#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/12/4511260.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_4511260
loop_
_publ_author_name
'Mistri, Soumen'
'Zangrando, Ennio'
'Figuerola, Albert'
'Adhikary, Amit'
'Konar, Sanjit'
'Cano, Joan'
'Manna, Subal Chandra'
_publ_section_title
;
 Syntheses, Crystal Structures, and Magnetic Properties of Metal--Organic
 Hybrid Materials of Mn(II)/Co(II): Three-Fold Interpenetrated
 α-Polonium-like Network in One of Them
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3276
_journal_paper_doi               10.1021/cg500162x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 H21 Co N2 O4, 0.5(H2 O)'
_chemical_formula_sum            'C24 H21 Co N2 O4.5'
_chemical_formula_weight         468.36
_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                97.966(10)
_cell_angle_beta                 96.212(11)
_cell_angle_gamma                98.244(13)
_cell_formula_units_Z            2
_cell_length_a                   9.7210(10)
_cell_length_b                   10.9804(18)
_cell_length_c                   11.479(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1190.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'π and 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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16898
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1077P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                2886
_reflns_number_total             4810
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg500162x_si_002.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
'Adding full bibliography for 4511258--4511260.cif.'
_cod_original_formula_sum        'C24 H21 Co N2 O4.50'
_cod_database_code               4511260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co Co 0.40233(6) 0.11669(4) 0.88896(5) 0.0450(2) Uani 1 1 d . . 1
O1 O 0.5175(3) -0.0126(2) 0.8380(3) 0.0607(8) Uani 1 1 d . A 1
O2 O 0.5659(3) -0.1667(2) 0.9328(3) 0.0582(8) Uani 1 1 d . . 1
O3 O 0.2740(4) 0.2594(3) 0.8616(4) 0.0763(10) Uani 1 1 d . B 1
O4 O 0.3158(4) 0.1382(4) 0.7091(3) 0.0799(10) Uani 1 1 d . C 1
C13 C 0.5362(4) -0.1219(4) 0.8413(4) 0.0479(10) Uani 1 1 d D A 1
C14 C 0.5255(5) -0.2040(4) 0.7241(4) 0.0630(13) Uani 1 1 d D A 1
H14 H 0.5177 -0.1679 0.6556 0.076 Uiso 1 1 calc R A 1
C15 C 0.5265(5) -0.3222(4) 0.7134(4) 0.0572(12) Uani 1 1 d D A 1
H15 H 0.5372 -0.3549 0.7837 0.069 Uiso 1 1 calc R A 1
C16 C 0.5129(5) -0.4119(4) 0.6027(4) 0.0540(11) Uani 1 1 d D A 1
C17 C 0.5053(6) -0.3757(4) 0.4918(4) 0.0735(15) Uani 1 1 d . . 1
