Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'A. M. Funston'
'W. D. Mc Fadyen'
'P. A. Tregloan'

_publ_contact_author_name     	'Dr Peter A Tregloan'  
_publ_contact_author_address 
;
Dr Peter A Tregloan
School of Chemistry
University of Melbourne
Victoria
3010
AUSTRALIA
;

_publ_contact_author_email       'PATREG@UNIMELB.EDU.AU'
_publ_section_title
;
A Pulse Radiolysis Study of the Rate of Ligand Dissociation from
Mixed Ligand Cobalt(II) Complexes
;

data_af8 

_database_code_CSD	169187


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'bis-(ammonia)bis-(2,2'-bipyridine)cobalt(III) perchlorate' 
; 
_chemical_name_common             '[Co(bipy)2(NH3)2](ClO4)3'
_chemical_melting_point           ? 
_chemical_formula_moiety          C20H22N6O12Cl3Co 
_chemical_formula_sum 
'C20 H22 Cl3 Co N6 O12' 
_chemical_formula_weight          703.72 

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' 
'Co'  'Co'   0.3494   0.9721 
'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' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'P 21 /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                    11.793(3) 
_cell_length_b                    13.978(3) 
_cell_length_c                    17.462(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.69(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2726.7(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(1) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       8.37 
_cell_measurement_theta_max       18.72 

_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.22 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.714 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1432 
_exptl_absorpt_coefficient_mu     0.997 
_exptl_absorpt_correction_type    Gaussian 
_exptl_absorpt_process_details    'Sheldrick, 1976' 
_exptl_absorpt_correction_T_min   0.7517 
_exptl_absorpt_correction_T_max   0.8272 

_exptl_special_details 
; 
'bis-(ammonia)bis-(2,2'-bipyridine)cobalt(III) perchlorate' 
; 

_diffrn_ambient_temperature       293(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   'Enraf-Nonius CAD4-MachS Diffractometer'
_diffrn_measurement_method        \w 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             7049 
_diffrn_reflns_av_R_equivalents   0.0218 
_diffrn_reflns_av_sigmaI/netI     0.0464 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -1 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.33 
_diffrn_reflns_theta_max          26.97 
_reflns_number_total              5930 
_reflns_number_gt                 4083 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD-4 Software (Enraf-Nonius, 1989)' 
_computing_cell_refinement        'CAD-4 Software' 
_computing_data_reduction         'PROCESS_DATA (Gable et al., 1993)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     
'ORTEP3 for WINDOWS (Farrugia, 1997)' 
_computing_publication_material   SHELXL 

_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^)+(0.1146P)^2^+1.7970P] 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_number_reflns          5930 
_refine_ls_number_parameters      472 
_refine_ls_number_restraints      144 
_refine_ls_R_factor_all           0.0960 
_refine_ls_R_factor_gt            0.0650 
_refine_ls_wR_factor_ref          0.1928 
_refine_ls_wR_factor_gt           0.1755 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.076 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Co Co 0.20910(5) 0.08687(4) 0.20080(4) 0.03073(19) Uani 1 1 d . . . 
N1 N 0.2458(4) -0.0490(3) 0.2085(2) 0.0370(8) Uani 1 1 d . . . 
C2 C 0.3245(4) -0.0759(3) 0.1713(3) 0.0378(10) Uani 1 1 d . . . 
C3 C 0.3512(5) -0.1711(4) 0.1644(4) 0.0547(14) Uani 1 1 d . . . 
H3 H 0.4045 -0.1884 0.1375 0.07(2) Uiso 1 1 calc R . . 
C4 C 0.2986(6) -0.2398(4) 0.1976(4) 0.0644(17) Uani 1 1 d . . . 
H4 H 0.3144 -0.3042 0.1925 0.059(17) Uiso 1 1 calc R . . 
C5 C 0.2229(6) -0.2124(4) 0.2382(4) 0.0656(17) Uani 1 1 d . . . 
H5 H 0.1887 -0.2578 0.2630 0.066(18) Uiso 1 1 calc R . . 
C6 C 0.1974(5) -0.1163(4) 0.2423(4) 0.0534(14) Uani 1 1 d . . . 
H6 H 0.1447 -0.0980 0.2695 0.043(14) Uiso 1 1 calc R . . 
N1' N 0.3364(3) 0.0907(3) 0.1517(2) 0.0343(8) Uani 1 1 d . . . 
C2' C 0.3798(4) 0.0044(3) 0.1418(3) 0.0380(10) Uani 1 1 d . . . 
C3' C 0.4745(5) -0.0055(4) 0.1110(3) 0.0474(12) Uani 1 1 d . . . 
H3' H 0.5032 -0.0658 0.1042 0.047(15) Uiso 1 1 calc R . . 
C4' C 0.5249(5) 0.0754(4) 0.0907(3) 0.0525(13) Uani 1 1 d . . . 
H4' H 0.5881 0.0705 0.0699 0.062(17) Uiso 1 1 calc R . . 
C5' C 0.4812(5) 0.1628(4) 0.1015(4) 0.0556(14) Uani 1 1 d . . . 
H5' H 0.5154 0.2182 0.0891 0.12(3) Uiso 1 1 calc R . . 
C6' C 0.3867(5) 0.1687(4) 0.1307(3) 0.0473(12) Uani 1 1 d . . . 
H6' H 0.3561 0.2287 0.1361 0.048(15) Uiso 1 1 calc R . . 
N1* N 0.0926(3) 0.0742(2) 0.2573(3) 0.0366(8) Uani 1 1 d . . . 
C2* C 0.1399(4) 0.0790(3) 0.3387(3) 0.0396(10) Uani 1 1 d . . . 
C3* C 0.0692(5) 0.0697(4) 0.3875(4) 0.0582(15) Uani 1 1 d . . . 
H3* H 0.1030 0.0740 0.4434 0.051(16) Uiso 1 1 calc R . . 
C4* C -0.0516(6) 0.0540(5) 0.3532(5) 0.0649(17) Uani 1 1 d . . . 
H4* H -0.1005 0.0483 0.3855 0.08(2) Uiso 1 1 calc R . . 
C5* C -0.0990(5) 0.0470(4) 0.2710(4) 0.0594(15) Uani 1 1 d . . . 
H5* H -0.1800 0.0342 0.2469 0.048(15) Uiso 1 1 calc R . . 
C6* C -0.0260(4) 0.0590(4) 0.2242(4) 0.0471(12) Uani 1 1 d . . . 
H6* H -0.0593 0.0565 0.1682 0.037(13) Uiso 1 1 calc R . . 
N1'* N 0.3190(3) 0.1067(2) 0.3094(2) 0.0309(8) Uani 1 1 d . . . 
C2'* C 0.2695(4) 0.0947(3) 0.3688(3) 0.0361(10) Uani 1 1 d . . . 
C3'* C 0.3362(5) 0.0988(4) 0.4488(3) 0.0493(12) Uani 1 1 d . . . 
H3'* H 0.3004 0.0906 0.4886 0.054(16) Uiso 1 1 calc R . . 
C4'* C 0.4585(5) 0.1154(4) 0.4696(3) 0.0475(12) Uani 1 1 d . . . 
H4'* H 0.5063 0.1169 0.5235 0.040(13) Uiso 1 1 calc R . . 
C5'* C 0.5080(4) 0.1299(4) 0.4086(3) 0.0425(11) Uani 1 1 d . . . 
H5'* H 0.5893 0.1428 0.4210 0.07(2) Uiso 1 1 calc R . . 
C6'* C 0.4355(4) 0.1247(3) 0.3297(3) 0.0374(10) Uani 1 1 d . . . 
H6'* H 0.4691 0.1343 0.2889 0.033(12) Uiso 1 1 calc R . . 
N3 N 0.1705(4) 0.2229(3) 0.1886(3) 0.0496(11) Uani 1 1 d . . . 
H3A H 0.2106 0.2536 0.2338 0.055 Uiso 1 1 calc R . . 
H3B H 0.0922 0.2308 0.1789 0.055 Uiso 1 1 calc R . . 
H3C H 0.1909 0.2464 0.1475 0.055 Uiso 1 1 calc R . . 
N4 N 0.0948(4) 0.0625(4) 0.0934(3) 0.0540(11) Uani 1 1 d . . . 
H4A H 0.0743 0.0010 0.0891 0.059 Uiso 1 1 calc R . . 
H4B H 0.1283 0.0772 0.0559 0.059 Uiso 1 1 calc R . . 
H4C H 0.0298 0.0983 0.0863 0.059 Uiso 1 1 calc R . . 
Cl1 Cl -0.36160(11) -0.07434(8) 0.32044(8) 0.0416(3) Uani 1 1 d D . . 
O11A O -0.456(3) -0.081(3) 0.355(3) 0.042(7) Uani 0.32(12) 1 d PDU A 1 
O12A O -0.250(2) -0.098(3) 0.381(2) 0.043(7) Uani 0.32(12) 1 d PDU A 1 
O13A O -0.355(4) 0.0209(17) 0.292(3) 0.054(12) Uani 0.32(12) 1 d PDU A 1 
O14A O -0.383(4) -0.140(3) 0.254(2) 0.047(8) Uani 0.32(12) 1 d PDU A 1 
O11B O -0.2612(19) -0.0997(16) 0.3891(13) 0.059(4) Uani 0.68(12) 1 d PD A 2 
O12B O -0.3537(18) 0.0237(7) 0.2993(14) 0.062(6) Uani 0.68(12) 1 d PD A 2 
O13B O -0.4705(19) -0.0900(13) 0.338(2) 0.055(4) Uani 0.68(12) 1 d PD A 2 
O14B O -0.361(3) -0.1338(15) 0.2530(9) 0.056(4) Uani 0.68(12) 1 d PD A 2 
Cl2A Cl 0.8246(10) 0.2906(7) 0.0596(6) 0.090(3) Uani 0.375(9) 1 d PDU B 1 
O21A O 0.8325(17) 0.3087(12) -0.0167(9) 0.109(4) Uiso 0.375(9) 1 d PD B 1 
O22A O 0.7459(16) 0.2027(10) 0.0450(11) 0.109(4) Uiso 0.375(9) 1 d PD B 1 
O23A O 0.9203(14) 0.2953(12) 0.1279(9) 0.109(4) Uiso 0.375(9) 1 d PD B 1 
O24A O 0.7413(13) 0.3595(11) 0.0778(10) 0.109(4) Uiso 0.375(9) 1 d PD B 1 
Cl2B Cl 0.8327(4) 0.2556(5) 0.0471(4) 0.0822(17) Uani 0.625(9) 1 d PDU B 2 
O21B O 0.8238(12) 0.3408(8) 0.0020(8) 0.131(3) Uiso 0.625(9) 1 d PD B 2 
O22B O 0.8735(10) 0.1752(8) 0.0144(7) 0.131(3) Uiso 0.625(9) 1 d PD B 2 
O23B O 0.9107(11) 0.2613(9) 0.1276(7) 0.131(3) Uiso 0.625(9) 1 d PD B 2 
O24B O 0.7160(10) 0.2398(9) 0.0535(8) 0.131(3) Uiso 0.625(9) 1 d PD B 2 
Cl3 Cl 0.8255(2) 0.84895(12) 0.08615(10) 0.0779(5) Uani 1 1 d D . . 
O31A O 0.8315(12) 0.7807(9) 0.0244(7) 0.080(4) Uani 0.697(13) 1 d PDU C 1 
O32A O 0.8282(11) 0.9407(5) 0.0596(5) 0.104(4) Uani 0.697(13) 1 d PDU C 1 
O33A O 0.8988(10) 0.8231(8) 0.1603(5) 0.114(4) Uani 0.697(13) 1 d PDU C 1 
O34A O 0.7057(9) 0.8348(8) 0.0931(6) 0.129(4) Uani 0.697(13) 1 d PDU C 1 
O31B O 0.9484(14) 0.8907(15) 0.0977(12) 0.110(8) Uani 0.303(13) 1 d PDU C 2 
O32B O 0.752(2) 0.9315(14) 0.0733(14) 0.119(9) Uani 0.303(13) 1 d PDU C 2 
O33B O 0.800(2) 0.7919(19) 0.0182(13) 0.068(7) Uani 0.303(13) 1 d PDU C 2 
O34B O 0.833(2) 0.8077(16) 0.1566(11) 0.106(8) Uani 0.303(13) 1 d PDU C 2 

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 
Co 0.0289(3) 0.0298(3) 0.0343(3) 0.0019(2) 0.0112(2) -0.0015(2) 
N1 0.047(2) 0.0290(17) 0.039(2) -0.0041(16) 0.0188(18) -0.0045(16) 
C2 0.043(3) 0.033(2) 0.038(2) -0.0018(19) 0.014(2) 0.0019(19) 
C3 0.063(4) 0.035(3) 0.073(4) -0.010(3) 0.032(3) 0.003(2) 
C4 0.080(4) 0.031(3) 0.091(5) -0.009(3) 0.039(4) 0.000(3) 
C5 0.090(5) 0.032(3) 0.089(5) -0.001(3) 0.048(4) -0.008(3) 
C6 0.073(4) 0.034(2) 0.068(4) -0.005(2) 0.043(3) -0.006(2) 
N1' 0.039(2) 0.0356(19) 0.0310(19) 0.0039(16) 0.0145(16) -0.0011(16) 
C2' 0.042(2) 0.044(3) 0.029(2) -0.0007(19) 0.0132(19) 0.000(2) 
C3' 0.049(3) 0.054(3) 0.043(3) 0.000(2) 0.021(2) 0.008(2) 
C4' 0.051(3) 0.072(4) 0.043(3) 0.007(3) 0.026(2) 0.004(3) 
C5' 0.062(4) 0.059(3) 0.057(3) 0.011(3) 0.034(3) -0.010(3) 
C6' 0.055(3) 0.042(3) 0.052(3) 0.007(2) 0.026(3) -0.006(2) 
N1* 0.0316(19) 0.0302(18) 0.051(2) -0.0010(17) 0.0177(17) -0.0023(15) 
C2* 0.039(2) 0.037(2) 0.049(3) -0.003(2) 0.023(2) -0.0043(19) 
C3* 0.054(3) 0.068(4) 0.063(4) -0.004(3) 0.034(3) -0.008(3) 
C4* 0.058(4) 0.067(4) 0.087(5) -0.007(3) 0.048(4) -0.009(3) 
C5* 0.036(3) 0.059(3) 0.089(5) -0.007(3) 0.029(3) -0.007(2) 
C6* 0.034(2) 0.049(3) 0.059(3) -0.001(2) 0.015(2) -0.006(2) 
N1'* 0.0294(18) 0.0292(17) 0.036(2) -0.0016(14) 0.0132(16) 0.0010(13) 
C2'* 0.037(2) 0.038(2) 0.037(2) -0.0008(19) 0.0170(19) -0.0001(19) 
C3'* 0.052(3) 0.059(3) 0.041(3) -0.004(2) 0.020(2) -0.005(2) 
C4'* 0.054(3) 0.046(3) 0.037(3) -0.004(2) 0.007(2) -0.002(2) 
C5'* 0.034(2) 0.045(3) 0.045(3) -0.003(2) 0.009(2) 0.000(2) 
C6'* 0.032(2) 0.040(2) 0.041(3) -0.002(2) 0.014(2) -0.0019(19) 
N3 0.032(2) 0.039(2) 0.080(3) 0.011(2) 0.020(2) 0.0056(17) 
N4 0.048(3) 0.069(3) 0.044(3) 0.006(2) 0.012(2) -0.010(2) 
Cl1 0.0466(6) 0.0365(6) 0.0484(7) 0.0043(5) 0.0248(5) 0.0034(5) 
O11A 0.047(9) 0.051(11) 0.037(10) 0.007(8) 0.025(7) -0.010(6) 
O12A 0.040(10) 0.046(11) 0.045(10) -0.004(7) 0.018(7) 0.005(7) 
O13A 0.054(15) 0.054(15) 0.058(13) 0.010(8) 0.022(9) -0.005(9) 
O14A 0.045(11) 0.043(10) 0.053(10) -0.006(7) 0.018(7) 0.008(7) 
O11B 0.065(7) 0.068(7) 0.048(6) 0.004(5) 0.025(5) 0.007(5) 
O12B 0.065(9) 0.031(7) 0.109(15) 0.013(5) 0.055(9) 0.005(5) 
O13B 0.053(5) 0.057(5) 0.065(9) -0.014(6) 0.033(6) -0.015(4) 
O14B 0.061(9) 0.066(7) 0.044(5) -0.005(4) 0.020(5) 0.015(5) 
Cl2A 0.126(6) 0.080(5) 0.044(3) -0.002(3) 0.000(3) 0.009(4) 
Cl2B 0.0523(18) 0.120(4) 0.074(3) 0.037(3) 0.0192(18) 0.020(2) 
Cl3 0.1153(16) 0.0607(10) 0.0524(9) 0.0030(7) 0.0193(10) -0.0110(9) 
O31A 0.089(7) 0.071(5) 0.074(6) -0.011(4) 0.018(5) -0.006(5) 
O32A 0.172(9) 0.067(5) 0.076(5) -0.003(4) 0.045(5) -0.019(5) 
O33A 0.116(7) 0.128(7) 0.080(6) 0.009(5) 0.006(5) -0.013(6) 
O34A 0.147(8) 0.139(8) 0.110(7) -0.024(5) 0.054(6) 0.004(6) 
O31B 0.102(10) 0.112(11) 0.121(11) -0.033(8) 0.043(8) -0.060(8) 
O32B 0.112(12) 0.099(11) 0.130(12) -0.004(9) 0.013(9) 0.033(9) 
O33B 0.068(10) 0.075(11) 0.053(10) -0.016(7) 0.009(7) -0.006(8) 
O34B 0.127(12) 0.111(11) 0.094(11) 0.008(8) 0.053(9) -0.023(9) 

