#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/93/2239300.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_2239300
loop_
_publ_author_name
'Pook, Niels-Patrick'
'Gjikaj, Mimoza'
'Adam, Arnold'
_publ_section_title
;
 Bis[bis(2,2'-bipyridine-κ²N,N')(carbonato-κ²O,O')cobalt(III)]
 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
;
_journal_coeditor_code           WM5010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m161
_journal_paper_doi               10.1107/S160053681400631X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co (C O3) (C10 H8 N2)2]2 (C12 H10 N2 O6), 6H2 O'
_chemical_formula_moiety
'2(C21 H16 Co N4 O3 +), C12 H10 N2 O6 2-, 6(H2 O)'
_chemical_formula_sum            'C54 H54 Co2 N10 O18'
_chemical_formula_weight         1248.94
_chemical_name_systematic
;Bis[bis(2,2'-bipyridine-κ²N,N')(carbonato-κ²O,O')cobalt(III)]
2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
;
_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           Shelx-1997
_cell_angle_alpha                118.119(9)
_cell_angle_beta                 93.936(10)
_cell_angle_gamma                101.840(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2198(13)
_cell_length_b                   12.1702(15)
_cell_length_c                   12.4767(15)
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      0.985
_cell_volume                     1314.7(3)
_computing_cell_refinement       'X-AREA (Stoe, 2008)'
_computing_data_collection       'X-AREA (Stoe, 2008)'
_computing_data_reduction        'X-AREA (Stoe, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14081
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8508
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-AREA; Stoe, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+0.6944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                4333
_reflns_number_total             5094
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5010sup1.cif
_cod_data_source_block           I
_cod_database_code               2239300
_cod_database_fobs_code          2239300
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_occupancy
_atom_site_symmetry_multiplicity