H17 H 0.5090 -0.2918 0.4854 0.088 Uiso 1 1 calc R . 1
C18 C 0.5076(6) -0.5374(4) 0.6096(4) 0.0706(14) Uani 1 1 d . . 1
H18 H 0.5128 -0.5635 0.6834 0.085 Uiso 1 1 calc R . 1
C19 C 0.2607(6) 0.2260(6) 0.7529(6) 0.0794(16) Uani 1 1 d D . 1
C20 C 0.195(4) 0.324(2) 0.698(2) 0.125(11) Uani 0.50 1 d PD . 1
H20 H 0.2051 0.4043 0.7403 0.150 Uiso 0.50 1 d PR . 1
C21 C 0.120(2) 0.2934(17) 0.6002(14) 0.122(6) Uani 0.50 1 d PD . 1
H21 H 0.1021 0.2127 0.5583 0.146 Uiso 0.50 1 d PR . 1
C22 C 0.0538(15) 0.3919(12) 0.5421(11) 0.136(10) Uani 0.50 1 d PGD . 1
C23 C -0.0569(15) 0.3328(9) 0.4569(12) 0.152(9) Uani 0.50 1 d PG . 1
H23 H -0.0846 0.2470 0.4489 0.183 Uiso 0.50 1 d PR . 1
C24 C -0.1260(13) 0.4017(10) 0.3837(11) 0.139(9) Uani 0.50 1 d PG . 1
H24 H -0.2001 0.3622 0.3267 0.167 Uiso 0.50 1 d PR . 1
C25 C -0.0845(14) 0.5298(10) 0.3957(10) 0.096(6) Uani 0.50 1 d PG . 1
C26 C 0.0262(15) 0.5890(9) 0.4809(11) 0.108(6) Uani 0.50 1 d PG . 1
H26 H 0.0539 0.6747 0.4890 0.130 Uiso 0.50 1 d PR . 1
C27 C 0.0953(14) 0.5200(12) 0.5542(10) 0.142(10) Uani 0.50 1 d PG . 1
H27 H 0.1694 0.5596 0.6112 0.170 Uiso 0.50 1 d PR . 1
C28 C -0.1579(14) 0.6035(12) 0.3211(13) 0.078(4) Uani 0.50 1 d PD . 1
H28 H -0.1984 0.5645 0.2455 0.093 Uiso 0.50 1 d PR . 1
C29 C -0.172(3) 0.7184(15) 0.344(2) 0.085(6) Uani 0.50 1 d PD . 1
H29 H -0.1351 0.7627 0.4180 0.102 Uiso 0.50 1 d PR . 1
N1 N 0.5789(4) 0.2579(3) 0.8794(3) 0.0499(9) Uani 1 1 d . . 1
C1 C 0.6651(5) 0.2486(4) 0.7972(5) 0.0671(14) Uani 1 1 d . . 1
H1 H 0.6537 0.1746 0.7442 0.081 Uiso 1 1 calc R . 1
C2 C 0.7692(6) 0.3421(5) 0.7868(5) 0.0800(16) Uani 1 1 d . . 1
H2 H 0.8260 0.3310 0.7273 0.096 Uiso 1 1 calc R . 1
C3 C 0.7913(5) 0.4537(4) 0.8643(5) 0.0745(15) Uani 1 1 d . . 1
C4 C 0.7006(6) 0.4633(4) 0.9480(5) 0.0724(15) Uani 1 1 d . . 1
H4 H 0.7084 0.5365 1.0015 0.087 Uiso 1 1 calc R . 1
C5 C 0.5986(5) 0.3645(4) 0.9522(4) 0.0631(13) Uani 1 1 d . . 1
H5 H 0.5395 0.3733 1.0103 0.076 Uiso 1 1 calc R . 1
C6 C 0.9054(7) 0.5587(5) 0.8555(7) 0.115(2) Uani 1 1 d . . 1
H6A H 0.9884 0.5501 0.9067 0.138 Uiso 1 1 calc R . 1
H6B H 0.9278 0.5487 0.7748 0.138 Uiso 1 1 calc R . 1
C7 C 0.8778(6) 0.6809(5) 0.8848(8) 0.137(3) Uani 1 1 d . . 1
H7A H 0.8500 0.6896 0.9638 0.164 Uiso 1 1 calc R . 1
H7B H 0.7985 0.6915 0.8304 0.164 Uiso 1 1 calc R . 1
N2 N 1.2239(4) 0.9760(3) 0.8894(4) 0.0626(10) Uani 1 1 d D . 1
C8 C 0.9956(6) 0.7845(5) 0.8824(6) 0.0869(18) Uani 1 1 d D . 1
C9A C 1.0686(16) 0.7998(12) 0.7856(11) 0.114(5) Uani 0.506(8) 1 d PDU . 1