_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 
Co N1* 1.939(4) . Y 
Co N1 1.943(4) . Y 
Co N1'* 1.944(4) . Y 
Co N3 1.951(4) . Y 
Co N1' 1.953(4) . Y 
Co N4 1.957(4) . Y 
N1 C6 1.331(6) . ? 
N1 C2 1.345(6) . ? 
C2 C3 1.382(6) . ? 
C2 C2' 1.472(6) . ? 
C3 C4 1.368(8) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.360(8) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.384(7) . ? 
C5 H5 0.9300 . ? 
C6 H6 0.9300 . ? 
N1' C2' 1.344(6) . ? 
N1' C6' 1.347(6) . ? 
C2' C3' 1.394(7) . ? 
C3' C4' 1.375(8) . ? 
C3' H3' 0.9300 . ? 
C4' C5' 1.363(8) . ? 
C4' H4' 0.9300 . ? 
C5' C6' 1.368(7) . ? 
C5' H5' 0.9300 . ? 
C6' H6' 0.9300 . ? 
N1* C6* 1.349(6) . ? 
N1* C2* 1.352(6) . ? 
C2* C3* 1.376(7) . ? 
C2* C2'* 1.465(6) . ? 
C3* C4* 1.375(9) . ? 
C3* H3* 0.9300 . ? 
C4* C5* 1.368(9) . ? 
C4* H4* 0.9300 . ? 
C5* C6* 1.373(8) . ? 
C5* H5* 0.9300 . ? 
C6* H6* 0.9300 . ? 
N1'* C6'* 1.329(6) . ? 
N1'* C2'* 1.353(5) . ? 
C2'* C3'* 1.367(7) . ? 
C3'* C4'* 1.390(8) . ? 
C3'* H3'* 0.9300 . ? 
C4'* C5'* 1.382(7) . ? 
C4'* H4'* 0.9300 . ? 
C5'* C6'* 1.372(7) . ? 
C5'* H5'* 0.9300 . ? 
C6'* H6'* 0.9300 . ? 
N3 H3A 0.8900 . ? 
N3 H3B 0.8900 . ? 
N3 H3C 0.8900 . ? 
N4 H4A 0.8900 . ? 
N4 H4B 0.8900 . ? 
N4 H4C 0.8900 . ? 
Cl1 O13B 1.427(9) . ? 
Cl1 O11A 1.429(16) . ? 
Cl1 O12B 1.430(8) . ? 
Cl1 O13A 1.433(16) . ? 
Cl1 O11B 1.433(10) . ? 
Cl1 O14A 1.438(16) . ? 
Cl1 O12A 1.439(15) . ? 
Cl1 O14B 1.445(9) . ? 
Cl2A O23A 1.356(14) . ? 
Cl2A O21A 1.389(14) . ? 
Cl2A O24A 1.480(14) . ? 
Cl2A O22A 1.511(14) . ? 
Cl2B O21B 1.412(11) . ? 
Cl2B O22B 1.412(11) . ? 
Cl2B O23B 1.414(11) . ? 
Cl2B O24B 1.434(11) . ? 
Cl3 O34B 1.336(14) . ? 
Cl3 O33A 1.355(8) . ? 
Cl3 O32A 1.368(7) . ? 
Cl3 O33B 1.381(14) . ? 
Cl3 O32B 1.414(14) . ? 
Cl3 O31A 1.459(9) . ? 
Cl3 O34A 1.469(9) . ? 
Cl3 O31B 1.516(13) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N1* Co N1 93.10(15) . . Y 
N1* Co N1'* 82.86(16) . . Y 
N1 Co N1'* 90.42(16) . . Y 
N1* Co N3 88.04(17) . . Y 
N1 Co N3 177.82(19) . . Y 
N1'* Co N3 91.57(18) . . Y 
N1* Co N1' 174.31(16) . . Y 
N1 Co N1' 82.65(15) . . Y 
N1'* Co N1' 93.34(15) . . Y 
N3 Co N1' 96.33(17) . . Y 
N1* Co N4 95.12(18) . . Y 
N1 Co N4 88.08(19) . . Y 
N1'* Co N4 177.42(17) . . Y 
N3 Co N4 90.0(2) . . Y 
N1' Co N4 88.54(18) . . Y 
C6 N1 C2 118.5(4) . . ? 
C6 N1 Co 127.1(4) . . ? 
C2 N1 Co 114.3(3) . . ? 
N1 C2 C3 121.5(5) . . ? 
N1 C2 C2' 114.1(4) . . ? 
C3 C2 C2' 124.3(5) . . ? 
C4 C3 C2 119.4(5) . . ? 
C4 C3 H3 120.3 . . ? 
C2 C3 H3 120.3 . . ? 
C5 C4 C3 119.1(5) . . ? 
C5 C4 H4 120.5 . . ? 
C3 C4 H4 120.5 . . ? 
C4 C5 C6 119.3(5) . . ? 
C4 C5 H5 120.3 . . ? 
C6 C5 H5 120.3 . . ? 
N1 C6 C5 122.1(5) . . ? 
N1 C6 H6 119.0 . . ? 
C5 C6 H6 119.0 . . ? 
C2' N1' C6' 118.2(4) . . ? 
C2' N1' Co 114.2(3) . . ? 
C6' N1' Co 127.6(3) . . ? 
N1' C2' C3' 121.6(4) . . ? 
N1' C2' C2 114.2(4) . . ? 
C3' C2' C2 124.1(4) . . ? 
C4' C3' C2' 118.9(5) . . ? 
C4' C3' H3' 120.5 . . ? 
C2' C3' H3' 120.5 . . ? 
C5' C4' C3' 119.2(5) . . ? 
C5' C4' H4' 120.4 . . ? 
C3' C4' H4' 120.4 . . ? 
C4' C5' C6' 119.7(5) . . ? 
C4' C5' H5' 120.2 . . ? 
C6' C5' H5' 120.2 . . ? 
N1' C6' C5' 122.3(5) . . ? 
N1' C6' H6' 118.8 . . ? 
C5' C6' H6' 118.8 . . ? 
C6* N1* C2* 118.7(4) . . ? 
C6* N1* Co 127.1(4) . . ? 
C2* N1* Co 114.2(3) . . ? 
N1* C2* C3* 121.2(5) . . ? 
N1* C2* C2'* 114.5(4) . . ? 
C3* C2* C2'* 124.2(5) . . ? 
C4* C3* C2* 119.7(6) . . ? 
C4* C3* H3* 120.2 . . ? 
C2* C3* H3* 120.2 . . ? 
C5* C4* C3* 119.1(6) . . ? 
C5* C4* H4* 120.5 . . ? 
C3* C4* H4* 120.5 . . ? 
C4* C5* C6* 119.5(5) . . ? 
C4* C5* H5* 120.2 . . ? 
C6* C5* H5* 120.2 . . ? 
N1* C6* C5* 121.7(5) . . ? 
N1* C6* H6* 119.1 . . ? 
C5* C6* H6* 119.1 . . ? 
C6'* N1'* C2'* 118.8(4) . . ? 
C6'* N1'* Co 126.6(3) . . ? 
C2'* N1'* Co 114.5(3) . . ? 
N1'* C2'* C3'* 122.0(4) . . ? 
N1'* C2'* C2* 113.6(4) . . ? 
C3'* C2'* C2* 124.4(4) . . ? 
C2'* C3'* C4'* 118.9(5) . . ? 
C2'* C3'* H3'* 120.6 . . ? 
C4'* C3'* H3'* 120.6 . . ? 
C5'* C4'* C3'* 118.9(5) . . ? 
C5'* C4'* H4'* 120.6 . . ? 
C3'* C4'* H4'* 120.6 . . ? 
C6'* C5'* C4'* 119.0(5) . . ? 
C6'* C5'* H5'* 120.5 . . ? 
C4'* C5'* H5'* 120.5 . . ? 
N1'* C6'* C5'* 122.4(4) . . ? 
N1'* C6'* H6'* 118.8 . . ? 
C5'* C6'* H6'* 118.8 . . ? 
Co N3 H3A 109.5 . . ? 
Co N3 H3B 109.5 . . ? 
H3A N3 H3B 109.5 . . ? 
Co N3 H3C 109.5 . . ? 
H3A N3 H3C 109.5 . . ? 
H3B N3 H3C 109.5 . . ? 
Co N4 H4A 109.5 . . ? 
Co N4 H4B 109.5 . . ? 
H4A N4 H4B 109.5 . . ? 
Co N4 H4C 109.5 . . ? 
H4A N4 H4C 109.5 . . ? 
H4B N4 H4C 109.5 . . ? 
O13B Cl1 O11A 12.8(19) . . ? 
O13B Cl1 O12B 109.8(7) . . ? 
O11A Cl1 O12B 107(2) . . ? 
O13B Cl1 O13A 111(2) . . ? 
O11A Cl1 O13A 110.0(14) . . ? 
O12B Cl1 O13A 5(3) . . ? 
O13B Cl1 O11B 110.1(8) . . ? 
O11A Cl1 O11B 100.3(18) . . ? 
O12B Cl1 O11B 110.4(8) . . ? 
O13A Cl1 O11B 114(2) . . ? 
O13B Cl1 O14A 98(2) . . ? 
O11A Cl1 O14A 109.6(14) . . ? 
O12B Cl1 O14A 115(2) . . ? 
O13A Cl1 O14A 109.3(15) . . ? 
O11B Cl1 O14A 114(2) . . ? 
O13B Cl1 O12A 119(2) . . ? 
O11A Cl1 O12A 109.6(14) . . ? 
O12B Cl1 O12A 107(2) . . ? 
O13A Cl1 O12A 109.6(14) . . ? 
O11B Cl1 O12A 9(2) . . ? 
O14A Cl1 O12A 108.8(14) . . ? 
O13B Cl1 O14B 109.1(8) . . ? 
O11A Cl1 O14B 121.1(19) . . ? 
O12B Cl1 O14B 108.8(8) . . ? 
O13A Cl1 O14B 104(2) . . ? 
O11B Cl1 O14B 108.6(8) . . ? 
O14A Cl1 O14B 11(2) . . ? 
O12A Cl1 O14B 102(2) . . ? 
O23A Cl2A O21A 122.8(13) . . ? 
O23A Cl2A O24A 101.6(10) . . ? 
O21A Cl2A O24A 109.9(11) . . ? 
O23A Cl2A O22A 118.8(11) . . ? 
O21A Cl2A O22A 102.3(10) . . ? 
O24A Cl2A O22A 98.7(10) . . ? 
O21B Cl2B O22B 114.8(8) . . ? 
O21B Cl2B O23B 114.5(8) . . ? 
O22B Cl2B O23B 104.4(7) . . ? 
O21B Cl2B O24B 105.8(8) . . ? 
O22B Cl2B O24B 111.7(9) . . ? 
O23B Cl2B O24B 105.4(8) . . ? 
O34B Cl3 O33A 34.2(9) . . ? 
O34B Cl3 O32A 135.7(11) . . ? 
O33A Cl3 O32A 119.8(6) . . ? 
O34B Cl3 O33B 118.4(13) . . ? 
O33A Cl3 O33B 124.2(14) . . ? 
O32A Cl3 O33B 105.8(14) . . ? 
O34B Cl3 O32B 110.7(12) . . ? 
O33A Cl3 O32B 122.6(11) . . ? 
O32A Cl3 O32B 42.3(10) . . ? 
O33B Cl3 O32B 112.5(12) . . ? 
O34B Cl3 O31A 113.2(13) . . ? 
O33A Cl3 O31A 111.4(7) . . ? 
O32A Cl3 O31A 110.5(6) . . ? 
O33B Cl3 O31A 15.1(14) . . ? 
O32B Cl3 O31A 126.0(12) . . ? 
O34B Cl3 O34A 69.2(10) . . ? 
O33A Cl3 O34A 102.8(6) . . ? 
O32A Cl3 O34A 106.4(7) . . ? 
O33B Cl3 O34A 92.7(12) . . ? 
O32B Cl3 O34A 64.5(11) . . ? 
O31A Cl3 O34A 104.4(6) . . ? 
O34B Cl3 O31B 105.5(11) . . ? 
O33A Cl3 O31B 71.6(9) . . ? 
O32A Cl3 O31B 63.8(9) . . ? 
O33B Cl3 O31B 105.5(12) . . ? 
O32B Cl3 O31B 102.4(11) . . ? 
O31A Cl3 O31B 94.5(10) . . ? 
O34A Cl3 O31B 160.9(8) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N1* Co N1 C6 0.7(5) . . . . ? 
N1'* Co N1 C6 83.6(5) . . . . ? 
N3 Co N1 C6 -121(4) . . . . ? 
N1' Co N1 C6 176.9(5) . . . . ? 
N4 Co N1 C6 -94.3(5) . . . . ? 
N1* Co N1 C2 177.0(3) . . . . ? 
N1'* Co N1 C2 -100.2(3) . . . . ? 
N3 Co N1 C2 55(4) . . . . ? 
N1' Co N1 C2 -6.8(3) . . . . ? 
N4 Co N1 C2 81.9(4) . . . . ? 
C6 N1 C2 C3 3.0(7) . . . . ? 
Co N1 C2 C3 -173.6(4) . . . . ? 
C6 N1 C2 C2' -175.4(5) . . . . ? 
Co N1 C2 C2' 8.0(5) . . . . ? 
N1 C2 C3 C4 -1.4(9) . . . . ? 
C2' C2 C3 C4 176.8(5) . . . . ? 
C2 C3 C4 C5 -1.4(10) . . . . ? 
C3 C4 C5 C6 2.5(11) . . . . ? 
C2 N1 C6 C5 -1.9(9) . . . . ? 
Co N1 C6 C5 174.3(5) . . . . ? 
C4 C5 C6 N1 -0.9(10) . . . . ? 
N1* Co N1' C2' 46.2(17) . . . . ? 
N1 Co N1' C2' 4.3(3) . . . . ? 
N1'* Co N1' C2' 94.3(3) . . . . ? 
N3 Co N1' C2' -173.8(3) . . . . ? 
N4 Co N1' C2' -84.0(4) . . . . ? 
N1* Co N1' C6' -130.9(15) . . . . ? 
N1 Co N1' C6' -172.9(4) . . . . ? 
N1'* Co N1' C6' -82.9(4) . . . . ? 
N3 Co N1' C6' 9.1(4) . . . . ? 
N4 Co N1' C6' 98.9(4) . . . . ? 
C6' N1' C2' C3' 0.3(7) . . . . ? 
Co N1' C2' C3' -177.1(4) . . . . ? 
C6' N1' C2' C2 176.2(4) . . . . ? 
Co N1' C2' C2 -1.2(5) . . . . ? 
N1 C2 C2' N1' -4.5(6) . . . . ? 
C3 C2 C2' N1' 177.2(5) . . . . ? 
N1 C2 C2' C3' 171.4(4) . . . . ? 
C3 C2 C2' C3' -7.0(8) . . . . ? 
N1' C2' C3' C4' 0.3(8) . . . . ? 
C2 C2' C3' C4' -175.2(5) . . . . ? 
C2' C3' C4' C5' 0.2(8) . . . . ? 
C3' C4' C5' C6' -1.3(9) . . . . ? 
C2' N1' C6' C5' -1.5(8) . . . . ? 
Co N1' C6' C5' 175.6(4) . . . . ? 
C4' C5' C6' N1' 2.0(9) . . . . ? 
N1 Co N1* C6* -91.4(4) . . . . ? 
N1'* Co N1* C6* 178.5(4) . . . . ? 
N3 Co N1* C6* 86.7(4) . . . . ? 
N1' Co N1* C6* -133.0(15) . . . . ? 
N4 Co N1* C6* -3.1(4) . . . . ? 
N1 Co N1* C2* 86.6(3) . . . . ? 
N1'* Co N1* C2* -3.5(3) . . . . ? 
N3 Co N1* C2* -95.3(3) . . . . ? 
N1' Co N1* C2* 45.0(17) . . . . ? 
N4 Co N1* C2* 174.9(3) . . . . ? 
C6* N1* C2* C3* -0.8(7) . . . . ? 
Co N1* C2* C3* -178.9(4) . . . . ? 
C6* N1* C2* C2'* 179.3(4) . . . . ? 
Co N1* C2* C2'* 1.2(5) . . . . ? 
N1* C2* C3* C4* 0.8(8) . . . . ? 
C2'* C2* C3* C4* -179.3(5) . . . . ? 
C2* C3* C4* C5* 0.7(9) . . . . ? 
C3* C4* C5* C6* -2.2(10) . . . . ? 
C2* N1* C6* C5* -0.9(7) . . . . ? 
Co N1* C6* C5* 177.0(4) . . . . ? 
C4* C5* C6* N1* 2.4(9) . . . . ? 
N1* Co N1'* C6'* -178.7(4) . . . . ? 
N1 Co N1'* C6'* 88.2(4) . . . . ? 
N3 Co N1'* C6'* -90.9(4) . . . . ? 
N1' Co N1'* C6'* 5.5(4) . . . . ? 
N4 Co N1'* C6'* 143(4) . . . . ? 
N1* Co N1'* C2'* 5.3(3) . . . . ? 
N1 Co N1'* C2'* -87.8(3) . . . . ? 
N3 Co N1'* C2'* 93.1(3) . . . . ? 
N1' Co N1'* C2'* -170.4(3) . . . . ? 
N4 Co N1'* C2'* -33(4) . . . . ? 
C6'* N1'* C2'* C3'* -1.3(7) . . . . ? 
Co N1'* C2'* C3'* 174.9(4) . . . . ? 
C6'* N1'* C2'* C2* 177.7(4) . . . . ? 
Co N1'* C2'* C2* -6.0(5) . . . . ? 
N1* C2* C2'* N1'* 3.2(6) . . . . ? 
C3* C2* C2'* N1'* -176.7(5) . . . . ? 
N1* C2* C2'* C3'* -177.8(5) . . . . ? 
C3* C2* C2'* C3'* 2.3(8) . . . . ? 
N1'* C2'* C3'* C4'* -0.2(8) . . . . ? 
C2* C2'* C3'* C4'* -179.1(5) . . . . ? 
C2'* C3'* C4'* C5'* 1.7(8) . . . . ? 
C3'* C4'* C5'* C6'* -1.7(7) . . . . ? 
C2'* N1'* C6'* C5'* 1.3(7) . . . . ? 
Co N1'* C6'* C5'* -174.5(3) . . . . ? 
C4'* C5'* C6'* N1'* 0.2(7) . . . . ? 

loop_ 
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_distance_DH 
_geom_hbond_distance_HA 
_geom_hbond_distance_DA 
_geom_hbond_angle_DHA 
_geom_hbond_site_symmetry_A 
N3 H3A O34B  0.89 2.26 2.963(15) 135.3 2_645 
N3 H3A O14B  0.89 2.32 2.94(3) 125.9 2 
N3 H3A O14A  0.89 2.47 3.06(4) 123.7 2 
N3 H3A O33A  0.89 2.75 3.313(12) 122.4 2_645 
N3 H3A O34A  0.89 3.08 3.942(12) 163.8 2_645 
N3 H3A Cl3  0.89 3.56 4.297(5) 141.5 2_645 
N3 H3B O23B  0.89 2.08 2.952(13) 165.3 1_455 
N3 H3B O23A  0.89 2.14 2.974(16) 156.9 1_455 
N3 H3B Cl2B  0.89 3.21 3.984(6) 147.5 1_455 
N3 H3B O22B  0.89 3.28 3.890(13) 127.8 1_455 
N3 H3B Cl2A  0.89 3.28 4.089(11) 151.6 1_455 
N3 H3C O12A  0.89 2.38 3.05(4) 132.4 2 
N3 H3C O11B  0.89 2.46 3.17(3) 137.0 2 
N3 H3C O31A  0.89 2.95 3.711(12) 144.5 3_665 
N3 H3C O33B  0.89 2.97 3.74(2) 145.1 3_665 
N3 H3C Cl1  0.89 3.15 3.656(4) 118.2 2 
N4 H4A O31B  0.89 2.18 2.973(15) 148.3 1_445 
N4 H4A O32A  0.89 2.91 3.456(12) 121.6 1_445 
N4 H4A O22B  0.89 3.23 3.896(11) 133.5 3_655 
N4 H4A N4  0.89 3.29 3.744(9) 113.9 3 
N4 H4B O32A  0.89 2.25 3.085(10) 156.4 3_665 
N4 H4B O33B  0.89 2.53 3.32(3) 147.1 3_665 
N4 H4B O31A  0.89 2.56 3.306(15) 141.7 3_665 
N4 H4B O31B  0.89 2.58 3.28(2) 135.6 3_665 
N4 H4B Cl3  0.89 2.90 3.759(5) 164.2 3_665 
N4 H4B O32B  0.89 3.02 3.88(3) 164.4 3_665 
N4 H4C O22B  0.89 2.16 2.981(12) 154.0 1_455 
N4 H4C O23B  0.89 2.89 3.690(14) 151.1 1_455 
N4 H4C Cl2B  0.89 3.11 3.986(8) 167.7 1_455 
N4 H4C O23A  0.89 3.22 3.998(19) 147.0 1_455 
N4 H4C O22A  0.89 3.51 4.39(2) 169.9 1_455 
N4 H4C Cl2A  0.89 3.55 4.411(12) 164.9 1_455 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.97 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.228 
_refine_diff_density_min   -0.733 
_refine_diff_density_rms    0.104 

