# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'David Harding'
'H Adams'
'Rathawat Daengngern'
'Phimphaka Harding'
'Saranphong Yimklan'

_publ_contact_author_name        'David Harding'
_publ_contact_author_email       HDAVID@WU.AC.TH

_publ_section_title              
;
Synthesis and Characterization of Redox-active
Tris(pyrazolyl)borate Cobalt Complexes
;

# Attachment 'rd0809_0m1.cif'

data_rd0809_0m
_database_code_depnum_ccdc_archive 'CCDC 699940'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H35 B Co F6 N6 O2'
_chemical_formula_weight         935.58

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.0543(4)
_cell_length_b                   33.1382(15)
_cell_length_c                   13.3035(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.481(3)
_cell_angle_gamma                90.00
_cell_volume                     4412.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      22.51

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1916
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 100
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            114376
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10138
_reflns_number_gt                7738
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+6.5641P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10138
_refine_ls_number_parameters     595
_refine_ls_number_restraints     424
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.032
_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 0.35938(4) 0.126097(10) 0.80300(3) 0.01615(11) Uani 1 1 d . . .
B1 B 0.2674(3) 0.21388(9) 0.8296(2) 0.0154(5) Uani 1 1 d . . .
H1 H 0.2374 0.2423 0.8393 0.018 Uiso 1 1 calc R . .
N1 N 0.2660(2) 0.14701(6) 0.92364(16) 0.0160(4) Uani 1 1 d . . .
N2 N 0.2335(2) 0.18715(6) 0.92004(15) 0.0150(4) Uani 1 1 d . . .
N3 N 0.4855(2) 0.17653(6) 0.83017(16) 0.0165(4) Uani 1 1 d . . .
N4 N 0.4200(2) 0.21289(6) 0.82022(16) 0.0160(4) Uani 1 1 d . . .
N5 N 0.2281(2) 0.15817(6) 0.70130(16) 0.0164(4) Uani 1 1 d . . .
N6 N 0.1938(2) 0.19588(6) 0.73194(15) 0.0149(4) Uani 1 1 d . . .
O1 O 0.2615(2) 0.07255(6) 0.79793(15) 0.0244(4) Uani 1 1 d . . .
O2 O 0.49308(19) 0.10061(6) 0.71864(15) 0.0232(4) Uani 1 1 d . . .
C1 C 0.2111(3) 0.13115(8) 1.00349(19) 0.0182(5) Uani 1 1 d U . .
C2 C 0.1390(3) 0.16095(8) 1.0491(2) 0.0191(5) Uani 1 1 d U . .
H2 H 0.0882 0.1578 1.1053 0.023 Uiso 1 1 calc R . .
C3 C 0.1568(3) 0.19589(8) 0.99582(19) 0.0179(5) Uani 1 1 d U . .
C4 C 0.6168(3) 0.18438(8) 0.83034(19) 0.0183(5) Uani 1 1 d U . .
C5 C 0.6361(3) 0.22569(8) 0.81733(19) 0.0186(5) Uani 1 1 d U . .
H5 H 0.7189 0.2392 0.8137 0.022 Uiso 1 1 calc R . .
C6 C 0.5101(3) 0.24306(8) 0.81079(18) 0.0168(5) Uani 1 1 d U . .
C7 C 0.1470(3) 0.14981(8) 0.6172(2) 0.0201(5) Uani 1 1 d U . .
C8 C 0.0613(3) 0.18235(8) 0.5933(2) 0.0201(5) Uani 1 1 d U . .
H8 H -0.0052 0.1843 0.5378 0.024 Uiso 1 1 calc R . .
C9 C 0.0935(3) 0.21121(8) 0.66734(19) 0.0175(5) Uani 1 1 d U . .
C10 C 0.4963(3) 0.06494(9) 0.6885(2) 0.0289(6) Uani 1 1 d U . .
C11 C 0.4098(3) 0.03341(9) 0.7066(3) 0.0326(6) Uani 1 1 d U . .
H11 H 0.4269 0.0070 0.6830 0.039 Uiso 1 1 calc R . .
C12 C 0.2978(3) 0.04036(9) 0.7595(2) 0.0303(6) Uani 1 1 d U . .
C13 C 0.2420(3) 0.08989(8) 1.0397(2) 0.0207(5) Uani 1 1 d U . .
C14 C 0.3685(3) 0.07344(9) 1.0335(2) 0.0253(5) Uani 1 1 d U . .
H14 H 0.4332 0.0882 1.0011 0.030 Uiso 1 1 calc R . .
C15 C 0.4014(3) 0.03560(9) 1.0742(3) 0.0327(6) Uani 1 1 d U . .
H15 H 0.4879 0.0247 1.0697 0.039 Uiso 1 1 calc R . .
C16 C 0.3064(4) 0.01391(10) 1.1217(3) 0.0369(6) Uani 1 1 d U . .
H16 H 0.3280 -0.0119 1.1496 0.044 Uiso 1 1 calc R . .
C17 C 0.1808(4) 0.03005(10) 1.1280(3) 0.0362(6) Uani 1 1 d U . .
H17 H 0.1159 0.0151 1.1597 0.043 Uiso 1 1 calc R . .
C18 C 0.1486(3) 0.06795(9) 1.0885(2) 0.0283(6) Uani 1 1 d U . .
H18 H 0.0626 0.0790 1.0947 0.034 Uiso 1 1 calc R . .
C19 C 0.1099(3) 0.23693(8) 1.01802(19) 0.0193(5) Uani 1 1 d U . .
C20 C -0.0250(3) 0.24314(9) 1.0314(2) 0.0237(5) Uani 1 1 d U . .
H20 H -0.0865 0.2214 1.0225 0.028 Uiso 1 1 calc R . .
C21 C -0.0688(3) 0.28107(9) 1.0578(2) 0.0285(6) Uani 1 1 d U . .
H21 H -0.1604 0.2852 1.0668 0.034 Uiso 1 1 calc R . .
C22 C 0.0203(3) 0.31288(9) 1.0711(2) 0.0296(6) Uani 1 1 d U . .
H22 H -0.0100 0.3387 1.0902 0.036 Uiso 1 1 calc R . .
C23 C 0.1543(3) 0.30718(9) 1.0565(2) 0.0279(6) Uani 1 1 d U . .
H23 H 0.2152 0.3291 1.0644 0.034 Uiso 1 1 calc R . .
C24 C 0.1985(3) 0.26932(8) 1.0303(2) 0.0235(5) Uani 1 1 d U . .
H24 H 0.2900 0.2654 1.0206 0.028 Uiso 1 1 calc R . .
C25 C 0.7187(3) 0.15246(8) 0.8463(2) 0.0192(5) Uani 1 1 d U . .
C26 C 0.7038(3) 0.12083(8) 0.9134(2) 0.0229(5) Uani 1 1 d U . .
H26 H 0.6261 0.1196 0.9487 0.027 Uiso 1 1 calc R . .
C27 C 0.8012(3) 0.09112(9) 0.9293(2) 0.0263(5) Uani 1 1 d U . .
H27 H 0.7896 0.0697 0.9751 0.032 Uiso 1 1 calc R . .
C28 C 0.9153(3) 0.09274(9) 0.8783(2) 0.0269(5) Uani 1 1 d U . .
H28 H 0.9815 0.0723 0.8884 0.032 Uiso 1 1 calc R . .
C29 C 0.9319(3) 0.12432(9) 0.8127(2) 0.0262(5) Uani 1 1 d U . .
H29 H 1.0104 0.1257 0.7784 0.031 Uiso 1 1 calc R . .
C30 C 0.8352(3) 0.15403(9) 0.7965(2) 0.0222(5) Uani 1 1 d U . .
H30 H 0.8481 0.1756 0.7514 0.027 Uiso 1 1 calc R . .
C31 C 0.4765(3) 0.28605(8) 0.79405(19) 0.0176(4) Uani 1 1 d U . .
C32 C 0.5683(3) 0.31558(8) 0.8323(2) 0.0212(5) Uani 1 1 d U . .
H32 H 0.6485 0.3075 0.8706 0.025 Uiso 1 1 calc R . .
C33 C 0.5435(3) 0.35629(8) 0.8151(2) 0.0247(5) Uani 1 1 d U . .
H33 H 0.6069 0.3759 0.8410 0.030 Uiso 1 1 calc R . .
C34 C 0.4261(3) 0.36844(9) 0.7601(2) 0.0268(5) Uani 1 1 d U . .
H34 H 0.4080 0.3963 0.7496 0.032 Uiso 1 1 calc R . .
C35 C 0.3355(3) 0.33971(9) 0.7206(2) 0.0260(5) Uani 1 1 d U . .
H35 H 0.2556 0.3480 0.6824 0.031 Uiso 1 1 calc R . .
C36 C 0.3606(3) 0.29882(8) 0.7366(2) 0.0212(5) Uani 1 1 d U . .
H36 H 0.2984 0.2794 0.7081 0.025 Uiso 1 1 calc R . .
C37 C 0.1500(3) 0.11133(8) 0.5609(2) 0.0253(5) Uani 1 1 d U . .
C38 C 0.0322(4) 0.08921(9) 0.5423(2) 0.0330(6) Uani 1 1 d U . .
H38 H -0.0461 0.0977 0.5709 0.040 Uiso 1 1 calc R . .
C39 C 0.0286(4) 0.05488(10) 0.4825(3) 0.0381(7) Uani 1 1 d U . .
H39 H -0.0520 0.0400 0.4704 0.046 Uiso 1 1 calc R . .
C40 C 0.1421(4) 0.04230(10) 0.4404(3) 0.0397(7) Uani 1 1 d U . .
H40 H 0.1395 0.0186 0.3999 0.048 Uiso 1 1 calc R . .
C41 C 0.2597(4) 0.06419(10) 0.4573(3) 0.0411(7) Uani 1 1 d U . .
H41 H 0.3372 0.0558 0.4274 0.049 Uiso 1 1 calc R . .
C42 C 0.2641(3) 0.09864(10) 0.5181(2) 0.0337(6) Uani 1 1 d U . .
H42 H 0.3450 0.1134 0.5303 0.040 Uiso 1 1 calc R . .
C43 C 0.0376(3) 0.25181(8) 0.67745(19) 0.0179(5) Uani 1 1 d U . .
C44 C -0.0121(3) 0.26456(8) 0.7670(2) 0.0209(5) Uani 1 1 d U . .
H44 H -0.0128 0.2464 0.8222 0.025 Uiso 1 1 calc R . .
C45 C -0.0603(3) 0.30350(9) 0.7753(2) 0.0256(5) Uani 1 1 d U . .
H45 H -0.0922 0.3121 0.8367 0.031 Uiso 1 1 calc R . .
C46 C -0.0623(3) 0.32995(9) 0.6943(2) 0.0270(5) Uani 1 1 d U . .