H9A H 1.0375 0.7485 0.7133 0.137 Uiso 0.506(8) 1 calc PR . 1
C10A C 1.1856(14) 0.8895(11) 0.7954(11) 0.097(4) Uani 0.506(8) 1 d PDU . 1
H10A H 1.2395 0.8890 0.7332 0.117 Uiso 0.506(8) 1 calc PR . 1
C11A C 1.1718(12) 0.9537(12) 0.9900(10) 0.071(3) Uani 0.506(8) 1 d PDU . 1
H11A H 1.2103 1.0040 1.0613 0.085 Uiso 0.506(8) 1 calc PR . 1
C12A C 1.0622(13) 0.8578(12) 0.9899(10) 0.079(4) Uani 0.506(8) 1 d PDU . 1
H12A H 1.0322 0.8416 1.0612 0.095 Uiso 0.506(8) 1 calc PR . 1
C9 C 0.9821(16) 0.8768(13) 0.8095(14) 0.121(5) Uani 0.494(8) 1 d PDU . 2
H9 H 0.8968 0.8801 0.7657 0.145 Uiso 0.494(8) 1 d PR . 2
C10 C 1.1013(14) 0.9682(13) 0.8137(13) 0.120(5) Uani 0.506(8) 1 d PDU . 2
H10 H 1.0952 1.0283 0.7645 0.144 Uiso 0.494(8) 1 d PR . 2
C11 C 1.2149(14) 0.8972(11) 0.9561(12) 0.075(4) Uani 0.494(8) 1 d PDU . 2
H11 H 1.2935 0.9010 1.0112 0.091 Uiso 0.494(8) 1 d PR . 2
C12 C 1.1103(14) 0.8018(12) 0.9551(13) 0.086(4) Uani 0.494(8) 1 d PDU . 2
H12 H 1.1232 0.7441 1.0058 0.103 Uiso 0.494(8) 1 d PR . 2
O1W O 0.3548(16) -0.0037(11) 0.4986(8) 0.176(5) Uani 0.50 1 d P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co O2 110.89(13) . 2_657
O1 Co N2 91.20(14) . 1_445
O2 Co N2 94.58(14) 2_657 1_445
O1 Co N1 88.53(13) . .
O2 Co N1 88.09(13) 2_657 .
N2 Co N1 177.23(14) 1_445 .
O1 Co O3 154.69(15) . .
O2 Co O3 93.56(14) 2_657 .
N2 Co O3 93.33(15) 1_445 .
N1 Co O3 85.76(13) . .
O1 Co O4 96.13(14) . .
O2 Co O4 152.70(14) 2_657 .
N2 Co O4 88.48(15) 1_445 .
N1 Co O4 88.81(14) . .
O3 Co O4 59.16(14) . .
O1 Co C19 125.6(2) . .
O2 Co C19 123.1(2) 2_657 .
N2 Co C19 91.16(18) 1_445 .
N1 Co C19 86.76(16) . .
O3 Co C19 29.53(16) . .
O4 Co C19 29.63(17) . .
C13 O1 Co 145.0(3) . .
C13 O2 Co 140.0(3) . 2_657
C19 O3 Co 90.5(3) . .
C19 O4 Co 89.1(3) . .
O2 C13 O1 125.6(4) . .
O2 C13 C14 118.1(4) . .
O1 C13 C14 116.3(4) . .
C15 C14 C13 123.3(4) . .
C15 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C14 C15 C16 127.7(5) . .
C14 C15 H15 116.1 . .
C16 C15 H15 116.1 . .
C17 C16 C18 118.4(4) . .
C17 C16 C15 122.6(4) . .
C18 C16 C15 119.0(4) . .
C18 C17 C16 120.8(4) 2_646 .
C18 C17 H17 119.6 2_646 .
C16 C17 H17 119.6 . .
C17 C18 C16 120.8(4) 2_646 .
C17 C18 H18 119.6 2_646 .
C16 C18 H18 119.6 . .
O3 C19 O4 121.2(5) . .
O3 C19 C20 106.0(13) . .
O4 C19 C20 131.8(15) . .
O3 C19 C29 126.3(11) . 2_566
O4 C19 C29 112.5(11) . 2_566
C20 C19 C29 23.1(12) . 2_566
O3 C19 Co 60.0(3) . .
O4 C19 Co 61.2(3) . .
C20 C19 Co 163.1(9) . .
C29 C19 Co 173.5(9) 2_566 .
C29 C20 C28 106(3) 2_566 2_566
C29 C20 C21 33.9(18) 2_566 .
C28 C20 C21 72.5(15) 2_566 .
C29 C20 C19 85(3) 2_566 .
