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

data_c:\

_database_code_CSD	172615


_audit_creation_method            SHELXL-97 

_journal_coden_Cambridge      182

loop_
_publ_author_name
_publ_author_address
' Nino Malic '
;
School of Chemistry
Monash University
Clayton 3800
Victoria 
AUSTRALIA
;
' Peter J. Nichols '
;
School of Chemistry
Monash University
Clayton 3800
Victoria 
AUSTRALIA
;
' Colin L. Raston'
;
School of Chemistry
University of Leeds
Leeds LS2 9JT
UK
;

_publ_contact_author_name             'Prof Colin Raston '
_publ_contact_author_address 
;
School of Chemistry
University of Leeds
University of Leeds
Leeds
West Yorkshire
LS2 9JT
UNITED KINGDOM
;

_publ_contact_author_email            ' c.l.raston@chem.leeds.ac.uk '
_publ_contact_author_fax              ' 44-113-233 6401 '

_journal_name_full               'Chemical Communications'

_publ_section_title		
;
Ni(II) N4-macrocycle grafted crown ether: cesium cobalt(III)
bis(dicarbollide) coordination polymer
;

_chemical_name_systematic 
; 
?
; 
_chemical_name_common             
;
{cesium (cyclic hexaethylether Ni(TMTAA) diester)}{cobalt(III) 
bis(dicarbollide}{dichloromethane}{toluene}
;

_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C48 H76 B18 Cl2 Co Cs N4 Ni O9' 
_chemical_formula_weight          1369.16 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Co'  'Co'   0.3494   0.9721 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cs'  'Cs'  -0.3680   2.1192 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 

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

_cell_length_a                    12.067(2) 
_cell_length_b                    17.667(4) 
_cell_length_c                    29.266(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6239(2) 
_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        prismatic
_exptl_crystal_colour             'dark green' 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.458 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2792 
_exptl_absorpt_coefficient_mu     1.283 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8309 
_exptl_absorpt_correction_T_max   0.9156 
_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        'Phi and Omega scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             57742 
_diffrn_reflns_av_R_equivalents   0.0979 
_diffrn_reflns_av_sigmaI/netI     0.1265 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        39 
_diffrn_reflns_theta_min          2.41 
_diffrn_reflns_theta_max          28.30 
_reflns_number_total              14823 
_reflns_number_gt                 9735 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Collect (Enraf-Nonius)'
_computing_cell_refinement        DENZO 
_computing_data_reduction         DENZO 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     X-Seed
_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^)+(0.0719P)^2^+2.3290P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.003(18) 
_refine_ls_number_reflns          14823 
_refine_ls_number_parameters      850 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1200 
_refine_ls_R_factor_gt            0.0629 
_refine_ls_wR_factor_ref          0.1490 
_refine_ls_wR_factor_gt           0.1308 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.826 
_refine_ls_shift/su_mean          0.016 

