# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_global 
_journal_coden_Cambridge          440

loop_
_publ_author_name
'Jean-Pierre Simonato'
'Sabrina Chappellet'
'Jacques Pecaut'
'Paul Baret'
'Jean-Claude Marchon'

_publ_contact_author_name         'Dr Jean-Claude Marchon'
_publ_contact_author_address      'CEA, 38054 Grenoble, France'
_publ_requested_journal           'New Journal of Chemistry'
_publ_section_title               
;
Evaluation of cobalt(III) tetramethylchiroporphyrin as an analytical
reagent for the determination of enantiomer composition of primary
amines and aziridines by 1H NMR spectroscopy
;
data_R_naphthyl
_database_code_CSD                104406
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C77 H83 Cl16 Co N6 O8'
_chemical_formula_weight          1846.62
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'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'

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                    11.64390(10)
_cell_length_b                    12.7731(2)
_cell_length_c                    15.5221(3)
_cell_angle_alpha                 81.9830(10)
_cell_angle_beta                  71.16
_cell_angle_gamma                 86.8630(10)
_cell_volume                      2163.44(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             indigo
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.5
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.417
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              950
_exptl_absorpt_coefficient_mu     0.748
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
?
;

_diffrn_temperature               193(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        'Siemens P4'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             10128
_diffrn_reflns_av_R_equivalents   0.0354
_diffrn_reflns_av_sigmaI/netI     0.0854
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.40
_diffrn_reflns_theta_max          26.10
_reflns_number_total              8318
_reflns_number_observed           6546
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens SHELXTL'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w==1/[\s^2^(Fo^2^)+(0.1085P)^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     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0140(5)
_refine_ls_extinction_expression
'Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.02(2)
_refine_ls_number_reflns          8318
_refine_ls_number_parameters      974
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0796
_refine_ls_R_factor_obs           0.0632
_refine_ls_wR_factor_all          0.1702
_refine_ls_wR_factor_obs          0.1576
_refine_ls_goodness_of_fit_all    0.995
_refine_ls_goodness_of_fit_obs    1.053
_refine_ls_restrained_S_all       0.994
_refine_ls_restrained_S_obs       1.053
_refine_ls_shift/esd_max          0.026
_refine_ls_shift/esd_mean         0.001