Co Co 0.21576(3) 0.13013(3) 0.85140(3) 0.01767(11) Uani d 1 1
O O1 0.28625(18) 0.19311(17) 1.02079(16) 0.0237(4) Uani d 1 1
O O2 0.40218(17) 0.13060(17) 0.87431(16) 0.0247(4) Uani d 1 1
O O3 0.50087(19) 0.18433(19) 1.06633(18) 0.0319(4) Uani d 1 1
O O4 0.2036(2) 0.5200(2) 0.5181(2) 0.0471(6) Uani d 1 1
O O5 0.2900(2) 0.3522(2) 0.4300(2) 0.0463(6) Uani d 1 1
O O6 0.3510(3) 0.6605(2) 0.26307(19) 0.0431(5) Uani d 1 1
O O7 0.0512(4) 0.5777(3) 0.2127(4) 0.0641(8) Uani d 1 1
H H7A 0.137(6) 0.590(5) 0.221(5) 0.078(17) Uiso d 1 1
H H7B 0.041(6) 0.584(6) 0.277(6) 0.10(2) Uiso d 1 1
O O8 0.4733(3) 0.2331(3) 0.3056(3) 0.0498(6) Uani d 1 1
H H8A 0.414(5) 0.263(4) 0.334(4) 0.060(13) Uiso d 1 1
H H8B 0.475(4) 0.218(4) 0.237(4) 0.042(10) Uiso d 1 1
O O9 0.0237(3) 0.6356(3) 0.4544(3) 0.0517(7) Uani d 1 1
H H9A -0.049(5) 0.597(5) 0.466(5) 0.075(15) Uiso d 1 1
H H9B 0.082(6) 0.617(5) 0.478(5) 0.078(17) Uiso d 1 1
N N1 0.1557(2) -0.04188(19) 0.82682(19) 0.0211(4) Uani d 1 1
N N2 0.0283(2) 0.1307(2) 0.86728(19) 0.0212(4) Uani d 1 1
N N3 0.1847(2) 0.07228(19) 0.67539(19) 0.0198(4) Uani d 1 1
N N4 0.2688(2) 0.2999(2) 0.8673(2) 0.0214(4) Uani d 1 1
N N5 0.3909(3) 0.6596(2) 0.4424(3) 0.0326(5) Uani d 1 1
H H5A 0.414(3) 0.695(3) 0.510(3) 0.031(9) Uiso d 1 1
C C1 0.4045(2) 0.1708(2) 0.9927(2) 0.0222(5) Uani d 1 1
C C2 0.2320(3) -0.1265(3) 0.8002(3) 0.0271(5) Uani d 1 1
H H2 0.320(3) -0.095(3) 0.794(3) 0.019(7) Uiso d 1 1
C C3 0.1780(3) -0.2506(3) 0.7780(3) 0.0338(6) Uani d 1 1
H H3 0.234(3) -0.308(3) 0.755(3) 0.033(8) Uiso d 1 1
C C4 0.0441(3) -0.2879(3) 0.7877(3) 0.0365(7) Uani d 1 1
H H4 0.010(3) -0.366(3) 0.780(3) 0.035(8) Uiso d 1 1
C C5 -0.0343(3) -0.2007(3) 0.8171(3) 0.0309(6) Uani d 1 1
H H5 -0.124(4) -0.225(3) 0.825(3) 0.036(9) Uiso d 1 1
C C6 0.0243(2) -0.0784(2) 0.8355(2) 0.0211(5) Uani d 1 1
C C7 -0.0479(2) 0.0219(2) 0.8617(2) 0.0208(5) Uani d 1 1
C C8 -0.1824(3) 0.0089(3) 0.8773(2) 0.0280(5) Uani d 1 1
H H8 -0.229(3) -0.064(3) 0.875(3) 0.019(7) Uiso d 1 1
C C9 -0.2409(3) 0.1084(3) 0.8980(3) 0.0356(7) Uani d 1 1
H H9 -0.334(3) 0.099(3) 0.909(3) 0.036(8) Uiso d 1 1
C C10 -0.1639(3) 0.2174(3) 0.9019(3) 0.0372(7) Uani d 1 1