H46 H -0.0960 0.3565 0.7001 0.032 Uiso 1 1 calc R . .
C47 C -0.0148(3) 0.31741(9) 0.6049(2) 0.0250(5) Uani 1 1 d U . .
H47 H -0.0161 0.3355 0.5494 0.030 Uiso 1 1 calc R . .
C48 C 0.0345(3) 0.27860(8) 0.5957(2) 0.0204(5) Uani 1 1 d U . .
H48 H 0.0662 0.2702 0.5340 0.025 Uiso 1 1 calc R . .
C49 C 0.2022(4) 0.00503(10) 0.7716(3) 0.0377(7) Uani 1 1 d U . .
C50 C 0.6115(3) 0.05635(10) 0.6231(3) 0.0353(7) Uani 1 1 d U . .
F1 F 0.7270(2) 0.05573(9) 0.67604(19) 0.0633(7) Uani 1 1 d . . .
F2 F 0.5969(3) 0.02293(8) 0.5698(2) 0.0723(9) Uani 1 1 d . . .
F3 F 0.6198(3) 0.08532(8) 0.5526(2) 0.0752(9) Uani 1 1 d . . .
F4 F 0.1933(3) -0.00303(9) 0.8671(2) 0.0825(10) Uani 1 1 d . . .
F5 F 0.0820(2) 0.01317(8) 0.7318(2) 0.0631(7) Uani 1 1 d . . .
F6 F 0.2377(3) -0.02881(8) 0.7271(3) 0.1037(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01738(19) 0.01542(18) 0.01602(18) -0.00100(13) 0.00345(13) 0.00007(13)
B1 0.0144(14) 0.0176(13) 0.0144(13) 0.0001(10) 0.0025(10) -0.0017(10)
N1 0.0166(11) 0.0155(10) 0.0160(10) 0.0008(8) 0.0019(8) -0.0002(8)
N2 0.0138(10) 0.0167(10) 0.0147(10) -0.0013(8) 0.0024(8) -0.0003(8)
N3 0.0163(11) 0.0164(10) 0.0175(10) -0.0011(8) 0.0054(8) 0.0013(8)
N4 0.0160(11) 0.0150(10) 0.0175(10) 0.0008(8) 0.0043(8) -0.0002(8)
N5 0.0186(11) 0.0156(10) 0.0155(10) -0.0021(8) 0.0034(8) -0.0006(8)
N6 0.0153(11) 0.0153(10) 0.0145(10) -0.0007(8) 0.0039(8) 0.0001(8)
O1 0.0297(11) 0.0202(10) 0.0237(10) -0.0021(8) 0.0047(8) -0.0040(8)
O2 0.0211(10) 0.0213(9) 0.0275(10) -0.0047(8) 0.0035(8) 0.0016(8)
C1 0.0159(11) 0.0215(11) 0.0176(11) 0.0016(9) 0.0029(9) -0.0028(9)
C2 0.0173(11) 0.0233(11) 0.0172(10) 0.0005(9) 0.0039(9) -0.0003(9)
C3 0.0164(11) 0.0228(11) 0.0148(10) -0.0009(9) 0.0028(9) -0.0005(9)
C4 0.0163(11) 0.0219(11) 0.0171(10) 0.0004(9) 0.0035(9) -0.0009(9)
C5 0.0169(11) 0.0218(11) 0.0177(11) 0.0000(9) 0.0039(9) -0.0025(9)
C6 0.0176(11) 0.0196(10) 0.0134(10) -0.0002(8) 0.0028(9) -0.0029(9)
C7 0.0223(12) 0.0210(11) 0.0169(11) 0.0012(9) 0.0017(9) -0.0037(9)
C8 0.0199(12) 0.0222(11) 0.0177(11) 0.0001(9) -0.0002(9) -0.0016(9)
C9 0.0157(11) 0.0206(11) 0.0167(10) 0.0015(9) 0.0039(9) -0.0018(9)
C10 0.0260(13) 0.0250(12) 0.0352(14) -0.0058(11) 0.0005(11) 0.0050(10)
C11 0.0336(14) 0.0208(12) 0.0428(14) -0.0062(11) 0.0003(12) 0.0027(10)
C12 0.0348(14) 0.0203(12) 0.0347(14) -0.0004(11) -0.0016(11) -0.0034(10)
C13 0.0217(11) 0.0214(10) 0.0190(10) 0.0021(9) 0.0019(9) -0.0017(9)
C14 0.0249(12) 0.0242(12) 0.0271(12) 0.0014(10) 0.0038(10) 0.0013(10)
C15 0.0345(14) 0.0260(12) 0.0370(14) 0.0041(11) 0.0005(12) 0.0038(11)
C16 0.0424(15) 0.0276(13) 0.0396(14) 0.0105(11) -0.0009(12) -0.0006(11)
C17 0.0385(14) 0.0324(13) 0.0380(14) 0.0127(12) 0.0044(12) -0.0067(11)
C18 0.0265(13) 0.0303(13) 0.0290(13) 0.0077(10) 0.0068(11) -0.0028(10)
C19 0.0216(11) 0.0235(10) 0.0133(10) -0.0002(9) 0.0041(9) 0.0033(9)
C20 0.0251(12) 0.0286(12) 0.0185(11) 0.0039(10) 0.0082(10) 0.0058(10)
C21 0.0327(13) 0.0336(13) 0.0210(12) 0.0037(10) 0.0115(10) 0.0127(10)
C22 0.0415(14) 0.0276(12) 0.0205(12) -0.0015(10) 0.0073(11) 0.0130(11)
C23 0.0361(13) 0.0257(12) 0.0218(12) -0.0025(10) 0.0021(11) 0.0043(11)
C24 0.0263(12) 0.0249(12) 0.0193(11) -0.0029(9) 0.0022(10) 0.0031(9)
C25 0.0151(10) 0.0227(10) 0.0196(10) -0.0013(9) 0.0016(9) -0.0003(8)
C26 0.0176(12) 0.0256(12) 0.0259(12) 0.0023(10) 0.0042(10) 0.0007(9)
C27 0.0235(12) 0.0263(12) 0.0288(12) 0.0042(10) 0.0009(10) 0.0013(10)
C28 0.0199(12) 0.0295(13) 0.0306(13) -0.0020(10) -0.0018(10) 0.0059(10)
C29 0.0176(12) 0.0342(13) 0.0273(12) -0.0029(10) 0.0046(10) 0.0029(10)
C30 0.0178(12) 0.0273(12) 0.0220(11) 0.0004(10) 0.0044(9) 0.0004(9)
C31 0.0201(11) 0.0185(10) 0.0149(10) -0.0001(8) 0.0064(8) -0.0018(8)
C32 0.0237(12) 0.0220(11) 0.0186(11) -0.0014(9) 0.0057(9) -0.0046(9)
C33 0.0316(13) 0.0207(11) 0.0231(12) -0.0035(10) 0.0087(10) -0.0065(10)
C34 0.0335(13) 0.0199(11) 0.0287(12) 0.0017(10) 0.0111(10) 0.0020(10)
C35 0.0262(13) 0.0240(11) 0.0287(12) 0.0050(10) 0.0073(10) 0.0037(10)
C36 0.0206(11) 0.0216(11) 0.0220(11) 0.0003(9) 0.0058(9) -0.0005(9)
C37 0.0328(12) 0.0210(11) 0.0207(11) -0.0007(9) -0.0045(10) -0.0012(9)
C38 0.0449(15) 0.0279(13) 0.0263(13) -0.0019(10) 0.0030(12) -0.0108(11)
C39 0.0538(16) 0.0280(13) 0.0314(14) -0.0017(11) -0.0027(12) -0.0134(12)
C40 0.0555(16) 0.0248(13) 0.0355(14) -0.0089(11) -0.0126(13) 0.0034(12)
C41 0.0452(16) 0.0339(14) 0.0413(15) -0.0124(12) -0.0108(13) 0.0124(12)
C42 0.0343(14) 0.0299(13) 0.0343(14) -0.0103(11) -0.0096(11) 0.0081(11)
C43 0.0152(10) 0.0212(10) 0.0173(10) 0.0002(8) 0.0010(8) -0.0003(8)
C44 0.0174(11) 0.0262(11) 0.0193(11) 0.0022(9) 0.0028(9) 0.0023(9)
C45 0.0230(12) 0.0285(12) 0.0254(12) -0.0024(10) 0.0022(10) 0.0066(10)
C46 0.0258(13) 0.0243(12) 0.0303(12) -0.0002(10) -0.0009(10) 0.0069(10)
C47 0.0243(13) 0.0251(12) 0.0245(11) 0.0050(10) -0.0026(10) 0.0017(10)
C48 0.0190(12) 0.0242(11) 0.0176(11) 0.0023(9) -0.0006(9) 0.0002(9)
C49 0.0433(17) 0.0249(14) 0.0446(17) -0.0040(13) 0.0030(14) -0.0087(12)
C50 0.0313(16) 0.0295(15) 0.0456(17) -0.0090(13) 0.0069(13) 0.0050(12)
F1 0.0257(12) 0.107(2) 0.0576(15) -0.0195(14) 0.0063(10) 0.0020(12)
F2 0.0570(16) 0.0658(16) 0.099(2) -0.0509(15) 0.0362(15) -0.0093(13)
F3 0.095(2) 0.0659(17) 0.0730(18) 0.0223(14) 0.0518(16) 0.0356(15)
F4 0.121(3) 0.0728(18) 0.0506(15) 0.0251(13) -0.0103(15) -0.0609(18)
F5 0.0492(15) 0.0650(16) 0.0722(17) 0.0139(13) -0.0083(12) -0.0302(12)
F6 0.099(2) 0.0333(13) 0.190(4) -0.0393(18) 0.072(3) -0.0297(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0170(19) . ?
Co1 O1 2.0270(19) . ?
Co1 N1 2.055(2) . ?
Co1 N5 2.089(2) . ?
Co1 N3 2.108(2) . ?
B1 N6 1.551(3) . ?
B1 N4 1.552(3) . ?
B1 N2 1.558(3) . ?
B1 H1 1.0000 . ?
N1 C1 1.349(3) . ?
N1 N2 1.369(3) . ?
N2 C3 1.358(3) . ?
N3 C4 1.346(3) . ?
N3 N4 1.373(3) . ?
N4 C6 1.362(3) . ?
N5 C7 1.349(3) . ?
N5 N6 1.369(3) . ?
N6 C9 1.360(3) . ?
O1 C12 1.252(4) . ?
O2 C10 1.250(3) . ?
C1 C2 1.398(4) . ?
C1 C13 1.473(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C19 1.478(4) . ?
C4 C5 1.396(4) . ?
C4 C25 1.474(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C31 1.476(4) . ?
C7 C8 1.398(4) . ?
C7 C37 1.481(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C43 1.469(4) . ?
C10 C11 1.395(4) . ?
C10 C50 1.541(4) . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C12 C49 1.533(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.394(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 C30 1.401(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.397(4) . ?
C31 C32 1.407(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.393(5) . ?
C37 C38 1.394(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.400(4) . ?
C43 C48 1.402(4) . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 F5 1.302(4) . ?
C49 F4 1.309(4) . ?
C49 F6 1.333(4) . ?
C50 F1 1.300(4) . ?
C50 F2 1.316(4) . ?
C50 F3 1.350(4) . ?