#===END

data_af9

_database_code_CSD	169188

_audit_creation_method            shelxl-97
_chemical_name_systematic
;
tetra(ammino)(2,2'-bipyridine)cobalt(III) perchlorate hydrate
;
_chemical_name_common             '[Co(bipy)(NH3)4](ClO4)2.5(Cl)0.5.1.5H2O'
_chemical_melting_point           ?
_chemical_formula_moiety          C10H23N6Cl3O11.5Co
_chemical_formula_sum
'c10 h20 cl3 co n6 o11.50'
_chemical_formula_weight          573.60
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'
'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'
'n'  'n'   0.0061   0.0033
'international tables vol c tables 4.2.6.8 and 6.1.1.4'
'o'  'o'   0.0106   0.0060
'international tables vol c tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            ORTHORHOMBIC
_symmetry_space_group_name_h-m    Pcca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
_cell_length_a                    18.499(3)
_cell_length_b                    32.113(5)
_cell_length_c                    14.620(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      8685(3)
_cell_formula_units_z             16
_cell_measurement_temperature     293(1)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       4.36
_cell_measurement_theta_max       11.90
_exptl_crystal_description        prism
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.36
_exptl_crystal_size_mid           0.36
_exptl_crystal_size_min           0.24
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.755
_exptl_crystal_density_method     'not measured'
_exptl_crystal_f_000              4672
_exptl_absorpt_coefficient_mu     1.227
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_process_details    'Walker, N. & Stuart, D (1983) Acta'
_exptl_absorpt_correction_t_min   0.3502
_exptl_absorpt_correction_t_max   0.7275
_exptl_absorpt_process_details    ?
_exptl_special_details
;
tetra(ammino)(2,2'-bipyridine)cobalt(III) perchlorate hydrate
;
_diffrn_ambient_temperature       293(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   'Enraf Nonius CAD4-MachS Diffractometer'
_diffrn_measurement_method        w
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   160
_diffrn_standards_decay_%         35
_diffrn_reflns_number             7680
_diffrn_reflns_av_r_equivalents   0.0000
_diffrn_reflns_av_sigmai/neti     0.0918
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        38
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.89
_diffrn_reflns_theta_max          25.05
_reflns_number_total              7680
_reflns_number_gt                 4202
_reflns_threshold_expression      >2sigma(i)
_computing_data_collection        'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement        'CAD-4 Software'
_computing_data_reduction         'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'shelxl-97 (sheldrick, 1997)'
_computing_molecular_graphics     
'ORTEPIII For WINDOWS (L. J. Farrugia, J. Appl'
_computing_publication_material   SHELXL-97
_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^)+(0.1768p)^2^+60.0270p] 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_number_reflns          7680
_refine_ls_number_parameters      619
_refine_ls_number_restraints      102
_refine_ls_r_factor_all           0.1637
_refine_ls_r_factor_gt            0.0990
_refine_ls_wr_factor_ref          0.3455
_refine_ls_wr_factor_gt           0.3061
_refine_ls_goodness_of_fit_ref    1.092
_refine_ls_restrained_s_all       1.090
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
co1 co 0.10140(8) 0.15308(5) 0.98174(10) 0.0324(4) uani 1 1 d . . .
n1 n 0.1960(5) 0.1563(3) 0.9253(6) 0.035(2) uani 1 1 d . . .
c2 c 0.2183(6) 0.1209(4) 0.8827(8) 0.038(3) uani 1 1 d . . .
c3 c 0.2831(7) 0.1185(5) 0.8370(9) 0.051(3) uani 1 1 d . . .
h3 h 0.2958 0.0943 0.8059 0.056 uiso 1 1 calc r . .
c4 c 0.3277(7) 0.1514(6) 0.8378(9) 0.061(4) uani 1 1 d . . .
h4 h 0.3734 0.1494 0.8115 0.067 uiso 1 1 calc r . .
c5 c 0.3053(7) 0.1889(5) 0.8787(10) 0.059(4) uani 1 1 d . . .
h5 h 0.3345 0.2124 0.8758 0.065 uiso 1 1 calc r . .
c6 c 0.2405(7) 0.1905(4) 0.9225(9) 0.049(3) uani 1 1 d . . .
h6 h 0.2262 0.2151 0.9509 0.054 uiso 1 1 calc r . .
n1' n 0.1091(5) 0.0950(3) 0.9472(6) 0.037(2) uani 1 1 d . . .
c2' c 0.1691(7) 0.0871(5) 0.8945(9) 0.049(3) uani 1 1 d . . .
c3' c 0.1798(8) 0.0470(5) 0.8565(11) 0.060(4) uani 1 1 d . . .
h3' h 0.2206 0.0412 0.8217 0.066 uiso 1 1 calc r . .
c4' c 0.1295(9) 0.0174(5) 0.8718(12) 0.072(5) uani 1 1 d . . .
h4' h 0.1361 -0.0089 0.8465 0.079 uiso 1 1 calc r . .
c5' c 0.0701(9) 0.0247(5) 0.9226(11) 0.067(4) uani 1 1 d . . .
h5' h 0.0352 0.0042 0.9317 0.074 uiso 1 1 calc r . .
c6' c 0.0630(8) 0.0643(4) 0.9611(10) 0.057(4) uani 1 1 d . . .
h6' h 0.0234 0.0693 0.9988 0.062 uiso 1 1 calc r . .
n2 n 0.0049(6) 0.1462(3) 1.0373(7) 0.046(3) uani 1 1 d . . .
h2a h -0.0106 0.1203 1.0281 0.051 uiso 1 1 calc r . .
h2b h -0.0259 0.1641 1.0117 0.051 uiso 1 1 calc r . .
h2c h 0.0075 0.1512 1.0971 0.051 uiso 1 1 calc r . .
n3 n 0.0980(5) 0.2120(3) 1.0116(7) 0.040(2) uani 1 1 d . . .
h3a h 0.0580 0.2173 1.0435 0.045 uiso 1 1 calc r . .
h3b h 0.0978 0.2268 0.9603 0.045 uiso 1 1 calc r . .
h3c h 0.1366 0.2187 1.0448 0.045 uiso 1 1 calc r . .
n4 n 0.1482(6) 0.1394(3) 1.0996(7) 0.047(3) uani 1 1 d . . .
h4a h 0.1215 0.1207 1.1294 0.052 uiso 1 1 calc r . .
h4b h 0.1522 0.1623 1.1332 0.052 uiso 1 1 calc r . .
h4c h 0.1919 0.1288 1.0891 0.052 uiso 1 1 calc r . .
n5 n 0.0557(6) 0.1655(3) 0.8647(6) 0.043(3) uani 1 1 d . . .
h5a h 0.0768 0.1506 0.8209 0.048 uiso 1 1 calc r . .
h5b h 0.0606 0.1925 0.8524 0.048 uiso 1 1 calc r . .
h5c h 0.0090 0.1590 0.8675 0.048 uiso 1 1 calc r . .
co2 co 0.11315(7) 0.35414(5) 0.50049(10) 0.0295(4) uani 1 1 d . . .
n1" n 0.0436(5) 0.3972(3) 0.4692(6) 0.035(2) uani 1 1 d . . .
c2" c 0.0686(7) 0.4257(4) 0.4088(8) 0.042(3) uani 1 1 d . . .
c3" c 0.0273(9) 0.4593(4) 0.3796(11) 0.063(4) uani 1 1 d . . .
h3" h 0.0468 0.4794 0.3410 0.069 uiso 1 1 calc r . .
c4" c -0.0424(8) 0.4620(4) 0.4091(13) 0.070(5) uani 1 1 d . . .
h4" h -0.0723 0.4833 0.3885 0.077 uiso 1 1 calc r . .
c5" c -0.0690(8) 0.4313(6) 0.4728(13) 0.074(5) uani 1 1 d . . .
h5" h -0.1163 0.4323 0.4943 0.082 uiso 1 1 calc r . .
c6" c -0.0235(7) 0.4015(5) 0.5001(11) 0.059(4) uani 1 1 d . . .
h6" h -0.0399 0.3825 0.5435 0.065 uiso 1 1 calc r . .
n1"' n 0.1753(5) 0.3858(3) 0.4177(6) 0.037(2) uani 1 1 d . . .
c2"' c 0.1433(6) 0.4185(4) 0.3785(8) 0.037(3) uani 1 1 d . . .
c3"' c 0.1794(8) 0.4438(5) 0.3174(10) 0.060(4) uani 1 1 d . . .
h3'" h 0.1557 0.4661 0.2900 0.066 uiso 1 1 calc r . .
c4"' c 0.2504(9) 0.4357(5) 0.2975(9) 0.059(4) uani 1 1 d . . .
h4"' h 0.2750 0.4515 0.2542 0.065 uiso 1 1 calc r . .
c5"' c 0.2827(8) 0.4055(5) 0.3407(10) 0.061(4) uani 1 1 d . . .
h5"' h 0.3317 0.4010 0.3309 0.068 uiso 1 1 calc r . .
c6"' c 0.2452(7) 0.3795(4) 0.4018(8) 0.043(3) uani 1 1 d . . .
h6"' h 0.2693 0.3579 0.4312 0.047 uiso 1 1 calc r . .
n2" n 0.1841(5) 0.3101(3) 0.5236(7) 0.036(2) uani 1 1 d . . .
h2a" h 0.2185 0.3198 0.5605 0.040 uiso 1 1 calc r . .
h2b" h 0.2037 0.3021 0.4709 0.040 uiso 1 1 calc r . .
h2c" h 0.1623 0.2885 0.5499 0.040 uiso 1 1 calc r . .
n3" n 0.0455(5) 0.3255(3) 0.5847(7) 0.044(3) uani 1 1 d . . .
h3a" h 0.0210 0.3443 0.6167 0.048 uiso 1 1 calc r . .
h3b" h 0.0704 0.3093 0.6227 0.048 uiso 1 1 calc r . .
h3c" h 0.0149 0.3100 0.5525 0.048 uiso 1 1 calc r . .
n4" n 0.0758(5) 0.3199(3) 0.3993(7) 0.043(2) uani 1 1 d . . .
h4a" h 0.1113 0.3043 0.3767 0.047 uiso 1 1 calc r . .
h4b" h 0.0586 0.3365 0.3555 0.047 uiso 1 1 calc r . .
h4c" h 0.0406 0.3035 0.4198 0.047 uiso 1 1 calc r . .
n5" n 0.1519(5) 0.3867(3) 0.6033(6) 0.039(2) uani 1 1 d . . .
h5a" h 0.1213 0.4072 0.6170 0.042 uiso 1 1 calc r . .
h5b" h 0.1945 0.3975 0.5878 0.042 uiso 1 1 calc r . .
h5c" h 0.1574 0.3703 0.6518 0.042 uiso 1 1 calc r . .
cl1 cl 0.0000 0.06811(17) 0.2500 0.0666(15) uani 1 2 d s . .
o11 o 0.0000 0.0268(10) 0.2500 0.152(6) uiso 1 2 d s . .
o12 o 0.049(2) 0.0779(13) 0.331(3) 0.152(6) uiso 0.50 1 d p . .
o13 o -0.075(2) 0.0835(13) 0.281(3) 0.152(6) uiso 0.50 1 d p . .
o14 o 0.006(3) 0.0817(14) 0.167(3) 0.152(6) uiso 0.50 1 d p . .
cl2 cl 0.0000 0.43291(14) 0.7500 0.0439(10) uani 1 2 d s . .
o21 o 0.0000 0.3871(7) 0.7500 0.119(7) uani 1 2 d su . .
o22 o 0.0136(17) 0.4439(9) 0.655(2) 0.102(9) uani 0.50 1 d pu . .
o23 o 0.0635(16) 0.4510(10) 0.795(2) 0.103(9) uani 0.50 1 d pu . .
o24 o -0.0600(13) 0.4507(8) 0.781(2) 0.079(7) uani 0.50 1 d pu . .
cl3 cl 0.0000 0.22087(16) 0.2500 0.0457(11) uani 1 2 d s . .
o31 o 0.0329(13) 0.2293(8) 0.3407(16) 0.070(6) uani 0.50 1 d pu . .
o32 o 0.0670(16) 0.2100(9) 0.210(2) 0.090(8) uani 0.50 1 d pu . .
o33 o -0.025(2) 0.2517(13) 0.207(3) 0.143(13) uani 0.50 1 d pu . .
o34 o -0.0337(17) 0.1881(11) 0.293(2) 0.104(9) uani 0.50 1 d pu . .
cl4 cl 0.35735(19) 0.29143(11) 0.3178(2) 0.0522(8) uani 1 1 d . . .
o41a o 0.3864(14) 0.3220(8) 0.3768(17) 0.065(7) uani 0.50 1 d pu a 1
o42a o 0.3919(19) 0.2515(11) 0.321(3) 0.088(11) uani 0.50 1 d pu a 1
o43a o 0.281(2) 0.2825(14) 0.355(3) 0.078(12) uani 0.50 1 d pu a 1
o44a o 0.3445(12) 0.3074(7) 0.2277(15) 0.049(5) uani 0.50 1 d pu a 1
o41b o 0.3925(15) 0.3304(8) 0.335(2) 0.073(8) uani 0.50 1 d pu a 2
o42b o 0.4135(14) 0.2614(8) 0.335(2) 0.059(7) uani 0.50 1 d pu a 2
o43b o 0.2986(18) 0.2852(12) 0.373(2) 0.061(9) uani 0.50 1 d pu a 2
o44b o 0.3356(15) 0.2878(8) 0.2206(18) 0.069(7) uani 0.50 1 d pu a 2
cl5 cl 0.13264(18) 0.33405(13) 0.1512(2) 0.0584(10) uani 1 1 d . b 2
o51 o 0.0800(6) 0.3596(4) 0.1956(8) 0.082(4) uani 1 1 d . b 2
o52 o 0.0959(8) 0.3106(4) 0.0838(9) 0.100(4) uani 1 1 d . b 2
o53 o 0.1626(7) 0.3070(4) 0.2198(8) 0.087(4) uani 1 1 d . b 2
o54 o 0.1879(6) 0.3587(4) 0.1088(10) 0.096(4) uani 1 1 d . b 2
cl6 cl 0.07435(19) 0.22967(11) 0.5456(3) 0.0574(9) uani 1 1 d . c 2
cl7 cl 0.7500 0.5000 0.4436(4) 0.0566(13) uani 1 2 d s . 2
o71 o 0.8058(16) 0.4966(10) 0.367(2) 0.105(4) uiso 0.50 1 d p . 2
o72 o 0.7385(16) 0.5461(9) 0.455(2) 0.105(4) uiso 0.50 1 d p . 2
o73 o 0.7967(16) 0.4867(9) 0.516(2) 0.105(4) uiso 0.50 1 d p . 2
o74 o 0.6871(17) 0.4764(10) 0.415(2) 0.105(4) uiso 0.50 1 d p . 2
cl8 cl 0.3467(3) 0.07678(18) 0.0806(3) 0.0837(14) uani 1 1 d . d 2
o81 o 0.3792(11) 0.0498(6) 0.1391(14) 0.145(6) uani 1 1 d u d 2
o82a o 0.375(2) 0.1132(14) 0.047(3) 0.145(8) uiso 0.50 1 d p e 1
o83a o 0.303(2) 0.1142(13) 0.077(3) 0.145(8) uiso 0.50 1 d p e 1
o84a o 0.295(2) 0.0467(13) 0.032(3) 0.145(8) uiso 0.50 1 d p f 1
o82b o 0.400(2) 0.1070(13) 0.113(3) 0.141(8) uiso 0.50 1 d p d 2
o83b o 0.294(2) 0.0953(13) 0.131(3) 0.141(8) uiso 0.50 1 d p d 2
o84b o 0.383(2) 0.0760(13) -0.002(3) 0.141(8) uiso 0.50 1 d p d 2
o1 o 0.2176(6) 0.2258(4) 0.1446(8) 0.085(4) uani 1 1 d . g 2
o2 o 0.0000 0.0944(5) 0.7500 0.080(5) uani 1 2 d s h 2
o3 o 0.1530(7) 0.1828(4) 0.7046(8) 0.088(4) uani 1 1 d . i 2
o4 o 0.1761(16) 0.0429(9) 0.169(2) 0.106(9) uiso 0.50 1 d p j 2
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 0.0322(8) 0.0407(8) 0.0244(7) 0.0009(6) 0.0031(6) 0.0023(7)
n1 0.038(5) 0.038(5) 0.029(5) -0.002(4) -0.001(4) 0.003(4)
c2 0.037(6) 0.041(6) 0.036(6) -0.006(5) 0.004(5) 0.004(5)
c3 0.034(7) 0.071(9) 0.046(8) -0.007(7) 0.003(6) 0.004(7)
c4 0.030(7) 0.114(13) 0.039(7) -0.003(8) 0.007(6) -0.009(8)
c5 0.043(8) 0.084(11) 0.050(8) -0.015(8) 0.004(7) -0.022(8)
c6 0.052(8) 0.046(7) 0.048(8) -0.005(6) -0.003(7) -0.018(6)
n1' 0.040(5) 0.040(5) 0.030(5) 0.004(4) 0.005(4) 0.005(5)
c2' 0.038(7) 0.062(8) 0.046(7) -0.006(7) 0.006(6) 0.011(6)
c3' 0.055(9) 0.053(8) 0.072(10) -0.010(8) 0.017(8) 0.008(7)
c4' 0.079(11) 0.044(8) 0.094(13) -0.026(8) 0.011(10) -0.006(8)
c5' 0.079(11) 0.044(8) 0.079(11) 0.004(8) 0.032(9) -0.014(8)
c6' 0.073(10) 0.044(7) 0.053(8) 0.001(6) 0.034(8) -0.004(7)
n2 0.045(6) 0.044(6) 0.049(6) 0.005(5) 0.009(5) 0.002(5)
n3 0.041(5) 0.050(6) 0.031(5) 0.002(5) 0.002(5) -0.003(5)
n4 0.055(7) 0.053(6) 0.033(5) 0.008(5) 0.006(5) 0.011(5)
n5 0.043(6) 0.063(7) 0.023(5) 0.000(5) 0.002(4) 0.001(5)
co2 0.0235(7) 0.0402(8) 0.0247(7) 0.0002(6) 0.0015(6) 0.0007(6)
n1" 0.033(5) 0.041(5) 0.032(5) -0.001(4) -0.001(4) 0.004(4)
c2" 0.052(7) 0.039(7) 0.036(7) 0.003(5) -0.008(6) 0.004(6)
c3" 0.067(10) 0.043(8) 0.078(11) 0.024(7) 0.005(9) 0.013(7)
c4" 0.055(9) 0.044(8) 0.111(14) 0.015(9) -0.018(10) 0.019(7)
c5" 0.038(8) 0.093(13) 0.092(13) 0.002(11) 0.008(8) 0.017(8)
c6" 0.029(6) 0.087(10) 0.061(9) -0.001(8) 0.002(7) 0.021(7)
n1"' 0.034(5) 0.052(6) 0.026(5) 0.000(4) 0.010(4) -0.005(5)
c2"' 0.040(7) 0.042(6) 0.030(6) 0.012(5) 0.000(5) -0.001(6)
c3"' 0.062(9) 0.060(9) 0.058(9) 0.017(7) -0.003(8) -0.009(8)
c4"' 0.061(9) 0.077(10) 0.040(7) 0.017(7) 0.005(7) -0.008(8)
c5"' 0.054(8) 0.082(11) 0.049(8) -0.010(8) 0.007(7) -0.031(8)
c6"' 0.032(6) 0.060(8) 0.036(6) 0.004(6) 0.015(6) 0.003(6)
n2" 0.032(5) 0.027(5) 0.049(6) 0.007(4) 0.012(5) 0.003(4)
n3" 0.031(5) 0.056(6) 0.044(6) 0.002(5) 0.009(5) -0.003(5)
n4" 0.036(5) 0.057(6) 0.036(6) -0.005(5) -0.005(5) -0.006(5)
n5" 0.037(5) 0.053(6) 0.025(5) -0.008(4) -0.001(4) -0.006(5)
cl1 0.095(4) 0.056(3) 0.048(3) 0.000 -0.012(3) 0.000
cl2 0.051(3) 0.046(2) 0.034(2) 0.000 0.004(2) 0.000
o21 0.129(11) 0.106(10) 0.122(10) 0.000 0.004(9) 0.000
o22 0.117(12) 0.104(11) 0.085(11) 0.009(9) 0.012(9) -0.001(9)
o23 0.096(12) 0.102(12) 0.110(12) -0.003(9) -0.016(9) -0.008(9)
o24 0.071(10) 0.074(10) 0.092(10) -0.011(8) 0.012(9) 0.003(8)
cl3 0.040(2) 0.063(3) 0.035(2) 0.000 -0.0037(19) 0.000
o31 0.079(10) 0.076(9) 0.056(9) -0.013(8) -0.014(8) 0.008(8)
o32 0.093(11) 0.080(11) 0.098(11) 0.004(9) 0.013(9) 0.015(9)
o33 0.156(16) 0.132(15) 0.139(16) 0.018(10) -0.005(10) 0.010(10)
o34 0.103(12) 0.109(12) 0.101(12) 0.025(9) -0.002(9) -0.009(9)
cl4 0.057(2) 0.060(2) 0.0398(17) 0.0083(15) -0.0052(16) 0.0042(17)
o41a 0.064(10) 0.072(10) 0.059(10) -0.011(8) -0.012(8) -0.002(8)
o42a 0.090(14) 0.080(14) 0.093(14) -0.001(9) -0.001(9) 0.009(9)
o43a 0.075(15) 0.082(14) 0.076(15) -0.001(9) 0.005(9) 0.001(9)
o44a 0.058(9) 0.052(9) 0.038(8) 0.005(7) -0.007(7) -0.004(8)
o41b 0.070(10) 0.069(10) 0.079(11) 0.007(9) 0.000(9) -0.013(8)
o42b 0.053(10) 0.056(10) 0.069(10) 0.005(8) -0.015(8) 0.003(8)
o43b 0.057(12) 0.071(12) 0.054(11) -0.001(8) 0.011(9) -0.011(9)
o44b 0.075(11) 0.069(10) 0.062(10) 0.005(9) -0.003(8) 0.011(9)
cl5 0.0398(17) 0.084(3) 0.0511(19) 0.0002(19) 0.0044(16) 0.0034(18)
o51 0.068(7) 0.093(8) 0.084(8) 0.005(7) 0.032(7) 0.018(6)
o52 0.120(11) 0.096(9) 0.083(9) -0.014(8) -0.020(8) -0.009(9)
o53 0.088(8) 0.099(9) 0.076(8) -0.001(7) -0.011(7) 0.022(7)
o54 0.070(7) 0.087(9) 0.130(11) -0.011(8) 0.048(8) -0.029(7)
cl6 0.0506(19) 0.054(2) 0.068(2) -0.0060(17) 0.0002(18) -0.0103(16)
cl7 0.052(3) 0.066(3) 0.052(3) 0.000 0.000 0.020(3)
cl8 0.070(3) 0.104(4) 0.077(3) 0.019(3) 0.004(2) 0.012(3)
o81 0.150(10) 0.141(10) 0.144(10) 0.033(8) -0.012(8) 0.007(8)
o1 0.078(8) 0.101(9) 0.074(8) -0.031(7) -0.030(7) 0.012(7)
o2 0.090(12) 0.080(11) 0.069(10) 0.000 -0.032(9) 0.000
o3 0.096(9) 0.105(9) 0.062(7) 0.003(7) -0.004(7) -0.011(8)
_geom_special_details
;
 all esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  the cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  an approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
co1 n1 1.938(10) . Y
co1 n1' 1.938(10) . Y
co1 n3 1.942(10) . Y
co1 n5 1.949(9) . Y
co1 n2 1.974(10) . Y
co1 n4 1.977(10) . Y
n1 c2 1.361(14) . ?
n1 c6 1.374(15) . ?
c2 c3 1.373(17) . ?
c2 c2' 1.426(18) . ?
c3 c4 1.34(2) . ?
c4 c5 1.41(2) . ?
c5 c6 1.359(19) . ?
n1' c6' 1.319(16) . ?
n1' c2' 1.375(15) . ?
c2' c3' 1.418(19) . ?
c3' c4' 1.35(2) . ?
c4' c5' 1.35(2) . ?
c5' c6' 1.40(2) . ?
co2 n1" 1.943(9) . Y
co2 n1"' 1.953(9) . Y
co2 n2" 1.957(9) . Y
co2 n5" 1.967(9) . Y
co2 n4" 1.968(10) . Y
co2 n3" 1.982(10) . Y
n1" c6" 1.328(16) . ?
n1" c2" 1.353(15) . ?
c2" c3" 1.390(18) . ?
c2" c2"' 1.470(17) . ?
c3" c4" 1.36(2) . ?
c4" c5" 1.44(2) . ?
c5" c6" 1.34(2) . ?
n1"' c6"' 1.330(15) . ?
n1"' c2"' 1.336(15) . ?
c2"' c3"' 1.378(18) . ?
c3"' c4"' 1.37(2) . ?
c4"' c5"' 1.30(2) . ?
c5"' c6"' 1.406(18) . ?
cl1 o14 1.29(4) 4 ?
cl1 o14 1.29(4) . ?
cl1 o11 1.33(3) . ?
cl1 o12 1.52(4) 4 ?
cl1 o12 1.52(4) . ?
cl1 o13 1.54(4) 4 ?
cl1 o13 1.54(4) . ?
o12 o14 1.04(5) 4 ?
o12 o13 1.70(6) 4 ?
o13 o14 1.48(5) 4 ?
o13 o12 1.70(6) 4 ?
o14 o12 1.04(5) 4 ?
o14 o13 1.48(5) 4 ?
cl2 o24 1.33(2) 4_556 ?
cl2 o24 1.33(2) . ?
cl2 o22 1.46(3) . ?
cl2 o22 1.46(3) 4_556 ?
cl2 o23 1.47(3) . ?
cl2 o23 1.47(3) 4_556 ?
cl2 o21 1.47(2) . ?
o22 o24 1.29(4) 4_556 ?
o22 o23 1.62(4) 4_556 ?
o23 o24 1.12(3) 4_556 ?
o23 o22 1.62(4) 4_556 ?
o24 o23 1.12(3) 4_556 ?
o24 o22 1.29(4) 4_556 ?
cl3 o33 1.26(4) 4 ?
cl3 o33 1.26(4) . ?
cl3 o34 1.37(3) . ?
cl3 o34 1.37(3) 4 ?
cl3 o32 1.41(3) . ?
cl3 o32 1.41(3) 4 ?
cl3 o31 1.48(2) 4 ?
cl3 o31 1.48(2) . ?
o31 o33 1.01(4) 4 ?
o32 o34 0.94(3) 4 ?
o33 o31 1.01(4) 4 ?
o33 o33 1.55(8) 4 ?
o34 o32 0.94(3) 4 ?
o34 o34 1.77(6) 4 ?
cl4 o43b 1.37(3) . ?
cl4 o41a 1.41(2) . ?
cl4 o41b 1.43(3) . ?
cl4 o44a 1.43(2) . ?
cl4 o42a 1.43(3) . ?
cl4 o42b 1.44(3) . ?
cl4 o44b 1.48(3) . ?
cl4 o43a 1.53(4) . ?
cl5 o52 1.413(13) . ?
cl5 o51 1.429(11) . ?
cl5 o54 1.434(11) . ?
cl5 o53 1.438(12) . ?
cl7 o73 1.43(3) . ?
cl7 o73 1.43(3) 2_665 ?
cl7 o74 1.45(3) 2_665 ?
cl7 o74 1.45(3) . ?
cl7 o72 1.51(3) . ?
cl7 o72 1.51(3) 2_665 ?
cl7 o71 1.53(3) . ?
cl7 o71 1.53(3) 2_665 ?
o71 o74 1.12(4) 2_665 ?
o72 o73 1.52(4) 2_665 ?
o72 o74 1.66(4) 2_665 ?
o73 o72 1.52(4) 2_665 ?
o74 o71 1.12(4) 2_665 ?
o74 o72 1.66(4) 2_665 ?
cl8 o83b 1.35(4) . ?
cl8 o81 1.358(18) . ?
cl8 o84b 1.39(4) . ?
cl8 o82b 1.46(4) . ?
o82a o83a 1.41(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
n1 co1 n1' 82.8(4) . . Y
n1 co1 n3 94.2(4) . . Y
n1' co1 n3 176.8(4) . . Y
n1 co1 n5 90.4(4) . . Y
n1' co1 n5 90.0(4) . . Y
n3 co1 n5 89.1(4) . . Y
n1 co1 n2 176.5(4) . . Y
n1' co1 n2 93.8(4) . . Y
n3 co1 n2 89.2(4) . . Y
n5 co1 n2 89.5(5) . . Y
n1 co1 n4 89.3(4) . . Y
n1' co1 n4 88.9(4) . . Y
n3 co1 n4 92.0(4) . . Y
n5 co1 n4 178.9(5) . . Y
n2 co1 n4 90.7(4) . . Y
c2 n1 c6 118.3(10) . . ?
c2 n1 co1 115.1(8) . . ?
c6 n1 co1 126.6(8) . . ?
n1 c2 c3 122.2(12) . . ?
n1 c2 c2' 112.7(10) . . ?
c3 c2 c2' 125.0(12) . . ?
c4 c3 c2 119.3(14) . . ?
c3 c4 c5 119.7(13) . . ?
c6 c5 c4 119.6(14) . . ?
c5 c6 n1 120.7(13) . . ?
c6' n1' c2' 118.2(11) . . ?
c6' n1' co1 129.2(9) . . ?
c2' n1' co1 112.4(9) . . ?
n1' c2' c3' 119.9(13) . . ?
n1' c2' c2 116.4(11) . . ?
c3' c2' c2 123.7(12) . . ?
c4' c3' c2' 118.7(14) . . ?
c3' c4' c5' 122.1(14) . . ?
c4' c5' c6' 117.3(14) . . ?
n1' c6' c5' 123.8(13) . . ?
n1" co2 n1"' 82.7(4) . . Y
n1" co2 n2" 176.3(4) . . Y
n1"' co2 n2" 95.1(4) . . Y
n1" co2 n5" 92.4(4) . . Y
n1"' co2 n5" 89.0(4) . . Y
n2" co2 n5" 90.5(4) . . Y
n1" co2 n4" 89.3(4) . . Y
n1"' co2 n4" 91.8(4) . . Y
n2" co2 n4" 87.8(4) . . Y
n5" co2 n4" 178.2(5) . . Y
n1" co2 n3" 93.4(4) . . Y
n1"' co2 n3" 176.0(4) . . Y
n2" co2 n3" 88.9(4) . . Y
n5" co2 n3" 90.1(4) . . Y
n4" co2 n3" 89.2(4) . . Y
c6" n1" c2" 118.1(12) . . ?
c6" n1" co2 127.8(10) . . ?
c2" n1" co2 114.1(8) . . ?
n1" c2" c3" 122.6(13) . . ?
n1" c2" c2"' 114.4(10) . . ?
c3" c2" c2"' 123.0(12) . . ?
c4" c3" c2" 118.2(14) . . ?
c3" c4" c5" 118.9(13) . . ?
c6" c5" c4" 117.9(14) . . ?
n1" c6" c5" 124.2(16) . . ?
c6"' n1"' c2"' 118.3(10) . . ?
c6"' n1"' co2 127.0(9) . . ?
c2"' n1"' co2 114.5(8) . . ?
n1"' c2"' c3"' 121.8(12) . . ?
n1"' c2"' c2" 114.2(10) . . ?
c3"' c2"' c2" 124.0(12) . . ?
c4"' c3"' c2"' 119.4(14) . . ?
c5"' c4"' c3"' 118.4(14) . . ?
c4"' c5"' c6"' 121.7(15) . . ?
n1"' c6"' c5"' 120.1(13) . . ?
o14 cl1 o14 141(4) 4 . ?
o14 cl1 o11 110(2) 4 . ?
o14 cl1 o11 110(2) . . ?
o14 cl1 o12 127(2) 4 4 ?
o14 cl1 o12 42(2) . 4 ?
o11 cl1 o12 101.9(16) . 4 ?
o14 cl1 o12 42(2) 4 . ?
o14 cl1 o12 127(2) . . ?
o11 cl1 o12 101.9(16) . . ?
o12 cl1 o12 156(3) 4 . ?
o14 cl1 o13 104(2) 4 4 ?
o14 cl1 o13 62(2) . 4 ?
o11 cl1 o13 108.8(16) . 4 ?
o12 cl1 o13 104(2) 4 4 ?
o12 cl1 o13 68(2) . 4 ?
o14 cl1 o13 62(2) 4 . ?
o14 cl1 o13 104(2) . . ?
o11 cl1 o13 108.8(16) . . ?
o12 cl1 o13 68(2) 4 . ?
o12 cl1 o13 104(2) . . ?
o13 cl1 o13 142(3) 4 . ?
o14 o12 cl1 57(4) 4 . ?
o14 o12 o13 107(5) 4 4 ?
cl1 o12 o13 57(2) . 4 ?
o14 o13 cl1 51(2) 4 . ?
o14 o13 o12 104(3) 4 4 ?
cl1 o13 o12 56(2) . 4 ?
o12 o14 cl1 81(4) 4 . ?
o12 o14 o13 147(6) 4 4 ?
cl1 o14 o13 67(3) . 4 ?
o24 cl2 o24 129(2) 4_556 . ?
o24 cl2 o22 54.8(15) 4_556 . ?
o24 cl2 o22 111.7(16) . . ?
o24 cl2 o22 111.7(16) 4_556 4_556 ?
o24 cl2 o22 54.8(15) . 4_556 ?
o22 cl2 o22 152(2) . 4_556 ?
o24 cl2 o23 46.8(14) 4_556 . ?
o24 cl2 o23 110.2(14) . . ?
o22 cl2 o23 101.3(17) . . ?
o22 cl2 o23 67.3(17) 4_556 . ?
o24 cl2 o23 110.2(14) 4_556 4_556 ?
o24 cl2 o23 46.8(14) . 4_556 ?
o22 cl2 o23 67.3(16) . 4_556 ?
o22 cl2 o23 101.3(17) 4_556 4_556 ?
o23 cl2 o23 133(2) . 4_556 ?
o24 cl2 o21 115.4(11) 4_556 . ?
o24 cl2 o21 115.4(11) . . ?
o22 cl2 o21 104.0(12) . . ?
o22 cl2 o21 104.0(12) 4_556 . ?
o23 cl2 o21 113.3(12) . . ?
o23 cl2 o21 113.3(12) 4_556 . ?
o24 o22 cl2 57.4(16) 4_556 . ?
o24 o22 o23 103(2) 4_556 4_556 ?
cl2 o22 o23 56.6(15) . 4_556 ?
o24 o23 cl2 60(2) 4_556 . ?
o24 o23 o22 114(3) 4_556 4_556 ?
cl2 o23 o22 56.1(15) . 4_556 ?
o23 o24 o22 140(3) 4_556 4_556 ?
o23 o24 cl2 73(2) 4_556 . ?
o22 o24 cl2 67.8(18) 4_556 . ?
o33 cl3 o33 76(4) 4 . ?
o33 cl3 o34 123(2) 4 . ?
o33 cl3 o34 132(2) . . ?
o33 cl3 o34 132(2) 4 4 ?
o33 cl3 o34 123(2) . 4 ?
o34 cl3 o34 80(3) . 4 ?
o33 cl3 o32 95(2) 4 . ?
o33 cl3 o32 108(2) . . ?
o34 cl3 o32 113(2) . . ?
o34 cl3 o32 39.3(14) 4 . ?
o33 cl3 o32 108(2) 4 4 ?
o33 cl3 o32 95(2) . 4 ?
o34 cl3 o32 39.3(14) . 4 ?
o34 cl3 o32 113(2) 4 4 ?
o32 cl3 o32 151(2) . 4 ?
o33 cl3 o31 117(2) 4 4 ?
o33 cl3 o31 42.4(18) . 4 ?
o34 cl3 o31 111.1(16) . 4 ?
o34 cl3 o31 85.3(17) 4 4 ?
o32 cl3 o31 92.1(15) . 4 ?
o32 cl3 o31 93.0(16) 4 4 ?
o33 cl3 o31 42.4(18) 4 . ?
o33 cl3 o31 117(2) . . ?
o34 cl3 o31 85.3(17) . . ?
o34 cl3 o31 111.1(16) 4 . ?
o32 cl3 o31 93.0(16) . . ?
o32 cl3 o31 92.1(15) 4 . ?
o31 cl3 o31 159(2) 4 . ?
o33 o31 cl3 57(2) 4 . ?
o34 o32 cl3 68(3) 4 . ?
o31 o33 cl3 81(3) 4 . ?
o31 o33 o33 130(3) 4 4 ?
cl3 o33 o33 51.8(19) . 4 ?
o32 o34 cl3 73(3) 4 . ?
o32 o34 o34 115(3) 4 4 ?
cl3 o34 o34 50.0(15) . 4 ?
o43b cl4 o41a 92.5(19) . . ?
o43b cl4 o41b 113(2) . . ?
o41a cl4 o41b 27.6(12) . . ?
o43b cl4 o44a 117.7(18) . . ?
o41a cl4 o44a 112.0(15) . . ?
o41b cl4 o44a 85.6(15) . . ?
o43b cl4 o42a 102(2) . . ?
o41a cl4 o42a 115.6(18) . . ?
o41b cl4 o42a 125.0(18) . . ?
o44a cl4 o42a 115.2(18) . . ?
o43b cl4 o42b 112(2) . . ?
o41a cl4 o42b 95.1(16) . . ?
o41b cl4 o42b 103.3(16) . . ?
o44a cl4 o42b 121.1(15) . . ?
o42a cl4 o42b 21.9(17) . . ?
o43b cl4 o44b 109.9(19) . . ?
o41a cl4 o44b 138.0(16) . . ?
o41b cl4 o44b 111.1(16) . . ?
o44a cl4 o44b 26.1(11) . . ?
o42a cl4 o44b 94.8(18) . . ?
o42b cl4 o44b 107.8(16) . . ?
o43b cl4 o43a 15(2) . . ?
o41a cl4 o43a 105.2(19) . . ?
o41b cl4 o43a 121(2) . . ?
o44a cl4 o43a 103.9(18) . . ?
o42a cl4 o43a 103(2) . . ?
o42b cl4 o43a 118(2) . . ?
o44b cl4 o43a 94.4(19) . . ?
o52 cl5 o51 107.1(8) . . ?
o52 cl5 o54 109.5(9) . . ?
o51 cl5 o54 111.4(8) . . ?
o52 cl5 o53 110.5(8) . . ?
o51 cl5 o53 107.1(8) . . ?
o54 cl5 o53 111.1(9) . . ?
o73 cl7 o73 85(2) . 2_665 ?
o73 cl7 o74 83.3(17) . 2_665 ?
o73 cl7 o74 122.9(17) 2_665 2_665 ?
o73 cl7 o74 122.9(17) . . ?
o73 cl7 o74 83.3(17) 2_665 . ?
o74 cl7 o74 146(3) 2_665 . ?
o73 cl7 o72 107.1(17) . . ?
o73 cl7 o72 62.4(15) 2_665 . ?
o74 cl7 o72 68.4(17) 2_665 . ?
o74 cl7 o72 115.7(17) . . ?
o73 cl7 o72 62.4(15) . 2_665 ?
o73 cl7 o72 107.1(17) 2_665 2_665 ?
o74 cl7 o72 115.7(17) 2_665 2_665 ?
o74 cl7 o72 68.4(17) . 2_665 ?
o72 cl7 o72 167(2) . 2_665 ?
o73 cl7 o71 96.4(16) . . ?
o73 cl7 o71 166.4(18) 2_665 . ?
o74 cl7 o71 44.2(14) 2_665 . ?
o74 cl7 o71 107.0(18) . . ?
o72 cl7 o71 104.4(17) . . ?
o72 cl7 o71 85.3(17) 2_665 . ?
o73 cl7 o71 166.4(17) . 2_665 ?
o73 cl7 o71 96.4(16) 2_665 2_665 ?
o74 cl7 o71 107.0(18) 2_665 2_665 ?
o74 cl7 o71 44.2(14) . 2_665 ?
o72 cl7 o71 85.3(17) . 2_665 ?
o72 cl7 o71 104.4(17) 2_665 2_665 ?
o71 cl7 o71 86(2) . 2_665 ?
o74 o71 cl7 64(2) 2_665 . ?
cl7 o72 o73 56.2(15) . 2_665 ?
cl7 o72 o74 54.2(15) . 2_665 ?
o73 o72 o74 105(2) 2_665 2_665 ?
cl7 o73 o72 61.3(16) . 2_665 ?
o71 o74 cl7 72(2) 2_665 . ?
o71 o74 o72 117(3) 2_665 2_665 ?
cl7 o74 o72 57.4(15) . 2_665 ?
o83b cl8 o81 105(2) . . ?
o83b cl8 o84b 146(3) . . ?
o81 cl8 o84b 108.8(19) . . ?
o83b cl8 o82b 91(2) . . ?
o81 cl8 o82b 85.3(18) . . ?
o84b cl8 o82b 88(2) . . ?
loop_
_geom_hbond_atom_site_label_d
_geom_hbond_atom_site_label_h
_geom_hbond_atom_site_label_a
_geom_hbond_distance_dh
_geom_hbond_distance_ha
_geom_hbond_distance_da
_geom_hbond_angle_dha
_geom_hbond_site_symmetry_a
n2 h2a o82a  0.89 2.39 2.90(5) 116.2 6_556
n2 h2a o84b  0.89 2.45 3.23(4) 145.4 6_556
n2 h2a o12  0.89 2.58 3.09(5) 117.5 4_556
n2 h2a o82b  0.89 2.68 3.19(4) 117.6 6_556
n2 h2a cl8  0.89 3.38 4.062(12) 135.0 6_556
n2 h2b cl6  0.89 2.44 3.286(11) 159.4 4_556
n2 h2c o34  0.89 2.06 2.87(3) 152.3 4_556
n2 h2c o32  0.89 2.74 3.45(3) 137.6 1_556
n2 h2c o31  0.89 2.77 3.28(3) 118.0 4_556
n2 h2c o13  0.89 3.08 3.58(4) 117.8 4_556
n2 h2c cl3  0.89 3.17 3.928(11) 144.9 1_556
n2 h2c o34  0.89 3.19 4.03(4) 159.1 1_556
n2 h2c cl1  0.89 3.48 3.996(11) 119.4 1_556
n3 h3a o31  0.89 2.42 3.29(3) 167.1 4_556
n3 h3a o32  0.89 2.46 2.96(3) 116.4 1_556
n3 h3a o34  0.89 2.61 3.19(3) 123.6 4_556
n3 h3a cl6  0.89 2.80 3.345(11) 120.7 4_556
n3 h3a o33  0.89 3.05 3.87(4) 153.9 1_556
n3 h3a cl3  0.89 3.21 3.939(10) 141.0 1_556
n3 h3b o42b  0.89 2.16 3.04(3) 174.5 7_656
n3 h3b o42a  0.89 2.19 3.07(4) 167.6 7_656
n3 h3b o43b  0.89 2.97 3.64(4) 134.3 7_656
n3 h3b cl4  0.89 3.05 3.902(10) 159.8 7_656
n3 h3b o43a  0.89 3.25 3.92(4) 133.8 7_656
n3 h3b o41a  0.89 3.30 4.06(3) 143.9 7_656
n3 h3c o1  0.89 2.10 2.979(15) 167.4 1_556
n4 h4a o13  0.89 1.97 2.85(4) 167.2 4_556
n4 h4a o14  0.89 2.53 3.36(5) 155.0 1_556
n4 h4a o4  0.89 2.76 3.30(3) 120.5 1_556
n4 h4a cl1  0.89 3.32 4.194(11) 168.1 1_556
n4 h4a o12  0.89 3.50 4.28(5) 148.0 4_556
n4 h4a o12  0.89 3.51 4.32(5) 152.2 1_556
n4 h4b o1  0.89 2.38 3.129(17) 142.5 1_556
n4 h4b o32  0.89 2.47 3.16(3) 135.4 1_556
n4 h4b o34  0.89 2.58 3.07(3) 115.2 4_556
n4 h4c o83a  0.89 2.11 2.99(5) 169.0 1_556
n4 h4c o83b  0.89 2.26 3.09(4) 153.6 1_556
n4 h4c cl8  0.89 3.32 4.196(11) 169.2 1_556
n4 h4c o84a  0.89 3.35 4.14(4) 148.8 1_556
n4 h4c o82a  0.89 3.48 4.35(4) 165.9 1_556
n5 h5a o3  0.89 2.44 3.005(16) 121.9 .
n5 h5a o2  0.89 2.52 3.016(17) 115.7 .
n5 h5a o82b  0.89 3.37 4.21(4) 158.2 7_656
n5 h5b o42a  0.89 2.14 3.00(4) 161.4 7_656
n5 h5b o42b  0.89 2.28 3.16(3) 171.9 7_656
n5 h5b cl4  0.89 3.56 4.406(12) 160.3 7_656
n5 h5c o82b  0.89 2.63 3.45(4) 153.7 6_556
n5 h5c o82a  0.89 3.14 3.95(5) 153.3 6_556
n5 h5c o3  0.89 3.27 4.032(16) 145.3 4_556
n2" h2a" o54  0.89 2.25 3.097(16) 159.1 7_656
n2" h2a" cl5  0.89 3.09 3.946(11) 161.7 7_656
n2" h2a" o53  0.89 3.23 4.036(17) 151.7 7_656
n2" h2a" o52  0.89 3.46 4.164(18) 137.7 7_656
n2" h2b" o43a  0.89 2.31 3.18(4) 165.5 .
n2" h2b" o43b  0.89 2.33 3.16(3) 155.1 .
n2" h2c" cl6  0.89 2.49 3.301(10) 151.1 .
n2" h2c" o44b  0.89 2.50 2.99(3) 115.6 7_656
n2" h2c" o1  0.89 3.30 3.711(16) 110.6 7_656
n3" h3a" o21  0.89 2.42 3.235(17) 153.3 .
n3" h3a" o41b  0.89 2.52 3.07(3) 120.6 6_556
n3" h3a" o22  0.89 3.25 3.98(3) 141.3 .
n3" h3a" cl2  0.89 3.47 4.296(11) 155.5 .
n3" h3b" o44a  0.89 2.20 2.97(3) 145.3 7_656
n3" h3b" o44b  0.89 2.35 3.20(3) 158.9 7_656
n3" h3b" cl4  0.89 3.20 4.004(11) 151.3 7_656
n3" h3b" o41b  0.89 3.25 3.84(3) 125.7 7_656
n3" h3b" o42b  0.89 3.47 4.26(3) 149.4 7_656
n3" h3b" o42a  0.89 3.51 4.35(4) 158.0 7_656
n3" h3c" o52  0.89 2.86 3.626(17) 145.3 4
n3" h3c" o42b  0.89 2.95 3.41(3) 113.9 6_556
n3" h3c" o42a  0.89 3.48 3.95(4) 115.9 6_556
n4" h4a" o53  0.89 2.48 3.104(17) 127.2 .
n4" h4a" o43a  0.89 3.24 4.04(4) 151.1 .
n4" h4a" o43b  0.89 3.52 4.29(4) 146.2 .
n4" h4b" o51  0.89 2.49 3.240(16) 142.9 .
n4" h4b" o51  0.89 2.77 3.443(17) 133.2 4
n4" h4b" cl5  0.89 3.29 3.802(11) 119.4 .
n4" h4c" cl5  0.89 3.51 3.952(11) 113.8 4
n4" h4c" o52  0.89 2.54 3.201(18) 132.0 4
n4" h4c" o31  0.89 2.65 3.14(3) 115.1 .
n4" h4c" cl6  0.89 3.07 3.602(12) 120.7 .
n4" h4c" cl5  0.89 3.51 3.952(11) 113.8 4
n5" h5a" o22  0.89 2.38 3.24(3) 161.8 .
n5" h5a" o21  0.89 3.04 3.534(10) 117.1 .
n5" h5a" cl2  0.89 3.08 3.833(10) 143.3 .
n5" h5a" o23  0.89 3.15 3.84(3) 137.0 .
n5" h5a" o71  0.89 3.38 3.85(3) 116.0 5_666
n5" h5b" o72  0.89 2.28 3.08(3) 149.2 5_666
n5" h5b" o54  0.89 2.53 3.099(15) 122.7 7_656
n5" h5b" o74  0.89 2.54 2.96(3) 110.1 6_556
n5" h5b" cl7  0.89 3.48 4.123(10) 131.5 5_666
n5" h5c" o44a  0.89 2.30 3.13(2) 154.5 7_656
n5" h5c" o44b  0.89 2.84 3.62(3) 147.4 7_656
n5" h5c" o41b  0.89 3.11 3.93(3) 153.7 7_656
n5" h5c" cl4  0.89 3.52 4.385(11) 165.5 7_656
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              25.05
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    1.018
_refine_diff_density_min   -0.932
_refine_diff_density_rms    0.174

