Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

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data_1

_database_code_CSD	160797

_journal_coden_Cambridge  182        
_journal_volume  ?                 
_journal_year   ?                 
_journal_page_first  ? 

_audit_creation_method            SHELXL-97 
_publ_contact_author_name         'Colin L. Raston'
_publ_contact_author_email        'c.raston@sci.monash.edu.au'
_publ_contact_author_fax          '61 - 3 - 9905 4597'
loop_
_publ_author_name
_publ_author_address
' Michaele J. Hardie'
;
School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
'Nino Malic'
;School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
' Colin L. Raston'
;
School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
'Brett A. Roberts'
;School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
_chemical_name_systematic 
; 
{sodium(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)}[
cobalt(III)bis(dicarbollide)][5,7,12,14-tetramethyldibenzo[b,i]-
1,4,8,11-tetraazacyclodecinenickel(II)]
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C44 H80 B18 Co N6 Na Ni O6' 
_chemical_formula_weight          1124.35 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Na'  'Na'   0.0362   0.0249 
'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' 
'Ni'  'Ni'   0.3393   1.1124 
'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)/c

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

_cell_length_a                    19.5377(2) 
_cell_length_b                    18.2124(2) 
_cell_length_c                    16.3576(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.4870(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      5520.13(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(1) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.353 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2360 
_exptl_absorpt_coefficient_mu     0.702 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       123(1) 
_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
_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             66247 
_diffrn_reflns_av_R_equivalents   0.097 
_diffrn_reflns_av_sigmaI/netI     0.0922 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.10 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              11964 
_reflns_number_gt                 7729 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of 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^)+(0.0381P)^2^+1.2521P] 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     noref
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11964 
_refine_ls_number_parameters      698 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1045 
_refine_ls_R_factor_gt            0.0499 
_refine_ls_wR_factor_ref          0.0982 
_refine_ls_wR_factor_gt           0.0856 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.043 
_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 0.232925(17) 0.575890(19) 0.74774(2) 0.01032(9) Uani 1 1 d . . . 
Ni1 Ni 0.261487(16) 0.319352(18) 0.77555(2) 0.01065(9) Uani 1 1 d . . . 
Na1 Na 0.24536(5) -0.06152(5) 0.73864(6) 0.0183(2) Uani 1 1 d . . . 
O1 O 0.17232(9) 0.04269(10) 0.64536(11) 0.0181(4) Uani 1 1 d . . . 
N1 N 0.11794(10) -0.10461(12) 0.63149(14) 0.0159(5) Uani 1 1 d . . . 
C1 C 0.13988(12) 0.52913(14) 0.67045(16) 0.0138(6) Uani 1 1 d . . . 
H1 H 0.1541 0.4969 0.6213 0.017 Uiso 1 1 calc R . . 
B1 B 0.17914(14) 0.57324(16) 0.83968(19) 0.0134(7) Uani 1 1 d . . . 
H1A H 0.2173 0.5727 0.9056 0.016 Uiso 1 1 calc R . . 
O2 O 0.28037(9) 0.07009(10) 0.79802(11) 0.0200(4) Uani 1 1 d . . . 
N2 N 0.38666(11) -0.03949(12) 0.88009(14) 0.0198(5) Uani 1 1 d . . . 
C2 C 0.16191(12) 0.50157(14) 0.76915(16) 0.0131(6) Uani 1 1 d . . . 
H2 H 0.1918 0.4500 0.7897 0.016 Uiso 1 1 calc R . . 
B2 B 0.16287(15) 0.65431(17) 0.77381(19) 0.0160(7) Uani 1 1 d . . . 
H2A H 0.1890 0.7074 0.7961 0.019 Uiso 1 1 calc R . . 
O3 O 0.27109(9) -0.14182(10) 0.85873(11) 0.0233(5) Uani 1 1 d . . . 
N3 N 0.22077(10) 0.33060(11) 0.86374(13) 0.0111(5) Uani 1 1 d . . . 
C3 C 0.32770(12) 0.53278(14) 0.82534(16) 0.0138(6) Uani 1 1 d . . . 
H3 H 0.3149 0.4995 0.8747 0.017 Uiso 1 1 calc R . . 
B3 B 0.13987(15) 0.62276(16) 0.66301(19) 0.0145(7) Uani 1 1 d . . . 
H3A H 0.1518 0.6549 0.6122 0.017 Uiso 1 1 calc R . . 
O4 O 0.14285(9) -0.07370(10) 0.81126(12) 0.0224(4) Uani 1 1 d . . . 
N4 N 0.34935(10) 0.32236(11) 0.86308(13) 0.0113(5) Uani 1 1 d . . . 
C4 C 0.30707(12) 0.50518(14) 0.72685(16) 0.0137(6) Uani 1 1 d . . . 
H4 H 0.2794 0.4525 0.7064 0.016 Uiso 1 1 calc R . . 
B4 B 0.07018(15) 0.64957(18) 0.70592(19) 0.0169(7) Uani 1 1 d . . . 
H4A H 0.0387 0.6999 0.6837 0.020 Uiso 1 1 calc R . . 
O5 O 0.25350(9) -0.14974(10) 0.62084(11) 0.0185(4) Uani 1 1 d . . . 
N5 N 0.30201(10) 0.30866(11) 0.68689(13) 0.0114(5) Uani 1 1 d . . . 
C5 C 0.09805(13) -0.05136(15) 0.56067(17) 0.0205(7) Uani 1 1 d . . . 
H5A H 0.0496 -0.0621 0.5232 0.025 Uiso 1 1 calc R . . 
H5B H 0.1307 -0.0566 0.5270 0.025 Uiso 1 1 calc R . . 
B5 B 0.09464(15) 0.61903(17) 0.8152(2) 0.0169(7) Uani 1 1 d . . . 
H5 H 0.0793 0.6494 0.8649 0.020 Uiso 1 1 calc R . . 
O6 O 0.38414(9) -0.09234(10) 0.71400(12) 0.0222(5) Uani 1 1 d . . . 
N6 N 0.17305(10) 0.31603(11) 0.68854(13) 0.0111(5) Uani 1 1 d . . . 
C6 C 0.10067(13) 0.02649(15) 0.59164(18) 0.0217(7) Uani 1 1 d . . . 
H6A H 0.0869 0.0597 0.5428 0.026 Uiso 1 1 calc R . . 
H6B H 0.0671 0.0329 0.6239 0.026 Uiso 1 1 calc R . . 
B6 B 0.09655(15) 0.52149(18) 0.8141(2) 0.0184(7) Uani 1 1 d . . . 
H6 H 0.0834 0.4877 0.8628 0.022 Uiso 1 1 calc R . . 
C7 C 0.17482(15) 0.11054(16) 0.68920(18) 0.0270(7) Uani 1 1 d . . . 
H7A H 0.1465 0.1070 0.7282 0.032 Uiso 1 1 calc R . . 
H7B H 0.1545 0.1492 0.6479 0.032 Uiso 1 1 calc R . . 
B7 B 0.07263(15) 0.49177(18) 0.7057(2) 0.0182(7) Uani 1 1 d . . . 
H7 H 0.0445 0.4395 0.6839 0.022 Uiso 1 1 calc R . . 
C8 C 0.25114(15) 0.12817(15) 0.73859(18) 0.0271(7) Uani 1 1 d . . . 
H8A H 0.2791 0.1337 0.6994 0.033 Uiso 1 1 calc R . . 
H8B H 0.2534 0.1740 0.7695 0.033 Uiso 1 1 calc R . . 
B8 B 0.05812(15) 0.57050(17) 0.6395(2) 0.0178(7) Uani 1 1 d . . . 
H8 H 0.0196 0.5688 0.5737 0.021 Uiso 1 1 calc R . . 
C9 C 0.34822(14) 0.09072(16) 0.85697(17) 0.0250(7) Uani 1 1 d . . . 
H9A H 0.3430 0.1351 0.8872 0.030 Uiso 1 1 calc R . . 
H9B H 0.3822 0.1005 0.8260 0.030 Uiso 1 1 calc R . . 
B9 B 0.02947(15) 0.56948(17) 0.7327(2) 0.0178(7) Uani 1 1 d . . . 
H9 H -0.0278 0.5684 0.7287 0.021 Uiso 1 1 calc R . . 
C10 C 0.37603(14) 0.02926(16) 0.92059(18) 0.0254(7) Uani 1 1 d . . . 
H10A H 0.4216 0.0441 0.9619 0.031 Uiso 1 1 calc R . . 
H10B H 0.3421 0.0209 0.9519 0.031 Uiso 1 1 calc R . . 
B10 B 0.32352(14) 0.62659(16) 0.8321(2) 0.0141(7) Uani 1 1 d . . . 
H10 H 0.3100 0.6579 0.8824 0.017 Uiso 1 1 calc R . . 
C11 C 0.39231(14) -0.10329(16) 0.93666(18) 0.0252(7) Uani 1 1 d . . . 
H11A H 0.3791 -0.0887 0.9867 0.030 Uiso 1 1 calc R . . 
H11B H 0.4420 -0.1201 0.9566 0.030 Uiso 1 1 calc R . . 
B11 B 0.29972(15) 0.65851(17) 0.72188(19) 0.0140(7) Uani 1 1 d . . . 
H11 H 0.2717 0.7107 0.6997 0.017 Uiso 1 1 calc R . . 
C12 C 0.34401(13) -0.16582(16) 0.89126(19) 0.0254(7) Uani 1 1 d . . . 
H12A H 0.3596 -0.1835 0.8441 0.030 Uiso 1 1 calc R . . 
H12B H 0.3477 -0.2060 0.9313 0.030 Uiso 1 1 calc R . . 
B12 B 0.28703(15) 0.57668(17) 0.65591(19) 0.0141(7) Uani 1 1 d . . . 
H12 H 0.2491 0.5750 0.5899 0.017 Uiso 1 1 calc R . . 
C13 C 0.23016(14) -0.15056(16) 0.91649(17) 0.0213(7) Uani 1 1 d . . . 
H13A H 0.2618 -0.1501 0.9757 0.026 Uiso 1 1 calc R . . 
H13B H 0.2043 -0.1969 0.9058 0.026 Uiso 1 1 calc R . . 
B13 B 0.37155(15) 0.52839(17) 0.6822(2) 0.0180(7) Uani 1 1 d . . . 
H13 H 0.3862 0.4956 0.6338 0.022 Uiso 1 1 calc R . . 
C14 C 0.17771(15) -0.08732(16) 0.90093(18) 0.0275(7) Uani 1 1 d . . . 
H14A H 0.1414 -0.0979 0.9283 0.033 Uiso 1 1 calc R . . 
H14B H 0.2033 -0.0434 0.9275 0.033 Uiso 1 1 calc R . . 
B14 B 0.39604(15) 0.49901(17) 0.7902(2) 0.0172(7) Uani 1 1 d . . . 
H14 H 0.4261 0.4478 0.8121 0.021 Uiso 1 1 calc R . . 
C15 C 0.09482(13) -0.13050(15) 0.76881(17) 0.0206(7) Uani 1 1 d . . . 
H15A H 0.0569 -0.1366 0.7948 0.025 Uiso 1 1 calc R . . 
H15B H 0.1206 -0.1766 0.7734 0.025 Uiso 1 1 calc R . . 
B15 B 0.40786(15) 0.57749(17) 0.8567(2) 0.0173(7) Uani 1 1 d . . . 
H15 H 0.4464 0.5768 0.9224 0.021 Uiso 1 1 calc R . . 
C16 C 0.06289(13) -0.10842(16) 0.67539(17) 0.0216(7) Uani 1 1 d . . . 
H16A H 0.0262 -0.1437 0.6460 0.026 Uiso 1 1 calc R . . 
H16B H 0.0399 -0.0608 0.6721 0.026 Uiso 1 1 calc R . . 
B16 B 0.39216(15) 0.65624(17) 0.78963(19) 0.0165(7) Uani 1 1 d . . . 
H16 H 0.4217 0.7077 0.8118 0.020 Uiso 1 1 calc R . . 
C17 C 0.13024(13) -0.17801(15) 0.60220(18) 0.0213(6) Uani 1 1 d . . . 
H17A H 0.0859 -0.1949 0.5601 0.026 Uiso 1 1 calc R . . 
H17B H 0.1415 -0.2114 0.6509 0.026 Uiso 1 1 calc R . . 
B17 B 0.36953(15) 0.62628(17) 0.6802(2) 0.0156(7) Uani 1 1 d . . . 
H17 H 0.3838 0.6576 0.6304 0.019 Uiso 1 1 calc R . . 
C18 C 0.19012(13) -0.18156(16) 0.56274(17) 0.0209(6) Uani 1 1 d . . . 
H18A H 0.1994 -0.2323 0.5514 0.025 Uiso 1 1 calc R . . 
H18B H 0.1762 -0.1551 0.5085 0.025 Uiso 1 1 calc R . . 