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.23467(3) 0.94387(2) 0.14807(2) 0.02427(8) Uani 1 d . .
O21 O 0.5195(2) 0.8779(2) -0.1287(2) 0.0557(8) Uani 1 d . .
O22 O 0.5778(2) 0.9513(2) -0.2759(2) 0.0750(9) Uani 1 d . .
O31 O 0.0701(2) 1.2541(2) 0.0445(2) 0.0594(8) Uani 1 d . .
O32 O 0.1167(2) 1.3614(2) -0.0877(2) 0.0813(9) Uani 1 d . .
O41 O 0.4826(2) 0.7701(2) 0.36924(13) 0.0413(6) Uani 1 d . .
O42 O 0.4245(2) 0.7094(2) 0.51947(14) 0.0532(7) Uani 1 d . .
O51 O -0.1746(2) 0.8287(2) 0.38994(14) 0.0446(7) Uani 1 d . .
O52 O -0.2562(2) 0.7134(2) 0.51357(14) 0.0520(7) Uani 1 d . .
N1 N 0.1597(2) 0.8379(2) 0.10514(14) 0.0265(6) Uani 1 d . .
N2 N 0.2760(2) 1.0253(2) 0.02717(14) 0.0273(6) Uani 1 d . .
N3 N 0.3074(2) 1.0499(2) 0.19126(14) 0.0267(6) Uani 1 d . .
N4 N 0.1922(2) 0.8625(2) 0.26972(13) 0.0254(6) Uani 1 d . .
N5 N 0.0890(2) 1.0355(2) 0.18619(14) 0.0271(6) Uani 1 d . .
H5A H 0.0971(2) 1.0655(2) 0.23306(14) 0.033 Uiso 1 calc R .
H5B H 0.0991(2) 1.0881(2) 0.13935(14) 0.033 Uiso 1 calc R .
N6 N 0.3856(2) 0.8557(2) 0.10360(15) 0.0281(6) Uani 1 d . .
H6A H 0.3604(2) 0.7883(2) 0.11529(15) 0.034 Uiso 1 calc R .
H6B H 0.4116(2) 0.8714(2) 0.04209(15) 0.034 Uiso 1 calc R .
C1 C 0.0816(2) 0.7589(2) 0.1576(2) 0.0273(7) Uani 1 d . .
C2 C 0.0507(2) 0.6975(2) 0.0981(2) 0.0320(8) Uani 1 d . .
H2 H -0.0030(2) 0.6413(2) 0.1161(2) 0.038 Uiso 1 calc R .
C3 C 0.1125(2) 0.7352(2) 0.0129(2) 0.0325(8) Uani 1 d . .
H3 H 0.1114(2) 0.7081(2) -0.0395(2) 0.039 Uiso 1 calc R .
C4 C 0.1811(2) 0.8242(2) 0.0139(2) 0.0293(8) Uani 1 d . .
C5 C 0.2478(2) 0.8890(2) -0.0624(2) 0.0315(8) Uani 1 d . .
C6 C 0.2828(2) 0.9898(2) -0.0529(2) 0.0299(8) Uani 1 d . .
C7 C 0.3195(3) 1.0755(2) -0.1285(2) 0.0348(8) Uani 1 d . .
H7 H 0.3351(3) 1.0711(2) -0.1906(2) 0.042 Uiso 1 calc R .
C8 C 0.3261(3) 1.1614(2) -0.0905(2) 0.0403(9) Uani 1 d . .
H8 H 0.3427(3) 1.2295(2) -0.1213(2) 0.048 Uiso 1 calc R .
C9 C 0.3033(2) 1.1311(2) 0.0054(2) 0.0334(8) Uani 1 d . .
C10 C 0.3135(2) 1.1958(2) 0.0676(2) 0.0318(8) Uani 1 d . .
C11 C 0.3271(2) 1.1548(2) 0.1523(2) 0.0298(8) Uani 1 d . .
C12 C 0.3724(3) 1.2110(2) 0.2070(2) 0.0357(8) Uani 1 d . .
H12 H 0.3932(3) 1.2821(2) 0.1947(2) 0.043 Uiso 1 calc R .
C13 C 0.3800(2) 1.1442(2) 0.2789(2) 0.0320(8) Uani 1 d . .
H13 H 0.4083(2) 1.1595(2) 0.3253(2) 0.038 Uiso 1 calc R .
C14 C 0.3358(2) 1.0435(2) 0.2715(2) 0.0256(7) Uani 1 d . .
C15 C 0.3078(2) 0.9590(2) 0.3419(2) 0.0275(7) Uani 1 d . .
C16 C 0.2349(2) 0.8756(2) 0.3417(2) 0.0269(7) Uani 1 d . .
C17 C 0.1816(2) 0.7991(2) 0.4178(2) 0.0305(8) Uani 1 d . .
H17 H 0.1976(2) 0.7897(2) 0.4734(2) 0.037 Uiso 1 calc R .
C18 C 0.1036(2) 0.7425(2) 0.3955(2) 0.0320(8) Uani 1 d . .
H18 H 0.0538(2) 0.6889(2) 0.4337(2) 0.038 Uiso 1 calc R .
C19 C 0.1112(2) 0.7792(2) 0.3032(2) 0.0264(7) Uani 1 d . .
C20 C 0.0525(2) 0.7339(2) 0.2533(2) 0.0260(7) Uani 1 d . .
C21 C 0.2707(3) 0.8566(2) -0.1536(2) 0.0352(8) Uani 1 d . .
H21 H 0.2053(3) 0.8766(2) -0.1798(2) 0.042 Uiso 1 calc R .
C22 C 0.3374(3) 0.7561(2) -0.1839(2) 0.0448(10) Uani 1 d . .
C23 C 0.2940(4) 0.7022(3) -0.2483(2) 0.0703(13) Uani 1 d . .
H23A H 0.2622(4) 0.7543(3) -0.2858(2) 0.106 Uiso 1 calc R .
H23B H 0.2315(4) 0.6528(3) -0.2133(2) 0.106 Uiso 1 calc R .
H23C H 0.3607(4) 0.6653(3) -0.2869(2) 0.106 Uiso 1 calc R .
C24 C 0.3888(3) 0.6814(2) -0.1223(2) 0.0508(11) Uani 1 d . .
H24A H 0.4145(3) 0.7205(2) -0.0834(2) 0.076 Uiso 1 calc R .
H24B H 0.4570(3) 0.6442(2) -0.1588(2) 0.076 Uiso 1 calc R .
H24C H 0.3279(3) 0.6317(2) -0.0852(2) 0.076 Uiso 1 calc R .
C25 C 0.3987(3) 0.8620(2) -0.2260(2) 0.0450(10) Uani 1 d . .
H25 H 0.4007(3) 0.8857(2) -0.2893(2) 0.054 Uiso 1 calc R .
C26 C 0.5043(3) 0.8959(2) -0.2012(2) 0.0495(11) Uani 1 d . .
C27 C 0.6855(5) 0.9884(5) -0.2642(4) 0.131(2) Uani 1 d . .
H27A H 0.7335(5) 1.0274(5) -0.3207(4) 0.197 Uiso 1 calc R .
H27B H 0.7317(5) 0.9291(5) -0.2475(4) 0.197 Uiso 1 calc R .
H27C H 0.6631(5) 1.0334(5) -0.2167(4) 0.197 Uiso 1 calc R .
C31 C 0.3256(2) 1.3126(2) 0.0403(2) 0.0339(8) Uani 1 d . .
H31 H 0.4096(2) 1.3358(2) 0.0102(2) 0.041 Uiso 1 calc R .
C32 C 0.2447(3) 1.3931(2) 0.0935(2) 0.0395(9) Uani 1 d . .
C33 C 0.3040(3) 1.4946(2) 0.0934(2) 0.0602(11) Uani 1 d . .
H33A H 0.2450(3) 1.5404(2) 0.1290(2) 0.090 Uiso 1 calc R .
H33B H 0.3367(3) 1.5285(2) 0.0315(2) 0.090 Uiso 1 calc R .
H33C H 0.3683(3) 1.4797(2) 0.1196(2) 0.090 Uiso 1 calc R .
C34 C 0.1428(3) 1.3588(3) 0.1817(2) 0.0565(11) Uani 1 d . .
H34A H 0.1006(3) 1.4202(3) 0.2063(2) 0.085 Uiso 1 calc R .
H34B H 0.1762(3) 1.3194(3) 0.2255(2) 0.085 Uiso 1 calc R .
H34C H 0.0873(3) 1.3152(3) 0.1689(2) 0.085 Uiso 1 calc R .
C35 C 0.2333(3) 1.3766(2) 0.0019(2) 0.0403(9) Uani 1 d . .
H35 H 0.2691(3) 1.4328(2) -0.0481(2) 0.048 Uiso 1 calc R .
C36 C 0.1308(3) 1.3236(2) -0.0079(2) 0.0460(10) Uani 1 d . .