#===END


data_af6 

_database_code_CSD	169189


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'bis-(ammonia)bis-(1,10-phenanthroline)cobalt(III) perchlorate monohydrate' 
; 
_chemical_name_common             '[Co(phen)2(NH3)2](ClO4)3.H2O' 
_chemical_melting_point           ? 
_chemical_formula_moiety          C24H24N6O13Cl3Co 
_chemical_formula_sum 
'C24 H24 Cl3 Co N6 O13' 
_chemical_formula_weight          769.77 

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' 
'Co'  'Co'   0.3494   0.9721 
'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' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'P 21 /c' 

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

_cell_length_a                    14.199(5) 
_cell_length_b                    14.569(2) 
_cell_length_c                    14.467(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.477(19) 
_cell_angle_gamma                 90.00 
_cell_volume                      2991.7(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(1) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       8.63 
_cell_measurement_theta_max       17.29 

_exptl_crystal_description        plate 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.709 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1568 
_exptl_absorpt_coefficient_mu     0.919 
_exptl_absorpt_correction_type    Gaussian
_exptl_absorpt_process_details    'Sheldrick, 1976' 
_exptl_absorpt_correction_T_min   0.7767 
_exptl_absorpt_correction_T_max   0.8740  

_exptl_special_details 
; 
'bis-(ammonia)bis-(1,10-phenanthroline)cobalt(III) perchlorate monohydrate' 
; 

_diffrn_ambient_temperature       293(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   'Enraf Nonius CAD4-MachS Diffractometer' 
_diffrn_measurement_method        \w:2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             8299 
_diffrn_reflns_av_R_equivalents   0.0354 
_diffrn_reflns_av_sigmaI/netI     0.1069 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          27.59 
_reflns_number_total              6883 
_reflns_number_gt                 3471 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD-4 Software (Enraf-Nonius, 1989)' 
_computing_cell_refinement        'CAD-4 Software' 
_computing_data_reduction         'PROCESS_DATA (Gable et al., 1993)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)' 
_computing_publication_material   SHELXL 