B18 B 0.43614(16) 0.57878(18) 0.7638(2) 0.0182(7) Uani 1 1 d . . . 
H18 H 0.4935 0.5804 0.7683 0.022 Uiso 1 1 calc R . . 
C19 C 0.31224(13) -0.15173(16) 0.58649(17) 0.0236(7) Uani 1 1 d . . . 
H19A H 0.3111 -0.1086 0.5513 0.028 Uiso 1 1 calc R . . 
H19B H 0.3084 -0.1949 0.5506 0.028 Uiso 1 1 calc R . . 
C20 C 0.38105(14) -0.15382(16) 0.65946(18) 0.0243(7) Uani 1 1 d . . . 
H20A H 0.3837 -0.1989 0.6919 0.029 Uiso 1 1 calc R . . 
H20B H 0.4217 -0.1527 0.6375 0.029 Uiso 1 1 calc R . . 
C21 C 0.44953(14) -0.09353(17) 0.78489(18) 0.0282(7) Uani 1 1 d . . . 
H21A H 0.4905 -0.0866 0.7643 0.034 Uiso 1 1 calc R . . 
H21B H 0.4548 -0.1406 0.8140 0.034 Uiso 1 1 calc R . . 
C22 C 0.44710(14) -0.03359(18) 0.84568(18) 0.0292(8) Uani 1 1 d . . . 
H22A H 0.4919 -0.0338 0.8934 0.035 Uiso 1 1 calc R . . 
H22B H 0.4439 0.0131 0.8162 0.035 Uiso 1 1 calc R . . 
C23 C 0.27071(12) 0.36549(14) 0.93635(16) 0.0122(6) Uani 1 1 d . . . 
C24 C 0.25531(13) 0.40826(14) 0.99841(17) 0.0172(6) Uani 1 1 d . . . 
H24 H 0.2081 0.4115 0.9996 0.021 Uiso 1 1 calc R . . 
C25 C 0.31004(14) 0.44637(15) 1.05882(17) 0.0209(7) Uani 1 1 d . . . 
H25 H 0.2995 0.4743 1.1009 0.025 Uiso 1 1 calc R . . 
C26 C 0.37985(14) 0.44292(15) 1.05658(17) 0.0202(7) Uani 1 1 d . . . 
H26 H 0.4162 0.4688 1.0969 0.024 Uiso 1 1 calc R . . 
C27 C 0.39616(13) 0.40105(14) 0.99441(16) 0.0164(6) Uani 1 1 d . . . 
H27 H 0.4432 0.3998 0.9926 0.020 Uiso 1 1 calc R . . 
C28 C 0.34272(12) 0.36105(14) 0.93495(16) 0.0121(6) Uani 1 1 d . . . 
C29 C 0.40983(13) 0.28975(14) 0.85918(17) 0.0145(6) Uani 1 1 d . . . 
C30 C 0.47306(13) 0.27491(16) 0.93905(17) 0.0225(7) Uani 1 1 d . . . 
H30A H 0.5061 0.3155 0.9493 0.034 Uiso 1 1 calc R . . 
H30B H 0.4972 0.2309 0.9310 0.034 Uiso 1 1 calc R . . 
H30C H 0.4560 0.2689 0.9876 0.034 Uiso 1 1 calc R . . 
C31 C 0.41538(13) 0.26538(14) 0.78093(17) 0.0154(6) Uani 1 1 d . . . 
H31 H 0.4559 0.2373 0.7838 0.018 Uiso 1 1 calc R . . 
C32 C 0.36730(13) 0.27813(14) 0.69885(17) 0.0144(6) Uani 1 1 d . . . 
C33 C 0.39111(14) 0.25354(16) 0.62404(17) 0.0226(7) Uani 1 1 d . . . 
H33A H 0.3501 0.2361 0.5784 0.034 Uiso 1 1 calc R . . 
H33B H 0.4259 0.2148 0.6425 0.034 Uiso 1 1 calc R . . 
H33C H 0.4125 0.2942 0.6037 0.034 Uiso 1 1 calc R . . 
C34 C 0.25270(12) 0.33125(14) 0.60703(16) 0.0123(6) Uani 1 1 d . . . 
C35 C 0.26815(13) 0.35520(15) 0.53424(16) 0.0169(6) Uani 1 1 d . . . 
H35 H 0.3153 0.3530 0.5329 0.020 Uiso 1 1 calc R . . 
C36 C 0.21423(14) 0.38239(15) 0.46348(17) 0.0210(7) Uani 1 1 d . . . 
H36 H 0.2249 0.3960 0.4141 0.025 Uiso 1 1 calc R . . 
C37 C 0.14475(13) 0.38934(15) 0.46629(17) 0.0194(6) Uani 1 1 d . . . 
H37 H 0.1089 0.4088 0.4193 0.023 Uiso 1 1 calc R . . 
C38 C 0.12801(13) 0.36745(14) 0.53912(16) 0.0146(6) Uani 1 1 d . . . 
H38 H 0.0814 0.3734 0.5414 0.017 Uiso 1 1 calc R . . 
C39 C 0.18075(12) 0.33674(14) 0.60832(16) 0.0124(6) Uani 1 1 d . . . 
C40 C 0.11199(13) 0.29106(14) 0.69969(17) 0.0133(6) Uani 1 1 d . . . 
C41 C 0.04713(13) 0.26901(15) 0.62455(17) 0.0196(6) Uani 1 1 d . . . 
H41A H 0.0155 0.3104 0.6064 0.029 Uiso 1 1 calc R . . 
H41B H 0.0219 0.2299 0.6419 0.029 Uiso 1 1 calc R . . 
H41C H 0.0629 0.2528 0.5776 0.029 Uiso 1 1 calc R . . 
C42 C 0.10651(13) 0.28200(14) 0.78178(17) 0.0150(6) Uani 1 1 d . . . 
H42 H 0.0659 0.2573 0.7854 0.018 Uiso 1 1 calc R . . 
C43 C 0.15549(13) 0.30597(13) 0.85918(16) 0.0126(6) Uani 1 1 d . . . 
C44 C 0.13104(13) 0.30082(15) 0.93796(16) 0.0176(6) Uani 1 1 d . . . 
H44A H 0.1718 0.2903 0.9877 0.026 Uiso 1 1 calc R . . 
H44B H 0.0960 0.2623 0.9300 0.026 Uiso 1 1 calc R . . 
H44C H 0.1098 0.3466 0.9462 0.026 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 0.01061(18) 0.00954(19) 0.01021(19) 0.00024(15) 0.00247(14) 0.00119(14) 
Ni1 0.01073(17) 0.01133(18) 0.00992(18) 0.00029(15) 0.00332(13) -0.00010(14) 
Na1 0.0219(6) 0.0171(6) 0.0163(6) 0.0021(5) 0.0065(5) -0.0010(4) 
O1 0.0198(10) 0.0125(11) 0.0219(11) 0.0004(9) 0.0065(8) 0.0015(8) 
N1 0.0148(12) 0.0167(13) 0.0173(13) 0.0054(10) 0.0068(9) 0.0011(9) 
C1 0.0138(13) 0.0142(15) 0.0120(14) -0.0002(12) 0.0020(11) -0.0019(11) 
B1 0.0120(15) 0.0157(17) 0.0116(16) -0.0018(14) 0.0026(12) 0.0014(13) 
O2 0.0288(11) 0.0149(11) 0.0152(11) 0.0011(8) 0.0054(8) -0.0040(8) 
N2 0.0197(12) 0.0225(14) 0.0174(13) 0.0015(11) 0.0061(10) -0.0022(10) 
C2 0.0124(13) 0.0130(15) 0.0137(15) 0.0026(12) 0.0038(11) 0.0000(11) 
B2 0.0167(16) 0.0124(17) 0.0189(18) -0.0017(14) 0.0057(13) 0.0032(13) 
O3 0.0226(11) 0.0309(13) 0.0182(11) 0.0058(9) 0.0088(9) -0.0006(9) 
N3 0.0110(11) 0.0111(12) 0.0111(12) 0.0013(9) 0.0035(9) 0.0006(9) 
C3 0.0132(13) 0.0152(15) 0.0130(15) 0.0039(12) 0.0042(11) 0.0026(11) 
B3 0.0135(16) 0.0138(17) 0.0146(17) 0.0063(14) 0.0020(13) 0.0019(13) 
O4 0.0271(11) 0.0194(11) 0.0216(11) -0.0001(9) 0.0090(9) 0.0003(9) 
N4 0.0104(11) 0.0128(12) 0.0113(12) 0.0015(10) 0.0042(9) -0.0019(9) 
C4 0.0136(14) 0.0125(15) 0.0151(15) -0.0018(12) 0.0048(11) 0.0023(11) 
B4 0.0152(16) 0.0168(18) 0.0180(18) 0.0035(14) 0.0043(13) 0.0040(13) 
O5 0.0187(10) 0.0223(11) 0.0152(10) -0.0060(9) 0.0065(8) 0.0011(8) 
N5 0.0114(11) 0.0114(12) 0.0114(12) -0.0022(9) 0.0035(9) -0.0019(9) 
C5 0.0159(15) 0.0240(17) 0.0184(16) 0.0061(13) 0.0009(12) -0.0011(12) 
B5 0.0163(16) 0.0202(19) 0.0140(17) -0.0002(14) 0.0043(13) 0.0064(13) 
O6 0.0239(11) 0.0245(12) 0.0199(11) -0.0008(9) 0.0094(9) -0.0014(8) 
N6 0.0109(11) 0.0117(12) 0.0107(12) -0.0016(10) 0.0032(9) 0.0013(9) 
C6 0.0203(15) 0.0213(17) 0.0227(17) 0.0097(13) 0.0058(12) 0.0051(12) 
B6 0.0147(16) 0.0221(19) 0.0195(18) 0.0040(15) 0.0069(13) -0.0007(13) 
C7 0.0401(18) 0.0158(17) 0.0245(18) -0.0010(14) 0.0093(14) 0.0081(13) 
B7 0.0119(16) 0.0208(19) 0.0216(19) 0.0020(15) 0.0051(13) -0.0036(13) 
C8 0.051(2) 0.0098(15) 0.0211(17) 0.0005(13) 0.0129(15) -0.0015(13) 
B8 0.0130(16) 0.0211(19) 0.0175(18) 0.0035(15) 0.0024(13) 0.0021(13) 
C9 0.0292(17) 0.0246(18) 0.0199(17) -0.0050(14) 0.0058(13) -0.0118(13) 
B9 0.0111(16) 0.0216(19) 0.0186(18) 0.0017(15) 0.0018(13) 0.0005(13) 
C10 0.0258(16) 0.0300(19) 0.0177(17) -0.0031(14) 0.0031(13) -0.0094(13) 
B10 0.0115(15) 0.0125(17) 0.0167(18) -0.0014(13) 0.0023(13) 0.0010(12) 
C11 0.0231(16) 0.0295(18) 0.0199(17) 0.0064(14) 0.0024(13) 0.0038(13) 
B11 0.0141(16) 0.0110(17) 0.0175(17) 0.0017(13) 0.0060(13) -0.0025(12) 
C12 0.0261(17) 0.0220(18) 0.0288(18) 0.0072(14) 0.0097(13) 0.0046(13) 
B12 0.0161(16) 0.0167(17) 0.0103(16) 0.0011(14) 0.0055(13) 0.0009(13) 
C13 0.0289(16) 0.0245(17) 0.0126(15) 0.0011(13) 0.0096(12) -0.0038(13) 
B13 0.0174(17) 0.0183(18) 0.0211(19) -0.0012(15) 0.0101(14) 0.0000(14) 
C14 0.0393(18) 0.0267(19) 0.0188(17) -0.0068(14) 0.0125(14) -0.0022(14) 
B14 0.0136(16) 0.0160(18) 0.0231(19) 0.0027(14) 0.0073(14) 0.0039(13) 
C15 0.0185(15) 0.0210(17) 0.0257(17) 0.0028(13) 0.0120(13) -0.0005(12) 
B15 0.0077(15) 0.0198(18) 0.0219(18) 0.0001(15) 0.0010(13) 0.0005(13) 
C16 0.0147(14) 0.0220(17) 0.0270(18) 0.0046(14) 0.0052(12) -0.0016(12) 
B16 0.0182(17) 0.0154(18) 0.0153(17) -0.0005(14) 0.0046(13) -0.0026(13) 
C17 0.0208(15) 0.0181(16) 0.0234(17) -0.0004(13) 0.0048(12) -0.0048(12) 
B17 0.0161(16) 0.0159(18) 0.0165(18) 0.0026(14) 0.0075(13) 0.0005(13) 
C18 0.0255(16) 0.0179(16) 0.0164(15) -0.0028(13) 0.0026(12) -0.0006(12) 
B18 0.0166(16) 0.0172(18) 0.0204(18) 0.0007(15) 0.0052(13) -0.0002(13) 
C19 0.0276(16) 0.0250(17) 0.0234(17) -0.0058(14) 0.0155(13) 0.0017(13) 
C20 0.0231(16) 0.0235(17) 0.0311(18) -0.0005(14) 0.0150(14) 0.0024(13) 
C21 0.0161(16) 0.039(2) 0.0310(19) 0.0024(15) 0.0092(13) -0.0005(13) 
C22 0.0196(16) 0.043(2) 0.0242(18) 0.0006(16) 0.0059(13) -0.0075(14) 
C23 0.0135(14) 0.0104(15) 0.0119(14) 0.0054(11) 0.0030(11) 0.0007(10) 
C24 0.0182(14) 0.0162(16) 0.0198(16) 0.0013(12) 0.0098(12) 0.0017(11) 
C25 0.0289(17) 0.0213(17) 0.0126(16) -0.0027(12) 0.0066(13) 0.0021(12) 
C26 0.0270(16) 0.0193(17) 0.0100(15) -0.0008(12) -0.0003(12) -0.0038(12) 
C27 0.0139(14) 0.0193(16) 0.0146(15) 0.0049(12) 0.0024(11) -0.0014(11) 
C28 0.0178(15) 0.0105(15) 0.0072(14) 0.0043(11) 0.0030(11) -0.0004(11) 
C29 0.0137(14) 0.0114(15) 0.0186(16) 0.0073(12) 0.0054(11) -0.0013(11) 
C30 0.0155(15) 0.0334(19) 0.0189(16) 0.0084(14) 0.0059(12) 0.0082(12) 
C31 0.0102(14) 0.0161(16) 0.0209(16) 0.0032(12) 0.0066(11) 0.0021(11) 
C32 0.0154(15) 0.0106(15) 0.0204(16) -0.0021(12) 0.0101(12) -0.0032(11) 
C33 0.0198(15) 0.0255(18) 0.0222(17) -0.0054(14) 0.0060(12) 0.0028(12) 
C34 0.0172(14) 0.0088(15) 0.0094(14) -0.0038(11) 0.0022(11) -0.0033(11) 
C35 0.0149(14) 0.0210(16) 0.0159(15) -0.0011(13) 0.0066(12) -0.0043(11) 
C36 0.0276(17) 0.0254(18) 0.0112(15) 0.0006(13) 0.0075(12) -0.0036(13) 
C37 0.0234(16) 0.0197(17) 0.0101(15) 0.0016(12) -0.0016(12) -0.0003(12) 
C38 0.0126(14) 0.0148(15) 0.0142(15) -0.0026(12) 0.0013(11) -0.0013(11) 
C39 0.0164(14) 0.0096(15) 0.0102(14) -0.0048(11) 0.0029(11) -0.0025(11) 
C40 0.0172(15) 0.0067(14) 0.0155(15) -0.0029(11) 0.0046(11) 0.0027(11) 
C41 0.0158(14) 0.0210(17) 0.0231(17) -0.0031(13) 0.0077(12) -0.0043(12) 
C42 0.0140(14) 0.0146(15) 0.0188(16) -0.0006(12) 0.0085(12) -0.0015(11) 
C43 0.0147(14) 0.0069(14) 0.0172(15) 0.0045(11) 0.0064(11) 0.0052(10) 
C44 0.0185(14) 0.0203(16) 0.0155(15) 0.0015(12) 0.0076(12) 0.0004(11) 

