#  
data_global 
#===============================================================================
_audit_creation_method      'manual editing of form.cif'

# SUBMISSION DETAILS
_publ_contact_author_name      'Dr. Jaeheung Cho'
_publ_contact_author_address
; Department of Chemistry and Nano Science
  Ewha Womans University
  Seoul 120-750
  Korea
;
_publ_contact_author_email      jaeheung@ewha.ac.kr
loop_
_publ_author_name
'Cho, Jaeheung'
'Sarangi, Ritimukta'
'Kang, Hae Yeon'
'Lee, Jung Yoon'
'Kubo, Minoru'
'Ogura, Takashi'
'Solomon, Edward I.'
'Nam, Wonwoo'

_publ_requested_journal      'J. Am. Chem. Soc.'
################################################################################
  
data_cho113p21c 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C38 H51 B Co N5 O2' 
_chemical_formula_weight          679.58 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    12.2417(15) 
_cell_length_b                    27.912(3) 
_cell_length_c                    11.1477(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.063(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3577.9(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     170(2) 
_cell_measurement_reflns_used     2043 
_cell_measurement_theta_min       2.28 
_cell_measurement_theta_max       19.01 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             Purple 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.262 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1448 
_exptl_absorpt_coefficient_mu     0.520 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       170(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             21911 
_diffrn_reflns_av_R_equivalents   0.0688 
_diffrn_reflns_av_sigmaI/netI     0.2248 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        36 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.77 
_diffrn_reflns_theta_max          28.14 
_reflns_number_total              8229 
_reflns_number_gt                 3286 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_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^)+(0.0000P)^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     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8229 
_refine_ls_number_parameters      429 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1030 
_refine_ls_R_factor_gt            0.0365 
_refine_ls_wR_factor_ref          0.0523 
_refine_ls_wR_factor_gt           0.0481 
_refine_ls_goodness_of_fit_ref    0.960 
_refine_ls_restrained_S_all       0.585 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Co1 Co 0.30490(3) 0.166353(10) 0.17182(3) 0.02574(9) Uani 1 1 d . . . 
O2 O 0.33763(13) 0.21433(5) 0.07371(12) 0.0378(4) Uani 1 1 d . . . 
N1 N 0.22799(17) 0.10350(6) 0.17597(15) 0.0295(5) Uani 1 1 d . . . 
O1 O 0.26431(13) 0.17761(5) -0.00379(12) 0.0401(4) Uani 1 1 d . . . 
N3 N 0.38705(17) 0.19060(6) 0.34844(15) 0.0300(5) Uani 1 1 d . . . 
B1 B 0.2944(2) 0.89987(9) 0.1745(2) 0.0271(7) Uani 1 1 d . . . 
C25 C 0.4335(2) 0.90590(8) 0.26362(18) 0.0248(6) Uani 1 1 d . . . 
N2 N 0.44970(16) 0.12774(6) 0.19420(16) 0.0302(5) Uani 1 1 d . . . 
N4 N 0.16175(16) 0.19650(6) 0.19201(16) 0.0308(5) Uani 1 1 d . . . 
C31 C 0.20977(19) 0.92979(7) 0.23533(19) 0.0248(6) Uani 1 1 d . . . 
C35 C 0.0393(2) 0.98145(7) 0.2117(2) 0.0323(6) Uani 1 1 d . . . 
H35 H -0.0242 0.9982 0.1576 0.039 Uiso 1 1 calc R . . 
C6 C 0.1910(2) 0.21415(7) 0.3283(2) 0.0406(6) Uani 1 1 d . . . 
H6A H 0.2016 0.2486 0.3307 0.049 Uiso 1 1 calc R . . 
H6B H 0.1270 0.2070 0.3580 0.049 Uiso 1 1 calc R . . 
C19 C 0.28186(19) 0.92347(7) 0.03378(19) 0.0242(6) Uani 1 1 d . . . 
C4 C 0.4900(2) 0.15972(8) 0.41037(19) 0.0447(7) Uani 1 1 d . . . 
H4A H 0.4667 0.1308 0.4435 0.054 Uiso 1 1 calc R . . 
H4B H 0.5462 0.1767 0.4807 0.054 Uiso 1 1 calc R . . 
C24 C 0.34750(19) 0.96366(7) 0.02287(19) 0.0292(6) Uani 1 1 d . . . 
H24 H 0.4023 0.9758 0.0968 0.035 Uiso 1 1 calc R . . 
C9 C 0.18116(19) 0.08307(7) 0.04354(17) 0.0406(7) Uani 1 1 d . . . 
