#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217739
loop_
_publ_author_name
'Meghdadi, Soraia'
'Schenk, Kurt J.'
'Amirnasr, Mehdi'
'Fadaee, Farzaneh'
_publ_section_title
;{2,2'-[1,1'-(3-Azapentane-1,5-diyldinitrilo)diethylidyne]diphenolato}(piperidine)cobalt(III)
 tetraphenylborate
;
_journal_coeditor_code           CI2550
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m479
_journal_page_last               m480
_journal_paper_doi               10.1107/S1600536808003875
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C20 H23 N3 O2) (C5 H11 N)] (C24 H20 B)'
_chemical_formula_moiety         'C25 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C49 H54 B Co N4 O2'
_chemical_formula_weight         800.70
_chemical_name_systematic
;
{2,2'-[1,1'-(3-Azapentane-1,5-
diyldinitrilo)diethylidyne]diphenolato}(piperidine)cobalt(III)
tetraphenylborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.222(5)
_cell_angle_beta                 96.054(5)
_cell_angle_gamma                100.914(5)
_cell_formula_units_Z            4
_cell_length_a                   11.1188(7)
_cell_length_b                   16.8783(10)
_cell_length_c                   23.3398(13)
_cell_measurement_reflns_used    20476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.75
_cell_volume                     4273.1(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and CrystalMaker (Palmer, 2007)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al.,  1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43249
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       0.00168(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         22000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                11758
_reflns_number_total             22000
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2550.cif
_cod_data_source_block           I
_cod_database_code               2217739
_cod_database_fobs_code          2217739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.03516(2) 0.219640(15) 0.197172(12) 0.03749(8) Uani d . 1
O O11 -0.01627(13) 0.12993(8) 0.14649(7) 0.0438(3) Uani d . 1
O O21 0.19796(13) 0.20517(8) 0.19338(6) 0.0427(3) Uani d . 1
N N3 0.07829(17) 0.31455(10) 0.25161(8) 0.0466(4) Uani d . 1
H H3 0.1475 0.3107 0.2751 0.056 Uiso calc R 1
N N4 0.03413(16) 0.13725(10) 0.25841(8) 0.0447(4) Uani d . 1
H H4 0.0572 0.0961 0.2392 0.054 Uiso calc R 1
N N11 -0.13195(17) 0.23359(11) 0.20053(8) 0.0466(4) Uani d . 1
N N21 0.06242(17) 0.29650(10) 0.13893(8) 0.0465(4) Uani d . 1
C C11 -0.1080(2) 0.12555(12) 0.10570(10) 0.0422(5) Uani d . 1
C C12 -0.1029(3) 0.08125(14) 0.05463(11) 0.0573(6) Uani d . 1
H H12 -0.0341 0.0585 0.0506 0.069 Uiso calc R 1
C C13 -0.1966(3) 0.07100(17) 0.01094(13) 0.0723(8) Uani d . 1
H H13 -0.1910 0.0414 -0.0224 0.087 Uiso calc R 1
C C14 -0.2998(3) 0.10411(19) 0.01560(14) 0.0762(8) Uani d . 1
H H14 -0.3635 0.0968 -0.0144 0.091 Uiso calc R 1
C C15 -0.3074(2) 0.14765(16) 0.06468(13) 0.0629(7) Uani d . 1
H H15 -0.3772 0.1697 0.0676 0.075 Uiso calc R 1
C C16 -0.2129(2) 0.16020(13) 0.11089(10) 0.0475(5) Uani d . 1
C C17 -0.2249(2) 0.20767(14) 0.16245(11) 0.0504(5) Uani d . 1
C C18 -0.3493(2) 0.2266(2) 0.17064(16) 0.0852(10) Uani d . 1
H H18A -0.3593 0.2276 0.2110 0.128 Uiso calc R 1
H H18B -0.4128 0.1859 0.1506 0.128 Uiso calc R 1
H H18C -0.3552 0.2783 0.1555 0.128 Uiso calc R 1
C C19 -0.1470(2) 0.28695(16) 0.24924(12) 0.0603(7) Uani d . 1
H H19B -0.2091 0.2589 0.2718 0.072 Uiso calc R 1
H H19A -0.1743 0.3347 0.2346 0.072 Uiso calc R 1
C C110 -0.0258(2) 0.31131(15) 0.28686(11) 0.0573(6) Uani d . 1
H H11A -0.0216 0.3639 0.3054 0.069 Uiso calc R 1
H H11B -0.0200 0.2726 0.3167 0.069 Uiso calc R 1
C C21 0.22754(19) 0.18656(12) 0.14211(10) 0.0428(5) Uani d . 1
C C22 0.3042(2) 0.13029(15) 0.13846(12) 0.0563(6) Uani d . 1
H H22 0.3326 0.1069 0.1717 0.068 Uiso calc R 1
C C23 0.3379(3) 0.10928(18) 0.08594(15) 0.0726(8) Uani d . 1
H H23 0.3887 0.0716 0.0841 0.087 Uiso calc R 1
C C24 0.2979(3) 0.1430(2) 0.03640(15) 0.0811(9) Uani d . 1
H H24 0.3202 0.1274 0.0012 0.097 Uiso calc R 1
C C25 0.2250(3) 0.19957(17) 0.03875(12) 0.0670(7) Uani d . 1
H H25 0.1997 0.2231 0.0051 0.080 Uiso calc R 1
C C26 0.1879(2) 0.22264(13) 0.09135(10) 0.0490(5) Uani d . 1
C C27 0.1231(2) 0.28984(14) 0.09549(11) 0.0518(6) Uani d . 1
C C28 0.1378(4) 0.35382(19) 0.05150(14) 0.0873(10) Uani d . 1
H H28A 0.0613 0.3720 0.0431 0.131 Uiso calc R 1
H H28B 0.1604 0.3318 0.0168 0.131 Uiso calc R 1
H H28C 0.2010 0.3985 0.0665 0.131 Uiso calc R 1
C C29 0.0356(3) 0.37407(13) 0.15872(12) 0.0596(7) Uani d . 1
H H29A -0.0522 0.3705 0.1597 0.072 Uiso calc R 1
H H29B 0.0654 0.4168 0.1336 0.072 Uiso calc R 1
C C210 0.1035(2) 0.38914(13) 0.21831(12) 0.0572(6) Uani d . 1
H H21A 0.1913 0.4046 0.2158 0.069 Uiso calc R 1
H H21B 0.0769 0.4330 0.2379 0.069 Uiso calc R 1
C C41 -0.0832(2) 0.09646(16) 0.27676(13) 0.0630(7) Uani d . 1
H H41A -0.1428 0.0815 0.2430 0.076 Uiso calc R 1
H H41B -0.1142 0.1337 0.3010 0.076 Uiso calc R 1
C C42 -0.0712(3) 0.02150(18) 0.30976(14) 0.0778(9) Uani d . 1
H H42A -0.1493 -0.0005 0.3236 0.093 Uiso calc R 1
