(3) 0.7789(3) 0.3236(3) 0.0177(9) Uani 1 1 d . . .
C4 C 0.8500(3) 0.7725(3) 0.4006(3) 0.0195(10) Uani 1 1 d . . .
C5 C 0.8252(3) 0.6870(3) 0.4595(3) 0.0315(12) Uani 1 1 d . . .
H5A H 0.8848 0.6543 0.4791 0.047 Uiso 1 1 calc R . .
H5B H 0.7864 0.6539 0.4389 0.047 Uiso 1 1 calc R . .
H5C H 0.7882 0.6972 0.4990 0.047 Uiso 1 1 calc R . .
C6 C 0.8957(4) 0.7866(3) 0.5420(3) 0.0316(12) Uani 1 1 d . . .
H6A H 0.8372 0.7602 0.5694 0.047 Uiso 1 1 calc R . .
H6B H 0.9330 0.8103 0.5713 0.047 Uiso 1 1 calc R . .
H6C H 0.9350 0.7426 0.5310 0.047 Uiso 1 1 calc R . .
C7 C 0.8723(3) 0.9426(3) 0.4662(2) 0.0187(9) Uani 1 1 d . . .
C8 C 0.8729(3) 0.9693(3) 0.5266(3) 0.0244(10) Uani 1 1 d . . .
H8 H 0.8723 0.9279 0.5753 0.029 Uiso 1 1 calc R . .
C9 C 0.8743(3) 1.0555(3) 0.5135(3) 0.0277(11) Uani 1 1 d . . .
H9 H 0.8747 1.0740 0.5537 0.033 Uiso 1 1 calc R . .
C10 C 0.8751(3) 1.1183(3) 0.4412(3) 0.0230(10) Uani 1 1 d . . .
C11 C 0.8740(3) 1.0852(3) 0.3856(2) 0.0153(9) Uani 1 1 d . . .
C12 C 0.8771(3) 1.2105(3) 0.4206(3) 0.0291(12) Uani 1 1 d . . .
H12 H 0.8770 1.2344 0.4575 0.035 Uiso 1 1 calc R . .
C13 C 0.8757(3) 1.1421(3) 0.3111(3) 0.0171(9) Uani 1 1 d . . .
C14 C 0.8791(3) 1.2641(3) 0.3489(3) 0.0279(11) Uani 1 1 d . . .
H14 H 0.8806 1.3248 0.3369 0.033 Uiso 1 1 calc R . .
C15 C 0.8789(3) 1.2316(3) 0.2914(3) 0.0220(10) Uani 1 1 d . . .
C16 C 0.8807(3) 1.2809(3) 0.2160(3) 0.0257(11) Uani 1 1 d . . .
H16 H 0.8830 1.3422 0.1996 0.031 Uiso 1 1 calc R . .
C17 C 0.8791(3) 1.2424(3) 0.1661(3) 0.0257(11) Uani 1 1 d . . .
H17 H 0.8808 1.2763 0.1152 0.031 Uiso 1 1 calc R . .
C18 C 0.8750(3) 1.1503(3) 0.1913(2) 0.0176(9) Uani 1 1 d . . .
C19 C 0.8235(4) 1.1450(3) 0.0751(3) 0.0303(12) Uani 1 1 d . . .
H19A H 0.7857 1.1956 0.0755 0.045 Uiso 1 1 calc R . .
H19B H 0.7801 1.1025 0.0699 0.045 Uiso 1 1 calc R . .
H19C H 0.8700 1.1628 0.0339 0.045 Uiso 1 1 calc R . .
C20 C 0.8882(3) 0.9630(3) 0.1504(2) 0.0185(9) Uani 1 1 d . . .
C21 C 0.9210(4) 0.9819(4) 0.0729(3) 0.0322(12) Uani 1 1 d . . .
H21A H 0.8649 0.9855 0.0429 0.048 Uiso 1 1 calc R . .
H21B H 0.9652 0.9355 0.0711 0.048 Uiso 1 1 calc R . .
H21C H 0.9544 1.0371 0.0542 0.048 Uiso 1 1 calc R . .
C22 C 0.8761(3) 0.8712(3) 0.2021(3) 0.0203(10) Uani 1 1 d . . .
C23 C 0.8726(3) 0.8026(3) 0.1777(3) 0.0281(11) Uani 1 1 d . . .
H23 H 0.8786 0.8119 0.1271 0.034 Uiso 1 1 calc R . .
C24 C 0.6556(3) 0.9674(3) 0.3659(3) 0.0174(9) Uani 1 1 d . . .
H24 H 0.6880 0.9543 0.4106 0.021 Uiso 1 1 calc R . .
C25 C 0.5560(3) 0.9802(3) 0.3661(3) 0.0230(10) Uani 1 1 d . . .
H25 H 0.5219 0.9756 0.4100 0.028 Uiso 1 1 calc R . .
C26 C 0.6599(3) 0.9896(3) 0.2444(3) 0.0180(9) Uani 1 1 d . . .
H26 H 0.6957 0.9924 0.2016 0.022 Uiso 1 1 calc R . .
C27 C 0.5612(3) 1.0035(3) 0.2393(3) 0.0208(10) Uani 1 1 d . . .
H27 H 0.5306 1.0154 0.1940 0.025 Uiso 1 1 calc R . .
C28 C 0.5067(3) 0.9999(3) 0.3011(3) 0.0234(11) Uani 1 1 d . . .
C29 C 0.3992(3) 1.0163(3) 0.2961(4) 0.0355(18) Uani 0.995(16) 1 d PU . .
H29A H 0.3777 1.0406 0.3331 0.043 Uiso 0.995(16) 1 calc PR . .
H29B H 0.3845 1.0601 0.2473 0.043 Uiso 0.995(16) 1 calc PR . .
C30 C 0.3441(4) 0.9377(3) 0.3077(4) 0.0448(16) Uani 1 1 d . . .
H30A H 0.3617 0.8937 0.3558 0.054 Uiso 1 1 calc R . .
H30B H 0.3656 0.9148 0.2699 0.054 Uiso 1 1 calc R . .
C31 C 0.2352(3) 0.9471(3) 0.3059(3) 0.0204(10) Uani 1 1 d . . .
C32 C 0.1794(3) 0.8750(3) 0.3236(3) 0.0190(9) Uani 1 1 d . . .
H32 H 0.2094 0.8193 0.3369 0.023 Uiso 1 1 calc R . .
C33 C 0.0804(3) 0.8833(3) 0.3219(2) 0.0162(9) Uani 1 1 d . . .
H33 H 0.0443 0.8322 0.3344 0.019 Uiso 1 1 calc R . .
C34 C 0.1859(3) 1.0266(3) 0.2885(3) 0.0214(10) Uani 1 1 d . . .
H34 H 0.2207 1.0782 0.2777 0.026 Uiso 1 1 calc R . .
C35 C 0.0861(3) 1.0297(3) 0.2872(2) 0.0173(9) Uani 1 1 d . . .
H35 H 0.0541 1.0846 0.2739 0.021 Uiso 1 1 calc R . .
C37 C 0.3817(3) 0.6952(3) 0.8248(3) 0.0244(10) Uani 1 1 d . . .
H37 H 0.3882 0.6853 0.8752 0.029 Uiso 1 1 calc R . .
C38 C 0.3842(3) 0.6263(3) 0.8005(3) 0.0184(9) Uani 1 1 d . . .
C39 C 0.3957(3) 0.5345(3) 0.8510(2) 0.0167(9) Uani 1 1 d . . .
C40 C 0.4251(3) 0.5140(3) 0.9283(3) 0.0277(11) Uani 1 1 d . . .