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
O2 Co1 O1 87.83(8) . . ?
O2 Co1 N1 162.55(9) . . ?
O1 Co1 N1 93.71(8) . . ?
O2 Co1 N5 105.45(8) . . ?
O1 Co1 N5 98.58(8) . . ?
N1 Co1 N5 91.53(8) . . ?
O2 Co1 N3 90.32(8) . . ?
O1 Co1 N3 169.07(9) . . ?
N1 Co1 N3 84.88(8) . . ?
N5 Co1 N3 92.30(8) . . ?
N6 B1 N4 108.7(2) . . ?
N6 B1 N2 107.8(2) . . ?
N4 B1 N2 109.9(2) . . ?
N6 B1 H1 110.1 . . ?
N4 B1 H1 110.1 . . ?
N2 B1 H1 110.1 . . ?
C1 N1 N2 106.9(2) . . ?
C1 N1 Co1 137.31(18) . . ?
N2 N1 Co1 115.17(15) . . ?
C3 N2 N1 109.4(2) . . ?
C3 N2 B1 129.3(2) . . ?
N1 N2 B1 120.7(2) . . ?
C4 N3 N4 107.0(2) . . ?
C4 N3 Co1 136.67(18) . . ?
N4 N3 Co1 113.86(16) . . ?
C6 N4 N3 109.7(2) . . ?
C6 N4 B1 131.5(2) . . ?
N3 N4 B1 118.6(2) . . ?
C7 N5 N6 106.6(2) . . ?
C7 N5 Co1 136.67(18) . . ?
N6 N5 Co1 115.67(15) . . ?
C9 N6 N5 110.2(2) . . ?
C9 N6 B1 130.6(2) . . ?
N5 N6 B1 119.1(2) . . ?
C12 O1 Co1 126.9(2) . . ?
C10 O2 Co1 127.8(2) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 C13 122.0(2) . . ?
C2 C1 C13 128.0(2) . . ?
C3 C2 C1 105.8(2) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
N2 C3 C2 108.3(2) . . ?
N2 C3 C19 124.0(2) . . ?
C2 C3 C19 127.6(2) . . ?
N3 C4 C5 109.7(2) . . ?
N3 C4 C25 122.0(2) . . ?
C5 C4 C25 128.2(2) . . ?
C6 C5 C4 106.1(2) . . ?
C6 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
N4 C6 C5 107.5(2) . . ?
N4 C6 C31 125.3(2) . . ?
C5 C6 C31 127.2(2) . . ?
N5 C7 C8 109.9(2) . . ?
N5 C7 C37 123.8(2) . . ?
C8 C7 C37 126.3(2) . . ?
C9 C8 C7 105.8(2) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N6 C9 C8 107.4(2) . . ?
N6 C9 C43 123.5(2) . . ?
C8 C9 C43 129.1(3) . . ?
O2 C10 C11 128.1(3) . . ?
O2 C10 C50 113.6(3) . . ?
C11 C10 C50 118.3(3) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
O1 C12 C11 128.6(3) . . ?
O1 C12 C49 113.5(3) . . ?
C11 C12 C49 117.9(3) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C1 120.6(2) . . ?
C18 C13 C1 120.4(3) . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 119.2(3) . . ?
C24 C19 C3 121.3(2) . . ?
C20 C19 C3 119.5(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 118.4(3) . . ?
C26 C25 C4 121.1(2) . . ?
C30 C25 C4 120.5(2) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 C6 122.8(2) . . ?
C32 C31 C6 119.0(2) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C37 C38 119.2(3) . . ?
C42 C37 C7 121.6(3) . . ?
C38 C37 C7 119.0(3) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.1(3) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C48 119.0(2) . . ?
C44 C43 C9 121.7(2) . . ?
C48 C43 C9 119.3(2) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
F5 C49 F4 106.9(3) . . ?
F5 C49 F6 105.7(3) . . ?
F4 C49 F6 107.8(3) . . ?
F5 C49 C12 111.5(3) . . ?
F4 C49 C12 111.1(3) . . ?
F6 C49 C12 113.6(3) . . ?
F1 C50 F2 109.1(3) . . ?
F1 C50 F3 106.0(3) . . ?
F2 C50 F3 103.6(3) . . ?
F1 C50 C10 112.2(3) . . ?
F2 C50 C10 114.2(3) . . ?
F3 C50 C10 111.2(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.079