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 
Cs1 Cs 0.48202(3) 1.37030(3) 0.675826(14) 0.03294(12) Uani 1 1 d . . . 
Co1 Co 0.48878(6) 1.62958(4) 0.53891(2) 0.01429(16) Uani 1 1 d . . . 
Ni1 Ni 0.00000(6) 1.07729(4) 0.71587(2) 0.01550(16) Uani 1 1 d . . . 
O1 O 0.4121(4) 1.0103(3) 0.69245(19) 0.0410(14) Uani 1 1 d . . . 
C18 C 0.2054(5) 1.0420(3) 0.7591(2) 0.0166(13) Uani 1 1 d . . . 
C23 C 0.3485(5) 0.9674(4) 0.7198(2) 0.0241(15) Uani 1 1 d . . . 
B16 B 0.4977(6) 1.8044(4) 0.5793(3) 0.0265(16) Uani 1 1 d . . . 
B18 B 0.3732(6) 1.8338(4) 0.5537(3) 0.0229(17) Uani 1 1 d . . . 
C17 C 0.2317(5) 0.9958(3) 0.7208(2) 0.0204(14) Uani 1 1 d . . . 
C16 C 0.1599(5) 0.9702(3) 0.6865(2) 0.0193(14) Uani 1 1 d . . . 
O8 O 0.3833(4) 0.9114(3) 0.73932(18) 0.0393(13) Uani 1 1 d . . . 
C21 C 0.2071(6) 0.9201(4) 0.6499(2) 0.0338(17) Uani 1 1 d . . . 
H21A H 0.2133 0.8683 0.6615 0.051 Uiso 1 1 calc R . . 
H21B H 0.2806 0.9387 0.6411 0.051 Uiso 1 1 calc R . . 
H21C H 0.1581 0.9208 0.6232 0.051 Uiso 1 1 calc R . . 
B14 B 0.2843(7) 1.7537(5) 0.5487(3) 0.0228(17) Uani 1 1 d . . . 
B6 B 0.6177(6) 1.4779(4) 0.5776(3) 0.0212(16) Uani 1 1 d . . . 
B15 B 0.3681(6) 1.7653(5) 0.5978(3) 0.0255(18) Uani 1 1 d . . . 
B9 B 0.6111(7) 1.4277(5) 0.5252(3) 0.0262(18) Uani 1 1 d . . . 
B4 B 0.4861(7) 1.4556(4) 0.4976(2) 0.0232(16) Uani 1 1 d . . . 
B5 B 0.4883(7) 1.4456(4) 0.5569(2) 0.0250(16) Uani 1 1 d . . . 
B8 B 0.6161(7) 1.4917(4) 0.4800(3) 0.0261(18) Uani 1 1 d . . . 
B13 B 0.3604(6) 1.7841(4) 0.5015(3) 0.0186(16) Uani 1 1 d . . . 
C22 C 0.2957(5) 1.0576(4) 0.7936(2) 0.0261(15) Uani 1 1 d . . . 
H22A H 0.2795 1.1049 0.8097 0.039 Uiso 1 1 calc R . . 
H22B H 0.3670 1.0621 0.7778 0.039 Uiso 1 1 calc R . . 
H22C H 0.2992 1.0159 0.8156 0.039 Uiso 1 1 calc R . . 
B7 B 0.6967(6) 1.5059(5) 0.5298(3) 0.0236(18) Uani 1 1 d . . . 
B2 B 0.4982(6) 1.5364(4) 0.5836(2) 0.0203(15) Uani 1 1 d . . . 
N3 N -0.1016(4) 1.0844(3) 0.66843(17) 0.0186(11) Uani 1 1 d . . . 
C38 C 0.5031(6) 1.5500(3) 0.4889(2) 0.0212(13) Uani 1 1 d . . . 
C37 C 0.6213(5) 1.5797(4) 0.5074(2) 0.0205(14) Uani 1 1 d . . . 
O7 O -0.0945(4) 1.3198(2) 0.63343(16) 0.0265(11) Uani 1 1 d . . . 
O2 O 0.5683(4) 1.0783(3) 0.75149(19) 0.0457(14) Uani 1 1 d . . . 
C15 C -0.0286(5) 0.9614(3) 0.65658(19) 0.0177(13) Uani 1 1 d . . . 
C13 C -0.1269(6) 0.8630(4) 0.6169(2) 0.0307(17) Uani 1 1 d . . . 
H13 H -0.1317 0.8121 0.6066 0.037 Uiso 1 1 calc R . . 
C5 C -0.0832(5) 1.1954(3) 0.8278(2) 0.0215(14) Uani 1 1 d . . . 
H5 H -0.1449 1.2270 0.8213 0.026 Uiso 1 1 calc R . . 
C8 C -0.1369(5) 1.2155(3) 0.6781(2) 0.0214(14) Uani 1 1 d . . . 
C6 C -0.0233(5) 1.1615(3) 0.79234(19) 0.0167(13) Uani 1 1 d . . . 
B17 B 0.4923(6) 1.8170(4) 0.5199(3) 0.0254(16) Uani 1 1 d . . . 
C14 C -0.0353(6) 0.8865(4) 0.6416(2) 0.0289(17) Uani 1 1 d . . . 
H14 H 0.0227 0.8519 0.6483 0.035 Uiso 1 1 calc R . . 
C26 C 0.6270(6) 1.1400(4) 0.7695(3) 0.044(2) Uani 1 1 d . . . 
H26A H 0.7072 1.1290 0.7669 0.053 Uiso 1 1 calc R . . 
H26B H 0.6093 1.1440 0.8024 0.053 Uiso 1 1 calc R . . 
C36 C -0.1776(5) 1.2875(4) 0.6567(2) 0.0251(15) Uani 1 1 d . . . 
N2 N -0.0519(4) 1.1645(3) 0.74515(17) 0.0160(11) Uani 1 1 d . . . 
C10 C -0.1145(5) 1.0118(4) 0.6466(2) 0.0204(14) Uani 1 1 d . . . 
N4 N 0.0536(4) 0.9916(3) 0.68549(16) 0.0173(11) Uani 1 1 d . . . 
C20 C -0.2007(6) 1.1526(4) 0.6070(2) 0.0312(17) Uani 1 1 d . . . 
H20A H -0.1680 1.1142 0.5869 0.047 Uiso 1 1 calc R . . 
H20B H -0.1896 1.2029 0.5937 0.047 Uiso 1 1 calc R . . 
H20C H -0.2802 1.1429 0.6104 0.047 Uiso 1 1 calc R . . 
B12 B 0.4843(7) 1.7050(4) 0.5930(2) 0.0217(16) Uani 1 1 d . . . 
N1 N 0.1049(4) 1.0722(3) 0.76281(17) 0.0181(11) Uani 1 1 d . . . 
C40 C 0.4726(5) 1.7252(3) 0.5001(2) 0.0173(13) Uani 1 1 d . . . 