H H10 -0.200(3) 0.285(3) 0.908(3) 0.037(9) Uiso d 1 1
C C11 -0.0297(3) 0.2267(3) 0.8866(3) 0.0283(6) Uani d 1 1
H H11 0.026(3) 0.304(3) 0.890(3) 0.030(8) Uiso d 1 1
C C12 0.1403(3) -0.0507(2) 0.5811(2) 0.0250(5) Uani d 1 1
H H12 0.115(3) -0.121(3) 0.602(3) 0.024(7) Uiso d 1 1
C C13 0.1368(3) -0.0807(3) 0.4597(2) 0.0289(6) Uani d 1 1
H H13 0.102(3) -0.177(3) 0.392(3) 0.035(8) Uiso d 1 1
C C14 0.1773(3) 0.0183(3) 0.4329(3) 0.0323(6) Uani d 1 1
H H14 0.177(3) -0.001(3) 0.357(3) 0.030(8) Uiso d 1 1
C C15 0.2186(3) 0.1458(3) 0.5287(3) 0.0289(6) Uani d 1 1
H H15 0.250(3) 0.217(3) 0.514(3) 0.038(9) Uiso d 1 1
C C16 0.2210(2) 0.1699(2) 0.6487(2) 0.0214(5) Uani d 1 1
C C17 0.2658(2) 0.2992(2) 0.7585(2) 0.0216(5) Uani d 1 1
C C18 0.3014(3) 0.4133(3) 0.7543(3) 0.0325(6) Uani d 1 1
H H18 0.295(4) 0.408(4) 0.675(4) 0.056(11) Uiso d 1 1
C C19 0.3429(3) 0.5296(3) 0.8646(3) 0.0375(7) Uani d 1 1
H H19 0.372(3) 0.613(3) 0.871(3) 0.038(9) Uiso d 1 1
C C20 0.3474(3) 0.5293(3) 0.9753(3) 0.0320(6) Uani d 1 1
H H20 0.372(4) 0.604(4) 1.049(4) 0.046(10) Uiso d 1 1
C C21 0.3088(3) 0.4127(2) 0.9739(3) 0.0262(5) Uani d 1 1
H H21 0.310(3) 0.410(3) 1.045(3) 0.024(7) Uiso d 1 1
C C22 0.2783(3) 0.4602(3) 0.4507(3) 0.0308(6) Uani d 1 1
C C23 0.3609(4) 0.5196(3) 0.3847(3) 0.0370(7) Uani d 1 1
H H23A 0.445(5) 0.497(4) 0.378(4) 0.067(13) Uiso d 1 1
H H23B 0.313(4) 0.484(4) 0.299(4) 0.046(10) Uiso d 1 1
C C24 0.3921(3) 0.7198(3) 0.3761(3) 0.0280(6) Uani d 1 1
C C25 0.4476(2) 0.8647(3) 0.4443(2) 0.0251(5) Uani d 1 1
C C26 0.4791(3) 0.9241(3) 0.3728(3) 0.0266(5) Uani d 1 1
H H26 0.471(3) 0.873(3) 0.288(3) 0.026(7) Uiso d 1 1
C C27 0.4691(3) 0.9436(3) 0.5722(3) 0.0270(5) Uani d 1 1
H H27 0.449(3) 0.902(3) 0.620(3) 0.032(8) Uiso d 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co O2 . . 69.28(8)
O1 Co N1 . . 89.82(8)
O2 Co N1 . . 91.79(8)
O1 Co N4 . . 93.35(8)
O2 Co N4 . . 90.33(8)
N1 Co N4 . . 176.66(9)
O1 Co N2 . . 97.26(8)
O2 Co N2 . . 165.72(8)
N1 Co N2 . . 83.18(9)
N4 Co N2 . . 95.35(9)
O1 Co N3 . . 167.67(8)
O2 Co N3 . . 98.81(8)
N1 Co N3 . . 93.85(9)
N4 Co N3 . . 83.28(9)
N2 Co N3 . . 94.86(8)
O1 Co C1 . . 34.83(8)
O2 Co C1 . . 34.52(8)
N1 Co C1 . . 89.28(9)