H40A H 0.3680 0.5158 0.9584 0.041 Uiso 1 1 calc R . .
H40B H 0.4713 0.5567 0.9295 0.041 Uiso 1 1 calc R . .
H40C H 0.4554 0.4561 0.9475 0.041 Uiso 1 1 calc R . .
C41 C 0.3285(3) 0.3544(3) 0.9255(2) 0.0232(10) Uani 1 1 d . . .
H41A H 0.2872 0.3095 0.9220 0.035 Uiso 1 1 calc R . .
H41B H 0.2882 0.4000 0.9329 0.035 Uiso 1 1 calc R . .
H41C H 0.3717 0.3288 0.9668 0.035 Uiso 1 1 calc R . .
C42 C 0.3916(3) 0.3477(3) 0.8088(2) 0.0141(8) Uani 1 1 d . . .
C43 C 0.3961(3) 0.2563(3) 0.8338(3) 0.0207(10) Uani 1 1 d . . .
H43 H 0.3941 0.2224 0.8848 0.025 Uiso 1 1 calc R . .
C44 C 0.4032(3) 0.2173(3) 0.7839(3) 0.0218(10) Uani 1 1 d . . .
H44 H 0.4061 0.1560 0.8002 0.026 Uiso 1 1 calc R . .
C45 C 0.4064(3) 0.2683(3) 0.7073(2) 0.0175(9) Uani 1 1 d . . .
C46 C 0.4012(3) 0.3577(3) 0.6888(2) 0.0132(8) Uani 1 1 d . . .
C47 C 0.4116(3) 0.2361(3) 0.6493(3) 0.0251(11) Uani 1 1 d . . .
H47 H 0.4174 0.1755 0.6609 0.030 Uiso 1 1 calc R . .
C48 C 0.4085(3) 0.2905(3) 0.5780(3) 0.0229(10) Uani 1 1 d . . .
H48 H 0.4114 0.2673 0.5406 0.027 Uiso 1 1 calc R . .
C49 C 0.4009(3) 0.3822(3) 0.5586(2) 0.0177(9) Uani 1 1 d . . .
C50 C 0.3993(3) 0.4151(3) 0.6145(2) 0.0137(8) Uani 1 1 d . . .
C51 C 0.3904(3) 0.4453(3) 0.4866(3) 0.0227(10) Uani 1 1 d . . .
H51 H 0.3907 0.4275 0.4460 0.027 Uiso 1 1 calc R . .
C52 C 0.3800(3) 0.5306(3) 0.4753(2) 0.0195(9) Uani 1 1 d . . .
H52 H 0.3722 0.5722 0.4272 0.023 Uiso 1 1 calc R . .
C53 C 0.3809(3) 0.5575(3) 0.5354(2) 0.0157(9) Uani 1 1 d . . .
C54 C 0.3867(4) 0.8167(3) 0.5421(3) 0.0281(11) Uani 1 1 d . . .
H54A H 0.4232 0.8100 0.5009 0.042 Uiso 1 1 calc R . .
H54B H 0.4226 0.8529 0.5614 0.042 Uiso 1 1 calc R . .
H54C H 0.3237 0.8441 0.5254 0.042 Uiso 1 1 calc R . .
C55 C 0.3724(3) 0.7287(3) 0.6017(3) 0.0168(9) Uani 1 1 d . . .
C56 C 0.3695(3) 0.7207(3) 0.6795(3) 0.0174(9) Uani 1 1 d . . .
C57 C 0.3642(3) 0.7921(3) 0.7005(3) 0.0232(10) Uani 1 1 d . . .
H57 H 0.3570 0.8491 0.6650 0.028 Uiso 1 1 calc R . .
C58 C 0.3694(3) 0.7783(3) 0.7737(3) 0.0281(12) Uani 1 1 d . . .
H58 H 0.3646 0.8260 0.7892 0.034 Uiso 1 1 calc R . .
C59 C 0.1733(3) 0.5086(3) 0.7637(2) 0.0168(9) Uani 1 1 d . . .
H59 H 0.2073 0.5066 0.8054 0.020 Uiso 1 1 calc R . .
C60 C 0.3284(3) 0.7072(3) 0.4623(3) 0.0273(11) Uani 1 1 d . . .
H60A H 0.2821 0.7446 0.4762 0.041 Uiso 1 1 calc R . .
H60B H 0.2949 0.6767 0.4364 0.041 Uiso 1 1 calc R . .
H60C H 0.3791 0.7426 0.4302 0.041 Uiso 1 1 calc R . .
C61 C 0.0744(3) 0.4957(3) 0.7714(2) 0.0203(10) Uani 1 1 d . . .
H61 H 0.0426 0.4845 0.8174 0.024 Uiso 1 1 calc R . .
C62 C 0.1720(3) 0.5291(3) 0.6425(2) 0.0178(9) Uani 1 1 d . . .
H62 H 0.2055 0.5417 0.5969 0.021 Uiso 1 1 calc R . .
C63 C 0.0735(3) 0.5172(3) 0.6451(3) 0.0200(9) Uani 1 1 d . . .
H63 H 0.0409 0.5212 0.6022 0.024 Uiso 1 1 calc R . .
C64 C -0.0852(3) 0.4821(3) 0.7177(3) 0.0262(11) Uani 1 1 d . . .
H64A H -0.0975 0.4341 0.7013 0.031 Uiso 1 1 calc R . .
H64B H -0.1062 0.4640 0.7697 0.031 Uiso 1 1 calc R . .
C65 C 0.0221(3) 0.4991(3) 0.7112(3) 0.0196(10) Uani 1 1 d . . .
C66 C -0.1430(3) 0.5594(3) 0.6736(3) 0.0399(15) Uani 1 1 d . . .
H66A H -0.1254 0.5738 0.6213 0.048 Uiso 1 1 calc R . .
H66B H -0.1247 0.6087 0.6866 0.048 Uiso 1 1 calc R . .
C67 C -0.2516(3) 0.5504(3) 0.6828(3) 0.0221(10) Uani 1 1 d . . .
C68 C -0.2968(3) 0.4718(3) 0.7011(3) 0.0243(10) Uani 1 1 d . . .
H68 H -0.2593 0.4203 0.7093 0.029 Uiso 1 1 calc R . .
C69 C -0.3963(3) 0.4686(3) 0.7076(2) 0.0200(10) Uani 1 1 d . . .
H69 H -0.4252 0.4138 0.7211 0.024 Uiso 1 1 calc R . .
C70 C -0.3112(3) 0.6227(3) 0.6719(3) 0.0219(10) Uani 1 1 d . . .
H70 H -0.2838 0.6779 0.6600 0.026 Uiso 1 1 calc R . .
C71 C -0.4099(3) 0.6145(3) 0.6782(2) 0.0168(9) Uani 1 1 d . . .
H71 H -0.4486 0.6653 0.6698 0.020 Uiso 1 1 calc R . .
C72 C 0.1658(4) 0.0713(5) 0.0989(3) 0.0451(15) Uani 1 1 d . . .
C73 C 0.1864(6) 0.1620(5) 0.0795(4) 0.072(2) Uani 1 1 d . . .
H73A H 0.2554 0.1682 0.0851 0.108 Uiso 1 1 calc R . .
H73B H 0.1487 0.1847 0.1117 0.108 Uiso 1 1 calc R . .
H73C H 0.1689 0.1943 0.0285 0.108 Uiso 1 1 calc R . .
C74 C 0.6445(4) -0.0057(4) 1.0131(3) 0.0359(13) Uani 1 1 d . . .
C75 C 0.6082(5) 0.0392(4) 0.9388(3) 0.0511(16) Uani 1 1 d . . .
