# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'W. McNeil'
_publ_contact_author_email       S.MCNEIL@UBC.CA

_publ_section_title              
;
Controlled Radical Polymerisation of Methyl Acrylate
Initiated by a Well-Defined Cobalt Alkyl Complex
;
loop_
_publ_author_name
'W. McNeil'
'Catherine L. Kent'
'Brian O Patrick'
'Roger K. Sherwood'

# Attachment 'Cpd2.cif'

data_sm034
_database_code_depnum_ccdc_archive 'CCDC 752107'
#TrackingRef 'Cpd2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Co N2 O2'
_chemical_formula_weight         434.41

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   7.5525(2)
_cell_length_b                   17.4630(6)
_cell_length_c                   15.6446(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.808(2)
_cell_angle_gamma                90.00
_cell_volume                     2048.81(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    3085
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      31.94

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103.0(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  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31367
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         30.57
_reflns_number_total             6288
_reflns_number_gt                4667
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+5.4874P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6288
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1328
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.066
_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 0.49544(5) 0.89643(2) 0.07979(3) 0.01881(10) Uani 0.555(3) 1 d PDU A 1
O1 O 0.326(2) 0.9321(15) 0.1480(17) 0.0206(14) Uani 0.555(3) 1 d PDU A 1
C1 C 0.3642(17) 0.9803(5) 0.2097(9) 0.0198(17) Uani 0.555(3) 1 d PDU A 1
C2 C 0.5145(16) 1.0257(6) 0.2212(9) 0.0246(18) Uani 0.555(3) 1 d PU A 1
H2A H 0.5285 1.0601 0.2687 0.030 Uiso 0.555(3) 1 calc PR A 1
C3 C 0.652(3) 1.0233(8) 0.1640(13) 0.022(2) Uani 0.555(3) 1 d PU A 1
N1 N 0.658(5) 0.977(2) 0.097(3) 0.021(3) Uani 0.555(3) 1 d PDU A 1
C4 C 0.816(3) 0.9677(12) 0.0483(17) 0.024(2) Uani 0.555(3) 1 d PU A 1
H4A H 0.8454 1.0177 0.0238 0.029 Uiso 0.555(3) 1 calc PR A 1
H4B H 0.9198 0.9509 0.0883 0.029 Uiso 0.555(3) 1 calc PR A 1
C5 C 0.780(2) 0.9105(10) -0.0228(8) 0.024(2) Uani 0.555(3) 1 d PU A 1
H5A H 0.7421 0.9368 -0.0780 0.029 Uiso 0.555(3) 1 calc PR A 1
H5B H 0.8899 0.8809 -0.0291 0.029 Uiso 0.555(3) 1 calc PR A 1
N2 N 0.637(4) 0.8583(15) -0.0002(13) 0.019(2) Uani 0.555(3) 1 d PDU A 1
C6 C 0.603(2) 0.7996(9) -0.0441(7) 0.0192(18) Uani 0.555(3) 1 d PU A 1
C7 C 0.4562(15) 0.7494(7) -0.0355(5) 0.0184(16) Uani 0.555(3) 1 d PU A 1
H7A H 0.4518 0.7017 -0.0648 0.022 Uiso 0.555(3) 1 calc PR A 1
C8 C 0.3240(14) 0.7665(6) 0.0120(5) 0.0160(16) Uani 0.555(3) 1 d PDU A 1