H H42B -0.0515 -0.0190 0.2840 0.093 Uiso calc R 1
C C43 0.0268(3) 0.0396(2) 0.35967(15) 0.0901(10) Uani d . 1
H H43A 0.0368 -0.0102 0.3779 0.108 Uiso calc R 1
H H43B 0.0023 0.0747 0.3879 0.108 Uiso calc R 1
C C44 0.1480(3) 0.08016(17) 0.33991(14) 0.0742(8) Uani d . 1
H H44B 0.2089 0.0951 0.3731 0.089 Uiso calc R 1
H H44A 0.1773 0.0426 0.3152 0.089 Uiso calc R 1
C C45 0.1328(2) 0.15452(15) 0.30733(12) 0.0587(6) Uani d . 1
H H45A 0.1137 0.1945 0.3336 0.070 Uiso calc R 1
H H45B 0.2100 0.1772 0.2929 0.070 Uiso calc R 1
Co Co2 0.57353(3) 0.773334(16) 0.298320(13) 0.03930(8) Uani d . 1
N N7 0.52384(17) 0.67418(11) 0.24852(9) 0.0492(5) Uani d . 1
H H7 0.4541 0.6774 0.2252 0.059 Uiso calc R 1
N N8 0.57452(17) 0.84923(11) 0.23202(8) 0.0473(4) Uani d . 1
H H8 0.5582 0.8940 0.2497 0.057 Uiso calc R 1
N N51 0.73755(17) 0.75432(11) 0.29545(9) 0.0480(4) Uani d . 1
N N61 0.54512(17) 0.70276(11) 0.36038(9) 0.0489(4) Uani d . 1
O O61 0.41327(13) 0.79323(9) 0.30228(7) 0.0448(3) Uani d . 1
O O51 0.63365(14) 0.86782(8) 0.34407(7) 0.0452(3) Uani d . 1
C C51 0.7240(2) 0.87176(12) 0.38581(10) 0.0419(5) Uani d . 1
C C52 0.7243(3) 0.92242(14) 0.43431(11) 0.0555(6) Uani d . 1
H H52 0.6595 0.9496 0.4365 0.067 Uiso calc R 1
C C53 0.8174(3) 0.93252(16) 0.47812(12) 0.0659(7) Uani d . 1
H H53 0.8160 0.9670 0.5096 0.079 Uiso calc R 1
C C54 0.9143(3) 0.89204(17) 0.47644(12) 0.0658(7) Uani d . 1
H H54 0.9769 0.8984 0.5069 0.079 Uiso calc R 1
C C55 0.9171(2) 0.84263(15) 0.42965(12) 0.0580(6) Uani d . 1
H H55 0.9826 0.8158 0.4285 0.070 Uiso calc R 1
C C56 0.8233(2) 0.83143(13) 0.38309(10) 0.0461(5) Uani d . 1
C C57 0.8324(2) 0.78085(14) 0.33280(11) 0.0509(6) Uani d . 1
C C58 0.9549(2) 0.7592(2) 0.32530(16) 0.0855(10) Uani d . 1
H H58A 0.9642 0.7556 0.2850 0.128 Uiso calc R 1
H H58B 0.9590 0.7081 0.3419 0.128 Uiso calc R 1
H H58C 1.0197 0.8000 0.3443 0.128 Uiso calc R 1
C C59 0.7488(2) 0.69713(17) 0.24871(13) 0.0643(7) Uani d . 1
H H59A 0.7749 0.6499 0.2649 0.077 Uiso calc R 1
H H59B 0.8104 0.7223 0.2248 0.077 Uiso calc R 1
C C510 0.6256(2) 0.67211(15) 0.21238(12) 0.0588(6) Uani d . 1
H H51A 0.6200 0.7085 0.1810 0.071 Uiso calc R 1
H H51B 0.6185 0.6180 0.1959 0.071 Uiso calc R 1
C C61 0.3910(2) 0.81917(15) 0.35295(11) 0.0509(6) Uani d . 1
C C62 0.3228(3) 0.88015(19) 0.35462(14) 0.0768(9) Uani d . 1
H H62 0.2935 0.9007 0.3204 0.092 Uiso calc R 1
C C63 0.2986(4) 0.9101(3) 0.40639(17) 0.1161(16) Uani d . 1
H H63 0.2528 0.9508 0.4067 0.139 Uiso calc R 1
C C64 0.3405(5) 0.8813(3) 0.45736(16) 0.1207(16) Uani d . 1
H H64 0.3258 0.9037 0.4921 0.145 Uiso calc R 1
C C65 0.4042(3) 0.8194(2) 0.45728(14) 0.0861(10) Uani d . 1
H H65 0.4304 0.7989 0.4921 0.103 Uiso calc R 1
C C66 0.4304(2) 0.78668(16) 0.40525(11) 0.0558(6) Uani d . 1
C C67 0.4856(2) 0.71562(15) 0.40341(11) 0.0536(6) Uani d . 1
C C68 0.4633(3) 0.65494(19) 0.44956(14) 0.0817(9) Uani d . 1
H H68A 0.5351 0.6316 0.4580 0.123 Uiso calc R 1
H H68B 0.3940 0.6132 0.4362 0.123 Uiso calc R 1
H H68C 0.4465 0.6815 0.4838 0.123 Uiso calc R 1
C C69 0.5671(3) 0.62214(14) 0.34420(13) 0.0634(7) Uani d . 1
H H69A 0.5358 0.5826 0.3712 0.076 Uiso calc R 1
H H69B 0.6544 0.6232 0.3433 0.076 Uiso calc R 1
C C610 0.4980(2) 0.60292(13) 0.28493(13) 0.0612(7) Uani d . 1
H H61A 0.5232 0.5571 0.2672 0.073 Uiso calc R 1
H H61B 0.4102 0.5888 0.2879 0.073 Uiso calc R 1
C C81 0.6899(2) 0.88312(17) 0.20845(13) 0.0676(7) Uani d . 1
H H81A 0.7136 0.8417 0.1850 0.081 Uiso calc R 1
H H81B 0.7546 0.8994 0.2400 0.081 Uiso calc R 1
C C82 0.6781(3) 0.9555(2) 0.17201(16) 0.0869(10) Uani d . 1
H H82A 0.6665 0.9997 0.1967 0.104 Uiso calc R 1
H H82B 0.7540 0.9727 0.1549 0.104 Uiso calc R 1
C C83 0.5728(3) 0.9370(2) 0.12519(15) 0.0898(10) Uani d . 1
H H83 0.5888 0.8977 0.0975 0.108 Uiso calc R 1
H H83B 0.5642 0.9858 0.1052 0.108 Uiso calc R 1
C C85 0.4690(2) 0.83100(16) 0.18587(11) 0.0587(6) Uani d . 1
H H85A 0.3938 0.8122 0.2033 0.070 Uiso calc R 1
H H85B 0.4813 0.7879 0.1603 0.070 Uiso calc R 1
C C84 0.4541(3) 0.90359(18) 0.15098(13) 0.0759(8) Uani d . 1
H H84A 0.4335 0.9450 0.1755 0.091 Uiso calc R 1
H H84B 0.3872 0.8882 0.1203 0.091 Uiso calc R 1
B B1 0.5386(2) 0.33267(14) 0.34545(11) 0.0444(6) Uani d . 1
C C130 0.53836(19) 0.36952(12) 0.28052(10) 0.0428(5) Uani d . 1
C C131 0.6387(2) 0.42068(13) 0.26134(11) 0.0478(5) Uani d . 1
H H131 0.7077 0.4394 0.2876 0.057 Uiso calc R 1
C C132 0.6403(2) 0.44500(14) 0.20490(12) 0.0538(6) Uani d . 1
H H132 0.7102 0.4782 0.1941 0.065 Uiso calc R 1
C C133 0.5399(2) 0.42051(14) 0.16509(12) 0.0555(6) Uani d . 1
H H133 0.5409 0.4365 0.1272 0.067 Uiso calc R 1
C C134 0.4374(2) 0.37154(14) 0.18237(11) 0.0552(6) Uani d . 1
H H134 0.3678 0.3548 0.1560 0.066 Uiso calc R 1
C C135 0.4372(2) 0.34730(14) 0.23833(11) 0.0503(5) Uani d . 1
H H135 0.3663 0.3145 0.2487 0.060 Uiso calc R 1
C C140 0.5641(2) 0.23936(13) 0.34129(11) 0.0492(5) Uani d . 1
C C141 0.4984(3) 0.18345(15) 0.29914(13) 0.0655(7) Uani d . 1
H H141 0.4437 0.2007 0.2715 0.079 Uiso calc R 1
C C142 0.5108(3) 0.10377(17) 0.29648(15) 0.0848(10) Uani d . 1
H H142 0.4629 0.0686 0.2680 0.102 Uiso calc R 1
C C143 0.5922(4) 0.07573(18) 0.33499(15) 0.0883(11) Uani d . 1
