#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/19/2201942.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_2201942
loop_
_publ_author_name
'Yu Liu'
'Duan-Jun Xu'
'Chen-Hsiung Hung'
_publ_section_title
;
 Tris(phenanthroline-κ²N,N')cobalt(II) fumarate fumaric acid
 tetrahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m297
_journal_page_last               m299
_journal_paper_doi               10.1107/S1600536803009024
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Co (C12 H8 N2)3] (C3 H2 O4) (C3 H3 O4), C3 H4 O4, 4H2 O'
_chemical_formula_moiety
'C36 H24 Co N6, C4 H4 O4, C4 H3 O4, C2 H2 O2, C2 H O2, 4(H2 O)'
_chemical_formula_sum            'C48 H42 Co N6 O16'
_chemical_formula_weight         1017.81
_chemical_name_systematic        ?
_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                102.85(2)
_cell_angle_beta                 90.280(10)
_cell_angle_gamma                116.39(2)
_cell_formula_units_Z            2
_cell_length_a                   12.167(2)
_cell_length_b                   12.487(2)
_cell_length_c                   17.040(2)
_cell_measurement_reflns_used    13658
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.5
_cell_volume                     2245.0(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14499
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         1.2
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0578P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                5138
_reflns_number_total             9991
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6185.cif
_cod_data_source_block           I
_cod_database_code               2201942
_cod_database_fobs_code          2201942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.81131(3) 0.82696(4) 0.23014(2) 0.03139(13) Uani d . 1 . . Co
O1 0.2464(2) 0.6364(2) 0.34103(15) 0.0691(7) Uani d . 1 . . O
O2 0.1733(2) 0.7260(3) 0.2717(2) 0.0880(9) Uani d . 1 . . O
O3 0.5641(3) 1.1219(3) 0.30102(16) 0.0793(9) Uani d . 1 . . O
O4 0.5679(2) 1.0971(2) 0.42327(16) 0.0731(8) Uani d . 1 . . O
O11 0.2290(4) 0.6913(3) 0.52769(18) 0.1089(12) Uani d . 1 . . O
O12 0.1134(3) 0.7149(3) 0.6200(2) 0.0974(11) Uani d . 1 . . O
O13 0.4375(3) 0.2793(3) 0.04708(18) 0.0944(10) Uani d . 1 . . O
O14 0.6300(3) 0.4168(3) 0.06735(18) 0.0845(9) Uani d . 1 . . O
O15 0.4259(2) 0.6419(2) 0.41561(17) 0.0729(8) Uani d . 1 . . O
O16 0.2972(2) 0.4533(3) 0.42391(19) 0.0884(10) Uani d . 1 . . O
O17 0.4874(4) 0.1627(3) 0.1343(2) 0.1278(15) Uani d . 1 . . O
O18 0.5003(3) 0.0056(3) 0.15825(19) 0.0904(10) Uani d . 1 . . O
O21 0.1804(3) 0.7787(3) 0.11029(18) 0.1017(10) Uani d . 1 . . O
O22 0.8471(3) 0.3844(3) 0.04302(19) 0.0962(10) Uani d . 1 . . O