C7 C -0.0962(5) 1.2233(4) 0.7242(2) 0.0201(14) Uani 1 1 d . . . 
C2 C 0.0927(5) 1.0980(3) 0.8477(2) 0.0190(14) Uani 1 1 d . . . 
H2 H 0.1515 1.0641 0.8547 0.023 Uiso 1 1 calc R . . 
C11 C -0.2067(6) 0.9862(4) 0.6227(2) 0.0285(16) Uani 1 1 d . . . 
H11 H -0.2670 1.0194 0.6171 0.034 Uiso 1 1 calc R . . 
C1 C 0.0642(5) 1.1110(3) 0.8020(2) 0.0159(13) Uani 1 1 d . . . 
C9 C -0.1453(5) 1.1491(3) 0.6536(2) 0.0173(14) Uani 1 1 d . . . 
C12 C -0.2110(6) 0.9130(4) 0.6071(2) 0.0317(18) Uani 1 1 d . . . 
H12 H -0.2725 0.8967 0.5894 0.038 Uiso 1 1 calc R . . 
B1 B 0.4145(7) 1.5235(4) 0.5327(3) 0.0222(17) Uani 1 1 d . . . 
C39 C 0.5491(5) 1.7368(3) 0.5445(2) 0.0211(14) Uani 1 1 d . . . 
C25 C 0.5900(6) 1.0662(5) 0.7054(3) 0.049(2) Uani 1 1 d . . . 
H25A H 0.6709 1.0614 0.7005 0.059 Uiso 1 1 calc R . . 
H25B H 0.5631 1.1098 0.6873 0.059 Uiso 1 1 calc R . . 
B10 B 0.3482(6) 1.6854(4) 0.5136(2) 0.0179(16) Uani 1 1 d . . . 
B11 B 0.3488(6) 1.6733(4) 0.5748(2) 0.0198(16) Uani 1 1 d . . . 
C24 C 0.5323(6) 0.9948(5) 0.6899(3) 0.046(2) Uani 1 1 d . . . 
H24A H 0.5541 0.9821 0.6582 0.055 Uiso 1 1 calc R . . 
H24B H 0.5522 0.9519 0.7101 0.055 Uiso 1 1 calc R . . 
B3 B 0.6285(6) 1.5750(4) 0.5658(2) 0.0197(16) Uani 1 1 d . . . 
C3 C 0.0362(5) 1.1339(4) 0.8829(2) 0.0255(15) Uani 1 1 d . . . 
H3 H 0.0573 1.1254 0.9137 0.031 Uiso 1 1 calc R . . 
O6 O 0.0524(4) 1.4434(3) 0.62945(16) 0.0325(12) Uani 1 1 d . . . 
C34 C -0.0132(6) 1.4213(4) 0.5921(2) 0.0327(16) Uani 1 1 d . . . 
H34A H 0.0255 1.3821 0.5740 0.039 Uiso 1 1 calc R . . 
H34B H -0.0282 1.4652 0.5721 0.039 Uiso 1 1 calc R . . 
C4 C -0.0511(5) 1.1822(4) 0.8729(2) 0.0253(16) Uani 1 1 d . . . 
H4 H -0.0895 1.2066 0.8971 0.030 Uiso 1 1 calc R . . 
C19 C -0.1000(5) 1.3009(4) 0.7450(2) 0.0266(16) Uani 1 1 d . . . 
H19A H -0.1765 1.3131 0.7535 0.040 Uiso 1 1 calc R . . 
H19B H -0.0731 1.3381 0.7227 0.040 Uiso 1 1 calc R . . 
H19C H -0.0530 1.3022 0.7723 0.040 Uiso 1 1 calc R . . 
C30 C 0.1960(6) 1.3553(5) 0.7467(3) 0.044(2) Uani 1 1 d . . . 
H30A H 0.1527 1.3529 0.7755 0.053 Uiso 1 1 calc R . . 
H30B H 0.1656 1.3173 0.7252 0.053 Uiso 1 1 calc R . . 
C33 C 0.1576(6) 1.4723(4) 0.6154(3) 0.0377(19) Uani 1 1 d . . . 
H33A H 0.1475 1.5150 0.5940 0.045 Uiso 1 1 calc R . . 
H33B H 0.2008 1.4322 0.5998 0.045 Uiso 1 1 calc R . . 
C35 C -0.1189(6) 1.3905(4) 0.6107(3) 0.0297(17) Uani 1 1 d . . . 
H35A H -0.1519 1.4269 0.6325 0.036 Uiso 1 1 calc R . . 
H35B H -0.1724 1.3820 0.5855 0.036 Uiso 1 1 calc R . . 
C31 C 0.1879(6) 1.4348(4) 0.7259(2) 0.0361(18) Uani 1 1 d . . . 
H31A H 0.1094 1.4474 0.7197 0.043 Uiso 1 1 calc R . . 
H31B H 0.2178 1.4726 0.7476 0.043 Uiso 1 1 calc R . . 
O3 O 0.4917(4) 1.2352(2) 0.74370(14) 0.0318(10) Uani 1 1 d . . . 
O5 O 0.2473(4) 1.4368(3) 0.68596(17) 0.0361(13) Uani 1 1 d . . . 
O4 O 0.3094(4) 1.3398(3) 0.75568(15) 0.0322(12) Uani 1 1 d . . . 
O9 O -0.2695(4) 1.3127(3) 0.65840(18) 0.0403(13) Uani 1 1 d . . . 
C46 C 0.0147(9) 1.4623(4) 0.4625(3) 0.056(2) Uani 1 1 d . . . 
H46 H -0.0122 1.5096 0.4518 0.068 Uiso 1 1 calc R . . 
C32 C 0.2162(6) 1.4979(4) 0.6563(3) 0.042(2) Uani 1 1 d . . . 
H32A H 0.2836 1.5257 0.6470 0.050 Uiso 1 1 calc R . . 
H32B H 0.1681 1.5334 0.6734 0.050 Uiso 1 1 calc R . . 
C42 C -0.0221(9) 1.3294(5) 0.4766(3) 0.058(3) Uani 1 1 d . . . 
C29 C 0.3200(7) 1.2681(4) 0.7784(3) 0.043(2) Uani 1 1 d . . . 
H29A H 0.2846 1.2282 0.7597 0.051 Uiso 1 1 calc R . . 
H29B H 0.2813 1.2701 0.8082 0.051 Uiso 1 1 calc R . . 
C28 C 0.4376(6) 1.2493(4) 0.7857(3) 0.0366(18) Uani 1 1 d . . . 
H28A H 0.4747 1.2918 0.8015 0.044 Uiso 1 1 calc R . . 
H28B H 0.4432 1.2040 0.8054 0.044 Uiso 1 1 calc R . . 
C27 C 0.6057(6) 1.2145(5) 0.7481(3) 0.045(2) Uani 1 1 d . . . 
H27A H 0.6437 1.2538 0.7665 0.054 Uiso 1 1 calc R . . 