H H143 0.6015 0.0222 0.3327 0.106 Uiso calc R 1
C C144 0.6597(4) 0.1283(2) 0.37702(15) 0.0850(10) Uani d . 1
H H144 0.7160 0.1103 0.4036 0.102 Uiso calc R 1
C C145 0.6453(3) 0.20826(17) 0.38056(13) 0.0679(7) Uani d . 1
H H145 0.6913 0.2423 0.4101 0.081 Uiso calc R 1
C C150 0.4045(2) 0.32980(13) 0.36988(10) 0.0462(5) Uani d . 1
C C151 0.3600(2) 0.27291(15) 0.40849(11) 0.0571(6) Uani d . 1
H H151 0.4033 0.2319 0.4172 0.069 Uiso calc R 1
C C152 0.2538(3) 0.27442(19) 0.43471(13) 0.0738(8) Uani d . 1
H H152 0.2284 0.2355 0.4608 0.089 Uiso calc R 1
C C153 0.1868(3) 0.3332(2) 0.42213(14) 0.0760(9) Uani d . 1
H H153 0.1150 0.3340 0.4391 0.091 Uiso calc R 1
C C154 0.2264(3) 0.39068(18) 0.38422(13) 0.0689(8) Uani d . 1
H H154 0.1820 0.4313 0.3758 0.083 Uiso calc R 1
C C155 0.3325(2) 0.38861(15) 0.35834(12) 0.0561(6) Uani d . 1
H H155 0.3568 0.4278 0.3323 0.067 Uiso calc R 1
C C160 0.6443(2) 0.39159(13) 0.38997(10) 0.0471(5) Uani d . 1
C C161 0.6175(2) 0.44683(13) 0.42957(11) 0.0514(6) Uani d . 1
H H161 0.5353 0.4488 0.4324 0.062 Uiso calc R 1
C C162 0.7073(3) 0.49888(16) 0.46492(13) 0.0687(7) Uani d . 1
H H162 0.6849 0.5350 0.4906 0.082 Uiso calc R 1
C C163 0.8295(3) 0.49729(19) 0.46222(15) 0.0799(9) Uani d . 1
H H163 0.8902 0.5324 0.4858 0.096 Uiso calc R 1
C C164 0.8613(3) 0.4435(2) 0.42447(14) 0.0736(8) Uani d . 1
H H164 0.9438 0.4415 0.4224 0.088 Uiso calc R 1
C C165 0.7701(2) 0.39227(17) 0.38956(12) 0.0628(7) Uani d . 1
H H165 0.7936 0.3562 0.3643 0.075 Uiso calc R 1
B B2 0.0681(2) 0.66578(15) 0.15211(12) 0.0454(6) Uani d . 1
C C230 0.07126(19) 0.63006(12) 0.21744(10) 0.0448(5) Uani d . 1
C C231 0.1725(2) 0.65428(14) 0.25919(11) 0.0515(6) Uani d . 1
H H231 0.2412 0.6892 0.2488 0.062 Uiso calc R 1
C C232 0.1752(2) 0.62875(15) 0.31501(12) 0.0577(6) Uani d . 1
H H232 0.2445 0.6470 0.3412 0.069 Uiso calc R 1
C C233 0.0756(2) 0.57623(15) 0.33230(12) 0.0598(6) Uani d . 1
H H233 0.0765 0.5593 0.3700 0.072 Uiso calc R 1
C C234 -0.0244(2) 0.54981(15) 0.29234(12) 0.0584(6) Uani d . 1
H H234 -0.0920 0.5139 0.3029 0.070 Uiso calc R 1
C C235 -0.0263(2) 0.57595(13) 0.23633(11) 0.0503(5) Uani d . 1
H H235 -0.0954 0.5566 0.2103 0.060 Uiso calc R 1
C C240 0.0555(2) 0.76153(13) 0.15400(10) 0.0472(5) Uani d . 1
C C241 0.1118(3) 0.81657(15) 0.19836(12) 0.0614(7) Uani d . 1
H H241 0.1542 0.7979 0.2302 0.074 Uiso calc R 1
C C242 0.1076(3) 0.89791(17) 0.19723(15) 0.0807(9) Uani d . 1
H H242 0.1481 0.9324 0.2278 0.097 Uiso calc R 1
C C243 0.0452(3) 0.92849(16) 0.15219(15) 0.0774(9) Uani d . 1
H H243 0.0409 0.9830 0.1521 0.093 Uiso calc R 1
C C244 -0.0105(3) 0.87740(17) 0.10761(15) 0.0812(9) Uani d . 1
H H244 -0.0531 0.8969 0.0762 0.097 Uiso calc R 1
C C245 -0.0045(3) 0.79625(15) 0.10847(13) 0.0687(7) Uani d . 1
H H245 -0.0426 0.7630 0.0769 0.082 Uiso calc R 1
C C250 -0.0485(2) 0.61028(13) 0.11133(10) 0.0442(5) Uani d . 1
C C251 -0.1693(2) 0.62181(16) 0.11131(11) 0.0570(6) Uani d . 1
H H251 -0.1831 0.6661 0.1323 0.068 Uiso calc R 1
C C253 -0.2536(3) 0.50567(17) 0.05002(12) 0.0663(7) Uani d . 1
H H253 -0.3208 0.4711 0.0301 0.080 Uiso calc R 1
C C254 -0.1370(3) 0.49199(15) 0.04799(12) 0.0632(7) Uani d . 1
H H254 -0.1246 0.4477 0.0266 0.076 Uiso calc R 1
C C252 -0.2700(2) 0.57074(18) 0.08164(12) 0.0649(7) Uani d . 1
H H252 -0.3489 0.5809 0.0833 0.078 Uiso calc R 1
C C255 -0.0374(2) 0.54352(13) 0.07755(11) 0.0507(6) Uani d . 1
H H255 0.0410 0.5331 0.0748 0.061 Uiso calc R 1
C C260 0.1965(2) 0.65885(13) 0.12433(11) 0.0465(5) Uani d . 1
C C261 0.2385(2) 0.70755(15) 0.08037(12) 0.0573(6) Uani d . 1
H H261 0.1957 0.7476 0.0683 0.069 Uiso calc R 1
C C262 0.3409(3) 0.69894(18) 0.05384(13) 0.0701(8) Uani d . 1
H H262 0.3650 0.7328 0.0245 0.084 Uiso calc R 1
C C263 0.4067(3) 0.64166(19) 0.07011(14) 0.0705(8) Uani d . 1
H H263 0.4761 0.6364 0.0524 0.085 Uiso calc R 1
C C264 0.3694(2) 0.59149(17) 0.11305(13) 0.0647(7) Uani d . 1
H H264 0.4130 0.5515 0.1243 0.078 Uiso calc R 1
C C265 0.2663(2) 0.60053(14) 0.13974(12) 0.0548(6) Uani d . 1
H H265 0.2430 0.5663 0.1690 0.066 Uiso calc R 1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0770
0 0 1 0.0530
0 1 0 0.0630
0 -1 0 0.0500
-1 0 -1 0.1500
7 0 -1 0.1540
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 Co1 O21 87.66(6) y
O11 Co1 N21 95.77(7) y
O21 Co1 N21 87.14(7) y
O11 Co1 N11 91.80(7) y
O21 Co1 N11 179.46(8) y
N21 Co1 N11 92.89(8) y
O11 Co1 N3 176.26(7) y
O21 Co1 N3 96.03(7) y
N21 Co1 N3 85.04(8) y
N11 Co1 N3 84.51(8) y
O11 Co1 N4 84.45(7) y
O21 Co1 N4 83.94(7) y
N21 Co1 N4 171.06(8) y
N11 Co1 N4 96.03(8) y
N3 Co1 N4 95.32(8) y
C11 O11 Co1 122.28(13) ?
C21 O21 Co1 116.91(14) ?
C110 N3 C210 113.92(18) ?
C110 N3 Co1 106.78(13) ?
C210 N3 Co1 108.99(15) ?
C110 N3 H3 109.0 ?
C210 N3 H3 109.0 ?
Co1 N3 H3 109.0 ?
C41 N4 C45 111.79(19) ?
C41 N4 Co1 119.86(15) ?
C45 N4 Co1 117.22(13) ?
C41 N4 H4 101.2 ?
C45 N4 H4 101.2 ?
Co1 N4 H4 101.2 ?
C17 N11 C19 119.27(19) ?
C17 N11 Co1 126.48(16) ?
C19 N11 Co1 113.91(15) ?
C27 N21 C29 122.67(19) ?
C27 N21 Co1 125.59(15) ?
C29 N21 Co1 109.70(15) ?
O11 C11 C12 117.4(2) ?
O11 C11 C16 124.0(2) ?
C12 C11 C16 118.6(2) ?
C13 C12 C11 121.2(3) ?