O2 O 0.307(2) 0.8277(10) 0.0563(11) 0.018(2) Uani 0.555(3) 1 d PDU A 1
C9 C 0.2242(11) 0.9849(4) 0.2699(5) 0.0204(12) Uani 0.555(3) 1 d PDU A 1
C10 C 0.0956(12) 0.9274(4) 0.2629(5) 0.0229(11) Uani 0.555(3) 1 d PDU A 1
H10A H 0.1004 0.8877 0.2217 0.027 Uiso 0.555(3) 1 calc PR A 1
C11 C -0.0401(9) 0.9278(4) 0.3157(4) 0.0253(10) Uani 0.555(3) 1 d PDU A 1
H11A H -0.1278 0.8886 0.3105 0.030 Uiso 0.555(3) 1 calc PR A 1
C12 C -0.0472(10) 0.9860(4) 0.3764(4) 0.0314(12) Uani 0.555(3) 1 d PDU A 1
H12A H -0.1387 0.9863 0.4132 0.038 Uiso 0.555(3) 1 calc PR A 1
C13 C 0.0806(9) 1.0434(5) 0.3825(4) 0.0311(12) Uani 0.555(3) 1 d PDU A 1
H13A H 0.0757 1.0835 0.4232 0.037 Uiso 0.555(3) 1 calc PR A 1
C14 C 0.2150(9) 1.0427(4) 0.3297(4) 0.0269(12) Uani 0.555(3) 1 d PDU A 1
H14A H 0.3019 1.0823 0.3346 0.032 Uiso 0.555(3) 1 calc PR A 1
C15 C 0.795(2) 1.0843(10) 0.1782(10) 0.034(2) Uani 0.555(3) 1 d PU A 1
H15A H 0.7812 1.1203 0.1298 0.052 Uiso 0.555(3) 1 calc PR A 1
H15B H 0.9125 1.0602 0.1821 0.052 Uiso 0.555(3) 1 calc PR A 1
H15C H 0.7823 1.1118 0.2318 0.052 Uiso 0.555(3) 1 calc PR A 1
C16 C 0.7211(19) 0.7768(7) -0.1117(8) 0.0271(18) Uani 0.555(3) 1 d PU A 1
H16A H 0.7037 0.8128 -0.1600 0.041 Uiso 0.555(3) 1 calc PR A 1
H16B H 0.6899 0.7250 -0.1323 0.041 Uiso 0.555(3) 1 calc PR A 1
H16C H 0.8461 0.7779 -0.0864 0.041 Uiso 0.555(3) 1 calc PR A 1
C17 C 0.1623(10) 0.7170(5) 0.0164(4) 0.0183(13) Uani 0.555(3) 1 d PDU A 1
C18 C 0.1257(10) 0.6562(4) -0.0399(4) 0.0247(12) Uani 0.555(3) 1 d PDU A 1
H18A H 0.2008 0.6462 -0.0832 0.030 Uiso 0.555(3) 1 calc PR A 1
C19 C -0.0230(9) 0.6093(4) -0.0327(5) 0.0311(11) Uani 0.555(3) 1 d PDU A 1
H19A H -0.0477 0.5672 -0.0707 0.037 Uiso 0.555(3) 1 calc PR A 1
C20 C -0.1313(9) 0.6243(4) 0.0286(5) 0.0289(12) Uani 0.555(3) 1 d PDU A 1
H20A H -0.2333 0.5931 0.0320 0.035 Uiso 0.555(3) 1 calc PR A 1
C21 C -0.0969(9) 0.6829(4) 0.0851(5) 0.0280(13) Uani 0.555(3) 1 d PDU A 1
H21A H -0.1739 0.6927 0.1276 0.034 Uiso 0.555(3) 1 calc PR A 1
C22 C 0.0523(11) 0.7283(4) 0.0798(5) 0.0223(12) Uani 0.555(3) 1 d PDU A 1
H22A H 0.0794 0.7681 0.1208 0.027 Uiso 0.555(3) 1 calc PR A 1
C23 C 0.6254(8) 0.8450(4) 0.1822(4) 0.0241(13) Uani 0.555(3) 1 d PDU A 1
H23A H 0.7472 0.8318 0.1698 0.029 Uiso 0.555(3) 1 calc PR A 1
H23B H 0.6363 0.8810 0.2315 0.029 Uiso 0.555(3) 1 calc PR A 1
C24 C 0.5330(16) 0.7735(4) 0.2066(6) 0.037(2) Uani 0.555(3) 1 d PDU A 1
H24A H 0.4131 0.7864 0.2201 0.056 Uiso 0.555(3) 1 calc PR A 1
H24B H 0.6014 0.7502 0.2571 0.056 Uiso 0.555(3) 1 calc PR A 1
H24C H 0.5241 0.7373 0.1585 0.056 Uiso 0.555(3) 1 calc PR A 1
Co1' Co 0.49544(5) 0.89643(2) 0.07979(3) 0.01881(10) Uani 0.445(3) 1 d PDU A 2
O1' O 0.350(3) 0.9412(19) 0.155(2) 0.0206(14) Uani 0.445(3) 1 d PDU A 2
C1' C 0.379(2) 1.0007(7) 0.2050(12) 0.0198(17) Uani 0.445(3) 1 d PDU A 2
C2' C 0.528(2) 1.0459(8) 0.2054(11) 0.0246(18) Uani 0.445(3) 1 d PU A 2