H9A H 0.2413 0.0830 0.0065 0.061 Uiso 1 1 calc R . . 
H9B H 0.1171 0.1023 -0.0079 0.061 Uiso 1 1 calc R . . 
H9C H 0.1551 0.0509 0.0473 0.061 Uiso 1 1 calc R . . 
C36 C 0.1128(2) 0.95625(7) 0.16168(19) 0.0265(6) Uani 1 1 d . . . 
H36 H 0.0961 0.9571 0.0738 0.032 Uiso 1 1 calc R . . 
C30 C 0.4780(2) 0.94631(8) 0.34107(18) 0.0314(6) Uani 1 1 d . . . 
H30 H 0.4257 0.9683 0.3531 0.038 Uiso 1 1 calc R . . 
C8 C 0.1284(2) 0.11105(8) 0.2229(2) 0.0363(7) Uani 1 1 d . . . 
H8A H 0.1560 0.1126 0.3154 0.044 Uiso 1 1 calc R . . 
H8B H 0.0730 0.0849 0.1954 0.044 Uiso 1 1 calc R . . 
C13 C 0.25772(18) 0.84252(8) 0.1617(2) 0.0289(6) Uani 1 1 d . . . 
C20 C 0.20285(19) 0.90744(8) -0.08244(19) 0.0311(6) Uani 1 1 d . . . 
H20 H 0.1566 0.8811 -0.0817 0.037 Uiso 1 1 calc R . . 
C27 C 0.6387(2) 0.88201(9) 0.3135(2) 0.0398(7) Uani 1 1 d . . . 
H27 H 0.6916 0.8599 0.3033 0.048 Uiso 1 1 calc R . . 
C5 C 0.3006(2) 0.19063(8) 0.41566(19) 0.0371(7) Uani 1 1 d . . . 
H5A H 0.3309 0.2083 0.4952 0.045 Uiso 1 1 calc R . . 
H5B H 0.2843 0.1581 0.4348 0.045 Uiso 1 1 calc R . . 
C34 C 0.0614(2) 0.98127(8) 0.3422(2) 0.0409(7) Uani 1 1 d . . . 
H34 H 0.0145 0.9984 0.3772 0.049 Uiso 1 1 calc R . . 
C26 C 0.5193(2) 0.87422(8) 0.25456(18) 0.0324(6) Uani 1 1 d . . . 
H26 H 0.4954 0.8464 0.2066 0.039 Uiso 1 1 calc R . . 
C23 C 0.3346(2) 0.98611(7) -0.09296(19) 0.0331(6) Uani 1 1 d . . . 
H23 H 0.3790 1.0130 -0.0947 0.040 Uiso 1 1 calc R . . 
C1 C 0.3181(2) 0.07124(8) 0.2570(2) 0.0378(7) Uani 1 1 d . . . 
H1A H 0.2901 0.0385 0.2466 0.045 Uiso 1 1 calc R . . 
H1B H 0.3379 0.0801 0.3461 0.045 Uiso 1 1 calc R . . 
N5 N 0.02937(19) 0.14254(7) 0.47899(18) 0.0573(7) Uani 1 1 d . . . 
C18 C 0.2825(2) 0.81133(8) 0.0748(2) 0.0398(7) Uani 1 1 d . . . 
H18 H 0.3193 0.8238 0.0212 0.048 Uiso 1 1 calc R . . 
C32 C 0.2270(2) 0.93019(8) 0.3667(2) 0.0368(7) Uani 1 1 d . . . 
H32 H 0.2894 0.9130 0.4214 0.044 Uiso 1 1 calc R . . 
C3 C 0.5434(2) 0.14709(8) 0.3088(2) 0.0416(7) Uani 1 1 d . . . 
H3A H 0.5776 0.1754 0.2856 0.050 Uiso 1 1 calc R . . 
H3B H 0.6041 0.1233 0.3419 0.050 Uiso 1 1 calc R . . 
C21 C 0.1898(2) 0.92893(8) -0.19956(19) 0.0344(6) Uani 1 1 d . . . 
H21 H 0.1365 0.9166 -0.2743 0.041 Uiso 1 1 calc R . . 
C11 C 0.4300(2) 0.24122(7) 0.34213(19) 0.0433(7) Uani 1 1 d . . . 
H11A H 0.4621 0.2541 0.4269 0.065 Uiso 1 1 calc R . . 
H11B H 0.3662 0.2609 0.2924 0.065 Uiso 1 1 calc R . . 
H11C H 0.4887 0.2407 0.3031 0.065 Uiso 1 1 calc R . . 