# Attachment 'rd0810c2c.cif'

data_rd0810c2c
_database_code_depnum_ccdc_archive 'CCDC 699941'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H45 B Co N6 O2'
_chemical_formula_weight         951.76

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'
Co Co 0.3494 0.9721 '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'
B B 0.0013 0.0007 '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/c

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

_cell_length_a                   29.2103(6)
_cell_length_b                   18.7697(6)
_cell_length_c                   20.6574(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.405(2)
_cell_angle_gamma                90.00
_cell_volume                     9454.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.77

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3960
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_T_max  0.9289
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 100
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            80765
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         28.04
_reflns_number_total             11374
_reflns_number_gt                9153
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+13.5233P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11374
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.234085(9) 0.018443(12) 0.205635(12) 0.01930(6) Uani 1 1 d . . .
B1 B 0.13734(7) 0.10937(10) 0.07835(10) 0.0196(3) Uani 1 1 d . . .
H1 H 0.1070 0.1383 0.0380 0.025 Uiso 1 1 calc R . .
O1 O 0.29047(5) 0.02822(7) 0.31794(7) 0.0244(3) Uani 1 1 d . . .
O2 O 0.28082(5) -0.05075(6) 0.19537(7) 0.0236(2) Uani 1 1 d . . .
N1 N 0.16502(5) -0.02025(7) 0.10224(8) 0.0205(3) Uani 1 1 d . . .
N2 N 0.12668(5) 0.02963(7) 0.05556(8) 0.0201(3) Uani 1 1 d . . .
N3 N 0.24083(5) 0.10749(7) 0.15110(7) 0.0198(3) Uani 1 1 d . . .
N4 N 0.19204(5) 0.13400(7) 0.09037(7) 0.0193(3) Uani 1 1 d . . .
N5 N 0.17444(5) 0.07268(7) 0.21653(8) 0.0211(3) Uani 1 1 d . . .
N6 N 0.14136(5) 0.11774(7) 0.15612(8) 0.0202(3) Uani 1 1 d . . .
C1 C 0.14608(7) -0.08346(9) 0.06677(10) 0.0226(3) Uani 1 1 d . . .
C2 C 0.09568(7) -0.07405(10) -0.00353(10) 0.0263(4) Uani 1 1 d . . .
H2 H 0.0744 -0.1090 -0.0398 0.032 Uiso 1 1 calc R . .
C3 C 0.08385(7) -0.00244(9) -0.00827(9) 0.0228(3) Uani 1 1 d . . .
C4 C 0.28058(7) 0.14856(9) 0.15683(9) 0.0214(3) Uani 1 1 d . . .
C5 C 0.25767(7) 0.20191(9) 0.10046(10) 0.0243(3) Uani 1 1 d . . .
H5 H 0.2762 0.2374 0.0925 0.029 Uiso 1 1 calc R . .
C6 C 0.20161(7) 0.19097(9) 0.05894(9) 0.0215(3) Uani 1 1 d . . .
C7 C 0.16178(7) 0.08230(9) 0.26929(9) 0.0222(3) Uani 1 1 d . . .
C8 C 0.12093(7) 0.13407(10) 0.24343(10) 0.0254(3) Uani 1 1 d . . .
H8 H 0.1051 0.1506 0.2692 0.030 Uiso 1 1 calc R . .
C9 C 0.10888(7) 0.15562(9) 0.17176(10) 0.0218(3) Uani 1 1 d . . .
C10 C 0.32612(7) -0.07744(9) 0.24974(10) 0.0218(3) Uani 1 1 d . . .
C11 C 0.35226(7) -0.06056(9) 0.32815(10) 0.0251(3) Uani 1 1 d . . .
H11 H 0.3836 -0.0861 0.3634 0.030 Uiso 1 1 calc R . .
C12 C 0.33453(7) -0.00771(9) 0.35736(9) 0.0222(3) Uani 1 1 d . . .
C13 C 0.36926(7) 0.00984(9) 0.44218(10) 0.0228(3) Uani 1 1 d . . .
C14 C 0.42648(7) 0.00358(10) 0.48540(10) 0.0283(4) Uani 1 1 d . . .
H14 H 0.4438 -0.0129 0.4617 0.034 Uiso 1 1 calc R . .
C15 C 0.45735(8) 0.02177(10) 0.56327(11) 0.0325(4) Uani 1 1 d . . .
H15 H 0.4954 0.0184 0.5913 0.039 Uiso 1 1 calc R . .
C16 C 0.43205(8) 0.04479(11) 0.59940(11) 0.0344(4) Uani 1 1 d . . .
H16 H 0.4529 0.0564 0.6518 0.041 Uiso 1 1 calc R . .
C17 C 0.37531(9) 0.05055(11) 0.55744(11) 0.0340(4) Uani 1 1 d . . .
H17 H 0.3581 0.0655 0.5819 0.041 Uiso 1 1 calc R . .
C18 C 0.34421(8) 0.03405(10) 0.47906(10) 0.0282(4) Uani 1 1 d . . .
H18 H 0.3063 0.0392 0.4509 0.034 Uiso 1 1 calc R . .
C19 C 0.35181(7) -0.12887(9) 0.22350(10) 0.0238(3) Uani 1 1 d . . .
C20 C 0.31834(8) -0.16466(10) 0.15344(11) 0.0277(4) Uani 1 1 d . . .
H20 H 0.2806 -0.1579 0.1253 0.033 Uiso 1 1 calc R . .
C21 C 0.34076(9) -0.21019(11) 0.12528(12) 0.0356(4) Uani 1 1 d . . .
H21 H 0.3180 -0.2347 0.0791 0.043 Uiso 1 1 calc R . .
C22 C 0.39717(9) -0.21914(11) 0.16604(13) 0.0385(5) Uani 1 1 d . . .
H22 H 0.4124 -0.2484 0.1464 0.046 Uiso 1 1 calc R . .
C23 C 0.43050(9) -0.18463(12) 0.23574(13) 0.0379(5) Uani 1 1 d . . .
H23 H 0.4683 -0.1914 0.2635 0.045 Uiso 1 1 calc R . .
C24 C 0.40826(8) -0.13990(11) 0.26490(11) 0.0303(4) Uani 1 1 d . . .