C37 C 0.0264(5) 1.3088(5) -0.1147(4) 0.154(2) Uani 1 d . .
H37A H 0.0240(5) 1.3425(5) -0.1734(4) 0.231 Uiso 1 calc R .
H37B H -0.0521(5) 1.3139(5) -0.0697(4) 0.231 Uiso 1 calc R .
H37C H 0.0486(5) 1.2357(5) -0.1186(4) 0.231 Uiso 1 calc R .
C41 C 0.3355(2) 0.9721(2) 0.4267(2) 0.0301(8) Uani 1 d . .
H41 H 0.2722(2) 1.0131(2) 0.4670(2) 0.036 Uiso 1 calc R .
C42 C 0.4606(2) 0.9896(2) 0.4342(2) 0.0345(8) Uani 1 d . .
C43 C 0.4678(3) 1.0669(3) 0.4977(2) 0.0564(10) Uani 1 d . .
H43A H 0.3940(3) 1.0646(3) 0.5486(2) 0.085 Uiso 1 calc R .
H43B H 0.4789(3) 1.1370(3) 0.4649(2) 0.085 Uiso 1 calc R .
H43C H 0.5351(3) 1.0482(3) 0.5200(2) 0.085 Uiso 1 calc R .
C44 C 0.5733(2) 0.9862(3) 0.3504(2) 0.0461(10) Uani 1 d . .
H44A H 0.5621(2) 0.9357(3) 0.3136(2) 0.069 Uiso 1 calc R .
H44B H 0.6425(2) 0.9660(3) 0.3700(2) 0.069 Uiso 1 calc R .
H44C H 0.5863(2) 1.0549(3) 0.3149(2) 0.069 Uiso 1 calc R .
C45 C 0.3933(2) 0.8871(2) 0.4821(2) 0.0355(8) Uani 1 d . .
H45 H 0.3582(2) 0.8831(2) 0.5489(2) 0.043 Uiso 1 calc R .
C46 C 0.4401(2) 0.7852(2) 0.4475(2) 0.0363(8) Uani 1 d . .
C47 C 0.4701(4) 0.6042(3) 0.4966(3) 0.0776(15) Uani 1 d . .
H47A H 0.4551(4) 0.5556(3) 0.5520(3) 0.116 Uiso 1 calc R .
H47B H 0.5558(4) 0.6075(3) 0.4647(3) 0.116 Uiso 1 calc R .
H47C H 0.4293(4) 0.5807(3) 0.4581(3) 0.116 Uiso 1 calc R .
C51 C -0.0305(2) 0.6424(2) 0.2984(2) 0.0262(7) Uani 1 d . .
H51 H 0.0138(2) 0.5749(2) 0.2979(2) 0.031 Uiso 1 calc R .
C52 C -0.1557(2) 0.6309(2) 0.2911(2) 0.0375(9) Uani 1 d . .
C53 C -0.1901(3) 0.5192(2) 0.2841(2) 0.0475(10) Uani 1 d . .
H53A H -0.1481(3) 0.4683(2) 0.3151(2) 0.071 Uiso 1 calc R .
H53B H -0.1677(3) 0.5089(2) 0.2207(2) 0.071 Uiso 1 calc R .
H53C H -0.2761(3) 0.5103(2) 0.3122(2) 0.071 Uiso 1 calc R .
C54 C -0.2157(2) 0.7139(2) 0.2456(2) 0.0396(9) Uani 1 d . .
H54A H -0.2940(2) 0.6900(2) 0.2490(2) 0.059 Uiso 1 calc R .
H54B H -0.1672(2) 0.7301(2) 0.1825(2) 0.059 Uiso 1 calc R .
H54C H -0.2254(2) 0.7762(2) 0.2756(2) 0.059 Uiso 1 calc R .
C55 C -0.1417(2) 0.6434(2) 0.3836(2) 0.0310(8) Uani 1 d . .
H55 H -0.1532(2) 0.5781(2) 0.4268(2) 0.037 Uiso 1 calc R .
C56 C -0.1893(2) 0.7382(2) 0.4261(2) 0.0348(8) Uani 1 d . .
C57 C -0.3104(4) 0.8015(3) 0.5642(3) 0.0662(13) Uani 1 d . .
H57A H -0.3563(4) 0.7747(3) 0.6260(3) 0.099 Uiso 1 calc R .
H57B H -0.3631(4) 0.8412(3) 0.5349(3) 0.099 Uiso 1 calc R .
H57C H -0.2475(4) 0.8466(3) 0.5648(3) 0.099 Uiso 1 calc R .
C61 C -0.0442(2) 1.0074(2) 0.2154(2) 0.0297(8) Uani 1 d . .
H61 H -0.0550(2) 0.9383(2) 0.2533(2) 0.036 Uiso 1 calc R .
C62 C -0.0806(3) 0.9974(3) 0.1312(2) 0.0473(9) Uani 1 d . .
H62A H -0.0312(3) 0.9441(3) 0.0981(2) 0.071 Uiso 1 calc R .
H62B H -0.0692(3) 1.0639(3) 0.0922(2) 0.071 Uiso 1 calc R .
H62C H -0.1644(3) 0.9779(3) 0.1501(2) 0.071 Uiso 1 calc R .
C63 C -0.1150(2) 1.0897(2) 0.2758(2) 0.0337(8) Uani 1 d . .
C64 C -0.1828(3) 1.1658(2) 0.2430(2) 0.0431(9) Uani 1 d . .
H64 H -0.1885(3) 1.1653(2) 0.1846(2) 0.052 Uiso 1 calc R .
C65 C -0.2443(3) 1.2454(2) 0.2960(2) 0.0475(10) Uani 1 d . .
H65 H -0.2930(3) 1.2946(2) 0.2735(2) 0.057 Uiso 1 calc R .
C66 C -0.2329(3) 1.2503(2) 0.3791(2) 0.0487(11) Uani 1 d . .
H66 H -0.2730(3) 1.3038(2) 0.4128(2) 0.058 Uiso 1 calc R .
C67 C -0.1626(3) 1.1775(2) 0.4154(2) 0.0435(10) Uani 1 d . .
C68 C -0.1454(3) 1.1837(3) 0.4989(2) 0.0544(11) Uani 1 d . .
H68 H -0.1829(3) 1.2382(3) 0.5324(2) 0.065 Uiso 1 calc R .
C69 C -0.0739(3) 1.1109(3) 0.5339(2) 0.0590(12) Uani 1 d . .
H69 H -0.0619(3) 1.1174(3) 0.5893(2) 0.071 Uiso 1 calc R .
C70 C -0.0206(3) 1.0288(3) 0.4855(2) 0.0463(10) Uani 1 d . .
H70 H 0.0256(3) 0.9785(3) 0.5094(2) 0.056 Uiso 1 calc R .
C71 C -0.0347(3) 1.0204(2) 0.4026(2) 0.0415(9) Uani 1 d . .
H71 H 0.0027(3) 0.9642(2) 0.3714(2) 0.050 Uiso 1 calc R .
C72 C -0.1035(2) 1.0931(2) 0.3631(2) 0.0332(8) Uani 1 d . .
C81 C 0.4980(2) 0.8541(2) 0.1325(2) 0.0324(8) Uani 1 d . .
H81 H 0.4727(2) 0.8556(2) 0.1990(2) 0.039 Uiso 1 calc R .
C82 C 0.5711(3) 0.9533(2) 0.0848(2) 0.0478(10) Uani 1 d . .
H82A H 0.5222(3) 1.0148(2) 0.1015(2) 0.072 Uiso 1 calc R .
H82B H 0.5950(3) 0.9537(2) 0.0195(2) 0.072 Uiso 1 calc R .
H82C H 0.6421(3) 0.9539(2) 0.1033(2) 0.072 Uiso 1 calc R .
C83 C 0.5664(2) 0.7509(2) 0.1111(2) 0.0369(8) Uani 1 d . .
C84 C 0.6728(3) 0.7519(3) 0.0373(2) 0.0542(11) Uani 1 d . .
H84 H 0.7002(3) 0.8153(3) 0.0006(2) 0.065 Uiso 1 calc R .
C85 C 0.7397(3) 0.6584(3) 0.0170(3) 0.0662(12) Uani 1 d . .
H85 H 0.8107(3) 0.6605(3) -0.0328(3) 0.079 Uiso 1 calc R .
C86 C 0.7006(3) 0.5643(3) 0.0705(2) 0.0666(11) Uani 1 d . .
H86 H 0.7459(3) 0.5030(3) 0.0568(2) 0.080 Uiso 1 calc R .
C87 C 0.5938(3) 0.5589(3) 0.1453(2) 0.0541(9) Uani 1 d . .
C88 C 0.5486(3) 0.4633(3) 0.2056(3) 0.0694(11) Uani 1 d . .
H88 H 0.5920(3) 0.4008(3) 0.1933(3) 0.083 Uiso 1 calc R .