_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 C3 2.041(2) . ? 
Co1 C1 2.042(2) . ? 
Co1 C2 2.046(2) . ? 
Co1 C4 2.046(2) . ? 
Co1 B10 2.083(3) . ? 
Co1 B3 2.087(3) . ? 
Co1 B1 2.090(3) . ? 
Co1 B12 2.093(3) . ? 
Co1 B2 2.113(3) . ? 
Co1 B11 2.121(3) . ? 
Ni1 N4 1.8550(19) . ? 
Ni1 N6 1.8588(19) . ? 
Ni1 N3 1.8663(19) . ? 
Ni1 N5 1.870(2) . ? 
Na1 O3 2.371(2) . ? 
Na1 O5 2.5523(19) . ? 
Na1 O1 2.566(2) . ? 
Na1 O2 2.595(2) . ? 
Na1 O4 2.6421(19) . ? 
Na1 N1 2.668(2) . ? 
Na1 O6 2.9194(19) . ? 
Na1 N2 3.014(2) . ? 
O1 C7 1.422(3) . ? 
O1 C6 1.428(3) . ? 
N1 C17 1.465(3) . ? 
N1 C5 1.466(3) . ? 
N1 C16 1.472(3) . ? 
C1 C2 1.613(3) . ? 
C1 B8 1.692(4) . ? 
C1 B3 1.710(4) . ? 
C1 B7 1.733(4) . ? 
C1 H1 1.1000 . ? 
B1 C2 1.703(4) . ? 
B1 B5 1.778(4) . ? 
B1 B2 1.796(4) . ? 
B1 B6 1.800(4) . ? 
B1 H1A 1.1000 . ? 
O2 C9 1.420(3) . ? 
O2 C8 1.428(3) . ? 
N2 C10 1.462(3) . ? 
N2 C22 1.464(3) . ? 
N2 C11 1.468(3) . ? 
C2 B6 1.702(4) . ? 
C2 B7 1.733(4) . ? 
C2 H2 1.1000 . ? 
B2 B5 1.795(4) . ? 
B2 B4 1.801(4) . ? 
B2 B3 1.817(4) . ? 
B2 H2A 1.1000 . ? 
O3 C12 1.422(3) . ? 
O3 C13 1.427(3) . ? 
N3 C43 1.332(3) . ? 
N3 C23 1.425(3) . ? 
C3 C4 1.612(3) . ? 
C3 B15 1.694(4) . ? 
C3 B10 1.716(4) . ? 
C3 B14 1.726(4) . ? 
C3 H3 1.1000 . ? 
B3 B4 1.786(4) . ? 
B3 B8 1.793(4) . ? 
B3 H3A 1.1000 . ? 
O4 C15 1.421(3) . ? 
O4 C14 1.430(3) . ? 
N4 C29 1.342(3) . ? 
N4 C28 1.411(3) . ? 
C4 B13 1.698(4) . ? 
C4 B12 1.705(4) . ? 
C4 B14 1.722(4) . ? 
C4 H4 1.1000 . ? 
B4 B8 1.774(4) . ? 
B4 B9 1.782(4) . ? 
B4 B5 1.787(4) . ? 
B4 H4A 1.1000 . ? 
O5 C18 1.424(3) . ? 
O5 C19 1.429(3) . ? 
N5 C32 1.348(3) . ? 
N5 C34 1.416(3) . ? 
C5 C6 1.501(4) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
B5 B6 1.777(5) . ? 
B5 B9 1.779(4) . ? 
B5 H5 1.1000 . ? 
O6 C20 1.421(3) . ? 
O6 C21 1.428(3) . ? 
N6 C40 1.342(3) . ? 
N6 C39 1.418(3) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
B6 B7 1.768(4) . ? 
B6 B9 1.773(4) . ? 
B6 H6 1.1000 . ? 
C7 C8 1.488(4) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
B7 B8 1.765(4) . ? 
B7 B9 1.774(4) . ? 
B7 H7 1.1000 . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
B8 B9 1.784(4) . ? 
B8 H8 1.1000 . ? 
C9 C10 1.508(4) . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
B9 H9 1.1000 . ? 
C10 H10A 0.9700 . ? 
C10 H10B 0.9700 . ? 
B10 B16 1.778(4) . ? 
B10 B15 1.805(4) . ? 
B10 B11 1.809(4) . ? 
B10 H10 1.1000 . ? 
C11 C12 1.515(4) . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
B11 B16 1.795(4) . ? 
B11 B17 1.805(4) . ? 
B11 B12 1.810(4) . ? 
B11 H11 1.1000 . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
B12 B17 1.779(4) . ? 
B12 B13 1.798(4) . ? 
B12 H12 1.1000 . ? 
C13 C14 1.509(4) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
B13 B14 1.761(4) . ? 
B13 B18 1.774(4) . ? 
B13 B17 1.783(4) . ? 
B13 H13 1.1000 . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
B14 B15 1.766(4) . ? 
B14 B18 1.768(4) . ? 
B14 H14 1.1000 . ? 
C15 C16 1.510(4) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
B15 B16 1.772(4) . ? 
B15 B18 1.774(4) . ? 
B15 H15 1.1000 . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
B16 B18 1.771(4) . ? 
B16 B17 1.788(4) . ? 
B16 H16 1.1000 . ? 
C17 C18 1.506(3) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
B17 B18 1.784(4) . ? 
B17 H17 1.1000 . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
B18 H18 1.1000 . ? 
C19 C20 1.488(4) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C21 C22 1.487(4) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.386(3) . ? 
C23 C28 1.417(3) . ? 
C24 C25 1.390(4) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.377(4) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.387(4) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.387(3) . ? 
C27 H27 0.9300 . ? 
C29 C31 1.391(4) . ? 
C29 C30 1.511(3) . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
C31 C32 1.393(3) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.508(3) . ? 
C33 H33A 0.9600 . ? 
C33 H33B 0.9600 . ? 
C33 H33C 0.9600 . ? 
C34 C35 1.388(3) . ? 
C34 C39 1.416(3) . ? 
C35 C36 1.386(4) . ? 
C35 H35 0.9300 . ? 
C36 C37 1.378(3) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.390(3) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.384(3) . ? 
C38 H38 0.9300 . ? 
C40 C42 1.390(3) . ? 
C40 C41 1.513(3) . ? 
C41 H41A 0.9600 . ? 
C41 H41B 0.9600 . ? 
C41 H41C 0.9600 . ? 
C42 C43 1.393(3) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.513(3) . ? 
C44 H44A 0.9600 . ? 
C44 H44B 0.9600 . ? 
C44 H44C 0.9600 . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C3 Co1 C1 132.73(10) . . ? 
C3 Co1 C2 99.77(10) . . ? 
C1 Co1 C2 46.48(10) . . ? 
C3 Co1 C4 46.46(10) . . ? 
C1 Co1 C4 99.93(10) . . ? 
C2 Co1 C4 99.59(10) . . ? 
C3 Co1 B10 49.15(11) . . ? 
C1 Co1 B10 175.83(11) . . ? 
C2 Co1 B10 131.28(11) . . ? 
C4 Co1 B10 83.79(11) . . ? 
C3 Co1 B3 176.10(11) . . ? 
C1 Co1 B3 48.89(11) . . ? 
C2 Co1 B3 83.63(11) . . ? 
C4 Co1 B3 131.31(11) . . ? 
B10 Co1 B3 129.54(12) . . ? 
C3 Co1 B1 96.17(11) . . ? 
C1 Co1 B1 83.33(11) . . ? 
C2 Co1 B1 48.62(11) . . ? 
C4 Co1 B1 130.51(11) . . ? 
B10 Co1 B1 92.82(11) . . ? 
B3 Co1 B1 87.50(11) . . ? 
C3 Co1 B12 83.34(11) . . ? 
C1 Co1 B12 96.41(11) . . ? 
C2 Co1 B12 130.65(11) . . ? 
C4 Co1 B12 48.63(11) . . ? 
B10 Co1 B12 87.46(12) . . ? 
B3 Co1 B12 93.01(11) . . ? 
B1 Co1 B12 179.06(12) . . ? 
C3 Co1 B2 130.72(11) . . ? 
C1 Co1 B2 84.28(11) . . ? 
C2 Co1 B2 83.97(11) . . ? 
C4 Co1 B2 175.68(11) . . ? 
B10 Co1 B2 92.03(12) . . ? 
B3 Co1 B2 51.25(12) . . ? 
B1 Co1 B2 50.57(12) . . ? 
B12 Co1 B2 130.32(12) . . ? 
C3 Co1 B11 84.41(11) . . ? 
C1 Co1 B11 130.98(11) . . ? 
C2 Co1 B11 175.59(11) . . ? 
C4 Co1 B11 84.27(11) . . ? 
B10 Co1 B11 50.96(12) . . ? 
B3 Co1 B11 92.23(11) . . ? 
B1 Co1 B11 129.90(12) . . ? 
B12 Co1 B11 50.88(12) . . ? 
B2 Co1 B11 92.27(12) . . ? 
N4 Ni1 N6 179.49(9) . . ? 
N4 Ni1 N3 85.25(8) . . ? 
N6 Ni1 N3 94.30(8) . . ? 
N4 Ni1 N5 94.93(8) . . ? 
N6 Ni1 N5 85.53(8) . . ? 
N3 Ni1 N5 179.63(10) . . ? 
O3 Na1 O5 100.93(7) . . ? 
O3 Na1 O1 151.69(7) . . ? 
O5 Na1 O1 99.95(7) . . ? 
O3 Na1 O2 107.34(7) . . ? 
O5 Na1 O2 142.36(7) . . ? 
O1 Na1 O2 64.56(6) . . ? 
O3 Na1 O4 64.38(6) . . ? 
O5 Na1 O4 121.62(7) . . ? 
O1 Na1 O4 88.37(6) . . ? 
O2 Na1 O4 93.25(6) . . ? 
O3 Na1 N1 105.75(7) . . ? 
O5 Na1 N1 65.63(6) . . ? 
O1 Na1 N1 66.41(6) . . ? 
O2 Na1 N1 126.72(7) . . ? 
O4 Na1 N1 65.68(6) . . ? 
O3 Na1 O6 91.92(6) . . ? 
O5 Na1 O6 59.45(5) . . ? 
O1 Na1 O6 115.20(6) . . ? 
O2 Na1 O6 94.77(6) . . ? 
O4 Na1 O6 156.29(7) . . ? 
N1 Na1 O6 124.52(7) . . ? 
O3 Na1 N2 62.88(6) . . ? 
O5 Na1 N2 113.71(6) . . ? 
O1 Na1 N2 124.00(7) . . ? 
O2 Na1 N2 61.39(6) . . ? 
O4 Na1 N2 107.84(6) . . ? 
N1 Na1 N2 168.57(7) . . ? 
O6 Na1 N2 57.78(6) . . ? 
C7 O1 C6 111.11(19) . . ? 
C7 O1 Na1 114.79(15) . . ? 
C6 O1 Na1 117.71(15) . . ? 
C17 N1 C5 112.0(2) . . ? 
C17 N1 C16 109.7(2) . . ? 
C5 N1 C16 111.41(19) . . ? 
C17 N1 Na1 105.52(14) . . ? 
C5 N1 Na1 106.43(14) . . ? 
C16 N1 Na1 111.55(15) . . ? 
C2 C1 B8 111.42(19) . . ? 
C2 C1 B3 112.1(2) . . ? 
B8 C1 B3 63.62(16) . . ? 
C2 C1 B7 62.26(15) . . ? 
B8 C1 B7 62.04(16) . . ? 
B3 C1 B7 115.6(2) . . ? 
C2 C1 Co1 66.89(12) . . ? 
B8 C1 Co1 124.76(18) . . ? 
B3 C1 Co1 66.93(13) . . ? 
B7 C1 Co1 125.29(17) . . ? 
C2 C1 H1 121.1 . . ? 
B8 C1 H1 116.9 . . ? 
B3 C1 H1 118.4 . . ? 
B7 C1 H1 115.3 . . ? 
Co1 C1 H1 107.1 . . ? 
C2 B1 B5 103.7(2) . . ? 
C2 B1 B2 105.3(2) . . ? 
B5 B1 B2 60.30(16) . . ? 
C2 B1 B6 58.06(15) . . ? 
B5 B1 B6 59.55(16) . . ? 
B2 B1 B6 108.4(2) . . ? 
C2 B1 Co1 64.34(12) . . ? 
B5 B1 Co1 118.04(18) . . ? 
B2 B1 Co1 65.37(13) . . ? 
B6 B1 Co1 117.56(18) . . ? 
C2 B1 H1A 125.7 . . ? 
B5 B1 H1A 121.2 . . ? 
B2 B1 H1A 122.2 . . ? 
B6 B1 H1A 120.2 . . ? 
Co1 B1 H1A 111.5 . . ? 
C9 O2 C8 110.6(2) . . ? 
C9 O2 Na1 125.24(16) . . ? 
C8 O2 Na1 115.36(15) . . ? 
C10 N2 C22 111.1(2) . . ? 
C10 N2 C11 112.7(2) . . ? 
C22 N2 C11 113.1(2) . . ? 
C10 N2 Na1 103.57(15) . . ? 
C22 N2 Na1 111.63(16) . . ? 
C11 N2 Na1 104.24(15) . . ? 
C1 C2 B6 111.52(19) . . ? 
C1 C2 B1 111.8(2) . . ? 
B6 C2 B1 63.80(16) . . ? 
C1 C2 B7 62.25(15) . . ? 
B6 C2 B7 61.95(16) . . ? 
B1 C2 B7 115.4(2) . . ? 
C1 C2 Co1 66.63(12) . . ? 
B6 C2 Co1 125.10(18) . . ? 
B1 C2 Co1 67.04(13) . . ? 
B7 C2 Co1 125.03(17) . . ? 
C1 C2 H2 121.2 . . ? 
B6 C2 H2 116.6 . . ? 
B1 C2 H2 118.4 . . ? 
B7 C2 H2 115.5 . . ? 
Co1 C2 H2 107.1 . . ? 
B5 B2 B1 59.37(16) . . ? 
B5 B2 B4 59.59(16) . . ? 
B1 B2 B4 106.4(2) . . ? 
B5 B2 B3 106.6(2) . . ? 
B1 B2 B3 106.2(2) . . ? 
B4 B2 B3 59.17(16) . . ? 
B5 B2 Co1 116.12(19) . . ? 
B1 B2 Co1 64.06(13) . . ? 
B4 B2 Co1 115.60(18) . . ? 
B3 B2 Co1 63.64(13) . . ? 
B5 B2 H2A 120.7 . . ? 
B1 B2 H2A 123.3 . . ? 
B4 B2 H2A 121.1 . . ? 
B3 B2 H2A 123.5 . . ? 
Co1 B2 H2A 113.5 . . ? 
C12 O3 C13 115.0(2) . . ? 
C12 O3 Na1 115.06(15) . . ? 
C13 O3 Na1 126.94(15) . . ? 
C43 N3 C23 126.0(2) . . ? 
C43 N3 Ni1 123.72(17) . . ? 
C23 N3 Ni1 110.25(14) . . ? 
C4 C3 B15 111.50(19) . . ? 
C4 C3 B10 111.9(2) . . ? 
B15 C3 B10 63.91(16) . . ? 
C4 C3 B14 62.02(16) . . ? 
B15 C3 B14 62.17(16) . . ? 
B10 C3 B14 115.7(2) . . ? 
C4 C3 Co1 66.95(12) . . ? 
B15 C3 Co1 124.94(18) . . ? 
B10 C3 Co1 66.71(13) . . ? 
B14 C3 Co1 125.12(17) . . ? 
C4 C3 H3 121.2 . . ? 
B15 C3 H3 116.6 . . ? 
B10 C3 H3 118.4 . . ? 
B14 C3 H3 115.4 . . ? 
Co1 C3 H3 107.2 . . ? 
C1 B3 B4 103.2(2) . . ? 
C1 B3 B8 57.71(15) . . ? 
B4 B3 B8 59.43(16) . . ? 
C1 B3 B2 104.5(2) . . ? 
B4 B3 B2 59.99(16) . . ? 
B8 B3 B2 107.7(2) . . ? 
C1 B3 Co1 64.18(12) . . ? 
B4 B3 Co1 117.57(18) . . ? 
B8 B3 Co1 117.03(18) . . ? 
B2 B3 Co1 65.11(13) . . ? 
C1 B3 H3A 126.1 . . ? 
B4 B3 H3A 121.4 . . ? 
B8 B3 H3A 120.5 . . ? 
B2 B3 H3A 122.7 . . ? 
Co1 B3 H3A 111.8 . . ? 
C15 O4 C14 113.6(2) . . ? 
C15 O4 Na1 108.58(14) . . ? 
C14 O4 Na1 107.07(15) . . ? 
C29 N4 C28 125.1(2) . . ? 
C29 N4 Ni1 124.30(17) . . ? 
C28 N4 Ni1 110.53(15) . . ? 
C3 C4 B13 111.6(2) . . ? 
C3 C4 B12 111.9(2) . . ? 
B13 C4 B12 63.81(16) . . ? 
C3 C4 B14 62.23(15) . . ? 
B13 C4 B14 61.97(16) . . ? 
B12 C4 B14 115.4(2) . . ? 
C3 C4 Co1 66.59(12) . . ? 
B13 C4 Co1 125.19(18) . . ? 
B12 C4 Co1 67.12(13) . . ? 
B14 C4 Co1 124.98(17) . . ? 
C3 C4 H4 121.2 . . ? 
B13 C4 H4 116.5 . . ? 
B12 C4 H4 118.3 . . ? 
B14 C4 H4 115.5 . . ? 
Co1 C4 H4 107.1 . . ? 
B8 B4 B9 60.22(17) . . ? 
B8 B4 B3 60.47(16) . . ? 
B9 B4 B3 109.2(2) . . ? 
B8 B4 B5 107.6(2) . . ? 
B9 B4 B5 59.82(17) . . ? 
B3 B4 B5 108.2(2) . . ? 
B8 B4 B2 109.2(2) . . ? 
B9 B4 B2 109.1(2) . . ? 
B3 B4 B2 60.84(16) . . ? 
B5 B4 B2 60.03(16) . . ? 
B8 B4 H4A 121.5 . . ? 
B9 B4 H4A 121.1 . . ? 
B3 B4 H4A 121.0 . . ? 
B5 B4 H4A 122.3 . . ? 
B2 B4 H4A 120.8 . . ? 