C37 C 0.0469(2) 0.13827(8) 0.5846(2) 0.0409(7) Uani 1 1 d . . . 
C29 C 0.5966(2) 0.95487(8) 0.40034(19) 0.0364(7) Uani 1 1 d . . . 
H29 H 0.6211 0.9824 0.4491 0.044 Uiso 1 1 calc R . . 
C28 C 0.6787(2) 0.92268(9) 0.38738(19) 0.0385(7) Uani 1 1 d . . . 
H28 H 0.7579 0.9282 0.4269 0.046 Uiso 1 1 calc R . . 
C22 C 0.2559(2) 0.96849(8) -0.2049(2) 0.0345(6) Uani 1 1 d . . . 
H22 H 0.2474 0.9830 -0.2827 0.041 Uiso 1 1 calc R . . 
C7 C 0.0721(2) 0.15784(8) 0.16627(19) 0.0407(7) Uani 1 1 d . . . 
H7A H 0.0337 0.1542 0.0749 0.049 Uiso 1 1 calc R . . 
H7B H 0.0138 0.1666 0.2033 0.049 Uiso 1 1 calc R . . 
C2 C 0.4255(2) 0.07568(8) 0.2163(2) 0.0403(7) Uani 1 1 d . . . 
H2A H 0.4925 0.0622 0.2821 0.048 Uiso 1 1 calc R . . 
H2B H 0.4128 0.0576 0.1383 0.048 Uiso 1 1 calc R . . 
C33 C 0.1553(2) 0.95494(9) 0.4192(2) 0.0415(7) Uani 1 1 d . . . 
H33 H 0.1706 0.9538 0.5069 0.050 Uiso 1 1 calc R . . 
C12 C 0.1106(2) 0.23709(8) 0.1031(2) 0.0513(8) Uani 1 1 d . . . 
H12A H 0.0899 0.2262 0.0165 0.077 Uiso 1 1 calc R . . 
H12B H 0.1666 0.2625 0.1180 0.077 Uiso 1 1 calc R . . 
H12C H 0.0424 0.2487 0.1178 0.077 Uiso 1 1 calc R . . 
C14 C 0.2021(2) 0.82040(9) 0.2376(2) 0.0451(7) Uani 1 1 d . . . 
H14 H 0.1843 0.8389 0.2977 0.054 Uiso 1 1 calc R . . 
C10 C 0.4938(2) 0.12990(8) 0.0846(2) 0.0495(8) Uani 1 1 d . . . 
H10A H 0.5086 0.1626 0.0687 0.074 Uiso 1 1 calc R . . 
H10B H 0.4365 0.1167 0.0098 0.074 Uiso 1 1 calc R . . 
H10C H 0.5645 0.1118 0.1050 0.074 Uiso 1 1 calc R . . 
C17 C 0.2545(2) 0.76288(9) 0.0655(2) 0.0512(8) Uani 1 1 d . . . 
H17 H 0.2737 0.7438 0.0074 0.061 Uiso 1 1 calc R . . 
C38 C 0.0709(2) 0.13214(9) 0.72239(19) 0.0612(9) Uani 1 1 d . . . 
H38A H 0.1319 0.1090 0.7558 0.092 Uiso 1 1 calc R . . 
H38B H 0.0019 0.1212 0.7363 0.092 Uiso 1 1 calc R . . 
H38C H 0.0947 0.1622 0.7650 0.092 Uiso 1 1 calc R . . 
C16 C 0.1980(2) 0.74276(9) 0.1423(3) 0.0566(9) Uani 1 1 d . . . 
H16 H 0.1785 0.7104 0.1358 0.068 Uiso 1 1 calc R . . 
C15 C 0.1718(2) 0.77179(10) 0.2278(2) 0.0584(9) Uani 1 1 d . . . 