C89 C 0.4501(4) 0.4595(3) 0.2765(2) 0.0719(12) Uani 1 d . .
H89 H 0.4257(4) 0.3958(3) 0.3139(2) 0.086 Uiso 1 calc R .
C90 C 0.3822(4) 0.5510(3) 0.2958(2) 0.0607(12) Uani 1 d . .
H90 H 0.3113(4) 0.5481(3) 0.3456(2) 0.073 Uiso 1 calc R .
C91 C 0.4185(3) 0.6457(2) 0.2421(2) 0.0456(10) Uani 1 d . .
H91 H 0.3712(3) 0.7057(2) 0.2568(2) 0.055 Uiso 1 calc R .
C92 C 0.5229(3) 0.6553(2) 0.1667(2) 0.0385(8) Uani 1 d . .
C101 C 0.8903(5) 0.5808(4) -0.2721(3) 0.093(2) Uani 1 d . .
H101 H 0.8797(5) 0.5112(4) -0.2882(3) 0.111 Uiso 1 calc R .
Cl1 Cl 0.9581(2) 0.6694(2) -0.37234(11) 0.1444(8) Uani 1 d . .
Cl2 Cl 0.74435(13) 0.6402(2) -0.21850(10) 0.1235(6) Uani 1 d . .
Cl3 Cl 0.97489(13) 0.57016(13) -0.19939(9) 0.1070(5) Uani 1 d . .
C102 C -0.3997(3) 1.3624(3) 0.6862(2) 0.0587(12) Uani 1 d . .
H102 H -0.3440(3) 1.3315(3) 0.7187(2) 0.070 Uiso 1 calc R .
Cl4 Cl -0.32077(12) 1.45320(11) 0.59589(9) 0.1137(5) Uani 1 d . .
Cl5 Cl -0.51914(12) 1.42337(9) 0.76318(9) 0.0904(4) Uani 1 d . .
Cl6 Cl -0.45697(13) 1.26093(12) 0.64886(10) 0.1237(5) Uani 1 d . .
C103 C 0.7056(4) 0.2614(3) 0.9305(2) 0.0641(13) Uani 1 d . .
H103 H 0.7855(4) 0.2531(3) 0.8851(2) 0.077 Uiso 1 calc R .
Cl7 Cl 0.71325(14) 0.21318(14) 1.04019(9) 0.1189(6) Uani 1 d . .
Cl8 Cl 0.59957(9) 0.18676(8) 0.90666(7) 0.0727(3) Uani 1 d . .
Cl9 Cl 0.66474(11) 0.39472(9) 0.92473(9) 0.0908(4) Uani 1 d . .
C104 C 1.1184(4) 0.3473(4) -0.4686(3) 0.089(2) Uani 1 d . .
H104 H 1.0539(4) 0.3093(4) -0.4187(3) 0.106 Uiso 1 calc R .
Cl10 Cl 1.2032(2) 0.4090(3) -0.4225(2) 0.2730(13) Uani 1 d . .
Cl11 Cl 1.0513(2) 0.43741(14) -0.5336(2) 0.1710(9) Uani 1 d . .
Cl12 Cl 1.1991(2) 0.25883(12) -0.53850(14) 0.1551(8) Uani 1 d . .
C105 C -0.0005(4) 1.0314(4) 0.7669(3) 0.090(2) Uani 1 d . .
H105 H -0.0628(4) 1.0792(4) 0.7530(3) 0.108 Uiso 1 calc R .
Cl13 Cl -0.00516(15) 0.91174(12) 0.72586(10) 0.1351(6) Uani 1 d . .
Cl14 Cl 0.14529(13) 1.08631(14) 0.70571(10) 0.1231(6) Uani 1 d . .
Cl15 Cl -0.02380(14) 1.01714(12) 0.88058(8) 0.1090(5) Uani 1 d . .
Cl Cl 0.87422(8) 0.27878(8) 0.71783(6) 0.0650(3) Uani 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 0.02235(13) 0.02216(14) 0.02737(14) -0.00106(12) -0.00763(11) 0.00032(11)
O21 0.0423(11) 0.0645(14) 0.0584(13) -0.0097(11) -0.0126(9) 0.0004(11)
O22 0.0627(15) 0.079(2) 0.0630(15) -0.0120(13) 0.0132(12) -0.0272(13)
O31 0.0450(11) 0.0638(14) 0.0716(13) -0.0043(11) -0.0240(9) 0.0020(11)
O32 0.1121(15) 0.062(2) 0.0997(14) 0.0008(12) -0.0792(10) -0.0035(13)
O41 0.0386(9) 0.0396(10) 0.0502(10) -0.0094(9) -0.0198(8) 0.0057(9)
O42 0.0752(13) 0.0390(11) 0.0508(11) -0.0017(9) -0.0303(9) 0.0079(11)
O51 0.0409(10) 0.0361(10) 0.0498(11) -0.0104(9) -0.0024(9) -0.0032(9)
O52 0.0569(13) 0.0466(12) 0.0411(11) -0.0019(10) -0.0030(10) 0.0079(11)
N1 0.0239(9) 0.0238(10) 0.0310(11) -0.0039(9) -0.0073(8) -0.0010(9)
N2 0.0304(10) 0.0202(10) 0.0318(10) -0.0050(8) -0.0104(8) 0.0020(9)
N3 0.0253(9) 0.0230(11) 0.0272(11) 0.0050(9) -0.0060(8) 0.0026(9)
N4 0.0194(9) 0.0271(11) 0.0280(10) -0.0016(9) -0.0060(8) -0.0010(8)
N5 0.0252(9) 0.0287(11) 0.0244(10) 0.0014(8) -0.0042(8) -0.0089(9)
N6 0.0243(9) 0.0217(10) 0.0380(11) -0.0029(9) -0.0098(8) -0.0007(9)
C1 0.0254(11) 0.0248(12) 0.0312(13) -0.0049(10) -0.0081(10) 0.0016(10)
C2 0.0253(12) 0.0297(13) 0.0393(14) -0.0061(11) -0.0067(10) -0.0029(11)
C3 0.0336(12) 0.0332(13) 0.0308(13) -0.0107(11) -0.0075(10) -0.0024(11)
C4 0.0256(11) 0.0327(13) 0.0283(13) -0.0065(11) -0.0069(10) 0.0046(11)
C5 0.0284(11) 0.0297(14) 0.0376(13) -0.0011(11) -0.0142(10) 0.0039(11)
C6 0.0318(12) 0.0284(13) 0.0280(12) 0.0002(11) -0.0101(10) 0.0058(11)
C7 0.0404(14) 0.0323(14) 0.0310(14) -0.0049(11) -0.0109(11) 0.0036(12)
C8 0.0461(15) 0.0340(15) 0.0370(14) 0.0075(12) -0.0138(12) 0.0032(13)
C9 0.0332(13) 0.0374(15) 0.0271(13) 0.0011(11) -0.0071(10) -0.0085(12)
C10 0.0278(12) 0.0283(13) 0.0350(14) -0.0003(11) -0.0057(11) 0.0017(11)
C11 0.0298(12) 0.0265(13) 0.0330(13) -0.0025(11) -0.0110(10) 0.0033(11)
C12 0.0433(14) 0.0193(12) 0.0464(15) -0.0089(11) -0.0154(12) 0.0026(12)
C13 0.0387(12) 0.0297(13) 0.0352(13) -0.0088(11) -0.0214(10) 0.0056(11)
C14 0.0208(11) 0.0236(12) 0.0296(12) -0.0026(10) -0.0048(9) 0.0026(10)
C15 0.0229(11) 0.0245(12) 0.0362(13) -0.0068(10) -0.0105(9) 0.0043(10)
C16 0.0276(12) 0.0270(13) 0.0244(12) -0.0047(10) -0.0067(10) 0.0077(11)
C17 0.0261(11) 0.0380(15) 0.0256(12) 0.0013(11) -0.0085(10) 0.0024(11)
C18 0.0327(12) 0.0277(13) 0.0338(13) 0.0020(11) -0.0099(10) -0.0053(11)
C19 0.0206(11) 0.0225(12) 0.0341(13) -0.0015(10) -0.0073(9) 0.0034(10)
C20 0.0274(11) 0.0184(11) 0.0340(13) -0.0041(10) -0.0125(9) 0.0020(10)
C21 0.0360(13) 0.0364(15) 0.0312(14) -0.0026(12) -0.0085(11) -0.0020(12)
C22 0.053(2) 0.044(2) 0.0315(14) -0.0106(13) -0.0034(13) -0.0028(15)