C18 O5 C19 111.36(19) . . ? 
C18 O5 Na1 120.73(14) . . ? 
C19 O5 Na1 124.25(15) . . ? 
C32 N5 C34 126.1(2) . . ? 
C32 N5 Ni1 122.98(17) . . ? 
C34 N5 Ni1 110.71(15) . . ? 
N1 C5 C6 112.7(2) . . ? 
N1 C5 H5A 109.0 . . ? 
C6 C5 H5A 109.0 . . ? 
N1 C5 H5B 109.0 . . ? 
C6 C5 H5B 109.0 . . ? 
H5A C5 H5B 107.8 . . ? 
B6 B5 B1 60.82(16) . . ? 
B6 B5 B9 59.82(17) . . ? 
B1 B5 B9 108.8(2) . . ? 
B6 B5 B4 107.5(2) . . ? 
B1 B5 B4 107.8(2) . . ? 
B9 B5 B4 59.94(17) . . ? 
B6 B5 B2 109.5(2) . . ? 
B1 B5 B2 60.33(16) . . ? 
B9 B5 B2 109.5(2) . . ? 
B4 B5 B2 60.38(16) . . ? 
B6 B5 H5 121.4 . . ? 
B1 B5 H5 121.4 . . ? 
B9 B5 H5 121.2 . . ? 
B4 B5 H5 122.3 . . ? 
B2 B5 H5 120.5 . . ? 
C20 O6 C21 110.3(2) . . ? 
C20 O6 Na1 112.44(14) . . ? 
C21 O6 Na1 121.46(14) . . ? 
C40 N6 C39 125.1(2) . . ? 
C40 N6 Ni1 123.88(17) . . ? 
C39 N6 Ni1 110.75(14) . . ? 
O1 C6 C5 108.9(2) . . ? 
O1 C6 H6A 109.9 . . ? 
C5 C6 H6A 109.9 . . ? 
O1 C6 H6B 109.9 . . ? 
C5 C6 H6B 109.9 . . ? 
H6A C6 H6B 108.3 . . ? 
C2 B6 B7 59.89(16) . . ? 
C2 B6 B9 105.0(2) . . ? 
B7 B6 B9 60.11(17) . . ? 
C2 B6 B5 103.8(2) . . ? 
B7 B6 B5 108.5(2) . . ? 
B9 B6 B5 60.16(17) . . ? 
C2 B6 B1 58.14(15) . . ? 
B7 B6 B1 109.0(2) . . ? 
B9 B6 B1 108.1(2) . . ? 
B5 B6 B1 59.63(16) . . ? 
C2 B6 H6 124.9 . . ? 
B7 B6 H6 120.5 . . ? 
B9 B6 H6 122.2 . . ? 
B5 B6 H6 122.7 . . ? 
B1 B6 H6 121.4 . . ? 
O1 C7 C8 109.2(2) . . ? 
O1 C7 H7A 109.8 . . ? 
C8 C7 H7A 109.8 . . ? 
O1 C7 H7B 109.8 . . ? 
C8 C7 H7B 109.8 . . ? 
H7A C7 H7B 108.3 . . ? 
C1 B7 C2 55.48(14) . . ? 
C1 B7 B8 57.84(15) . . ? 
C2 B7 B8 102.7(2) . . ? 
C1 B7 B6 103.1(2) . . ? 
C2 B7 B6 58.17(15) . . ? 
B8 B7 B6 107.8(2) . . ? 
C1 B7 B9 103.9(2) . . ? 
C2 B7 B9 103.7(2) . . ? 
B8 B7 B9 60.54(17) . . ? 
B6 B7 B9 60.10(17) . . ? 
C1 B7 H7 125.8 . . ? 
C2 B7 H7 126.0 . . ? 
B8 B7 H7 122.5 . . ? 
B6 B7 H7 122.4 . . ? 
B9 B7 H7 122.9 . . ? 
O2 C8 C7 109.0(2) . . ? 
O2 C8 H8A 109.9 . . ? 
C7 C8 H8A 109.9 . . ? 
O2 C8 H8B 109.9 . . ? 
C7 C8 H8B 109.9 . . ? 
H8A C8 H8B 108.3 . . ? 
C1 B8 B7 60.12(16) . . ? 
C1 B8 B4 104.4(2) . . ? 
B7 B8 B4 108.6(2) . . ? 
C1 B8 B9 105.2(2) . . ? 
B7 B8 B9 59.96(17) . . ? 
B4 B8 B9 60.09(17) . . ? 
C1 B8 B3 58.67(15) . . ? 
B7 B8 B3 109.9(2) . . ? 
B4 B8 B3 60.10(16) . . ? 
B9 B8 B3 108.8(2) . . ? 
C1 B8 H8 124.6 . . ? 
B7 B8 H8 120.3 . . ? 
B4 B8 H8 122.6 . . ? 
B9 B8 H8 122.2 . . ? 
B3 B8 H8 120.7 . . ? 
O2 C9 C10 109.1(2) . . ? 
O2 C9 H9A 109.9 . . ? 
C10 C9 H9A 109.9 . . ? 
O2 C9 H9B 109.9 . . ? 
C10 C9 H9B 109.9 . . ? 
H9A C9 H9B 108.3 . . ? 
B6 B9 B7 59.80(17) . . ? 
B6 B9 B5 60.02(17) . . ? 
B7 B9 B5 108.1(2) . . ? 
B6 B9 B4 107.9(2) . . ? 
B7 B9 B4 107.9(2) . . ? 
B5 B9 B4 60.24(17) . . ? 
B6 B9 B8 106.8(2) . . ? 
B7 B9 B8 59.49(17) . . ? 
B5 B9 B8 107.5(2) . . ? 
B4 B9 B8 59.69(17) . . ? 
B6 B9 H9 122.1 . . ? 
B7 B9 H9 121.8 . . ? 
B5 B9 H9 121.6 . . ? 
B4 B9 H9 121.6 . . ? 
B8 B9 H9 122.6 . . ? 
N2 C10 C9 113.3(2) . . ? 
N2 C10 H10A 108.9 . . ? 
C9 C10 H10A 108.9 . . ? 
N2 C10 H10B 108.9 . . ? 
C9 C10 H10B 108.9 . . ? 
H10A C10 H10B 107.7 . . ? 
C3 B10 B16 102.7(2) . . ? 
C3 B10 B15 57.46(15) . . ? 
B16 B10 B15 59.28(16) . . ? 
C3 B10 B11 105.0(2) . . ? 
B16 B10 B11 60.05(16) . . ? 
B15 B10 B11 108.0(2) . . ? 
C3 B10 Co1 64.14(12) . . ? 
B16 B10 Co1 117.62(19) . . ? 
B15 B10 Co1 116.87(18) . . ? 
B11 B10 Co1 65.59(13) . . ? 
C3 B10 H10 126.3 . . ? 
B16 B10 H10 121.7 . . ? 
B15 B10 H10 120.6 . . ? 
B11 B10 H10 122.1 . . ? 
Co1 B10 H10 111.7 . . ? 
N2 C11 C12 112.1(2) . . ? 
N2 C11 H11A 109.2 . . ? 
C12 C11 H11A 109.2 . . ? 
N2 C11 H11B 109.2 . . ? 
C12 C11 H11B 109.2 . . ? 
H11A C11 H11B 107.9 . . ? 
B16 B11 B17 59.54(16) . . ? 
B16 B11 B10 59.13(15) . . ? 
B17 B11 B10 106.6(2) . . ? 
B16 B11 B12 105.7(2) . . ? 
B17 B11 B12 58.96(16) . . ? 
B10 B11 B12 105.8(2) . . ? 
B16 B11 Co1 115.01(18) . . ? 
B17 B11 Co1 115.53(18) . . ? 
B10 B11 Co1 63.45(13) . . ? 
B12 B11 Co1 63.78(13) . . ? 
B16 B11 H11 121.4 . . ? 
B17 B11 H11 120.9 . . ? 
B10 B11 H11 123.4 . . ? 
B12 B11 H11 123.8 . . ? 
Co1 B11 H11 114.0 . . ? 
O3 C12 C11 110.3(2) . . ? 
O3 C12 H12A 109.6 . . ? 
C11 C12 H12A 109.6 . . ? 
O3 C12 H12B 109.6 . . ? 
C11 C12 H12B 109.6 . . ? 
H12A C12 H12B 108.1 . . ? 
C4 B12 B17 103.9(2) . . ? 
C4 B12 B13 57.89(15) . . ? 
B17 B12 B13 59.79(16) . . ? 
C4 B12 B11 105.3(2) . . ? 
B17 B12 B11 60.38(16) . . ? 
B13 B12 B11 108.5(2) . . ? 
C4 B12 Co1 64.25(12) . . ? 
B17 B12 Co1 118.11(18) . . ? 
B13 B12 Co1 117.34(18) . . ? 
B11 B12 Co1 65.34(13) . . ? 
C4 B12 H12 125.8 . . ? 
B17 B12 H12 121.0 . . ? 
B13 B12 H12 120.2 . . ? 
B11 B12 H12 122.1 . . ? 
Co1 B12 H12 111.6 . . ? 
O3 C13 C14 107.2(2) . . ? 
O3 C13 H13A 110.3 . . ? 
C14 C13 H13A 110.3 . . ? 
O3 C13 H13B 110.3 . . ? 
C14 C13 H13B 110.3 . . ? 
H13A C13 H13B 108.5 . . ? 
C4 B13 B14 59.70(16) . . ? 
C4 B13 B18 104.7(2) . . ? 
B14 B13 B18 60.03(17) . . ? 
C4 B13 B17 104.0(2) . . ? 
B14 B13 B17 108.6(2) . . ? 
B18 B13 B17 60.20(17) . . ? 
C4 B13 B12 58.30(15) . . ? 
B14 B13 B12 109.0(2) . . ? 
B18 B13 B12 107.9(2) . . ? 
B17 B13 B12 59.57(16) . . ? 
C4 B13 H13 125.0 . . ? 
B14 B13 H13 120.5 . . ? 
B18 B13 H13 122.4 . . ? 
B17 B13 H13 122.6 . . ? 
B12 B13 H13 121.5 . . ? 
O4 C14 C13 112.5(2) . . ? 
O4 C14 H14A 109.1 . . ? 
C13 C14 H14A 109.1 . . ? 
O4 C14 H14B 109.1 . . ? 
C13 C14 H14B 109.1 . . ? 
H14A C14 H14B 107.8 . . ? 
C4 B14 C3 55.75(14) . . ? 
C4 B14 B13 58.32(15) . . ? 
C3 B14 B13 103.5(2) . . ? 
C4 B14 B15 103.2(2) . . ? 
C3 B14 B15 58.03(15) . . ? 
B13 B14 B15 108.2(2) . . ? 
C4 B14 B18 103.9(2) . . ? 
C3 B14 B18 103.8(2) . . ? 
B13 B14 B18 60.35(17) . . ? 
B15 B14 B18 60.28(17) . . ? 
C4 B14 H14 125.7 . . ? 
C3 B14 H14 125.7 . . ? 
B13 B14 H14 122.1 . . ? 
B15 B14 H14 122.3 . . ? 
B18 B14 H14 123.0 . . ? 
O4 C15 C16 107.3(2) . . ? 
O4 C15 H15A 110.3 . . ? 
C16 C15 H15A 110.3 . . ? 
O4 C15 H15B 110.3 . . ? 
C16 C15 H15B 110.3 . . ? 
H15A C15 H15B 108.5 . . ? 
C3 B15 B14 59.79(16) . . ? 
C3 B15 B16 103.9(2) . . ? 
B14 B15 B16 108.1(2) . . ? 
C3 B15 B18 104.9(2) . . ? 
B14 B15 B18 59.93(17) . . ? 
B16 B15 B18 59.93(17) . . ? 
C3 B15 B10 58.63(15) . . ? 
B14 B15 B10 109.4(2) . . ? 
B16 B15 B10 59.62(16) . . ? 
B18 B15 B10 108.2(2) . . ? 
C3 B15 H15 124.8 . . ? 
B14 B15 H15 120.6 . . ? 
B16 B15 H15 123.0 . . ? 
B18 B15 H15 122.4 . . ? 
B10 B15 H15 121.1 . . ? 
N1 C16 C15 112.0(2) . . ? 
N1 C16 H16A 109.2 . . ? 
C15 C16 H16A 109.2 . . ? 
N1 C16 H16B 109.2 . . ? 
C15 C16 H16B 109.2 . . ? 
H16A C16 H16B 107.9 . . ? 
B18 B16 B15 60.10(17) . . ? 
B18 B16 B10 109.5(2) . . ? 
B15 B16 B10 61.10(16) . . ? 
B18 B16 B17 60.16(17) . . ? 
B15 B16 B17 108.2(2) . . ? 
B10 B16 B17 108.7(2) . . ? 
B18 B16 B11 109.9(2) . . ? 
B15 B16 B11 110.1(2) . . ? 
B10 B16 B11 60.82(16) . . ? 
B17 B16 B11 60.52(16) . . ? 
B18 B16 H16 120.9 . . ? 
B15 B16 H16 121.0 . . ? 
B10 B16 H16 120.8 . . ? 
B17 B16 H16 121.8 . . ? 
B11 B16 H16 120.3 . . ? 
N1 C17 C18 114.2(2) . . ? 
N1 C17 H17A 108.7 . . ? 
C18 C17 H17A 108.7 . . ? 
N1 C17 H17B 108.7 . . ? 
C18 C17 H17B 108.7 . . ? 
H17A C17 H17B 107.6 . . ? 
B12 B17 B13 60.64(16) . . ? 
B12 B17 B18 108.3(2) . . ? 
B13 B17 B18 59.64(17) . . ? 
B12 B17 B16 107.3(2) . . ? 
B13 B17 B16 106.8(2) . . ? 
B18 B17 B16 59.47(17) . . ? 
B12 B17 B11 60.66(16) . . ? 
B13 B17 B11 109.4(2) . . ? 
B18 B17 B11 108.9(2) . . ? 
B16 B17 B11 59.95(16) . . ? 
B12 B17 H17 121.5 . . ? 
B13 B17 H17 121.6 . . ? 
B18 B17 H17 121.7 . . ? 
B16 B17 H17 122.8 . . ? 
B11 B17 H17 120.6 . . ? 
O5 C18 C17 109.0(2) . . ? 
O5 C18 H18A 109.9 . . ? 
C17 C18 H18A 109.9 . . ? 
O5 C18 H18B 109.9 . . ? 
C17 C18 H18B 109.9 . . ? 
H18A C18 H18B 108.3 . . ? 
B14 B18 B16 108.0(2) . . ? 
B14 B18 B13 59.62(17) . . ? 
B16 B18 B13 108.0(2) . . ? 
B14 B18 B15 59.80(17) . . ? 
B16 B18 B15 59.97(17) . . ? 
B13 B18 B15 107.3(2) . . ? 
B14 B18 B17 108.3(2) . . ? 
B16 B18 B17 60.37(17) . . ? 
B13 B18 B17 60.16(17) . . ? 
B15 B18 B17 108.2(2) . . ? 
B14 B18 H18 121.8 . . ? 
B16 B18 H18 121.6 . . ? 
B13 B18 H18 122.1 . . ? 
B15 B18 H18 122.0 . . ? 
B17 B18 H18 121.3 . . ? 
O5 C19 C20 108.6(2) . . ? 
O5 C19 H19A 110.0 . . ? 
C20 C19 H19A 110.0 . . ? 
O5 C19 H19B 110.0 . . ? 
C20 C19 H19B 110.0 . . ? 
H19A C19 H19B 108.4 . . ? 
O6 C20 C19 109.3(2) . . ? 
O6 C20 H20A 109.8 . . ? 
C19 C20 H20A 109.8 . . ? 
O6 C20 H20B 109.8 . . ? 
C19 C20 H20B 109.8 . . ? 
H20A C20 H20B 108.3 . . ? 
O6 C21 C22 108.8(2) . . ? 
O6 C21 H21A 109.9 . . ? 
C22 C21 H21A 109.9 . . ? 
O6 C21 H21B 109.9 . . ? 
C22 C21 H21B 109.9 . . ? 
H21A C21 H21B 108.3 . . ? 
N2 C22 C21 113.8(2) . . ? 
N2 C22 H22A 108.8 . . ? 
C21 C22 H22A 108.8 . . ? 
N2 C22 H22B 108.8 . . ? 
C21 C22 H22B 108.8 . . ? 
H22A C22 H22B 107.7 . . ? 
C24 C23 C28 119.4(2) . . ? 
C24 C23 N3 127.6(2) . . ? 
C28 C23 N3 112.5(2) . . ? 
C23 C24 C25 120.3(2) . . ? 
C23 C24 H24 119.8 . . ? 
C25 C24 H24 119.8 . . ? 
C26 C25 C24 120.2(3) . . ? 
C26 C25 H25 119.9 . . ? 
C24 C25 H25 119.9 . . ? 
C25 C26 C27 120.3(2) . . ? 
C25 C26 H26 119.9 . . ? 
C27 C26 H26 119.9 . . ? 
C28 C27 C26 120.4(2) . . ? 
C28 C27 H27 119.8 . . ? 
C26 C27 H27 119.8 . . ? 
C27 C28 N4 126.8(2) . . ? 
C27 C28 C23 119.3(2) . . ? 
N4 C28 C23 113.3(2) . . ? 
N4 C29 C31 120.8(2) . . ? 
N4 C29 C30 121.9(2) . . ? 
C31 C29 C30 117.2(2) . . ? 
C29 C30 H30A 109.5 . . ? 
C29 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C29 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
C29 C31 C32 127.5(2) . . ? 
C29 C31 H31 116.3 . . ? 
C32 C31 H31 116.3 . . ? 
N5 C32 C31 121.8(2) . . ? 
N5 C32 C33 121.7(2) . . ? 
C31 C32 C33 116.4(2) . . ? 
C32 C33 H33A 109.5 . . ? 
C32 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
C32 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
C35 C34 N5 127.8(2) . . ? 
C35 C34 C39 118.5(2) . . ? 
N5 C34 C39 113.3(2) . . ? 
C36 C35 C34 120.9(2) . . ? 
C36 C35 H35 119.5 . . ? 
C34 C35 H35 119.5 . . ? 
C37 C36 C35 120.0(2) . . ? 
C37 C36 H36 120.0 . . ? 
C35 C36 H36 120.0 . . ? 
C36 C37 C38 120.3(2) . . ? 
C36 C37 H37 119.9 . . ? 
C38 C37 H37 119.9 . . ? 
C39 C38 C37 120.0(2) . . ? 
C39 C38 H38 120.0 . . ? 
C37 C38 H38 120.0 . . ? 
C38 C39 C34 120.1(2) . . ? 
C38 C39 N6 126.5(2) . . ? 
C34 C39 N6 113.1(2) . . ? 
N6 C40 C42 121.0(2) . . ? 
N6 C40 C41 122.1(2) . . ? 
C42 C40 C41 116.9(2) . . ? 
C40 C41 H41A 109.5 . . ? 
C40 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C40 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
C40 C42 C43 126.8(2) . . ? 
C40 C42 H42 116.6 . . ? 
C43 C42 H42 116.6 . . ? 
N3 C43 C42 121.7(2) . . ? 
N3 C43 C44 121.9(2) . . ? 
C42 C43 C44 116.3(2) . . ? 
C43 C44 H44A 109.5 . . ? 
C43 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
C43 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 