O23 0.0330(3) 0.4775(3) 0.1748(2) 0.1140(12) Uani d . 1 . . O
O24 0.0906(3) 0.3486(4) 0.2746(2) 0.1347(15) Uani d . 1 . . O
N1 0.9967(2) 0.9438(2) 0.27818(14) 0.0371(6) Uani d . 1 . . N
N2 0.7906(2) 0.9022(2) 0.34961(14) 0.0371(6) Uani d . 1 . . N
N3 0.8500(2) 0.7741(2) 0.11298(14) 0.0361(6) Uani d . 1 . . N
N4 0.8138(2) 0.9688(2) 0.18236(15) 0.0404(6) Uani d . 1 . . N
N5 0.6211(2) 0.7225(2) 0.20174(14) 0.0400(6) Uani d . 1 . . N
N6 0.7870(2) 0.6646(2) 0.25900(14) 0.0393(6) Uani d . 1 . . N
C1 1.0978(3) 0.9647(3) 0.24169(19) 0.0441(8) Uani d . 1 . . C
H1 1.0918 0.9100 0.1929 0.053 Uiso calc R 1 . . H
C2 1.2133(3) 1.0656(3) 0.2732(2) 0.0525(9) Uani d . 1 . . C
H2 1.2818 1.0782 0.2453 0.063 Uiso calc R 1 . . H
C3 1.2230(3) 1.1441(3) 0.3449(2) 0.0559(10) Uani d . 1 . . C
H3 1.2988 1.2118 0.3665 0.067 Uiso calc R 1 . . H
C4 1.1197(3) 1.1241(3) 0.3870(2) 0.0465(8) Uani d . 1 . . C
C5 1.1235(3) 1.2009(3) 0.4649(2) 0.0563(10) Uani d . 1 . . C
H5 1.1969 1.2702 0.4887 0.068 Uiso calc R 1 . . H
C6 1.0214(3) 1.1731(3) 0.5036(2) 0.0560(10) Uani d . 1 . . C
H6 1.0262 1.2223 0.5546 0.067 Uiso calc R 1 . . H
C7 0.9057(3) 1.0690(3) 0.46748(19) 0.0442(8) Uani d . 1 . . C
C8 0.7961(3) 1.0351(4) 0.5047(2) 0.0574(10) Uani d . 1 . . C
H8 0.7971 1.0802 0.5563 0.069 Uiso calc R 1 . . H
C9 0.6902(3) 0.9380(3) 0.4663(2) 0.0535(9) Uani d . 1 . . C
H9 0.6185 0.9139 0.4915 0.064 Uiso calc R 1 . . H
C10 0.6901(3) 0.8741(3) 0.38799(19) 0.0466(8) Uani d . 1 . . C
H10 0.6160 0.8085 0.3612 0.056 Uiso calc R 1 . . H
C11 0.8988(3) 0.9986(3) 0.39041(17) 0.0351(7) Uani d . 1 . . C
C12 1.0081(3) 1.0233(3) 0.35111(17) 0.0353(7) Uani d . 1 . . C
C13 0.8712(3) 0.6794(3) 0.07891(19) 0.0430(8) Uani d . 1 . . C
H13 0.8750 0.6296 0.1111 0.052 Uiso calc R 1 . . H
C14 0.8881(3) 0.6511(3) -0.0019(2) 0.0483(9) Uani d . 1 . . C
H14 0.9038 0.5845 -0.0227 0.058 Uiso calc R 1 . . H
C15 0.8815(3) 0.7210(3) -0.0506(2) 0.0501(9) Uani d . 1 . . C
H15 0.8925 0.7024 -0.1050 0.060 Uiso calc R 1 . . H
C16 0.8581(3) 0.8206(3) -0.01889(18) 0.0414(8) Uani d . 1 . . C
C17 0.8512(3) 0.9005(3) -0.0649(2) 0.0554(10) Uani d . 1 . . C
H17 0.8582 0.8843 -0.1201 0.067 Uiso calc R 1 . . H
C18 0.8341(3) 1.0011(4) -0.0286(2) 0.0568(10) Uani d . 1 . . C
H18 0.8310 1.0528 -0.0593 0.068 Uiso calc R 1 . . H
C19 0.8214(3) 1.0262(3) 0.0540(2) 0.0435(8) Uani d . 1 . . C
C20 0.8089(3) 1.1317(3) 0.0956(2) 0.0578(10) Uani d . 1 . . C
H20 0.8076 1.1873 0.0677 0.069 Uiso calc R 1 . . H
C21 0.7988(3) 1.1505(3) 0.1760(2) 0.0550(9) Uani d . 1 . . C
H21 0.7909 1.2195 0.2036 0.066 Uiso calc R 1 . . H
C22 0.8002(3) 1.0668(3) 0.2176(2) 0.0481(8) Uani d . 1 . . C
H22 0.7911 1.0806 0.2725 0.058 Uiso calc R 1 . . H
C23 0.8249(3) 0.9486(3) 0.10042(18) 0.0381(7) Uani d . 1 . . C