H15 H 0.1335 0.7591 0.2797 0.070 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Co1 0.0298(2) 0.02356(17) 0.02452(17) 0.00206(17) 0.01019(14) 0.00010(18) 
O2 0.0486(13) 0.0323(10) 0.0352(9) 0.0071(8) 0.0179(9) -0.0011(9) 
N1 0.0378(15) 0.0285(12) 0.0215(11) -0.0011(9) 0.0094(10) -0.0006(10) 
O1 0.0498(12) 0.0417(11) 0.0273(9) 0.0044(8) 0.0113(8) 0.0017(9) 
N3 0.0350(14) 0.0224(12) 0.0338(12) 0.0010(9) 0.0133(11) -0.0029(10) 
B1 0.0250(19) 0.0324(17) 0.0231(15) 0.0010(14) 0.0072(13) -0.0006(15) 
C25 0.0298(17) 0.0258(15) 0.0208(13) 0.0069(11) 0.0112(12) 0.0035(12) 
N2 0.0365(14) 0.0248(12) 0.0311(11) -0.0003(9) 0.0139(10) 0.0002(10) 
N4 0.0344(14) 0.0251(12) 0.0356(12) 0.0027(10) 0.0154(10) -0.0052(10) 
C31 0.0224(16) 0.0269(14) 0.0222(13) 0.0033(11) 0.0042(11) -0.0028(12) 
C35 0.0315(17) 0.0305(15) 0.0335(15) -0.0012(12) 0.0094(13) -0.0006(13) 
C6 0.052(2) 0.0296(15) 0.0502(16) -0.0066(15) 0.0309(14) -0.0062(15) 
C19 0.0259(16) 0.0244(14) 0.0235(13) -0.0043(11) 0.0099(12) 0.0036(12) 
C4 0.050(2) 0.0334(16) 0.0370(15) -0.0050(13) -0.0029(14) -0.0044(15) 
C24 0.0359(17) 0.0281(15) 0.0210(13) -0.0045(11) 0.0065(12) 0.0025(13) 
C9 0.047(2) 0.0397(16) 0.0301(14) -0.0096(12) 0.0074(13) -0.0033(14) 
C36 0.0335(17) 0.0273(15) 0.0216(13) -0.0032(11) 0.0133(12) -0.0073(12) 
C30 0.0300(18) 0.0350(16) 0.0263(13) 0.0052(12) 0.0059(12) 0.0044(13) 
C8 0.0427(19) 0.0310(16) 0.0412(15) -0.0080(13) 0.0223(14) -0.0154(14) 
C13 0.0247(15) 0.0335(16) 0.0260(13) 0.0048(12) 0.0055(12) 0.0011(12) 
C20 0.0259(16) 0.0376(15) 0.0278(14) 0.0025(12) 0.0067(12) -0.0062(12) 
C27 0.0347(19) 0.0469(18) 0.0401(16) 0.0071(13) 0.0156(14) 0.0086(14) 
C5 0.050(2) 0.0357(16) 0.0300(14) -0.0093(12) 0.0189(14) -0.0109(14) 
C34 0.043(2) 0.0454(18) 0.0410(16) -0.0149(14) 0.0237(15) -0.0051(15) 
C26 0.0294(18) 0.0375(16) 0.0260(14) 0.0025(12) 0.0039(13) -0.0005(14) 
C23 0.0421(19) 0.0273(15) 0.0316(14) -0.0014(12) 0.0147(13) -0.0004(13) 
C1 0.045(2) 0.0255(15) 0.0386(15) 0.0026(12) 0.0094(14) -0.0055(14) 
N5 0.0657(19) 0.0605(16) 0.0438(14) 0.0031(13) 0.0163(14) -0.0081(13) 
C18 0.0371(18) 0.0306(16) 0.0461(16) -0.0010(13) 0.0070(13) -0.0017(13) 
C32 0.0350(19) 0.0482(17) 0.0257(15) 0.0010(12) 0.0082(13) -0.0005(13) 
C3 0.0310(18) 0.0366(16) 0.0519(16) -0.0007(13) 0.0076(14) 0.0007(13) 
C21 0.0283(17) 0.0491(17) 0.0207(15) -0.0016(12) 0.0019(12) -0.0034(14) 
C11 0.052(2) 0.0277(16) 0.0510(16) -0.0070(12) 0.0196(14) -0.0120(14) 
C37 0.0346(19) 0.0370(17) 0.0482(17) 0.0016(16) 0.0104(16) -0.0041(13) 
C29 0.0377(19) 0.0358(17) 0.0287(14) 0.0049(12) 0.0022(13) -0.0016(14) 
C28 0.0280(18) 0.0457(18) 0.0329(15) 0.0079(13) -0.0011(13) -0.0062(15) 
C22 0.0394(18) 0.0424(17) 0.0225(14) 0.0072(13) 0.0116(13) 0.0050(14) 
C7 0.0364(18) 0.0459(18) 0.0434(15) -0.0098(14) 0.0183(13) -0.0070(15) 
C2 0.046(2) 0.0256(16) 0.0441(16) 0.0004(12) 0.0086(14) 0.0046(14) 
C33 0.043(2) 0.061(2) 0.0192(14) -0.0078(14) 0.0099(14) -0.0087(16) 
C12 0.047(2) 0.0472(18) 0.0648(18) 0.0165(15) 0.0251(15) 0.0148(15) 
C14 0.048(2) 0.0390(19) 0.0473(17) 0.0016(14) 0.0153(14) -0.0031(14) 
C10 0.054(2) 0.0526(18) 0.0547(17) 0.0106(14) 0.0348(16) 0.0157(15) 
C17 0.038(2) 0.043(2) 0.061(2) -0.0128(15) 0.0020(15) 0.0020(15) 
C38 0.058(2) 0.085(2) 0.0388(16) 0.0042(16) 0.0145(15) -0.0182(17) 
C16 0.041(2) 0.0332(19) 0.079(2) 0.0042(17) -0.0001(17) -0.0083(15) 
C15 0.065(2) 0.047(2) 0.064(2) 0.0096(16) 0.0226(17) -0.0110(17) 
  
_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 O2 1.8575(13) . ? 