C23 0.082(2) 0.075(2) 0.053(2) -0.030(2) -0.007(2) -0.025(2)
C24 0.052(2) 0.0270(15) 0.063(2) -0.0056(14) -0.006(2) 0.0111(14)
C25 0.056(2) 0.040(2) 0.0299(15) -0.0008(13) -0.0023(13) -0.0024(15)
C26 0.040(2) 0.039(2) 0.055(2) -0.0140(14) 0.0073(15) 0.0051(14)
C27 0.070(3) 0.161(5) 0.136(4) -0.010(4) 0.011(3) -0.060(3)
C31 0.0359(12) 0.0284(14) 0.0383(14) 0.0031(11) -0.0168(10) 0.0031(11)
C32 0.0528(15) 0.0289(14) 0.0427(14) -0.0036(12) -0.0260(11) 0.0128(13)
C33 0.081(2) 0.027(2) 0.094(2) -0.0105(15) -0.0577(14) 0.0119(15)
C34 0.064(2) 0.056(2) 0.049(2) -0.011(2) -0.0185(15) 0.026(2)
C35 0.0498(15) 0.0263(14) 0.046(2) 0.0023(12) -0.0214(12) 0.0064(13)
C36 0.0491(15) 0.040(2) 0.054(2) 0.0000(14) -0.0261(12) 0.0044(14)
C37 0.188(3) 0.137(5) 0.208(3) 0.020(3) -0.171(2) -0.040(3)
C41 0.0277(11) 0.0310(14) 0.0321(13) 0.0005(11) -0.0126(9) 0.0029(11)
C42 0.0319(12) 0.0331(14) 0.0411(14) -0.0024(12) -0.0160(10) -0.0009(11)
C43 0.068(2) 0.054(2) 0.065(2) -0.0180(14) -0.0422(13) 0.002(2)
C44 0.0252(12) 0.047(2) 0.061(2) 0.0096(15) -0.0132(12) -0.0025(13)
C45 0.0404(13) 0.0397(15) 0.0326(13) -0.0061(12) -0.0203(10) 0.0045(12)
C46 0.0341(12) 0.0366(15) 0.0439(14) -0.0012(12) -0.0214(10) -0.0038(12)
C47 0.109(3) 0.034(2) 0.098(3) -0.003(2) -0.050(2) 0.019(2)
C51 0.0266(11) 0.0185(12) 0.0336(13) 0.0004(10) -0.0108(9) -0.0032(10)
C52 0.0271(12) 0.0343(14) 0.048(2) -0.0057(12) -0.0053(11) -0.0134(11)
C53 0.0379(14) 0.041(2) 0.065(2) -0.0112(14) -0.0145(13) -0.0121(13)
C54 0.0247(12) 0.051(2) 0.0427(15) -0.0040(13) -0.0117(11) 0.0051(12)
C55 0.0300(12) 0.0244(13) 0.0352(14) 0.0000(11) -0.0075(10) -0.0009(11)
C56 0.0221(11) 0.049(2) 0.0340(13) 0.0010(12) -0.0115(10) -0.0044(12)
C57 0.066(2) 0.060(2) 0.057(2) -0.011(2) 0.002(2) 0.015(2)
C61 0.0222(11) 0.0306(13) 0.0372(13) -0.0027(11) -0.0123(10) 0.0059(10)
C62 0.0508(14) 0.048(2) 0.054(2) -0.0009(14) -0.0348(11) 0.0070(14)
C63 0.0224(12) 0.0226(13) 0.048(2) 0.0050(12) -0.0031(11) -0.0072(10)
C64 0.0393(13) 0.034(2) 0.058(2) 0.0007(13) -0.0231(12) 0.0082(13)
C65 0.0347(14) 0.035(2) 0.068(2) -0.0058(14) -0.0130(13) 0.0140(13)
C66 0.046(2) 0.0262(14) 0.063(2) -0.0111(14) -0.0006(15) 0.0122(13)
C67 0.0378(15) 0.0292(15) 0.049(2) -0.0022(13) 0.0051(14) -0.0013(13)
C68 0.057(2) 0.050(2) 0.048(2) -0.0176(15) -0.002(2) 0.003(2)
C69 0.069(2) 0.062(2) 0.048(2) -0.010(2) -0.0216(15) 0.000(2)
C70 0.051(2) 0.049(2) 0.039(2) -0.0080(14) -0.0143(13) 0.0066(15)
C71 0.0418(15) 0.041(2) 0.037(2) -0.0036(13) -0.0068(12) 0.0014(14)
C72 0.0286(13) 0.0258(13) 0.0384(15) -0.0037(11) -0.0011(11) -0.0026(11)
C81 0.0288(12) 0.0304(14) 0.0418(14) -0.0086(11) -0.0158(10) 0.0048(11)
C82 0.0267(13) 0.040(2) 0.075(2) -0.0119(15) -0.0114(13) 0.0003(13)
C83 0.0352(12) 0.044(2) 0.0406(13) -0.0149(12) -0.0224(10) 0.0129(12)
C84 0.043(2) 0.073(2) 0.047(2) -0.023(2) -0.0128(13) 0.020(2)
C85 0.058(2) 0.074(2) 0.072(2) -0.033(2) -0.023(2) 0.030(2)
C86 0.064(2) 0.078(2) 0.081(2) -0.0552(15) -0.0441(14) 0.047(2)
C87 0.0609(14) 0.047(2) 0.080(2) -0.0313(13) -0.0534(11) 0.0289(14)
C88 0.104(2) 0.029(2) 0.109(2) -0.0139(15) -0.0820(14) 0.019(2)
C89 0.120(2) 0.036(2) 0.085(2) 0.001(2) -0.071(2) 0.000(2)
C90 0.092(2) 0.041(2) 0.060(2) -0.0054(15) -0.038(2) -0.010(2)
C91 0.065(2) 0.034(2) 0.045(2) -0.0056(13) -0.0268(13) -0.0045(14)
C92 0.0470(13) 0.0408(15) 0.0417(13) -0.0186(11) -0.0298(10) 0.0114(12)
C101 0.095(3) 0.112(3) 0.061(2) -0.011(2) -0.009(2) -0.020(3)
Cl1 0.1467(14) 0.180(2) 0.0740(8) 0.0096(9) 0.0001(9) -0.0115(13)
Cl2 0.0820(8) 0.1756(14) 0.0941(9) 0.0197(9) -0.0185(7) 0.0037(9)
Cl3 0.0847(7) 0.1386(11) 0.1033(8) -0.0286(8) -0.0346(6) 0.0126(8)
C102 0.050(2) 0.062(2) 0.056(2) 0.009(2) -0.013(2) -0.001(2)
Cl4 0.0698(7) 0.1245(9) 0.1052(8) 0.0624(7) -0.0031(6) 0.0029(7)
Cl5 0.0896(8) 0.0689(6) 0.0911(7) -0.0106(6) -0.0022(6) 0.0185(6)
Cl6 0.0855(8) 0.1507(10) 0.1392(9) -0.0775(7) -0.0167(7) -0.0059(8)
C103 0.066(2) 0.069(2) 0.061(2) -0.018(2) -0.021(2) 0.002(2)
Cl7 0.1227(9) 0.1623(13) 0.0794(7) 0.0151(8) -0.0516(6) -0.0246(9)
Cl8 0.0611(5) 0.0707(6) 0.0848(6) -0.0056(5) -0.0213(4) -0.0122(5)
Cl9 0.0866(7) 0.0747(6) 0.1146(8) -0.0226(6) -0.0323(6) -0.0036(6)
C104 0.073(3) 0.071(3) 0.106(3) -0.002(3) -0.011(2) 0.003(2)
Cl10 0.214(2) 0.408(3) 0.191(2) -0.065(2) -0.0145(15) -0.191(2)
Cl11 0.1350(14) 0.1079(10) 0.209(2) 0.0632(11) -0.0094(13) 0.0256(10)
Cl12 0.1088(10) 0.0905(9) 0.194(2) -0.0044(10) 0.0394(11) 0.0294(8)
C105 0.077(2) 0.104(3) 0.093(3) -0.009(2) -0.044(2) 0.040(2)
Cl13 0.1837(10) 0.1107(9) 0.1599(9) -0.0475(8) -0.1190(7) 0.0550(8)
Cl14 0.0918(8) 0.1533(13) 0.1122(9) 0.0213(9) -0.0360(7) 0.0242(9)
Cl15 0.1335(10) 0.1211(10) 0.0729(7) -0.0085(7) -0.0395(6) 0.0252(9)
Cl 0.0606(4) 0.0878(6) 0.0510(4) -0.0161(4) -0.0242(3) 0.0194(5)