H27B H 0.6397 1.2147 0.7174 0.054 Uiso 1 1 calc R . . 
C43 C 0.0931(8) 1.3216(5) 0.4901(3) 0.052(2) Uani 1 1 d . . . 
H43 H 0.1234 1.2741 0.4988 0.062 Uiso 1 1 calc R . . 
C47 C -0.0575(9) 1.4001(6) 0.4631(4) 0.076(3) Uani 1 1 d . . . 
H47 H -0.1324 1.4069 0.4540 0.091 Uiso 1 1 calc R . . 
C45 C 0.1192(8) 1.4575(6) 0.4764(3) 0.056(3) Uani 1 1 d . . . 
H45 H 0.1665 1.5004 0.4774 0.067 Uiso 1 1 calc R . . 
C44 C 0.1553(8) 1.3860(6) 0.4895(3) 0.060(3) Uani 1 1 d . . . 
H44 H 0.2304 1.3815 0.4988 0.071 Uiso 1 1 calc R . . 
C48 C -0.0968(11) 1.2640(6) 0.4817(5) 0.101(5) Uani 1 1 d . . . 
H48A H -0.1665 1.2806 0.4957 0.151 Uiso 1 1 calc R . . 
H48B H -0.0616 1.2259 0.5012 0.151 Uiso 1 1 calc R . . 
H48C H -0.1120 1.2421 0.4516 0.151 Uiso 1 1 calc R . . 
Cl1 Cl 0.1087(5) 1.1866(4) 0.59270(19) 0.181(2) Uani 1 1 d . . . 
Cl2 Cl 0.2718(4) 1.2012(5) 0.6562(3) 0.213(3) Uani 1 1 d . . . 
C41 C 0.227(4) 1.2478(12) 0.6277(6) 0.49(4) Uani 1 1 d . . . 
H41A H 0.2827 1.2683 0.6064 0.583 Uiso 1 1 calc R . . 
H41B H 0.1917 1.2905 0.6442 0.583 Uiso 1 1 calc R . . 
H6 H 0.311(6) 1.652(3) 0.490(2) 0.029(19) Uiso 1 1 d . . . 
H7 H 0.290(4) 1.634(3) 0.5993(18) 0.011(14) Uiso 1 1 d . . . 
H8 H 0.693(4) 1.616(3) 0.5810(18) 0.005(13) Uiso 1 1 d . . . 
H9 H 0.311(4) 1.888(3) 0.5536(17) 0.006(13) Uiso 1 1 d . . . 
H1 H 0.669(4) 1.606(3) 0.4861(18) 0.000(13) Uiso 1 1 d . . . 
H10 H 0.777(5) 1.509(3) 0.5273(17) 0.000(13) Uiso 1 1 d . . . 
H19 H 0.479(6) 1.578(3) 0.458(2) 0.042(19) Uiso 1 1 d . . . 
H20 H 0.539(5) 1.680(3) 0.6256(18) 0.015(15) Uiso 1 1 d . . . 
H21 H 0.643(6) 1.384(4) 0.518(2) 0.04(2) Uiso 1 1 d . . . 
H22 H 0.327(4) 1.800(3) 0.4693(18) 0.000(13) Uiso 1 1 d . . . 
H23 H 0.508(8) 1.721(4) 0.473(3) 0.06(2) Uiso 1 1 d . . . 
H25 H 0.670(9) 1.475(5) 0.455(4) 0.09(3) Uiso 1 1 d . . . 
H29 H 0.618(7) 1.446(5) 0.607(3) 0.07(3) Uiso 1 1 d . . . 
H34 H 0.463(5) 1.539(3) 0.614(2) 0.017(16) Uiso 1 1 d . . . 
H35 H 0.632(5) 1.731(3) 0.5391(18) 0.001(13) Uiso 1 1 d . . . 
H48 H 0.330(7) 1.773(4) 0.624(3) 0.05(2) Uiso 1 1 d . . . 
H62 H 0.551(6) 1.840(4) 0.603(2) 0.04(2) Uiso 1 1 d . . . 
H69 H 0.449(7) 1.410(4) 0.566(3) 0.05(3) Uiso 1 1 d . . . 
H80 H 0.555(6) 1.848(3) 0.497(2) 0.036(19) Uiso 1 1 d . . . 
H87 H 0.220(5) 1.747(3) 0.5474(18) 0.000(14) Uiso 1 1 d . . . 
H15 H 0.309(4) 1.522(3) 0.5289(18) 0.000(13) Uiso 1 1 d . . . 
H37 H 0.431(6) 1.423(4) 0.471(2) 0.04(2) Uiso 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Cs1 0.0215(2) 0.0470(3) 0.0303(2) 0.01254(19) 0.00240(18) 0.0016(2) 
Co1 0.0106(4) 0.0174(4) 0.0148(3) 0.0020(3) -0.0005(3) 0.0013(4) 
Ni1 0.0139(4) 0.0186(4) 0.0140(3) -0.0032(3) 0.0013(3) 0.0019(3) 
O1 0.018(3) 0.055(3) 0.050(3) -0.002(3) 0.010(2) 0.009(2) 
C18 0.021(3) 0.012(3) 0.017(3) 0.005(3) -0.001(3) -0.003(3) 
C23 0.019(3) 0.030(4) 0.022(4) -0.009(3) -0.002(3) 0.007(3) 
B16 0.017(4) 0.024(4) 0.039(4) -0.013(3) 0.002(4) 0.004(3) 
B18 0.012(4) 0.028(4) 0.028(4) 0.001(3) 0.009(3) -0.006(3) 
C17 0.018(3) 0.023(4) 0.020(3) 0.005(3) 0.004(3) 0.008(3) 
C16 0.026(3) 0.012(3) 0.020(3) 0.002(3) 0.003(3) 0.008(3) 
O8 0.031(3) 0.040(3) 0.046(3) 0.006(3) 0.002(2) 0.016(2) 
C21 0.028(4) 0.043(5) 0.031(4) -0.013(4) 0.004(3) 0.011(4) 
B14 0.012(4) 0.035(5) 0.021(4) 0.012(3) 0.003(3) 0.003(3) 
B6 0.022(4) 0.019(4) 0.022(4) -0.001(3) 0.000(3) 0.008(3) 
B15 0.018(4) 0.033(5) 0.026(4) -0.001(4) 0.012(3) 0.004(3) 
B9 0.028(4) 0.020(5) 0.031(5) -0.001(4) -0.001(3) 0.011(4) 
B4 0.027(4) 0.016(4) 0.027(4) 0.003(3) -0.006(4) -0.009(3) 
B5 0.028(4) 0.020(4) 0.027(4) 0.005(3) -0.008(4) -0.006(4) 
B8 0.028(4) 0.025(5) 0.026(4) -0.002(3) 0.002(3) 0.005(4) 
B13 0.012(3) 0.010(4) 0.034(4) 0.004(3) 0.007(3) 0.004(3) 
C22 0.018(3) 0.034(4) 0.026(4) -0.002(3) -0.001(3) -0.001(3) 
B7 0.010(4) 0.035(5) 0.027(4) 0.007(4) -0.002(3) 0.007(3) 