H75A H 0.5733 -0.0016 0.9239 0.077 Uiso 1 1 calc R . .
H75B H 0.6627 0.0621 0.9047 0.077 Uiso 1 1 calc R . .
H75C H 0.5645 0.0869 0.9382 0.077 Uiso 1 1 calc R . .
C76 C 0.6868(6) 0.3387(5) 0.9201(5) 0.075(2) Uani 1 1 d . . .
H76A H 0.7562 0.3249 0.9213 0.112 Uiso 1 1 calc R . .
H76B H 0.6563 0.3189 0.8852 0.112 Uiso 1 1 calc R . .
H76C H 0.6578 0.3098 0.9689 0.112 Uiso 1 1 calc R . .
C77 C 0.6721(5) 0.4312(5) 0.8978(3) 0.0467(15) Uani 1 1 d . . .
C78 C 0.7674(7) 0.7309(4) 0.7853(4) 0.059(2) Uani 1 1 d . . .
C79 C 0.6638(6) 0.7269(4) 0.8000(4) 0.0591(19) Uani 1 1 d . . .
H79A H 0.6298 0.7551 0.7540 0.089 Uiso 1 1 calc R . .
H79B H 0.6468 0.7566 0.8334 0.089 Uiso 1 1 calc R . .
H79C H 0.6451 0.6663 0.8224 0.089 Uiso 1 1 calc R . .
C80 C 0.1452(4) 0.5045(4) -0.0103(3) 0.0338(12) Uani 1 1 d . . .
C81 C 0.1042(5) 0.4609(4) 0.0628(3) 0.0507(16) Uani 1 1 d . . .
H81A H 0.0621 0.5016 0.0760 0.076 Uiso 1 1 calc R . .
H81B H 0.1563 0.4400 0.0980 0.076 Uiso 1 1 calc R . .
H81C H 0.0665 0.4119 0.0637 0.076 Uiso 1 1 calc R . .
C82 C 0.8562(5) 0.2229(4) 0.8070(4) 0.0513(17) Uani 1 1 d . . .
H82A H 0.8744 0.1615 0.8297 0.077 Uiso 1 1 calc R . .
H82B H 0.8690 0.2519 0.8408 0.077 Uiso 1 1 calc R . .
H82C H 0.8940 0.2496 0.7616 0.077 Uiso 1 1 calc R . .
C83 C 0.7529(6) 0.2316(4) 0.7906(3) 0.0476(16) Uani 1 1 d . . .
Co1 Co 0.86973(4) 0.96571(3) 0.30475(3) 0.01142(13) Uani 1 1 d . . .
Co2 Co 0.38250(4) 0.53312(3) 0.69721(3) 0.01097(13) Uani 1 1 d . . .
F1 F 0.5935(2) 0.1644(2) 0.08532(19) 0.0497(9) Uani 1 1 d . . .
F2 F 0.4908(4) 0.1851(3) -0.0067(2) 0.0757(14) Uani 1 1 d . . .
F3 F 0.4954(3) 0.2827(2) 0.0474(2) 0.0562(10) Uani 1 1 d . . .
F4 F 0.4334(3) 0.1500(3) 0.1081(2) 0.0645(11) Uani 1 1 d . . .
F5 F 0.6256(2) 0.9455(2) 0.53792(17) 0.0427(8) Uani 1 1 d . . .
F6 F 0.6426(2) 0.8106(2) 0.53544(17) 0.0421(8) Uani 1 1 d . . .
F7 F 0.7229(2) 0.8448(2) 0.61946(17) 0.0353(7) Uani 1 1 d . . .
F8 F 0.5624(2) 0.8302(2) 0.63102(17) 0.0380(7) Uani 1 1 d . . .
F9 F 0.8537(4) 0.4432(3) 0.5296(2) 0.0944(18) Uani 1 1 d . . .
F10 F 0.9098(3) 0.3154(2) 0.5331(2) 0.0564(10) Uani 1 1 d . . .
F11 F 0.9836(3) 0.3839(4) 0.5923(4) 0.132(3) Uani 1 1 d . . .
F12 F 0.8389(4) 0.3338(3) 0.6323(2) 0.0845(16) Uani 1 1 d . . .
F13 F -0.0610(3) 0.3456(2) 0.8967(2) 0.0624(11) Uani 1 1 d . . .
F14 F 0.0985(2) 0.3286(2) 0.91854(19) 0.0480(9) Uani 1 1 d . . .
F15 F -0.0082(3) 0.3136(3) 1.0109(2) 0.0674(12) Uani 1 1 d . . .
F16 F 0.0030(3) 0.2125(2) 0.9606(2) 0.0493(9) Uani 1 1 d . . .
N1 N 0.8664(2) 0.8598(2) 0.2723(2) 0.0148(7) Uani 1 1 d . . .
N2 N 0.8732(2) 1.0170(2) 0.18240(19) 0.0148(7) Uani 1 1 d . . .
N3 N 0.8653(2) 0.8452(2) 0.4076(2) 0.0165(8) Uani 1 1 d . . .
N4 N 0.8738(2) 1.1026(2) 0.26233(19) 0.0132(7) Uani 1 1 d . . .
N5 N 0.8718(2) 0.9997(2) 0.3981(2) 0.0158(8) Uani 1 1 d . . .
N6 N 0.8759(3) 1.1057(2) 0.1446(2) 0.0193(8) Uani 1 1 d . . .
N7 N 0.8684(2) 0.8569(2) 0.4728(2) 0.0184(8) Uani 1 1 d . . .
N8 N 0.7083(2) 0.9723(2) 0.3065(2) 0.0149(7) Uani 1 1 d . . .
N9 N 0.0317(2) 0.9592(2) 0.30371(19) 0.0142(7) Uani 1 1 d . . .
N10 N 0.3768(2) 0.6395(2) 0.7297(2) 0.0147(7) Uani 1 1 d . . .
N11 N 0.3841(2) 0.4812(2) 0.81844(19) 0.0139(7) Uani 1 1 d . . .
N12 N 0.3949(2) 0.3961(2) 0.73840(19) 0.0124(7) Uani 1 1 d . . .
N13 N 0.3916(2) 0.4999(2) 0.60328(19) 0.0139(7) Uani 1 1 d . . .
N14 N 0.3704(2) 0.6543(2) 0.5944(2) 0.0159(8) Uani 1 1 d . . .
N15 N 0.3722(2) 0.6438(2) 0.5286(2) 0.0181(8) Uani 1 1 d . . .
N16 N 0.3869(2) 0.3920(2) 0.85651(19) 0.0170(8) Uani 1 1 d . . .
N17 N 0.2232(2) 0.5238(2) 0.70109(19) 0.0136(7) Uani 1 1 d . . .
N18 N -0.4551(2) 0.5388(2) 0.69575(19) 0.0141(7) Uani 1 1 d . . .
N19 N 0.1506(4) 0.0007(4) 0.1134(3) 0.0594(16) Uani 1 1 d . . .
N20 N 0.6715(4) -0.0401(3) 1.0706(3) 0.0493(13) Uani 1 1 d . . .
N21 N 0.6611(5) 0.5033(4) 0.8807(4) 0.0688(18) Uani 1 1 d . . .
N22 N 0.8490(6) 0.7348(5) 0.7728(4) 0.087(2) Uani 1 1 d . . .
N23 N 0.6739(5) 0.2378(4) 0.7772(4) 0.0707(18) Uani 1 1 d . . .
N24 N 0.1769(4) 0.5382(3) -0.0679(3) 0.0457(13) 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
B1 F2 1.362(7) . ?