C13 C12 H12 119.4 ?
C11 C12 H12 119.4 ?
C12 C13 C14 120.8(3) ?
C12 C13 H13 119.6 ?
C14 C13 H13 119.6 ?
C15 C14 C13 119.3(3) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C14 C15 C16 122.1(3) ?
C14 C15 H15 119.0 ?
C16 C15 H15 119.0 ?
C15 C16 C11 118.0(2) ?
C15 C16 C17 120.1(2) ?
C11 C16 C17 121.9(2) ?
N11 C17 C16 121.7(2) ?
N11 C17 C18 119.8(2) ?
C16 C17 C18 118.6(2) ?
C17 C18 H18A 109.5 ?
C17 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C17 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
N11 C19 C110 109.70(18) ?
N11 C19 H19B 109.7 ?
C110 C19 H19B 109.7 ?
N11 C19 H19A 109.7 ?
C110 C19 H19A 109.7 ?
H19B C19 H19A 108.2 ?
N3 C110 C19 110.2(2) ?
N3 C110 H11A 109.6 ?
C19 C110 H11A 109.6 ?
N3 C110 H11B 109.6 ?
C19 C110 H11B 109.6 ?
H11A C110 H11B 108.1 ?
O21 C21 C22 118.3(2) ?
O21 C21 C26 122.83(19) ?
C22 C21 C26 118.8(2) ?
C23 C22 C21 120.4(3) ?
C23 C22 H22 119.8 ?
C21 C22 H22 119.8 ?
C24 C23 C22 121.0(3) ?
C24 C23 H23 119.5 ?
C22 C23 H23 119.5 ?
C25 C24 C23 120.0(3) ?
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C24 C25 C26 121.0(3) ?
C24 C25 H25 119.5 ?
C26 C25 H25 119.5 ?
C25 C26 C21 118.8(2) ?
C25 C26 C27 121.3(2) ?
C21 C26 C27 119.4(2) ?
N21 C27 C26 119.6(2) ?
N21 C27 C28 121.3(2) ?
C26 C27 C28 118.9(2) ?
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
N21 C29 C210 104.22(18) ?
N21 C29 H29A 110.9 ?
C210 C29 H29A 110.9 ?
N21 C29 H29B 110.9 ?
C210 C29 H29B 110.9 ?
H29A C29 H29B 108.9 ?
N3 C210 C29 109.71(19) ?
N3 C210 H21A 109.7 ?
C29 C210 H21A 109.7 ?
N3 C210 H21B 109.7 ?
C29 C210 H21B 109.7 ?
H21A C210 H21B 108.2 ?
N4 C41 C42 112.6(2) ?
N4 C41 H41A 109.1 ?
C42 C41 H41A 109.1 ?
N4 C41 H41B 109.1 ?
C42 C41 H41B 109.1 ?
H41A C41 H41B 107.8 ?
C43 C42 C41 111.6(2) ?
C43 C42 H42A 109.3 ?
C41 C42 H42A 109.3 ?
C43 C42 H42B 109.3 ?
C41 C42 H42B 109.3 ?
H42A C42 H42B 108.0 ?
C42 C43 C44 110.6(3) ?
C42 C43 H43A 109.5 ?
C44 C43 H43A 109.5 ?
C42 C43 H43B 109.5 ?
C44 C43 H43B 109.5 ?
H43A C43 H43B 108.1 ?
C45 C44 C43 110.7(3) ?
C45 C44 H44B 109.5 ?
C43 C44 H44B 109.5 ?
C45 C44 H44A 109.5 ?
C43 C44 H44A 109.5 ?
H44B C44 H44A 108.1 ?
N4 C45 C44 112.6(2) ?
N4 C45 H45A 109.1 ?
C44 C45 H45A 109.1 ?
N4 C45 H45B 109.1 ?
C44 C45 H45B 109.1 ?
H45A C45 H45B 107.8 ?
O51 Co2 O61 88.02(6) ?
O51 Co2 N61 96.54(8) ?
O61 Co2 N61 87.10(7) ?
O51 Co2 N51 91.05(7) ?
O61 Co2 N51 179.01(8) ?
N61 Co2 N51 92.68(8) ?
O51 Co2 N7 175.38(7) ?
O61 Co2 N7 96.42(7) ?
N61 Co2 N7 85.01(8) ?
N51 Co2 N7 84.52(8) ?
O51 Co2 N8 84.50(7) ?
O61 Co2 N8 83.75(7) ?
N61 Co2 N8 170.75(8) ?
N51 Co2 N8 96.49(8) ?
N7 Co2 N8 94.67(8) ?
C510 N7 C610 113.80(19) ?
C510 N7 Co2 106.39(13) ?
C610 N7 Co2 109.53(16) ?
C510 N7 H7 109.0 ?
C610 N7 H7 109.0 ?
Co2 N7 H7 109.0 ?
C81 N8 C85 111.46(19) ?
C81 N8 Co2 120.86(16) ?
C85 N8 Co2 117.06(14) ?
C81 N8 H8 101.0 ?
C85 N8 H8 101.0 ?
Co2 N8 H8 101.0 ?
C57 N51 C59 119.18(19) ?
C57 N51 Co2 126.41(15) ?
C59 N51 Co2 114.11(15) ?
C67 N61 C69 122.9(2) ?
C67 N61 Co2 125.09(16) ?
C69 N61 Co2 109.77(16) ?
C61 O61 Co2 115.70(15) ?
C51 O51 Co2 121.60(12) ?
O51 C51 C52 117.8(2) ?
O51 C51 C56 123.63(19) ?
C52 C51 C56 118.5(2) ?
C53 C52 C51 121.3(2) ?
C53 C52 H52 119.4 ?
C51 C52 H52 119.4 ?
C52 C53 C54 120.7(2) ?
C52 C53 H53 119.6 ?
C54 C53 H53 119.6 ?
C55 C54 C53 119.4(3) ?
C55 C54 H54 120.3 ?
C53 C54 H54 120.3 ?
C54 C55 C56 121.6(3) ?
C54 C55 H55 119.2 ?
C56 C55 H55 119.2 ?
C55 C56 C51 118.5(2) ?
C55 C56 C57 119.9(2) ?
C51 C56 C57 121.6(2) ?
N51 C57 C56 121.5(2) ?
N51 C57 C58 120.2(2) ?
C56 C57 C58 118.3(2) ?
C57 C58 H58A 109.5 ?
C57 C58 H58B 109.5 ?
H58A C58 H58B 109.5 ?
C57 C58 H58C 109.5 ?
H58A C58 H58C 109.5 ?
H58B C58 H58C 109.5 ?
N51 C59 C510 109.59(18) ?
N51 C59 H59A 109.8 ?
C510 C59 H59A 109.8 ?
N51 C59 H59B 109.8 ?
C510 C59 H59B 109.8 ?
H59A C59 H59B 108.2 ?
N7 C510 C59 109.9(2) ?
N7 C510 H51A 109.7 ?
C59 C510 H51A 109.7 ?
N7 C510 H51B 109.7 ?
C59 C510 H51B 109.7 ?
H51A C510 H51B 108.2 ?
O61 C61 C62 118.2(2) ?
O61 C61 C66 123.1(2) ?
C62 C61 C66 118.7(2) ?
C63 C62 C61 120.5(3) ?
C63 C62 H62 119.8 ?
C61 C62 H62 119.8 ?
C64 C63 C62 121.2(3) ?
C64 C63 H63 119.4 ?
C62 C63 H63 119.4 ?
C63 C64 C65 119.9(3) ?
C63 C64 H64 120.1 ?
C65 C64 H64 120.1 ?
C64 C65 C66 120.7(3) ?
C64 C65 H65 119.6 ?
C66 C65 H65 119.6 ?
C65 C66 C61 118.9(2) ?
C65 C66 C67 121.8(2) ?
C61 C66 C67 119.0(2) ?
N61 C67 C66 119.6(2) ?
N61 C67 C68 121.6(2) ?
C66 C67 C68 118.7(2) ?
C67 C68 H68A 109.5 ?
C67 C68 H68B 109.5 ?
H68A C68 H68B 109.5 ?
C67 C68 H68C 109.5 ?
H68A C68 H68C 109.5 ?