B2 0.016(4) 0.027(4) 0.018(3) 0.003(3) 0.003(3) 0.005(3) 
N3 0.013(2) 0.022(3) 0.020(3) -0.003(2) 0.001(2) -0.001(2) 
C38 0.025(4) 0.018(3) 0.020(3) 0.002(2) -0.007(3) 0.000(3) 
C37 0.021(3) 0.023(4) 0.018(3) -0.003(3) 0.001(3) 0.000(3) 
O7 0.018(2) 0.023(3) 0.039(3) 0.005(2) -0.003(2) 0.002(2) 
O2 0.028(3) 0.059(4) 0.050(4) 0.013(3) -0.001(3) 0.005(3) 
C15 0.023(3) 0.017(3) 0.013(3) 0.002(2) 0.010(3) 0.000(3) 
C13 0.047(5) 0.032(4) 0.013(3) -0.002(3) 0.005(3) -0.009(4) 
C5 0.016(3) 0.019(4) 0.029(4) -0.008(3) 0.007(3) -0.001(3) 
C8 0.016(3) 0.023(4) 0.026(4) 0.005(3) -0.003(3) 0.008(3) 
C6 0.021(3) 0.012(3) 0.017(3) -0.005(2) 0.002(3) -0.009(3) 
B17 0.013(4) 0.024(4) 0.040(4) -0.005(3) 0.001(3) 0.004(3) 
C14 0.045(5) 0.027(4) 0.014(3) 0.000(3) 0.011(3) -0.003(3) 
C26 0.022(4) 0.042(5) 0.069(6) 0.007(4) -0.007(4) 0.002(4) 
C36 0.017(3) 0.031(4) 0.027(4) -0.003(3) -0.001(3) -0.002(3) 
N2 0.014(3) 0.013(3) 0.020(3) -0.004(2) 0.002(2) 0.000(2) 
C10 0.022(3) 0.023(4) 0.016(3) -0.001(3) 0.005(3) -0.008(3) 
N4 0.024(3) 0.011(3) 0.017(3) -0.003(2) 0.003(2) 0.002(2) 
C20 0.032(4) 0.031(4) 0.030(4) -0.009(3) -0.007(3) 0.004(3) 
B12 0.026(4) 0.018(4) 0.021(3) -0.004(3) -0.002(3) 0.002(3) 
N1 0.014(3) 0.025(3) 0.016(3) 0.001(2) 0.004(2) 0.002(2) 
C40 0.014(3) 0.016(3) 0.022(3) 0.006(3) 0.003(3) -0.001(3) 
C7 0.010(3) 0.023(4) 0.027(4) -0.012(3) 0.003(3) 0.000(3) 
C2 0.020(3) 0.016(3) 0.021(3) -0.001(3) -0.001(3) -0.002(3) 
C11 0.020(4) 0.042(5) 0.024(4) -0.001(3) 0.000(3) -0.010(3) 
C1 0.013(3) 0.012(3) 0.022(3) -0.002(2) 0.002(2) -0.003(2) 
C9 0.013(3) 0.023(4) 0.016(3) 0.004(3) 0.002(2) 0.001(3) 
C12 0.025(4) 0.047(5) 0.023(4) -0.019(3) 0.007(3) -0.019(4) 
B1 0.026(4) 0.014(4) 0.026(4) 0.005(3) -0.001(3) -0.003(3) 
C39 0.015(3) 0.019(3) 0.030(4) -0.002(3) 0.001(3) -0.001(3) 
C25 0.010(3) 0.092(7) 0.046(5) 0.016(5) 0.013(3) -0.005(4) 
B10 0.016(4) 0.023(4) 0.014(4) 0.008(3) -0.006(3) -0.003(3) 
B11 0.010(3) 0.032(5) 0.018(4) 0.001(3) 0.004(3) 0.009(3) 
C24 0.020(4) 0.060(5) 0.057(5) -0.001(4) 0.022(4) 0.007(4) 
B3 0.015(3) 0.022(4) 0.022(4) 0.006(3) 0.000(3) 0.006(3) 
C3 0.031(4) 0.028(4) 0.017(3) -0.011(3) 0.007(3) -0.016(3) 
O6 0.024(3) 0.035(3) 0.038(3) 0.011(2) 0.008(2) -0.001(2) 
C34 0.034(4) 0.028(4) 0.036(4) 0.010(3) 0.002(4) 0.012(4) 
C4 0.020(4) 0.035(4) 0.021(4) -0.018(3) 0.005(3) -0.007(3) 
C19 0.018(3) 0.025(4) 0.037(4) -0.004(3) 0.002(3) 0.001(3) 
C30 0.027(4) 0.070(6) 0.035(4) 0.012(4) 0.018(3) -0.001(4) 
C33 0.016(4) 0.040(5) 0.057(5) 0.021(4) 0.000(4) -0.007(3) 
C35 0.024(4) 0.021(4) 0.044(5) 0.007(3) 0.000(3) 0.006(3) 
C31 0.030(4) 0.043(5) 0.035(4) -0.003(4) 0.008(3) 0.009(3) 
O3 0.026(3) 0.043(3) 0.026(2) 0.0108(19) 0.000(2) 0.004(2) 
O5 0.026(3) 0.038(3) 0.044(3) 0.014(2) 0.010(2) 0.013(2) 
O4 0.023(3) 0.046(3) 0.027(3) 0.011(2) 0.003(2) 0.007(2) 
O9 0.021(3) 0.049(3) 0.051(3) 0.023(3) 0.011(2) 0.014(2) 
C46 0.068(7) 0.028(4) 0.073(6) 0.002(4) -0.006(6) -0.002(5) 
C32 0.027(4) 0.031(4) 0.067(6) 0.015(4) 0.000(4) 0.004(3) 
C42 0.067(7) 0.043(5) 0.065(6) -0.007(4) 0.010(6) -0.005(5) 
C29 0.039(5) 0.048(5) 0.042(5) 0.013(4) 0.020(4) 0.004(4) 
C28 0.037(4) 0.046(5) 0.027(4) 0.008(3) 0.003(3) 0.009(4) 
C27 0.020(4) 0.053(5) 0.063(6) 0.014(4) 0.003(4) 0.001(4) 
C43 0.058(6) 0.052(6) 0.046(6) -0.012(5) 0.012(5) 0.010(5) 
C47 0.063(7) 0.066(7) 0.099(9) -0.014(6) -0.008(6) 0.021(6) 
C45 0.039(5) 0.094(8) 0.034(5) 0.000(5) 0.010(4) 0.014(5) 
C44 0.041(5) 0.096(8) 0.042(5) -0.001(5) 0.014(4) 0.012(6) 
C48 0.099(10) 0.074(8) 0.129(12) -0.024(8) -0.005(9) -0.038(7) 
Cl1 0.168(5) 0.222(5) 0.153(5) -0.005(4) 0.041(4) 0.037(5) 
Cl2 0.106(4) 0.298(7) 0.236(7) -0.072(6) -0.012(4) 0.045(4) 
C41 1.17(10) 0.20(2) 0.085(13) -0.094(13) -0.30(3) 0.36(4) 