H24 H 0.4311 -0.1172 0.3122 0.036 Uiso 1 1 calc R . .
C25 C 0.17399(7) -0.15170(9) 0.10123(10) 0.0244(3) Uani 1 1 d . . .
C26 C 0.20364(7) -0.16415(10) 0.18092(11) 0.0285(4) Uani 1 1 d . . .
H26 H 0.2067 -0.1282 0.2141 0.034 Uiso 1 1 calc R . .
C27 C 0.22858(8) -0.22948(11) 0.21147(13) 0.0367(4) Uani 1 1 d . . .
H27 H 0.2492 -0.2365 0.2649 0.044 Uiso 1 1 calc R . .
C28 C 0.22273(9) -0.28433(11) 0.16251(14) 0.0418(5) Uani 1 1 d . . .
H28 H 0.2386 -0.3285 0.1828 0.050 Uiso 1 1 calc R . .
C29 C 0.19332(9) -0.27304(11) 0.08359(14) 0.0406(5) Uani 1 1 d . . .
H29 H 0.1893 -0.3097 0.0506 0.049 Uiso 1 1 calc R . .
C30 C 0.16958(8) -0.20704(10) 0.05306(12) 0.0330(4) Uani 1 1 d . . .
H30 H 0.1505 -0.1997 -0.0002 0.040 Uiso 1 1 calc R . .
C31 C 0.03319(7) 0.03473(10) -0.06755(10) 0.0259(4) Uani 1 1 d . . .
C32 C 0.00911(9) 0.01941(12) -0.14578(12) 0.0416(5) Uani 1 1 d . . .
H32 H 0.0255 -0.0135 -0.1605 0.050 Uiso 1 1 calc R . .
C33 C -0.03916(10) 0.05279(15) -0.20202(13) 0.0558(7) Uani 1 1 d . . .
H33 H -0.0551 0.0416 -0.2540 0.067 Uiso 1 1 calc R . .
C34 C -0.06358(8) 0.10223(13) -0.18128(13) 0.0460(5) Uani 1 1 d . . .
H34 H -0.0952 0.1257 -0.2192 0.055 Uiso 1 1 calc R . .
C35 C -0.04094(8) 0.11683(12) -0.10405(12) 0.0354(4) Uani 1 1 d . . .
H35 H -0.0577 0.1497 -0.0898 0.043 Uiso 1 1 calc R . .
C36 C 0.00664(7) 0.08284(10) -0.04750(11) 0.0290(4) Uani 1 1 d . . .
H36 H 0.0211 0.0922 0.0045 0.035 Uiso 1 1 calc R . .
C37 C 0.33976(7) 0.13556(10) 0.21420(9) 0.0240(3) Uani 1 1 d . . .
C38 C 0.37240(7) 0.18984(11) 0.26470(11) 0.0305(4) Uani 1 1 d . . .
H38 H 0.3565 0.2331 0.2639 0.037 Uiso 1 1 calc R . .
C39 C 0.42853(8) 0.17990(12) 0.31628(11) 0.0356(4) Uani 1 1 d . . .
H39 H 0.4501 0.2164 0.3497 0.043 Uiso 1 1 calc R . .
C40 C 0.45200(7) 0.11597(12) 0.31765(11) 0.0361(5) Uani 1 1 d . . .
H40 H 0.4894 0.1089 0.3529 0.043 Uiso 1 1 calc R . .
C41 C 0.42016(7) 0.06190(11) 0.26675(12) 0.0337(4) Uani 1 1 d . . .
H41 H 0.4363 0.0189 0.2674 0.040 Uiso 1 1 calc R . .
C42 C 0.36398(7) 0.07208(10) 0.21461(10) 0.0275(4) Uani 1 1 d . . .
H42 H 0.3427 0.0361 0.1800 0.033 Uiso 1 1 calc R . .
C43 C 0.15778(7) 0.22899(10) -0.01028(10) 0.0247(3) Uani 1 1 d . . .
C44 C 0.11883(8) 0.19180(11) -0.07645(10) 0.0312(4) Uani 1 1 d . . .
H44 H 0.1196 0.1423 -0.0771 0.037 Uiso 1 1 calc R . .
C45 C 0.07874(9) 0.22891(13) -0.14156(12) 0.0426(5) Uani 1 1 d . . .
H45 H 0.0526 0.2041 -0.1857 0.051 Uiso 1 1 calc R . .
C46 C 0.07754(9) 0.30222(14) -0.14108(13) 0.0450(6) Uani 1 1 d . . .
H46 H 0.0506 0.3267 -0.1849 0.054 Uiso 1 1 calc R . .
C47 C 0.11610(9) 0.33960(12) -0.07591(13) 0.0419(5) Uani 1 1 d . . .
H47 H 0.1152 0.3891 -0.0758 0.050 Uiso 1 1 calc R . .
C48 C 0.15610(8) 0.30307(10) -0.01065(12) 0.0319(4) Uani 1 1 d . . .
H48 H 0.1821 0.3283 0.0333 0.038 Uiso 1 1 calc R . .
C49 C 0.18661(7) 0.04086(10) 0.34168(10) 0.0241(3) Uani 1 1 d . . .
C50 C 0.19704(8) 0.07276(11) 0.40942(10) 0.0316(4) Uani 1 1 d . . .
H50 H 0.1900 0.1211 0.4095 0.038 Uiso 1 1 calc R . .
C51 C 0.21787(9) 0.03311(13) 0.47699(12) 0.0403(5) Uani 1 1 d . . .
H51 H 0.2250 0.0550 0.5220 0.048 Uiso 1 1 calc R . .
C52 C 0.22798(8) -0.03840(13) 0.47711(12) 0.0407(5) Uani 1 1 d . . .
H52 H 0.2420 -0.0649 0.5223 0.049 Uiso 1 1 calc R . .
C53 C 0.21741(8) -0.07115(11) 0.41011(12) 0.0379(5) Uani 1 1 d . . .
H53 H 0.2240 -0.1196 0.4103 0.045 Uiso 1 1 calc R . .
C54 C 0.19695(7) -0.03169(10) 0.34265(11) 0.0288(4) Uani 1 1 d . . .
H54 H 0.1901 -0.0539 0.2979 0.035 Uiso 1 1 calc R . .
C55 C 0.06882(7) 0.20904(9) 0.11862(9) 0.0226(3) Uani 1 1 d . . .
C56 C 0.08105(7) 0.25844(9) 0.08005(10) 0.0263(4) Uani 1 1 d . . .
H56 H 0.1157 0.2585 0.0881 0.032 Uiso 1 1 calc R . .
C57 C 0.04207(8) 0.30772(10) 0.02968(11) 0.0319(4) Uani 1 1 d . . .
H57 H 0.0504 0.3396 0.0031 0.038 Uiso 1 1 calc R . .
C58 C -0.00918(8) 0.30954(11) 0.01885(11) 0.0348(4) Uani 1 1 d . . .
H58 H -0.0352 0.3427 -0.0146 0.042 Uiso 1 1 calc R . .
C59 C -0.02128(8) 0.26164(11) 0.05820(11) 0.0346(4) Uani 1 1 d . . .
H59 H -0.0554 0.2630 0.0516 0.042 Uiso 1 1 calc R . .
C60 C 0.01717(7) 0.21152(10) 0.10748(10) 0.0278(4) Uani 1 1 d . . .
H60 H 0.0085 0.1793 0.1333 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01741(11) 0.01850(12) 0.01878(11) 0.00134(8) 0.00794(9) 0.00192(8)
B1 0.0181(8) 0.0181(9) 0.0199(8) 0.0005(7) 0.0087(7) 0.0007(6)
O1 0.0217(6) 0.0263(6) 0.0212(5) 0.0008(5) 0.0092(5) 0.0050(5)