H68B C68 H68C 109.5 ?
N61 C69 C610 104.45(19) ?
N61 C69 H69A 110.9 ?
C610 C69 H69A 110.9 ?
N61 C69 H69B 110.9 ?
C610 C69 H69B 110.9 ?
H69A C69 H69B 108.9 ?
N7 C610 C69 109.80(19) ?
N7 C610 H61A 109.7 ?
C69 C610 H61A 109.7 ?
N7 C610 H61B 109.7 ?
C69 C610 H61B 109.7 ?
H61A C610 H61B 108.2 ?
N8 C81 C82 112.3(2) ?
N8 C81 H81A 109.1 ?
C82 C81 H81A 109.1 ?
N8 C81 H81B 109.1 ?
C82 C81 H81B 109.1 ?
H81A C81 H81B 107.9 ?
C83 C82 C81 112.4(3) ?
C83 C82 H82A 109.1 ?
C81 C82 H82A 109.1 ?
C83 C82 H82B 109.1 ?
C81 C82 H82B 109.1 ?
H82A C82 H82B 107.8 ?
C82 C83 C84 109.8(3) ?
C82 C83 H83 109.7 ?
C84 C83 H83 109.7 ?
C82 C83 H83B 109.7 ?
C84 C83 H83B 109.7 ?
H83 C83 H83B 108.2 ?
N8 C85 C84 112.5(2) ?
N8 C85 H85A 109.1 ?
C84 C85 H85A 109.1 ?
N8 C85 H85B 109.1 ?
C84 C85 H85B 109.1 ?
H85A C85 H85B 107.8 ?
C85 C84 C83 110.4(3) ?
C85 C84 H84A 109.6 ?
C83 C84 H84A 109.6 ?
C85 C84 H84B 109.6 ?
C83 C84 H84B 109.6 ?
H84A C84 H84B 108.1 ?
C150 B1 C160 107.98(18) ?
C150 B1 C130 110.75(19) ?
C160 B1 C130 109.16(17) ?
C150 B1 C140 108.36(17) ?
C160 B1 C140 111.98(19) ?
C130 B1 C140 108.62(18) ?
C131 C130 C135 114.0(2) ?
C131 C130 B1 124.2(2) ?
C135 C130 B1 121.67(18) ?
C132 C131 C130 123.1(2) ?
C132 C131 H131 118.5 ?
C130 C131 H131 118.5 ?
C133 C132 C131 120.6(2) ?
C133 C132 H132 119.7 ?
C131 C132 H132 119.7 ?
C132 C133 C134 118.5(2) ?
C132 C133 H133 120.8 ?
C134 C133 H133 120.8 ?
C135 C134 C133 120.5(2) ?
C135 C134 H134 119.8 ?
C133 C134 H134 119.8 ?
C134 C135 C130 123.3(2) ?
C134 C135 H135 118.3 ?
C130 C135 H135 118.3 ?
C141 C140 C145 114.4(2) ?
C141 C140 B1 121.2(2) ?
C145 C140 B1 124.3(2) ?
C142 C141 C140 123.1(3) ?
C142 C141 H141 118.4 ?
C140 C141 H141 118.4 ?
C143 C142 C141 120.9(3) ?
C143 C142 H142 119.5 ?
C141 C142 H142 119.5 ?
C142 C143 C144 118.4(3) ?
C142 C143 H143 120.8 ?
C144 C143 H143 120.8 ?
C143 C144 C145 120.8(3) ?
C143 C144 H144 119.6 ?
C145 C144 H144 119.6 ?
C144 C145 C140 122.4(3) ?
C144 C145 H145 118.8 ?
C140 C145 H145 118.8 ?
C151 C150 C155 114.7(2) ?
C151 C150 B1 121.9(2) ?
C155 C150 B1 123.1(2) ?
C150 C151 C152 123.1(3) ?
C150 C151 H151 118.4 ?
C152 C151 H151 118.4 ?
C153 C152 C151 120.0(3) ?
C153 C152 H152 120.0 ?
C151 C152 H152 120.0 ?
C152 C153 C154 119.3(3) ?
C152 C153 H153 120.4 ?
C154 C153 H153 120.4 ?
C153 C154 C155 120.2(3) ?
C153 C154 H154 119.9 ?
C155 C154 H154 119.9 ?
C154 C155 C150 122.6(3) ?
C154 C155 H155 118.7 ?
C150 C155 H155 118.7 ?
C161 C160 C165 114.2(2) ?
C161 C160 B1 123.5(2) ?
C165 C160 B1 122.3(2) ?
C162 C161 C160 123.1(2) ?
C162 C161 H161 118.5 ?
C160 C161 H161 118.5 ?
C163 C162 C161 120.1(3) ?
C163 C162 H162 120.0 ?
C161 C162 H162 120.0 ?
C164 C163 C162 119.4(3) ?
C164 C163 H163 120.3 ?
C162 C163 H163 120.3 ?
C163 C164 C165 119.5(3) ?
C163 C164 H164 120.2 ?
C165 C164 H164 120.2 ?
C164 C165 C160 123.7(3) ?
C164 C165 H165 118.1 ?
C160 C165 H165 118.1 ?
C250 B2 C240 111.11(19) ?
C250 B2 C230 108.09(18) ?
C240 B2 C230 110.83(19) ?
C250 B2 C260 108.47(18) ?
C240 B2 C260 108.24(18) ?
C230 B2 C260 110.08(18) ?
C235 C230 C231 114.5(2) ?
C235 C230 B2 123.6(2) ?
C231 C230 B2 121.82(19) ?
C232 C231 C230 123.1(2) ?
C232 C231 H231 118.4 ?
C230 C231 H231 118.4 ?
C231 C232 C233 120.5(2) ?
C231 C232 H232 119.7 ?
C233 C232 H232 119.7 ?
C234 C233 C232 118.2(2) ?
C234 C233 H233 120.9 ?
C232 C233 H233 120.9 ?
C233 C234 C235 120.9(2) ?
C233 C234 H234 119.6 ?
C235 C234 H234 119.6 ?
C234 C235 C230 122.8(2) ?
C234 C235 H235 118.6 ?
C230 C235 H235 118.6 ?
C241 C240 C245 113.6(2) ?
C241 C240 B2 123.6(2) ?
C245 C240 B2 122.6(2) ?
C242 C241 C240 122.8(3) ?
C242 C241 H241 118.6 ?
C240 C241 H241 118.6 ?
C243 C242 C241 121.2(3) ?
C243 C242 H242 119.4 ?
C241 C242 H242 119.4 ?
C244 C243 C242 118.2(3) ?
C244 C243 H243 120.9 ?
C242 C243 H243 120.9 ?
C243 C244 C245 120.4(3) ?
C243 C244 H244 119.8 ?
C245 C244 H244 119.8 ?
C244 C245 C240 123.7(3) ?
C244 C245 H245 118.1 ?
C240 C245 H245 118.1 ?
C251 C250 C255 113.8(2) ?
C251 C250 B2 122.7(2) ?
C255 C250 B2 123.3(2) ?
C252 C251 C250 123.4(2) ?
C252 C251 H251 118.3 ?
C250 C251 H251 118.3 ?
C252 C253 C254 119.0(3) ?
C252 C253 H253 120.5 ?
C254 C253 H253 120.5 ?
C253 C254 C255 120.4(3) ?
C253 C254 H254 119.8 ?
C255 C254 H254 119.8 ?
C253 C252 C251 120.1(3) ?
C253 C252 H252 119.9 ?
C251 C252 H252 119.9 ?
C254 C255 C250 123.3(2) ?
C254 C255 H255 118.4 ?
C250 C255 H255 118.4 ?
C261 C260 C265 114.7(2) ?
C261 C260 B2 122.0(2) ?
C265 C260 B2 123.1(2) ?
C262 C261 C260 122.9(2) ?
C262 C261 H261 118.6 ?
C260 C261 H261 118.6 ?
C263 C262 C261 120.7(3) ?
C263 C262 H262 119.6 ?
C261 C262 H262 119.6 ?
C262 C263 C264 119.0(2) ?
C262 C263 H263 120.5 ?
C264 C263 H263 120.5 ?
C263 C264 C265 120.0(2) ?
C263 C264 H264 120.0 ?