C24 0.8450(3) 0.8460(3) 0.06486(17) 0.0361(7) Uani d . 1 . . C
C25 0.5398(3) 0.7516(3) 0.1726(2) 0.0507(9) Uani d . 1 . . C
H25 0.5683 0.8264 0.1584 0.061 Uiso calc R 1 . . H
C26 0.4119(3) 0.6734(4) 0.1622(2) 0.0603(10) Uani d . 1 . . C
H26 0.3575 0.6957 0.1401 0.072 Uiso calc R 1 . . H
C27 0.3681(3) 0.5656(4) 0.1845(2) 0.0611(11) Uani d . 1 . . C
H27 0.2834 0.5148 0.1793 0.073 Uiso calc R 1 . . H
C28 0.4507(3) 0.5307(3) 0.2156(2) 0.0499(9) Uani d . 1 . . C
C29 0.4146(4) 0.4185(4) 0.2399(2) 0.0664(11) Uani d . 1 . . C
H29 0.3310 0.3644 0.2366 0.080 Uiso calc R 1 . . H
C30 0.4990(4) 0.3897(3) 0.2673(2) 0.0657(11) Uani d . 1 . . C
H30 0.4726 0.3153 0.2819 0.079 Uiso calc R 1 . . H
C31 0.6284(3) 0.4701(3) 0.2746(2) 0.0517(9) Uani d . 1 . . C
C32 0.7199(4) 0.4443(4) 0.3023(2) 0.0658(11) Uani d . 1 . . C
H32 0.6982 0.3713 0.3180 0.079 Uiso calc R 1 . . H
C33 0.8400(4) 0.5254(4) 0.3063(2) 0.0583(10) Uani d . 1 . . C
H33 0.9016 0.5080 0.3235 0.070 Uiso calc R 1 . . H
C34 0.8709(3) 0.6355(3) 0.28446(19) 0.0484(9) Uani d . 1 . . C
H34 0.9540 0.6909 0.2879 0.058 Uiso calc R 1 . . H
C35 0.6668(3) 0.5831(3) 0.25405(18) 0.0412(8) Uani d . 1 . . C
C36 0.5772(3) 0.6128(3) 0.22259(18) 0.0415(8) Uani d . 1 . . C
C41 0.2517(3) 0.7281(4) 0.3211(2) 0.0570(10) Uani d . 1 . . C
C42 0.3634(3) 0.8509(4) 0.3580(2) 0.0606(10) Uani d . 1 . . C
H42 0.4004 0.8643 0.4095 0.073 Uiso calc R 1 . . H
C43 0.4081(3) 0.9364(4) 0.3207(2) 0.0587(10) Uani d . 1 . . C
H43 0.3681 0.9223 0.2701 0.070 Uiso calc R 1 . . H
C44 0.5217(3) 1.0590(4) 0.3529(3) 0.0568(10) Uani d . 1 . . C
C51 0.1276(5) 0.6567(4) 0.5592(3) 0.0837(16) Uani d . 1 . . C
C52A -0.002(2) 0.5374(14) 0.5287(6) 0.058(2) Uani d P 0.50 . . C
C52B 0.0584(9) 0.5334(14) 0.4955(10) 0.059(3) Uani d P 0.50 . . C
C53 0.5266(4) 0.3846(4) 0.0435(2) 0.0593(10) Uani d . 1 . . C
C54 0.4705(5) 0.4527(4) 0.0054(3) 0.0842(15) Uani d . 1 . . C
H54 0.3856 0.4152 -0.0092 0.101 Uiso calc R 1 . . H
C55 0.3967(4) 0.5398(4) 0.4379(2) 0.0599(10) Uani d . 1 . . C
C56 0.5029(3) 0.5442(3) 0.4845(2) 0.0651(11) Uani d . 1 . . C
H56 0.5784 0.6147 0.4918 0.078 Uiso calc R 1 . . H
C61 0.4901(4) 0.0653(5) 0.1113(3) 0.0753(13) Uani d . 1 . . C
C62A 0.4823(12) -0.0240(17) 0.0290(12) 0.078(5) Uani d P 0.50 . . C
C62B 0.4870(11) 0.0451(17) 0.0215(9) 0.069(3) Uani d P 0.50 . . C
H03 0.5679 1.1033 0.2499 0.080 Uiso d . 1 . . H
H011 0.2885 0.7531 0.5627 0.080 Uiso d . 1 . . H
H013 0.4740 0.2606 0.0872 0.080 Uiso d . 1 . . H
H015 0.3658 0.6615 0.4237 0.080 Uiso d . 1 . . H
H211 0.1796 0.7414 0.1566 0.080 Uiso d . 1 . . H
H212 0.1993 0.7312 0.0660 0.080 Uiso d . 1 . . H
H221 0.7744 0.3958 0.0601 0.080 Uiso d . 1 . . H
H222 0.8984 0.4349 0.0952 0.080 Uiso d . 1 . . H