_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^)+(0.0672P)^2^+0.0000P] 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_number_reflns          6883 
_refine_ls_number_parameters      537 
_refine_ls_number_restraints      180 
_refine_ls_R_factor_all           0.1449 
_refine_ls_R_factor_gt            0.0651 
_refine_ls_wR_factor_ref          0.1521 
_refine_ls_wR_factor_gt           0.1275 
_refine_ls_goodness_of_fit_ref    0.959 
_refine_ls_restrained_S_all       0.994 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Co Co 0.19168(5) 0.03140(4) 0.18231(4) 0.03233(18) Uani 1 1 d . . . 
N1 N 0.2676(3) 0.0860(3) 0.0866(2) 0.0350(9) Uani 1 1 d . . . 
C2 C 0.2783(4) 0.1727(4) 0.0626(4) 0.0479(14) Uani 1 1 d . . . 
H2 H 0.2482 0.2180 0.0961 0.063(18) Uiso 1 1 calc R . . 
C3 C 0.3329(4) 0.1982(4) -0.0111(4) 0.0595(17) Uani 1 1 d . . . 
H3 H 0.3398 0.2600 -0.0254 0.08(2) Uiso 1 1 calc R . . 
C4 C 0.3765(4) 0.1339(4) -0.0625(4) 0.0571(16) Uani 1 1 d . . . 
H4 H 0.4113 0.1514 -0.1132 0.074(19) Uiso 1 1 calc R . . 
C4A C 0.3687(4) 0.0413(4) -0.0389(3) 0.0419(12) Uani 1 1 d . . . 
C4B C 0.3128(3) 0.0210(3) 0.0368(3) 0.0321(11) Uani 1 1 d . . . 
C5 C 0.4105(4) -0.0326(4) -0.0869(4) 0.0531(14) Uani 1 1 d . . . 
H5 H 0.4454 -0.0204 -0.1390 0.053(16) Uiso 1 1 calc R . . 
C6 C 0.4006(4) -0.1205(4) -0.0585(4) 0.0532(15) Uani 1 1 d . . . 
H6 H 0.4291 -0.1675 -0.0910 0.054(16) Uiso 1 1 calc R . . 
C6A C 0.3468(4) -0.1418(3) 0.0211(3) 0.0408(12) Uani 1 1 d . . . 
C6B C 0.3034(3) -0.0710(3) 0.0679(3) 0.0328(11) Uani 1 1 d . . . 
C7 C 0.3341(4) -0.2304(4) 0.0568(4) 0.0532(15) Uani 1 1 d . . . 
H7 H 0.3604 -0.2808 0.0276 0.070(19) Uiso 1 1 calc R . . 
C8 C 0.2830(4) -0.2423(4) 0.1343(4) 0.0522(15) Uani 1 1 d . . . 
H8 H 0.2761 -0.3008 0.1590 0.08(2) Uiso 1 1 calc R . . 
C9 C 0.2411(4) -0.1675(3) 0.1768(3) 0.0429(13) Uani 1 1 d . . . 
H9 H 0.2058 -0.1771 0.2292 0.040(14) Uiso 1 1 calc R . . 
N10 N 0.2503(3) -0.0828(3) 0.1443(2) 0.0342(9) Uani 1 1 d . . . 
N1' N 0.1227(3) -0.0261(3) 0.2816(3) 0.0401(10) Uani 1 1 d . . . 
C2' C 0.0370(4) -0.0643(4) 0.2806(4) 0.0537(15) Uani 1 1 d . . . 
H2' H 0.0029 -0.0681 0.2250 0.08(2) Uiso 1 1 calc R . . 
C3' C -0.0022(5) -0.0983(4) 0.3608(5) 0.0684(19) Uani 1 1 d . . . 
H3' H -0.0616 -0.1253 0.3583 0.063(18) Uiso 1 1 calc R . . 
C4' C 0.0460(5) -0.0920(4) 0.4422(5) 0.070(2) Uani 1 1 d . . . 
H4' H 0.0189 -0.1137 0.4958 0.08(2) Uiso 1 1 calc R . . 
C4A' C 0.1357(5) -0.0534(4) 0.4467(4) 0.0538(16) Uani 1 1 d . . . 
C4B' C 0.1716(4) -0.0215(3) 0.3642(3) 0.0420(13) Uani 1 1 d . . . 
C5' C 0.1927(6) -0.0438(4) 0.5290(4) 0.0677(19) Uani 1 1 d . . . 
H5' H 0.1702 -0.0648 0.5850 0.062(17) Uiso 1 1 calc R . . 
C6' C 0.2778(6) -0.0049(4) 0.5267(4) 0.069(2) Uani 1 1 d . . . 
H6' H 0.3131 0.0009 0.5814 0.066(19) Uiso 1 1 calc R . . 
C6A' C 0.3160(5) 0.0280(4) 0.4429(4) 0.0502(14) Uani 1 1 d . . . 
C6B' C 0.2605(4) 0.0204(3) 0.3620(3) 0.0381(12) Uani 1 1 d . . . 
C7' C 0.4036(5) 0.0687(4) 0.4339(4) 0.0644(19) Uani 1 1 d . . . 
H7' H 0.4435 0.0752 0.4855 0.047(15) Uiso 1 1 calc R . . 
C8' C 0.4314(4) 0.0992(4) 0.3504(4) 0.0545(15) Uani 1 1 d . . . 
H8' H 0.4903 0.1262 0.3447 0.049(16) Uiso 1 1 calc R . . 
C9' C 0.3715(4) 0.0900(4) 0.2729(4) 0.0470(13) Uani 1 1 d . . . 
H9' H 0.3912 0.1118 0.2161 0.033(13) Uiso 1 1 calc R . . 
N10' N 0.2882(3) 0.0516(3) 0.2779(3) 0.0364(10) Uani 1 1 d . . . 
N2 N 0.0919(3) 0.0080(3) 0.0897(3) 0.0424(11) Uani 1 1 d . . . 
H2A H 0.0848 -0.0523 0.0822 0.047 Uiso 1 1 calc R . . 
H2B H 0.1073 0.0334 0.0362 0.047 Uiso 1 1 calc R . . 
H2C H 0.0381 0.0322 0.1085 0.047 Uiso 1 1 calc R . . 
N3 N 0.1334(3) 0.1479(3) 0.2133(3) 0.0434(11) Uani 1 1 d . . . 
H3A H 0.0798 0.1544 0.1806 0.048 Uiso 1 1 calc R . . 
H3B H 0.1723 0.1937 0.2001 0.048 Uiso 1 1 calc R . . 
H3C H 0.1213 0.1489 0.2733 0.048 Uiso 1 1 calc R . . 
Cl1 Cl 0.50052(10) 0.34892(10) 0.19111(9) 0.0478(4) Uani 1 1 d D . . 
O11A O 0.5513(6) 0.3534(5) 0.1092(5) 0.085(2) Uani 0.857(10) 1 d PDU A 1 
O12A O 0.5465(4) 0.3961(4) 0.2645(4) 0.086(2) Uani 0.857(10) 1 d PDU A 1 
O13A O 0.4140(4) 0.3957(6) 0.1759(5) 0.108(3) Uani 0.857(10) 1 d PDU A 1 
O14A O 0.4850(5) 0.2584(4) 0.2191(5) 0.095(3) Uani 0.857(10) 1 d PDU A 1 
O11B O 0.5800(18) 0.362(3) 0.136(2) 0.068(15) Uani 0.143(10) 1 d PDU A 2 
O12B O 0.438(2) 0.284(2) 0.151(2) 0.097(14) Uani 0.143(10) 1 d PDU A 2 
O13B O 0.451(2) 0.4303(15) 0.204(2) 0.071(12) Uani 0.143(10) 1 d PDU A 2 
O14B O 0.533(2) 0.314(3) 0.2770(15) 0.096(15) Uani 0.143(10) 1 d PDU A 2 
Cl2 Cl -0.06130(12) -0.28433(10) 0.56737(10) 0.0576(4) Uani 1 1 d D . . 
O21A O -0.0768(18) -0.2856(15) 0.4701(9) 0.072(5) Uani 0.48(4) 1 d PDU B 1 
O22A O -0.1120(14) -0.3551(13) 0.6122(19) 0.088(7) Uani 0.48(4) 1 d PDU B 1 
O23A O -0.0850(19) -0.1966(9) 0.6008(10) 0.065(5) Uani 0.48(4) 1 d PDU B 1 
O24A O 0.0396(8) -0.2976(13) 0.5897(15) 0.074(5) Uani 0.48(4) 1 d PDU B 1 
O21B O -0.1232(17) -0.2081(10) 0.5820(15) 0.076(5) Uani 0.52(4) 1 d PDU B 2 
O22B O -0.1103(13) -0.3682(10) 0.5896(12) 0.071(5) Uani 0.52(4) 1 d PDU B 2 
O23B O 0.0237(15) -0.2749(17) 0.6167(15) 0.104(6) Uani 0.52(4) 1 d PDU B 2 
O24B O -0.0439(17) -0.2902(13) 0.4693(8) 0.068(5) Uani 0.52(4) 1 d PDU B 2 
Cl3 Cl 0.14971(11) -0.39070(12) 0.32247(10) 0.0624(4) Uani 1 1 d D . . 
O31A O 0.2179(6) -0.4344(8) 0.2703(6) 0.101(3) Uani 0.71(2) 1 d PDU C 1 
O32A O 0.1765(8) -0.2974(6) 0.3392(6) 0.100(3) Uani 0.71(2) 1 d PDU C 1 
O33A O 0.1449(9) -0.4325(5) 0.4115(5) 0.090(3) Uani 0.71(2) 1 d PDU C 1 
O34A O 0.0608(6) -0.3961(9) 0.2798(9) 0.127(4) Uani 0.71(2) 1 d PDU C 1 
O31B O 0.0796(12) -0.3637(13) 0.2498(11) 0.073(5) Uiso 0.29(2) 1 d PD C 2 
O32B O 0.1001(15) -0.4245(13) 0.3963(11) 0.073(5) Uiso 0.29(2) 1 d PD C 2 
O33B O 0.2135(13) -0.3212(13) 0.3326(13) 0.073(5) Uiso 0.29(2) 1 d PD C 2 
O34B O 0.1980(14) -0.4712(12) 0.2786(13) 0.073(5) Uiso 0.29(2) 1 d PD C 2 
O4 O 0.2332(4) 0.1751(5) 0.7353(6) 0.100(2) Uani 1 1 d . . . 
H4A H 0.269(7) 0.147(6) 0.734(7) 0.110 Uiso 1 1 d . . . 
H4B H 0.266(7) 0.211(6) 0.756(7) 0.110 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 
Co 0.0389(4) 0.0327(3) 0.0255(3) -0.0018(3) 0.0039(3) -0.0026(3) 
N1 0.041(2) 0.033(2) 0.031(2) 0.0015(17) 0.0026(18) -0.0028(19) 
C2 0.054(4) 0.039(3) 0.051(3) 0.006(3) 0.006(3) 0.003(3) 
C3 0.073(5) 0.046(4) 0.060(4) 0.016(3) 0.019(3) -0.008(3) 
C4 0.063(4) 0.066(4) 0.043(3) 0.017(3) 0.019(3) -0.011(3) 
C4A 0.045(3) 0.054(3) 0.027(2) 0.004(2) 0.003(2) -0.004(3) 
C4B 0.033(3) 0.035(3) 0.028(2) -0.002(2) 0.001(2) -0.001(2) 
C5 0.054(4) 0.068(4) 0.038(3) -0.005(3) 0.015(3) -0.003(3) 
C6 0.047(3) 0.066(4) 0.047(3) -0.017(3) 0.013(3) 0.001(3) 
C6A 0.044(3) 0.037(3) 0.042(3) -0.003(2) 0.002(2) 0.000(2) 
C6B 0.033(3) 0.038(3) 0.027(2) -0.006(2) 0.000(2) -0.004(2) 
C7 0.059(4) 0.046(3) 0.055(4) -0.013(3) 0.002(3) 0.006(3) 
C8 0.066(4) 0.030(3) 0.061(4) -0.003(3) 0.003(3) -0.001(3) 
C9 0.050(3) 0.039(3) 0.041(3) 0.003(2) 0.008(3) -0.005(3) 
N10 0.043(2) 0.031(2) 0.029(2) -0.0005(17) 0.0037(18) -0.0019(19) 
N1' 0.048(3) 0.040(2) 0.033(2) 0.002(2) 0.0057(19) -0.001(2) 
C2' 0.053(4) 0.055(4) 0.054(4) -0.004(3) 0.016(3) -0.013(3) 
C3' 0.074(5) 0.061(4) 0.071(4) -0.006(3) 0.036(4) -0.024(4) 
C4' 0.103(6) 0.056(4) 0.051(4) 0.003(3) 0.031(4) -0.009(4) 
C4A' 0.086(5) 0.041(3) 0.035(3) 0.001(2) 0.015(3) 0.007(3) 
C4B' 0.061(4) 0.033(3) 0.033(3) -0.003(2) 0.004(2) 0.004(3) 
C5' 0.106(6) 0.061(4) 0.036(3) 0.014(3) 0.004(4) 0.009(4) 
C6' 0.120(7) 0.054(4) 0.032(3) 0.002(3) -0.017(4) 0.023(4) 
C6A' 0.074(4) 0.034(3) 0.042(3) 0.000(3) -0.011(3) 0.010(3) 
C6B' 0.061(4) 0.028(3) 0.025(2) -0.002(2) -0.002(2) 0.010(3) 
C7' 0.096(6) 0.041(3) 0.055(4) -0.017(3) -0.033(4) 0.023(4) 
C8' 0.045(4) 0.042(3) 0.075(4) -0.008(3) -0.022(3) 0.003(3) 
C9' 0.049(4) 0.041(3) 0.051(3) -0.003(3) -0.001(3) -0.004(3) 
N10' 0.045(3) 0.033(2) 0.031(2) -0.0036(17) -0.0018(19) -0.001(2) 
N2 0.044(3) 0.045(2) 0.038(2) -0.0045(19) 0.006(2) -0.002(2) 
N3 0.049(3) 0.042(2) 0.040(2) -0.004(2) 0.008(2) -0.001(2) 
Cl1 0.0522(9) 0.0483(8) 0.0433(7) 0.0003(6) 0.0077(6) -0.0033(7) 
O11A 0.116(5) 0.076(4) 0.066(4) 0.000(3) 0.047(4) 0.006(4) 
O12A 0.098(4) 0.084(4) 0.075(4) -0.014(3) -0.023(3) -0.019(3) 
O13A 0.059(4) 0.150(6) 0.114(5) 0.036(5) 0.000(4) 0.023(4) 
O14A 0.135(5) 0.054(3) 0.097(5) 0.012(3) 0.031(4) -0.023(3) 
O11B 0.067(17) 0.070(17) 0.069(17) -0.005(10) 0.022(10) -0.008(10) 
O12B 0.090(16) 0.097(17) 0.103(17) -0.009(10) -0.005(10) -0.014(10) 
O13B 0.074(15) 0.057(14) 0.081(15) -0.012(9) 0.007(10) 0.010(9) 
O14B 0.097(17) 0.101(17) 0.089(16) 0.013(10) -0.009(10) 0.009(10) 
Cl2 0.0791(12) 0.0473(8) 0.0463(8) 0.0008(7) 0.0009(8) -0.0062(8) 
O21A 0.073(9) 0.094(8) 0.051(6) -0.021(6) 0.003(5) -0.018(7) 
O22A 0.097(9) 0.066(8) 0.101(10) 0.037(7) 0.017(7) -0.008(7) 
O23A 0.086(10) 0.061(6) 0.048(6) -0.014(5) 0.007(6) 0.007(6) 
O24A 0.061(7) 0.084(8) 0.077(8) -0.010(6) -0.018(5) 0.005(5) 
O21B 0.089(9) 0.059(6) 0.081(8) -0.011(5) 0.002(7) 0.002(6) 
O22B 0.095(8) 0.057(7) 0.061(7) -0.006(5) 0.003(6) -0.009(6) 
O23B 0.118(9) 0.112(10) 0.081(8) -0.006(7) -0.031(7) -0.024(7) 
O24B 0.073(9) 0.081(7) 0.052(6) -0.020(5) 0.011(5) -0.017(6) 
Cl3 0.0500(9) 0.0836(12) 0.0536(9) 0.0206(8) 0.0010(7) -0.0080(9) 
O31A 0.091(5) 0.116(5) 0.098(4) 0.001(4) 0.032(4) 0.004(4) 
O32A 0.108(5) 0.083(4) 0.109(5) 0.015(4) 0.019(4) -0.016(4) 
O33A 0.110(5) 0.092(4) 0.067(4) 0.033(3) 0.017(3) 0.001(4) 
O34A 0.092(5) 0.145(6) 0.141(6) 0.020(4) -0.025(4) -0.008(4) 
O4 0.087(5) 0.093(5) 0.118(5) 0.026(4) -0.006(4) 0.027(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 
Co N10' 1.944(4) . Y 
Co N3 1.946(4) . Y 
Co N1 1.946(4) . Y 
Co N10 1.946(4) . Y 
Co N1' 1.948(4) . Y 
Co N2 1.955(4) . Y 
N1 C2 1.320(6) . ? 
N1 C4B 1.360(6) . ? 
C2 C3 1.385(7) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.355(8) . ? 
C3 H3 0.9300 . ? 
C4 C4A 1.398(7) . ? 
C4 H4 0.9300 . ? 
C4A C4B 1.401(6) . ? 
C4A C5 1.419(7) . ? 
C4B C6B 1.421(6) . ? 
C5 C6 1.352(8) . ? 
C5 H5 0.9300 . ? 
C6 C6A 1.432(7) . ? 
C6 H6 0.9300 . ? 
C6A C6B 1.387(6) . ? 
C6A C7 1.404(7) . ? 
C6B N10 1.365(5) . ? 
C7 C8 1.362(8) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.392(7) . ? 
C8 H8 0.9300 . ? 
C9 N10 1.328(6) . ? 
C9 H9 0.9300 . ? 
N1' C2' 1.338(7) . ? 
N1' C4B' 1.368(6) . ? 
C2' C3' 1.392(8) . ? 
C2' H2' 0.9300 . ? 
C3' C4' 1.350(9) . ? 
C3' H3' 0.9300 . ? 
C4' C4A' 1.392(9) . ? 
C4' H4' 0.9300 . ? 
C4A' C4B' 1.391(7) . ? 
C4A' C5' 1.430(9) . ? 
C4B' C6B' 1.403(7) . ? 
C5' C6' 1.336(9) . ? 
C5' H5' 0.9300 . ? 
C6' C6A' 1.424(8) . ? 
C6' H6' 0.9300 . ? 
C6A' C7' 1.387(9) . ? 
C6A' C6B' 1.398(7) . ? 
C6B' N10' 1.366(6) . ? 
C7' C8' 1.355(8) . ? 
C7' H7' 0.9300 . ? 
C8' C9' 1.397(7) . ? 
C8' H8' 0.9300 . ? 
C9' N10' 1.312(6) . ? 
C9' H9' 0.9300 . ? 
N2 H2A 0.8900 . ? 
N2 H2B 0.8900 . ? 
N2 H2C 0.8900 . ? 
N3 H3A 0.8900 . ? 
N3 H3B 0.8900 . ? 
N3 H3C 0.8900 . ? 
Cl1 O13B 1.396(16) . ? 
Cl1 O14A 1.399(5) . ? 
Cl1 O11A 1.404(5) . ? 
Cl1 O11B 1.407(16) . ? 
Cl1 O12A 1.410(5) . ? 
Cl1 O14B 1.411(16) . ? 
Cl1 O12B 1.414(16) . ? 
Cl1 O13A 1.417(6) . ? 
Cl2 O23B 1.392(12) . ? 
Cl2 O23A 1.411(10) . ? 
Cl2 O21A 1.419(11) . ? 
Cl2 O22A 1.423(11) . ? 
Cl2 O21B 1.435(11) . ? 
Cl2 O22B 1.446(11) . ? 
Cl2 O24B 1.449(10) . ? 
Cl2 O24A 1.474(10) . ? 
Cl3 O33B 1.363(12) . ? 
Cl3 O32B 1.384(12) . ? 
Cl3 O34A 1.394(7) . ? 
Cl3 O31A 1.396(7) . ? 
Cl3 O33A 1.428(6) . ? 
Cl3 O32A 1.430(7) . ? 
Cl3 O31B 1.482(12) . ? 
Cl3 O34B 1.507(12) . ? 
O4 H4A 0.65(8) . ? 
O4 H4B 0.75(8) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N10' Co N3 90.03(17) . . Y 
N10' Co N1 92.92(17) . . Y 
N3 Co N1 93.11(16) . . Y 
N10' Co N10 91.81(16) . . Y 
N3 Co N10 176.84(16) . . Y 
N1 Co N10 84.23(16) . . Y 
N10' Co N1' 84.22(17) . . Y 
N3 Co N1' 88.90(17) . . Y 
N1 Co N1' 176.51(18) . . Y 
N10 Co N1' 93.84(16) . . Y 
N10' Co N2 177.68(17) . . Y 
N3 Co N2 90.28(17) . . Y 
N1 Co N2 89.35(17) . . Y 
N10 Co N2 87.99(17) . . Y 
N1' Co N2 93.50(17) . . Y 
C2 N1 C4B 117.9(4) . . ? 
C2 N1 Co 130.4(4) . . ? 
C4B N1 Co 111.7(3) . . ? 
N1 C2 C3 122.0(5) . . ? 
N1 C2 H2 119.0 . . ? 
C3 C2 H2 119.0 . . ? 
C4 C3 C2 120.6(5) . . ? 
C4 C3 H3 119.7 . . ? 
C2 C3 H3 119.7 . . ? 
C3 C4 C4A 119.6(5) . . ? 
C3 C4 H4 120.2 . . ? 
C4A C4 H4 120.2 . . ? 
C4 C4A C4B 116.4(5) . . ? 
C4 C4A C5 125.2(5) . . ? 
C4B C4A C5 118.4(5) . . ? 
N1 C4B C4A 123.5(4) . . ? 
N1 C4B C6B 116.1(4) . . ? 
C4A C4B C6B 120.4(4) . . ? 
C6 C5 C4A 121.4(5) . . ? 
C6 C5 H5 119.3 . . ? 
C4A C5 H5 119.3 . . ? 
C5 C6 C6A 120.8(5) . . ? 
C5 C6 H6 119.6 . . ? 
C6A C6 H6 119.6 . . ? 
C6B C6A C7 116.2(5) . . ? 
C6B C6A C6 118.9(5) . . ? 
C7 C6A C6 124.9(5) . . ? 
N10 C6B C6A 124.3(4) . . ? 
N10 C6B C4B 115.7(4) . . ? 
C6A C6B C4B 120.0(4) . . ? 
C8 C7 C6A 119.7(5) . . ? 
C8 C7 H7 120.1 . . ? 
C6A C7 H7 120.1 . . ? 
C7 C8 C9 120.4(5) . . ? 
C7 C8 H8 119.8 . . ? 
C9 C8 H8 119.8 . . ? 
N10 C9 C8 121.6(5) . . ? 
N10 C9 H9 119.2 . . ? 
C8 C9 H9 119.2 . . ? 
C9 N10 C6B 117.7(4) . . ? 
C9 N10 Co 130.4(3) . . ? 
C6B N10 Co 111.7(3) . . ? 
C2' N1' C4B' 118.1(5) . . ? 
C2' N1' Co 130.2(4) . . ? 
C4B' N1' Co 111.7(3) . . ? 
N1' C2' C3' 121.5(6) . . ? 
N1' C2' H2' 119.2 . . ? 
C3' C2' H2' 119.2 . . ? 
C4' C3' C2' 119.9(6) . . ? 
C4' C3' H3' 120.1 . . ? 
C2' C3' H3' 120.1 . . ? 
C3' C4' C4A' 120.7(6) . . ? 
C3' C4' H4' 119.6 . . ? 
C4A' C4' H4' 119.6 . . ? 
C4B' C4A' C4' 116.8(6) . . ? 
C4B' C4A' C5' 118.0(6) . . ? 
C4' C4A' C5' 125.2(6) . . ? 
N1' C4B' C4A' 123.0(5) . . ? 
N1' C4B' C6B' 116.0(4) . . ? 
C4A' C4B' C6B' 121.0(5) . . ? 
C6' C5' C4A' 120.9(6) . . ? 
C6' C5' H5' 119.5 . . ? 
C4A' C5' H5' 119.5 . . ? 
C5' C6' C6A' 121.9(6) . . ? 
C5' C6' H6' 119.0 . . ? 
C6A' C6' H6' 119.0 . . ? 
C7' C6A' C6B' 116.3(5) . . ? 
C7' C6A' C6' 125.9(6) . . ? 
C6B' C6A' C6' 117.8(6) . . ? 
N10' C6B' C6A' 123.4(5) . . ? 
N10' C6B' C4B' 116.4(4) . . ? 
C6A' C6B' C4B' 120.2(5) . . ? 
C8' C7' C6A' 120.4(6) . . ? 
C8' C7' H7' 119.8 . . ? 
C6A' C7' H7' 119.8 . . ? 
C7' C8' C9' 120.0(6) . . ? 
C7' C8' H8' 120.0 . . ? 
C9' C8' H8' 120.0 . . ? 
N10' C9' C8' 121.8(5) . . ? 
N10' C9' H9' 119.1 . . ? 
C8' C9' H9' 119.1 . . ? 
C9' N10' C6B' 118.1(5) . . ? 
C9' N10' Co 130.2(4) . . ? 
C6B' N10' Co 111.7(3) . . ? 
Co N2 H2A 109.5 . . ? 
Co N2 H2B 109.5 . . ? 
H2A N2 H2B 109.5 . . ? 
Co N2 H2C 109.5 . . ? 
H2A N2 H2C 109.5 . . ? 
H2B N2 H2C 109.5 . . ? 
Co N3 H3A 109.5 . . ? 
Co N3 H3B 109.5 . . ? 
H3A N3 H3B 109.5 . . ? 
Co N3 H3C 109.5 . . ? 
H3A N3 H3C 109.5 . . ? 
H3B N3 H3C 109.5 . . ? 
O14A Cl1 O11A 112.0(4) . . ? 
O13B Cl1 O11B 112.4(15) . . ? 
O14A Cl1 O12A 108.4(4) . . ? 
O11A Cl1 O12A 112.0(5) . . ? 
O13B Cl1 O14B 109.9(14) . . ? 
O11B Cl1 O14B 106.9(14) . . ? 
O13B Cl1 O12B 108.4(14) . . ? 
O11A Cl1 O12B 90.9(14) . . ? 
O11B Cl1 O12B 111.2(14) . . ? 
O14B Cl1 O12B 108.0(14) . . ? 
O14A Cl1 O13A 110.9(4) . . ? 
O11A Cl1 O13A 108.0(4) . . ? 
O12A Cl1 O13A 105.4(4) . . ? 
O12B Cl1 O13A 74.3(13) . . ? 
O23A Cl2 O21A 108.6(9) . . ? 
O23A Cl2 O22A 111.9(9) . . ? 
O21A Cl2 O22A 112.0(11) . . ? 
O23B Cl2 O21B 112.0(8) . . ? 
O23B Cl2 O22B 112.6(9) . . ? 
O21B Cl2 O22B 108.7(9) . . ? 
O23B Cl2 O24B 109.9(8) . . ? 
O21B Cl2 O24B 108.1(8) . . ? 
O22B Cl2 O24B 105.3(8) . . ? 
O23A Cl2 O24A 106.5(8) . . ? 
O21A Cl2 O24A 110.0(8) . . ? 
O22A Cl2 O24A 107.8(9) . . ? 
O22B Cl2 O24A 108.1(12) . . ? 
O33B Cl3 O32B 122.0(11) . . ? 
O34A Cl3 O31A 111.6(6) . . ? 
O34A Cl3 O33A 108.2(5) . . ? 
O31A Cl3 O33A 110.0(5) . . ? 
O34A Cl3 O32A 111.3(5) . . ? 
O31A Cl3 O32A 109.8(5) . . ? 
O33A Cl3 O32A 105.8(5) . . ? 
O33B Cl3 O31B 108.1(9) . . ? 
O32B Cl3 O31B 107.2(9) . . ? 
O33B Cl3 O34B 108.4(9) . . ? 
O32B Cl3 O34B 107.1(9) . . ? 
O31B Cl3 O34B 102.2(9) . . ? 
H4A O4 H4B 88(10) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N10' Co N1 C2 -84.4(5) . . . . ? 
N3 Co N1 C2 5.8(5) . . . . ? 
N10 Co N1 C2 -175.9(5) . . . . ? 
N1' Co N1 C2 -119(3) . . . . ? 
N2 Co N1 C2 96.0(5) . . . . ? 
N10' Co N1 C4B 98.0(3) . . . . ? 
N3 Co N1 C4B -171.8(3) . . . . ? 
N10 Co N1 C4B 6.5(3) . . . . ? 
N1' Co N1 C4B 63(3) . . . . ? 
N2 Co N1 C4B -81.5(3) . . . . ? 
C4B N1 C2 C3 0.4(8) . . . . ? 
Co N1 C2 C3 -177.0(4) . . . . ? 
N1 C2 C3 C4 1.1(9) . . . . ? 
C2 C3 C4 C4A -2.2(9) . . . . ? 
C3 C4 C4A C4B 1.7(8) . . . . ? 
C3 C4 C4A C5 179.9(6) . . . . ? 
C2 N1 C4B C4A -0.8(7) . . . . ? 
Co N1 C4B C4A 177.1(4) . . . . ? 
C2 N1 C4B C6B 176.9(5) . . . . ? 
Co N1 C4B C6B -5.3(5) . . . . ? 
C4 C4A C4B N1 -0.2(8) . . . . ? 
C5 C4A C4B N1 -178.5(5) . . . . ? 
C4 C4A C4B C6B -177.8(5) . . . . ? 
C5 C4A C4B C6B 3.9(7) . . . . ? 
C4 C4A C5 C6 179.0(6) . . . . ? 
C4B C4A C5 C6 -2.9(8) . . . . ? 
C4A C5 C6 C6A 0.4(9) . . . . ? 
C5 C6 C6A C6B 1.1(8) . . . . ? 
C5 C6 C6A C7 -178.7(6) . . . . ? 
C7 C6A C6B N10 -0.3(8) . . . . ? 
C6 C6A C6B N10 179.9(5) . . . . ? 
C7 C6A C6B C4B 179.8(5) . . . . ? 
C6 C6A C6B C4B -0.1(7) . . . . ? 
N1 C4B C6B N10 -0.2(6) . . . . ? 
C4A C4B C6B N10 177.5(4) . . . . ? 
N1 C4B C6B C6A 179.8(4) . . . . ? 
C4A C4B C6B C6A -2.5(7) . . . . ? 
C6B C6A C7 C8 -1.3(8) . . . . ? 
C6 C6A C7 C8 178.6(5) . . . . ? 
C6A C7 C8 C9 1.8(9) . . . . ? 
C7 C8 C9 N10 -0.8(9) . . . . ? 
C8 C9 N10 C6B -0.7(8) . . . . ? 
C8 C9 N10 Co 174.0(4) . . . . ? 
C6A C6B N10 C9 1.2(7) . . . . ? 
C4B C6B N10 C9 -178.8(4) . . . . ? 
C6A C6B N10 Co -174.4(4) . . . . ? 
C4B C6B N10 Co 5.6(5) . . . . ? 
N10' Co N10 C9 85.7(5) . . . . ? 
N3 Co N10 C9 -149(3) . . . . ? 
N1 Co N10 C9 178.4(5) . . . . ? 
N1' Co N10 C9 1.3(5) . . . . ? 
N2 Co N10 C9 -92.0(5) . . . . ? 
N10' Co N10 C6B -99.4(3) . . . . ? 
N3 Co N10 C6B 26(3) . . . . ? 
N1 Co N10 C6B -6.6(3) . . . . ? 
N1' Co N10 C6B 176.3(3) . . . . ? 
N2 Co N10 C6B 82.9(3) . . . . ? 
N10' Co N1' C2' 179.0(5) . . . . ? 
N3 Co N1' C2' 88.9(5) . . . . ? 
N1 Co N1' C2' -146(3) . . . . ? 
N10 Co N1' C2' -89.6(5) . . . . ? 
N2 Co N1' C2' -1.4(5) . . . . ? 
N10' Co N1' C4B' 1.9(3) . . . . ? 
N3 Co N1' C4B' -88.3(3) . . . . ? 
N1 Co N1' C4B' 37(3) . . . . ? 
N10 Co N1' C4B' 93.3(3) . . . . ? 
N2 Co N1' C4B' -178.5(3) . . . . ? 
C4B' N1' C2' C3' 0.2(8) . . . . ? 
Co N1' C2' C3' -176.8(4) . . . . ? 
N1' C2' C3' C4' 0.9(9) . . . . ? 
C2' C3' C4' C4A' -1.3(10) . . . . ? 
C3' C4' C4A' C4B' 0.6(9) . . . . ? 
C3' C4' C4A' C5' -179.8(6) . . . . ? 
C2' N1' C4B' C4A' -0.9(7) . . . . ? 
Co N1' C4B' C4A' 176.7(4) . . . . ? 
C2' N1' C4B' C6B' -179.0(5) . . . . ? 
Co N1' C4B' C6B' -1.5(5) . . . . ? 
C4' C4A' C4B' N1' 0.5(8) . . . . ? 
C5' C4A' C4B' N1' -179.1(5) . . . . ? 
C4' C4A' C4B' C6B' 178.5(5) . . . . ? 
C5' C4A' C4B' C6B' -1.1(8) . . . . ? 
C4B' C4A' C5' C6' 0.2(9) . . . . ? 
C4' C4A' C5' C6' -179.3(6) . . . . ? 
C4A' C5' C6' C6A' -0.5(10) . . . . ? 
C5' C6' C6A' C7' -179.7(6) . . . . ? 
C5' C6' C6A' C6B' 1.5(9) . . . . ? 
C7' C6A' C6B' N10' -0.8(7) . . . . ? 
C6' C6A' C6B' N10' 178.1(5) . . . . ? 
C7' C6A' C6B' C4B' 178.8(5) . . . . ? 
C6' C6A' C6B' C4B' -2.3(7) . . . . ? 
N1' C4B' C6B' N10' -0.1(6) . . . . ? 
C4A' C4B' C6B' N10' -178.3(4) . . . . ? 
N1' C4B' C6B' C6A' -179.7(4) . . . . ? 
C4A' C4B' C6B' C6A' 2.2(7) . . . . ? 
C6B' C6A' C7' C8' 0.4(8) . . . . ? 
C6' C6A' C7' C8' -178.4(5) . . . . ? 
C6A' C7' C8' C9' 0.3(8) . . . . ? 
C7' C8' C9' N10' -0.6(8) . . . . ? 
C8' C9' N10' C6B' 0.2(7) . . . . ? 
C8' C9' N10' Co 179.4(4) . . . . ? 
C6A' C6B' N10' C9' 0.5(7) . . . . ? 
C4B' C6B' N10' C9' -179.1(4) . . . . ? 
C6A' C6B' N10' Co -178.8(4) . . . . ? 
C4B' C6B' N10' Co 1.6(5) . . . . ? 
N3 Co N10' C9' -92.2(4) . . . . ? 
N1 Co N10' C9' 0.9(4) . . . . ? 
N10 Co N10' C9' 85.2(4) . . . . ? 
N1' Co N10' C9' 178.9(4) . . . . ? 
N2 Co N10' C9' 170(4) . . . . ? 
N3 Co N10' C6B' 87.0(3) . . . . ? 
N1 Co N10' C6B' -179.9(3) . . . . ? 
N10 Co N10' C6B' -95.6(3) . . . . ? 
N1' Co N10' C6B' -1.9(3) . . . . ? 
N2 Co N10' C6B' -11(4) . . . . ? 