_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 
Cs1 O8 3.055(5) 4_656 ? 
Cs1 O5 3.080(4) . ? 
Cs1 O3 3.108(4) . ? 
Cs1 O4 3.176(5) . ? 
Cs1 O9 3.208(5) 1_655 ? 
Cs1 Cl2 3.961(7) . ? 
Co1 C39 2.036(6) . ? 
Co1 C38 2.037(6) . ? 
Co1 C40 2.045(6) . ? 
Co1 C37 2.046(7) . ? 
Co1 B12 2.070(7) . ? 
Co1 B1 2.086(7) . ? 
Co1 B3 2.096(7) . ? 
Co1 B10 2.098(7) . ? 
Co1 B2 2.105(7) . ? 
Co1 B11 2.134(7) . ? 
Ni1 N3 1.856(5) . ? 
Ni1 N1 1.870(5) . ? 
Ni1 N2 1.870(5) . ? 
Ni1 N4 1.871(5) . ? 
O1 C23 1.343(8) . ? 
O1 C24 1.478(8) . ? 
C18 N1 1.328(8) . ? 
C18 C17 1.423(8) . ? 
C18 C22 1.509(9) . ? 
C23 O8 1.217(8) . ? 
C23 C17 1.497(9) . ? 
B16 C39 1.688(9) . ? 
B16 B17 1.754(11) . ? 
B16 B18 1.758(11) . ? 
B16 B15 1.793(11) . ? 
B16 B12 1.808(10) . ? 
B18 B13 1.769(11) . ? 
B18 B17 1.770(10) . ? 
B18 B15 1.770(11) . ? 
B18 B14 1.781(11) . ? 
C17 C16 1.401(9) . ? 
C16 N4 1.338(8) . ? 
C16 C21 1.501(9) . ? 
O8 Cs1 3.055(5) 4_646 ? 
B14 B13 1.743(10) . ? 
B14 B10 1.761(11) . ? 
B14 B15 1.769(12) . ? 
B14 B11 1.792(10) . ? 
B6 B3 1.754(11) . ? 
B6 B7 1.763(11) . ? 
B6 B5 1.769(11) . ? 
B6 B9 1.774(11) . ? 
B6 B2 1.782(10) . ? 
B15 B12 1.767(11) . ? 
B15 B11 1.775(12) . ? 
B9 B7 1.731(12) . ? 
B9 B8 1.740(11) . ? 
B9 B5 1.778(12) . ? 
B9 B4 1.780(11) . ? 
B4 C38 1.699(9) . ? 
B4 B5 1.743(10) . ? 
B4 B8 1.770(11) . ? 
B4 B1 1.799(11) . ? 
B5 B1 1.784(10) . ? 
B5 B2 1.788(10) . ? 
B8 C38 1.728(10) . ? 
B8 C37 1.749(10) . ? 
B8 B7 1.769(11) . ? 
B13 C40 1.707(9) . ? 
B13 B17 1.778(10) . ? 
B13 B10 1.785(10) . ? 
B7 C37 1.719(10) . ? 
B7 B3 1.811(11) . ? 
B2 B3 1.791(10) . ? 
B2 B1 1.814(10) . ? 
N3 C9 1.332(7) . ? 
N3 C10 1.441(8) . ? 
C38 C37 1.613(9) . ? 
C38 B1 1.733(10) . ? 
C37 B3 1.715(9) . ? 
O7 C36 1.340(8) . ? 
O7 C35 1.446(8) . ? 
O2 C25 1.390(9) . ? 
O2 C26 1.403(9) . ? 
C15 C14 1.396(8) . ? 
C15 C10 1.398(9) . ? 
C15 N4 1.409(8) . ? 
C13 C12 1.374(10) . ? 
C13 C14 1.385(10) . ? 
C5 C4 1.394(9) . ? 
C5 C6 1.399(8) . ? 
C8 C9 1.379(9) . ? 
C8 C7 1.442(9) . ? 
C8 C36 1.501(9) . ? 
C6 C1 1.411(8) . ? 
C6 N2 1.425(7) . ? 
B17 C39 1.729(9) . ? 
B17 C40 1.738(9) . ? 
C26 C27 1.479(11) . ? 
C36 O9 1.196(8) . ? 
N2 C7 1.320(8) . ? 
C10 C11 1.389(9) . ? 
C20 C9 1.519(9) . ? 
B12 C39 1.716(10) . ? 
B12 B11 1.809(11) . ? 
N1 C1 1.426(7) . ? 
C40 C39 1.606(9) . ? 
C40 B10 1.704(9) . ? 
C7 C19 1.499(9) . ? 
C2 C3 1.389(8) . ? 
C2 C1 1.398(8) . ? 
C11 C12 1.372(10) . ? 
C25 C24 1.510(11) . ? 
B10 B11 1.804(10) . ? 
C3 C4 1.387(9) . ? 
O6 C34 1.405(8) . ? 
O6 C33 1.429(8) . ? 
C34 C35 1.488(10) . ? 
C30 O4 1.420(9) . ? 
C30 C31 1.534(10) . ? 
C33 C32 1.461(11) . ? 
C31 O5 1.371(8) . ? 
O3 C28 1.414(8) . ? 
O3 C27 1.429(9) . ? 
O5 C32 1.434(8) . ? 
O4 C29 1.436(8) . ? 
O9 Cs1 3.208(5) 1_455 ? 
C46 C45 1.328(12) . ? 
C46 C47 1.401(14) . ? 
C42 C47 1.377(13) . ? 
C42 C43 1.451(14) . ? 
C42 C48 1.473(14) . ? 
C29 C28 1.473(10) . ? 
C43 C44 1.363(13) . ? 
C45 C44 1.389(13) . ? 
Cl1 C41 2.06(4) . ? 
Cl2 C41 1.292(16) . ? 