Co1 O1 1.8737(12) . ? 
Co1 N3 1.9969(16) . ? 
Co1 N1 1.9991(17) . ? 
Co1 N2 2.0155(18) . ? 
Co1 N4 2.0249(18) . ? 
O2 O1 1.4389(17) . ? 
N1 C1 1.470(2) . ? 
N1 C8 1.497(2) . ? 
N1 C9 1.501(2) . ? 
N3 C4 1.487(2) . ? 
N3 C5 1.492(2) . ? 
N3 C11 1.517(2) . ? 
B1 C31 1.647(3) . ? 
B1 C13 1.655(3) . ? 
B1 C19 1.660(3) . ? 
B1 C25 1.660(3) . ? 
C25 C26 1.403(3) . ? 
C25 C30 1.411(3) . ? 
N2 C3 1.494(2) . ? 
N2 C10 1.496(2) . ? 
N2 C2 1.520(2) . ? 
N4 C12 1.494(2) . ? 
N4 C7 1.495(2) . ? 
N4 C6 1.519(2) . ? 
C31 C36 1.400(3) . ? 
C31 C32 1.406(2) . ? 
C35 C34 1.385(2) . ? 
C35 C36 1.400(3) . ? 
C6 C5 1.511(3) . ? 
C19 C20 1.398(2) . ? 
C19 C24 1.409(3) . ? 
C4 C3 1.531(2) . ? 
C24 C23 1.394(2) . ? 
C30 C29 1.393(3) . ? 
C8 C7 1.510(3) . ? 
C13 C14 1.399(3) . ? 
C13 C18 1.410(3) . ? 
C20 C21 1.395(2) . ? 
C27 C28 1.389(3) . ? 
C27 C26 1.399(3) . ? 
C34 C33 1.386(3) . ? 
C23 C22 1.379(3) . ? 
C1 C2 1.536(3) . ? 
N5 C37 1.128(2) . ? 
C18 C17 1.390(3) . ? 
C32 C33 1.394(3) . ? 
C21 C22 1.382(3) . ? 
C37 C38 1.472(3) . ? 
C29 C28 1.392(3) . ? 
C14 C15 1.401(3) . ? 
C17 C16 1.390(3) . ? 
C16 C15 1.370(3) . ? 
  
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 
O2 Co1 O1 45.36(5) . . ? 
O2 Co1 N3 101.47(7) . . ? 
O1 Co1 N3 146.80(7) . . ? 
O2 Co1 N1 147.64(6) . . ? 
O1 Co1 N1 102.31(7) . . ? 
N3 Co1 N1 110.88(7) . . ? 
O2 Co1 N2 95.75(7) . . ? 
O1 Co1 N2 97.23(7) . . ? 
N3 Co1 N2 86.28(7) . . ? 
N1 Co1 N2 85.93(8) . . ? 
O2 Co1 N4 97.79(7) . . ? 
O1 Co1 N4 96.72(7) . . ? 
N3 Co1 N4 84.94(8) . . ? 
N1 Co1 N4 85.96(8) . . ? 
N2 Co1 N4 165.09(7) . . ? 
O1 O2 Co1 67.91(8) . . ? 
C1 N1 C8 113.68(17) . . ? 
C1 N1 C9 108.94(16) . . ? 
C8 N1 C9 108.35(17) . . ? 
C1 N1 Co1 106.95(14) . . ? 
C8 N1 Co1 109.33(12) . . ? 
C9 N1 Co1 109.55(12) . . ? 
O2 O1 Co1 66.72(7) . . ? 
C4 N3 C5 113.67(17) . . ? 
C4 N3 C11 108.03(17) . . ? 
C5 N3 C11 109.84(16) . . ? 
C4 N3 Co1 108.74(12) . . ? 
C5 N3 Co1 106.94(13) . . ? 
