#------------------------------------------------------------------------------
#$Date: 2018-08-12 04:37:52 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/23/7002369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002369
loop_
_publ_author_name
'Amoroso, Angelo J.'
'Edwards, Peter G.'
'Howard, Sian T.'
'Kariuki, Benson M.'
'Knight, James C.'
'Ooi, Liling'
'Malik, K. M. Abdul'
'Stratford, Lisa'
'Al-Sudani, A.-R. H.'
_publ_section_title
;
 The synthesis and coordination chemistry of a tris-8-aminoquinoline
 tripodal ligand
;
_journal_coden_ASTM              DTARAF
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8356
_journal_page_last               8362
_journal_paper_doi               10.1039/b909122j
_journal_year                    2009
_chemical_formula_moiety         '4(C33 H30 Co N7), 2(C4 H10 O), C4 H10 O'
_chemical_formula_sum            'C144 H150 Co4 N28 O3'
_chemical_formula_weight         2556.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.174(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   22.726(5)
_cell_length_b                   13.120(5)
_cell_length_c                   24.291(5)
_cell_measurement_reflns_used    26904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6881(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Dirdif-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_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  0.1517
_diffrn_reflns_av_sigmaI/netI    0.1594
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44726
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0877
_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)+(0.1538P)²+8.0367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2939
_reflns_number_gt                3934
_reflns_number_total             7810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B909122J.txt
_cod_data_source_block           pge0301
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.5531(2) 0.3964(4) 0.9902(2) 0.0270(12) Uani 1 1 d . . .
H1 H 0.5229 0.3459 0.9734 0.032 Uiso 1 1 calc R . .
C2 C 0.5497(3) 0.4903(4) 0.9624(3) 0.0312(13) Uani 1 1 d . . .
H2 H 0.5177 0.5027 0.9271 0.037 Uiso 1 1 calc R . .
C3 C 0.5926(3) 0.5646(4) 0.9862(3) 0.0326(14) Uani 1 1 d . . .
H3 H 0.5909 0.6281 0.9669 0.039 Uiso 1 1 calc R . .
C4 C 0.6392(2) 0.5470(4) 1.0392(3) 0.0287(13) Uani 1 1 d . . .
C5 C 0.6400(2) 0.4497(4) 1.0635(2) 0.0239(12) Uani 1 1 d . . .
C6 C 0.6840(3) 0.6197(4) 1.0674(3) 0.0330(14) Uani 1 1 d . . .
H6 H 0.6839 0.6863 1.0520 0.040 Uiso 1 1 calc R . .
C7 C 0.7290(3) 0.5900(4) 1.1193(3) 0.0335(14) Uani 1 1 d . . .
H7 H 0.7593 0.6385 1.1391 0.040 Uiso 1 1 calc R . .
C8 C 0.7312(3) 0.4930(4) 1.1431(3) 0.0311(13) Uani 1 1 d . . .
H8 H 0.7622 0.4772 1.1785 0.037 Uiso 1 1 calc R . .
C9 C 0.6882(2) 0.4187(4) 1.1154(2) 0.0240(12) Uani 1 1 d . . .
C10 C 0.7325(3) 0.2812(4) 1.1817(2) 0.0298(13) Uani 1 1 d . . .
H10A H 0.7724 0.3141 1.1839 0.036 Uiso 1 1 calc R . .
H10B H 0.7373 0.2071 1.1766 0.036 Uiso 1 1 calc R . .
C11 C 0.7200(3) 0.2980(5) 1.2391(2) 0.0335(14) Uani 1 1 d . . .
H11A H 0.7566 0.2737 1.2705 0.040 Uiso 1 1 calc R . .
H11B H 0.7167 0.3723 1.2444 0.040 Uiso 1 1 calc R . .
C12 C 0.6105(3) 0.3118(5) 1.2391(3) 0.0352(14) Uani 1 1 d . . .
H12A H 0.6202 0.3633 1.2704 0.042 Uiso 1 1 calc R . .
H12B H 0.5776 0.2671 1.2445 0.042 Uiso 1 1 calc R . .
C13 C 0.5841(3) 0.3677(4) 1.1809(2) 0.0276(13) Uani 1 1 d . . .
H13A H 0.5489 0.4106 1.1829 0.033 Uiso 1 1 calc R . .
H13B H 0.6164 0.4139 1.1758 0.033 Uiso 1 1 calc R . .
C14 C 0.5043(2) 0.2655(4) 1.1154(2) 0.0245(12) Uani 1 1 d . . .
C15 C 0.4587(3) 0.2795(4) 1.1430(3) 0.0311(14) Uani 1 1 d . . .
H15 H 0.4683 0.3173 1.1780 0.037 Uiso 1 1 calc R . .