_diffrn_measured_fraction_theta_max    0.943 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.943 
_refine_diff_density_max    0.413 
_refine_diff_density_min   -0.425 
_refine_diff_density_rms    0.084 

#===END
data_2

_database_code_CSD	160798


_journal_coden_Cambridge  182        
_journal_volume  ?                 
_journal_year   ?                 
_journal_page_first  ? 

_audit_creation_method            SHELXL-97 
_publ_contact_author_email        'c.raston@sci.monash.edu.au'
_publ_contact_author_fax          '61 - 3 - 9905 4597'
loop_
_publ_author_name
_publ_author_address
' Michaele J. Hardie'
;
School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
'Nino Malic'
;School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
' Colin L. Raston'
;
School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
'Brett A. Roberts'
;School of Chemistry
Monash University
Clayton 3800
Victoria
AUSTRALIA
;
_chemical_name_systematic 
; 
{potassium(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)}[
cobalt(III)bis(dicarbollide)][5,7,12,14-tetramethyldibenzo[b,i]-1,4,8,11-
tetraazacyclodecinenickel(II)] 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C44 H80 B18 Co K N6 Ni O6' 
_chemical_formula_weight          1140.46 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'K'  'K'   0.2009   0.2494 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Co'  'Co'   0.3494   0.9721 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    19.7345(2) 
_cell_length_b                    18.1965(2) 
_cell_length_c                    16.5687(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.4930(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      5642.57(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.342 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2392 
_exptl_absorpt_coefficient_mu     0.753 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_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   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             77324
_diffrn_reflns_av_R_equivalents   0.138
_diffrn_reflns_av_sigmaI/netI     0.1087 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.47 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              11034 
_reflns_number_gt                 6314 
_reflns_threshold_expression      >2sigma(I) 