C28 C20 C19 169(3) 2_566 .
C21 C20 C19 119(2) . .
C29 C20 H20 155.4 2_566 .
C28 C20 H20 49.0 2_566 .
C21 C20 H20 121.5 . .
C19 C20 H20 119.7 . .
C29 C21 C20 25.2(19) 2_566 .
C29 C21 C28 69.0(17) 2_566 2_566
C20 C21 C28 43.8(12) . 2_566
C29 C21 C22 145(2) 2_566 .
C20 C21 C22 119.6(19) . .
C28 C21 C22 75.9(12) 2_566 .
C29 C21 C25 115(2) 2_566 2_566
C20 C21 C25 89.9(16) . 2_566
C28 C21 C25 46.2(8) 2_566 2_566
C22 C21 C25 29.7(9) . 2_566
C29 C21 H21 98.9 2_566 .
C20 C21 H21 124.0 . .
C28 C21 H21 167.5 2_566 .
C22 C21 H21 116.4 . .
C25 C21 H21 146.1 2_566 .
C26 C22 C25 95(2) 2_566 2_566
C26 C22 C23 47.2(15) 2_566 .
C25 C22 C23 142.1(14) 2_566 .
C26 C22 C27 82.3(15) 2_566 .
C25 C22 C27 37.6(14) 2_566 .
C23 C22 C27 120.0 . .
C26 C22 C21 142(2) 2_566 .
C25 C22 C21 102.5(13) 2_566 .
C23 C22 C21 109.0(10) . .
C27 C22 C21 130.6(10) . .
C26 C22 C28 137(2) 2_566 2_566
C25 C22 C28 55.6(10) 2_566 2_566
C23 C22 C28 149.7(8) . 2_566
C27 C22 C28 87.7(8) . 2_566
C21 C22 C28 46.8(8) . 2_566
C26 C23 C24 89.8(10) 2_566 .
C26 C23 C22 37.9(12) 2_566 .
C24 C23 C22 120.0 . .
C26 C23 C27 53.5(8) 2_566 2_566
C24 C23 C27 36.3(7) . 2_566
C22 C23 C27 86.3(7) . 2_566
C26 C23 H23 142.4 2_566 .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C27 C23 H23 150.5 2_566 .
C27 C24 C23 90.2(10) 2_566 .
C27 C24 C25 37.6(12) 2_566 .
C23 C24 C25 120.0 . .
C27 C24 C26 53.8(10) 2_566 2_566
C23 C24 C26 36.4(7) . 2_566
C25 C24 C26 86.2(7) . 2_566
C27 C24 H24 142.1 2_566 .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C24 H24 150.6 2_566 .
C27 C25 C22 95.2(19) 2_566 2_566
C27 C25 C26 82.5(15) 2_566 .
C22 C25 C26 37.9(12) 2_566 .
C27 C25 C24 47.1(14) 2_566 .
C22 C25 C24 142.4(12) 2_566 .
C26 C25 C24 120.0 . .
C27 C25 C28 144(2) 2_566 .
C22 C25 C28 88.9(12) 2_566 .
C26 C25 C28 119.5(9) . .
C24 C25 C28 120.5(9) . .
C27 C25 C21 131.0(18) 2_566 2_566
C22 C25 C21 47.8(9) 2_566 2_566
C26 C25 C21 81.2(7) . 2_566
C24 C25 C21 153.7(8) . 2_566
C28 C25 C21 41.1(9) . 2_566
C22 C26 C23 95(2) 2_566 2_566
C22 C26 C27 144.5(16) 2_566 .
C23 C26 C27 90.2(17) 2_566 .
C22 C26 C25 47.2(13) 2_566 .
C23 C26 C25 142.1(18) 2_566 .
C27 C26 C25 120.0 . .
C22 C26 C27 64.0(15) 2_566 2_566
C23 C26 C27 140(3) 2_566 2_566
C27 C26 C27 90.1(7) . 2_566
C25 C26 C27 33.5(8) . 2_566
C22 C26 C24 135(2) 2_566 2_566
C23 C26 C24 53.8(10) 2_566 2_566
C27 C26 C24 36.4(10) . 2_566
C25 C26 C24 150.6(11) . 2_566
C27 C26 C24 117.2(14) 2_566 2_566
C22 C26 H26 82.3 2_566 .