_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 N3 1.935(2) . ?
Co N2 1.940(2) . ?
Co N1 1.948(2) . ?
Co N4 1.948(2) . ?
Co N5 1.981(2) . ?
Co N6 2.012(2) . ?
O21 C26 1.184(4) . ?
O22 C26 1.332(4) . ?
O22 C27 1.437(7) . ?
O31 C36 1.203(4) . ?
O32 C36 1.323(4) . ?
O32 C37 1.473(7) . ?
O41 C46 1.193(3) . ?
O42 C46 1.343(3) . ?
O42 C47 1.465(4) . ?
O51 C56 1.207(3) . ?
O52 C56 1.333(3) . ?
O52 C57 1.459(4) . ?
N1 C1 1.379(3) . ?
N1 C4 1.392(3) . ?
N2 C6 1.359(4) . ?
N2 C9 1.376(3) . ?
N3 C14 1.379(4) . ?
N3 C11 1.390(3) . ?
N4 C19 1.390(3) . ?
N4 C16 1.394(4) . ?
N5 C61 1.517(3) . ?
N6 C81 1.513(4) . ?
C1 C20 1.406(4) . ?
C1 C2 1.430(4) . ?
C2 C3 1.321(3) . ?
C3 C4 1.429(4) . ?
C4 C5 1.376(3) . ?
C5 C6 1.412(4) . ?
C5 C21 1.467(4) . ?
C6 C7 1.459(4) . ?
C7 C8 1.333(4) . ?
C8 C9 1.426(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.400(4) . ?
C10 C31 1.495(4) . ?
C11 C12 1.420(4) . ?
C12 C13 1.332(4) . ?
C13 C14 1.444(4) . ?
C14 C15 1.395(3) . ?
C15 C16 1.398(4) . ?
C15 C41 1.486(4) . ?
C16 C17 1.417(3) . ?
C17 C18 1.346(4) . ?
C18 C19 1.419(4) . ?
C19 C20 1.383(4) . ?
C20 C51 1.499(3) . ?
C21 C22 1.516(4) . ?
C21 C25 1.548(4) . ?
C22 C24 1.495(5) . ?
C22 C23 1.511(6) . ?
C22 C25 1.526(4) . ?
C25 C26 1.503(5) . ?
C31 C32 1.501(4) . ?
C31 C35 1.537(4) . ?
C32 C33 1.501(5) . ?
C32 C35 1.513(5) . ?
C32 C34 1.521(4) . ?
C35 C36 1.462(5) . ?
C41 C42 1.530(4) . ?
C41 C45 1.551(4) . ?
C42 C43 1.512(5) . ?
C42 C44 1.524(4) . ?
C42 C45 1.531(4) . ?
C45 C46 1.486(4) . ?
C51 C52 1.515(4) . ?
C51 C55 1.524(3) . ?
C52 C54 1.463(4) . ?
C52 C55 1.527(4) . ?
C52 C53 1.530(4) . ?
C55 C56 1.456(4) . ?
C61 C62 1.521(5) . ?
C61 C63 1.532(4) . ?
C63 C64 1.366(4) . ?
C63 C72 1.410(4) . ?
C64 C65 1.413(4) . ?
C65 C66 1.350(5) . ?
C66 C67 1.385(5) . ?
C67 C68 1.389(5) . ?
C67 C72 1.448(4) . ?
C68 C69 1.385(5) . ?
C69 C70 1.377(5) . ?
C70 C71 1.368(5) . ?
C71 C72 1.399(4) . ?
C81 C83 1.522(4) . ?
C81 C82 1.526(4) . ?
C83 C84 1.389(4) . ?
C83 C92 1.409(4) . ?
C84 C85 1.405(5) . ?
C85 C86 1.371(5) . ?
C86 C87 1.399(4) . ?
C87 C88 1.442(4) . ?
C87 C92 1.460(4) . ?
C88 C89 1.306(5) . ?
C89 C90 1.387(5) . ?
C90 C91 1.372(4) . ?
C91 C92 1.385(4) . ?
C101 Cl3 1.711(6) . ?
C101 Cl1 1.771(5) . ?
C101 Cl2 1.811(5) . ?
C102 Cl4 1.728(3) . ?
C102 Cl6 1.736(5) . ?
C102 Cl5 1.742(4) . ?
C103 Cl9 1.741(4) . ?
C103 Cl7 1.756(4) . ?
C103 Cl8 1.759(5) . ?
C104 Cl10 1.676(7) . ?
C104 Cl12 1.704(5) . ?
C104 Cl11 1.744(6) . ?
C105 Cl15 1.682(5) . ?
C105 Cl13 1.745(6) . ?
C105 Cl14 1.783(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
N3 Co N2 90.38(9) . . ?
N3 Co N1 179.38(9) . . ?
N2 Co N1 89.70(9) . . ?
N3 Co N4 89.64(9) . . ?
N2 Co N4 179.67(9) . . ?
N1 Co N4 90.29(9) . . ?
N3 Co N5 82.66(9) . . ?
N2 Co N5 88.15(8) . . ?
N1 Co N5 96.73(9) . . ?
N4 Co N5 91.52(8) . . ?
N3 Co N6 96.86(9) . . ?
N2 Co N6 89.07(8) . . ?
N1 Co N6 83.76(9) . . ?
N4 Co N6 91.26(8) . . ?
N5 Co N6 177.18(8) . . ?
C26 O22 C27 114.4(4) . . ?
C36 O32 C37 116.7(3) . . ?
C46 O42 C47 115.4(2) . . ?
C56 O52 C57 116.5(2) . . ?
C1 N1 C4 106.6(2) . . ?
C1 N1 Co 127.6(2) . . ?
C4 N1 Co 125.7(2) . . ?
C6 N2 C9 106.1(2) . . ?
C6 N2 Co 127.1(2) . . ?
C9 N2 Co 126.8(2) . . ?
C14 N3 C11 105.0(2) . . ?
C14 N3 Co 128.6(2) . . ?
C11 N3 Co 125.9(2) . . ?
C19 N4 C16 105.4(2) . . ?
C19 N4 Co 126.8(2) . . ?
C16 N4 Co 127.8(2) . . ?
C61 N5 Co 129.5(2) . . ?
C81 N6 Co 126.8(2) . . ?
N1 C1 C20 124.7(3) . . ?
N1 C1 C2 109.1(2) . . ?
C20 C1 C2 125.6(2) . . ?
C3 C2 C1 107.5(2) . . ?
C2 C3 C4 109.2(3) . . ?
C5 C4 N1 126.7(3) . . ?
C5 C4 C3 125.4(3) . . ?
N1 C4 C3 107.7(2) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C21 119.1(3) . . ?
C6 C5 C21 120.7(2) . . ?
N2 C6 C5 126.1(2) . . ?
N2 C6 C7 109.9(2) . . ?
C5 C6 C7 123.7(3) . . ?
C8 C7 C6 105.9(2) . . ?
C7 C8 C9 108.4(3) . . ?
N2 C9 C10 124.4(2) . . ?
N2 C9 C8 109.5(3) . . ?
C10 C9 C8 126.0(3) . . ?
C9 C10 C11 122.2(2) . . ?
C9 C10 C31 119.9(2) . . ?
C11 C10 C31 117.4(3) . . ?
N3 C11 C10 124.4(3) . . ?
N3 C11 C12 110.0(2) . . ?
C10 C11 C12 125.4(2) . . ?
C13 C12 C11 108.0(2) . . ?
C12 C13 C14 107.1(3) . . ?
N3 C14 C15 125.2(2) . . ?
N3 C14 C13 109.7(2) . . ?
C15 C14 C13 124.3(3) . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 C41 116.8(2) . . ?
C16 C15 C41 120.0(2) . . ?
N4 C16 C15 124.8(2) . . ?
N4 C16 C17 109.4(2) . . ?
C15 C16 C17 125.4(3) . . ?
C18 C17 C16 107.9(3) . . ?
C17 C18 C19 107.8(2) . . ?
C20 C19 N4 125.7(2) . . ?
C20 C19 C18 124.7(2) . . ?
N4 C19 C18 109.5(2) . . ?
C19 C20 C1 122.4(2) . . ?
C19 C20 C51 119.6(2) . . ?
C1 C20 C51 117.3(2) . . ?
C5 C21 C22 124.3(3) . . ?
C5 C21 C25 121.9(3) . . ?
C22 C21 C25 59.7(2) . . ?
C24 C22 C23 113.7(3) . . ?
C24 C22 C21 121.9(3) . . ?
C23 C22 C21 116.4(3) . . ?
C24 C22 C25 119.4(3) . . ?
C23 C22 C25 114.4(3) . . ?
C21 C22 C25 61.2(2) . . ?
C26 C25 C22 121.1(3) . . ?
C26 C25 C21 119.5(3) . . ?
C22 C25 C21 59.1(2) . . ?
O21 C26 O22 126.0(3) . . ?
O21 C26 C25 126.7(3) . . ?
O22 C26 C25 107.3(3) . . ?
C10 C31 C32 124.2(2) . . ?
C10 C31 C35 121.1(3) . . ?
C32 C31 C35 59.7(2) . . ?
C31 C32 C33 116.0(2) . . ?
C31 C32 C35 61.3(2) . . ?
C33 C32 C35 114.8(2) . . ?
C31 C32 C34 120.7(2) . . ?
C33 C32 C34 114.2(3) . . ?
C35 C32 C34 119.9(3) . . ?
C36 C35 C32 123.8(2) . . ?
C36 C35 C31 120.2(2) . . ?
C32 C35 C31 59.0(2) . . ?
O31 C36 O32 123.6(3) . . ?
O31 C36 C35 127.4(3) . . ?
O32 C36 C35 108.9(3) . . ?
C15 C41 C42 126.5(2) . . ?
C15 C41 C45 125.9(2) . . ?
C42 C41 C45 59.6(2) . . ?
C43 C42 C44 114.3(3) . . ?
C43 C42 C41 117.0(2) . . ?
C44 C42 C41 119.9(3) . . ?
C43 C42 C45 115.0(2) . . ?
C44 C42 C45 119.7(2) . . ?
C41 C42 C45 60.9(2) . . ?
C46 C45 C42 119.6(2) . . ?
C46 C45 C41 121.3(3) . . ?
C42 C45 C41 59.5(2) . . ?
O41 C46 O42 124.2(3) . . ?
O41 C46 C45 127.0(3) . . ?
O42 C46 C45 108.8(2) . . ?
C20 C51 C52 125.3(2) . . ?
C20 C51 C55 125.5(2) . . ?
C52 C51 C55 60.3(2) . . ?
C54 C52 C51 123.4(2) . . ?
C54 C52 C55 120.1(2) . . ?
C51 C52 C55 60.1(2) . . ?
C54 C52 C53 113.3(3) . . ?
C51 C52 C53 116.0(2) . . ?
C55 C52 C53 113.9(2) . . ?
C56 C55 C51 123.7(2) . . ?
C56 C55 C52 119.3(2) . . ?
C51 C55 C52 59.5(2) . . ?
O51 C56 O52 122.1(3) . . ?
O51 C56 C55 127.1(2) . . ?
O52 C56 C55 110.9(2) . . ?
N5 C61 C62 109.8(2) . . ?
N5 C61 C63 107.1(2) . . ?
C62 C61 C63 115.9(2) . . ?
C64 C63 C72 119.1(3) . . ?
C64 C63 C61 120.3(3) . . ?
C72 C63 C61 120.4(2) . . ?
C63 C64 C65 121.2(3) . . ?
C66 C65 C64 120.3(3) . . ?
C65 C66 C67 121.4(3) . . ?
C66 C67 C68 122.4(3) . . ?
C66 C67 C72 118.5(3) . . ?
C68 C67 C72 119.1(3) . . ?
C69 C68 C67 121.8(3) . . ?
C70 C69 C68 119.2(4) . . ?
C71 C70 C69 120.8(3) . . ?
C70 C71 C72 122.4(3) . . ?
C71 C72 C63 123.8(3) . . ?
C71 C72 C67 116.8(3) . . ?
C63 C72 C67 119.4(3) . . ?
N6 C81 C83 108.2(2) . . ?
N6 C81 C82 108.6(2) . . ?
C83 C81 C82 114.3(2) . . ?
C84 C83 C92 120.2(3) . . ?
C84 C83 C81 119.7(3) . . ?
C92 C83 C81 120.1(2) . . ?
C83 C84 C85 121.0(3) . . ?
C86 C85 C84 120.2(3) . . ?
C85 C86 C87 121.0(3) . . ?
C86 C87 C88 124.1(3) . . ?
C86 C87 C92 119.3(3) . . ?
C88 C87 C92 116.5(3) . . ?
C89 C88 C87 123.7(3) . . ?
C88 C89 C90 119.5(3) . . ?
C91 C90 C89 120.8(3) . . ?
C90 C91 C92 122.5(3) . . ?
C91 C92 C83 124.9(3) . . ?
C91 C92 C87 117.0(3) . . ?
C83 C92 C87 118.1(2) . . ?
Cl3 C101 Cl1 110.8(3) . . ?
Cl3 C101 Cl2 109.5(3) . . ?
Cl1 C101 Cl2 104.8(3) . . ?
Cl4 C102 Cl6 112.0(2) . . ?
Cl4 C102 Cl5 110.9(2) . . ?
Cl6 C102 Cl5 108.9(2) . . ?
Cl9 C103 Cl7 110.5(2) . . ?
Cl9 C103 Cl8 110.6(2) . . ?
Cl7 C103 Cl8 108.9(2) . . ?
Cl10 C104 Cl12 113.1(3) . . ?
Cl10 C104 Cl11 111.2(3) . . ?
Cl12 C104 Cl11 107.2(3) . . ?
Cl15 C105 Cl13 112.9(3) . . ?
Cl15 C105 Cl14 110.4(3) . . ?
Cl13 C105 Cl14 106.7(2) . . ?