C265 C264 H264 120.0 ?
C264 C265 C260 122.6(2) ?
C264 C265 H265 118.7 ?
C260 C265 H265 118.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O11 1.8633(14) y
Co1 O21 1.8826(14) y
Co1 N21 1.9067(18) y
Co1 N11 1.9260(18) y
Co1 N3 1.9760(18) y
Co1 N4 2.0147(17) y
O11 C11 1.310(3) ?
O21 C21 1.321(3) ?
N3 C110 1.482(3) ?
N3 C210 1.490(3) ?
N3 H3 0.91 ?
N4 C41 1.466(3) ?
N4 C45 1.481(3) ?
N4 H4 0.91 ?
N11 C17 1.291(3) ?
N11 C19 1.478(3) ?
N21 C27 1.290(3) ?
N21 C29 1.472(3) ?
C11 C12 1.406(3) ?
C11 C16 1.415(3) ?
C12 C13 1.363(4) ?
C12 H12 0.93 ?
C13 C14 1.381(4) ?
C13 H13 0.93 ?
C14 C15 1.367(4) ?
C14 H14 0.93 ?
C15 C16 1.407(3) ?
C15 H15 0.93 ?
C16 C17 1.463(3) ?
C17 C18 1.508(3) ?
C18 H18A 0.96 ?
C18 H18B 0.96 ?
C18 H18C 0.96 ?
C19 C110 1.511(4) ?
C19 H19B 0.97 ?
C19 H19A 0.97 ?
C110 H11A 0.97 ?
C110 H11B 0.97 ?
C21 C22 1.398(3) ?
C21 C26 1.411(3) ?
C22 C23 1.377(4) ?
C22 H22 0.93 ?
C23 C24 1.369(4) ?
C23 H23 0.93 ?
C24 C25 1.368(4) ?
C24 H24 0.93 ?
C25 C26 1.406(3) ?
C25 H25 0.93 ?
C26 C27 1.461(3) ?
C27 C28 1.504(3) ?
C28 H28A 0.96 ?
C28 H28B 0.96 ?
C28 H28C 0.96 ?
C29 C210 1.503(4) ?
C29 H29A 0.97 ?
C29 H29B 0.97 ?
C210 H21A 0.97 ?
C210 H21B 0.97 ?
C41 C42 1.515(4) ?
C41 H41A 0.97 ?
C41 H41B 0.97 ?
C42 C43 1.492(4) ?
C42 H42A 0.97 ?
C42 H42B 0.97 ?
C43 C44 1.514(4) ?
C43 H43A 0.97 ?
C43 H43B 0.97 ?
C44 C45 1.509(3) ?
C44 H44B 0.97 ?
C44 H44A 0.97 ?
C45 H45A 0.97 ?
C45 H45B 0.97 ?
Co2 O51 1.8717(15) ?
Co2 O61 1.8859(15) ?
Co2 N61 1.9090(19) ?
Co2 N51 1.9183(18) ?
Co2 N7 1.9720(18) ?
Co2 N8 2.0294(18) ?
N7 C510 1.486(3) ?
N7 C610 1.488(3) ?
N7 H7 0.91 ?
N8 C81 1.470(3) ?
N8 C85 1.488(3) ?
N8 H8 0.91 ?
N51 C57 1.297(3) ?
N51 C59 1.472(3) ?
N61 C67 1.296(3) ?
N61 C69 1.476(3) ?
O61 C61 1.316(3) ?
O51 C51 1.315(3) ?
C51 C52 1.404(3) ?
C51 C56 1.408(3) ?
C52 C53 1.360(4) ?
C52 H52 0.93 ?
C53 C54 1.384(4) ?
C53 H53 0.93 ?
C54 C55 1.367(4) ?
C54 H54 0.93 ?
C55 C56 1.408(3) ?
C55 H55 0.93 ?
C56 C57 1.460(3) ?
C57 C58 1.502(3) ?
C58 H58A 0.96 ?
C58 H58B 0.96 ?
C58 H58C 0.96 ?
C59 C510 1.514(4) ?
C59 H59A 0.97 ?
C59 H59B 0.97 ?
C510 H51A 0.97 ?
C510 H51B 0.97 ?
C61 C62 1.391(3) ?
C61 C66 1.410(3) ?
C62 C63 1.372(4) ?
C62 H62 0.93 ?
C63 C64 1.365(5) ?
C63 H63 0.93 ?
C64 C65 1.368(5) ?
C64 H64 0.93 ?
C65 C66 1.404(4) ?
C65 H65 0.93 ?
C66 C67 1.449(3) ?
C67 C68 1.509(3) ?
C68 H68A 0.96 ?
C68 H68B 0.96 ?
C68 H68C 0.96 ?
C69 C610 1.507(4) ?
C69 H69A 0.97 ?
C69 H69B 0.97 ?
C610 H61A 0.97 ?
C610 H61B 0.97 ?
C81 C82 1.521(4) ?
C81 H81A 0.97 ?
C81 H81B 0.97 ?
C82 C83 1.497(5) ?
C82 H82A 0.97 ?
C82 H82B 0.97 ?
C83 C84 1.523(4) ?
C83 H83 0.97 ?
C83 H83B 0.97 ?
C85 C84 1.511(4) ?
C85 H85A 0.97 ?
C85 H85B 0.97 ?
C84 H84A 0.97 ?
C84 H84B 0.97 ?
B1 C150 1.645(3) ?
B1 C160 1.645(3) ?
B1 C130 1.650(3) ?
B1 C140 1.655(3) ?
C130 C131 1.396(3) ?
C130 C135 1.403(3) ?
C131 C132 1.389(3) ?
C131 H131 0.93 ?
C132 C133 1.367(4) ?
C132 H132 0.93 ?
C133 C134 1.379(3) ?
C133 H133 0.93 ?
C134 C135 1.377(3) ?
C134 H134 0.93 ?
C135 H135 0.93 ?
C140 C141 1.393(4) ?
C140 C145 1.399(4) ?
C141 C142 1.378(4) ?
C141 H141 0.93 ?
C142 C143 1.364(5) ?
C142 H142 0.93 ?
C143 C144 1.367(5) ?
C143 H143 0.93 ?
C144 C145 1.391(4) ?
C144 H144 0.93 ?
C145 H145 0.93 ?
C150 C151 1.389(3) ?
C150 C155 1.402(3) ?
C151 C152 1.389(4) ?
C151 H151 0.93 ?
C152 C153 1.368(4) ?
C152 H152 0.93 ?
C153 C154 1.370(4) ?
C153 H153 0.93 ?
C154 C155 1.387(3) ?
C154 H154 0.93 ?
C155 H155 0.93 ?
C160 C161 1.393(3) ?
C160 C165 1.397(3) ?
C161 C162 1.383(4) ?
C161 H161 0.93 ?
C162 C163 1.372(4) ?
C162 H162 0.93 ?
C163 C164 1.371(4) ?
C163 H163 0.93 ?
C164 C165 1.380(4) ?
C164 H164 0.93 ?
C165 H165 0.93 ?
B2 C250 1.645(3) ?
B2 C240 1.648(3) ?
B2 C230 1.651(4) ?
B2 C260 1.651(3) ?
C230 C235 1.396(3) ?
C230 C231 1.400(3) ?
C231 C232 1.380(3) ?
C231 H231 0.93 ?
C232 C233 1.383(3) ?
C232 H232 0.93 ?
C233 C234 1.372(4) ?
C233 H233 0.93 ?
C234 C235 1.388(4) ?
C234 H234 0.93 ?
C235 H235 0.93 ?
C240 C241 1.389(3) ?
C240 C245 1.394(3) ?
C241 C242 1.383(4) ?
C241 H241 0.93 ?
C242 C243 1.363(4) ?
C242 H242 0.93 ?
C243 C244 1.354(4) ?
C243 H243 0.93 ?
C244 C245 1.385(4) ?
C244 H244 0.93 ?
C245 H245 0.93 ?
C250 C251 1.393(3) ?
C250 C255 1.394(3) ?
C251 C252 1.386(4) ?
C251 H251 0.93 ?
C253 C252 1.361(4) ?
C253 C254 1.364(4) ?
C253 H253 0.93 ?