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 
O8 Cs1 O5 108.66(14) 4_656 . ? 
O8 Cs1 O3 69.08(13) 4_656 . ? 
O5 Cs1 O3 105.43(13) . . ? 
O8 Cs1 O4 77.93(13) 4_656 . ? 
O5 Cs1 O4 52.48(12) . . ? 
O3 Cs1 O4 54.85(12) . . ? 
O8 Cs1 O9 72.99(14) 4_656 1_655 ? 
O5 Cs1 O9 174.79(12) . 1_655 ? 
O3 Cs1 O9 79.77(12) . 1_655 ? 
O4 Cs1 O9 132.54(12) . 1_655 ? 
O8 Cs1 Cl2 129.63(15) 4_656 . ? 
O5 Cs1 Cl2 73.31(12) . . ? 
O3 Cs1 Cl2 62.47(15) . . ? 
O4 Cs1 Cl2 63.85(13) . . ? 
O9 Cs1 Cl2 109.64(13) 1_655 . ? 
C39 Co1 C38 132.0(3) . . ? 
C39 Co1 C40 46.4(2) . . ? 
C38 Co1 C40 100.3(2) . . ? 
C39 Co1 C37 99.1(3) . . ? 
C38 Co1 C37 46.5(3) . . ? 
C40 Co1 C37 100.4(3) . . ? 
C39 Co1 B12 49.4(3) . . ? 
C38 Co1 B12 174.9(3) . . ? 
C40 Co1 B12 83.7(3) . . ? 
C37 Co1 B12 130.0(3) . . ? 
C39 Co1 B1 175.5(3) . . ? 
C38 Co1 B1 49.7(3) . . ? 
C40 Co1 B1 130.8(3) . . ? 
C37 Co1 B1 84.8(3) . . ? 
B12 Co1 B1 129.3(3) . . ? 
C39 Co1 B3 96.3(3) . . ? 
C38 Co1 B3 83.4(3) . . ? 
C40 Co1 B3 131.7(3) . . ? 
C37 Co1 B3 48.9(3) . . ? 
B12 Co1 B3 91.7(3) . . ? 
B1 Co1 B3 88.0(3) . . ? 
C39 Co1 B10 83.1(3) . . ? 
C38 Co1 B10 98.0(3) . . ? 
C40 Co1 B10 48.6(3) . . ? 
C37 Co1 B10 132.5(3) . . ? 
B12 Co1 B10 86.9(3) . . ? 
B1 Co1 B10 92.5(3) . . ? 
B3 Co1 B10 178.5(3) . . ? 
C39 Co1 B2 131.2(3) . . ? 
C38 Co1 B2 84.4(2) . . ? 
C40 Co1 B2 174.9(3) . . ? 
C37 Co1 B2 84.3(3) . . ? 
B12 Co1 B2 91.7(3) . . ? 
B1 Co1 B2 51.3(3) . . ? 
B3 Co1 B2 50.5(3) . . ? 
B10 Co1 B2 129.1(3) . . ? 
C39 Co1 B11 84.7(3) . . ? 
C38 Co1 B11 132.1(3) . . ? 
C40 Co1 B11 84.2(3) . . ? 
C37 Co1 B11 175.3(3) . . ? 
B12 Co1 B11 51.0(3) . . ? 
B1 Co1 B11 91.6(3) . . ? 
B3 Co1 B11 128.2(3) . . ? 
B10 Co1 B11 50.5(3) . . ? 
B2 Co1 B11 91.1(3) . . ? 
N3 Ni1 N1 178.4(2) . . ? 
N3 Ni1 N2 93.8(2) . . ? 
N1 Ni1 N2 86.0(2) . . ? 
N3 Ni1 N4 85.8(2) . . ? 
N1 Ni1 N4 94.3(2) . . ? 
N2 Ni1 N4 178.6(2) . . ? 
C23 O1 C24 119.1(6) . . ? 
N1 C18 C17 119.8(6) . . ? 
N1 C18 C22 122.1(5) . . ? 
C17 C18 C22 118.0(6) . . ? 
O8 C23 O1 122.7(6) . . ? 
O8 C23 C17 126.0(6) . . ? 
O1 C23 C17 111.2(6) . . ? 
C39 B16 B17 60.3(4) . . ? 
C39 B16 B18 105.4(5) . . ? 
B17 B16 B18 60.5(4) . . ? 
C39 B16 B15 103.3(5) . . ? 
B17 B16 B15 108.4(6) . . ? 
B18 B16 B15 59.8(4) . . ? 
C39 B16 B12 58.7(4) . . ? 
B17 B16 B12 109.9(5) . . ? 
B18 B16 B12 107.8(5) . . ? 
B15 B16 B12 58.8(4) . . ? 
B16 B18 B13 107.2(5) . . ? 
B16 B18 B17 59.6(4) . . ? 
B13 B18 B17 60.3(4) . . ? 
B16 B18 B15 61.1(4) . . ? 
B13 B18 B15 106.7(5) . . ? 
B17 B18 B15 108.7(5) . . ? 
B16 B18 B14 108.4(5) . . ? 
B13 B18 B14 58.8(4) . . ? 
B17 B18 B14 108.0(5) . . ? 
B15 B18 B14 59.8(4) . . ? 
C16 C17 C18 127.8(6) . . ? 
C16 C17 C23 117.4(5) . . ? 
C18 C17 C23 114.7(6) . . ? 
N4 C16 C17 121.2(5) . . ? 
N4 C16 C21 121.0(6) . . ? 
C17 C16 C21 117.9(6) . . ? 
C23 O8 Cs1 139.3(4) . 4_646 ? 
B13 B14 B10 61.2(4) . . ? 
B13 B14 B15 107.9(6) . . ? 
B10 B14 B15 107.6(5) . . ? 
B13 B14 B18 60.2(4) . . ? 
B10 B14 B18 109.2(5) . . ? 
B15 B14 B18 59.8(5) . . ? 
B13 B14 B11 110.7(5) . . ? 
B10 B14 B11 61.0(4) . . ? 
B15 B14 B11 59.8(4) . . ? 
B18 B14 B11 109.5(6) . . ? 
B3 B6 B7 62.0(4) . . ? 
B3 B6 B5 108.3(5) . . ? 
B7 B6 B5 107.3(5) . . ? 
B3 B6 B9 108.9(6) . . ? 
B7 B6 B9 58.6(5) . . ? 
B5 B6 B9 60.2(4) . . ? 
B3 B6 B2 60.9(4) . . ? 
B7 B6 B2 110.7(5) . . ? 
B5 B6 B2 60.4(4) . . ? 
B9 B6 B2 109.9(5) . . ? 
B12 B15 B18 109.1(5) . . ? 
B12 B15 B14 108.6(6) . . ? 
B18 B15 B14 60.4(4) . . ? 
B12 B15 B11 61.4(4) . . ? 
B18 B15 B11 110.8(6) . . ? 
B14 B15 B11 60.7(4) . . ? 
B12 B15 B16 61.1(4) . . ? 
B18 B15 B16 59.1(4) . . ? 
B14 B15 B16 107.4(6) . . ? 
B11 B15 B16 110.7(5) . . ? 
B7 B9 B8 61.3(5) . . ? 
B7 B9 B6 60.4(5) . . ? 
B8 B9 B6 109.2(6) . . ? 
B7 B9 B5 108.3(6) . . ? 
B8 B9 B5 108.0(6) . . ? 
B6 B9 B5 59.8(4) . . ? 
B7 B9 B4 108.7(5) . . ? 
B8 B9 B4 60.4(4) . . ? 
B6 B9 B4 106.9(5) . . ? 
B5 B9 B4 58.7(4) . . ? 
C38 B4 B5 104.3(5) . . ? 
C38 B4 B8 59.7(4) . . ? 
B5 B4 B8 108.2(6) . . ? 
C38 B4 B9 103.8(5) . . ? 
B5 B4 B9 60.6(4) . . ? 
B8 B4 B9 58.7(5) . . ? 
C38 B4 B1 59.3(4) . . ? 
B5 B4 B1 60.5(4) . . ? 
B8 B4 B1 110.6(5) . . ? 
B9 B4 B1 109.5(5) . . ? 
B4 B5 B6 108.7(6) . . ? 
B4 B5 B9 60.7(5) . . ? 
B6 B5 B9 60.0(5) . . ? 
B4 B5 B1 61.3(4) . . ? 
B6 B5 B1 109.1(5) . . ? 
B9 B5 B1 110.3(5) . . ? 
B4 B5 B2 110.2(5) . . ? 
B6 B5 B2 60.1(4) . . ? 
B9 B5 B2 109.4(6) . . ? 
B1 B5 B2 61.0(4) . . ? 
C38 B8 B9 104.3(6) . . ? 
C38 B8 C37 55.3(4) . . ? 
B9 B8 C37 103.4(5) . . ? 
C38 B8 B7 103.0(5) . . ? 
B9 B8 B7 59.1(5) . . ? 
C37 B8 B7 58.5(4) . . ? 
C38 B8 B4 58.1(4) . . ? 
B9 B8 B4 60.9(4) . . ? 
C37 B8 B4 102.6(5) . . ? 
B7 B8 B4 107.4(6) . . ? 
C40 B13 B14 104.4(5) . . ? 
C40 B13 B18 104.7(5) . . ? 
B14 B13 B18 60.9(4) . . ? 
C40 B13 B17 59.8(4) . . ? 
B14 B13 B17 109.4(6) . . ? 
B18 B13 B17 59.9(4) . . ? 
C40 B13 B10 58.4(4) . . ? 
B14 B13 B10 59.9(4) . . ? 
B18 B13 B10 108.7(5) . . ? 
B17 B13 B10 109.4(5) . . ? 
C37 B7 B9 105.0(5) . . ? 
C37 B7 B6 103.2(5) . . ? 
B9 B7 B6 61.0(5) . . ? 
C37 B7 B8 60.2(4) . . ? 
B9 B7 B8 59.6(5) . . ? 
B6 B7 B8 108.4(6) . . ? 
C37 B7 B3 58.1(4) . . ? 
B9 B7 B3 108.3(5) . . ? 
B6 B7 B3 58.8(4) . . ? 
B8 B7 B3 109.0(5) . . ? 
B6 B2 B5 59.4(4) . . ? 
B6 B2 B3 58.8(4) . . ? 
B5 B2 B3 105.9(5) . . ? 