O2 0.0208(6) 0.0224(6) 0.0223(6) -0.0002(5) 0.0085(5) 0.0033(5)
N1 0.0196(6) 0.0185(7) 0.0217(6) 0.0005(5) 0.0102(6) 0.0013(5)
N2 0.0178(6) 0.0194(7) 0.0198(6) 0.0015(5) 0.0083(5) 0.0008(5)
N3 0.0157(6) 0.0212(7) 0.0185(6) 0.0005(5) 0.0069(5) 0.0017(5)
N4 0.0172(6) 0.0184(7) 0.0188(6) 0.0022(5) 0.0077(5) 0.0015(5)
N5 0.0207(6) 0.0205(7) 0.0195(6) 0.0023(5) 0.0095(5) 0.0024(5)
N6 0.0185(6) 0.0195(7) 0.0197(6) 0.0016(5) 0.0087(5) 0.0020(5)
C1 0.0219(8) 0.0206(8) 0.0258(8) -0.0017(6) 0.0135(7) -0.0023(6)
C2 0.0239(8) 0.0238(9) 0.0266(8) -0.0044(7) 0.0109(7) -0.0039(7)
C3 0.0188(7) 0.0254(9) 0.0215(8) -0.0018(6) 0.0093(7) -0.0032(6)
C4 0.0202(8) 0.0213(8) 0.0212(7) -0.0032(6) 0.0105(6) -0.0023(6)
C5 0.0237(8) 0.0214(8) 0.0270(8) 0.0004(7) 0.0135(7) -0.0030(6)
C6 0.0229(8) 0.0186(8) 0.0232(8) 0.0009(6) 0.0129(7) 0.0005(6)
C7 0.0223(8) 0.0209(8) 0.0233(8) -0.0003(6) 0.0125(7) 0.0001(6)
C8 0.0269(8) 0.0257(9) 0.0264(8) 0.0007(7) 0.0164(7) 0.0042(7)
C9 0.0204(8) 0.0192(8) 0.0252(8) -0.0016(6) 0.0122(7) 0.0002(6)
C10 0.0210(7) 0.0184(8) 0.0262(8) 0.0023(6) 0.0130(7) 0.0008(6)
C11 0.0224(8) 0.0249(9) 0.0234(8) 0.0032(7) 0.0096(7) 0.0055(7)
C12 0.0206(7) 0.0223(8) 0.0210(8) 0.0020(6) 0.0096(6) 0.0000(6)
C13 0.0227(8) 0.0199(8) 0.0219(8) 0.0025(6) 0.0097(7) 0.0016(6)
C14 0.0252(9) 0.0304(10) 0.0253(8) 0.0009(7) 0.0114(7) 0.0013(7)
C15 0.0249(9) 0.0338(11) 0.0251(9) 0.0006(8) 0.0050(7) -0.0012(7)
C16 0.0390(10) 0.0299(10) 0.0217(8) -0.0036(7) 0.0087(8) -0.0017(8)
C17 0.0424(11) 0.0315(10) 0.0283(9) -0.0014(8) 0.0195(9) 0.0045(8)
C18 0.0276(9) 0.0273(9) 0.0262(8) -0.0009(7) 0.0124(7) 0.0030(7)
C19 0.0269(8) 0.0209(8) 0.0270(8) 0.0056(7) 0.0170(7) 0.0049(7)
C20 0.0301(9) 0.0242(9) 0.0314(9) 0.0023(7) 0.0186(8) 0.0022(7)
C21 0.0504(12) 0.0272(10) 0.0395(10) -0.0026(8) 0.0314(10) 0.0012(9)
C22 0.0544(13) 0.0316(11) 0.0497(12) 0.0097(9) 0.0414(11) 0.0144(9)
C23 0.0368(10) 0.0431(12) 0.0457(11) 0.0152(9) 0.0303(10) 0.0149(9)
C24 0.0282(9) 0.0340(10) 0.0318(9) 0.0077(8) 0.0184(8) 0.0062(7)
C25 0.0222(8) 0.0191(8) 0.0330(9) -0.0002(7) 0.0158(7) -0.0023(6)
C26 0.0310(9) 0.0250(9) 0.0345(9) 0.0034(7) 0.0212(8) 0.0007(7)
C27 0.0387(11) 0.0329(11) 0.0435(11) 0.0142(9) 0.0258(10) 0.0068(8)
C28 0.0436(12) 0.0239(10) 0.0650(15) 0.0124(10) 0.0344(11) 0.0077(8)
C29 0.0425(11) 0.0221(10) 0.0596(14) -0.0059(9) 0.0295(11) -0.0003(8)
C30 0.0311(9) 0.0254(10) 0.0382(10) -0.0053(8) 0.0165(8) -0.0024(7)
C31 0.0201(8) 0.0258(9) 0.0252(8) 0.0002(7) 0.0082(7) -0.0027(7)
C32 0.0378(11) 0.0438(13) 0.0288(10) -0.0054(9) 0.0092(9) 0.0073(9)
C33 0.0474(13) 0.0687(17) 0.0240(10) -0.0049(10) 0.0023(10) 0.0129(12)
C34 0.0257(10) 0.0540(14) 0.0358(11) 0.0079(10) 0.0028(9) 0.0094(9)
C35 0.0229(9) 0.0386(11) 0.0420(11) 0.0030(9) 0.0161(8) 0.0017(8)
C36 0.0216(8) 0.0341(10) 0.0288(9) -0.0002(7) 0.0123(7) -0.0027(7)
C37 0.0198(8) 0.0297(9) 0.0212(8) 0.0016(7) 0.0105(7) -0.0022(7)
C38 0.0251(9) 0.0338(10) 0.0291(9) -0.0065(8) 0.0128(8) -0.0042(7)
C39 0.0246(9) 0.0439(12) 0.0279(9) -0.0042(8) 0.0079(8) -0.0081(8)
C40 0.0191(8) 0.0442(12) 0.0317(10) 0.0093(9) 0.0056(7) -0.0026(8)
C41 0.0235(9) 0.0308(10) 0.0401(10) 0.0091(8) 0.0131(8) 0.0038(7)
C42 0.0226(8) 0.0263(9) 0.0294(9) 0.0011(7) 0.0117(7) -0.0040(7)
C43 0.0228(8) 0.0265(9) 0.0264(8) 0.0082(7) 0.0146(7) 0.0037(7)
C44 0.0317(9) 0.0332(10) 0.0253(9) 0.0050(7) 0.0135(8) 0.0038(8)
C45 0.0345(11) 0.0594(15) 0.0256(9) 0.0091(9) 0.0113(9) 0.0097(10)
C46 0.0418(12) 0.0595(15) 0.0372(11) 0.0276(11) 0.0239(10) 0.0248(11)
C47 0.0484(12) 0.0345(11) 0.0534(13) 0.0213(10) 0.0346(11) 0.0162(9)
C48 0.0325(9) 0.0262(10) 0.0389(10) 0.0082(8) 0.0208(8) 0.0016(7)
C49 0.0216(8) 0.0275(9) 0.0243(8) 0.0037(7) 0.0133(7) 0.0016(7)
C50 0.0343(10) 0.0361(11) 0.0277(9) 0.0019(8) 0.0191(8) 0.0061(8)
C51 0.0378(11) 0.0611(15) 0.0269(9) 0.0037(9) 0.0209(9) 0.0026(10)
C52 0.0332(10) 0.0557(14) 0.0316(10) 0.0179(9) 0.0168(9) 0.0000(9)
C53 0.0344(10) 0.0310(10) 0.0441(11) 0.0141(9) 0.0189(9) 0.0028(8)
C54 0.0273(9) 0.0298(10) 0.0292(9) 0.0028(7) 0.0154(8) 0.0007(7)
C55 0.0214(8) 0.0204(8) 0.0220(8) -0.0027(6) 0.0094(7) 0.0017(6)
C56 0.0276(9) 0.0218(9) 0.0292(9) -0.0002(7) 0.0154(7) 0.0015(7)
C57 0.0393(10) 0.0230(9) 0.0293(9) 0.0028(7) 0.0162(8) 0.0057(8)
C58 0.0326(10) 0.0309(10) 0.0275(9) 0.0011(8) 0.0080(8) 0.0123(8)
C59 0.0218(8) 0.0407(12) 0.0339(10) -0.0019(8) 0.0106(8) 0.0068(8)
C60 0.0236(8) 0.0296(10) 0.0276(9) -0.0009(7) 0.0124(7) 0.0005(7)