C23 C26 H26 37.6 2_566 .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 146.3 2_566 .
C24 C26 H26 86.2 2_566 .
C25 C27 C24 95(2) 2_566 2_566
C25 C27 C26 144.2(19) 2_566 .
C24 C27 C26 89.8(17) 2_566 .
C25 C27 C22 47.1(18) 2_566 .
C24 C27 C22 142.4(19) 2_566 .
C26 C27 C22 120.0 . .
C25 C27 C26 64.1(16) 2_566 2_566
C24 C27 C26 140(3) 2_566 2_566
C26 C27 C26 89.9(7) . 2_566
C22 C27 C26 33.7(7) . 2_566
C25 C27 C23 135(3) 2_566 2_566
C24 C27 C23 53.5(11) 2_566 2_566
C26 C27 C23 36.3(9) . 2_566
C22 C27 C23 150.5(10) . 2_566
C26 C27 C23 116.8(14) 2_566 2_566
C25 C27 H27 82.5 2_566 .
C24 C27 H27 37.9 2_566 .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C26 C27 H27 146.5 2_566 .
C23 C27 H27 86.3 2_566 .
C20 C28 C29 27.6(15) 2_566 .
C20 C28 C21 63.7(14) 2_566 2_566
C29 C28 C21 36.1(9) . 2_566
C20 C28 C25 156(2) 2_566 .
C29 C28 C25 128.8(16) . .
C21 C28 C25 92.7(14) 2_566 .
C20 C28 C22 121(2) 2_566 2_566
C29 C28 C22 93.4(13) . 2_566
C21 C28 C22 57.3(11) 2_566 2_566
C25 C28 C22 35.5(7) . 2_566
C20 C28 H28 86.3 2_566 .
C29 C28 H28 113.8 . .
C21 C28 H28 149.5 2_566 .
C25 C28 H28 117.4 . .
C22 C28 H28 152.6 2_566 .
C20 C29 C21 121(3) 2_566 2_566
C20 C29 C28 46(2) 2_566 .
C21 C29 C28 74.9(17) 2_566 .
C20 C29 C19 72(3) 2_566 2_566
C21 C29 C19 167(2) 2_566 2_566
C28 C29 C19 118.1(16) . 2_566
C20 C29 H29 163.3 2_566 .
C21 C29 H29 44.1 2_566 .
C28 C29 H29 118.3 . .
C19 C29 H29 123.4 2_566 .
C5 N1 C1 116.3(4) . .
C5 N1 Co 119.5(3) . .
C1 N1 Co 124.0(3) . .
N1 C1 C2 123.3(4) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 120.5(5) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 115.9(4) . .
C4 C3 C6 122.2(5) . .
C2 C3 C6 121.9(5) . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 124.3(4) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
C7 C6 C3 117.2(6) . .
C7 C6 H6A 108.0 . .
C3 C6 H6A 108.0 . .
C7 C6 H6B 108.0 . .
C3 C6 H6B 108.0 . .
H6A C6 H6B 107.2 . .
C6 C7 C8 116.5(6) . .
C6 C7 H7A 108.2 . .
C8 C7 H7A 108.2 . .
C6 C7 H7B 108.2 . .
C8 C7 H7B 108.2 . .
H7A C7 H7B 107.3 . .
C10A N2 C11A 116.9(8) . .
C10A N2 Co 118.6(6) . 1_665
C11A N2 Co 122.4(6) . 1_665
C9A C8 C12A 113.8(8) . .
C9A C8 C7 125.1(7) . .
C12A C8 C7 119.5(7) . .
C10A C9A C8 121.2(10) . .
C10A C9A H9A 119.4 . .
C8 C9A H9A 119.4 . .
N2 C10A C9A 122.5(10) . .
N2 C10A H10A 118.8 . .
C9A C10A H10A 118.8 . .
N2 C11A C12A 121.8(10) . .