H2'A H 0.5418 1.0860 0.2467 0.030 Uiso 0.445(3) 1 calc PR A 2
C3' C 0.658(3) 1.0385(11) 0.1516(17) 0.022(2) Uani 0.445(3) 1 d PU A 2
N1' N 0.661(7) 0.975(3) 0.106(3) 0.021(3) Uani 0.445(3) 1 d PDU A 2
C4' C 0.800(4) 0.9801(15) 0.052(2) 0.024(2) Uani 0.445(3) 1 d PU A 2
H4'A H 0.9156 0.9874 0.0879 0.029 Uiso 0.445(3) 1 calc PR A 2
H4'B H 0.7784 1.0247 0.0133 0.029 Uiso 0.445(3) 1 calc PR A 2
C5' C 0.803(3) 0.9075(13) 0.0000(11) 0.024(2) Uani 0.445(3) 1 d PU A 2
H5'A H 0.8373 0.9199 -0.0576 0.029 Uiso 0.445(3) 1 calc PR A 2
H5'B H 0.8941 0.8722 0.0288 0.029 Uiso 0.445(3) 1 calc PR A 2
N2' N 0.624(5) 0.8685(19) -0.0100(17) 0.019(2) Uani 0.445(3) 1 d PDU A 2
C6' C 0.596(3) 0.8074(12) -0.0666(9) 0.0192(18) Uani 0.445(3) 1 d PU A 2
C7' C 0.447(2) 0.7589(9) -0.0632(7) 0.0184(16) Uani 0.445(3) 1 d PU A 2
H7'A H 0.4410 0.7140 -0.0978 0.022 Uiso 0.445(3) 1 calc PR A 2
C8' C 0.3083(19) 0.7711(8) -0.0135(7) 0.0160(16) Uani 0.445(3) 1 d PDU A 2
O2' O 0.311(3) 0.8287(13) 0.0390(15) 0.018(2) Uani 0.445(3) 1 d PDU A 2
C9' C 0.2354(14) 1.0136(5) 0.2626(7) 0.0204(12) Uani 0.445(3) 1 d PDU A 2
C10' C 0.1097(15) 0.9574(5) 0.2681(7) 0.0229(11) Uani 0.445(3) 1 d PDU A 2
H10B H 0.1121 0.9124 0.2342 0.027 Uiso 0.445(3) 1 calc PR A 2
C11' C -0.0215(11) 0.9661(5) 0.3233(5) 0.0253(10) Uani 0.445(3) 1 d PDU A 2
H11B H -0.1082 0.9271 0.3266 0.030 Uiso 0.445(3) 1 calc PR A 2
C12' C -0.0252(13) 1.0300(6) 0.3719(6) 0.0314(12) Uani 0.445(3) 1 d PDU A 2
H12B H -0.1128 1.0354 0.4104 0.038 Uiso 0.445(3) 1 calc PR A 2
C13' C 0.0970(11) 1.0866(5) 0.3657(5) 0.0311(12) Uani 0.445(3) 1 d PDU A 2
H13B H 0.0915 1.1319 0.3990 0.037 Uiso 0.445(3) 1 calc PR A 2
C14' C 0.2281(12) 1.0793(5) 0.3123(6) 0.0269(12) Uani 0.445(3) 1 d PDU A 2
H14B H 0.3132 1.1190 0.3093 0.032 Uiso 0.445(3) 1 calc PR A 2
C15' C 0.802(3) 1.0977(14) 0.1571(14) 0.034(2) Uani 0.445(3) 1 d PU A 2
H15D H 0.9151 1.0748 0.1817 0.052 Uiso 0.445(3) 1 calc PR A 2
H15E H 0.7711 1.1399 0.1938 0.052 Uiso 0.445(3) 1 calc PR A 2
H15F H 0.8139 1.1172 0.0993 0.052 Uiso 0.445(3) 1 calc PR A 2
C16' C 0.716(3) 0.7930(9) -0.1338(11) 0.0271(18) Uani 0.445(3) 1 d PU A 2
H16D H 0.8294 0.7724 -0.1068 0.041 Uiso 0.445(3) 1 calc PR A 2
H16E H 0.7366 0.8411 -0.1632 0.041 Uiso 0.445(3) 1 calc PR A 2
H16F H 0.6594 0.7559 -0.1756 0.041 Uiso 0.445(3) 1 calc PR A 2
C17' C 0.1603(14) 0.7137(6) -0.0169(5) 0.0183(13) Uani 0.445(3) 1 d PDU A 2
C18' C 0.1320(13) 0.6573(6) -0.0780(5) 0.0247(12) Uani 0.445(3) 1 d PDU A 2
H18B H 0.2116 0.6530 -0.1204 0.030 Uiso 0.445(3) 1 calc PR A 2
C19' C -0.0087(12) 0.6063(5) -0.0798(6) 0.0311(11) Uani 0.445(3) 1 d PDU A 2
H19B H -0.0266 0.5686 -0.1238 0.037 Uiso 0.445(3) 1 calc PR A 2
C20' C -0.1241(12) 0.6106(5) -0.0165(6) 0.0289(12) Uani 0.445(3) 1 d PDU A 2
H20B H -0.2181 0.5745 -0.0155 0.035 Uiso 0.445(3) 1 calc PR A 2