C11 N3 Co1 109.58(12) . . ? 
C31 B1 C13 109.63(19) . . ? 
C31 B1 C19 108.71(18) . . ? 
C13 B1 C19 111.58(18) . . ? 
C31 B1 C25 111.31(18) . . ? 
C13 B1 C25 110.00(18) . . ? 
C19 B1 C25 105.56(18) . . ? 
C26 C25 C30 114.0(2) . . ? 
C26 C25 B1 122.2(2) . . ? 
C30 C25 B1 123.3(2) . . ? 
C3 N2 C10 107.28(18) . . ? 
C3 N2 C2 110.01(16) . . ? 
C10 N2 C2 108.39(16) . . ? 
C3 N2 Co1 107.29(13) . . ? 
C10 N2 Co1 115.19(13) . . ? 
C2 N2 Co1 108.62(14) . . ? 
C12 N4 C7 107.86(17) . . ? 
C12 N4 C6 108.59(16) . . ? 
C7 N4 C6 109.38(16) . . ? 
C12 N4 Co1 115.05(13) . . ? 
C7 N4 Co1 106.58(13) . . ? 
C6 N4 Co1 109.25(13) . . ? 
C36 C31 C32 113.6(2) . . ? 
C36 C31 B1 123.55(19) . . ? 
C32 C31 B1 122.8(2) . . ? 
C34 C35 C36 119.7(2) . . ? 
C5 C6 N4 110.89(17) . . ? 
C20 C19 C24 114.11(19) . . ? 
C20 C19 B1 124.0(2) . . ? 
C24 C19 B1 121.81(18) . . ? 
N3 C4 C3 107.40(16) . . ? 
C23 C24 C19 123.4(2) . . ? 
C35 C36 C31 124.3(2) . . ? 
C29 C30 C25 123.2(2) . . ? 
N1 C8 C7 106.60(17) . . ? 
C14 C13 C18 114.0(2) . . ? 
C14 C13 B1 123.2(2) . . ? 
C18 C13 B1 122.7(2) . . ? 
C21 C20 C19 123.4(2) . . ? 
C28 C27 C26 120.3(2) . . ? 
N3 C5 C6 107.60(18) . . ? 
C35 C34 C33 118.3(2) . . ? 
C27 C26 C25 123.7(2) . . ? 
C22 C23 C24 120.0(2) . . ? 
N1 C1 C2 107.89(18) . . ? 
C17 C18 C13 123.1(2) . . ? 
C33 C32 C31 123.4(2) . . ? 
N2 C3 C4 108.55(19) . . ? 
C22 C21 C20 120.2(2) . . ? 
N5 C37 C38 179.2(3) . . ? 
C28 C29 C30 120.8(2) . . ? 
C27 C28 C29 118.0(2) . . ? 
C23 C22 C21 118.9(2) . . ? 
N4 C7 C8 110.12(19) . . ? 
N2 C2 C1 111.05(18) . . ? 
C34 C33 C32 120.7(2) . . ? 
C13 C14 C15 123.4(2) . . ? 
C16 C17 C18 120.6(3) . . ? 
C15 C16 C17 118.3(3) . . ? 
C16 C15 C14 120.5(3) . . ? 
  
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 
N3 Co1 O2 O1 -178.15(9) . . . . ? 
N1 Co1 O2 O1 3.01(17) . . . . ? 
N2 Co1 O2 O1 94.49(10) . . . . ? 
N4 Co1 O2 O1 -91.76(10) . . . . ? 
O2 Co1 N1 C1 124.37(15) . . . . ? 
O1 Co1 N1 C1 126.56(13) . . . . ? 
N3 Co1 N1 C1 -54.41(15) . . . . ? 
N2 Co1 N1 C1 30.04(13) . . . . ? 
N4 Co1 N1 C1 -137.44(14) . . . . ? 
O2 Co1 N1 C8 -112.14(16) . . . . ? 
O1 Co1 N1 C8 -109.95(14) . . . . ? 
N3 Co1 N1 C8 69.08(15) . . . . ? 
N2 Co1 N1 C8 153.53(14) . . . . ? 
N4 Co1 N1 C8 -13.95(14) . . . . ? 
O2 Co1 N1 C9 6.4(2) . . . . ? 
O1 Co1 N1 C9 8.64(15) . . . . ? 
N3 Co1 N1 C9 -172.33(13) . . . . ? 
N2 Co1 N1 C9 -87.88(14) . . . . ? 
N4 Co1 N1 C9 104.64(14) . . . . ? 
N3 Co1 O1 O2 3.31(17) . . . . ? 