N2 C11A H11A 119.1 . .
C12A C11A H11A 119.1 . .
N2 C11A H11 83.6 . .
C12A C11A H11 104.8 . .
H11A C11A H11 81.5 . .
C11A C12A C8 120.6(10) . .
C11A C12A H12A 119.7 . .
C8 C12A H12A 119.7 . .
C11A C12A H12 107.8 . .
C8 C12A H12 83.2 . .
H12A C12A H12 79.1 . .
C10 C9 H9 122.1 . .
C9 C10 H10 117.7 . .
C12 C11 H11 115.7 . .
C11 C12 H12 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 1.994(3) .
Co O2 2.021(3) 2_657
Co N2 2.152(4) 1_445
Co N1 2.165(3) .
Co O3 2.173(3) .
Co O4 2.201(3) .
Co C19 2.510(6) .
O1 C13 1.244(4) .
O2 C13 1.244(5) .
O2 Co 2.021(3) 2_657
O3 C19 1.238(7) .
O4 C19 1.241(7) .
C13 C14 1.497(6) .
C14 C15 1.288(6) .
C14 H14 0.9300 .
C15 C16 1.478(5) .
C15 H15 0.9300 .
C16 C17 1.383(6) .
C16 C18 1.385(6) .
C17 C18 1.381(6) 2_646
C17 H17 0.9300 .
C18 C17 1.381(6) 2_646
C18 H18 0.9300 .
C19 C20 1.503(19) .
C19 C29 1.573(16) 2_566
C20 C29 0.62(3) 2_566
C20 C28 0.96(2) 2_566
C20 C21 1.247(17) .
C20 H20 0.9300 .
C21 C29 0.810(19) 2_566
C21 C28 1.33(2) 2_566
C21 C22 1.530(16) .
C21 C25 2.02(2) 2_566
C21 H21 0.9300 .
C22 C26 0.86(2) 2_566
C22 C25 1.02(3) 2_566
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 C28 1.764(19) 2_566
C23 C26 1.02(2) 2_566
C23 C24 1.3900 .
C23 C27 1.729(17) 2_566
C23 H23 0.9300 .
C24 C27 1.02(2) 2_566
C24 C25 1.3900 .
C24 C26 1.72(2) 2_566
C24 H24 0.9300 .
C25 C27 0.85(2) 2_566
C25 C22 1.023(19) 2_566
C25 C26 1.3900 .
C25 C28 1.456(12) .
C25 C21 2.02(2) 2_566
C26 C22 0.86(2) 2_566
C26 C23 1.02(2) 2_566
C26 C27 1.3900 .
C26 C27 1.53(2) 2_566
C26 C24 1.72(2) 2_566
C26 H26 0.9300 .
C27 C25 0.85(3) 2_566
C27 C24 1.02(2) 2_566
C27 C26 1.53(3) 2_566
C27 C23 1.73(2) 2_566
C27 H27 0.9300 .
C28 C20 0.96(2) 2_566
C28 C29 1.282(17) .
C28 C21 1.33(2) 2_566
C28 C22 1.764(19) 2_566
C28 H28 0.9300 .
C29 C20 0.62(3) 2_566
C29 C21 0.810(19) 2_566
C29 C19 1.573(16) 2_566
C29 H29 0.9300 .
N1 C5 1.318(5) .
N1 C1 1.331(6) .
C1 C2 1.361(6) .
C1 H1 0.9300 .
C2 C3 1.386(7) .
C2 H2 0.9300 .
C3 C4 1.376(7) .
C3 C6 1.504(7) .
C4 C5 1.370(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.407(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.500(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N2 C10A 1.316(10) .
N2 C11A 1.349(10) .
N2 Co 2.152(4) 1_665
C8 C9A 1.398(11) .
C8 C12A 1.410(11) .
C9A C10A 1.377(15) .
C9A H9A 0.9300 .
C10A H10A 0.9300 .
C11A C12A 1.386(15) .
C11A H11A 0.9300 .
C11A H11 1.4027 .
C12A H12A 0.9300 .
C12A H12 1.4821 .