C21' C -0.0998(13) 0.6677(6) 0.0444(6) 0.0280(13) Uani 0.445(3) 1 d PDU A 2
H21B H -0.1786 0.6717 0.0872 0.034 Uiso 0.445(3) 1 calc PR A 2
C22' C 0.0405(14) 0.7199(6) 0.0435(6) 0.0223(12) Uani 0.445(3) 1 d PDU A 2
H22B H 0.0539 0.7600 0.0847 0.027 Uiso 0.445(3) 1 calc PR A 2
C23' C 0.6151(11) 0.8154(5) 0.1509(5) 0.0249(16) Uani 0.445(3) 1 d PDU A 2
H23C H 0.6153 0.7680 0.1162 0.030 Uiso 0.445(3) 1 calc PR A 2
H23D H 0.7407 0.8304 0.1679 0.030 Uiso 0.445(3) 1 calc PR A 2
C24' C 0.5290(17) 0.7991(6) 0.2300(7) 0.034(2) Uani 0.445(3) 1 d PDU A 2
H24D H 0.5172 0.8469 0.2618 0.051 Uiso 0.445(3) 1 calc PR A 2
H24E H 0.6027 0.7629 0.2665 0.051 Uiso 0.445(3) 1 calc PR A 2
H24F H 0.4107 0.7769 0.2138 0.051 Uiso 0.445(3) 1 calc PR A 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 0.01282(16) 0.01794(18) 0.0258(2) 0.0046(2) 0.00288(14) 0.00179(18)
O1 0.012(4) 0.029(5) 0.020(4) -0.0050(17) -0.004(4) -0.004(3)
C1 0.020(2) 0.019(5) 0.019(2) -0.002(4) -0.0051(15) 0.000(3)
C2 0.022(2) 0.026(5) 0.025(5) -0.005(4) -0.004(2) -0.003(3)
C3 0.0202(18) 0.019(6) 0.026(5) 0.006(4) -0.007(3) -0.001(3)
N1 0.0146(15) 0.025(2) 0.021(7) 0.004(4) -0.003(4) 0.0020(17)
C4 0.020(4) 0.025(6) 0.027(3) 0.001(3) 0.002(2) -0.006(4)
C5 0.020(4) 0.020(2) 0.033(6) 0.000(4) 0.009(4) -0.007(2)
N2 0.014(4) 0.008(6) 0.036(4) 0.006(3) 0.006(4) 0.004(3)
C6 0.022(2) 0.018(3) 0.019(6) 0.009(4) 0.008(4) 0.005(2)
C7 0.022(2) 0.011(3) 0.024(5) 0.002(3) 0.007(4) 0.0035(18)
C8 0.015(2) 0.0155(19) 0.017(5) 0.008(3) -0.002(3) 0.0005(16)
O2 0.0166(12) 0.0200(11) 0.021(6) 0.000(3) 0.013(2) -0.0006(9)
C9 0.0195(17) 0.025(4) 0.015(2) 0.006(3) -0.0060(14) 0.005(3)
C10 0.028(2) 0.021(3) 0.0182(19) 0.003(3) -0.0023(16) 0.005(3)
C11 0.027(2) 0.030(3) 0.018(2) 0.000(3) 0.0025(17) -0.001(3)
C12 0.036(2) 0.042(3) 0.018(2) -0.004(3) 0.0071(19) 0.004(3)
C13 0.026(2) 0.044(3) 0.022(3) -0.005(3) -0.0018(19) 0.002(3)
C14 0.0212(19) 0.033(3) 0.024(3) -0.006(3) -0.0048(17) 0.003(3)
C15 0.035(2) 0.031(6) 0.035(7) 0.004(5) -0.005(4) -0.014(3)
C16 0.035(2) 0.019(5) 0.031(6) 0.006(3) 0.020(4) 0.006(3)
C17 0.0152(15) 0.0186(17) 0.021(4) -0.005(3) 0.003(3) 0.0012(13)
C18 0.0227(18) 0.027(2) 0.024(4) -0.009(3) 0.002(3) -0.0012(15)
C19 0.028(2) 0.0218(19) 0.042(4) -0.007(3) 0.002(3) -0.0043(19)
C20 0.0241(19) 0.018(2) 0.044(4) 0.003(3) 0.002(3) -0.0067(19)
C21 0.0215(19) 0.023(3) 0.042(4) -0.001(3) 0.012(3) -0.0045(19)
C22 0.0213(19) 0.019(2) 0.028(4) -0.006(3) 0.010(3) -0.0029(16)
C23 0.023(3) 0.020(3) 0.029(3) 0.007(3) 0.003(3) 0.004(2)
C24 0.068(6) 0.017(4) 0.027(5) 0.004(3) 0.006(4) 0.006(4)
Co1' 0.01282(16) 0.01794(18) 0.0258(2) 0.0046(2) 0.00288(14) 0.00179(18)
O1' 0.012(4) 0.029(5) 0.020(4) -0.0050(17) -0.004(4) -0.004(3)
C1' 0.020(2) 0.019(5) 0.019(2) -0.002(4) -0.0051(15) 0.000(3)
C2' 0.022(2) 0.026(5) 0.025(5) -0.005(4) -0.004(2) -0.003(3)