C16 C 0.3996(3) 0.2380(4) 1.1191(3) 0.0329(14) Uani 1 1 d . . .
H16 H 0.3703 0.2475 1.1392 0.040 Uiso 1 1 calc R . .
C17 C 0.3815(3) 0.1836(4) 1.0674(3) 0.0319(14) Uani 1 1 d . . .
H17 H 0.3402 0.1595 1.0516 0.038 Uiso 1 1 calc R . .
C18 C 0.4268(3) 0.1650(4) 1.0386(2) 0.0288(13) Uani 1 1 d . . .
C19 C 0.4868(2) 0.2037(4) 1.0633(2) 0.0241(12) Uani 1 1 d . . .
C20 C 0.4146(3) 0.1132(4) 0.9860(3) 0.0314(14) Uani 1 1 d . . .
H20 H 0.3741 0.0883 0.9669 0.038 Uiso 1 1 calc R . .
C21 C 0.4609(3) 0.0985(4) 0.9619(3) 0.0329(14) Uani 1 1 d . . .
H21 H 0.4529 0.0629 0.9262 0.039 Uiso 1 1 calc R . .
C22 C 0.5202(2) 0.1363(4) 0.9904(2) 0.0269(13) Uani 1 1 d . . .
H22 H 0.5525 0.1242 0.9740 0.032 Uiso 1 1 calc R . .
C23 C 0.6665(2) 0.2174(4) 0.9902(2) 0.0276(13) Uani 1 1 d . . .
H23 H 0.6481 0.2798 0.9736 0.033 Uiso 1 1 calc R . .
C24 C 0.7011(3) 0.1613(4) 0.9622(3) 0.0337(14) Uani 1 1 d . . .
H24 H 0.7050 0.1853 0.9266 0.040 Uiso 1 1 calc R . .
C25 C 0.7293(3) 0.0721(4) 0.9856(2) 0.0312(13) Uani 1 1 d . . .
H25 H 0.7527 0.0342 0.9663 0.037 Uiso 1 1 calc R . .
C26 C 0.7234(2) 0.0368(4) 1.0387(3) 0.0275(13) Uani 1 1 d . . .
C27 C 0.6864(2) 0.0965(4) 1.0639(2) 0.0234(12) Uani 1 1 d . . .
C28 C 0.7513(3) -0.0528(4) 1.0669(3) 0.0348(14) Uani 1 1 d . . .
H28 H 0.7765 -0.0940 1.0512 0.042 Uiso 1 1 calc R . .
C29 C 0.7406(3) -0.0794(4) 1.1193(3) 0.0353(15) Uani 1 1 d . . .
H29 H 0.7602 -0.1387 1.1392 0.042 Uiso 1 1 calc R . .
C30 C 0.7026(2) -0.0231(4) 1.1435(3) 0.0315(13) Uani 1 1 d . . .
H30 H 0.6967 -0.0446 1.1787 0.038 Uiso 1 1 calc R . .
C31 C 0.6728(2) 0.0664(4) 1.1154(2) 0.0250(12) Uani 1 1 d . . .
C32 C 0.6147(3) 0.1022(4) 1.1811(2) 0.0288(13) Uani 1 1 d . . .
H32A H 0.6122 0.0270 1.1834 0.035 Uiso 1 1 calc R . .
H32B H 0.5728 0.1297 1.1758 0.035 Uiso 1 1 calc R . .
C33 C 0.6584(3) 0.1416(4) 1.2391(2) 0.0326(14) Uani 1 1 d . . .
H33A H 0.6434 0.1150 1.2704 0.039 Uiso 1 1 calc R . .
H33B H 0.6999 0.1117 1.2447 0.039 Uiso 1 1 calc R . .
N1 N 0.5972(2) 0.3756(3) 1.03920(19) 0.0227(10) Uani 1 1 d . . .
N2 N 0.68488(19) 0.3199(3) 1.13047(19) 0.0245(10) Uani 1 1 d . . .
N3 N 0.6656(2) 0.2499(3) 1.2464(2) 0.0291(10) Uani 1 1 d . . .
N4 N 0.5628(2) 0.3024(3) 1.13004(19) 0.0240(10) Uani 1 1 d . . .
N5 N 0.53269(19) 0.1882(3) 1.03901(19) 0.0236(10) Uani 1 1 d . . .
N6 N 0.65886(19) 0.1860(3) 1.03905(19) 0.0246(10) Uani 1 1 d . . .
N7 N 0.6322(2) 0.1277(3) 1.13037(19) 0.0234(10) Uani 1 1 d . . .
Co1 Co 0.61171(3) 0.24999(5) 1.08500(3) 0.0215(3) Uani 1 1 d . . .
O1 O 0.9021(7) 0.1590(12) 0.2479(8) 0.112(5) Uiso 0.50 1 d P . .