H231 0.0388 0.4608 0.2255 0.080 Uiso d . 1 . . H
H232 0.0578 0.5587 0.1922 0.080 Uiso d . 1 . . H
H241 0.0220 0.3206 0.3029 0.080 Uiso d . 1 . . H
H242 0.1477 0.3885 0.3136 0.050 Uiso d . 1 . . H
H52A -0.0774 0.5109 0.5460 0.080 Uiso d P 0.50 . . H
H52B 0.0844 0.4974 0.4543 0.080 Uiso d P 0.50 . . H
H62A 0.4473 -0.1016 0.0176 0.080 Uiso d P 0.50 . . H
H62B 0.4682 0.0825 -0.0072 0.080 Uiso d P 0.50 . . H
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'
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
N5 Co N3 . 94.50(9)
N5 Co N6 . 79.85(10)
N3 Co N6 . 93.64(10)
N5 Co N4 . 92.65(10)
N3 Co N4 . 79.77(10)
N6 Co N4 . 169.66(10)
N5 Co N1 . 170.34(9)
N3 Co N1 . 95.12(9)
N6 Co N1 . 100.40(10)
N4 Co N1 . 88.20(9)
N5 Co N2 . 91.21(9)
N3 Co N2 . 172.92(9)
N6 Co N2 . 91.49(10)
N4 Co N2 . 95.80(10)
N1 Co N2 . 79.13(9)
C44 O3 H03 . 134.1
C51 O11 H011 . 109.7
C53 O13 H013 . 100.5
C55 O15 H015 . 108.2
H211 O21 H212 . 105.4
H221 O22 H222 . 93.6
H231 O23 H232 . 98.2
H241 O24 H242 . 100.3
C1 N1 C12 . 117.6(3)
C1 N1 Co . 128.7(2)
C12 N1 Co . 112.36(19)
C10 N2 C11 . 117.4(3)
C10 N2 Co . 130.3(2)
C11 N2 Co . 112.30(18)
C13 N3 C24 . 117.5(3)
C13 N3 Co . 129.9(2)
C24 N3 Co . 112.5(2)
C22 N4 C23 . 117.8(3)
C22 N4 Co . 129.9(2)
C23 N4 Co . 112.2(2)
C25 N5 C36 . 117.9(3)
C25 N5 Co . 129.3(2)
C36 N5 Co . 112.6(2)
C34 N6 C35 . 117.9(3)
C34 N6 Co . 129.4(2)
C35 N6 Co . 112.6(2)
N1 C1 C2 . 123.1(3)
N1 C1 H1 . 118.4
C2 C1 H1 . 118.4
C3 C2 C1 . 118.6(3)
C3 C2 H2 . 120.7
C1 C2 H2 . 120.7
C2 C3 C4 . 120.4(3)
C2 C3 H3 . 119.8
C4 C3 H3 . 119.8
C12 C4 C3 . 117.4(3)
C12 C4 C5 . 118.8(3)
C3 C4 C5 . 123.7(3)
C6 C5 C4 . 120.6(3)
C6 C5 H5 . 119.7
C4 C5 H5 . 119.7
C5 C6 C7 . 121.2(3)
C5 C6 H6 . 119.4
C7 C6 H6 . 119.4
C11 C7 C8 . 117.2(3)
C11 C7 C6 . 118.9(3)
C8 C7 C6 . 123.9(3)
C9 C8 C7 . 120.6(3)
C9 C8 H8 . 119.7
C7 C8 H8 . 119.7
C8 C9 C10 . 118.7(3)
C8 C9 H9 . 120.6
C10 C9 H9 . 120.6
N2 C10 C9 . 123.4(3)
N2 C10 H10 . 118.3
C9 C10 H10 . 118.3
N2 C11 C7 . 122.7(3)
N2 C11 C12 . 117.2(3)
C7 C11 C12 . 120.1(3)
N1 C12 C4 . 122.7(3)
N1 C12 C11 . 117.1(3)
C4 C12 C11 . 120.2(3)
N3 C13 C14 . 123.4(3)
N3 C13 H13 . 118.3
C14 C13 H13 . 118.3
C15 C14 C13 . 119.6(3)
C15 C14 H14 . 120.2
C13 C14 H14 . 120.2
C14 C15 C16 . 119.8(3)
C14 C15 H15 . 120.1
C16 C15 H15 . 120.1
C15 C16 C24 . 117.5(3)
C15 C16 C17 . 124.0(3)
C24 C16 C17 . 118.5(3)
C18 C17 C16 . 120.9(3)
C18 C17 H17 . 119.6
C16 C17 H17 . 119.6
C17 C18 C19 . 120.6(3)
C17 C18 H18 . 119.7
C19 C18 H18 . 119.7
C23 C19 C18 . 120.1(3)
C23 C19 C20 . 116.8(3)
C18 C19 C20 . 123.1(3)
C21 C20 C19 . 119.5(3)
C21 C20 H20 . 120.2
C19 C20 H20 . 120.2
C20 C21 C22 . 120.1(3)
C20 C21 H21 . 120.0
C22 C21 H21 . 120.0
N4 C22 C21 . 122.9(3)
N4 C22 H22 . 118.6
C21 C22 H22 . 118.6