C3' 0.0202(18) 0.019(6) 0.026(5) 0.006(4) -0.007(3) -0.001(3)
N1' 0.0146(15) 0.025(2) 0.021(7) 0.004(4) -0.003(4) 0.0020(17)
C4' 0.020(4) 0.025(6) 0.027(3) 0.001(3) 0.002(2) -0.006(4)
C5' 0.020(4) 0.020(2) 0.033(6) 0.000(4) 0.009(4) -0.007(2)
N2' 0.014(4) 0.008(6) 0.036(4) 0.006(3) 0.006(4) 0.004(3)
C6' 0.022(2) 0.018(3) 0.019(6) 0.009(4) 0.008(4) 0.005(2)
C7' 0.022(2) 0.011(3) 0.024(5) 0.002(3) 0.007(4) 0.0035(18)
C8' 0.015(2) 0.0155(19) 0.017(5) 0.008(3) -0.002(3) 0.0005(16)
O2' 0.0166(12) 0.0200(11) 0.021(6) 0.000(3) 0.013(2) -0.0006(9)
C9' 0.0195(17) 0.025(4) 0.015(2) 0.006(3) -0.0060(14) 0.005(3)
C10' 0.028(2) 0.021(3) 0.0182(19) 0.003(3) -0.0023(16) 0.005(3)
C11' 0.027(2) 0.030(3) 0.018(2) 0.000(3) 0.0025(17) -0.001(3)
C12' 0.036(2) 0.042(3) 0.018(2) -0.004(3) 0.0071(19) 0.004(3)
C13' 0.026(2) 0.044(3) 0.022(3) -0.005(3) -0.0018(19) 0.002(3)
C14' 0.0212(19) 0.033(3) 0.024(3) -0.006(3) -0.0048(17) 0.003(3)
C15' 0.035(2) 0.031(6) 0.035(7) 0.004(5) -0.005(4) -0.014(3)
C16' 0.035(2) 0.019(5) 0.031(6) 0.006(3) 0.020(4) 0.006(3)
C17' 0.0152(15) 0.0186(17) 0.021(4) -0.005(3) 0.003(3) 0.0012(13)
C18' 0.0227(18) 0.027(2) 0.024(4) -0.009(3) 0.002(3) -0.0012(15)
C19' 0.028(2) 0.0218(19) 0.042(4) -0.007(3) 0.002(3) -0.0043(19)
C20' 0.0241(19) 0.018(2) 0.044(4) 0.003(3) 0.002(3) -0.0067(19)
C21' 0.0215(19) 0.023(3) 0.042(4) -0.001(3) 0.012(3) -0.0045(19)
C22' 0.0213(19) 0.019(2) 0.028(4) -0.006(3) 0.010(3) -0.0029(16)
C23' 0.021(3) 0.020(4) 0.033(4) 0.003(3) 0.000(3) 0.008(3)
C24' 0.039(5) 0.028(6) 0.034(6) 0.004(4) 0.003(4) 0.006(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
Co1 N2 1.861(9) . ?
Co1 O1 1.865(8) . ?
Co1 O2 1.867(8) . ?
Co1 N1 1.867(9) . ?
Co1 C23 1.991(6) . ?
O1 C1 1.287(9) . ?
C1 C2 1.380(12) . ?
C1 C9 1.498(8) . ?
C2 C3 1.45(2) . ?
C2 H2A 0.9500 . ?
C3 N1 1.33(4) . ?
C3 C15 1.510(18) . ?
N1 C4 1.50(4) . ?
C4 C5 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.49(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N2 C6 1.24(3) . ?
C6 C7 1.430(19) . ?
C6 C16 1.517(16) . ?
C7 C8 1.347(14) . ?
C7 H7A 0.9500 . ?
C8 O2 1.289(9) . ?
C8 C17 1.504(8) . ?
C9 C14 1.385(10) . ?
C9 C10 1.391(9) . ?
C10 C11 1.390(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.397(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(10) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.381(9) . ?
C17 C18 1.388(9) . ?
C18 C19 1.404(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.358(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.356(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(10) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.501(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1' C1' 1.300(10) . ?
C1' C2' 1.373(15) . ?
C1' C9' 1.506(10) . ?
C2' C3' 1.38(3) . ?
C2' H2'A 0.9500 . ?
C3' N1' 1.32(5) . ?
C3' C15' 1.49(2) . ?