_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 O2 1.9784(12) . ?
Co1 O1 1.9802(12) . ?
Co1 N3 2.0847(14) . ?
Co1 N1 2.1011(14) . ?
Co1 N5 2.1340(14) . ?
B1 N4 1.547(2) . ?
B1 N2 1.548(2) . ?
B1 N6 1.553(2) . ?
B1 H1 0.9800 . ?
O1 C12 1.273(2) . ?
O2 C10 1.276(2) . ?
N1 C1 1.343(2) . ?
N1 N2 1.3680(18) . ?
N2 C3 1.360(2) . ?
N3 C4 1.344(2) . ?
N3 N4 1.3724(18) . ?
N4 C6 1.358(2) . ?
N5 C7 1.342(2) . ?
N5 N6 1.3707(18) . ?
N6 C9 1.359(2) . ?
C1 C2 1.398(2) . ?
C1 C25 1.474(2) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C31 1.477(2) . ?
C4 C5 1.396(2) . ?
C4 C37 1.482(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9300 . ?
C6 C43 1.476(2) . ?
C7 C8 1.397(2) . ?
C7 C49 1.474(2) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9300 . ?
C9 C55 1.472(2) . ?
C10 C11 1.395(2) . ?
C10 C19 1.496(2) . ?
C11 C12 1.400(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.500(2) . ?
C13 C18 1.391(2) . ?
C13 C14 1.401(2) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.393(2) . ?
C19 C20 1.394(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.394(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.392(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.384(3) . ?
C37 C38 1.393(2) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(2) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.391(3) . ?
C43 C44 1.392(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.393(3) . ?
C49 C50 1.393(2) . ?
C50 C51 1.392(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.391(2) . ?
C55 C60 1.396(2) . ?
C56 C57 1.389(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.387(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.387(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?