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

_refine_special_details 
; 
Refinement of 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^)+(0.0536P)^2^+2.5341P] 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     noref
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11034 
_refine_ls_number_parameters      698 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1265 
_refine_ls_R_factor_gt            0.0552 
_refine_ls_wR_factor_ref          0.1350 
_refine_ls_wR_factor_gt           0.1110 
_refine_ls_goodness_of_fit_ref    1.029 
_refine_ls_restrained_S_all       1.029 
_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 0.26506(3) 1.41411(2) 0.24757(3) 0.01815(14) Uani 1 1 d . . . 
Ni1 Ni 0.23869(3) 0.67509(2) 0.24498(3) 0.01780(14) Uani 1 1 d . . . 
K1 K 0.24684(4) 1.06703(4) 0.26060(5) 0.0231(2) Uani 1 1 d . . . 
O1 O 0.32870(19) 0.93918(18) 0.3323(4) 0.0975(18) Uani 1 1 d . . . 
N1 N 0.40084(19) 1.08120(18) 0.3650(2) 0.0403(10) Uani 1 1 d . . . 
C1 C 0.3521(2) 1.4606(2) 0.3333(3) 0.0267(10) Uani 1 1 d . . . 
H1 H 0.3333 1.4881 0.3828 0.032 Uiso 1 1 calc R . . 
B1 B 0.3562(3) 1.3670(2) 0.3321(3) 0.0325(13) Uani 1 1 d . . . 
H1A H 0.3424 1.3290 0.3778 0.039 Uiso 1 1 calc R . . 
O2 O 0.19640(19) 0.92644(15) 0.2191(2) 0.0604(11) Uani 1 1 d . . . 
N2 N 0.0925(2) 1.04276(18) 0.1578(2) 0.0413(10) Uani 1 1 d . . . 
C2 C 0.33446(19) 1.49426(19) 0.2385(2) 0.0215(9) Uani 1 1 d . . . 
H2 H 0.3027 1.5460 0.2196 0.026 Uiso 1 1 calc R . . 
B2 B 0.3408(3) 1.3430(2) 0.2223(3) 0.0336(13) Uani 1 1 d . . . 
H2A H 0.3178 1.2890 0.1940 0.040 Uiso 1 1 calc R . . 
O3 O 0.14055(16) 1.12288(16) 0.32037(19) 0.0384(8) Uani 1 1 d . . . 
N3 N 0.32534(16) 0.67461(15) 0.33391(19) 0.0204(7) Uani 1 1 d . . . 
C3 C 0.17196(19) 1.45817(19) 0.1709(2) 0.0202(9) Uani 1 1 d . . . 
H3 H 0.1865 1.4975 0.1270 0.024 Uiso 1 1 calc R . . 
B3 B 0.3239(2) 1.4275(2) 0.1629(3) 0.0274(11) Uani 1 1 d . . . 
H3A H 0.2887 1.4305 0.0950 0.033 Uiso 1 1 calc R . . 
O4 O 0.28393(16) 1.12995(14) 0.42191(19) 0.0386(8) Uani 1 1 d . . . 
N4 N 0.19616(16) 0.67593(15) 0.33019(18) 0.0189(7) Uani 1 1 d . . . 
C4 C 0.1874(2) 1.4776(2) 0.2697(2) 0.0229(9) Uani 1 1 d . . . 
H4 H 0.2128 1.5309 0.2971 0.027 Uiso 1 1 calc R . . 
B4 B 0.4105(3) 1.3864(3) 0.1916(4) 0.0384(14) Uani 1 1 d . . . 
H4A H 0.4310 1.3609 0.1422 0.046 Uiso 1 1 calc R . . 
O5 O 0.33943(17) 1.12997(16) 0.1886(2) 0.0434(8) Uani 1 1 d . . . 
N5 N 0.15228(16) 0.67637(15) 0.15733(18) 0.0172(7) Uani 1 1 d . . . 
C5 C 0.4375(3) 1.0082(3) 0.3714(4) 0.0570(15) Uani 1 1 d . . . 
H5A H 0.4443 0.9963 0.3161 0.068 Uiso 1 1 calc R . . 
H5B H 0.4853 1.0111 0.4148 0.068 Uiso 1 1 calc R . . 
B5 B 0.4298(3) 1.3491(3) 0.2951(4) 0.0399(14) Uani 1 1 d . . . 
H5 H 0.4631 1.2984 0.3153 0.048 Uiso 1 1 calc R . . 
O6 O 0.19852(17) 1.10552(14) 0.08540(17) 0.0375(8) Uani 1 1 d . . . 
N6 N 0.28052(16) 0.67410(15) 0.15914(19) 0.0204(7) Uani 1 1 d . . . 
C6 C 0.3955(3) 0.9485(3) 0.3947(4) 0.0655(18) Uani 1 1 d . . . 
H6A H 0.4227 0.9019 0.4019 0.079 Uiso 1 1 calc R . . 
H6B H 0.3884 0.9606 0.4498 0.079 Uiso 1 1 calc R . . 
B6 B 0.4350(3) 1.4224(3) 0.3659(3) 0.0336(13) Uani 1 1 d . . . 
H6 H 0.4710 1.4211 0.4335 0.040 Uiso 1 1 calc R . . 
C7 C 0.3118(5) 0.8862(5) 0.2958(5) 0.201(6) Uani 1 1 d . . . 
H7A H 0.3223 0.8474 0.3400 0.241 Uiso 1 1 calc R . . 
H7B H 0.3466 0.8789 0.2647 0.241 Uiso 1 1 calc R . . 
B7 B 0.4201(2) 1.5049(2) 0.3078(3) 0.0291(12) Uani 1 1 d . . . 
H7 H 0.4451 1.5581 0.3359 0.035 Uiso 1 1 calc R . . 
C8 C 0.2442(3) 0.8660(2) 0.2364(4) 0.0607(17) Uani 1 1 d . . . 
H8A H 0.2511 0.8490 0.1828 0.073 Uiso 1 1 calc R . . 
H8B H 0.2235 0.8250 0.2600 0.073 Uiso 1 1 calc R . . 
B8 B 0.4038(2) 1.4829(3) 0.2003(3) 0.0305(12) Uani 1 1 d . . . 
H8 H 0.4187 1.5224 0.1568 0.037 Uiso 1 1 calc R . . 
C9 C 0.1289(3) 0.9102(2) 0.1594(3) 0.0523(14) Uani 1 1 d . . . 
H9A H 0.1141 0.8598 0.1689 0.063 Uiso 1 1 calc R . . 
H9B H 0.1317 0.9130 0.1008 0.063 Uiso 1 1 calc R . . 
B9 B 0.4688(3) 1.4335(2) 0.2800(3) 0.0307(12) Uani 1 1 d . . . 
H9 H 0.5273 1.4386 0.2892 0.037 Uiso 1 1 calc R . . 
C10 C 0.0733(3) 0.9673(3) 0.1707(3) 0.0573(15) Uani 1 1 d . . . 
H10A H 0.0258 0.9561 0.1295 0.069 Uiso 1 1 calc R . . 
H10B H 0.0696 0.9625 0.2286 0.069 Uiso 1 1 calc R . . 
B10 B 0.2070(3) 1.4013(2) 0.3317(3) 0.0286(12) Uani 1 1 d . . . 
H10 H 0.2431 1.3993 0.3992 0.034 Uiso 1 1 calc R . . 
C11 C 0.0495(2) 1.0934(2) 0.1937(3) 0.0402(12) Uani 1 1 d . . . 
H11A H 0.0528 1.1437 0.1724 0.048 Uiso 1 1 calc R . . 
H11B H -0.0012 1.0782 0.1719 0.048 Uiso 1 1 calc R . . 
B11 B 0.1989(3) 1.3252(2) 0.2580(3) 0.0282(11) Uani 1 1 d . . . 
H11 H 0.2279 1.2717 0.2755 0.034 Uiso 1 1 calc R . . 
C12 C 0.0713(3) 1.0958(3) 0.2872(3) 0.0457(13) Uani 1 1 d . . . 
H12A H 0.0381 1.1277 0.3053 0.055 Uiso 1 1 calc R . . 
H12B H 0.0690 1.0458 0.3097 0.055 Uiso 1 1 calc R . . 
B12 B 0.1789(2) 1.3662(2) 0.1548(3) 0.0218(10) Uani 1 1 d . . . 
H12 H 0.1958 1.3405 0.1029 0.026 Uiso 1 1 calc R . . 
C13 C 0.1631(3) 1.1363(2) 0.4100(3) 0.0394(12) Uani 1 1 d . . . 
H13A H 0.1677 1.0890 0.4408 0.047 Uiso 1 1 calc R . . 
H13B H 0.1267 1.1663 0.4244 0.047 Uiso 1 1 calc R . . 
B13 B 0.0944(2) 1.4119(2) 0.1309(3) 0.0255(11) Uani 1 1 d . . . 
H13 H 0.0581 1.4168 0.0637 0.031 Uiso 1 1 calc R . . 
C14 C 0.2311(3) 1.1744(2) 0.4368(3) 0.0402(12) Uani 1 1 d . . . 
H14A H 0.2271 1.2210 0.4048 0.048 Uiso 1 1 calc R . . 
H14B H 0.2444 1.1864 0.4981 0.048 Uiso 1 1 calc R . . 
B14 B 0.1006(2) 1.4839(2) 0.2035(3) 0.0282(12) Uani 1 1 d . . . 
H14 H 0.0691 1.5359 0.1854 0.034 Uiso 1 1 calc R . . 
C15 C 0.3517(3) 1.1654(2) 0.4468(3) 0.0543(15) Uani 1 1 d . . . 
H15A H 0.3615 1.1876 0.5039 0.065 Uiso 1 1 calc R . . 
H15B H 0.3521 1.2050 0.4060 0.065 Uiso 1 1 calc R . . 
B15 B 0.1217(3) 1.4455(3) 0.3057(3) 0.0331(13) Uani 1 1 d . . . 
H15 H 0.1036 1.4726 0.3560 0.040 Uiso 1 1 calc R . . 
C16 C 0.4084(3) 1.1087(3) 0.4484(4) 0.0590(15) Uani 1 1 d . . . 
H16A H 0.4562 1.1311 0.4727 0.071 Uiso 1 1 calc R . . 
H16B H 0.4048 1.0673 0.4856 0.071 Uiso 1 1 calc R . . 
B16 B 0.1270(3) 1.3486(3) 0.2969(3) 0.0308(12) Uani 1 1 d . . . 
H16 H 0.1117 1.3107 0.3415 0.037 Uiso 1 1 calc R . . 
C17 C 0.4342(3) 1.1310(3) 0.3190(4) 0.0586(15) Uani 1 1 d . . . 
H17A H 0.4231 1.1821 0.3311 0.070 Uiso 1 1 calc R . . 
H17B H 0.4867 1.1248 0.3426 0.070 Uiso 1 1 calc R . . 
B17 B 0.1094(2) 1.3278(2) 0.1875(3) 0.0257(11) Uani 1 1 d . . . 
H17 H 0.0817 1.2760 0.1582 0.031 Uiso 1 1 calc R . . 
C18 C 0.4136(3) 1.1220(3) 0.2264(4) 0.0607(17) Uani 1 1 d . . . 
H18A H 0.4386 1.1592 0.2026 0.073 Uiso 1 1 calc R . . 
H18B H 0.4284 1.0727 0.2130 0.073 Uiso 1 1 calc R . . 
B18 B 0.0614(3) 1.3998(2) 0.2178(3) 0.0275(11) Uani 1 1 d . . . 
H18 H 0.0030 1.3950 0.2095 0.033 Uiso 1 1 calc R . . 
C19 C 0.3158(3) 1.1403(2) 0.0980(3) 0.0434(13) Uani 1 1 d . . . 
H19A H 0.3213 1.0939 0.0695 0.052 Uiso 1 1 calc R . . 
H19B H 0.3453 1.1785 0.0826 0.052 Uiso 1 1 calc R . . 
C20 C 0.2409(3) 1.1628(2) 0.0698(3) 0.0414(12) Uani 1 1 d . . . 
H20A H 0.2349 1.2076 0.1008 0.050 Uiso 1 1 calc R . . 
H20B H 0.2254 1.1743 0.0082 0.050 Uiso 1 1 calc R . . 
C21 C 0.1240(3) 1.1235(2) 0.0546(3) 0.0454(13) Uani 1 1 d . . . 
H21A H 0.1097 1.1351 -0.0069 0.054 Uiso 1 1 calc R . . 
H21B H 0.1144 1.1670 0.0851 0.054 Uiso 1 1 calc R . . 
C22 C 0.0827(3) 1.0590(3) 0.0692(3) 0.0543(14) Uani 1 1 d . . . 
H22A H 0.0313 1.0680 0.0398 0.065 Uiso 1 1 calc R . . 
H22B H 0.0966 1.0152 0.0427 0.065 Uiso 1 1 calc R . . 
C23 C 0.3157(2) 0.64528(19) 0.4084(2) 0.0230(9) Uani 1 1 d . . . 
C24 C 0.3657(2) 0.6102(2) 0.4752(3) 0.0290(10) Uani 1 1 d . . . 
H24 H 0.4145 0.6104 0.4779 0.035 Uiso 1 1 calc R . . 
C25 C 0.3458(3) 0.5749(2) 0.5380(3) 0.0392(12) Uani 1 1 d . . . 
H25 H 0.3811 0.5520 0.5840 0.047 Uiso 1 1 calc R . . 
C26 C 0.2749(3) 0.5729(2) 0.5342(3) 0.0412(12) Uani 1 1 d . . . 
H26 H 0.2611 0.5474 0.5766 0.049 Uiso 1 1 calc R . . 
C27 C 0.2241(2) 0.6081(2) 0.4684(3) 0.0341(11) Uani 1 1 d . . . 
H27 H 0.1753 0.6067 0.4658 0.041 Uiso 1 1 calc R . . 
C28 C 0.2436(2) 0.64525(19) 0.4062(2) 0.0222(9) Uani 1 1 d . . . 
C29 C 0.1327(2) 0.70590(19) 0.3222(2) 0.0222(9) Uani 1 1 d . . . 
C30 C 0.1100(2) 0.7253(2) 0.3981(3) 0.0325(11) Uani 1 1 d . . . 
H30A H 0.0851 0.6834 0.4130 0.049 Uiso 1 1 calc R . . 
H30B H 0.0778 0.7678 0.3844 0.049 Uiso 1 1 calc R . . 
H30C H 0.1522 0.7373 0.4465 0.049 Uiso 1 1 calc R . . 
C31 C 0.0858(2) 0.72530(19) 0.2423(2) 0.0230(9) Uani 1 1 d . . . 
H31 H 0.0456 0.7542 0.2418 0.028 Uiso 1 1 calc R . . 
C32 C 0.0918(2) 0.70652(19) 0.1631(2) 0.0214(9) Uani 1 1 d . . . 
C33 C 0.0303(2) 0.7259(2) 0.0851(2) 0.0282(10) Uani 1 1 d . . . 
H33A H 0.0488 0.7411 0.0393 0.042 Uiso 1 1 calc R . . 
H33B H 0.0029 0.7663 0.0985 0.042 Uiso 1 1 calc R . . 
H33C H -0.0007 0.6830 0.0667 0.042 Uiso 1 1 calc R . . 
C34 C 0.1604(2) 0.64620(18) 0.0823(2) 0.0198(9) Uani 1 1 d . . . 
C35 C 0.1078(2) 0.61045(19) 0.0176(2) 0.0270(10) Uani 1 1 d . . . 
H35 H 0.0599 0.6094 0.0184 0.032 Uiso 1 1 calc R . . 
C36 C 0.1255(3) 0.5766(2) -0.0475(3) 0.0375(11) Uani 1 1 d . . . 
H36 H 0.0894 0.5534 -0.0923 0.045 Uiso 1 1 calc R . . 
C37 C 0.1951(3) 0.5761(2) -0.0480(3) 0.0460(13) Uani 1 1 d . . . 
H37 H 0.2066 0.5530 -0.0934 0.055 Uiso 1 1 calc R . . 
C38 C 0.2486(2) 0.6093(2) 0.0173(3) 0.0348(11) Uani 1 1 d . . . 
H38 H 0.2968 0.6074 0.0176 0.042 Uiso 1 1 calc R . . 
C39 C 0.2317(2) 0.64524(19) 0.0822(2) 0.0223(9) Uani 1 1 d . . . 
C40 C 0.3449(2) 0.70217(19) 0.1670(3) 0.0254(10) Uani 1 1 d . . . 
C41 C 0.3677(2) 0.7198(2) 0.0903(3) 0.0369(11) Uani 1 1 d . . . 
H41A H 0.3886 0.6759 0.0733 0.055 Uiso 1 1 calc R . . 
H41B H 0.4034 0.7593 0.1047 0.055 Uiso 1 1 calc R . . 
H41C H 0.3261 0.7357 0.0432 0.055 Uiso 1 1 calc R . . 
C42 C 0.3929(2) 0.71897(19) 0.2475(3) 0.0264(10) Uani 1 1 d . . . 
H42 H 0.4346 0.7455 0.2482 0.032 Uiso 1 1 calc R . . 
C43 C 0.3866(2) 0.70124(19) 0.3266(3) 0.0246(10) Uani 1 1 d . . . 
C44 C 0.4505(2) 0.7183(2) 0.4033(3) 0.0348(11) Uani 1 1 d . . . 
H44A H 0.4342 0.7316 0.4515 0.052 Uiso 1 1 calc R . . 
H44B H 0.4773 0.7595 0.3901 0.052 Uiso 1 1 calc R . . 
H44C H 0.4815 0.6750 0.4182 0.052 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 0.0173(3) 0.0151(3) 0.0190(3) 0.0005(2) 0.0014(2) 0.0013(2) 
Ni1 0.0168(3) 0.0164(2) 0.0196(3) -0.0012(2) 0.0048(2) -0.0003(2) 
K1 0.0214(5) 0.0212(4) 0.0283(5) 0.0046(4) 0.0102(4) 0.0008(3) 
O1 0.031(2) 0.0226(18) 0.206(5) 0.017(3) -0.008(3) 0.0007(16) 
N1 0.032(2) 0.033(2) 0.047(3) 0.0134(19) -0.0002(19) -0.0038(17) 
C1 0.020(2) 0.032(2) 0.024(2) -0.0019(18) -0.0001(19) -0.0039(17) 
B1 0.020(3) 0.026(3) 0.040(3) 0.012(2) -0.007(2) 0.000(2) 
O2 0.083(3) 0.0215(16) 0.048(2) -0.0069(15) -0.020(2) 0.0043(16) 
N2 0.047(3) 0.035(2) 0.034(2) 0.0086(17) 0.003(2) -0.0103(18) 
C2 0.014(2) 0.022(2) 0.026(2) 0.0041(17) 0.0042(18) 0.0021(16) 
B2 0.020(3) 0.023(2) 0.049(4) -0.009(2) -0.001(3) 0.003(2) 
O3 0.0302(19) 0.0518(19) 0.036(2) 0.0111(15) 0.0139(16) 0.0023(15) 
N3 0.0168(19) 0.0153(16) 0.0250(19) -0.0033(14) 0.0008(15) 0.0022(13) 
C3 0.015(2) 0.022(2) 0.022(2) 0.0043(16) 0.0037(18) 0.0015(16) 
B3 0.018(3) 0.038(3) 0.023(3) -0.006(2) 0.002(2) 0.005(2) 
O4 0.046(2) 0.0329(16) 0.0395(19) -0.0041(14) 0.0176(16) 0.0035(15) 
N4 0.0184(19) 0.0208(16) 0.0169(18) -0.0046(14) 0.0047(15) 0.0003(14) 
C4 0.016(2) 0.023(2) 0.030(2) -0.0059(18) 0.0072(19) -0.0003(16) 
B4 0.019(3) 0.048(3) 0.046(4) -0.020(3) 0.007(3) 0.003(2) 
O5 0.039(2) 0.0519(19) 0.044(2) 0.0074(16) 0.0200(17) -0.0062(16) 
N5 0.0164(19) 0.0160(16) 0.0174(18) 0.0019(13) 0.0027(14) -0.0030(13) 
C5 0.030(3) 0.057(3) 0.082(4) 0.016(3) 0.015(3) 0.009(2) 
B5 0.024(3) 0.024(3) 0.062(4) 0.000(2) -0.002(3) 0.004(2) 
O6 0.057(2) 0.0273(16) 0.0282(18) -0.0011(13) 0.0139(17) -0.0116(14) 
N6 0.022(2) 0.0179(16) 0.0227(19) 0.0039(14) 0.0095(15) 0.0039(14) 
C6 0.040(4) 0.037(3) 0.118(5) 0.029(3) 0.024(4) 0.014(2) 
B6 0.019(3) 0.038(3) 0.033(3) 0.001(2) -0.008(2) -0.001(2) 
C7 0.175(9) 0.153(8) 0.158(9) -0.124(7) -0.110(7) 0.132(7) 
B7 0.018(3) 0.026(3) 0.040(3) -0.009(2) 0.005(2) -0.002(2) 
C8 0.096(5) 0.015(2) 0.084(5) -0.013(3) 0.046(4) 0.002(3) 
B8 0.016(3) 0.038(3) 0.038(3) 0.000(2) 0.010(2) -0.001(2) 
C9 0.070(4) 0.032(3) 0.050(3) -0.003(2) 0.012(3) -0.025(3) 
B9 0.017(3) 0.032(3) 0.039(3) -0.006(2) 0.001(2) 0.004(2) 
C10 0.061(4) 0.061(3) 0.053(4) -0.003(3) 0.022(3) -0.032(3) 
B10 0.028(3) 0.039(3) 0.020(3) 0.008(2) 0.010(2) -0.002(2) 
C11 0.020(3) 0.046(3) 0.054(3) 0.007(2) 0.011(2) 0.000(2) 
B11 0.027(3) 0.020(2) 0.038(3) 0.007(2) 0.010(2) -0.003(2) 
C12 0.045(3) 0.045(3) 0.046(3) 0.006(2) 0.013(3) 0.002(2) 
B12 0.016(3) 0.023(2) 0.023(3) -0.0037(19) 0.002(2) -0.0001(19) 
C13 0.061(4) 0.037(3) 0.030(3) 0.001(2) 0.028(3) 0.011(2) 
B13 0.021(3) 0.035(3) 0.019(3) 0.004(2) 0.004(2) -0.002(2) 
C14 0.058(3) 0.032(2) 0.034(3) 0.004(2) 0.019(3) 0.007(2) 
B14 0.014(3) 0.029(3) 0.043(3) 0.003(2) 0.011(2) 0.001(2) 
C15 0.052(4) 0.029(3) 0.054(3) -0.005(2) -0.022(3) -0.007(2) 
B15 0.033(3) 0.046(3) 0.026(3) -0.009(2) 0.017(3) -0.007(2) 
C16 0.034(3) 0.062(3) 0.066(4) 0.011(3) -0.005(3) 0.000(3) 
B16 0.034(3) 0.033(3) 0.028(3) 0.011(2) 0.012(2) -0.003(2) 
C17 0.022(3) 0.068(4) 0.082(5) 0.009(3) 0.011(3) -0.014(3) 
B17 0.021(3) 0.022(2) 0.035(3) -0.003(2) 0.009(2) -0.006(2) 
C18 0.033(3) 0.067(4) 0.093(5) 0.043(3) 0.035(3) 0.018(3) 
B18 0.024(3) 0.027(2) 0.033(3) -0.002(2) 0.013(2) -0.004(2) 
C19 0.073(4) 0.033(3) 0.037(3) 0.001(2) 0.036(3) -0.015(2) 
C20 0.065(4) 0.032(3) 0.030(3) -0.003(2) 0.018(3) -0.014(2) 
C21 0.059(4) 0.049(3) 0.024(3) 0.008(2) 0.007(3) 0.003(3) 
C22 0.055(4) 0.068(3) 0.035(3) -0.014(3) 0.007(3) -0.026(3) 
C23 0.031(3) 0.019(2) 0.015(2) -0.0060(16) 0.0019(19) 0.0022(17) 
C24 0.029(3) 0.029(2) 0.023(3) -0.0065(18) 0.000(2) 0.0028(18) 
C25 0.043(3) 0.048(3) 0.017(2) 0.001(2) -0.005(2) 0.008(2) 
C26 0.050(3) 0.051(3) 0.022(3) 0.006(2) 0.010(2) 0.005(2) 
C27 0.032(3) 0.047(3) 0.024(3) -0.004(2) 0.011(2) 0.002(2) 
C28 0.026(3) 0.023(2) 0.016(2) -0.0074(16) 0.0046(19) -0.0013(17) 
C29 0.023(2) 0.019(2) 0.025(2) -0.0066(17) 0.010(2) -0.0049(17) 
C30 0.027(3) 0.040(3) 0.031(3) -0.011(2) 0.010(2) 0.000(2) 
C31 0.021(2) 0.019(2) 0.028(3) -0.0013(17) 0.008(2) -0.0025(16) 
C32 0.015(2) 0.0200(19) 0.027(2) 0.0010(17) 0.0038(19) -0.0059(16) 
C33 0.018(2) 0.035(2) 0.029(3) 0.0042(19) 0.003(2) 0.0025(18) 
C34 0.027(3) 0.0141(18) 0.017(2) 0.0075(16) 0.0057(19) 0.0003(16) 
C35 0.031(3) 0.027(2) 0.020(2) 0.0071(18) 0.003(2) 0.0005(18) 
C36 0.047(3) 0.038(3) 0.020(3) -0.002(2) 0.000(2) 0.002(2) 
C37 0.062(4) 0.050(3) 0.025(3) -0.008(2) 0.012(3) 0.009(3) 
C38 0.037(3) 0.041(3) 0.029(3) 0.001(2) 0.013(2) 0.012(2) 
C39 0.029(3) 0.019(2) 0.020(2) 0.0039(16) 0.0088(19) 0.0024(17) 
C40 0.025(3) 0.0158(19) 0.038(3) 0.0051(18) 0.015(2) 0.0060(17) 
C41 0.026(3) 0.043(3) 0.045(3) 0.014(2) 0.017(2) 0.005(2) 
C42 0.016(2) 0.018(2) 0.046(3) 0.0017(19) 0.011(2) 0.0030(16) 
C43 0.022(3) 0.0165(19) 0.035(3) -0.0041(18) 0.008(2) 0.0010(17) 
C44 0.021(3) 0.037(2) 0.043(3) -0.012(2) 0.006(2) -0.0067(19) 