N4 Co C1 . . 93.93(9)
N2 Co C1 . . 131.67(9)
N3 Co C1 . . 133.34(8)
C1 O1 Co . . 90.26(14)
C1 O2 Co . . 90.34(14)
H7A O7 H7B . . 100(5)
H8A O8 H8B . . 115(4)
H9A O9 H9B . . 106(5)
C2 N1 C6 . . 119.2(2)
C2 N1 Co . . 125.61(19)
C6 N1 Co . . 115.20(16)
C11 N2 C7 . . 118.7(2)
C11 N2 Co . . 127.23(18)
C7 N2 Co . . 114.07(16)
C12 N3 C16 . . 118.7(2)
C12 N3 Co . . 127.23(18)
C16 N3 Co . . 113.90(16)
C21 N4 C17 . . 119.6(2)
C21 N4 Co . . 125.91(19)
C17 N4 Co . . 114.51(16)
C24 N5 C23 . . 122.3(3)
C24 N5 H5A . . 123(3)
C23 N5 H5A . . 114(3)
O3 C1 O2 . . 125.3(2)
O3 C1 O1 . . 124.8(2)
O2 C1 O1 . . 109.9(2)
O3 C1 Co . . 175.78(19)
O2 C1 Co . . 55.14(11)
O1 C1 Co . . 54.91(12)
N1 C2 C3 . . 121.5(3)
N1 C2 H2 . . 114.3(17)
C3 C2 H2 . . 124.1(17)
C2 C3 C4 . . 119.4(3)
C2 C3 H3 . . 118(2)
C4 C3 H3 . . 122(2)
C3 C4 C5 . . 119.4(3)
C3 C4 H4 . . 120(2)
C5 C4 H4 . . 120(2)
C6 C5 C4 . . 118.7(3)
C6 C5 H5 . . 122(2)
C4 C5 H5 . . 120(2)
N1 C6 C5 . . 121.8(2)
N1 C6 C7 . . 113.5(2)
C5 C6 C7 . . 124.7(2)
N2 C7 C8 . . 121.6(2)
N2 C7 C6 . . 113.9(2)
C8 C7 C6 . . 124.5(2)
C9 C8 C7 . . 119.4(3)
C9 C8 H8 . . 121.6(17)
C7 C8 H8 . . 119.0(17)
C10 C9 C8 . . 118.7(3)
C10 C9 H9 . . 122.4(19)
C8 C9 H9 . . 119(2)
C9 C10 C11 . . 120.0(3)
C9 C10 H10 . . 123(2)
C11 C10 H10 . . 117(2)
N2 C11 C10 . . 121.6(3)
N2 C11 H11 . . 118.0(18)
C10 C11 H11 . . 120.4(18)
N3 C12 C13 . . 121.8(3)
N3 C12 H12 . . 118.0(17)
C13 C12 H12 . . 120.1(17)
C12 C13 C14 . . 119.3(3)
C12 C13 H13 . . 117.8(19)
C14 C13 H13 . . 122.9(19)
C13 C14 C15 . . 119.5(3)
C13 C14 H14 . . 119(2)
C15 C14 H14 . . 121(2)
C16 C15 C14 . . 118.6(3)
C16 C15 H15 . . 119(2)
C14 C15 H15 . . 122(2)
N3 C16 C15 . . 122.0(2)
N3 C16 C17 . . 113.7(2)
C15 C16 C17 . . 124.3(2)
N4 C17 C18 . . 121.5(2)
N4 C17 C16 . . 114.4(2)
C18 C17 C16 . . 124.1(2)
C19 C18 C17 . . 118.7(3)
C19 C18 H18 . . 123(2)
C17 C18 H18 . . 118(2)
C20 C19 C18 . . 119.4(3)
C20 C19 H19 . . 116(2)
C18 C19 H19 . . 125(2)
C19 C20 C21 . . 119.4(3)
C19 C20 H20 . . 122(2)
C21 C20 H20 . . 119(2)
N4 C21 C20 . . 121.4(3)
N4 C21 H21 . . 117.4(19)
C20 C21 H21 . . 121.2(19)
O5 C22 O4 1 1 125.3(3)
O5 C22 O4 . 1 125.3(3)
O5 C22 O4 1 . 125.3(3)
O5 C22 O4 . . 125.3(3)