N1' C4' 1.42(5) . ?
C4' C5' 1.51(3) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' N2' 1.51(5) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
N2' C6' 1.39(4) . ?
C6' C7' 1.42(3) . ?
C6' C16' 1.48(2) . ?
C7' C8' 1.393(18) . ?
C7' H7'A 0.9500 . ?
C8' O2' 1.297(10) . ?
C8' C17' 1.497(10) . ?
C9' C10' 1.376(12) . ?
C9' C14' 1.390(13) . ?
C10' C11' 1.397(14) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.353(12) . ?
C11' H11B 0.9500 . ?
C12' C13' 1.364(13) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.375(12) . ?
C13' H13B 0.9500 . ?
C14' H14B 0.9500 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' C18' 1.372(11) . ?
C17' C22' 1.387(11) . ?
C18' C19' 1.385(13) . ?
C18' H18B 0.9500 . ?
C19' C20' 1.396(12) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.377(12) . ?
C20' H20B 0.9500 . ?
C21' C22' 1.399(13) . ?
C21' H21B 0.9500 . ?
C22' H22B 0.9500 . ?
C23' C24' 1.492(10) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?

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 Co1 O1 171.8(12) . . ?
N2 Co1 O2 97.1(12) . . ?
O1 Co1 O2 76.6(6) . . ?
N2 Co1 N1 86.9(16) . . ?
O1 Co1 N1 98.6(14) . . ?
O2 Co1 N1 170.9(19) . . ?
N2 Co1 C23 96.5(8) . . ?
O1 Co1 C23 89.7(11) . . ?
O2 Co1 C23 99.3(7) . . ?
N1 Co1 C23 88.4(17) . . ?
C1 O1 Co1 122.8(9) . . ?
O1 C1 C2 125.4(10) . . ?
O1 C1 C9 113.3(9) . . ?
C2 C1 C9 121.2(9) . . ?
C1 C2 C3 122.8(12) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
N1 C3 C2 126.7(16) . . ?
N1 C3 C15 117.0(18) . . ?
C2 C3 C15 116.1(15) . . ?
C3 N1 C4 124.8(18) . . ?
C3 N1 Co1 119(2) . . ?
C4 N1 Co1 113(2) . . ?
C5 C4 N1 111.6(18) . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
N1 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 C4 107.6(15) . . ?
N2 C5 H5A 110.2 . . ?
C4 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C6 N2 C5 118.7(11) . . ?
C6 N2 Co1 125(2) . . ?
C5 N2 Co1 115.7(17) . . ?
N2 C6 C7 124.4(14) . . ?
N2 C6 C16 120.0(16) . . ?
C7 C6 C16 115.6(13) . . ?
C8 C7 C6 123.3(11) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
O2 C8 C7 127.5(10) . . ?
O2 C8 C17 108.5(9) . . ?
C7 C8 C17 123.9(9) . . ?
C8 O2 Co1 121.0(9) . . ?
C14 C9 C10 119.3(7) . . ?
C14 C9 C1 124.0(7) . . ?
C10 C9 C1 116.7(7) . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 120.6(7) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
C22 C17 C18 118.3(7) . . ?
C22 C17 C8 120.8(7) . . ?
C18 C17 C8 120.8(7) . . ?
C17 C18 C19 119.8(6) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C21 C20 C19 121.4(6) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C17 C22 C21 121.5(6) . . ?
C17 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C24 C23 Co1 112.3(6) . . ?
C24 C23 H23A 109.1 . . ?
Co1 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
Co1 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
O1' C1' C2' 122.7(13) . . ?
O1' C1' C9' 113.4(11) . . ?
C2' C1' C9' 123.9(11) . . ?
C1' C2' C3' 126.1(16) . . ?
C1' C2' H2'A 117.0 . . ?
C3' C2' H2'A 117.0 . . ?
N1' C3' C2' 118(2) . . ?
N1' C3' C15' 124(3) . . ?
C2' C3' C15' 118(2) . . ?
C3' N1' C4' 108.7(18) . . ?
N1' C4' C5' 109(2) . . ?
N1' C4' H4'A 109.9 . . ?
C5' C4' H4'A 109.9 . . ?
N1' C4' H4'B 109.9 . . ?
C5' C4' H4'B 109.9 . . ?
H4'A C4' H4'B 108.3 . . ?
N2' C5' C4' 111(2) . . ?
N2' C5' H5'A 109.4 . . ?
C4' C5' H5'A 109.4 . . ?
N2' C5' H5'B 109.4 . . ?
C4' C5' H5'B 109.4 . . ?
H5'A C5' H5'B 108.0 . . ?
C6' N2' C5' 118.7(16) . . ?
N2' C6' C7' 119.8(18) . . ?