loop_ 
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_distance_DH 
_geom_hbond_distance_HA 
_geom_hbond_distance_DA 
_geom_hbond_angle_DHA 
_geom_hbond_site_symmetry_A 
N2 H2A O24A  0.89 2.28 3.153(19) 166.0 4 
N2 H2A O23B  0.89 2.71 3.56(3) 158.2 4 
N2 H2A O22B  0.89 3.01 3.52(2) 118.5 4 
N2 H2B O33A  0.89 2.40 2.919(7) 117.7 4 
N2 H2B O32B  0.89 2.57 3.056(16) 115.0 4 
N2 H2A O22A  0.89 3.14 3.67(2) 120.3 4 
N2 H2A Cl2  0.89 3.16 3.926(4) 145.4 4 
N2 H2A O24B  0.89 3.33 4.08(2) 142.9 4 
N2 H2B O22B  0.89 2.32 3.176(19) 161.7 2 
N2 H2B O33A  0.89 2.40 2.919(7) 117.7 4 
N2 H2B O32B  0.89 2.57 3.056(16) 115.0 4 
N2 H2B O21A  0.89 2.67 3.13(2) 113.3 2 
N2 H2B O22A  0.89 2.69 3.55(3) 162.7 2 
N2 H2B Cl2  0.89 3.11 3.802(4) 136.1 2 
N2 H2B O24B  0.89 2.72 3.132(19) 109.2 2 
N2 H2C O32B  0.89 2.06 2.911(19) 159.2 2 
N2 H2C O34A  0.89 2.41 3.229(15) 153.8 2 
N2 H2C O33A  0.89 2.66 3.472(13) 152.5 2 
N2 H2C O31B  0.89 3.08 3.89(2) 152.1 2 
N2 H2C Cl3  0.89 3.08 3.973(4) 177.8 2 
N2 H2B O24B  0.89 2.72 3.132(19) 109.2 2 
N2 H2B O21A  0.89 2.67 3.13(2) 113.3 2 
N3 H3A O34A  0.89 2.22 2.835(10) 126.1 2 
N3 H3A O21A  0.89 2.35 2.918(13) 121.9 2 
N3 H3A O24B  0.89 2.36 3.039(17) 133.4 2 
N3 H3A O31B  0.89 2.52 3.089(19) 122.8 2 
N3 H3A O32B  0.89 2.99 3.79(2) 150.1 2 
N3 H3A Cl3  0.89 3.32 4.079(5) 144.1 2 
N3 H3B O4  0.89 2.15 2.956(7) 149.5 4_565 
N3 H3C O23A  0.89 2.03 2.882(13) 160.4 3_556 
N3 H3C O21B  0.89 2.26 3.10(2) 155.6 3_556 
N3 H3C Cl2  0.89 3.17 3.903(4) 141.5 3_556 
N3 H3C O23B  0.89 3.21 3.84(3) 129.5 3_556 
N3 H3C O22A  0.89 3.43 3.95(3) 119.7 3_556 
N3 H3A O31B  0.89 2.52 3.089(19) 122.8 2 
O4 H4A O13A  0.65(8) 2.33(9) 2.916(10) 151(11) 4_566 
O4 H4A O13B  0.65(8) 2.86(9) 3.49(4) 163(11) 4_566 
O4 H4A O12B  0.65(8) 2.90(10) 3.24(3) 117(10) 4_566 
O4 H4A O31A  0.65(8) 3.23(10) 3.551(14) 115(10) 4_556 
O4 H4A Cl1  0.65(8) 3.36(9) 3.881(7) 140(10) 4_566 
O4 H4B O14A  0.75(8) 3.20(10) 3.717(10) 128(9) 4_566 
O4 H4A O34B  0.65(8) 2.83(10) 3.079(17) 106(10) 4_556 

_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              27.59 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.524 
_refine_diff_density_min   -0.415 
_refine_diff_density_rms    0.084 

#===END


data_af7 

_database_code_CSD	169190


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'tetra-(ammonia)(1,10-phenanthroline)cobalt(III) perchlorate' 
; 
_chemical_name_common             '[Co(phen)(NH3)4](ClO4)3' 
_chemical_melting_point           ? 
_chemical_formula_moiety          C12H20N6O12Cl3Co 
_chemical_formula_sum 
'C12 H20 Cl3 Co N6 O12' 
_chemical_formula_weight          605.62 

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' 
'Co'  'Co'   0.3494   0.9721 
'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' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'P 21 /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                    10.551(4) 
_cell_length_b                    28.226(4) 
_cell_length_c                    15.1401(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.838(17) 
_cell_angle_gamma                 90.00 
_cell_volume                      4508.4(19) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       11.88 
_cell_measurement_theta_max       15.31 

_exptl_crystal_description        prism 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.784 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2464 
_exptl_absorpt_coefficient_mu     1.189 
_exptl_absorpt_correction_type    Gaussian 
_exptl_absorpt_correction_T_min   0.6370 
_exptl_absorpt_correction_T_max   0.7792 
_exptl_absorpt_process_details    'Sheldrick, 1976' 
_exptl_special_details 
; 
'tetra-(ammonia)(1,10-phenanthroline)cobalt(III) perchlorate' 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        \w 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             8367 
_diffrn_reflns_av_R_equivalents   0.0136 
_diffrn_reflns_av_sigmaI/netI     0.0376 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        33 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.06 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7912 
_reflns_number_gt                 5929 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD-4 Software (Enraf-Nonius, 1989)' 
_computing_cell_refinement        'CAD-4 Software' 
_computing_data_reduction         'PROCESS_DATA (Gable et al., 1993)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)' 
_computing_publication_material   SHELXL 