N4 C23 C19 . 122.9(3)
N4 C23 C24 . 116.7(3)
C19 C23 C24 . 120.4(3)
N3 C24 C23 . 118.2(3)
N3 C24 C16 . 122.2(3)
C23 C24 C16 . 119.6(3)
N5 C25 C26 . 122.3(3)
N5 C25 H25 . 118.8
C26 C25 H25 . 118.8
C27 C26 C25 . 119.9(4)
C27 C26 H26 . 120.1
C25 C26 H26 . 120.1
C26 C27 C28 . 119.8(3)
C26 C27 H27 . 120.1
C28 C27 H27 . 120.1
C27 C28 C36 . 116.8(3)
C27 C28 C29 . 124.4(3)
C36 C28 C29 . 118.7(3)
C30 C29 C28 . 121.2(4)
C30 C29 H29 . 119.4
C28 C29 H29 . 119.4
C29 C30 C31 . 121.8(4)
C29 C30 H30 . 119.1
C31 C30 H30 . 119.1
C32 C31 C35 . 117.5(3)
C32 C31 C30 . 124.1(4)
C35 C31 C30 . 118.5(4)
C33 C32 C31 . 119.8(3)
C33 C32 H32 . 120.1
C31 C32 H32 . 120.1
C32 C33 C34 . 119.4(4)
C32 C33 H33 . 120.3
C34 C33 H33 . 120.3
N6 C34 C33 . 122.9(3)
N6 C34 H34 . 118.6
C33 C34 H34 . 118.6
N6 C35 C31 . 122.5(3)
N6 C35 C36 . 117.4(3)
C31 C35 C36 . 120.0(3)
N5 C36 C28 . 123.2(3)
N5 C36 C35 . 116.9(3)
C28 C36 C35 . 119.8(3)
O1 C41 O2 . 124.9(4)
O1 C41 C42 . 116.9(4)
O2 C41 C42 . 118.2(4)
C43 C42 C41 . 122.1(4)
C43 C42 H42 . 118.9
C41 C42 H42 . 118.9
C42 C43 C44 . 124.7(4)
C42 C43 H43 . 117.7
C44 C43 H43 . 117.7
O4 C44 O3 . 121.9(4)
O4 C44 C43 . 123.4(3)
O3 C44 C43 . 114.7(4)
O12 C51 O11 . 123.7(4)
O12 C51 C52B . 140.7(8)
O11 C51 C52B . 95.6(7)
O12 C51 C52A . 105.9(7)
O11 C51 C52A . 130.4(7)
C52A C52A C51 2_566 113(3)
C52A C52A H52A 2_566 112
C51 C52A H52A . 134.4
C52B C52B C51 2_566 116(2)
C52B C52B H52B 2_566 114
C51 C52B H52B . 130.7
O14 C53 O13 . 122.8(4)
O14 C53 C54 . 129.3(4)
O13 C53 C54 . 107.9(4)
C54 C54 C53 2_665 122.2(7)
C54 C54 H54 2_665 118.9
C53 C54 H54 . 118.9
O16 C55 O15 . 124.7(4)
O16 C55 C56 . 123.1(4)
O15 C55 C56 . 112.1(3)
C56 C56 C55 2_666 124.2(5)
C56 C56 H56 2_666 117.9
C55 C56 H56 . 117.9
O17 C61 O18 . 123.3(4)
O17 C61 C62B . 104.5(9)
O18 C61 C62B . 132.1(9)
O17 C61 C62A . 137.6(7)
O18 C61 C62A . 99.0(7)
C62A C62A C61 2_655 116(2)
C62A C62A H62A 2_655 116
C61 C62A H62A . 127.0
C62B C62B C61 2_655 119(2)
C62B C62B H62B 2_655 114
C61 C62B H62B . 126.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N5 . 2.078(2) y
Co N3 . 2.084(2) y
Co N6 . 2.086(3) y
Co N4 . 2.097(3) y
Co N1 . 2.101(2) y
Co N2 . 2.111(2) y
O1 C41 . 1.242(4) y
O2 C41 . 1.255(4) y
O3 C44 . 1.272(4) y
O3 H03 . 0.858 ?
O4 C44 . 1.217(4) y
O11 C51 . 1.277(6) y
O11 H011 . 0.877 ?
O12 C51 . 1.188(6) y
O13 C53 . 1.295(5) y
O13 H013 . 0.937 ?
O14 C53 . 1.176(4) y
O15 C55 . 1.307(4) y
O15 H015 . 0.872 ?
O16 C55 . 1.188(4) y
O17 C61 . 1.207(6) y
O18 C61 . 1.248(5) y
O21 H211 . 1.000 ?
O21 H212 . 0.948 ?
O22 H221 . 0.991 ?
O22 H222 . 0.987 ?
O23 H231 . 0.942 ?
O23 H232 . 0.895 ?
O24 H241 . 0.933 ?
O24 H242 . 0.844 ?
N1 C1 . 1.328(4) ?
N1 C12 . 1.370(4) ?
N2 C10 . 1.332(4) ?
N2 C11 . 1.370(4) ?
N3 C13 . 1.330(4) ?