O5 C22 C23 1 . 115.8(3)
O5 C22 C23 . . 115.8(3)
O4 C22 C23 1 . 119.0(3)
O4 C22 C23 . . 119.0(3)
N5 C23 C22 . . 115.3(3)
N5 C23 H23A . . 108(3)
C22 C23 H23A . . 110(3)
N5 C23 H23B . . 107(2)
C22 C23 H23B . . 111(2)
H23A C23 H23B . . 106(3)
O6 C24 N5 1 . 122.2(3)
O6 C24 N5 . . 122.2(3)
O6 C24 C25 1 . 120.2(3)
O6 C24 C25 . . 120.2(3)
N5 C24 C25 . . 117.5(2)
C27 C25 C26 . . 118.0(3)
C27 C25 C24 . . 124.9(2)
C26 C25 C24 . . 117.1(2)
C27 C26 C25 2_676 . 121.0(3)
C27 C26 H26 2_676 . 119(2)
C25 C26 H26 . . 119(2)
C26 C27 C25 2_676 . 121.1(3)
C26 C27 H27 2_676 . 121.7(19)
C25 C27 H27 . . 117.2(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co O1 . 1.9002(18)
Co O2 . 1.9054(17)
Co N1 . 1.922(2)
Co N4 . 1.934(2)
Co N2 . 1.940(2)
Co N3 . 1.943(2)
Co C1 . 2.322(3)
O1 C1 . 1.326(3)
O2 C1 . 1.316(3)
O3 C1 . 1.228(3)
O4 C22 . 1.248(4)
O5 C22 . 1.248(4)
O6 C24 . 1.234(3)
O7 H7A . 0.85(6)
O7 H7B . 0.79(7)
O8 H8A . 0.79(5)
O8 H8B . 0.79(4)
O9 H9A . 0.86(5)
O9 H9B . 0.76(5)
N1 C2 . 1.349(3)
N1 C6 . 1.354(3)
N2 C11 . 1.347(3)
N2 C7 . 1.359(3)
N3 C12 . 1.348(3)
N3 C16 . 1.368(3)
N4 C21 . 1.340(3)
N4 C17 . 1.352(3)
N5 C24 . 1.338(4)
N5 C23 . 1.454(4)
N5 H5A . 0.74(4)
C2 C3 . 1.380(4)
C2 H2 . 0.93(3)
C3 C4 . 1.384(5)
C3 H3 . 0.94(3)
C4 C5 . 1.388(4)
C4 H4 . 0.90(4)
C5 C6 . 1.385(4)
C5 H5 . 0.94(4)
C6 C7 . 1.473(3)
C7 C8 . 1.389(3)
C8 C9 . 1.384(4)
C8 H8 . 0.91(3)
C9 C10 . 1.373(5)
C9 H9 . 0.97(3)
C10 C11 . 1.387(4)
C10 H10 . 0.94(3)
C11 H11 . 0.97(3)
C12 C13 . 1.377(4)
C12 H12 . 0.99(3)
C13 C14 . 1.388(4)
C13 H13 . 1.04(3)
C14 C15 . 1.389(4)
C14 H14 . 0.87(3)
C15 C16 . 1.380(4)
C15 H15 . 0.96(4)
C16 C17 . 1.466(3)
C17 C18 . 1.388(4)
C18 C19 . 1.383(4)
C18 H18 . 0.95(4)
C19 C20 . 1.381(5)
C19 H19 . 0.95(4)
C20 C21 . 1.383(4)
C20 H20 . 0.90(4)
C21 H21 . 0.91(3)
C22 O5 1 1.248(4)
C22 O4 1 1.248(4)
C22 C23 . 1.523(4)
C23 H23A . 0.95(4)
C23 H23B . 0.98(4)
C24 O6 1 1.234(3)
C24 C25 . 1.505(4)
C25 C27 . 1.391(4)
C25 C26 . 1.405(4)
C26 C27 2_676 1.380(4)
C26 H26 . 0.92(3)
C27 C26 2_676 1.380(4)
C27 H27 . 0.95(3)
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
O7 H7A O6 1 0.85(6) 2.11(6) 2.944(5) 168(5)
O7 H7B O9 1 0.79(7) 2.02(7) 2.805(5) 170(6)