_refine_diff_density_max    0.696
_refine_diff_density_min   -0.920
_refine_diff_density_rms    0.097



#======END




data_Rbutyl
_database_code_CSD                159943
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C56 H84 Cl Co N6 O12'
_chemical_formula_weight          1127.67

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'
'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'

_symmetry_cell_setting            Hexagonal
_symmetry_space_group_name_H-M    P6(2)22

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'

_cell_length_a                    11.80420(10)
_cell_length_b                    11.80420(10)
_cell_length_c                    38.52920(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      4649.36(6)
_cell_formula_units_Z             3
_cell_measurement_temperature     193(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'pointe de f'
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.06
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.6
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.208
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1806
_exptl_absorpt_coefficient_mu     0.380
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_temperature               193(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13067
_diffrn_reflns_av_R_equivalents   0.0428
_diffrn_reflns_av_sigmaI/netI     0.0391
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -47
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          1.99
_diffrn_reflns_theta_max          26.19
_reflns_number_total              2863
_reflns_number_gt                 2308
_reflns_threshold_expression      >2sigma(I)

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

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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1000P)^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_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.01(4)
_refine_ls_number_reflns          2863
_refine_ls_number_parameters      206
_refine_ls_number_restraints      162
_refine_ls_R_factor_all           0.0891
_refine_ls_R_factor_gt            0.0684
_refine_ls_wR_factor_ref          0.1857
_refine_ls_wR_factor_gt           0.1737
_refine_ls_goodness_of_fit_ref    1.304
_refine_ls_restrained_S_all       1.281
_refine_ls_shift/su_max           0.163
_refine_ls_shift/su_mean          0.037

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 0.5000 0.0000 0.0000 0.04567(12) Uani 1 4 d SU . .
Cl1 Cl 1.0000 0.5000 0.1667 0.288(5) Uani 0.50 4 d SPU . .
Cl2 Cl 0.0000 0.0000 0.1667 0.538(12) Uani 0.50 4 d SPU . .
O1 O 1.0000 0.5000 0.0763(6) 0.391(12) Uani 0.50 2 d SPU . .
O2 O 0.8744(7) 0.6551(9) 0.2001(2) 0.295(5) Uani 0.50 1 d PU . .
O3 O 0.0000 0.0756(10) 0.1667 0.233(6) Uani 0.50 2 d SPU . .
O11 O 0.54833(15) 0.33338(17) 0.08670(4) 0.0878(6) Uani 1 1 d U A .
O12 O 0.51661(16) 0.36727(15) 0.14179(4) 0.0768(5) Uani 1 1 d U A .
N1 N 0.5000 0.0000 0.05065(5) 0.0530(6) Uani 1 2 d SU . .
N2 N 0.33712(18) 0.0000 0.0000 0.0522(6) Uani 1 2 d SU . .
C1 C 0.4584(2) 0.0245(2) 0.10701(6) 0.0772(7) Uani 1 1 d U . .
H1 H 0.4258 0.0470 0.1268 0.093 Uiso 1 1 calc R . .
C2 C 0.43007(18) 0.03528(19) 0.07183(5) 0.0604(6) Uani 1 1 d U . .
C3 C 0.3362(2) 0.0658(2) 0.06075(6) 0.0644(6) Uani 1 1 d U A .
C4 C 0.28630(18) 0.03681(19) 0.02681(6) 0.0619(6) Uani 1 1 d U . .
C5 C 0.1643(2) 0.0255(2) 0.01609(6) 0.0805(8) Uani 1 1 d U . .
H5 H 0.1115 0.0495 0.0293 0.097 Uiso 1 1 calc R . .
C11 C 0.2651(2) 0.1044(2) 0.08652(7) 0.0767(8) Uani 1 1 d U . .
H11 H 0.1873 0.0279 0.0972 0.092 Uiso 1 1 calc R A .
C12 C 0.2485(2) 0.2215(2) 0.08202(7) 0.0892(8) Uani 1 1 d U A .
C13 C 0.3173(3) 0.3159(3) 0.05249(8) 0.1151(10) Uani 1 1 d U . .
H13A H 0.4007 0.3197 0.0477 0.173 Uiso 1 1 calc R A .
H13B H 0.3337 0.4031 0.0590 0.173 Uiso 1 1 calc R . .
H13C H 0.2621 0.2859 0.0317 0.173 Uiso 1 1 calc R . .
C14 C 0.1169(3) 0.2072(3) 0.09271(10) 0.1361(12) Uani 1 1 d U . .
H14A H 0.0796 0.1443 0.1118 0.204 Uiso 1 1 calc R A .
H14B H 0.0570 0.1758 0.0729 0.204 Uiso 1 1 calc R . .
H14C H 0.1302 0.2922 0.1003 0.204 Uiso 1 1 calc R . .
C15 C 0.3349(2) 0.2216(2) 0.11119(6) 0.0727(8) Uani 1 1 d U A .
H15 H 0.2947 0.2070 0.1348 0.087 Uiso 1 1 calc R . .
C16 C 0.4780(2) 0.3120(2) 0.11052(6) 0.0665(7) Uani 1 1 d U . .
C17 C 0.6535(2) 0.4609(3) 0.14480(7) 0.0887(9) Uani 1 1 d U . .
H17A H 0.6725 0.4968 0.1684 0.133 Uiso 1 1 calc R A .
H17B H 0.6770 0.5319 0.1281 0.133 Uiso 1 1 calc R . .
H17C H 0.7046 0.4180 0.1400 0.133 Uiso 1 1 calc R . .
N3 N 0.6071(7) 0.1937(3) -0.0047(2) 0.0974(16) Uani 0.50 1 d PU A -1
H3A H 0.6644 0.2070 -0.0225 0.117 Uiso 0.50 1 calc PR A -1
H3B H 0.5501 0.2186 -0.0132 0.117 Uiso 0.50 1 calc PR A -1
C21 C 0.6784(6) 0.2846(5) 0.01878(14) 0.095(2) Uani 0.50 1 d PU A -1
H21 H 0.6196 0.2714 0.0389 0.114 Uiso 0.50 1 calc PR A -1
C23 C 0.7953(6) 0.2853(6) 0.03277(19) 0.112(2) Uani 0.50 1 d PU A -1
H23A H 0.7897 0.2001 0.0282 0.135 Uiso 0.50 1 calc PR A -1
H23B H 0.8751 0.3547 0.0214 0.135 Uiso 0.50 1 calc PR A -1
C24 C 0.8011(7) 0.3091(7) 0.06986(13) 0.149(2) Uani 0.50 1 d PU A -1
H24A H 0.8787 0.3108 0.0796 0.224 Uiso 0.50 1 calc PR A -1
H24B H 0.7224 0.2392 0.0810 0.224 Uiso 0.50 1 calc PR A -1
H24C H 0.8062 0.3934 0.0741 0.224 Uiso 0.50 1 calc PR A -1
C22 C 0.7157(2) 0.4314(4) 0.0000 0.145(2) Uani 1 2 d SU . .
H22A H 0.6350 0.4277 -0.0079 0.217 Uiso 0.50 1 calc PR A .
H22B H 0.7740 0.4483 -0.0198 0.217 Uiso 0.50 1 calc PR . .
H22C H 0.7593 0.5018 0.0171 0.217 Uiso 0.50 1 calc PR . .