B6 B2 B1 107.2(5) . . ? 
B5 B2 B1 59.4(4) . . ? 
B3 B2 B1 107.4(5) . . ? 
B6 B2 Co1 115.8(5) . . ? 
B5 B2 Co1 115.2(4) . . ? 
B3 B2 Co1 64.5(3) . . ? 
B1 B2 Co1 63.8(3) . . ? 
C9 N3 C10 125.2(5) . . ? 
C9 N3 Ni1 124.3(4) . . ? 
C10 N3 Ni1 110.1(4) . . ? 
C37 C38 B4 112.0(5) . . ? 
C37 C38 B8 63.0(4) . . ? 
B4 C38 B8 62.2(4) . . ? 
C37 C38 B1 112.7(5) . . ? 
B4 C38 B1 63.2(4) . . ? 
B8 C38 B1 115.9(5) . . ? 
C37 C38 Co1 67.0(3) . . ? 
B4 C38 Co1 124.0(4) . . ? 
B8 C38 Co1 125.9(4) . . ? 
B1 C38 Co1 66.6(3) . . ? 
C38 C37 B3 111.3(5) . . ? 
C38 C37 B7 110.5(5) . . ? 
B3 C37 B7 63.7(4) . . ? 
C38 C37 B8 61.7(4) . . ? 
B3 C37 B8 114.6(5) . . ? 
B7 C37 B8 61.4(4) . . ? 
C38 C37 Co1 66.4(3) . . ? 
B3 C37 Co1 67.1(3) . . ? 
B7 C37 Co1 124.6(4) . . ? 
B8 C37 Co1 124.1(5) . . ? 
C36 O7 C35 116.8(5) . . ? 
C25 O2 C26 112.9(6) . . ? 
C14 C15 C10 119.7(6) . . ? 
C14 C15 N4 126.0(6) . . ? 
C10 C15 N4 114.0(5) . . ? 
C12 C13 C14 120.4(7) . . ? 
C4 C5 C6 119.1(6) . . ? 
C9 C8 C7 126.5(5) . . ? 
C9 C8 C36 118.6(6) . . ? 
C7 C8 C36 114.9(6) . . ? 
C5 C6 C1 120.5(5) . . ? 
C5 C6 N2 125.3(6) . . ? 
C1 C6 N2 113.5(5) . . ? 
C39 B17 C40 55.2(4) . . ? 
C39 B17 B16 58.0(4) . . ? 
C40 B17 B16 102.6(5) . . ? 
C39 B17 B18 103.1(5) . . ? 
C40 B17 B18 103.4(5) . . ? 
B16 B17 B18 59.9(4) . . ? 
C39 B17 B13 102.3(5) . . ? 
C40 B17 B13 58.1(4) . . ? 
B16 B17 B13 107.0(6) . . ? 
B18 B17 B13 59.8(4) . . ? 
C13 C14 C15 119.6(7) . . ? 
O2 C26 C27 116.5(7) . . ? 
O9 C36 O7 123.8(6) . . ? 
O9 C36 C8 127.0(6) . . ? 
O7 C36 C8 109.2(5) . . ? 
C7 N2 C6 125.2(5) . . ? 
C7 N2 Ni1 124.9(4) . . ? 
C6 N2 Ni1 109.4(4) . . ? 
C11 C10 C15 119.4(6) . . ? 
C11 C10 N3 126.9(6) . . ? 
C15 C10 N3 113.1(5) . . ? 
C16 N4 C15 125.6(5) . . ? 
C16 N4 Ni1 123.3(4) . . ? 
C15 N4 Ni1 110.4(4) . . ? 
C39 B12 B15 103.2(5) . . ? 
C39 B12 B16 57.1(4) . . ? 
B15 B12 B16 60.2(4) . . ? 
C39 B12 B11 105.6(5) . . ? 
B15 B12 B11 59.5(5) . . ? 
B16 B12 B11 108.4(5) . . ? 
C39 B12 Co1 64.3(3) . . ? 
B15 B12 Co1 118.0(5) . . ? 
B16 B12 Co1 116.9(4) . . ? 
B11 B12 Co1 66.4(3) . . ? 
C18 N1 C1 125.0(5) . . ? 
C18 N1 Ni1 125.3(4) . . ? 
C1 N1 Ni1 109.5(4) . . ? 
C39 C40 B10 111.8(5) . . ? 
C39 C40 B13 111.0(5) . . ? 
B10 C40 B13 63.1(4) . . ? 
C39 C40 B17 62.1(4) . . ? 
B10 C40 B17 115.4(5) . . ? 
B13 C40 B17 62.1(4) . . ? 
C39 C40 Co1 66.5(3) . . ? 
B10 C40 Co1 67.3(3) . . ? 
B13 C40 Co1 124.5(4) . . ? 
B17 C40 Co1 124.9(4) . . ? 
N2 C7 C8 119.7(5) . . ? 
N2 C7 C19 123.0(6) . . ? 
C8 C7 C19 117.1(6) . . ? 
C3 C2 C1 120.8(6) . . ? 
C12 C11 C10 120.3(7) . . ? 
C2 C1 C6 118.7(5) . . ? 
C2 C1 N1 127.2(5) . . ? 
C6 C1 N1 113.6(5) . . ? 
N3 C9 C8 122.1(5) . . ? 
N3 C9 C20 120.1(5) . . ? 
C8 C9 C20 117.8(5) . . ? 
C11 C12 C13 120.5(7) . . ? 
C38 B1 B5 101.2(5) . . ? 
C38 B1 B4 57.5(4) . . ? 
B5 B1 B4 58.2(4) . . ? 
C38 B1 B2 103.3(5) . . ? 
B5 B1 B2 59.6(4) . . ? 
B4 B1 B2 106.5(5) . . ? 
C38 B1 Co1 63.7(3) . . ? 
B5 B1 Co1 116.3(5) . . ? 
B4 B1 Co1 116.3(5) . . ? 
B2 B1 Co1 64.9(3) . . ? 
C40 C39 B16 111.6(5) . . ? 
C40 C39 B12 111.4(5) . . ? 
B16 C39 B12 64.2(4) . . ? 
C40 C39 B17 62.7(4) . . ? 
B16 C39 B17 61.8(4) . . ? 
B12 C39 B17 115.6(5) . . ? 
C40 C39 Co1 67.1(3) . . ? 
B16 C39 Co1 125.1(4) . . ? 
B12 C39 Co1 66.3(3) . . ? 
B17 C39 Co1 126.0(4) . . ? 
O2 C25 C24 109.4(6) . . ? 
C40 B10 B14 103.8(5) . . ? 
C40 B10 B13 58.5(4) . . ? 
B14 B10 B13 58.9(4) . . ? 
C40 B10 B11 106.0(5) . . ? 
B14 B10 B11 60.3(4) . . ? 
B13 B10 B11 108.2(5) . . ? 
C40 B10 Co1 64.1(3) . . ? 
B14 B10 Co1 118.0(4) . . ? 
B13 B10 Co1 117.5(4) . . ? 
B11 B10 Co1 65.8(3) . . ? 
B15 B11 B14 59.5(5) . . ? 
B15 B11 B10 105.5(5) . . ? 
B14 B11 B10 58.7(4) . . ? 
B15 B11 B12 59.1(4) . . ? 
B14 B11 B12 105.8(5) . . ? 
B10 B11 B12 105.0(5) . . ? 
B15 B11 Co1 114.4(4) . . ? 
B14 B11 Co1 114.9(4) . . ? 
B10 B11 Co1 63.7(3) . . ? 
B12 B11 Co1 62.7(3) . . ? 
O1 C24 C25 106.4(6) . . ? 
C37 B3 B6 103.7(5) . . ? 
C37 B3 B2 105.2(5) . . ? 
B6 B3 B2 60.3(4) . . ? 
C37 B3 B7 58.3(4) . . ? 
B6 B3 B7 59.2(4) . . ? 
B2 B3 B7 108.1(5) . . ? 
C37 B3 Co1 64.0(3) . . ? 
B6 B3 Co1 117.6(5) . . ? 
B2 B3 Co1 65.0(3) . . ? 
B7 B3 Co1 117.1(4) . . ? 
C4 C3 C2 119.8(6) . . ? 
C34 O6 C33 112.2(5) . . ? 
O6 C34 C35 107.5(6) . . ? 
C3 C4 C5 120.9(6) . . ? 
O4 C30 C31 108.1(6) . . ? 
O6 C33 C32 107.8(7) . . ? 
O7 C35 C34 108.0(5) . . ? 
O5 C31 C30 109.3(6) . . ? 
C28 O3 C27 114.3(6) . . ? 
C28 O3 Cs1 113.7(4) . . ? 
C27 O3 Cs1 106.9(4) . . ? 
C31 O5 C32 113.5(5) . . ? 
C31 O5 Cs1 123.6(4) . . ? 
C32 O5 Cs1 118.0(4) . . ? 
C30 O4 C29 109.9(6) . . ? 
C30 O4 Cs1 117.6(4) . . ? 
C29 O4 Cs1 115.6(4) . . ? 
C36 O9 Cs1 172.6(5) . 1_455 ? 
C45 C46 C47 122.4(9) . . ? 
O5 C32 C33 112.9(6) . . ? 
C47 C42 C43 117.5(9) . . ? 
C47 C42 C48 123.4(11) . . ? 
C43 C42 C48 118.9(10) . . ? 
O4 C29 C28 110.6(6) . . ? 
O3 C28 C29 111.1(6) . . ? 
O3 C27 C26 115.6(6) . . ? 
C44 C43 C42 116.3(9) . . ? 
C42 C47 C46 121.4(10) . . ? 
C46 C45 C44 116.1(10) . . ? 
C43 C44 C45 126.1(9) . . ? 
C41 Cl2 Cs1 83.4(19) . . ? 
Cl2 C41 Cl1 106(2) . . ? 

_diffrn_measured_fraction_theta_max    0.961 
_diffrn_reflns_theta_full              28.30 
_diffrn_measured_fraction_theta_full   0.961 
_refine_diff_density_max    1.267 
_refine_diff_density_min   -1.041 
_refine_diff_density_rms    0.124