O8 H8A O5 1 0.79(5) 1.94(5) 2.722(4) 170(5)
O9 H9A O4 2_566 0.86(5) 1.98(6) 2.831(4) 170(4)
O9 H9B O4 1 0.76(5) 2.07(5) 2.812(4) 165(5)
N5 H5A O8 2_666 0.74(4) 2.16(4) 2.881(4) 163(3)
C3 H3 O4 1_545 0.94(3) 2.64(3) 3.203(4) 119(2)
C15 H15 O5 1 0.96(4) 2.32(4) 3.264(4) 165(3)
C20 H20 O6 1_556 0.90(4) 2.46(4) 3.162(4) 135(3)
C14 H14 <i>Cg</i>2 2_556 0.86(4) 2.59(3) 3.419(3) 160(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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Co O1 C1 . . -2.99(13)
N1 Co O1 C1 . . 89.00(14)
N4 Co O1 C1 . . -92.08(14)
N2 Co O1 C1 . . 172.09(14)
N3 Co O1 C1 . . -18.4(4)
O1 Co O2 C1 . . 3.01(13)
N1 Co O2 C1 . . -86.12(14)
N4 Co O2 C1 . . 96.46(14)
N2 Co O2 C1 . . -17.2(4)
N3 Co O2 C1 . . 179.71(14)
O1 Co N1 C2 . . -86.1(2)
O2 Co N1 C2 . . -16.8(2)
N2 Co N1 C2 . . 176.6(2)
N3 Co N1 C2 . . 82.2(2)
C1 Co N1 C2 . . -51.2(2)
O1 Co N1 C6 . . 95.23(18)
O2 Co N1 C6 . . 164.50(18)
N2 Co N1 C6 . . -2.10(17)
N3 Co N1 C6 . . -96.54(18)
C1 Co N1 C6 . . 130.06(18)
O1 Co N2 C11 . . 92.3(2)
O2 Co N2 C11 . . 111.3(4)
N1 Co N2 C11 . . -178.7(2)
N4 Co N2 C11 . . -1.7(2)
N3 Co N2 C11 . . -85.4(2)
C1 Co N2 C11 . . 98.4(2)
O1 Co N2 C7 . . -85.37(17)
O2 Co N2 C7 . . -66.4(4)
N1 Co N2 C7 . . 3.57(17)
N4 Co N2 C7 . . -179.45(17)
N3 Co N2 C7 . . 96.87(17)
C1 Co N2 C7 . . -79.34(19)
O1 Co N3 C12 . . 105.1(4)
O2 Co N3 C12 . . 90.5(2)
N1 Co N3 C12 . . -1.9(2)
N4 Co N3 C12 . . 179.8(2)
N2 Co N3 C12 . . -85.4(2)
C1 Co N3 C12 . . 90.7(2)
O1 Co N3 C16 . . -70.7(4)
O2 Co N3 C16 . . -85.28(16)
N1 Co N3 C16 . . -177.70(16)
N4 Co N3 C16 . . 4.01(16)
N2 Co N3 C16 . . 98.84(16)
C1 Co N3 C16 . . -85.06(18)
O1 Co N4 C21 . . -13.4(2)
O2 Co N4 C21 . . -82.6(2)
N2 Co N4 C21 . . 84.3(2)
N3 Co N4 C21 . . 178.5(2)
C1 Co N4 C21 . . -48.2(2)
O1 Co N4 C17 . . 165.49(16)
O2 Co N4 C17 . . 96.23(17)
N2 Co N4 C17 . . -96.89(17)
N3 Co N4 C17 . . -2.61(16)
C1 Co N4 C17 . . 130.59(17)
Co O2 C1 O3 . . 174.9(2)
Co O2 C1 O1 . . -4.29(19)
Co O1 C1 O3 . . -174.9(2)
Co O1 C1 O2 . . 4.30(19)
O1 Co C1 O2 . . -175.1(2)
N1 Co C1 O2 . . 94.21(14)
N4 Co C1 O2 . . -84.86(14)
N2 Co C1 O2 . . 174.41(13)
N3 Co C1 O2 . . -0.40(19)
O2 Co C1 O1 . . 175.1(2)