C254 C255 1.381(4) ?
C254 H254 0.93 ?
C252 H252 0.93 ?
C255 H255 0.93 ?
C260 C261 1.392(3) ?
C260 C265 1.395(3) ?
C261 C262 1.382(3) ?
C261 H261 0.93 ?
C262 C263 1.356(4) ?
C262 H262 0.93 ?
C263 C264 1.373(4) ?
C263 H263 0.93 ?
C264 C265 1.392(3) ?
C264 H264 0.93 ?
C265 H265 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C45 H45B O21 . 0.97 2.37 2.932(3) 116
C85 H85A O61 . 0.97 2.33 2.907(3) 117
C135 H135 O21 . 0.93 2.58 3.289(3) 133
C231 H231 O61 . 0.93 2.54 3.261(3) 135
C18 H18C Cg1 1_455 0.96 2.98 3.559(3) 120
C610 H61A Cg1 . 0.97 2.94 3.886(2) 165
C45 H45A Cg2 . 0.97 3.00 3.658(3) 126
C210 H21B Cg3 . 0.97 2.98 3.898(2) 158
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
O21 Co1 O11 C11 -142.51(15)
N21 Co1 O11 C11 -55.62(16)
N11 Co1 O11 C11 37.47(16)
N4 Co1 O11 C11 133.36(16)
O11 Co1 O21 C21 41.59(14)
N21 Co1 O21 C21 -54.31(14)
N3 Co1 O21 C21 -139.01(14)
N4 Co1 O21 C21 126.25(15)
O21 Co1 N3 C110 -148.59(15)
N21 Co1 N3 C110 124.83(16)
N11 Co1 N3 C110 31.43(16)
N4 Co1 N3 C110 -64.14(16)
O21 Co1 N3 C210 87.94(15)
N21 Co1 N3 C210 1.35(15)
N11 Co1 N3 C210 -92.05(15)
N4 Co1 N3 C210 172.38(15)
O11 Co1 N4 C41 -76.23(18)
O21 Co1 N4 C41 -164.46(18)
N11 Co1 N4 C41 15.00(19)
N3 Co1 N4 C41 100.02(18)
O11 Co1 N4 C45 142.82(17)
O21 Co1 N4 C45 54.59(17)
N11 Co1 N4 C45 -125.95(17)
N3 Co1 N4 C45 -40.93(17)
O11 Co1 N11 C17 -22.7(2)
N21 Co1 N11 C17 73.2(2)
N3 Co1 N11 C17 157.9(2)
N4 Co1 N11 C17 -107.3(2)
O11 Co1 N11 C19 164.13(17)
N21 Co1 N11 C19 -99.99(18)
N3 Co1 N11 C19 -15.26(17)
N4 Co1 N11 C19 79.53(18)
O11 Co1 N21 C27 -48.3(2)
O21 Co1 N21 C27 39.0(2)
N11 Co1 N21 C27 -140.4(2)
N3 Co1 N21 C27 135.3(2)
O11 Co1 N21 C29 147.64(16)
O21 Co1 N21 C29 -125.00(16)
N11 Co1 N21 C29 55.54(16)
N3 Co1 N21 C29 -28.69(16)
Co1 O11 C11 C12 148.64(16)
Co1 O11 C11 C16 -33.6(3)
O11 C11 C12 C13 177.4(2)
C16 C11 C12 C13 -0.5(3)
C11 C12 C13 C14 0.1(4)
C12 C13 C14 C15 0.1(5)
C13 C14 C15 C16 0.2(4)
C14 C15 C16 C11 -0.5(4)
C14 C15 C16 C17 179.6(3)
O11 C11 C16 C15 -177.1(2)
C12 C11 C16 C15 0.7(3)
O11 C11 C16 C17 2.8(3)
C12 C11 C16 C17 -179.5(2)
C19 N11 C17 C16 174.9(2)
Co1 N11 C17 C16 2.1(3)
C19 N11 C17 C18 -4.9(4)
Co1 N11 C17 C18 -177.7(2)
C15 C16 C17 N11 -166.4(2)
C11 C16 C17 N11 13.8(3)
C15 C16 C17 C18 13.4(4)
C11 C16 C17 C18 -166.4(2)
C17 N11 C19 C110 -178.3(2)
Co1 N11 C19 C110 -4.6(3)
C210 N3 C110 C19 78.7(2)
Co1 N3 C110 C19 -41.6(2)
N11 C19 C110 N3 30.5(3)
Co1 O21 C21 C22 -140.95(17)
Co1 O21 C21 C26 40.8(2)
O21 C21 C22 C23 -179.7(2)
C26 C21 C22 C23 -1.5(3)
C21 C22 C23 C24 0.3(4)
C22 C23 C24 C25 1.2(5)
C23 C24 C25 C26 -1.5(5)
C24 C25 C26 C21 0.3(4)
C24 C25 C26 C27 172.3(3)
O21 C21 C26 C25 179.4(2)
C22 C21 C26 C25 1.2(3)
O21 C21 C26 C27 7.1(3)
C22 C21 C26 C27 -171.1(2)
C29 N21 C27 C26 156.0(2)
Co1 N21 C27 C26 -6.1(3)
C29 N21 C27 C28 -18.7(4)
Co1 N21 C27 C28 179.2(2)
C25 C26 C27 N21 161.9(3)
C21 C26 C27 N21 -26.1(3)
C25 C26 C27 C28 -23.4(4)
C21 C26 C27 C28 148.7(3)
C27 N21 C29 C210 -116.2(3)
Co1 N21 C29 C210 48.4(2)
C110 N3 C210 C29 -93.5(2)
Co1 N3 C210 C29 25.6(2)
N21 C29 C210 N3 -47.2(2)
C45 N4 C41 C42 -53.1(3)
Co1 N4 C41 C42 164.0(2)
N4 C41 C42 C43 54.2(4)
C41 C42 C43 C44 -54.5(4)
C42 C43 C44 C45 54.9(4)
C41 N4 C45 C44 54.0(3)
Co1 N4 C45 C44 -162.08(19)
C43 C44 C45 N4 -54.8(3)
O61 Co2 N7 C510 147.97(16)
N61 Co2 N7 C510 -125.53(17)
N51 Co2 N7 C510 -32.34(17)
N8 Co2 N7 C510 63.75(17)
O61 Co2 N7 C610 -88.62(15)
N61 Co2 N7 C610 -2.11(15)
N51 Co2 N7 C610 91.07(16)
N8 Co2 N7 C610 -172.83(15)
O51 Co2 N8 C81 78.03(19)
O61 Co2 N8 C81 166.63(19)
N51 Co2 N8 C81 -12.40(19)
N7 Co2 N8 C81 -97.40(19)
O51 Co2 N8 C85 -140.36(17)
O61 Co2 N8 C85 -51.76(16)
N51 Co2 N8 C85 129.21(17)
N7 Co2 N8 C85 44.20(17)
O51 Co2 N51 C57 24.3(2)
N61 Co2 N51 C57 -72.3(2)
N7 Co2 N51 C57 -157.0(2)
N8 Co2 N51 C57 108.9(2)
O51 Co2 N51 C59 -162.18(19)
N61 Co2 N51 C59 101.23(19)
N7 Co2 N51 C59 16.51(19)
N8 Co2 N51 C59 -77.59(19)
O51 Co2 N61 C67 49.8(2)
O61 Co2 N61 C67 -37.8(2)
N51 Co2 N61 C67 141.2(2)
N7 Co2 N61 C67 -134.5(2)
O51 Co2 N61 C69 -146.86(16)
O61 Co2 N61 C69 125.48(16)
N51 Co2 N61 C69 -55.49(17)
N7 Co2 N61 C69 28.76(16)
O51 Co2 O61 C61 -41.09(16)
N61 Co2 O61 C61 55.56(16)
N7 Co2 O61 C61 140.20(16)
N8 Co2 O61 C61 -125.78(16)
O61 Co2 O51 C51 139.23(15)
N61 Co2 O51 C51 52.38(16)
N51 Co2 O51 C51 -40.44(16)
N8 Co2 O51 C51 -136.86(16)
Co2 O51 C51 C52 -148.37(16)
Co2 O51 C51 C56 35.1(3)
O51 C51 C52 C53 -177.1(2)
C56 C51 C52 C53 -0.3(3)
C51 C52 C53 C54 -0.9(4)
C52 C53 C54 C55 1.2(4)