B1 F1 1.377(7) . ?
B1 F3 1.383(7) . ?
B1 F4 1.402(8) . ?
B2 F8 1.377(6) . ?
B2 F6 1.384(6) . ?
B2 F5 1.387(6) . ?
B2 F7 1.414(6) . ?
B3 F11 1.320(7) . ?
B3 F9 1.339(7) . ?
B3 F12 1.379(7) . ?
B3 F10 1.382(7) . ?
B4 F15 1.363(7) . ?
B4 F13 1.383(7) . ?
B4 F16 1.384(7) . ?
B4 F14 1.392(6) . ?
C1 C2 1.362(8) . ?
C1 C23 1.387(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.359(6) . ?
C3 C4 1.480(7) . ?
C4 N3 1.294(6) . ?
C4 C5 1.506(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N7 1.479(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N5 1.324(6) . ?
C7 N7 1.387(6) . ?
C7 C8 1.418(6) . ?
C8 C9 1.361(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(6) . ?
C10 C12 1.436(7) . ?
C11 N5 1.353(5) . ?
C11 C13 1.420(6) . ?
C12 C14 1.360(8) . ?
C12 H12 0.9500 . ?
C13 N4 1.353(5) . ?
C13 C15 1.396(6) . ?
C14 C15 1.426(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(7) . ?
C16 C17 1.359(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(6) . ?
C17 H17 0.9500 . ?
C18 N4 1.327(6) . ?
C18 N6 1.381(6) . ?
C19 N6 1.482(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.285(5) . ?
C20 C21 1.495(6) . ?
C20 C22 1.500(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.327(6) . ?
C22 C23 1.398(6) . ?
C23 H23 0.9500 . ?
C24 N8 1.336(6) . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C28 1.394(7) . ?
C25 H25 0.9500 . ?
C26 N8 1.343(5) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.504(6) . ?
C29 C30 1.478(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.512(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.377(6) . ?
C31 C34 1.398(6) . ?
C32 C33 1.373(6) . ?
C32 H32 0.9500 . ?
C33 N9 1.343(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 N9 1.347(5) . ?
C35 H35 0.9500 . ?
C37 C58 1.384(7) . ?
C37 C38 1.398(6) . ?
C37 H37 0.9500 . ?
C38 N10 1.336(6) . ?
C38 C39 1.488(6) . ?
C39 N11 1.292(5) . ?
C39 C40 1.498(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N16 1.490(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N12 1.320(5) . ?
C42 N16 1.393(5) . ?
C42 C43 1.415(6) . ?
C43 C44 1.364(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.429(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(6) . ?
C45 C47 1.429(6) . ?
C46 N12 1.351(5) . ?
C46 C50 1.421(6) . ?
C47 C48 1.360(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.432(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(6) . ?
C49 C51 1.425(7) . ?
C50 N13 1.347(5) . ?
C51 C52 1.357(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.412(6) . ?
C52 H52 0.9500 . ?
C53 N13 1.334(5) . ?
C53 N15 1.395(5) . ?
C54 C55 1.513(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N14 1.301(5) . ?
C55 C56 1.487(6) . ?
C56 N10 1.348(6) . ?
C56 C57 1.397(6) . ?
C57 C58 1.377(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 N17 1.337(5) . ?
C59 C61 1.389(6) . ?
C59 H59 0.9500 . ?
C60 N15 1.474(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C65 1.391(6) . ?
C61 H61 0.9500 . ?
C62 N17 1.348(5) . ?
C62 C63 1.383(6) . ?
C62 H62 0.9500 . ?
C63 C65 1.398(6) . ?
C63 H63 0.9500 . ?
C64 C66 1.482(7) . ?
C64 C65 1.516(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C67 1.516(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.387(6) . ?
C67 C70 1.389(6) . ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 N18 1.353(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.376(6) . ?
C70 H70 0.9500 . ?
C71 N18 1.348(5) . ?
C71 H71 0.9500 . ?
C72 N19 1.126(8) . ?
C72 C73 1.451(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N20 1.133(7) . ?
C74 C75 1.470(8) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.444(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N21 1.127(8) . ?
C78 N22 1.148(10) . ?
C78 C79 1.453(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 N24 1.142(7) . ?
C80 C81 1.454(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.469(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N23 1.126(9) . ?
Co1 N1 2.091(3) . ?
Co1 N4 2.118(3) . ?
Co1 N5 2.118(4) . ?
Co1 N8 2.235(3) . ?
Co1 N2 2.236(4) . ?
Co1 N9 2.243(3) 1_655 ?
Co1 N3 2.260(4) . ?
Co2 N10 2.095(3) . ?
Co2 N13 2.118(3) . ?
Co2 N12 2.121(3) . ?
Co2 N17 2.214(3) . ?
Co2 N11 2.216(4) . ?
Co2 N18 2.254(3) 1_655 ?
Co2 N14 2.271(4) . ?
N2 N6 1.386(5) . ?
N3 N7 1.370(5) . ?
N9 Co1 2.243(3) 1_455 ?
N11 N16 1.393(5) . ?
N14 N15 1.371(5) . ?
N18 Co2 2.254(3) 1_455 ?

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
F2 B1 F1 111.2(5) . . ?
F2 B1 F3 110.5(5) . . ?
F1 B1 F3 109.4(5) . . ?
F2 B1 F4 108.3(5) . . ?
F1 B1 F4 108.3(5) . . ?
F3 B1 F4 109.1(5) . . ?
F8 B2 F6 111.0(4) . . ?
F8 B2 F5 111.3(4) . . ?
F6 B2 F5 110.0(4) . . ?
F8 B2 F7 106.8(4) . . ?
F6 B2 F7 108.7(4) . . ?
F5 B2 F7 108.9(4) . . ?
F11 B3 F9 112.0(6) . . ?
F11 B3 F12 109.4(6) . . ?
F9 B3 F12 105.8(5) . . ?
F11 B3 F10 109.4(5) . . ?
F9 B3 F10 109.3(5) . . ?
F12 B3 F10 110.8(5) . . ?
F15 B4 F13 110.0(5) . . ?
F15 B4 F16 109.9(5) . . ?
F13 B4 F16 110.2(5) . . ?
F15 B4 F14 109.5(5) . . ?
F13 B4 F14 108.6(5) . . ?
F16 B4 F14 108.7(5) . . ?
C2 C1 C23 120.3(5) . . ?
C2 C1 H1 119.8 . . ?
C23 C1 H1 119.8 . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
N1 C3 C2 120.1(4) . . ?
N1 C3 C4 115.9(4) . . ?
C2 C3 C4 124.0(4) . . ?
N3 C4 C3 113.0(4) . . ?
N3 C4 C5 128.2(5) . . ?
C3 C4 C5 118.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N7 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 N7 114.9(4) . . ?
N5 C7 C8 121.2(4) . . ?
N7 C7 C8 123.9(4) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 115.3(4) . . ?
C11 C10 C12 118.2(5) . . ?
C9 C10 C12 126.5(4) . . ?
N5 C11 C10 123.7(4) . . ?
N5 C11 C13 116.2(4) . . ?
C10 C11 C13 120.2(4) . . ?
C14 C12 C10 120.9(4) . . ?
C14 C12 H12 119.6 . . ?
C10 C12 H12 119.6 . . ?
N4 C13 C15 123.9(4) . . ?
N4 C13 C11 114.8(4) . . ?
C15 C13 C11 121.3(4) . . ?
C12 C14 C15 121.8(4) . . ?
C12 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C13 C15 C16 116.0(4) . . ?
C13 C15 C14 117.6(4) . . ?