_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 C1 2.034(4) . ? 
Co1 C3 2.037(4) . ? 
Co1 C2 2.039(4) . ? 
Co1 C4 2.043(4) . ? 
Co1 B10 2.078(5) . ? 
Co1 B1 2.081(5) . ? 
Co1 B12 2.087(4) . ? 
Co1 B3 2.100(5) . ? 
Co1 B2 2.118(5) . ? 
Co1 B11 2.120(4) . ? 
Ni1 N5 1.857(3) . ? 
Ni1 N4 1.857(3) . ? 
Ni1 N6 1.857(3) . ? 
Ni1 N3 1.870(3) . ? 
K1 O5 2.730(3) . ? 
K1 O2 2.752(3) . ? 
K1 O3 2.781(3) . ? 
K1 O4 2.784(3) . ? 
K1 O6 2.841(3) . ? 
K1 O1 2.866(3) . ? 
K1 N1 2.993(4) . ? 
K1 N2 3.014(4) . ? 
K1 C7 3.513(8) . ? 
O1 C7 1.131(7) . ? 
O1 C6 1.405(6) . ? 
N1 C16 1.433(6) . ? 
N1 C17 1.467(6) . ? 
N1 C5 1.501(6) . ? 
C1 C2 1.617(5) . ? 
C1 B6 1.701(6) . ? 
C1 B1 1.707(6) . ? 
C1 B7 1.727(6) . ? 
B1 B5 1.776(7) . ? 
B1 B6 1.789(6) . ? 
B1 B2 1.801(7) . ? 
O2 C9 1.416(5) . ? 
O2 C8 1.417(5) . ? 
N2 C22 1.450(6) . ? 
N2 C10 1.458(5) . ? 
N2 C11 1.497(5) . ? 
C2 B8 1.693(6) . ? 
C2 B3 1.709(6) . ? 
C2 B7 1.726(6) . ? 
B2 B5 1.792(7) . ? 
B2 B4 1.794(7) . ? 
B2 B3 1.800(7) . ? 
O3 C12 1.391(5) . ? 
O3 C13 1.430(5) . ? 
N3 C43 1.343(5) . ? 
N3 C23 1.411(5) . ? 
C3 C4 1.606(5) . ? 
C3 B13 1.687(6) . ? 
C3 B12 1.706(5) . ? 
C3 B14 1.725(6) . ? 
B3 B4 1.787(7) . ? 
B3 B8 1.807(6) . ? 
O4 C14 1.402(5) . ? 
O4 C15 1.423(5) . ? 
N4 C29 1.333(5) . ? 
N4 C28 1.423(5) . ? 
C4 B15 1.692(6) . ? 
C4 B10 1.697(6) . ? 
C4 B14 1.720(6) . ? 
B4 B9 1.770(7) . ? 
B4 B8 1.771(7) . ? 
B4 B5 1.770(8) . ? 
O5 C18 1.405(5) . ? 
O5 C19 1.437(5) . ? 
N5 C32 1.344(5) . ? 
N5 C34 1.414(5) . ? 
C5 C6 1.490(6) . ? 
B5 B6 1.758(7) . ? 
B5 B9 1.771(7) . ? 
O6 C20 1.411(5) . ? 
O6 C21 1.432(5) . ? 
N6 C40 1.337(5) . ? 
N6 C39 1.432(5) . ? 
B6 B7 1.757(7) . ? 
B6 B9 1.765(7) . ? 
C7 C8 1.432(9) . ? 
B7 B8 1.754(7) . ? 
B7 B9 1.763(6) . ? 
B8 B9 1.767(7) . ? 
C9 C10 1.565(7) . ? 
B10 B16 1.780(7) . ? 
B10 B15 1.791(7) . ? 
B10 B11 1.819(7) . ? 
C11 C12 1.472(6) . ? 
B11 B17 1.782(7) . ? 
B11 B16 1.786(7) . ? 
B11 B12 1.790(6) . ? 
B12 B17 1.770(6) . ? 
B12 B13 1.790(6) . ? 
C13 C14 1.450(6) . ? 
B13 B14 1.756(6) . ? 
B13 B17 1.770(6) . ? 
B13 B18 1.773(7) . ? 
B14 B15 1.755(7) . ? 
B14 B18 1.764(6) . ? 
C15 C16 1.515(6) . ? 
B15 B18 1.769(7) . ? 
B15 B16 1.775(7) . ? 
B16 B17 1.776(7) . ? 
B16 B18 1.784(7) . ? 
C17 C18 1.466(7) . ? 
B17 B18 1.779(6) . ? 
C19 C20 1.462(6) . ? 
C21 C22 1.492(6) . ? 
C23 C24 1.383(5) . ? 
C23 C28 1.413(5) . ? 
C24 C25 1.381(6) . ? 
C25 C26 1.382(6) . ? 
C26 C27 1.383(6) . ? 
C27 C28 1.386(5) . ? 
C29 C31 1.400(5) . ? 
C29 C30 1.505(5) . ? 
C31 C32 1.397(5) . ? 
C32 C33 1.508(5) . ? 
C34 C35 1.394(5) . ? 
C34 C39 1.407(5) . ? 
C35 C36 1.381(6) . ? 
C36 C37 1.376(6) . ? 
C37 C38 1.388(6) . ? 
C38 C39 1.388(5) . ? 
C40 C42 1.404(5) . ? 
C40 C41 1.511(5) . ? 
C42 C43 1.393(5) . ? 
C43 C44 1.512(5) . ? 