N1 Co1 O1 O2 -178.35(9) . . . . ? 
N2 Co1 O1 O2 -90.96(10) . . . . ? 
N4 Co1 O1 O2 94.33(10) . . . . ? 
O2 Co1 N3 C4 -109.37(14) . . . . ? 
O1 Co1 N3 C4 -111.77(16) . . . . ? 
N1 Co1 N3 C4 69.97(16) . . . . ? 
N2 Co1 N3 C4 -14.24(14) . . . . ? 
N4 Co1 N3 C4 153.69(15) . . . . ? 
O2 Co1 N3 C5 127.51(13) . . . . ? 
O1 Co1 N3 C5 125.11(15) . . . . ? 
N1 Co1 N3 C5 -53.16(15) . . . . ? 
N2 Co1 N3 C5 -137.37(13) . . . . ? 
N4 Co1 N3 C5 30.56(13) . . . . ? 
O2 Co1 N3 C11 8.51(15) . . . . ? 
O1 Co1 N3 C11 6.1(2) . . . . ? 
N1 Co1 N3 C11 -172.16(14) . . . . ? 
N2 Co1 N3 C11 103.63(15) . . . . ? 
N4 Co1 N3 C11 -88.44(14) . . . . ? 
C31 B1 C25 C26 161.54(18) . . . . ? 
C13 B1 C25 C26 39.8(3) . . . . ? 
C19 B1 C25 C26 -80.7(2) . . . . ? 
C31 B1 C25 C30 -27.4(3) . . . . ? 
C13 B1 C25 C30 -149.14(19) . . . . ? 
C19 B1 C25 C30 90.4(2) . . . . ? 
O2 Co1 N2 C3 87.32(14) . . . . ? 
O1 Co1 N2 C3 132.97(13) . . . . ? 
N3 Co1 N2 C3 -13.85(14) . . . . ? 
N1 Co1 N2 C3 -125.12(14) . . . . ? 
N4 Co1 N2 C3 -67.9(3) . . . . ? 
O2 Co1 N2 C10 -32.02(15) . . . . ? 
O1 Co1 N2 C10 13.62(15) . . . . ? 
N3 Co1 N2 C10 -133.20(15) . . . . ? 
N1 Co1 N2 C10 115.54(15) . . . . ? 
N4 Co1 N2 C10 172.8(2) . . . . ? 
O2 Co1 N2 C2 -153.79(13) . . . . ? 
O1 Co1 N2 C2 -108.14(13) . . . . ? 
N3 Co1 N2 C2 105.04(13) . . . . ? 
N1 Co1 N2 C2 -6.23(13) . . . . ? 
N4 Co1 N2 C2 51.0(3) . . . . ? 
O2 Co1 N4 C12 14.62(15) . . . . ? 
O1 Co1 N4 C12 -31.12(15) . . . . ? 
N3 Co1 N4 C12 115.53(15) . . . . ? 
N1 Co1 N4 C12 -133.06(15) . . . . ? 
N2 Co1 N4 C12 169.7(2) . . . . ? 
O2 Co1 N4 C7 134.11(13) . . . . ? 
O1 Co1 N4 C7 88.38(13) . . . . ? 
N3 Co1 N4 C7 -124.97(13) . . . . ? 
N1 Co1 N4 C7 -13.56(13) . . . . ? 
N2 Co1 N4 C7 -70.8(3) . . . . ? 
O2 Co1 N4 C6 -107.80(13) . . . . ? 
O1 Co1 N4 C6 -153.54(13) . . . . ? 
N3 Co1 N4 C6 -6.88(13) . . . . ? 
N1 Co1 N4 C6 104.53(13) . . . . ? 
N2 Co1 N4 C6 47.3(3) . . . . ? 
C13 B1 C31 C36 -99.1(2) . . . . ? 
C19 B1 C31 C36 23.2(3) . . . . ? 
C25 B1 C31 C36 139.0(2) . . . . ? 
C13 B1 C31 C32 79.4(3) . . . . ? 
C19 B1 C31 C32 -158.36(19) . . . . ? 
C25 B1 C31 C32 -42.5(3) . . . . ? 
C12 N4 C6 C5 -144.51(19) . . . . ? 
C7 N4 C6 C5 98.0(2) . . . . ? 
Co1 N4 C6 C5 -18.3(2) . . . . ? 
C31 B1 C19 C20 -92.3(2) . . . . ? 
C13 B1 C19 C20 28.7(3) . . . . ? 
C25 B1 C19 C20 148.2(2) . . . . ? 
C31 B1 C19 C24 84.3(3) . . . . ? 