N1 Co C1 O1 . . -90.72(14)
N4 Co C1 O1 . . 90.21(14)
N2 Co C1 O1 . . -10.53(18)
N3 Co C1 O1 . . 174.67(13)
C6 N1 C2 C3 . . 1.9(4)
Co N1 C2 C3 . . -176.7(2)
N1 C2 C3 C4 . . -2.4(4)
C2 C3 C4 C5 . . 1.3(5)
C3 C4 C5 C6 . . 0.2(4)
C2 N1 C6 C5 . . -0.4(4)
Co N1 C6 C5 . . 178.4(2)
C2 N1 C6 C7 . . -178.5(2)
Co N1 C6 C7 . . 0.3(3)
C4 C5 C6 N1 . . -0.7(4)
C4 C5 C6 C7 . . 177.2(3)
C11 N2 C7 C8 . . -1.0(4)
Co N2 C7 C8 . . 176.95(19)
C11 N2 C7 C6 . . 177.8(2)
Co N2 C7 C6 . . -4.3(3)
N1 C6 C7 N2 . . 2.6(3)
C5 C6 C7 N2 . . -175.4(2)
N1 C6 C7 C8 . . -178.7(2)
C5 C6 C7 C8 . . 3.3(4)
N2 C7 C8 C9 . . 0.5(4)
C6 C7 C8 C9 . . -178.1(3)
C7 C8 C9 C10 . . 0.3(4)
C8 C9 C10 C11 . . -0.7(5)
C7 N2 C11 C10 . . 0.6(4)
Co N2 C11 C10 . . -177.0(2)
C9 C10 C11 N2 . . 0.2(5)
C16 N3 C12 C13 . . 3.1(3)
Co N3 C12 C13 . . -172.50(18)
N3 C12 C13 C14 . . -1.3(4)
C12 C13 C14 C15 . . -1.0(4)
C13 C14 C15 C16 . . 1.5(4)
C12 N3 C16 C15 . . -2.6(3)
Co N3 C16 C15 . . 173.61(19)
C12 N3 C16 C17 . . 179.2(2)
Co N3 C16 C17 . . -4.6(2)
C14 C15 C16 N3 . . 0.3(4)
C14 C15 C16 C17 . . 178.3(2)
C21 N4 C17 C18 . . -1.0(4)
Co N4 C17 C18 . . -179.89(19)
C21 N4 C17 C16 . . 179.7(2)
Co N4 C17 C16 . . 0.8(3)
N3 C16 C17 N4 . . 2.5(3)
C15 C16 C17 N4 . . -175.6(2)
N3 C16 C17 C18 . . -176.8(2)
C15 C16 C17 C18 . . 5.1(4)
N4 C17 C18 C19 . . 1.2(4)
C16 C17 C18 C19 . . -179.6(2)
C17 C18 C19 C20 . . -0.3(4)
C18 C19 C20 C21 . . -0.7(4)
C17 N4 C21 C20 . . -0.1(4)
Co N4 C21 C20 . . 178.68(19)
C19 C20 C21 N4 . . 1.0(4)
O5 O5 C22 O4 1 1 0.0(8)
O5 O5 C22 O4 1 . 0.0(8)
O5 O5 C22 C23 1 . 0.0(8)
O4 O4 C22 O5 1 1 0.0(3)
O4 O4 C22 O5 1 . 0.0(3)
O4 O4 C22 C23 1 . 0.0(5)
C24 N5 C23 C22 . . -142.9(3)
O5 C22 C23 N5 1 . -156.8(3)
O5 C22 C23 N5 . . -156.8(3)
O4 C22 C23 N5 1 . 24.5(4)
O4 C22 C23 N5 . . 24.5(4)
O6 O6 C24 N5 1 . 0.0(2)
O6 O6 C24 C25 1 . 0.0(3)
C23 N5 C24 O6 . 1 9.6(4)
C23 N5 C24 O6 . . 9.6(4)
C23 N5 C24 C25 . . -169.8(3)
O6 C24 C25 C27 1 . 165.5(3)
O6 C24 C25 C27 . . 165.5(3)
N5 C24 C25 C27 . . -15.1(4)
O6 C24 C25 C26 1 . -14.2(4)
O6 C24 C25 C26 . . -14.2(4)
N5 C24 C25 C26 . . 165.1(2)
C27 C25 C26 C27 . 2_676 0.5(4)
C24 C25 C26 C27 . 2_676 -179.8(2)
C26 C25 C27 C26 . 2_676 -0.5(4)
C24 C25 C27 C26 . 2_676 179.8(2)