_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^)+(0.0797P)^2^+7.4637P] 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_number_reflns          7912 
_refine_ls_number_parameters      761 
_refine_ls_number_restraints      272 
_refine_ls_R_factor_all           0.0755 
_refine_ls_R_factor_gt            0.0549 
_refine_ls_wR_factor_ref          0.1507 
_refine_ls_wR_factor_gt           0.1398 
_refine_ls_goodness_of_fit_ref    1.048 
_refine_ls_restrained_S_all       1.110 
_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 
Co Co 0.19190(6) 0.23892(2) 0.12029(4) 0.02784(18) Uani 1 1 d . . . 
N1 N 0.0062(4) 0.23856(16) 0.1248(3) 0.0395(10) Uani 1 1 d . . . 
C2 C -0.0795(6) 0.2612(3) 0.0755(4) 0.0590(17) Uani 1 1 d . . . 
H2 H -0.0525 0.2811 0.0306 0.065 Uiso 1 1 calc R . . 
C3 C -0.2100(7) 0.2557(3) 0.0894(6) 0.085(3) Uani 1 1 d . . . 
H3 H -0.2687 0.2715 0.0536 0.094 Uiso 1 1 calc R . . 
C4 C -0.2495(7) 0.2272(4) 0.1556(7) 0.093(3) Uani 1 1 d . . . 
H4 H -0.3358 0.2238 0.1654 0.102 Uiso 1 1 calc R . . 
C4A C -0.1642(6) 0.2034(3) 0.2083(5) 0.0669(19) Uani 1 1 d . . . 
C4B C -0.0356(5) 0.2104(2) 0.1912(4) 0.0450(13) Uani 1 1 d . . . 
C5 C -0.1959(8) 0.1722(3) 0.2793(7) 0.096(3) Uani 1 1 d . . . 
H5 H -0.2807 0.1669 0.2918 0.106 Uiso 1 1 calc R . . 
C6 C -0.1074(10) 0.1506(3) 0.3278(6) 0.092(3) Uani 1 1 d . . . 
H6 H -0.1320 0.1309 0.3738 0.101 Uiso 1 1 calc R . . 
C6A C 0.0245(7) 0.1567(2) 0.3115(4) 0.0596(18) Uani 1 1 d . . . 
C6B C 0.0572(5) 0.18788(18) 0.2428(3) 0.0405(12) Uani 1 1 d . . . 
C7 C 0.1244(9) 0.1350(2) 0.3586(4) 0.072(2) Uani 1 1 d . . . 
H7 H 0.1074 0.1145 0.4049 0.079 Uiso 1 1 calc R . . 
C8 C 0.2440(8) 0.1442(2) 0.3366(4) 0.0629(19) Uani 1 1 d . . . 
H8 H 0.3101 0.1295 0.3672 0.069 Uiso 1 1 calc R . . 
C9 C 0.2707(6) 0.17545(18) 0.2684(3) 0.0449(13) Uani 1 1 d . . . 
H9 H 0.3548 0.1816 0.2548 0.049 Uiso 1 1 calc R . . 
N10 N 0.1790(4) 0.19680(13) 0.2220(2) 0.0323(9) Uani 1 1 d . . . 
N2 N 0.3780(4) 0.23750(15) 0.1225(3) 0.0393(10) Uani 1 1 d . . . 
H2A H 0.4075 0.2613 0.0902 0.043 Uiso 1 1 calc R . . 
H2B H 0.4047 0.2101 0.1003 0.043 Uiso 1 1 calc R . . 
H2C H 0.4061 0.2404 0.1779 0.043 Uiso 1 1 calc R . . 
N3 N 0.1960(4) 0.29507(14) 0.1967(3) 0.0382(10) Uani 1 1 d . . . 
H3A H 0.2518 0.3158 0.1761 0.042 Uiso 1 1 calc R . . 
H3B H 0.2185 0.2866 0.2513 0.042 Uiso 1 1 calc R . . 
H3C H 0.1194 0.3083 0.1973 0.042 Uiso 1 1 calc R . . 
N4 N 0.1887(4) 0.18241(14) 0.0446(3) 0.0356(9) Uani 1 1 d . . . 
H4A H 0.2316 0.1882 -0.0044 0.039 Uiso 1 1 calc R . . 
H4B H 0.1088 0.1752 0.0305 0.039 Uiso 1 1 calc R . . 
H4C H 0.2242 0.1582 0.0734 0.039 Uiso 1 1 calc R . . 
N5 N 0.1945(4) 0.27964(15) 0.0162(3) 0.0409(10) Uani 1 1 d . . . 
H5A H 0.2743 0.2844 0.0002 0.045 Uiso 1 1 calc R . . 
H5B H 0.1585 0.3073 0.0287 0.045 Uiso 1 1 calc R . . 
H5C H 0.1519 0.2658 -0.0279 0.045 Uiso 1 1 calc R . . 
Co' Co 0.30397(6) 0.56521(2) 0.66016(4) 0.02661(17) Uani 1 1 d . . . 
N1' N 0.3101(4) 0.52253(13) 0.7626(3) 0.0333(9) Uani 1 1 d . . . 
C2' C 0.2161(6) 0.50701(18) 0.8129(4) 0.0443(13) Uani 1 1 d . . . 
H2' H 0.1328 0.5137 0.7962 0.049 Uiso 1 1 calc R . . 
C3' C 0.2393(7) 0.4811(2) 0.8897(4) 0.0579(17) Uani 1 1 d . . . 
H3' H 0.1718 0.4718 0.9245 0.064 Uiso 1 1 calc R . . 
C4' C 0.3586(8) 0.4692(2) 0.9142(4) 0.0629(19) Uani 1 1 d . . . 
H4' H 0.3735 0.4515 0.9651 0.069 Uiso 1 1 calc R . . 
C4A' C 0.4595(7) 0.48391(19) 0.8619(4) 0.0535(16) Uani 1 1 d . . . 
C4B' C 0.4298(5) 0.51152(17) 0.7872(3) 0.0376(12) Uani 1 1 d . . . 
C5' C 0.5908(8) 0.4736(2) 0.8796(5) 0.074(2) Uani 1 1 d . . . 
H5' H 0.6127 0.4549 0.9279 0.081 Uiso 1 1 calc R . . 
C6' C 0.6815(8) 0.4903(3) 0.8282(6) 0.077(2) Uani 1 1 d . . . 
H6' H 0.7655 0.4828 0.8415 0.085 Uiso 1 1 calc R . . 
C6A' C 0.6539(6) 0.5194(2) 0.7533(4) 0.0550(16) Uani 1 1 d . . . 
C6B' C 0.5277(5) 0.53015(18) 0.7340(3) 0.0380(12) Uani 1 1 d . . . 
C7' C 0.7432(6) 0.5392(3) 0.6966(6) 0.073(2) Uani 1 1 d . . . 
H7' H 0.8290 0.5332 0.7060 0.080 Uiso 1 1 calc R . . 
C8' C 0.7058(6) 0.5670(3) 0.6280(5) 0.069(2) Uani 1 1 d . . . 
H8' H 0.7654 0.5794 0.5897 0.076 Uiso 1 1 calc R . . 
C9' C 0.5770(5) 0.5769(2) 0.6153(4) 0.0489(14) Uani 1 1 d . . . 
H9' H 0.5526 0.5970 0.5695 0.054 Uiso 1 1 calc R . . 
N10' N 0.4885(4) 0.55868(15) 0.6664(3) 0.0365(9) Uani 1 1 d . . . 
N2' N 0.2965(4) 0.51140(14) 0.5782(3) 0.0385(10) Uani 1 1 d . . . 
H2A' H 0.2460 0.5186 0.5325 0.042 Uiso 1 1 calc R . . 
H2B' H 0.2660 0.4861 0.6060 0.042 Uiso 1 1 calc R . . 
H2C' H 0.3740 0.5051 0.5590 0.042 Uiso 1 1 calc R . . 
N3' N 0.3113(4) 0.61898(14) 0.7414(3) 0.0341(9) Uani 1 1 d . . . 
H3A' H 0.2511 0.6397 0.7268 0.038 Uiso 1 1 calc R . . 
H3B' H 0.3869 0.6328 0.7381 0.038 Uiso 1 1 calc R . . 
H3C' H 0.2994 0.6088 0.7963 0.038 Uiso 1 1 calc R . . 
N4' N 0.3068(4) 0.60908(15) 0.5591(3) 0.0368(9) Uani 1 1 d . . . 
H4A' H 0.3330 0.5937 0.5114 0.040 Uiso 1 1 calc R . . 
H4B' H 0.3594 0.6329 0.5712 0.040 Uiso 1 1 calc R . . 
H4C' H 0.2291 0.6204 0.5492 0.040 Uiso 1 1 calc R . . 
N5' N 0.1184(4) 0.56757(15) 0.6583(3) 0.0352(9) Uani 1 1 d . . . 
H5A' H 0.0876 0.5382 0.6557 0.039 Uiso 1 1 calc R . . 
H5B' H 0.0918 0.5839 0.6113 0.039 Uiso 1 1 calc R . . 
H6C' H 0.0916 0.5817 0.7072 0.039 Uiso 1 1 calc R . . 
Cl1 Cl 0.47337(13) 0.40169(4) 0.63461(8) 0.0422(3) Uani 1 1 d D . . 
O11 O 0.5323(4) 0.44025(13) 0.5891(3) 0.0578(11) Uani 1 1 d D A . 
O12A O 0.510(2) 0.3988(7) 0.7232(8) 0.077(6) Uani 0.48(5) 1 d PDU A 1 
O13A O 0.507(2) 0.3585(5) 0.5921(15) 0.071(5) Uani 0.48(5) 1 d PDU A 1 
O14A O 0.3396(10) 0.4065(7) 0.6271(17) 0.066(5) Uani 0.48(5) 1 d PDU A 1 
O12B O 0.544(3) 0.3871(10) 0.7090(16) 0.128(9) Uani 0.52(5) 1 d PD A 2 
O13B O 0.456(3) 0.3638(6) 0.5749(10) 0.072(6) Uani 0.52(5) 1 d PD A 2 
O14B O 0.354(2) 0.4180(7) 0.666(2) 0.091(7) Uani 0.52(5) 1 d PD A 2 
Cl2 Cl 0.01114(12) 0.56399(4) 0.40842(8) 0.0379(3) Uani 1 1 d D . . 
O21 O -0.0036(6) 0.61015(15) 0.3792(4) 0.0902(17) Uani 1 1 d D . . 
O22 O -0.0249(5) 0.53150(17) 0.3426(3) 0.0826(15) Uani 1 1 d D . . 
O23 O 0.1369(5) 0.5555(2) 0.4354(4) 0.0950(18) Uani 1 1 d D . . 
O24 O -0.0678(6) 0.5574(2) 0.4845(4) 0.107(2) Uani 1 1 d D . . 
Cl3 Cl 0.46834(13) 0.27667(5) 0.37302(8) 0.0431(3) Uani 1 1 d D . . 
O31A O 0.3350(6) 0.2738(4) 0.3807(6) 0.076(3) Uani 0.750(14) 1 d PDU B 1 
O32A O 0.5055(8) 0.2457(4) 0.3047(6) 0.085(3) Uani 0.750(14) 1 d PDU B 1 
O33A O 0.5100(10) 0.3223(3) 0.3568(8) 0.122(4) Uani 0.750(14) 1 d PDU B 1 
O34A O 0.5204(9) 0.2607(4) 0.4544(5) 0.115(4) Uani 0.750(14) 1 d PDU B 1 
O31B O 0.5417(17) 0.3044(8) 0.4262(15) 0.078(8) Uani 0.250(14) 1 d PDU B 2 
O32B O 0.461(3) 0.2323(7) 0.4169(19) 0.128(12) Uani 0.250(14) 1 d PDU B 2 
O33B O 0.504(2) 0.2706(10) 0.2881(10) 0.077(8) Uani 0.250(14) 1 d PDU B 2 
O34B O 0.3409(15) 0.2966(9) 0.3721(16) 0.070(8) Uani 0.250(14) 1 d PDU B 2 
Cl4 Cl -0.00833(16) 0.40489(5) 0.09294(10) 0.0571(4) Uani 1 1 d D . . 
O41A O 0.0047(8) 0.4374(2) 0.0262(5) 0.107(3) Uani 0.859(12) 1 d PDU C 1 
O42A O 0.0473(9) 0.3608(3) 0.0709(5) 0.095(3) Uani 0.859(12) 1 d PDU C 1 
O43A O -0.1404(6) 0.3953(3) 0.1038(6) 0.109(3) Uani 0.859(12) 1 d PDU C 1 
O44A O 0.0347(7) 0.4213(3) 0.1761(5) 0.112(3) Uani 0.859(12) 1 d PDU C 1 
O41B O -0.086(3) 0.4149(14) 0.0189(19) 0.105(17) Uani 0.141(12) 1 d PDU C 2 
O42B O 0.092(3) 0.3752(11) 0.072(3) 0.065(13) Uani 0.141(12) 1 d PDU C 2 
O43B O 0.053(3) 0.4511(8) 0.112(3) 0.094(15) Uani 0.141(12) 1 d PDU C 2 
O44B O -0.074(4) 0.3933(13) 0.166(2) 0.103(16) Uani 0.141(12) 1 d PDU C 2 
Cl5 Cl 0.05709(15) 0.69581(5) 0.63304(9) 0.0529(4) Uani 1 1 d D . . 
O51A O -0.0426(7) 0.7294(2) 0.6250(4) 0.0533(18) Uani 0.847(10) 1 d PDU D 1 
O52A O 0.0597(6) 0.6767(2) 0.7190(3) 0.073(2) Uani 0.847(10) 1 d PDU D 1 
O53A O 0.0485(7) 0.6623(2) 0.5656(4) 0.073(2) Uani 0.847(10) 1 d PDU D 1 
O54A O 0.1800(6) 0.7187(3) 0.6233(5) 0.115(3) Uani 0.847(10) 1 d PDU D 1 
O51B O 0.133(3) 0.6942(13) 0.7071(18) 0.114(18) Uani 0.153(10) 1 d PDU D 2 
O52B O 0.114(3) 0.6798(12) 0.5561(16) 0.086(14) Uani 0.153(10) 1 d PDU D 2 
O53B O -0.047(3) 0.6610(10) 0.647(3) 0.119(17) Uani 0.153(10) 1 d PDU D 2 
O54B O -0.004(3) 0.7397(8) 0.620(3) 0.056(14) Uani 0.153(10) 1 d PDU D 2 
O61 O 0.5338(5) 0.40510(16) 0.0837(4) 0.0868(17) Uani 1 1 d D . . 
Cl6A Cl 0.4950(11) 0.3623(3) 0.0563(7) 0.062(2) Uani 0.370(11) 1 d PD E 1 
O62A O 0.526(2) 0.3275(6) 0.1213(11) 0.127(5) Uiso 0.370(11) 1 d PD E 1 
O63A O 0.3848(15) 0.3514(7) 0.0191(12) 0.127(5) Uiso 0.370(11) 1 d PD E 1 
O64A O 0.5615(16) 0.3563(6) -0.0251(10) 0.127(5) Uiso 0.370(11) 1 d PD E 1 
Cl6B Cl 0.4580(6) 0.36568(19) 0.0868(4) 0.0554(12) Uani 0.630(11) 1 d PD E 2 
O62B O 0.4218(11) 0.3585(4) 0.1768(7) 0.140(3) Uiso 0.630(11) 1 d PD E 2 
O63B O 0.5388(12) 0.3244(4) 0.0817(9) 0.140(3) Uiso 0.630(11) 1 d PD E 2 
O64B O 0.3466(11) 0.3698(5) 0.0465(8) 0.140(3) Uiso 0.630(11) 1 d PD E 2 

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 
Co 0.0302(3) 0.0276(3) 0.0258(3) -0.0014(2) 0.0028(2) -0.0001(3) 
N1 0.032(2) 0.049(3) 0.038(2) -0.012(2) 0.0019(19) 0.0015(19) 
C2 0.046(3) 0.083(5) 0.047(4) -0.014(3) -0.005(3) 0.017(3) 
C3 0.043(4) 0.127(7) 0.085(6) -0.034(5) -0.014(4) 0.026(4) 
C4 0.037(4) 0.129(8) 0.112(7) -0.040(6) 0.019(4) -0.020(5) 
C4A 0.036(3) 0.086(5) 0.080(5) -0.022(4) 0.015(3) -0.014(3) 
C4B 0.041(3) 0.046(3) 0.049(3) -0.016(3) 0.015(3) -0.010(2) 
C5 0.068(5) 0.102(7) 0.119(8) -0.023(6) 0.056(5) -0.042(5) 
C6 0.107(7) 0.078(6) 0.092(6) -0.002(5) 0.060(6) -0.025(5) 
C6A 0.086(5) 0.039(3) 0.055(4) -0.009(3) 0.031(4) -0.021(3) 
C6B 0.051(3) 0.035(3) 0.035(3) -0.011(2) 0.010(2) -0.009(2) 
C7 0.142(8) 0.039(3) 0.036(3) 0.004(3) 0.023(4) 0.006(4) 
C8 0.113(6) 0.039(3) 0.037(3) 0.008(3) -0.006(4) 0.007(4) 
C9 0.061(4) 0.038(3) 0.035(3) -0.001(2) -0.008(3) 0.000(3) 
N10 0.045(2) 0.025(2) 0.028(2) -0.0034(16) 0.0017(18) -0.0027(17) 
N2 0.034(2) 0.037(2) 0.047(3) 0.0006(19) 0.0067(19) 0.0000(18) 
N3 0.045(2) 0.034(2) 0.036(2) -0.0025(18) 0.0074(19) 0.0012(19) 
N4 0.042(2) 0.034(2) 0.031(2) -0.0022(17) 0.0009(18) 0.0003(18) 
N5 0.054(3) 0.037(2) 0.032(2) 0.0019(18) 0.006(2) 0.006(2) 
Co' 0.0251(3) 0.0289(3) 0.0258(3) -0.0015(2) 0.0021(2) 0.0006(2) 
N1' 0.040(2) 0.028(2) 0.032(2) -0.0025(17) 0.0012(18) 0.0011(17) 
C2' 0.054(3) 0.036(3) 0.043(3) 0.001(2) 0.014(3) -0.002(2) 
C3' 0.089(5) 0.042(3) 0.043(3) 0.005(3) 0.019(3) -0.006(3) 
C4' 0.112(6) 0.037(3) 0.040(3) 0.009(3) -0.009(4) -0.003(4) 
C4A' 0.080(4) 0.034(3) 0.046(3) -0.001(3) -0.017(3) 0.010(3) 
C4B' 0.049(3) 0.029(3) 0.035(3) -0.005(2) -0.010(2) 0.005(2) 
C5' 0.093(6) 0.049(4) 0.077(5) 0.001(4) -0.040(5) 0.016(4) 
C6' 0.066(5) 0.069(5) 0.096(6) -0.015(4) -0.041(4) 0.031(4) 
C6A' 0.040(3) 0.056(4) 0.068(4) -0.017(3) -0.016(3) 0.014(3) 
C6B' 0.034(3) 0.039(3) 0.041(3) -0.014(2) -0.007(2) 0.010(2) 
C7' 0.033(3) 0.089(5) 0.097(6) -0.024(5) -0.013(4) 0.013(3) 
C8' 0.034(3) 0.107(6) 0.067(4) -0.017(4) 0.013(3) -0.002(3) 
C9' 0.031(3) 0.069(4) 0.047(3) -0.004(3) 0.008(2) -0.001(3) 
N10' 0.032(2) 0.042(2) 0.035(2) -0.0091(19) -0.0012(18) 0.0044(18) 
N2' 0.042(2) 0.036(2) 0.037(2) -0.0040(18) -0.0008(19) 0.0060(19) 
N3' 0.035(2) 0.036(2) 0.031(2) -0.0025(17) -0.0017(17) -0.0010(18) 
N4' 0.036(2) 0.040(2) 0.034(2) 0.0027(18) 0.0049(18) 0.0001(19) 
N5' 0.028(2) 0.040(2) 0.037(2) -0.0016(18) 0.0034(17) 0.0014(17) 
Cl1 0.0492(8) 0.0384(7) 0.0392(7) -0.0016(5) 0.0047(6) 0.0007(6) 
O11 0.065(3) 0.040(2) 0.069(3) -0.005(2) 0.018(2) -0.0153(19) 
O12A 0.087(9) 0.092(9) 0.049(7) -0.009(6) -0.005(6) -0.011(7) 
O13A 0.085(9) 0.046(6) 0.083(9) -0.006(6) 0.022(7) 0.003(6) 
O14A 0.038(6) 0.069(8) 0.092(9) 0.019(7) 0.001(6) -0.002(5) 
O12B 0.119(14) 0.159(18) 0.103(13) 0.037(12) -0.044(11) 0.032(13) 
O13B 0.117(15) 0.046(7) 0.053(7) -0.009(5) 0.010(8) -0.032(7) 
O14B 0.097(10) 0.072(9) 0.107(15) 0.030(9) 0.069(9) 0.029(7) 
Cl2 0.0418(7) 0.0319(6) 0.0399(7) 0.0012(5) -0.0064(5) -0.0018(5) 
O21 0.148(5) 0.039(2) 0.084(4) 0.012(2) 0.005(3) 0.014(3) 
O22 0.101(4) 0.066(3) 0.080(3) -0.028(3) -0.021(3) -0.016(3) 
O23 0.060(3) 0.107(4) 0.116(5) 0.002(4) -0.038(3) 0.007(3) 
O24 0.109(5) 0.134(5) 0.078(4) 0.010(4) 0.043(3) -0.024(4) 
Cl3 0.0438(7) 0.0523(8) 0.0334(7) -0.0030(6) 0.0042(5) -0.0130(6) 
O31A 0.051(4) 0.095(6) 0.084(5) -0.007(5) 0.025(3) -0.018(4) 
O32A 0.090(5) 0.091(6) 0.074(5) -0.043(4) 0.020(4) -0.010(5) 
O33A 0.152(7) 0.063(5) 0.152(8) 0.007(5) 0.050(6) -0.037(5) 
O34A 0.123(7) 0.162(8) 0.060(4) 0.013(5) -0.009(4) 0.034(6) 
O31B 0.078(10) 0.072(11) 0.084(11) -0.031(8) -0.015(8) -0.021(8) 
O32B 0.134(15) 0.116(14) 0.134(15) 0.030(10) 0.002(10) -0.017(10) 
O33B 0.082(11) 0.102(12) 0.048(9) -0.001(8) 0.011(8) -0.015(9) 
O34B 0.064(10) 0.080(12) 0.065(10) 0.003(9) -0.009(8) 0.006(8) 
Cl4 0.0758(11) 0.0476(8) 0.0487(8) -0.0026(6) 0.0249(8) 0.0118(7) 
O41A 0.149(6) 0.072(4) 0.103(5) 0.036(4) 0.061(5) 0.011(4) 
O42A 0.122(6) 0.070(4) 0.093(5) -0.016(4) 0.018(4) 0.039(5) 
O43A 0.078(4) 0.119(5) 0.130(6) -0.002(5) 0.033(4) -0.010(4) 
O44A 0.115(6) 0.144(6) 0.076(5) -0.049(4) 0.003(4) -0.001(5) 
O41B 0.103(19) 0.111(19) 0.100(19) -0.005(10) -0.004(10) 0.008(10) 
O42B 0.062(15) 0.069(16) 0.063(15) -0.007(10) 0.008(10) 0.016(10) 
O43B 0.093(17) 0.085(17) 0.103(18) -0.007(10) 0.000(10) -0.006(10) 
O44B 0.107(19) 0.107(18) 0.096(18) 0.001(10) 0.017(10) 0.000(10) 
Cl5 0.0581(9) 0.0615(9) 0.0390(7) -0.0053(6) -0.0024(6) 0.0239(7) 
O51A 0.057(4) 0.053(3) 0.050(3) -0.004(3) -0.002(3) 0.031(3) 
O52A 0.087(4) 0.087(4) 0.046(3) 0.016(3) 0.001(3) 0.043(4) 
O53A 0.089(5) 0.066(4) 0.064(4) -0.026(3) -0.024(3) 0.035(3) 
O54A 0.067(4) 0.155(6) 0.122(6) -0.012(5) 0.014(4) -0.033(4) 
O51B 0.12(2) 0.11(2) 0.11(2) -0.003(10) -0.007(11) 0.004(10) 
O52B 0.085(16) 0.083(16) 0.090(16) -0.004(10) 0.012(10) 0.015(10) 
O53B 0.113(19) 0.115(19) 0.13(2) 0.005(10) 0.006(10) 0.001(10) 
O54B 0.059(17) 0.053(16) 0.055(15) 0.001(9) -0.006(10) -0.001(9) 
O61 0.116(4) 0.050(3) 0.093(4) 0.007(3) -0.036(3) -0.032(3) 
Cl6A 0.083(6) 0.043(3) 0.058(5) 0.013(3) -0.026(4) -0.001(3) 
Cl6B 0.076(3) 0.0401(17) 0.050(3) 0.0078(17) -0.0221(19) -0.0189(18) 

_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 
Co N5 1.952(4) . Y 
Co N10 1.952(4) . Y 
Co N1 1.962(4) . Y 
Co N3 1.962(4) . Y 
Co N2 1.964(4) . Y 
Co N4 1.964(4) . Y 
N1 C2 1.327(7) . ? 
N1 C4B 1.360(7) . ? 
C2 C3 1.404(10) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.356(12) . ? 
C3 H3 0.9300 . ? 
C4 C4A 1.370(12) . ? 
C4 H4 0.9300 . ? 
C4A C4B 1.400(8) . ? 
C4A C5 1.434(12) . ? 
C4B C6B 1.397(8) . ? 
C5 C6 1.327(13) . ? 
C5 H5 0.9300 . ? 
C6 C6A 1.427(11) . ? 
C6 H6 0.9300 . ? 
C6A C7 1.404(10) . ? 
C6A C6B 1.410(8) . ? 
C6B N10 1.351(7) . ? 
C7 C8 1.335(11) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.391(8) . ? 
C8 H8 0.9300 . ? 
C9 N10 1.331(7) . ? 
C9 H9 0.9300 . ? 
N2 H2A 0.8900 . ? 
N2 H2B 0.8900 . ? 
N2 H2C 0.8900 . ? 
N3 H3A 0.8900 . ? 
N3 H3B 0.8900 . ? 
N3 H3C 0.8900 . ? 
N4 H4A 0.8900 . ? 
N4 H4B 0.8900 . ? 
N4 H4C 0.8900 . ? 
N5 H5A 0.8900 . ? 
N5 H5B 0.8900 . ? 
N5 H5C 0.8900 . ? 
Co' N3' 1.955(4) . Y 
Co' N10' 1.957(4) . Y 
Co' N5' 1.958(4) . Y 
Co' N2' 1.962(4) . Y 
Co' N1' 1.964(4) . Y 
Co' N4' 1.969(4) . Y 
N1' C2' 1.333(6) . ? 
N1' C4B' 1.348(6) . ? 
C2' C3' 1.393(8) . ? 
C2' H2' 0.9300 . ? 
C3' C4' 1.349(10) . ? 
C3' H3' 0.9300 . ? 
C4' C4A' 1.399(9) . ? 
C4' H4' 0.9300 . ? 
C4A' C4B' 1.405(7) . ? 
C4A' C5' 1.437(10) . ? 
C4B' C6B' 1.420(8) . ? 
C5' C6' 1.328(11) . ? 
C5' H5' 0.9300 . ? 
C6' C6A' 1.426(10) . ? 
C6' H6' 0.9300 . ? 
C6A' C6B' 1.393(7) . ? 
C6A' C7' 1.401(10) . ? 
C6B' N10' 1.361(7) . ? 
C7' C8' 1.355(10) . ? 
C7' H7' 0.9300 . ? 
C8' C9' 1.398(8) . ? 
C8' H8' 0.9300 . ? 
C9' N10' 1.326(7) . ? 
C9' H9' 0.9300 . ? 
N2' H2A' 0.8900 . ? 
N2' H2B' 0.8900 . ? 
N2' H2C' 0.8900 . ? 
N3' H3A' 0.8900 . ? 
N3' H3B' 0.8900 . ? 
N3' H3C' 0.8900 . ? 
N4' H4A' 0.8900 . ? 
N4' H4B' 0.8900 . ? 
N4' H4C' 0.8900 . ? 
N5' H5A' 0.8900 . ? 
N5' H5B' 0.8900 . ? 
N5' H6C' 0.8900 . ? 
Cl1 O12A 1.392(11) . ? 
Cl1 O12B 1.404(11) . ? 
Cl1 O13B 1.412(10) . ? 
Cl1 O14A 1.421(11) . ? 
Cl1 O13A 1.425(11) . ? 
Cl1 O14B 1.433(10) . ? 
Cl1 O11 1.435(4) . ? 
Cl2 O21 1.384(4) . ? 
Cl2 O22 1.402(4) . ? 
Cl2 O23 1.403(5) . ? 
Cl2 O24 1.443(5) . ? 
Cl3 O33B 1.354(14) . ? 
Cl3 O31B 1.357(12) . ? 
Cl3 O33A 1.383(7) . ? 
Cl3 O32A 1.414(6) . ? 
Cl3 O34A 1.415(7) . ? 
Cl3 O31A 1.416(6) . ? 
Cl3 O32B 1.420(15) . ? 
Cl3 O34B 1.458(14) . ? 
Cl4 O44B 1.355(17) . ? 
Cl4 O41A 1.373(6) . ? 
Cl4 O42B 1.392(17) . ? 
Cl4 O41B 1.407(18) . ? 
Cl4 O44A 1.410(6) . ? 
Cl4 O42A 1.418(6) . ? 
Cl4 O43A 1.432(6) . ? 
Cl4 O43B 1.482(17) . ? 
Cl5 O51B 1.372(17) . ? 
Cl5 O52B 1.393(17) . ? 
Cl5 O53A 1.394(5) . ? 
Cl5 O54B 1.408(17) . ? 
Cl5 O52A 1.410(5) . ? 
Cl5 O51A 1.420(5) . ? 
Cl5 O54A 1.458(6) . ? 
Cl5 O53B 1.495(18) . ? 
O61 Cl6A 1.341(10) . ? 
O61 Cl6B 1.372(7) . ? 
Cl6A O63A 1.320(14) . ? 
Cl6A O62A 1.426(14) . ? 
Cl6A O64A 1.437(15) . ? 
Cl6B O64B 1.322(11) . ? 
Cl6B O62B 1.434(11) . ? 
Cl6B O63B 1.446(11) . ? 