N2' C6' C16' 122(2) . . ?
C7' C6' C16' 118.5(17) . . ?
C8' C7' C6' 125.7(14) . . ?
C8' C7' H7'A 117.2 . . ?
C6' C7' H7'A 117.2 . . ?
O2' C8' C7' 121.0(13) . . ?
O2' C8' C17' 119.8(11) . . ?
C7' C8' C17' 119.0(12) . . ?
C10' C9' C14' 118.7(9) . . ?
C10' C9' C1' 118.7(9) . . ?
C14' C9' C1' 122.5(9) . . ?
C9' C10' C11' 120.4(8) . . ?
C9' C10' H10B 119.8 . . ?
C11' C10' H10B 119.8 . . ?
C12' C11' C10' 120.1(8) . . ?
C12' C11' H11B 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C11' C12' C13' 119.9(8) . . ?
C11' C12' H12B 120.1 . . ?
C13' C12' H12B 120.1 . . ?
C12' C13' C14' 121.3(9) . . ?
C12' C13' H13B 119.4 . . ?
C14' C13' H13B 119.4 . . ?
C13' C14' C9' 119.6(9) . . ?
C13' C14' H14B 120.2 . . ?
C9' C14' H14B 120.2 . . ?
C3' C15' H15D 109.5 . . ?
C3' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C3' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C6' C16' H16D 109.5 . . ?
C6' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C6' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18' C17' C22' 118.0(8) . . ?
C18' C17' C8' 124.0(9) . . ?
C22' C17' C8' 117.9(9) . . ?
C17' C18' C19' 122.2(8) . . ?
C17' C18' H18B 118.9 . . ?
C19' C18' H18B 118.9 . . ?
C18' C19' C20' 119.5(8) . . ?
C18' C19' H19B 120.2 . . ?
C20' C19' H19B 120.2 . . ?
C21' C20' C19' 119.1(8) . . ?
C21' C20' H20B 120.4 . . ?
C19' C20' H20B 120.4 . . ?
C20' C21' C22' 120.3(8) . . ?
C20' C21' H21B 119.9 . . ?
C22' C21' H21B 119.9 . . ?
C17' C22' C21' 120.8(8) . . ?
C17' C22' H22B 119.6 . . ?
C21' C22' H22B 119.6 . . ?
C24' C23' H23C 109.0 . . ?
C24' C23' H23D 109.0 . . ?
H23C C23' H23D 107.8 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?

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
N2 Co1 O1 C1 -155(7) . . . . ?
O2 Co1 O1 C1 165(3) . . . . ?
N1 Co1 O1 C1 -23(3) . . . . ?
C23 Co1 O1 C1 65(3) . . . . ?
Co1 O1 C1 C2 17(4) . . . . ?
Co1 O1 C1 C9 -164.6(18) . . . . ?
O1 C1 C2 C3 -1(3) . . . . ?
C9 C1 C2 C3 -179.5(12) . . . . ?
C1 C2 C3 N1 -3(4) . . . . ?
C1 C2 C3 C15 171.7(13) . . . . ?
C2 C3 N1 C4 -170(3) . . . . ?
C15 C3 N1 C4 16(6) . . . . ?
C2 C3 N1 Co1 -10(6) . . . . ?
C15 C3 N1 Co1 176(2) . . . . ?
N2 Co1 N1 C3 -167(4) . . . . ?
O1 Co1 N1 C3 19(4) . . . . ?
O2 Co1 N1 C3 76(10) . . . . ?
C23 Co1 N1 C3 -71(4) . . . . ?
N2 Co1 N1 C4 -5(3) . . . . ?
O1 Co1 N1 C4 -179(3) . . . . ?
O2 Co1 N1 C4 -122(7) . . . . ?
C23 Co1 N1 C4 92(3) . . . . ?
C3 N1 C4 C5 179(4) . . . . ?
Co1 N1 C4 C5 18(4) . . . . ?
N1 C4 C5 N2 -24(3) . . . . ?
C4 C5 N2 C6 -170(2) . . . . ?
C4 C5 N2 Co1 21(2) . . . . ?
O1 Co1 N2 C6 -45(9) . . . . ?
O2 Co1 N2 C6 -6(2) . . . . ?
N1 Co1 N2 C6 -178(3) . . . . ?
C23 Co1 N2 C6 94.0(19) . . . . ?
O1 Co1 N2 C5 123(9) . . . . ?
O2 Co1 N2 C5 162.4(17) . . . . ?
N1 Co1 N2 C5 -9(2) . . . . ?
C23 Co1 N2 C5 -97.3(16) . . . . ?
C5 N2 C6 C7 -172.7(15) . . . . ?
Co1 N2 C6 C7 -4(3) . . . . ?