N3 C24 . 1.364(4) ?
N4 C22 . 1.319(4) ?
N4 C23 . 1.381(4) ?
N5 C25 . 1.324(4) ?
N5 C36 . 1.362(4) ?
N6 C34 . 1.326(4) ?
N6 C35 . 1.349(4) ?
C1 C2 . 1.402(4) ?
C1 H1 . 0.930 ?
C2 C3 . 1.354(5) ?
C2 H2 . 0.930 ?
C3 C4 . 1.402(4) ?
C3 H3 . 0.930 ?
C4 C12 . 1.389(4) ?
C4 C5 . 1.442(5) ?
C5 C6 . 1.351(5) ?
C5 H5 . 0.930 ?
C6 C7 . 1.436(4) ?
C6 H6 . 0.930 ?
C7 C11 . 1.387(4) ?
C7 C8 . 1.409(4) ?
C8 C9 . 1.345(5) ?
C8 H8 . 0.930 ?
C9 C10 . 1.394(4) ?
C9 H9 . 0.930 ?
C10 H10 . 0.930 ?
C11 C12 . 1.432(4) ?
C13 C14 . 1.383(4) ?
C13 H13 . 0.930 ?
C14 C15 . 1.358(4) ?
C14 H14 . 0.930 ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.930 ?
C16 C24 . 1.417(4) ?
C16 C17 . 1.429(5) ?
C17 C18 . 1.375(5) ?
C17 H17 . 0.930 ?
C18 C19 . 1.399(4) ?
C18 H18 . 0.930 ?
C19 C23 . 1.394(4) ?
C19 C20 . 1.422(5) ?
C20 C21 . 1.355(5) ?
C20 H20 . 0.930 ?
C21 C22 . 1.392(4) ?
C21 H21 . 0.930 ?
C22 H22 . 0.930 ?
C23 C24 . 1.414(4) ?
C25 C26 . 1.405(4) ?
C25 H25 . 0.930 ?
C26 C27 . 1.353(5) ?
C26 H26 . 0.930 ?
C27 C28 . 1.403(5) ?
C27 H27 . 0.930 ?
C28 C36 . 1.406(4) ?
C28 C29 . 1.428(5) ?
C29 C30 . 1.343(5) ?
C29 H29 . 0.930 ?
C30 C31 . 1.428(5) ?
C30 H30 . 0.930 ?
C31 C32 . 1.396(5) ?
C31 C35 . 1.403(4) ?
C32 C33 . 1.348(5) ?
C32 H32 . 0.930 ?
C33 C34 . 1.392(5) ?
C33 H33 . 0.930 ?
C34 H34 . 0.930 ?
C35 C36 . 1.434(4) ?
C41 C42 . 1.518(5) ?
C42 C43 . 1.276(5) ?
C42 H42 . 0.930 ?
C43 C44 . 1.514(5) ?
C43 H43 . 0.930 ?
C51 C52B . 1.534(18) ?
C51 C52A . 1.59(2) ?
C52A C52A 2_566 1.21(2) ?
C52A H52A . 0.90 ?
C52B C52B 2_566 1.32(2) ?
C52B H52B . 0.88 ?
C53 C54 . 1.539(6) ?
C54 C54 2_665 1.135(7) ?
C54 H54 . 0.930 ?
C55 C56 . 1.486(5) ?
C56 C56 2_666 1.302(7) ?
C56 H56 . 0.930 ?
C61 C62B . 1.492(16) ?
C61 C62A . 1.56(3) ?
C62A C62A 2_655 1.25(3) ?
C62A H62A . 0.841 ?
C62B C62B 2_655 1.36(3) ?
C62B H62B . 0.839 ?