C16 C15 C14 126.4(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 N6 116.2(4) . . ?
N4 C18 C17 120.7(4) . . ?
N6 C18 C17 123.0(4) . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 127.8(4) . . ?
N2 C20 C22 112.0(4) . . ?
C21 C20 C22 120.1(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 122.3(4) . . ?
N1 C22 C20 115.5(4) . . ?
C23 C22 C20 122.2(4) . . ?
C1 C23 C22 117.5(5) . . ?
C1 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
N8 C24 C25 123.8(4) . . ?
N8 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C28 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
C28 C25 H25 120.4 . . ?
N8 C26 C27 123.8(4) . . ?
N8 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C25 C28 C27 117.1(4) . . ?
C25 C28 C29 122.8(5) . . ?
C27 C28 C29 120.1(5) . . ?
C30 C29 C28 113.3(4) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 117.3(4) . . ?
C29 C30 H30A 108.0 . . ?
C31 C30 H30A 108.0 . . ?
C29 C30 H30B 108.0 . . ?
C31 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
C32 C31 C34 116.6(4) . . ?
C32 C31 C30 120.1(4) . . ?
C34 C31 C30 123.2(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N9 C33 C32 124.1(4) . . ?
N9 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C35 C34 C31 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C31 C34 H34 120.2 . . ?
N9 C35 C34 123.6(4) . . ?
N9 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C58 C37 C38 118.4(5) . . ?
C58 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
N10 C38 C37 121.4(4) . . ?
N10 C38 C39 115.9(4) . . ?
C37 C38 C39 122.7(4) . . ?
N11 C39 C38 112.2(4) . . ?
N11 C39 C40 127.9(4) . . ?
C38 C39 C40 119.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N16 C41 H41A 109.5 . . ?
N16 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N16 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12 C42 N16 115.9(4) . . ?
N12 C42 C43 121.6(4) . . ?
N16 C42 C43 122.4(4) . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C47 118.2(4) . . ?
C46 C45 C44 115.6(4) . . ?
C47 C45 C44 126.2(4) . . ?
N12 C46 C45 123.9(4) . . ?
N12 C46 C50 115.2(4) . . ?
C45 C46 C50 120.9(4) . . ?
C48 C47 C45 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C45 C47 H47 119.3 . . ?
C47 C48 C49 120.8(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C51 115.2(4) . . ?
C50 C49 C48 118.7(4) . . ?
C51 C49 C48 126.1(4) . . ?
N13 C50 C49 124.3(4) . . ?
N13 C50 C46 115.6(4) . . ?
C49 C50 C46 120.0(4) . . ?
C52 C51 C49 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C49 C51 H51 119.7 . . ?
C51 C52 C53 119.8(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
N13 C53 N15 115.7(4) . . ?
N13 C53 C52 120.8(4) . . ?
N15 C53 C52 123.5(4) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N14 C55 C56 112.9(4) . . ?
N14 C55 C54 127.6(4) . . ?
C56 C55 C54 119.2(4) . . ?
N10 C56 C57 121.1(4) . . ?
N10 C56 C55 115.9(4) . . ?
C57 C56 C55 123.0(4) . . ?
C58 C57 C56 118.6(4) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 C37 120.2(4) . . ?
C57 C58 H58 119.9 . . ?
C37 C58 H58 119.9 . . ?
N17 C59 C61 123.8(4) . . ?
N17 C59 H59 118.1 . . ?
C61 C59 H59 118.1 . . ?
N15 C60 H60A 109.5 . . ?
N15 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N15 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 C65 119.5(4) . . ?
C59 C61 H61 120.2 . . ?
C65 C61 H61 120.2 . . ?
N17 C62 C63 123.6(4) . . ?
N17 C62 H62 118.2 . . ?
C63 C62 H62 118.2 . . ?
C62 C63 C65 119.5(4) . . ?
C62 C63 H63 120.2 . . ?
C65 C63 H63 120.2 . . ?
C66 C64 C65 112.2(4) . . ?
C66 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C66 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C61 C65 C63 117.0(4) . . ?
C61 C65 C64 121.3(4) . . ?
C63 C65 C64 121.7(4) . . ?
C64 C66 C67 115.5(4) . . ?
C64 C66 H66A 108.4 . . ?
C67 C66 H66A 108.4 . . ?
C64 C66 H66B 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C68 C67 C70 116.7(4) . . ?
C68 C67 C66 123.0(4) . . ?
C70 C67 C66 120.3(4) . . ?
C69 C68 C67 119.8(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
N18 C69 C68 124.0(4) . . ?
N18 C69 H69 118.0 . . ?
C68 C69 H69 118.0 . . ?
C71 C70 C67 120.1(4) . . ?
C71 C70 H70 120.0 . . ?
C67 C70 H70 120.0 . . ?
N18 C71 C70 124.1(4) . . ?
N18 C71 H71 117.9 . . ?
C70 C71 H71 117.9 . . ?
N19 C72 C73 179.2(9) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N20 C74 C75 179.3(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N21 C77 C76 179.6(9) . . ?
N22 C78 C79 179.1(9) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N24 C80 C81 179.4(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N23 C83 C82 179.1(8) . . ?
N1 Co1 N4 142.06(14) . . ?
N1 Co1 N5 142.76(14) . . ?
N4 Co1 N5 75.17(14) . . ?
N1 Co1 N8 89.72(13) . . ?
N4 Co1 N8 90.27(12) . . ?
N5 Co1 N8 90.49(13) . . ?
N1 Co1 N2 72.50(14) . . ?
N4 Co1 N2 69.57(13) . . ?
N5 Co1 N2 144.72(14) . . ?
N8 Co1 N2 90.76(13) . . ?
N1 Co1 N9 90.52(12) . 1_655 ?
N4 Co1 N9 89.70(12) . 1_655 ?
N5 Co1 N9 89.16(13) . 1_655 ?
N8 Co1 N9 179.65(13) . 1_655 ?
N2 Co1 N9 89.56(12) . 1_655 ?
N1 Co1 N3 72.72(14) . . ?
N4 Co1 N3 145.22(13) . . ?
N5 Co1 N3 70.05(13) . . ?
N8 Co1 N3 89.49(12) . . ?
N2 Co1 N3 145.22(13) . . ?
N9 Co1 N3 90.34(12) 1_655 . ?
N10 Co2 N13 142.29(14) . . ?
N10 Co2 N12 142.59(14) . . ?
N13 Co2 N12 74.92(13) . . ?
N10 Co2 N17 92.75(12) . . ?
N13 Co2 N17 90.76(13) . . ?
N12 Co2 N17 89.53(12) . . ?
N10 Co2 N11 72.99(13) . . ?
N13 Co2 N11 144.58(13) . . ?
N12 Co2 N11 69.68(13) . . ?
N17 Co2 N11 90.08(13) . . ?
N10 Co2 N18 88.01(12) . 1_655 ?
N13 Co2 N18 89.51(12) . 1_655 ?
N12 Co2 N18 89.00(12) . 1_655 ?
N17 Co2 N18 178.38(13) . 1_655 ?
N11 Co2 N18 88.78(12) . 1_655 ?
N10 Co2 N14 72.54(13) . . ?
N13 Co2 N14 69.98(13) . . ?
N12 Co2 N14 144.85(13) . . ?
N17 Co2 N14 89.16(12) . . ?
N11 Co2 N14 145.44(13) . . ?
N18 Co2 N14 92.43(12) 1_655 . ?
C22 N1 C3 120.0(4) . . ?
C22 N1 Co1 120.2(3) . . ?
C3 N1 Co1 119.8(3) . . ?
C20 N2 N6 122.1(4) . . ?