O2 O 0.5000 0.9444(17) 0.2500 0.115(7) Uiso 0.50 2 d SP . .
C34 C 0.5598(9) 0.9483(15) 0.3448(9) 0.088(6) Uiso 0.50 1 d P . .
H34A H 0.5853 0.9959 0.3735 0.132 Uiso 0.50 1 calc PR . .
H34B H 0.5853 0.8908 0.3401 0.132 Uiso 0.50 1 calc PR . .
H34C H 0.5259 0.9231 0.3581 0.132 Uiso 0.50 1 calc PR . .
C35 C 0.8890(10) 0.0987(18) 0.1581(11) 0.109(7) Uiso 0.50 1 d P . .
H35A H 0.8606 0.0535 0.1299 0.164 Uiso 0.50 1 calc PR . .
H35B H 0.9312 0.0715 0.1681 0.164 Uiso 0.50 1 calc PR . .
H35C H 0.8878 0.1668 0.1412 0.164 Uiso 0.50 1 calc PR . .
C36 C 0.5402(8) 0.9884(14) 0.3023(8) 0.078(5) Uiso 0.50 1 d P . .
H36A H 0.5762 1.0153 0.2923 0.093 Uiso 0.50 1 calc PR . .
H36B H 0.5179 1.0486 0.3104 0.093 Uiso 0.50 1 calc PR . .
C37 C 0.8749(9) 0.1034(16) 0.1971(9) 0.085(6) Uiso 0.50 1 d P . .
H37A H 0.8740 0.0320 0.2100 0.103 Uiso 0.50 1 calc PR . .
H37B H 0.8312 0.1260 0.1834 0.103 Uiso 0.50 1 calc PR . .
C38 C 0.8891(8) 0.1660(15) 0.3030(9) 0.079(5) Uiso 0.50 1 d P . .
H38A H 0.8531 0.2124 0.2953 0.095 Uiso 0.50 1 calc PR . .
H38B H 0.8735 0.0977 0.3088 0.095 Uiso 0.50 1 calc PR . .
C39 C 0.9197(9) 0.1884(16) 0.3461(10) 0.093(6) Uiso 0.50 1 d P . .
H39A H 0.8968 0.1847 0.3742 0.140 Uiso 0.50 1 calc PR . .
H39B H 0.9343 0.2583 0.3445 0.140 Uiso 0.50 1 calc PR . .
H39C H 0.9553 0.1421 0.3580 0.140 Uiso 0.50 1 calc PR . .
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'
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'
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
N1 C1 C2 122.0(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 C6 119.9(5) . . ?
C3 C4 C6 123.8(5) . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 C9 114.7(4) . . ?
C4 C5 C9 122.0(5) . . ?
C4 C6 C7 117.5(5) . . ?
C4 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C8 C7 C6 123.1(5) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 120.6(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N2 C9 C8 128.8(5) . . ?
N2 C9 C5 114.5(5) . . ?
C8 C9 C5 116.7(5) . . ?
N2 C10 C11 115.4(5) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N3 C11 C10 117.3(5) . . ?
N3 C11 H11A 108.0 . . ?
C10 C11 H11A 108.0 . . ?
N3 C11 H11B 108.0 . . ?
C10 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
N3 C12 C13 116.9(5) . . ?
N3 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
N3 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
N4 C13 C12 115.4(4) . . ?
N4 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
N4 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C15 129.5(5) . . ?
N4 C14 C19 114.1(5) . . ?
C15 C14 C19 116.4(5) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 123.4(5) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 118.2(5) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C20 C18 C19 117.2(5) . . ?
C20 C18 C17 124.1(5) . . ?
C19 C18 C17 118.7(5) . . ?
N5 C19 C18 122.3(5) . . ?
N5 C19 C14 114.9(5) . . ?
C18 C19 C14 122.8(5) . . ?
C21 C20 C18 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N5 C22 C21 122.2(5) . . ?
N5 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N6 C23 C24 121.7(5) . . ?
N6 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C28 C26 C25 124.1(5) . . ?
C28 C26 C27 119.2(5) . . ?
C25 C26 C27 116.7(5) . . ?
N6 C27 C26 122.0(5) . . ?
N6 C27 C31 115.2(5) . . ?
C26 C27 C31 122.8(5) . . ?
C26 C28 C29 117.8(5) . . ?
C26 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 123.4(5) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C30 C31 120.0(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N7 C31 C30 128.6(5) . . ?
N7 C31 C27 114.9(5) . . ?
C30 C31 C27 116.6(5) . . ?
N7 C32 C33 115.6(4) . . ?
N7 C32 H32A 108.4 . . ?
C33 C32 H32A 108.4 . . ?
N7 C32 H32B 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
N3 C33 C32 117.6(5) . . ?