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 
C1 Co1 C3 131.78(15) . . ? 
C1 Co1 C2 46.79(15) . . ? 
C3 Co1 C2 99.59(14) . . ? 
C1 Co1 C4 98.91(16) . . ? 
C3 Co1 C4 46.36(15) . . ? 
C2 Co1 C4 99.71(15) . . ? 
C1 Co1 B10 95.82(18) . . ? 
C3 Co1 B10 83.25(17) . . ? 
C2 Co1 B10 130.96(17) . . ? 
C4 Co1 B10 48.61(16) . . ? 
C1 Co1 B1 49.00(16) . . ? 
C3 Co1 B1 175.80(19) . . ? 
C2 Co1 B1 83.53(17) . . ? 
C4 Co1 B1 130.51(19) . . ? 
B10 Co1 B1 92.6(2) . . ? 
C1 Co1 B12 176.85(18) . . ? 
C3 Co1 B12 48.86(15) . . ? 
C2 Co1 B12 130.86(17) . . ? 
C4 Co1 B12 83.42(16) . . ? 
B10 Co1 B12 87.31(19) . . ? 
B1 Co1 B12 130.66(17) . . ? 
C1 Co1 B3 83.94(18) . . ? 
C3 Co1 B3 96.79(17) . . ? 
C2 Co1 B3 48.76(16) . . ? 
C4 Co1 B3 131.27(16) . . ? 
B10 Co1 B3 179.7(2) . . ? 
B1 Co1 B3 87.4(2) . . ? 
B12 Co1 B3 92.93(18) . . ? 
C1 Co1 B2 84.26(18) . . ? 
C3 Co1 B2 132.12(18) . . ? 
C2 Co1 B2 83.67(17) . . ? 
C4 Co1 B2 176.41(17) . . ? 
B10 Co1 B2 129.63(19) . . ? 
B1 Co1 B2 50.8(2) . . ? 
B12 Co1 B2 93.48(18) . . ? 
B3 Co1 B2 50.51(18) . . ? 
C1 Co1 B11 131.80(17) . . ? 
C3 Co1 B11 83.91(17) . . ? 
C2 Co1 B11 175.89(17) . . ? 
C4 Co1 B11 84.26(17) . . ? 
B10 Co1 B11 51.34(18) . . ? 
B1 Co1 B11 93.09(18) . . ? 
B12 Co1 B11 50.36(18) . . ? 
B3 Co1 B11 128.94(18) . . ? 
B2 Co1 B11 92.38(19) . . ? 
N5 Ni1 N4 94.02(13) . . ? 
N5 Ni1 N6 85.53(13) . . ? 
N4 Ni1 N6 179.54(14) . . ? 
N5 Ni1 N3 179.35(14) . . ? 
N4 Ni1 N3 85.52(13) . . ? 
N6 Ni1 N3 94.93(14) . . ? 
O5 K1 O2 121.34(11) . . ? 
O5 K1 O3 133.41(9) . . ? 
O2 K1 O3 100.06(10) . . ? 
O5 K1 O4 103.78(9) . . ? 
O2 K1 O4 125.89(10) . . ? 
O3 K1 O4 60.40(9) . . ? 
O5 K1 O6 60.30(9) . . ? 
O2 K1 O6 89.79(9) . . ? 
O3 K1 O6 103.13(9) . . ? 
O4 K1 O6 141.31(8) . . ? 
O5 K1 O1 98.87(12) . . ? 
O2 K1 O1 57.36(10) . . ? 
O3 K1 O1 122.60(13) . . ? 
O4 K1 O1 89.65(13) . . ? 
O6 K1 O1 125.87(14) . . ? 
O5 K1 N1 61.22(10) . . ? 
O2 K1 N1 116.42(10) . . ? 
O3 K1 N1 120.35(11) . . ? 
O4 K1 N1 60.02(10) . . ? 
O6 K1 N1 121.28(10) . . ? 
O1 K1 N1 59.67(10) . . ? 
O5 K1 N2 120.74(10) . . ? 
O2 K1 N2 60.13(10) . . ? 
O3 K1 N2 60.88(10) . . ? 
O4 K1 N2 120.91(10) . . ? 
O6 K1 N2 60.48(10) . . ? 
O1 K1 N2 116.81(10) . . ? 
N1 K1 N2 176.47(9) . . ? 
O5 K1 C7 101.9(2) . . ? 
O2 K1 C7 41.82(17) . . ? 
O3 K1 C7 124.1(2) . . ? 
O4 K1 C7 104.76(14) . . ? 
O6 K1 C7 112.79(15) . . ? 
O1 K1 C7 16.81(13) . . ? 
N1 K1 C7 74.60(17) . . ? 
N2 K1 C7 101.94(17) . . ? 
C7 O1 C6 123.1(5) . . ? 
C7 O1 K1 116.0(5) . . ? 
C6 O1 K1 118.8(3) . . ? 
C16 N1 C17 111.0(4) . . ? 
C16 N1 C5 109.9(4) . . ? 
C17 N1 C5 107.3(4) . . ? 
C16 N1 K1 111.3(3) . . ? 
C17 N1 K1 107.1(3) . . ? 
C5 N1 K1 110.1(3) . . ? 
C2 C1 B6 110.7(3) . . ? 
C2 C1 B1 111.3(3) . . ? 
B6 C1 B1 63.3(3) . . ? 
C2 C1 B7 62.0(2) . . ? 
B6 C1 B7 61.7(3) . . ? 
B1 C1 B7 114.8(3) . . ? 
C2 C1 Co1 66.76(19) . . ? 
B6 C1 Co1 124.5(3) . . ? 
B1 C1 Co1 66.9(2) . . ? 
B7 C1 Co1 124.9(3) . . ? 
C1 B1 B5 103.5(3) . . ? 
C1 B1 B6 58.2(2) . . ? 
B5 B1 B6 59.1(3) . . ? 
C1 B1 B2 105.1(3) . . ? 
B5 B1 B2 60.1(3) . . ? 
B6 B1 B2 107.7(4) . . ? 
C1 B1 Co1 64.0(2) . . ? 
B5 B1 Co1 118.1(3) . . ? 
B6 B1 Co1 117.3(3) . . ? 
B2 B1 Co1 65.7(2) . . ? 
C9 O2 C8 113.4(3) . . ? 
C9 O2 K1 123.7(2) . . ? 
C8 O2 K1 120.4(3) . . ? 
C22 N2 C10 112.5(4) . . ? 
C22 N2 C11 111.5(4) . . ? 
C10 N2 C11 108.4(4) . . ? 
C22 N2 K1 109.2(3) . . ? 
C10 N2 K1 108.6(3) . . ? 
C11 N2 K1 106.5(2) . . ? 
C1 C2 B8 111.5(3) . . ? 
C1 C2 B3 112.4(3) . . ? 
B8 C2 B3 64.2(3) . . ? 
C1 C2 B7 62.1(3) . . ? 
B8 C2 B7 61.7(3) . . ? 
B3 C2 B7 115.7(3) . . ? 
C1 C2 Co1 66.45(18) . . ? 
B8 C2 Co1 125.6(3) . . ? 
B3 C2 Co1 67.5(2) . . ? 
B7 C2 Co1 124.7(3) . . ? 
B5 B2 B4 59.2(3) . . ? 
B5 B2 B3 106.7(3) . . ? 
B4 B2 B3 59.6(3) . . ? 
B5 B2 B1 59.3(3) . . ? 
B4 B2 B1 106.3(3) . . ? 
B3 B2 B1 106.7(3) . . ? 
B5 B2 Co1 115.5(3) . . ? 
B4 B2 Co1 116.1(3) . . ? 
B3 B2 Co1 64.3(2) . . ? 
B1 B2 Co1 63.6(2) . . ? 
C12 O3 C13 114.5(3) . . ? 
C12 O3 K1 119.2(3) . . ? 
C13 O3 K1 114.3(2) . . ? 
C43 N3 C23 126.1(3) . . ? 
C43 N3 Ni1 123.5(3) . . ? 
C23 N3 Ni1 110.4(2) . . ? 
C4 C3 B13 111.4(3) . . ? 
C4 C3 B12 112.1(3) . . ? 
B13 C3 B12 63.7(2) . . ? 
C4 C3 B14 62.0(2) . . ? 
B13 C3 B14 62.0(3) . . ? 
B12 C3 B14 115.4(3) . . ? 
C4 C3 Co1 67.02(19) . . ? 
B13 C3 Co1 125.1(2) . . ? 
B12 C3 Co1 67.09(19) . . ? 
B14 C3 Co1 125.2(3) . . ? 
C2 B3 B4 102.6(3) . . ? 
C2 B3 B2 104.4(3) . . ? 
B4 B3 B2 60.0(3) . . ? 
C2 B3 B8 57.5(2) . . ? 
B4 B3 B8 59.0(3) . . ? 
B2 B3 B8 107.4(3) . . ? 
C2 B3 Co1 63.7(2) . . ? 
B4 B3 Co1 117.3(3) . . ? 
B2 B3 Co1 65.2(2) . . ? 
B8 B3 Co1 116.3(3) . . ? 
C14 O4 C15 111.7(3) . . ? 
C14 O4 K1 115.0(2) . . ? 
C15 O4 K1 113.7(3) . . ? 
C29 N4 C28 125.5(3) . . ? 
C29 N4 Ni1 124.4(3) . . ? 
C28 N4 Ni1 109.9(2) . . ? 
C3 C4 B15 111.4(3) . . ? 
C3 C4 B10 111.7(3) . . ? 
B15 C4 B10 63.8(3) . . ? 
C3 C4 B14 62.4(3) . . ? 
B15 C4 B14 61.9(3) . . ? 
B10 C4 B14 115.5(3) . . ? 
C3 C4 Co1 66.62(18) . . ? 
B15 C4 Co1 124.8(3) . . ? 
B10 C4 Co1 66.8(2) . . ? 
B14 C4 Co1 125.1(3) . . ? 
B9 B4 B8 59.9(3) . . ? 
B9 B4 B5 60.0(3) . . ? 
B8 B4 B5 107.5(4) . . ? 
B9 B4 B3 109.4(3) . . ? 
B8 B4 B3 61.0(3) . . ? 
B5 B4 B3 108.2(4) . . ? 
B9 B4 B2 109.5(4) . . ? 
B8 B4 B2 109.3(3) . . ? 
B5 B4 B2 60.4(3) . . ? 
B3 B4 B2 60.3(3) . . ? 
C18 O5 C19 115.2(4) . . ? 
C18 O5 K1 120.6(3) . . ? 
C19 O5 K1 118.1(3) . . ? 
C32 N5 C34 124.9(3) . . ? 
C32 N5 Ni1 124.4(3) . . ? 
C34 N5 Ni1 110.5(2) . . ? 
C6 C5 N1 111.6(4) . . ? 
B6 B5 B4 107.8(3) . . ? 
B6 B5 B9 60.0(3) . . ? 
B4 B5 B9 60.0(3) . . ? 
B6 B5 B1 60.8(3) . . ? 
B4 B5 B1 108.4(3) . . ? 
B9 B5 B1 109.3(3) . . ? 
B6 B5 B2 109.5(3) . . ? 
B4 B5 B2 60.5(3) . . ? 
B9 B5 B2 109.6(4) . . ? 
B1 B5 B2 60.6(3) . . ? 
C20 O6 C21 111.5(3) . . ? 
C20 O6 K1 110.1(2) . . ? 
C21 O6 K1 113.2(2) . . ? 
C40 N6 C39 125.3(3) . . ? 
C40 N6 Ni1 124.2(3) . . ? 
C39 N6 Ni1 110.4(2) . . ? 
O1 C6 C5 111.5(4) . . ? 
C1 B6 B7 59.9(3) . . ? 
C1 B6 B5 104.6(3) . . ? 
B7 B6 B5 108.6(4) . . ? 
C1 B6 B9 105.5(3) . . ? 
B7 B6 B9 60.1(3) . . ? 
B5 B6 B9 60.4(3) . . ? 
C1 B6 B1 58.5(2) . . ? 
B7 B6 B1 109.3(3) . . ? 
B5 B6 B1 60.1(3) . . ? 
B9 B6 B1 108.9(4) . . ? 
O1 C7 C8 129.7(6) . . ? 
O1 C7 K1 47.1(4) . . ? 
C8 C7 K1 85.1(3) . . ? 
C2 B7 C1 55.8(2) . . ? 
C2 B7 B8 58.2(3) . . ? 
C1 B7 B8 103.7(3) . . ? 
C2 B7 B6 103.2(3) . . ? 
C1 B7 B6 58.5(3) . . ? 
B8 B7 B6 107.9(3) . . ? 
C2 B7 B9 104.1(3) . . ? 
C1 B7 B9 104.5(3) . . ? 
B8 B7 B9 60.3(3) . . ? 
B6 B7 B9 60.2(3) . . ? 
O2 C8 C7 110.8(4) . . ? 
C2 B8 B7 60.1(3) . . ? 
C2 B8 B9 105.3(3) . . ? 
B7 B8 B9 60.1(3) . . ? 
C2 B8 B4 104.0(3) . . ? 
B7 B8 B4 108.3(4) . . ? 
B9 B8 B4 60.0(3) . . ? 
C2 B8 B3 58.4(2) . . ? 
B7 B8 B3 109.5(3) . . ? 
B9 B8 B3 108.7(3) . . ? 
B4 B8 B3 59.9(3) . . ? 
O2 C9 C10 108.5(4) . . ? 
B7 B9 B6 59.7(3) . . ? 
B7 B9 B8 59.6(3) . . ? 
B6 B9 B8 106.9(3) . . ? 
B7 B9 B4 108.0(3) . . ? 
B6 B9 B4 107.4(4) . . ? 
B8 B9 B4 60.1(3) . . ? 
B7 B9 B5 107.7(3) . . ? 
B6 B9 B5 59.6(3) . . ? 
B8 B9 B5 107.6(3) . . ? 
B4 B9 B5 60.0(3) . . ? 
N2 C10 C9 112.5(4) . . ? 
C4 B10 B16 103.6(3) . . ? 
C4 B10 B15 58.0(3) . . ? 
B16 B10 B15 59.6(3) . . ? 
C4 B10 B11 105.2(3) . . ? 
B16 B10 B11 59.5(3) . . ? 
B15 B10 B11 107.7(3) . . ? 
C4 B10 Co1 64.6(2) . . ? 
B16 B10 Co1 117.7(3) . . ? 
B15 B10 Co1 117.6(3) . . ? 
B11 B10 Co1 65.5(2) . . ? 
C12 C11 N2 115.0(4) . . ? 
B17 B11 B16 59.7(3) . . ? 
B17 B11 B12 59.4(3) . . ? 
B16 B11 B12 106.6(3) . . ? 
B17 B11 B10 106.1(3) . . ? 
B16 B11 B10 59.2(3) . . ? 
B12 B11 B10 105.6(3) . . ? 
B17 B11 Co1 115.8(3) . . ? 
B16 B11 Co1 115.3(3) . . ? 
B12 B11 Co1 63.86(19) . . ? 
B10 B11 Co1 63.1(2) . . ? 
O3 C12 C11 110.4(4) . . ? 
C3 B12 B17 103.4(3) . . ? 
C3 B12 B11 105.3(3) . . ? 
B17 B12 B11 60.1(3) . . ? 
C3 B12 B13 57.6(2) . . ? 
B17 B12 B13 59.6(2) . . ? 
B11 B12 B13 108.3(3) . . ? 
C3 B12 Co1 64.06(19) . . ? 
B17 B12 Co1 118.0(3) . . ? 
B11 B12 Co1 65.8(2) . . ? 
B13 B12 Co1 117.0(3) . . ? 
O3 C13 C14 110.7(4) . . ? 
C3 B13 B14 60.1(2) . . ? 
C3 B13 B17 104.2(3) . . ? 
B14 B13 B17 108.5(3) . . ? 
C3 B13 B18 105.3(3) . . ? 
B14 B13 B18 60.0(3) . . ? 
B17 B13 B18 60.3(3) . . ? 
C3 B13 B12 58.7(2) . . ? 
B14 B13 B12 109.7(3) . . ? 
B17 B13 B12 59.6(2) . . ? 
B18 B13 B12 108.5(3) . . ? 
O4 C14 C13 109.7(3) . . ? 
C4 B14 C3 55.6(2) . . ? 
C4 B14 B15 58.3(3) . . ? 
C3 B14 B15 103.1(3) . . ? 
C4 B14 B13 103.1(3) . . ? 
C3 B14 B13 58.0(2) . . ? 
B15 B14 B13 107.9(3) . . ? 
C4 B14 B18 104.2(3) . . ? 
C3 B14 B18 104.1(3) . . ? 
B15 B14 B18 60.3(3) . . ? 
B13 B14 B18 60.5(3) . . ? 
O4 C15 C16 108.5(3) . . ? 
C4 B15 B14 59.8(3) . . ? 
C4 B15 B18 105.2(3) . . ? 
B14 B15 B18 60.1(3) . . ? 
C4 B15 B16 104.0(3) . . ? 
B14 B15 B16 108.6(3) . . ? 
B18 B15 B16 60.4(3) . . ? 
C4 B15 B10 58.2(2) . . ? 
B14 B15 B10 109.2(3) . . ? 
B18 B15 B10 108.8(3) . . ? 
B16 B15 B10 59.9(3) . . ? 
N1 C16 C15 111.8(4) . . ? 
B15 B16 B17 107.3(3) . . ? 
B15 B16 B10 60.5(3) . . ? 
B17 B16 B10 108.1(3) . . ? 
B15 B16 B18 59.6(3) . . ? 
B17 B16 B18 60.0(3) . . ? 
B10 B16 B18 108.6(3) . . ? 
B15 B16 B11 109.9(3) . . ? 
B17 B16 B11 60.0(3) . . ? 
B10 B16 B11 61.3(3) . . ? 
B18 B16 B11 109.4(3) . . ? 
C18 C17 N1 116.9(4) . . ? 
B12 B17 B13 60.8(2) . . ? 
B12 B17 B16 108.0(3) . . ? 
B13 B17 B16 107.6(3) . . ? 
B12 B17 B18 109.2(3) . . ? 
B13 B17 B18 60.0(3) . . ? 
B16 B17 B18 60.2(3) . . ? 
B12 B17 B11 60.5(2) . . ? 
B13 B17 B11 109.5(3) . . ? 
B16 B17 B11 60.3(3) . . ? 
B18 B17 B11 109.9(3) . . ? 
O5 C18 C17 111.1(4) . . ? 
B14 B18 B15 59.6(3) . . ? 
B14 B18 B13 59.5(3) . . ? 
B15 B18 B13 106.6(3) . . ? 
B14 B18 B17 107.8(3) . . ? 
B15 B18 B17 107.4(3) . . ? 
B13 B18 B17 59.8(3) . . ? 
B14 B18 B16 107.8(3) . . ? 
B15 B18 B16 60.0(3) . . ? 
B13 B18 B16 107.1(3) . . ? 
B17 B18 B16 59.8(3) . . ? 
O5 C19 C20 109.3(4) . . ? 
O6 C20 C19 109.4(4) . . ? 
O6 C21 C22 108.4(4) . . ? 
N2 C22 C21 114.9(4) . . ? 
C24 C23 N3 127.9(4) . . ? 
C24 C23 C28 118.5(4) . . ? 
N3 C23 C28 113.0(3) . . ? 
C25 C24 C23 121.1(4) . . ? 
C24 C25 C26 120.3(4) . . ? 
C25 C26 C27 119.6(4) . . ? 
C26 C27 C28 120.7(4) . . ? 
C27 C28 C23 119.8(4) . . ? 
C27 C28 N4 126.1(4) . . ? 
C23 C28 N4 113.4(3) . . ? 
N4 C29 C31 121.1(4) . . ? 
N4 C29 C30 122.2(3) . . ? 
C31 C29 C30 116.6(4) . . ? 
C32 C31 C29 126.8(4) . . ? 
N5 C32 C31 120.6(3) . . ? 
N5 C32 C33 121.7(3) . . ? 
C31 C32 C33 117.5(3) . . ? 
C35 C34 C39 119.6(4) . . ? 
C35 C34 N5 126.4(4) . . ? 
C39 C34 N5 113.4(3) . . ? 
C36 C35 C34 119.9(4) . . ? 
C37 C36 C35 120.5(4) . . ? 
C36 C37 C38 120.4(4) . . ? 
C37 C38 C39 119.9(4) . . ? 
C38 C39 C34 119.6(4) . . ? 
C38 C39 N6 127.1(4) . . ? 
C34 C39 N6 112.7(3) . . ? 
N6 C40 C42 120.6(4) . . ? 
N6 C40 C41 121.8(4) . . ? 
C42 C40 C41 117.5(4) . . ? 
C43 C42 C40 127.5(4) . . ? 
N3 C43 C42 121.3(4) . . ? 
N3 C43 C44 122.2(4) . . ? 
C42 C43 C44 116.3(4) . . ? 

_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.793 
_refine_diff_density_min   -0.814 
_refine_diff_density_rms    0.084