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 
N5 Co N10 176.46(18) . . Y 
N5 Co N1 93.25(19) . . Y 
N10 Co N1 83.60(18) . . Y 
N5 Co N3 90.01(18) . . Y 
N10 Co N3 91.60(16) . . Y 
N1 Co N3 89.83(17) . . Y 
N5 Co N2 89.98(19) . . Y 
N10 Co N2 93.18(18) . . Y 
N1 Co N2 176.72(19) . . Y 
N3 Co N2 89.62(18) . . Y 
N5 Co N4 90.41(17) . . Y 
N10 Co N4 87.99(16) . . Y 
N1 Co N4 90.41(17) . . Y 
N3 Co N4 179.51(18) . . Y 
N2 Co N4 90.12(18) . . Y 
C2 N1 C4B 118.1(5) . . ? 
C2 N1 Co 130.6(4) . . ? 
C4B N1 Co 111.3(4) . . ? 
N1 C2 C3 121.6(7) . . ? 
N1 C2 H2 119.2 . . ? 
C3 C2 H2 119.2 . . ? 
C4 C3 C2 119.3(8) . . ? 
C4 C3 H3 120.4 . . ? 
C2 C3 H3 120.4 . . ? 
C3 C4 C4A 121.0(7) . . ? 
C3 C4 H4 119.5 . . ? 
C4A C4 H4 119.5 . . ? 
C4 C4A C4B 117.0(7) . . ? 
C4 C4A C5 125.5(7) . . ? 
C4B C4A C5 117.6(7) . . ? 
N1 C4B C6B 116.6(5) . . ? 
N1 C4B C4A 123.0(6) . . ? 
C6B C4B C4A 120.4(6) . . ? 
C6 C5 C4A 121.9(7) . . ? 
C6 C5 H5 119.1 . . ? 
C4A C5 H5 119.1 . . ? 
C5 C6 C6A 121.9(8) . . ? 
C5 C6 H6 119.0 . . ? 
C6A C6 H6 119.0 . . ? 
C7 C6A C6B 117.1(6) . . ? 
C7 C6A C6 125.9(7) . . ? 
C6B C6A C6 116.9(7) . . ? 
N10 C6B C4B 116.5(5) . . ? 
N10 C6B C6A 122.2(6) . . ? 
C4B C6B C6A 121.3(6) . . ? 
C8 C7 C6A 119.6(6) . . ? 
C8 C7 H7 120.2 . . ? 
C6A C7 H7 120.2 . . ? 
C7 C8 C9 120.7(7) . . ? 
C7 C8 H8 119.6 . . ? 
C9 C8 H8 119.6 . . ? 
N10 C9 C8 121.7(6) . . ? 
N10 C9 H9 119.2 . . ? 
C8 C9 H9 119.2 . . ? 
C9 N10 C6B 118.6(5) . . ? 
C9 N10 Co 129.3(4) . . ? 
C6B N10 Co 112.0(3) . . ? 
Co N2 H2A 109.5 . . ? 
Co N2 H2B 109.5 . . ? 
H2A N2 H2B 109.5 . . ? 
Co N2 H2C 109.5 . . ? 
H2A N2 H2C 109.5 . . ? 
H2B N2 H2C 109.5 . . ? 
Co N3 H3A 109.5 . . ? 
Co N3 H3B 109.5 . . ? 
H3A N3 H3B 109.5 . . ? 
Co N3 H3C 109.5 . . ? 
H3A N3 H3C 109.5 . . ? 
H3B N3 H3C 109.5 . . ? 
Co N4 H4A 109.5 . . ? 
Co N4 H4B 109.5 . . ? 
H4A N4 H4B 109.5 . . ? 
Co N4 H4C 109.5 . . ? 
H4A N4 H4C 109.5 . . ? 
H4B N4 H4C 109.5 . . ? 
Co N5 H5A 109.5 . . ? 
Co N5 H5B 109.5 . . ? 
H5A N5 H5B 109.5 . . ? 
Co N5 H5C 109.5 . . ? 
H5A N5 H5C 109.5 . . ? 
H5B N5 H5C 109.5 . . ? 
N3' Co' N10' 90.69(17) . . Y 
N3' Co' N5' 90.75(17) . . Y 
N10' Co' N5' 176.02(18) . . Y 
N3' Co' N2' 179.79(18) . . Y 
N10' Co' N2' 89.36(17) . . Y 
N5' Co' N2' 89.21(17) . . Y 
N3' Co' N1' 88.77(16) . . Y 
N10' Co' N1' 83.27(17) . . Y 
N5' Co' N1' 93.06(17) . . Y 
N2' Co' N1' 91.44(17) . . Y 
N3' Co' N4' 89.98(17) . . Y 
N10' Co' N4' 94.06(18) . . Y 
N5' Co' N4' 89.65(17) . . Y 
N2' Co' N4' 89.81(18) . . Y 
N1' Co' N4' 177.03(18) . . Y 
C2' N1' C4B' 117.9(5) . . ? 
C2' N1' Co' 129.5(4) . . ? 
C4B' N1' Co' 112.3(3) . . ? 
N1' C2' C3' 121.8(6) . . ? 
N1' C2' H2' 119.1 . . ? 
C3' C2' H2' 119.1 . . ? 
C4' C3' C2' 120.8(6) . . ? 
C4' C3' H3' 119.6 . . ? 
C2' C3' H3' 119.6 . . ? 
C3' C4' C4A' 119.0(6) . . ? 
C3' C4' H4' 120.5 . . ? 
C4A' C4' H4' 120.5 . . ? 
C4' C4A' C4B' 117.2(6) . . ? 
C4' C4A' C5' 125.0(6) . . ? 
C4B' C4A' C5' 117.7(6) . . ? 
N1' C4B' C4A' 123.2(5) . . ? 
N1' C4B' C6B' 116.4(4) . . ? 
C4A' C4B' C6B' 120.4(5) . . ? 
C6' C5' C4A' 121.3(7) . . ? 
C6' C5' H5' 119.3 . . ? 
C4A' C5' H5' 119.3 . . ? 
C5' C6' C6A' 122.0(6) . . ? 
C5' C6' H6' 119.0 . . ? 
C6A' C6' H6' 119.0 . . ? 
C6B' C6A' C7' 115.7(6) . . ? 
C6B' C6A' C6' 118.4(6) . . ? 
C7' C6A' C6' 125.9(6) . . ? 
N10' C6B' C6A' 124.4(5) . . ? 
N10' C6B' C4B' 115.4(4) . . ? 
C6A' C6B' C4B' 120.1(5) . . ? 
C8' C7' C6A' 120.7(6) . . ? 
C8' C7' H7' 119.7 . . ? 
C6A' C7' H7' 119.7 . . ? 
C7' C8' C9' 119.6(6) . . ? 
C7' C8' H8' 120.2 . . ? 
C9' C8' H8' 120.2 . . ? 
N10' C9' C8' 122.2(6) . . ? 
N10' C9' H9' 118.9 . . ? 
C8' C9' H9' 118.9 . . ? 
C9' N10' C6B' 117.4(5) . . ? 
C9' N10' Co' 130.1(4) . . ? 
C6B' N10' Co' 112.5(3) . . ? 
Co' N2' H2A' 109.5 . . ? 
Co' N2' H2B' 109.5 . . ? 
H2A' N2' H2B' 109.5 . . ? 
Co' N2' H2C' 109.5 . . ? 
H2A' N2' H2C' 109.5 . . ? 
H2B' N2' H2C' 109.5 . . ? 
Co' N3' H3A' 109.5 . . ? 
Co' N3' H3B' 109.5 . . ? 
H3A' N3' H3B' 109.5 . . ? 
Co' N3' H3C' 109.5 . . ? 
H3A' N3' H3C' 109.5 . . ? 
H3B' N3' H3C' 109.5 . . ? 
Co' N4' H4A' 109.5 . . ? 
Co' N4' H4B' 109.5 . . ? 
H4A' N4' H4B' 109.5 . . ? 
Co' N4' H4C' 109.5 . . ? 
H4A' N4' H4C' 109.5 . . ? 
H4B' N4' H4C' 109.5 . . ? 
Co' N5' H5A' 109.5 . . ? 
Co' N5' H5B' 109.5 . . ? 
H5A' N5' H5B' 109.5 . . ? 
Co' N5' H6C' 109.5 . . ? 
H5A' N5' H6C' 109.5 . . ? 
H5B' N5' H6C' 109.5 . . ? 
O12B Cl1 O13B 110.7(9) . . ? 
O12A Cl1 O14A 110.0(9) . . ? 
O12A Cl1 O13A 108.6(9) . . ? 
O12B Cl1 O14B 106.9(9) . . ? 
O13B Cl1 O14B 110.4(9) . . ? 
O12A Cl1 O11 113.0(7) . . ? 
O12B Cl1 O11 112.2(9) . . ? 
O13B Cl1 O11 108.7(6) . . ? 
O14A Cl1 O11 109.1(7) . . ? 
O13A Cl1 O11 108.7(8) . . ? 
O14B Cl1 O11 107.8(6) . . ? 
O21 Cl2 O22 111.2(3) . . ? 
O21 Cl2 O23 110.8(4) . . ? 
O22 Cl2 O23 109.9(3) . . ? 
O21 Cl2 O24 108.3(4) . . ? 
O22 Cl2 O24 109.2(3) . . ? 
O23 Cl2 O24 107.4(4) . . ? 
O33B Cl3 O31B 118.3(12) . . ? 
O33A Cl3 O32A 110.7(5) . . ? 
O33A Cl3 O34A 109.3(6) . . ? 
O32A Cl3 O34A 109.4(6) . . ? 
O33A Cl3 O31A 112.8(6) . . ? 
O32A Cl3 O31A 108.1(5) . . ? 
O34A Cl3 O31A 106.5(5) . . ? 
O33B Cl3 O32B 110.5(13) . . ? 
O31B Cl3 O32B 105.3(12) . . ? 
O33B Cl3 O34B 107.8(12) . . ? 
O31B Cl3 O34B 107.5(11) . . ? 
O32B Cl3 O34B 106.8(12) . . ? 
O44B Cl4 O42B 116.1(16) . . ? 
O44B Cl4 O41B 113.5(16) . . ? 
O42B Cl4 O41B 112.3(16) . . ? 
O41A Cl4 O44A 113.8(5) . . ? 
O41A Cl4 O42A 111.5(4) . . ? 
O44A Cl4 O42A 111.7(5) . . ? 
O41A Cl4 O43A 108.6(5) . . ? 
O44A Cl4 O43A 105.1(5) . . ? 
O42A Cl4 O43A 105.5(5) . . ? 
O44B Cl4 O43B 106.6(15) . . ? 
O42B Cl4 O43B 104.0(14) . . ? 
O41B Cl4 O43B 102.8(14) . . ? 
O51B Cl5 O52B 114.7(16) . . ? 
O51B Cl5 O54B 113.9(16) . . ? 
O52B Cl5 O54B 111.5(15) . . ? 
O53A Cl5 O52A 114.6(4) . . ? 
O53A Cl5 O51A 110.5(4) . . ? 
O52A Cl5 O51A 109.9(4) . . ? 
O53A Cl5 O54A 105.9(4) . . ? 
O52A Cl5 O54A 104.9(4) . . ? 
O51A Cl5 O54A 110.8(5) . . ? 
O51B Cl5 O53B 106.8(15) . . ? 
O52B Cl5 O53B 103.5(14) . . ? 
O54B Cl5 O53B 105.3(14) . . ? 
O63A Cl6A O61 127.2(11) . . ? 
O63A Cl6A O62A 109.2(12) . . ? 
O61 Cl6A O62A 109.9(10) . . ? 
O63A Cl6A O64A 92.6(10) . . ? 
O61 Cl6A O64A 102.7(10) . . ? 
O62A Cl6A O64A 113.6(12) . . ? 
O64B Cl6B O61 115.3(7) . . ? 
O64B Cl6B O62B 101.7(8) . . ? 
O61 Cl6B O62B 108.1(6) . . ? 
O64B Cl6B O63B 124.6(8) . . ? 
O61 Cl6B O63B 107.8(7) . . ? 
O62B Cl6B O63B 95.9(7) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N5 Co N1 C2 -3.5(5) . . . . ? 
N10 Co N1 C2 178.2(5) . . . . ? 
N3 Co N1 C2 86.5(5) . . . . ? 
N2 Co N1 C2 167(3) . . . . ? 
N4 Co N1 C2 -93.9(5) . . . . ? 
N5 Co N1 C4B 177.4(3) . . . . ? 
N10 Co N1 C4B -0.9(3) . . . . ? 
N3 Co N1 C4B -92.6(4) . . . . ? 
N2 Co N1 C4B -12(3) . . . . ? 
N4 Co N1 C4B 87.0(3) . . . . ? 
C4B N1 C2 C3 -1.4(9) . . . . ? 
Co N1 C2 C3 179.6(5) . . . . ? 
N1 C2 C3 C4 1.0(11) . . . . ? 
C2 C3 C4 C4A -0.6(13) . . . . ? 
C3 C4 C4A C4B 0.8(12) . . . . ? 
C3 C4 C4A C5 -179.4(8) . . . . ? 
C2 N1 C4B C6B -178.8(5) . . . . ? 
Co N1 C4B C6B 0.4(6) . . . . ? 
C2 N1 C4B C4A 1.6(8) . . . . ? 
Co N1 C4B C4A -179.2(5) . . . . ? 
C4 C4A C4B N1 -1.3(9) . . . . ? 
C5 C4A C4B N1 178.9(6) . . . . ? 
C4 C4A C4B C6B 179.2(6) . . . . ? 
C5 C4A C4B C6B -0.7(9) . . . . ? 
C4 C4A C5 C6 -179.6(9) . . . . ? 
C4B C4A C5 C6 0.3(12) . . . . ? 
C4A C5 C6 C6A -0.9(14) . . . . ? 
C5 C6 C6A C7 -179.4(8) . . . . ? 
C5 C6 C6A C6B 1.8(12) . . . . ? 
N1 C4B C6B N10 0.7(7) . . . . ? 
C4A C4B C6B N10 -179.7(5) . . . . ? 
N1 C4B C6B C6A -177.8(5) . . . . ? 
C4A C4B C6B C6A 1.8(8) . . . . ? 
C7 C6A C6B N10 0.4(8) . . . . ? 
C6 C6A C6B N10 179.3(5) . . . . ? 
C7 C6A C6B C4B 178.8(5) . . . . ? 
C6 C6A C6B C4B -2.3(8) . . . . ? 
C6B C6A C7 C8 -0.7(9) . . . . ? 
C6 C6A C7 C8 -179.5(7) . . . . ? 
C6A C7 C8 C9 1.0(9) . . . . ? 
C7 C8 C9 N10 -0.9(9) . . . . ? 
C8 C9 N10 C6B 0.5(7) . . . . ? 
C8 C9 N10 Co -176.3(4) . . . . ? 
C4B C6B N10 C9 -178.8(4) . . . . ? 
C6A C6B N10 C9 -0.3(7) . . . . ? 
C4B C6B N10 Co -1.4(5) . . . . ? 
C6A C6B N10 Co 177.1(4) . . . . ? 
N5 Co N10 C9 151(3) . . . . ? 
N1 Co N10 C9 178.3(4) . . . . ? 
N3 Co N10 C9 -92.0(4) . . . . ? 
N2 Co N10 C9 -2.3(4) . . . . ? 
N4 Co N10 C9 87.7(4) . . . . ? 
N5 Co N10 C6B -26(3) . . . . ? 
N1 Co N10 C6B 1.3(3) . . . . ? 
N3 Co N10 C6B 90.9(3) . . . . ? 
N2 Co N10 C6B -179.4(3) . . . . ? 
N4 Co N10 C6B -89.3(3) . . . . ? 
N3' Co' N1' C2' 85.0(4) . . . . ? 
N10' Co' N1' C2' 175.8(4) . . . . ? 
N5' Co' N1' C2' -5.7(4) . . . . ? 
N2' Co' N1' C2' -95.0(4) . . . . ? 
N4' Co' N1' C2' 150(3) . . . . ? 
N3' Co' N1' C4B' -89.1(3) . . . . ? 
N10' Co' N1' C4B' 1.8(3) . . . . ? 
N5' Co' N1' C4B' -179.8(3) . . . . ? 
N2' Co' N1' C4B' 91.0(3) . . . . ? 
N4' Co' N1' C4B' -24(3) . . . . ? 
C4B' N1' C2' C3' 1.4(7) . . . . ? 
Co' N1' C2' C3' -172.4(4) . . . . ? 
N1' C2' C3' C4' -2.5(9) . . . . ? 
C2' C3' C4' C4A' 0.9(9) . . . . ? 
C3' C4' C4A' C4B' 1.5(8) . . . . ? 
C3' C4' C4A' C5' -179.6(6) . . . . ? 
C2' N1' C4B' C4A' 1.2(7) . . . . ? 
Co' N1' C4B' C4A' 176.0(4) . . . . ? 
C2' N1' C4B' C6B' -177.7(4) . . . . ? 
Co' N1' C4B' C6B' -2.9(5) . . . . ? 
C4' C4A' C4B' N1' -2.7(8) . . . . ? 
C5' C4A' C4B' N1' 178.3(5) . . . . ? 
C4' C4A' C4B' C6B' 176.2(5) . . . . ? 
C5' C4A' C4B' C6B' -2.8(8) . . . . ? 
C4' C4A' C5' C6' -177.6(7) . . . . ? 
C4B' C4A' C5' C6' 1.3(10) . . . . ? 
C4A' C5' C6' C6A' 0.2(11) . . . . ? 
C5' C6' C6A' C6B' -0.3(10) . . . . ? 
C5' C6' C6A' C7' 178.9(7) . . . . ? 
C7' C6A' C6B' N10' -1.4(8) . . . . ? 
C6' C6A' C6B' N10' 177.8(5) . . . . ? 
C7' C6A' C6B' C4B' 179.5(5) . . . . ? 
C6' C6A' C6B' C4B' -1.3(8) . . . . ? 
N1' C4B' C6B' N10' 2.7(6) . . . . ? 
C4A' C4B' C6B' N10' -176.3(4) . . . . ? 
N1' C4B' C6B' C6A' -178.2(5) . . . . ? 
C4A' C4B' C6B' C6A' 2.9(7) . . . . ? 
C6B' C6A' C7' C8' 0.2(10) . . . . ? 
C6' C6A' C7' C8' -178.9(7) . . . . ? 
C6A' C7' C8' C9' 1.6(11) . . . . ? 
C7' C8' C9' N10' -2.5(10) . . . . ? 
C8' C9' N10' C6B' 1.3(8) . . . . ? 
C8' C9' N10' Co' -177.7(5) . . . . ? 
C6A' C6B' N10' C9' 0.7(7) . . . . ? 
C4B' C6B' N10' C9' 179.8(5) . . . . ? 
C6A' C6B' N10' Co' 179.9(4) . . . . ? 
C4B' C6B' N10' Co' -1.1(5) . . . . ? 
N3' Co' N10' C9' -92.7(5) . . . . ? 
N5' Co' N10' C9' 156(2) . . . . ? 
N2' Co' N10' C9' 87.1(5) . . . . ? 
N1' Co' N10' C9' 178.6(5) . . . . ? 
N4' Co' N10' C9' -2.7(5) . . . . ? 
N3' Co' N10' C6B' 88.3(3) . . . . ? 
N5' Co' N10' C6B' -23(3) . . . . ? 
N2' Co' N10' C6B' -91.9(3) . . . . ? 
N1' Co' N10' C6B' -0.4(3) . . . . ? 
N4' Co' N10' C6B' 178.3(3) . . . . ? 
Cl6B O61 Cl6A O63A 66.3(17) . . . . ? 
Cl6B O61 Cl6A O62A -69.2(16) . . . . ? 
Cl6B O61 Cl6A O64A 169.6(18) . . . . ? 
Cl6A O61 Cl6B O64B -97.8(15) . . . . ? 
Cl6A O61 Cl6B O62B 149.2(17) . . . . ? 
Cl6A O61 Cl6B O63B 46.5(14) . . . . ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.363 
_refine_diff_density_min   -0.902 
_refine_diff_density_rms    0.104