N3 C33 H33A 107.9 . . ?
C32 C33 H33A 107.9 . . ?
N3 C33 H33B 107.9 . . ?
C32 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Co1 129.1(4) . . ?
C5 N1 Co1 112.4(3) . . ?
C9 N2 C10 118.3(4) . . ?
C9 N2 Co1 114.3(3) . . ?
C10 N2 Co1 127.0(4) . . ?
C33 N3 C11 119.1(5) . . ?
C33 N3 C12 118.4(5) . . ?
C11 N3 C12 118.5(4) . . ?
C14 N4 C13 118.1(4) . . ?
C14 N4 Co1 114.8(3) . . ?
C13 N4 Co1 126.7(3) . . ?
C22 N5 C19 119.0(5) . . ?
C22 N5 Co1 128.7(4) . . ?
C19 N5 Co1 112.3(3) . . ?
C23 N6 C27 119.5(5) . . ?
C23 N6 Co1 128.9(4) . . ?
C27 N6 Co1 111.7(3) . . ?
C31 N7 C32 118.8(4) . . ?
C31 N7 Co1 113.9(3) . . ?
C32 N7 Co1 126.9(4) . . ?
N4 Co1 N2 93.04(18) . . ?
N4 Co1 N7 92.98(18) . . ?
N2 Co1 N7 93.32(18) . . ?
N4 Co1 N1 89.85(18) . . ?
N2 Co1 N1 83.50(19) . . ?
N7 Co1 N1 175.86(18) . . ?
N4 Co1 N6 175.55(18) . . ?
N2 Co1 N6 90.18(18) . . ?
N7 Co1 N6 83.76(18) . . ?
N1 Co1 N6 93.58(18) . . ?
N4 Co1 N5 83.25(18) . . ?
N2 Co1 N5 175.27(17) . . ?
N7 Co1 N5 89.81(18) . . ?
N1 Co1 N5 93.53(18) . . ?
N6 Co1 N5 93.69(18) . . ?
C37 O1 C38 132.9(16) . . ?
C36 O2 C36 133(2) . 2_655 ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 O2 126(2) . . ?
C34 C36 H36A 105.8 . . ?
O2 C36 H36A 105.8 . . ?
C34 C36 H36B 105.8 . . ?
O2 C36 H36B 105.8 . . ?
H36A C36 H36B 106.2 . . ?
C35 C37 O1 129(2) . . ?
C35 C37 H37A 105.1 . . ?
O1 C37 H37A 105.1 . . ?
C35 C37 H37B 105.1 . . ?
O1 C37 H37B 105.1 . . ?
H37A C37 H37B 105.9 . . ?
C39 C38 O1 130(2) . . ?
C39 C38 H38A 104.8 . . ?
O1 C38 H38A 104.8 . . ?
C39 C38 H38B 104.8 . . ?
O1 C38 H38B 104.8 . . ?
H38A C38 H38B 105.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
C1 N1 1.324(7) . ?
C1 C2 1.394(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(7) . ?
C4 C6 1.408(8) . ?
C5 N1 1.371(7) . ?
C5 C9 1.447(7) . ?
C6 C7 1.409(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 H8 0.9500 . ?
C9 N2 1.355(7) . ?
C10 N2 1.462(7) . ?
C10 C11 1.522(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.448(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.457(7) . ?
C12 C13 1.538(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N4 1.457(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.353(7) . ?
C14 C15 1.409(8) . ?
C14 C19 1.452(8) . ?
C15 C16 1.397(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.436(8) . ?
C17 H17 0.9500 . ?
C18 C20 1.397(8) . ?
C18 C19 1.401(7) . ?
C19 N5 1.364(7) . ?
C20 C21 1.369(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(7) . ?
C21 H21 0.9500 . ?
C22 N5 1.315(7) . ?
C22 H22 0.9500 . ?
C23 N6 1.317(7) . ?
C23 C24 1.398(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.417(8) . ?
C25 H25 0.9500 . ?
C26 C28 1.407(8) . ?
C26 C27 1.421(7) . ?
C27 N6 1.378(7) . ?
C27 C31 1.433(7) . ?
C28 C29 1.414(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.419(8) . ?
C30 H30 0.9500 . ?
C31 N7 1.357(7) . ?
C32 N7 1.446(7) . ?
C32 C33 1.538(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.435(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N1 Co1 1.958(4) . ?
N2 Co1 1.918(4) . ?
N4 Co1 1.915(4) . ?
N5 Co1 1.969(4) . ?
N6 Co1 1.961(4) . ?
N7 Co1 1.920(4) . ?
O1 C37 1.40(2) . ?
O1 C38 1.46(2) . ?
O2 C36 1.434(19) . ?
O2 C36 1.434(19) 2_655 ?
C34 C36 1.12(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.09(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.10(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