C9 C10 1.413(17) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.349(16) .
C11 H11 0.9300 .
C12 H12 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Co O1 C13 66.2(5) 2_657 .
N2 Co O1 C13 -29.1(5) 1_445 .
N1 Co O1 C13 153.6(5) . .
O3 Co O1 C13 -129.5(5) . .
O4 Co O1 C13 -117.7(5) . .
C19 Co O1 C13 -121.4(5) . .
O1 Co O3 C19 13.4(5) . .
O2 Co O3 C19 178.7(3) 2_657 .
N2 Co O3 C19 -86.5(3) 1_445 .
N1 Co O3 C19 90.9(3) . .
O4 Co O3 C19 -0.2(3) . .
O1 Co O4 C19 -173.9(3) . .
O2 Co O4 C19 -2.0(5) 2_657 .
N2 Co O4 C19 95.0(3) 1_445 .
N1 Co O4 C19 -85.5(3) . .
O3 Co O4 C19 0.2(3) . .
Co O2 C13 O1 1.5(8) 2_657 .
Co O2 C13 C14 179.7(3) 2_657 .
Co O1 C13 O2 -60.0(7) . .
Co O1 C13 C14 121.8(5) . .
O2 C13 C14 C15 9.7(7) . .
O1 C13 C14 C15 -171.9(5) . .
C13 C14 C15 C16 178.2(4) . .
C14 C15 C16 C17 4.2(8) . .
C14 C15 C16 C18 -175.9(5) . .
C18 C16 C17 C18 0.2(9) . 2_646
C15 C16 C17 C18 -179.9(5) . 2_646
C17 C16 C18 C17 -0.2(9) . 2_646
C15 C16 C18 C17 179.9(5) . 2_646
Co O3 C19 O4 0.4(6) . .
Co O3 C19 C20 -169.6(16) . .
Co O3 C19 C29 177.9(15) . 2_566
Co O4 C19 O3 -0.4(6) . .
Co O4 C19 C20 166.7(19) . .
Co O4 C19 C29 -178.2(13) . 2_566
O1 Co C19 O3 -173.0(3) . .
O2 Co C19 O3 -1.5(4) 2_657 .
N2 Co C19 O3 94.7(3) 1_445 .
N1 Co C19 O3 -87.1(3) . .
O4 Co C19 O3 179.6(6) . .
O1 Co C19 O4 7.4(4) . .
O2 Co C19 O4 178.9(3) 2_657 .
N2 Co C19 O4 -84.9(3) 1_445 .
N1 Co C19 O4 93.3(3) . .
O3 Co C19 O4 -179.6(6) . .
O1 Co C19 C20 -136(6) . .
O2 Co C19 C20 35(6) 2_657 .
N2 Co C19 C20 131(6) 1_445 .
N1 Co C19 C20 -51(6) . .
O3 Co C19 C20 37(6) . .
O4 Co C19 C20 -144(6) . .
O1 Co C19 C29 23(12) . 2_566
O2 Co C19 C29 -166(12) 2_657 2_566
N2 Co C19 C29 -70(12) 1_445 2_566
N1 Co C19 C29 108(12) . 2_566
O3 Co C19 C29 -164(12) . 2_566
O4 Co C19 C29 15(11) . 2_566
O3 C19 C20 C29 -153(7) . 2_566
O4 C19 C20 C29 38(8) . 2_566
Co C19 C20 C29 174(3) . 2_566
O3 C19 C20 C28 15(23) . 2_566
O4 C19 C20 C28 -154(22) . 2_566
C29 C19 C20 C28 168(30) 2_566 2_566
Co C19 C20 C28 -18(29) . 2_566
O3 C19 C20 C21 -152(3) . .
O4 C19 C20 C21 40(5) . .
C29 C19 C20 C21 2(4) 2_566 .
Co C19 C20 C21 176(3) . .
C28 C20 C21 C29 179(12) 2_566 2_566
C19 C20 C21 C29 -4(8) . 2_566
C29 C20 C21 C28 -179(12) 2_566 2_566
C19 C20 C21 C28 177(6) . 2_566
C29 C20 C21 C22 -176(9) 2_566 .