C20 N2 Co1 118.1(3) . . ?
N6 N2 Co1 118.9(3) . . ?
C4 N3 N7 125.2(4) . . ?
C4 N3 Co1 117.7(3) . . ?
N7 N3 Co1 116.7(3) . . ?
C18 N4 C13 119.2(4) . . ?
C18 N4 Co1 123.5(3) . . ?
C13 N4 Co1 117.3(3) . . ?
C7 N5 C11 119.7(4) . . ?
C7 N5 Co1 123.7(3) . . ?
C11 N5 Co1 116.6(3) . . ?
C18 N6 N2 111.9(3) . . ?
C18 N6 C19 118.0(4) . . ?
N2 N6 C19 119.3(3) . . ?
N3 N7 C7 114.6(4) . . ?
N3 N7 C6 122.7(4) . . ?
C7 N7 C6 120.1(4) . . ?
C24 N8 C26 116.5(4) . . ?
C24 N8 Co1 123.0(3) . . ?
C26 N8 Co1 120.2(3) . . ?
C33 N9 C35 115.8(3) . . ?
C33 N9 Co1 121.4(3) . 1_455 ?
C35 N9 Co1 122.8(3) . 1_455 ?
C38 N10 C56 120.2(4) . . ?
C38 N10 Co2 119.3(3) . . ?
C56 N10 Co2 120.5(3) . . ?
C39 N11 N16 121.6(4) . . ?
C39 N11 Co2 118.3(3) . . ?
N16 N11 Co2 119.4(2) . . ?
C42 N12 C46 119.3(4) . . ?
C42 N12 Co2 123.5(3) . . ?
C46 N12 Co2 117.1(3) . . ?
C53 N13 C50 119.2(4) . . ?
C53 N13 Co2 123.3(3) . . ?
C50 N13 Co2 117.1(3) . . ?
C55 N14 N15 124.5(4) . . ?
C55 N14 Co2 117.7(3) . . ?
N15 N14 Co2 117.4(3) . . ?
N14 N15 C53 113.4(3) . . ?
N14 N15 C60 122.9(4) . . ?
C53 N15 C60 118.7(4) . . ?
N11 N16 C42 111.3(3) . . ?
N11 N16 C41 119.2(3) . . ?
C42 N16 C41 117.9(3) . . ?
C59 N17 C62 116.5(4) . . ?
C59 N17 Co2 120.7(3) . . ?
C62 N17 Co2 122.7(3) . . ?
C71 N18 C69 115.2(4) . . ?
C71 N18 Co2 121.5(3) . 1_455 ?
C69 N18 Co2 123.1(3) . 1_455 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.096




###END

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-tdmmb-pyz
_database_code_depnum_ccdc_archive 'CCDC 1444643'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            C29H30B2CoF8N10O
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 B2 Co F8 N10 O'
_chemical_formula_weight         767.18

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.7431(11)
_cell_length_b                   12.2307(14)
_cell_length_c                   14.5005(17)
_cell_angle_alpha                95.953(2)
_cell_angle_beta                 107.564(2)
_cell_angle_gamma                99.913(2)
_cell_volume                     1600.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2755
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.69

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11053
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.58
_reflns_number_total             7362
_reflns_number_gt                5318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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 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. 
 As there are multiple disorders in the BF4(-) anions in the struture, 
 restrains were applied during the refinement of the struture for the 
 disordered BF4(-) anions. The following restrains were used:
 DELU 0.02 0.01 F6A B2
 ISOR 0.01 F5A
 DFIX 41 B1 F1A B1 F1B B1 F2A B1 F2B B1 F3A B1 F3B B1 F4A B1 F4B
 DFIX 41 B2 F5A B2 F5B B2 F6A B2 F6B B2 F7A B2 F7B B2 F8A B2 F8B
;

_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)+(0.0799P)²+0.2989P] 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         7362
_refine_ls_number_parameters     546
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.038
_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
Co1 Co 0.97164(4) 0.49134(3) 0.24594(3) 0.02745(13) Uani 1 1 d . . .
N1 N 1.1948(3) 0.4850(2) 0.28807(17) 0.0364(5) Uani 1 1 d . . .
N2 N 0.9845(3) 0.3086(2) 0.23053(17) 0.0363(5) Uani 1 1 d . . .
N3 N 0.8531(3) 0.2290(2) 0.19086(19) 0.0466(7) Uani 1 1 d . . .
N4 N 0.7586(3) 0.3878(2) 0.18057(17) 0.0360(5) Uani 1 1 d . . .
N5 N 0.8296(3) 0.6055(2) 0.21876(17) 0.0368(5) Uani 1 1 d . . .
N6 N 1.0266(3) 0.7551(2) 0.2863(2) 0.0467(7) Uani 1 1 d . . .
N7 N 1.1034(3) 0.6698(2) 0.29611(17) 0.0383(6) Uani 1 1 d . . .
N8 N 0.9805(2) 0.49195(19) 0.39971(16) 0.0308(5) Uani 1 1 d . . .
N9 N 0.9857(2) 0.49736(19) 0.09288(15) 0.0298(5) Uani 1 1 d . . .
N29 N 0.7085(5) 0.2848(4) 0.4200(4) 0.1095(16) Uani 1 1 d . . .
C1 C 1.4845(4) 0.4713(5) 0.3616(3) 0.0763(13) Uani 1 1 d . . .
H1 H 1.5846 0.4666 0.3891 0.092 Uiso 1 1 calc R . .
C2 C 1.3802(4) 0.3761(4) 0.3213(3) 0.0661(11) Uani 1 1 d . . .
H2 H 1.4066 0.3049 0.3183 0.079 Uiso 1 1 calc R . .
C3 C 1.2333(3) 0.3840(3) 0.2843(2) 0.0435(7) Uani 1 1 d . . .
C4 C 1.1110(4) 0.2853(3) 0.2399(2) 0.0445(8) Uani 1 1 d . . .
C5 C 1.1442(5) 0.1760(3) 0.2051(3) 0.0747(12) Uani 1 1 d . . .
H5A H 1.1694 0.1342 0.2598 0.112 Uiso 1 1 calc R . .
H5B H 1.2273 0.1912 0.1802 0.112 Uiso 1 1 calc R . .
H5C H 1.0574 0.1312 0.1526 0.112 Uiso 1 1 calc R . .
C6 C 0.8356(6) 0.1148(3) 0.2151(3) 0.0739(12) Uani 1 1 d . . .
H6A H 0.8446 0.0623 0.1624 0.111 Uiso 1 1 calc R . .
H6B H 0.7383 0.0921 0.2222 0.111 Uiso 1 1 calc R . .
H6C H 0.9123 0.1138 0.2768 0.111 Uiso 1 1 calc R . .
C7 C 0.7310(4) 0.2772(3) 0.1647(2) 0.0441(8) Uani 1 1 d . . .
C8 C 0.5848(5) 0.2128(4) 0.1184(3) 0.0652(11) Uani 1 1 d . . .
H8 H 0.5658 0.1329 0.1055 0.078 Uiso 1 1 calc R . .
C9 C 0.4722(4) 0.2687(4) 0.0929(3) 0.0750(14) Uani 1 1 d . . .
H9 H 0.3742 0.2264 0.0624 0.090 Uiso 1 1 calc R . .
C10 C 0.4971(4) 0.3864(4) 0.1103(3) 0.0605(10) Uani 1 1 d . . .
C11 C 0.3894(4) 0.4543(6) 0.0854(3) 0.0813(16) Uani 1 1 d . . .
H11 H 0.2885 0.4187 0.0545 0.098 Uiso 1 1 calc R . .