C5 N2 C6 C16 8(3) . . . . ?
Co1 N2 C6 C16 175.9(12) . . . . ?
N2 C6 C7 C8 10(2) . . . . ?
C16 C6 C7 C8 -170.1(9) . . . . ?
C6 C7 C8 O2 -0.2(18) . . . . ?
C6 C7 C8 C17 175.3(8) . . . . ?
C7 C8 O2 Co1 -13(2) . . . . ?
C17 C8 O2 Co1 170.8(12) . . . . ?
N2 Co1 O2 C8 14.3(19) . . . . ?
O1 Co1 O2 C8 -171(2) . . . . ?
N1 Co1 O2 C8 130(8) . . . . ?
C23 Co1 O2 C8 -83.4(16) . . . . ?
O1 C1 C9 C14 -166.0(19) . . . . ?
C2 C1 C9 C14 12.8(17) . . . . ?
O1 C1 C9 C10 13(2) . . . . ?
C2 C1 C9 C10 -168.3(10) . . . . ?
C14 C9 C10 C11 -0.4(9) . . . . ?
C1 C9 C10 C11 -179.4(9) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C12 C13 C14 C9 0.1(11) . . . . ?
C10 C9 C14 C13 0.5(10) . . . . ?
C1 C9 C14 C13 179.3(9) . . . . ?
O2 C8 C17 C22 -18.1(14) . . . . ?
C7 C8 C17 C22 165.6(8) . . . . ?
O2 C8 C17 C18 165.6(12) . . . . ?
C7 C8 C17 C18 -10.6(12) . . . . ?
C22 C17 C18 C19 1.6(9) . . . . ?
C8 C17 C18 C19 178.0(7) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C19 C20 C21 -1.7(11) . . . . ?
C19 C20 C21 C22 0.0(12) . . . . ?
C18 C17 C22 C21 -3.3(11) . . . . ?
C8 C17 C22 C21 -179.6(8) . . . . ?
C20 C21 C22 C17 2.5(12) . . . . ?
N2 Co1 C23 C24 -99.5(12) . . . . ?
O1 Co1 C23 C24 75.2(7) . . . . ?
O2 Co1 C23 C24 -1.2(7) . . . . ?
N1 Co1 C23 C24 173.7(14) . . . . ?
O1' C1' C2' C3' 4(4) . . . . ?
C9' C1' C2' C3' -177.1(18) . . . . ?
C1' C2' C3' N1' -13(5) . . . . ?
C1' C2' C3' C15' 174.7(18) . . . . ?
C2' C3' N1' C4' 177(3) . . . . ?
C15' C3' N1' C4' -11(7) . . . . ?
C3' N1' C4' C5' 180(4) . . . . ?
N1' C4' C5' N2' 24(4) . . . . ?
C4' C5' N2' C6' 170(2) . . . . ?
C5' N2' C6' C7' 165.5(19) . . . . ?
C5' N2' C6' C16' -17(3) . . . . ?
N2' C6' C7' C8' 8(2) . . . . ?
C16' C6' C7' C8' -169.7(13) . . . . ?
C6' C7' C8' O2' -4(2) . . . . ?
C6' C7' C8' C17' -179.7(12) . . . . ?
O1' C1' C9' C10' 10(3) . . . . ?
C2' C1' C9' C10' -168.2(14) . . . . ?
O1' C1' C9' C14' -171(2) . . . . ?
C2' C1' C9' C14' 10(2) . . . . ?
C14' C9' C10' C11' -0.6(11) . . . . ?
C1' C9' C10' C11' 177.7(12) . . . . ?
C9' C10' C11' C12' -0.2(11) . . . . ?
C10' C11' C12' C13' 1.4(13) . . . . ?
C11' C12' C13' C14' -1.7(14) . . . . ?
C12' C13' C14' C9' 0.9(13) . . . . ?
C10' C9' C14' C13' 0.3(12) . . . . ?
C1' C9' C14' C13' -178.0(12) . . . . ?
O2' C8' C17' C18' 170.7(17) . . . . ?
C7' C8' C17' C18' -13.4(16) . . . . ?
O2' C8' C17' C22' -7(2) . . . . ?
C7' C8' C17' C22' 169.2(10) . . . . ?
C22' C17' C18' C19' -1.2(11) . . . . ?
C8' C17' C18' C19' -178.7(11) . . . . ?
C17' C18' C19' C20' -1.6(11) . . . . ?
C18' C19' C20' C21' 2.7(13) . . . . ?
C19' C20' C21' C22' -1.0(14) . . . . ?
C18' C17' C22' C21' 3.0(14) . . . . ?
C8' C17' C22' C21' -179.4(10) . . . . ?
C20' C21' C22' C17' -1.9(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.57
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.526
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.090