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 0.03810(18) 0.0361(3) 0.0621(3) 0.000 0.000 0.01806(13)
Cl1 0.118(4) 0.443(11) 0.195(5) 0.000 0.000 0.059(2)
Cl2 0.354(16) 0.84(3) 0.260(10) 0.000 0.000 0.177(8)
O1 0.346(17) 0.162(10) 0.55(3) 0.000 0.000 0.039(12)
O2 0.171(6) 0.273(7) 0.202(5) -0.126(5) 0.006(5) -0.067(6)
O3 0.311(12) 0.336(11) 0.045(3) -0.027(2) -0.054(5) 0.155(6)
O11 0.0803(9) 0.1008(11) 0.0770(9) -0.0006(9) 0.0183(8) 0.0413(8)
O12 0.0922(9) 0.0718(7) 0.0706(8) -0.0087(7) -0.0064(8) 0.0442(6)
N1 0.0543(9) 0.0554(9) 0.0568(11) 0.000 0.000 0.0331(8)
N2 0.0405(8) 0.0526(13) 0.0675(13) -0.0187(12) -0.0094(6) 0.0263(7)
C1 0.0806(10) 0.1013(13) 0.0644(12) -0.0076(10) 0.0018(10) 0.0566(8)
C2 0.0558(9) 0.0662(10) 0.0653(12) -0.0097(9) -0.0057(9) 0.0350(7)
C3 0.0571(9) 0.0649(10) 0.0806(13) -0.0156(10) 0.0006(10) 0.0375(7)
C4 0.0529(9) 0.0652(10) 0.0779(12) -0.0221(9) -0.0112(10) 0.0372(7)
C5 0.0615(9) 0.0898(12) 0.1071(16) -0.0355(11) -0.0107(11) 0.0504(8)
C11 0.0689(11) 0.0843(12) 0.0853(14) -0.0277(11) 0.0009(11) 0.0446(9)
C12 0.0829(11) 0.1049(13) 0.1090(17) -0.0381(12) -0.0122(13) 0.0689(9)
C13 0.1531(17) 0.0990(13) 0.134(2) -0.0484(15) -0.0546(18) 0.0934(11)
C14 0.0861(13) 0.1498(16) 0.206(3) -0.0934(18) -0.0299(18) 0.0840(11)
C15 0.0675(12) 0.0718(11) 0.0760(12) -0.0193(10) 0.0129(10) 0.0328(9)
C16 0.0800(12) 0.0650(10) 0.0626(11) -0.0033(9) 0.0059(11) 0.0424(9)
C17 0.0778(14) 0.0798(15) 0.1018(16) -0.0071(13) -0.0298(14) 0.0344(11)
N3 0.0599(17) 0.0315(13) 0.189(4) 0.009(3) -0.044(2) 0.0144(18)
C21 0.108(4) 0.066(3) 0.083(3) -0.019(2) 0.010(3) 0.022(3)
C23 0.061(3) 0.092(3) 0.171(5) -0.047(4) -0.010(4) 0.029(2)
C24 0.245(4) 0.224(4) 0.080(3) -0.070(3) -0.043(3) 0.193(3)
C22 0.185(5) 0.055(2) 0.151(4) 0.000 0.035(4) 0.0273(12)

_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 N2 1.923(2) 4_655 ?
Co N2 1.923(2) . ?
Co N1 1.951(2) 8 ?
Co N1 1.951(2) . ?
Co N3 1.992(3) . ?
Co N3 1.992(3) 4_655 ?
Co N3 1.992(3) 11_655 ?
Co N3 1.992(3) 8 ?
Cl2 O3 0.892(11) 4 ?
Cl2 O3 0.892(11) . ?
O3 O3 1.78(2) 4 ?
O11 C16 1.177(3) . ?
O12 C16 1.337(3) . ?
O12 C17 1.436(3) . ?
N1 C2 1.366(3) . ?
N1 C2 1.366(3) 4_655 ?
N2 C4 1.370(3) 8 ?
N2 C4 1.370(3) . ?
C1 C1 1.366(6) 4_655 ?
C1 C2 1.417(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.405(3) . ?
C3 C11 1.511(4) . ?
C4 C5 1.439(3) . ?
C5 C5 1.345(5) 8 ?
C11 C12 1.500(4) . ?
C11 C15 1.535(3) . ?
C12 C15 1.517(4) . ?
C12 C13 1.513(4) . ?
C12 C14 1.532(4) . ?
C15 C16 1.479(3) . ?
N3 C21 1.331(8) . ?
C21 C23 1.477(10) . ?
C21 C22 1.720(7) . ?
C23 C24 1.452(9) . ?
C22 C21 1.720(7) 11_655 ?

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
N2 Co N2 180.0 4_655 . ?
N2 Co N1 90.0 4_655 8 ?
N2 Co N1 90.0 . 8 ?
N2 Co N1 90.0 4_655 . ?
N2 Co N1 90.0 . . ?
N1 Co N1 180.0 8 . ?
N2 Co N3 86.5(3) 4_655 . ?
N2 Co N3 93.5(3) . . ?
N1 Co N3 84.8(3) 8 . ?
N1 Co N3 95.2(3) . . ?
N2 Co N3 93.5(3) 4_655 4_655 ?
N2 Co N3 86.5(3) . 4_655 ?
N1 Co N3 84.8(3) 8 4_655 ?
N1 Co N3 95.2(3) . 4_655 ?
N3 Co N3 169.7(5) . 4_655 ?
N2 Co N3 93.5(3) 4_655 11_655 ?
N2 Co N3 86.5(3) . 11_655 ?
N1 Co N3 95.2(3) 8 11_655 ?
N1 Co N3 84.8(3) . 11_655 ?
N3 Co N3 12.5(5) . 11_655 ?
N3 Co N3 173.0(5) 4_655 11_655 ?
N2 Co N3 86.5(3) 4_655 8 ?
N2 Co N3 93.5(3) . 8 ?
N1 Co N3 95.2(3) 8 8 ?
N1 Co N3 84.8(3) . 8 ?
N3 Co N3 173.0(5) . 8 ?
N3 Co N3 12.5(5) 4_655 8 ?
N3 Co N3 169.7(5) 11_655 8 ?
O3 Cl2 O3 180.0 4 . ?
Cl2 O3 O3 0.0 . 4 ?
C16 O12 C17 115.25(19) . . ?
C2 N1 C2 106.6(2) . 4_655 ?
C2 N1 Co 126.71(12) . . ?
C2 N1 Co 126.71(12) 4_655 . ?
C4 N2 C4 106.7(2) 8 . ?
C4 N2 Co 126.63(11) 8 . ?
C4 N2 Co 126.63(11) . . ?
C1 C1 C2 106.85(15) 4_655 . ?
N1 C2 C3 125.2(2) . . ?
N1 C2 C1 109.8(2) . . ?
C3 C2 C1 124.8(2) . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 C11 120.7(2) . . ?
C4 C3 C11 117.1(2) . . ?
N2 C4 C3 125.6(2) . . ?
N2 C4 C5 109.33(19) . . ?
C3 C4 C5 124.7(2) . . ?
C5 C5 C4 107.20(13) 8 . ?
C12 C11 C3 123.4(2) . . ?
C12 C11 C15 59.98(17) . . ?
C3 C11 C15 123.36(18) . . ?
C11 C12 C15 61.17(17) . . ?
C11 C12 C13 119.7(2) . . ?
C15 C12 C13 116.3(2) . . ?
C11 C12 C14 117.3(2) . . ?
C15 C12 C14 116.4(2) . . ?
C13 C12 C14 115.1(3) . . ?
C16 C15 C12 120.81(19) . . ?
C16 C15 C11 123.0(2) . . ?
C12 C15 C11 58.84(17) . . ?
O11 C16 O12 124.5(2) . . ?
O11 C16 C15 126.6(2) . . ?
O12 C16 C15 108.90(19) . . ?
C21 N3 Co 130.3(6) . . ?
N3 C21 C23 117.6(7) . . ?
N3 C21 C22 105.5(5) . . ?
C23 C21 C22 112.3(4) . . ?
C24 C23 C21 108.3(6) . . ?
C21 C22 C21 58.5(4) 11_655 . ?

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
C21 H21 O11  1.00 2.29 3.228(6) 155.7 .

_diffrn_measured_fraction_theta_max    0.938
_diffrn_reflns_theta_full              26.19
_diffrn_measured_fraction_theta_full   0.938
_refine_diff_density_max    0.397
_refine_diff_density_min   -0.331
_refine_diff_density_rms    0.071