C12 C 0.4286(5) 0.5688(6) 0.1052(3) 0.0829(15) Uani 1 1 d . . .
H12 H 0.3544 0.6113 0.0878 0.099 Uiso 1 1 calc R . .
C13 C 0.5771(4) 0.6258(4) 0.1510(3) 0.0610(11) Uani 1 1 d . . .
C14 C 0.6836(3) 0.5607(3) 0.1752(2) 0.0434(8) Uani 1 1 d . . .
C15 C 0.6448(3) 0.4414(3) 0.1544(2) 0.0431(7) Uani 1 1 d . . .
C16 C 0.6302(6) 0.7430(4) 0.1737(3) 0.0744(13) Uani 1 1 d . . .
H16 H 0.5632 0.7915 0.1578 0.089 Uiso 1 1 calc R . .
C17 C 0.7759(6) 0.7877(4) 0.2182(3) 0.0696(12) Uani 1 1 d . . .
H17 H 0.8105 0.8670 0.2336 0.084 Uiso 1 1 calc R . .
C18 C 0.8765(4) 0.7160(3) 0.2415(2) 0.0456(8) Uani 1 1 d . . .
C19 C 1.0813(6) 0.8644(3) 0.3530(3) 0.0810(14) Uani 1 1 d . . .
H19A H 1.1573 0.8569 0.4128 0.121 Uiso 1 1 calc R . .
H19B H 0.9995 0.8877 0.3700 0.121 Uiso 1 1 calc R . .
H19C H 1.1235 0.9211 0.3203 0.121 Uiso 1 1 calc R . .
C20 C 1.2443(4) 0.6852(3) 0.3206(2) 0.0446(8) Uani 1 1 d . . .
C21 C 1.3569(5) 0.7934(4) 0.3370(3) 0.0800(14) Uani 1 1 d . . .
H21A H 1.3091 0.8488 0.3028 0.120 Uiso 1 1 calc R . .
H21B H 1.4354 0.7785 0.3114 0.120 Uiso 1 1 calc R . .
H21C H 1.3992 0.8229 0.4074 0.120 Uiso 1 1 calc R . .
C22 C 1.2985(3) 0.5797(3) 0.3251(2) 0.0445(8) Uani 1 1 d . . .
C23 C 1.4479(4) 0.5754(4) 0.3636(3) 0.0696(12) Uani 1 1 d . . .
H23 H 1.5217 0.6424 0.3902 0.084 Uiso 1 1 calc R . .
C24 C 0.9336(3) 0.5690(2) 0.4471(2) 0.0373(6) Uani 1 1 d . . .
H24 H 0.8847 0.6200 0.4115 0.045 Uiso 1 1 calc R . .
C25 C 1.0465(3) 0.4224(3) 0.4542(2) 0.0389(7) Uani 1 1 d . . .
H25 H 1.0809 0.3652 0.4238 0.047 Uiso 1 1 calc R . .
C26 C 1.0271(3) 0.5932(2) 0.0634(2) 0.0335(6) Uani 1 1 d . . .
H26 H 1.0471 0.6621 0.1067 0.040 Uiso 1 1 calc R . .
C27 C 0.9580(3) 0.4040(2) 0.0280(2) 0.0347(6) Uani 1 1 d . . .
H27 H 0.9271 0.3333 0.0454 0.042 Uiso 1 1 calc R . .
C28 C 0.6473(5) 0.1951(5) 0.3991(4) 0.0742(12) Uani 1 1 d . . .
C30 C 0.5660(7) 0.0803(5) 0.3719(4) 0.1066(18) Uani 1 1 d . . .
H30A H 0.6349 0.0296 0.3827 0.160 Uiso 1 1 calc R . .
H30B H 0.5058 0.0665 0.3025 0.160 Uiso 1 1 calc R . .
H30C H 0.5019 0.0666 0.4120 0.160 Uiso 1 1 calc R . .
B1 B 1.2183(5) 0.1581(4) 0.4923(3) 0.0599(11) Uani 1 1 d D . .
F1A F 1.3231(16) 0.1420(15) 0.4567(10) 0.169(8) Uani 0.515(11) 1 d PD A 1
F2A F 1.0902(15) 0.1406(17) 0.4213(12) 0.117(5) Uani 0.515(11) 1 d PD A 1
F3A F 1.2497(9) 0.2475(6) 0.5581(8) 0.110(5) Uani 0.515(11) 1 d PD A 1
F4A F 1.2039(13) 0.0701(8) 0.5465(8) 0.140(4) Uani 0.515(11) 1 d PD A 1
F1B F 1.2880(16) 0.0827(11) 0.4773(16) 0.171(8) Uani 0.485(11) 1 d PD A 2
F2B F 1.2817(10) 0.2560(7) 0.4640(8) 0.125(4) Uani 0.485(11) 1 d PD A 2
F3B F 1.0747(15) 0.137(2) 0.4445(15) 0.144(8) Uani 0.485(11) 1 d PD A 2
F4B F 1.2467(15) 0.1858(17) 0.5838(7) 0.175(7) Uani 0.485(11) 1 d PD A 2
B2 B -0.2876(8) 0.0774(5) -0.0929(4) 0.0879(19) Uani 1 1 d DU . .
F5A F -0.321(2) 0.0098(12) -0.1664(11) 0.132(6) Uani 0.323(10) 1 d PDU B 1
F6A F -0.288(3) 0.0070(16) -0.0315(17) 0.182(13) Uani 0.323(10) 1 d PDU B 1
F7A F -0.306(3) 0.1769(16) -0.091(3) 0.246(17) Uani 0.323(10) 1 d PD B 1
F8A F -0.139(2) 0.1325(17) -0.063(4) 0.34(2) Uani 0.323(10) 1 d PD B 1
F5B F -0.2236(12) 0.0548(9) -0.1626(5) 0.140(4) Uani 0.677(10) 1 d PD B 2
F6B F -0.2346(17) 0.0285(11) -0.0182(6) 0.183(6) Uani 0.677(10) 1 d PD B 2
F7B F -0.2670(10) 0.1863(5) -0.0666(8) 0.124(3) Uani 0.677(10) 1 d PD B 2
F8B F -0.4456(6) 0.0481(4) -0.1370(5) 0.139(3) Uani 0.677(10) 1 d PD B 2
O1 O 0.0863(10) 0.1436(7) -0.0466(7) 0.268(4) Uani 1 1 d . . .
H1C H 0.0250 0.1336 -0.1021 0.402 Uiso 1 1 d . . .
H1D H 0.0466 0.1220 -0.0062 0.402 Uiso 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
Co1 N1 2.092(2) . ?
Co1 N4 2.114(2) . ?
Co1 N5 2.115(2) . ?
Co1 N8 2.204(2) . ?
Co1 N2 2.252(2) . ?
Co1 N7 2.255(2) . ?
Co1 N9 2.272(2) . ?
N1 C22 1.338(4) . ?
N1 C3 1.352(4) . ?
N2 C4 1.283(4) . ?
N2 N3 1.388(4) . ?
N3 C7 1.386(4) . ?
N3 C6 1.470(4) . ?
N4 C7 1.315(4) . ?
N4 C15 1.360(4) . ?
N5 C18 1.322(4) . ?
N5 C14 1.357(4) . ?
N6 N7 1.380(4) . ?
N6 C18 1.382(5) . ?
N6 C19 1.477(4) . ?
N7 C20 1.284(4) . ?
N8 C24 1.331(3) . ?
N8 C25 1.335(3) . ?
N9 C26 1.328(3) . ?
N9 C27 1.334(3) . ?
N29 C28 1.117(6) . ?