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
_geom_hbond_publ_flag
O3 H03 O18 1_565 0.86 1.69 2.457(4) 147 y
O13 H013 O17 . 0.94 1.67 2.537(5) 152 y
O15 H015 O1 . 0.87 1.89 2.488(4) 124 y
O11 H011 O4 2_676 0.88 1.87 2.642(5) 146 y
O21 H211 O2 . 1.00 2.01 2.962(5) 158 y
O21 H212 O22 2_665 0.95 1.98 2.847(5) 151 y
O22 H221 O14 . 0.99 1.89 2.863(6) 167 y
O22 H222 O23 1_655 0.99 1.92 2.822(5) 151 y
O23 H231 O24 . 0.94 2.09 2.860(5) 138 y
O23 H232 O2 . 0.90 2.07 2.874(5) 149 y
O24 H241 O12 2_566 0.93 2.07 2.990(5) 171 y
O24 H242 O16 . 0.84 2.34 3.168(5) 167 y
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_4
_geom_torsion
N3 Co N1 C1 . -3.1(3)
N6 Co N1 C1 . 91.6(3)
N4 Co N1 C1 . -82.7(3)
N2 Co N1 C1 . -178.9(3)
N3 Co N1 C12 . 163.4(2)
N6 Co N1 C12 . -102.0(2)
N4 Co N1 C12 . 83.8(2)
N2 Co N1 C12 . -12.44(19)
N5 Co N2 C10 . 7.2(3)
N6 Co N2 C10 . -72.7(3)
N4 Co N2 C10 . 100.0(3)
N1 Co N2 C10 . -173.0(3)
N5 Co N2 C11 . -169.4(2)
N6 Co N2 C11 . 110.7(2)
N4 Co N2 C11 . -76.6(2)
N1 Co N2 C11 . 10.41(19)
N5 Co N3 C13 . -90.1(3)
N6 Co N3 C13 . -10.0(3)
N4 Co N3 C13 . 178.0(3)
N1 Co N3 C13 . 90.8(3)
N5 Co N3 C24 . 85.8(2)
N6 Co N3 C24 . 165.9(2)
N4 Co N3 C24 . -6.04(19)
N1 Co N3 C24 . -93.3(2)
N5 Co N4 C22 . 88.6(3)
N3 Co N4 C22 . -177.3(3)
N6 Co N4 C22 . 131.7(5)
N1 Co N4 C22 . -81.8(3)
N2 Co N4 C22 . -2.9(3)
N5 Co N4 C23 . -87.6(2)
N3 Co N4 C23 . 6.52(18)
N6 Co N4 C23 . -44.4(6)
N1 Co N4 C23 . 102.1(2)
N2 Co N4 C23 . -179.07(19)
N3 Co N5 C25 . -86.3(3)
N6 Co N5 C25 . -179.2(3)
N4 Co N5 C25 . -6.4(3)
N2 Co N5 C25 . 89.5(3)
N3 Co N5 C36 . 98.9(2)
N6 Co N5 C36 . 6.0(2)
N4 Co N5 C36 . 178.8(2)
N2 Co N5 C36 . -85.3(2)
N5 Co N6 C34 . 177.1(3)
N3 Co N6 C34 . 83.2(3)
N4 Co N6 C34 . 133.2(5)
N1 Co N6 C34 . -12.7(3)
N2 Co N6 C34 . -91.9(3)
N5 Co N6 C35 . -6.62(19)
N3 Co N6 C35 . -100.5(2)
N4 Co N6 C35 . -50.6(6)
N1 Co N6 C35 . 163.57(19)
N2 Co N6 C35 . 84.3(2)
C12 N1 C1 C2 . -1.9(5)
Co N1 C1 C2 . 164.0(2)
N1 C1 C2 C3 . 1.3(5)
C1 C2 C3 C4 . 0.5(5)
C2 C3 C4 C12 . -1.6(5)
C2 C3 C4 C5 . 177.7(3)
C12 C4 C5 C6 . 2.1(5)
C3 C4 C5 C6 . -177.1(3)
C4 C5 C6 C7 . -1.9(6)
C5 C6 C7 C11 . -2.0(5)
C5 C6 C7 C8 . 179.9(3)
C11 C7 C8 C9 . 0.2(5)
C6 C7 C8 C9 . 178.4(3)
C7 C8 C9 C10 . -2.1(5)
C11 N2 C10 C9 . 0.4(5)
Co N2 C10 C9 . -176.0(2)
C8 C9 C10 N2 . 1.8(5)
C10 N2 C11 C7 . -2.4(4)
Co N2 C11 C7 . 174.7(2)
C10 N2 C11 C12 . 176.0(3)
Co N2 C11 C12 . -7.0(3)
C8 C7 C11 N2 . 2.1(5)
C6 C7 C11 N2 . -176.1(3)
C8 C7 C11 C12 . -176.2(3)
C6 C7 C11 C12 . 5.6(5)
C1 N1 C12 C4 . 0.7(4)
Co N1 C12 C4 . -167.4(2)
C1 N1 C12 C11 . -179.1(3)
Co N1 C12 C11 . 12.8(3)
C3 C4 C12 N1 . 1.0(5)