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
O2 Co1 O1 90.49(5) . . ?
O2 Co1 N3 101.09(5) . . ?
O1 Co1 N3 107.08(5) . . ?
O2 Co1 N1 89.84(5) . . ?
O1 Co1 N1 159.51(5) . . ?
N3 Co1 N1 92.94(5) . . ?
O2 Co1 N5 167.43(5) . . ?
O1 Co1 N5 91.88(5) . . ?
N3 Co1 N5 90.00(5) . . ?
N1 Co1 N5 83.65(5) . . ?
N4 B1 N2 110.78(13) . . ?
N4 B1 N6 108.70(13) . . ?
N2 B1 N6 107.48(13) . . ?
N4 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
C12 O1 Co1 126.59(11) . . ?
C10 O2 Co1 127.30(11) . . ?
C1 N1 N2 106.77(13) . . ?
C1 N1 Co1 137.42(11) . . ?
N2 N1 Co1 115.80(10) . . ?
C3 N2 N1 109.85(13) . . ?
C3 N2 B1 130.26(14) . . ?
N1 N2 B1 119.85(13) . . ?
C4 N3 N4 106.53(13) . . ?
C4 N3 Co1 138.30(11) . . ?
N4 N3 Co1 115.16(10) . . ?
C6 N4 N3 109.83(13) . . ?
C6 N4 B1 128.70(13) . . ?
N3 N4 B1 119.96(13) . . ?
C7 N5 N6 106.56(13) . . ?
C7 N5 Co1 139.10(11) . . ?
N6 N5 Co1 113.93(10) . . ?
C9 N6 N5 109.93(13) . . ?
C9 N6 B1 129.32(13) . . ?
N5 N6 B1 119.56(13) . . ?
N1 C1 C2 109.70(15) . . ?
N1 C1 C25 123.50(15) . . ?
C2 C1 C25 126.71(16) . . ?
C3 C2 C1 106.05(15) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C3 C2 107.59(15) . . ?
N2 C3 C31 124.17(16) . . ?
C2 C3 C31 128.12(16) . . ?
N3 C4 C5 110.12(14) . . ?
N3 C4 C37 123.16(15) . . ?
C5 C4 C37 126.70(15) . . ?
C6 C5 C4 105.72(15) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N4 C6 C5 107.79(14) . . ?
N4 C6 C43 123.18(14) . . ?
C5 C6 C43 128.94(15) . . ?
N5 C7 C8 110.02(15) . . ?
N5 C7 C49 123.44(15) . . ?
C8 C7 C49 126.48(15) . . ?
C9 C8 C7 105.88(15) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N6 C9 C8 107.61(14) . . ?
N6 C9 C55 123.48(15) . . ?
C8 C9 C55 128.91(15) . . ?
O2 C10 C11 124.93(16) . . ?
O2 C10 C19 114.75(14) . . ?
C11 C10 C19 120.30(15) . . ?
C10 C11 C12 124.44(15) . . ?
C10 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
O1 C12 C11 125.69(15) . . ?
O1 C12 C13 115.22(15) . . ?
C11 C12 C13 119.09(15) . . ?
C18 C13 C14 118.76(16) . . ?
C18 C13 C12 119.34(15) . . ?
C14 C13 C12 121.89(16) . . ?
C15 C14 C13 120.31(17) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.40(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.89(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.06(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.56(17) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 118.84(16) . . ?
C24 C19 C10 122.27(16) . . ?
C20 C19 C10 118.83(15) . . ?
C21 C20 C19 120.65(18) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.89(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.83(18) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.57(19) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.19(19) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 C26 118.09(17) . . ?
C30 C25 C1 119.57(16) . . ?
C26 C25 C1 122.31(16) . . ?
C27 C26 C25 120.93(18) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.68(19) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.87(19) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 118.09(17) . . ?
C32 C31 C3 120.01(17) . . ?
C36 C31 C3 121.82(16) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.65(19) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.82(18) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C37 C38 119.23(16) . . ?
C42 C37 C4 120.94(15) . . ?
C38 C37 C4 119.65(16) . . ?
C39 C38 C37 120.53(19) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.81(18) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.29(17) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.89(19) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.22(17) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 119.25(17) . . ?
C48 C43 C6 119.86(17) . . ?
C44 C43 C6 120.86(16) . . ?
C45 C44 C43 119.78(19) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.34(19) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 119.7(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 118.70(16) . . ?
C54 C49 C7 120.81(16) . . ?
C50 C49 C7 120.37(16) . . ?
C51 C50 C49 120.70(19) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.95(19) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.15(18) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.1(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.38(18) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C56 C55 C60 118.58(16) . . ?
C56 C55 C9 122.13(15) . . ?
C60 C55 C9 119.28(16) . . ?
C57 C56 C55 120.64(17) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 120.26(18) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 119.47(17) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 120.46(18) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 120.56(18) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.058