C13 B1 C19 C24 -154.6(2) . . . . ? 
C25 B1 C19 C24 -35.2(3) . . . . ? 
C5 N3 C4 C3 157.68(17) . . . . ? 
C11 N3 C4 C3 -80.2(2) . . . . ? 
Co1 N3 C4 C3 38.69(19) . . . . ? 
C20 C19 C24 C23 0.7(3) . . . . ? 
B1 C19 C24 C23 -176.2(2) . . . . ? 
C34 C35 C36 C31 0.4(3) . . . . ? 
C32 C31 C36 C35 0.7(3) . . . . ? 
B1 C31 C36 C35 179.3(2) . . . . ? 
C26 C25 C30 C29 1.8(3) . . . . ? 
B1 C25 C30 C29 -169.87(19) . . . . ? 
C1 N1 C8 C7 157.46(17) . . . . ? 
C9 N1 C8 C7 -81.29(19) . . . . ? 
Co1 N1 C8 C7 38.05(19) . . . . ? 
C31 B1 C13 C14 -24.8(3) . . . . ? 
C19 B1 C13 C14 -145.3(2) . . . . ? 
C25 B1 C13 C14 97.9(2) . . . . ? 
C31 B1 C13 C18 156.71(19) . . . . ? 
C19 B1 C13 C18 36.2(3) . . . . ? 
C25 B1 C13 C18 -80.6(2) . . . . ? 
C24 C19 C20 C21 0.3(3) . . . . ? 
B1 C19 C20 C21 177.2(2) . . . . ? 
C4 N3 C5 C6 -167.87(16) . . . . ? 
C11 N3 C5 C6 71.0(2) . . . . ? 
Co1 N3 C5 C6 -47.85(18) . . . . ? 
N4 C6 C5 N3 43.5(2) . . . . ? 
C36 C35 C34 C33 -1.4(3) . . . . ? 
C28 C27 C26 C25 0.7(3) . . . . ? 
C30 C25 C26 C27 -1.6(3) . . . . ? 
B1 C25 C26 C27 170.18(19) . . . . ? 
C19 C24 C23 C22 -1.3(3) . . . . ? 
C8 N1 C1 C2 -167.41(17) . . . . ? 
C9 N1 C1 C2 71.7(2) . . . . ? 
Co1 N1 C1 C2 -46.64(18) . . . . ? 
C14 C13 C18 C17 -0.2(3) . . . . ? 
B1 C13 C18 C17 178.4(2) . . . . ? 
C36 C31 C32 C33 -0.7(3) . . . . ? 
B1 C31 C32 C33 -179.3(2) . . . . ? 
C10 N2 C3 C4 162.96(17) . . . . ? 
C2 N2 C3 C4 -79.3(2) . . . . ? 
Co1 N2 C3 C4 38.65(19) . . . . ? 
N3 C4 C3 N2 -51.6(2) . . . . ? 
C19 C20 C21 C22 -0.7(3) . . . . ? 
C25 C30 C29 C28 -1.2(3) . . . . ? 
C26 C27 C28 C29 0.1(3) . . . . ? 
C30 C29 C28 C27 0.1(3) . . . . ? 
C24 C23 C22 C21 0.8(3) . . . . ? 
C20 C21 C22 C23 0.2(3) . . . . ? 
C12 N4 C7 C8 163.05(17) . . . . ? 
C6 N4 C7 C8 -79.0(2) . . . . ? 
Co1 N4 C7 C8 38.98(19) . . . . ? 
N1 C8 C7 N4 -51.3(2) . . . . ? 
C3 N2 C2 C1 99.0(2) . . . . ? 
C10 N2 C2 C1 -143.97(18) . . . . ? 
Co1 N2 C2 C1 -18.1(2) . . . . ? 
N1 C1 C2 N2 43.1(2) . . . . ? 
C35 C34 C33 C32 1.4(4) . . . . ? 
C31 C32 C33 C34 -0.4(4) . . . . ? 
C18 C13 C14 C15 -0.8(3) . . . . ? 
B1 C13 C14 C15 -179.4(2) . . . . ? 
C13 C18 C17 C16 0.9(4) . . . . ? 
C18 C17 C16 C15 -0.6(4) . . . . ? 
C17 C16 C15 C14 -0.4(4) . . . . ? 
C13 C14 C15 C16 1.2(4) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.940 
_diffrn_reflns_theta_full              28.14 
_diffrn_measured_fraction_theta_full   0.940 
_refine_diff_density_max    0.511 
_refine_diff_density_min   -0.318 
_refine_diff_density_rms    0.042