C5 C4 C12 N1 . -178.4(3)
C3 C4 C12 C11 . -179.2(3)
C5 C4 C12 C11 . 1.5(5)
N2 C11 C12 N1 . -3.9(4)
C7 C11 C12 N1 . 174.5(3)
N2 C11 C12 C4 . 176.2(3)
C7 C11 C12 C4 . -5.4(5)
C24 N3 C13 C14 . -0.1(4)
Co N3 C13 C14 . 175.7(2)
N3 C13 C14 C15 . -0.9(5)
C13 C14 C15 C16 . 0.1(5)
C14 C15 C16 C24 . 1.4(5)
C14 C15 C16 C17 . 179.1(3)
C15 C16 C17 C18 . -176.6(3)
C24 C16 C17 C18 . 1.1(5)
C16 C17 C18 C19 . -0.9(5)
C17 C18 C19 C23 . -0.5(5)
C17 C18 C19 C20 . 177.2(3)
C23 C19 C20 C21 . -1.2(5)
C18 C19 C20 C21 . -179.0(3)
C19 C20 C21 C22 . -0.3(5)
C23 N4 C22 C21 . -1.1(5)
Co N4 C22 C21 . -177.1(2)
C20 C21 C22 N4 . 1.5(5)
C22 N4 C23 C19 . -0.5(4)
Co N4 C23 C19 . 176.1(2)
C22 N4 C23 C24 . 177.2(3)
Co N4 C23 C24 . -6.1(3)
C18 C19 C23 N4 . 179.6(3)
C20 C19 C23 N4 . 1.7(4)
C18 C19 C23 C24 . 1.9(5)
C20 C19 C23 C24 . -176.0(3)
C13 N3 C24 C23 . -178.8(2)
Co N3 C24 C23 . 4.8(3)
C13 N3 C24 C16 . 1.7(4)
Co N3 C24 C16 . -174.7(2)
N4 C23 C24 N3 . 0.9(4)
C19 C23 C24 N3 . 178.8(3)
N4 C23 C24 C16 . -179.5(2)
C19 C23 C24 C16 . -1.7(4)
C15 C16 C24 N3 . -2.4(4)
C17 C16 C24 N3 . 179.7(3)
C15 C16 C24 C23 . 178.1(3)
C17 C16 C24 C23 . 0.3(4)
C36 N5 C25 C26 . -0.4(5)
Co N5 C25 C26 . -175.0(2)
N5 C25 C26 C27 . 1.8(5)
C25 C26 C27 C28 . -1.9(5)
C26 C27 C28 C36 . 0.6(5)
C26 C27 C28 C29 . -179.1(3)
C27 C28 C29 C30 . 178.3(4)
C36 C28 C29 C30 . -1.4(5)
C28 C29 C30 C31 . 0.9(6)
C29 C30 C31 C32 . -179.6(4)
C29 C30 C31 C35 . 1.3(5)
C35 C31 C32 C33 . -1.7(5)
C30 C31 C32 C33 . 179.3(3)
C31 C32 C33 C34 . 1.5(5)
C35 N6 C34 C33 . -0.2(5)
Co N6 C34 C33 . 175.9(2)
C32 C33 C34 N6 . -0.5(5)
C34 N6 C35 C31 . -0.1(4)
Co N6 C35 C31 . -176.8(2)
C34 N6 C35 C36 . -176.9(3)
Co N6 C35 C36 . 6.3(3)
C32 C31 C35 N6 . 1.0(5)
C30 C31 C35 N6 . -179.9(3)
C32 C31 C35 C36 . 177.8(3)
C30 C31 C35 C36 . -3.1(5)
C25 N5 C36 C28 . -0.9(4)
Co N5 C36 C28 . 174.6(2)
C25 N5 C36 C35 . -180.0(3)
Co N5 C36 C35 . -4.5(3)
C27 C28 C36 N5 . 0.8(5)
C29 C28 C36 N5 . -179.5(3)
C27 C28 C36 C35 . 179.9(3)
C29 C28 C36 C35 . -0.4(5)
N6 C35 C36 N5 . -1.3(4)
C31 C35 C36 N5 . -178.2(3)
N6 C35 C36 C28 . 179.6(3)
C31 C35 C36 C28 . 2.6(5)
O1 C41 C42 C43 . 149.4(4)
O2 C41 C42 C43 . -29.2(5)
C41 C42 C43 C44 . -177.8(3)
C42 C43 C44 O4 . -14.0(6)
C42 C43 C44 O3 . 167.8(4)
O12 C51 C52A C52A 2_566 -172.8(10)
O11 C51 C52A C52A 2_566 8.9(14)
O12 C51 C52B C52B 2_566 4.6(18)
O11 C51 C52B C52B 2_566 -177.6(11)
O14 C53 C54 C54 2_665 1.7(9)
O13 C53 C54 C54 2_665 -179.2(6)
O16 C55 C56 C56 2_666 -1.4(8)
O15 C55 C56 C56 2_666 177.9(5)
O17 C61 C62A C62A 2_655 27(2)
O18 C61 C62A C62A 2_655 -153.7(16)
O17 C61 C62B C62B 2_655 167.4(16)
O18 C61 C62B C62B 2_655 -9(2)