C1 C2 1.350(6) . ?
C1 C23 1.380(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.474(5) . ?
C4 C5 1.501(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.424(5) . ?
C8 C9 1.369(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 H9 0.9500 . ?
C10 C15 1.398(4) . ?
C10 C11 1.434(6) . ?
C11 C12 1.362(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 C16 1.405(6) . ?
C14 C15 1.420(5) . ?
C16 C17 1.355(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(5) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.477(5) . ?
C20 C21 1.512(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.405(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) 2_766 ?
C24 H24 0.9500 . ?
C25 C24 1.376(4) 2_766 ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) 2_765 ?
C26 H26 0.9500 . ?
C27 C26 1.379(4) 2_765 ?
C27 H27 0.9500 . ?
C28 C30 1.438(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 F4B 1.267(9) . ?
B1 F1B 1.273(10) . ?
B1 F3A 1.301(8) . ?
B1 F1A 1.309(10) . ?
B1 F2A 1.324(12) . ?
B1 F3B 1.326(13) . ?
B1 F2B 1.409(7) . ?
B1 F4A 1.409(8) . ?
B2 F5A 1.200(12) . ?
B2 F7A 1.260(15) . ?
B2 F6A 1.302(15) . ?
B2 F6B 1.304(10) . ?
B2 F7B 1.310(8) . ?
B2 F5B 1.367(8) . ?
B2 F8A 1.405(16) . ?
B2 F8B 1.440(8) . ?
O1 H1C 0.827 . ?
O1 H1D 0.834 . ?

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 Co1 N4 141.72(10) . . ?
N1 Co1 N5 141.86(10) . . ?
N4 Co1 N5 75.52(10) . . ?
N1 Co1 N8 88.94(9) . . ?
N4 Co1 N8 96.98(8) . . ?
N5 Co1 N8 94.77(9) . . ?
N1 Co1 N2 72.56(10) . . ?
N4 Co1 N2 69.62(9) . . ?
N5 Co1 N2 145.13(10) . . ?
N8 Co1 N2 90.38(8) . . ?
N1 Co1 N7 72.48(10) . . ?
N4 Co1 N7 145.44(10) . . ?
N5 Co1 N7 69.93(10) . . ?
N8 Co1 N7 86.23(8) . . ?
N2 Co1 N7 144.92(10) . . ?
N1 Co1 N9 86.16(8) . . ?
N4 Co1 N9 88.23(8) . . ?
N5 Co1 N9 87.77(8) . . ?
N8 Co1 N9 174.64(8) . . ?
N2 Co1 N9 90.23(8) . . ?
N7 Co1 N9 90.22(8) . . ?
C22 N1 C3 120.2(3) . . ?
C22 N1 Co1 120.2(2) . . ?
C3 N1 Co1 119.5(2) . . ?
C4 N2 N3 123.1(3) . . ?
C4 N2 Co1 117.7(2) . . ?
N3 N2 Co1 117.64(18) . . ?
C7 N3 N2 112.7(2) . . ?
C7 N3 C6 119.2(3) . . ?
N2 N3 C6 122.5(3) . . ?
C7 N4 C15 119.2(3) . . ?
C7 N4 Co1 124.2(2) . . ?
C15 N4 Co1 116.5(2) . . ?
C18 N5 C14 119.7(3) . . ?
C18 N5 Co1 123.3(2) . . ?
C14 N5 Co1 117.0(2) . . ?
N7 N6 C18 112.9(2) . . ?
N7 N6 C19 122.4(3) . . ?
C18 N6 C19 119.2(3) . . ?
C20 N7 N6 124.3(3) . . ?
C20 N7 Co1 117.6(2) . . ?
N6 N7 Co1 117.50(19) . . ?
C24 N8 C25 115.5(2) . . ?
C24 N8 Co1 122.04(18) . . ?
C25 N8 Co1 122.10(18) . . ?
C26 N9 C27 115.7(2) . . ?
C26 N9 Co1 122.45(17) . . ?
C27 N9 Co1 121.84(18) . . ?
C2 C1 C23 121.0(4) . . ?
C2 C1 H1 119.5 . . ?
C23 C1 H1 119.5 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
N1 C3 C2 120.9(3) . . ?
N1 C3 C4 115.8(3) . . ?
C2 C3 C4 123.3(3) . . ?
N2 C4 C3 112.7(3) . . ?
N2 C4 C5 128.1(3) . . ?
C3 C4 C5 119.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N3 115.8(3) . . ?
N4 C7 C8 121.1(4) . . ?
N3 C7 C8 123.0(3) . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C15 C10 C9 114.9(4) . . ?
C15 C10 C11 117.9(4) . . ?
C9 C10 C11 127.2(4) . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C16 115.9(4) . . ?
C14 C13 C12 117.8(4) . . ?
C16 C13 C12 126.4(4) . . ?
N5 C14 C13 123.3(3) . . ?
N5 C14 C15 115.2(3) . . ?
C13 C14 C15 121.5(3) . . ?
N4 C15 C10 124.3(3) . . ?
N4 C15 C14 115.8(3) . . ?
C10 C15 C14 120.0(3) . . ?
C17 C16 C13 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C13 C16 H16 119.6 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N5 C18 N6 116.3(3) . . ?
N5 C18 C17 120.4(4) . . ?
N6 C18 C17 123.3(3) . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 C22 113.4(3) . . ?
N7 C20 C21 129.0(4) . . ?
C22 C20 C21 117.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 120.6(3) . . ?
N1 C22 C20 115.4(3) . . ?
C23 C22 C20 123.9(3) . . ?
C1 C23 C22 118.3(4) . . ?
C1 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
N8 C24 C25 122.4(3) . 2_766 ?
N8 C24 H24 118.8 . . ?
C25 C24 H24 118.8 2_766 . ?
N8 C25 C24 122.1(3) . 2_766 ?
N8 C25 H25 118.9 . . ?
C24 C25 H25 118.9 2_766 . ?
N9 C26 C27 122.2(2) . 2_765 ?
N9 C26 H26 118.9 . . ?
C27 C26 H26 118.9 2_765 . ?
N9 C27 C26 122.1(2) . 2_765 ?
N9 C27 H27 119.0 . . ?
C26 C27 H27 119.0 2_765 . ?
N29 C28 C30 179.0(6) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F4B B1 F1B 109.1(12) . . ?
F3A B1 F1A 116.0(9) . . ?
F3A B1 F2A 116.1(10) . . ?
F1A B1 F2A 110.8(12) . . ?
F4B B1 F3B 111.7(13) . . ?
F1B B1 F3B 117.3(14) . . ?
F4B B1 F2B 103.8(8) . . ?
F1B B1 F2B 107.0(9) . . ?
F3B B1 F2B 106.9(11) . . ?
F3A B1 F4A 102.7(7) . . ?
F1A B1 F4A 104.4(8) . . ?
F2A B1 F4A 105.1(10) . . ?
F5A B2 F7A 124.3(19) . . ?
F5A B2 F6A 98.0(15) . . ?
F7A B2 F6A 133(2) . . ?
F6B B2 F7B 111.6(9) . . ?
F6B B2 F5B 109.5(8) . . ?
F7B B2 F5B 110.4(8) . . ?
F5A B2 F8A 111.6(19) . . ?
F7A B2 F8A 82.2(16) . . ?
F6A B2 F8A 102.9(19) . . ?
F6B B2 F8B 115.1(9) . . ?
F7B B2 F8B 100.6(6) . . ?
F5B B2 F8B 109.4(7) . . ?
H1C O1 H1D 110.9 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.113
_exptl_crystal_preparation       'Magnetic properties'