C53 C54 C55 C56 -0.4(4)
C54 C55 C56 C51 -0.8(4)
C54 C55 C56 C57 177.4(2)
O51 C51 C56 C55 177.7(2)
C52 C51 C56 C55 1.2(3)
O51 C51 C56 C57 -0.5(3)
C52 C51 C56 C57 -177.0(2)
C59 N51 C57 C56 -174.0(2)
Co2 N51 C57 C56 -0.8(3)
C59 N51 C57 C58 5.4(4)
Co2 N51 C57 C58 178.6(2)
C55 C56 C57 N51 164.2(2)
C51 C56 C57 N51 -17.6(3)
C55 C56 C57 C58 -15.2(4)
C51 C56 C57 C58 163.0(2)
C57 N51 C59 C510 177.5(2)
Co2 N51 C59 C510 3.5(3)
C610 N7 C510 C59 -78.7(3)
Co2 N7 C510 C59 42.0(2)
N51 C59 C510 N7 -30.1(3)
Co2 O61 C61 C62 138.9(2)
Co2 O61 C61 C66 -42.7(3)
O61 C61 C62 C63 -179.0(3)
C66 C61 C62 C63 2.5(5)
C61 C62 C63 C64 0.1(7)
C62 C63 C64 C65 -2.3(8)
C63 C64 C65 C66 1.9(7)
C64 C65 C66 C61 0.7(5)
C64 C65 C66 C67 -173.1(4)
O61 C61 C66 C65 178.8(3)
C62 C61 C66 C65 -2.8(4)
O61 C61 C66 C67 -7.3(4)
C62 C61 C66 C67 171.1(3)
C69 N61 C67 C66 -158.6(2)
Co2 N61 C67 C66 2.6(4)
C69 N61 C67 C68 16.5(4)
Co2 N61 C67 C68 177.7(2)
C65 C66 C67 N61 -157.0(3)
C61 C66 C67 N61 29.2(4)
C65 C66 C67 C68 27.8(4)
C61 C66 C67 C68 -145.9(3)
C67 N61 C69 C610 116.0(3)
Co2 N61 C69 C610 -47.7(2)
C510 N7 C610 C69 94.6(2)
Co2 N7 C610 C69 -24.3(2)
N61 C69 C610 N7 45.9(3)
C85 N8 C81 C82 52.9(3)
Co2 N8 C81 C82 -163.5(2)
N8 C81 C82 C83 -54.0(4)
C81 C82 C83 C84 54.4(4)
C81 N8 C85 C84 -55.1(3)
Co2 N8 C85 C84 159.87(19)
N8 C85 C84 C83 56.3(3)
C82 C83 C84 C85 -55.3(4)
C150 B1 C130 C131 142.0(2)
C160 B1 C130 C131 23.2(3)
C140 B1 C130 C131 -99.2(2)
C150 B1 C130 C135 -42.0(3)
C160 B1 C130 C135 -160.77(19)
C140 B1 C130 C135 76.9(2)
C135 C130 C131 C132 -2.4(3)
B1 C130 C131 C132 173.9(2)
C130 C131 C132 C133 1.4(4)
C131 C132 C133 C134 0.3(4)
C132 C133 C134 C135 -0.8(4)
C133 C134 C135 C130 -0.4(4)
C131 C130 C135 C134 1.9(3)
B1 C130 C135 C134 -174.5(2)
C150 B1 C140 C141 72.0(3)
C160 B1 C140 C141 -169.0(2)
C130 B1 C140 C141 -48.4(3)
C150 B1 C140 C145 -103.9(3)
C160 B1 C140 C145 15.1(3)
C130 B1 C140 C145 135.7(2)
C145 C140 C141 C142 0.8(4)
B1 C140 C141 C142 -175.5(3)
C140 C141 C142 C143 -1.8(5)
C141 C142 C143 C144 1.2(5)
C142 C143 C144 C145 0.3(5)
C143 C144 C145 C140 -1.3(5)
C141 C140 C145 C144 0.8(4)
B1 C140 C145 C144 176.9(3)
C160 B1 C150 C151 -89.3(3)
C130 B1 C150 C151 151.3(2)
C140 B1 C150 C151 32.2(3)
C160 B1 C150 C155 84.1(3)
C130 B1 C150 C155 -35.4(3)
C140 B1 C150 C155 -154.4(2)
C155 C150 C151 C152 -1.2(4)
B1 C150 C151 C152 172.7(2)
C150 C151 C152 C153 1.1(4)
C151 C152 C153 C154 -0.9(5)
C152 C153 C154 C155 0.9(4)
C153 C154 C155 C150 -1.0(4)
C151 C150 C155 C154 1.1(4)
B1 C150 C155 C154 -172.7(2)
C150 B1 C160 C161 -17.8(3)
C130 B1 C160 C161 102.7(2)
C140 B1 C160 C161 -137.0(2)
C150 B1 C160 C165 164.7(2)
C130 B1 C160 C165 -74.9(3)
C140 B1 C160 C165 45.5(3)
C165 C160 C161 C162 0.9(4)
B1 C160 C161 C162 -176.8(2)
C160 C161 C162 C163 -0.4(4)
C161 C162 C163 C164 -0.4(5)
C162 C163 C164 C165 0.5(5)
C163 C164 C165 C160 0.1(5)
C161 C160 C165 C164 -0.8(4)
B1 C160 C165 C164 176.9(3)
C250 B2 C230 C235 -14.2(3)
C240 B2 C230 C235 107.8(2)
C260 B2 C230 C235 -132.5(2)
C250 B2 C230 C231 167.79(19)
C240 B2 C230 C231 -70.2(3)
C260 B2 C230 C231 49.5(3)
C235 C230 C231 C232 -1.7(3)
B2 C230 C231 C232 176.5(2)
C230 C231 C232 C233 0.6(4)
C231 C232 C233 C234 0.7(4)
C232 C233 C234 C235 -0.8(4)
C233 C234 C235 C230 -0.4(4)
C231 C230 C235 C234 1.6(3)
B2 C230 C235 C234 -176.6(2)
C250 B2 C240 C241 156.6(2)
C230 B2 C240 C241 36.4(3)
C260 B2 C240 C241 -84.4(3)
C250 B2 C240 C245 -29.1(3)
C230 B2 C240 C245 -149.3(2)
C260 B2 C240 C245 89.9(3)
C245 C240 C241 C242 0.4(4)
B2 C240 C241 C242 175.2(3)
C240 C241 C242 C243 1.1(5)
C241 C242 C243 C244 -1.6(5)
C242 C243 C244 C245 0.6(5)
C243 C244 C245 C240 1.0(5)
C241 C240 C245 C244 -1.5(4)
B2 C240 C245 C244 -176.3(3)
C240 B2 C250 C251 -40.4(3)
C230 B2 C250 C251 81.4(3)
C260 B2 C250 C251 -159.3(2)
C240 B2 C250 C255 145.2(2)
C230 B2 C250 C255 -93.0(2)
C260 B2 C250 C255 26.3(3)
C255 C250 C251 C252 1.5(4)
B2 C250 C251 C252 -173.4(2)
C252 C253 C254 C255 -0.1(4)
C254 C253 C252 C251 -0.2(4)
C250 C251 C252 C253 -0.6(4)
C253 C254 C255 C250 1.1(4)
C251 C250 C255 C254 -1.7(4)
B2 C250 C255 C254 173.1(2)
C250 B2 C260 C261 84.6(3)
C240 B2 C260 C261 -36.0(3)
C230 B2 C260 C261 -157.3(2)
C250 B2 C260 C265 -90.6(3)
C240 B2 C260 C265 148.8(2)
C230 B2 C260 C265 27.5(3)
C265 C260 C261 C262 0.2(4)
B2 C260 C261 C262 -175.4(2)
C260 C261 C262 C263 -0.4(5)
C261 C262 C263 C264 0.7(5)
C262 C263 C264 C265 -0.9(5)
C263 C264 C265 C260 0.7(4)
C261 C260 C265 C264 -0.3(4)
B2 C260 C265 C264 175.2(2)