C28 C20 C21 C22 4(4) 2_566 .
C19 C20 C21 C22 -179(2) . .
C29 C20 C21 C25 -177(10) 2_566 2_566
C28 C20 C21 C25 2(3) 2_566 2_566
C19 C20 C21 C25 180(3) . 2_566
C29 C21 C22 C26 -121(6) 2_566 2_566
C20 C21 C22 C26 -117(4) . 2_566
C28 C21 C22 C26 -115(4) 2_566 2_566
C25 C21 C22 C26 -115(4) 2_566 2_566
C29 C21 C22 C25 -6(7) 2_566 2_566
C20 C21 C22 C25 -2(4) . 2_566
C28 C21 C22 C25 0(2) 2_566 2_566
C29 C21 C22 C23 -164(6) 2_566 .
C20 C21 C22 C23 -161(3) . .
C28 C21 C22 C23 -158.3(9) 2_566 .
C25 C21 C22 C23 -159(2) 2_566 .
C29 C21 C22 C27 23(6) 2_566 .
C20 C21 C22 C27 26(3) . .
C28 C21 C22 C27 28.6(16) 2_566 .
C25 C21 C22 C27 28.5(16) 2_566 .
C29 C21 C22 C28 -6(5) 2_566 2_566
C20 C21 C22 C28 -3(3) . 2_566
C25 C21 C22 C28 0(2) 2_566 2_566
C25 C22 C23 C26 0.0(15) 2_566 2_566
C27 C22 C23 C26 -42(2) . 2_566
C21 C22 C23 C26 144(3) . 2_566
C28 C22 C23 C26 112(3) 2_566 2_566
C26 C22 C23 C24 42(2) 2_566 .
C25 C22 C23 C24 42(3) 2_566 .
C27 C22 C23 C24 0.0 . .
C21 C22 C23 C24 -173.9(11) . .
C28 C22 C23 C24 153.8(16) 2_566 .
C26 C22 C23 C27 27.6(15) 2_566 2_566
C25 C22 C23 C27 28(2) 2_566 2_566
C27 C22 C23 C27 -14.0(8) . 2_566
C21 C22 C23 C27 172.1(15) . 2_566
C28 C22 C23 C27 139.8(19) 2_566 2_566
C26 C23 C24 C27 0.0(9) 2_566 2_566
C22 C23 C24 C27 -24.1(15) . 2_566
C26 C23 C24 C25 24.1(15) 2_566 .
C22 C23 C24 C25 0.0 . .
C27 C23 C24 C25 24.1(15) 2_566 .
C22 C23 C24 C26 -24.1(15) . 2_566
C27 C23 C24 C26 0.0(9) 2_566 2_566
C23 C24 C25 C27 -42(2) . 2_566
C26 C24 C25 C27 -28.0(15) 2_566 2_566
C27 C24 C25 C22 0.0(7) 2_566 2_566
C23 C24 C25 C22 -42(2) . 2_566
C26 C24 C25 C22 -28.0(15) 2_566 2_566
C27 C24 C25 C26 42(2) 2_566 .
C23 C24 C25 C26 0.0 . .
C26 C24 C25 C26 14.1(8) 2_566 .
C27 C24 C25 C28 -137(3) 2_566 .
C23 C24 C25 C28 -178.8(11) . .
C26 C24 C25 C28 -164.7(15) 2_566 .
C27 C24 C25 C21 -98(3) 2_566 2_566
C23 C24 C25 C21 -140.2(17) . 2_566
C26 C24 C25 C21 -126.1(19) 2_566 2_566
C27 C25 C26 C22 -109(3) 2_566 2_566
C24 C25 C26 C22 -138(2) . 2_566
C28 C25 C26 C22 40(2) . 2_566
C21 C25 C26 C22 25.0(19) 2_566 2_566
C27 C25 C26 C23 -109(4) 2_566 2_566
C22 C25 C26 C23 0.0(18) 2_566 2_566
C24 C25 C26 C23 -138(3) . 2_566
C28 C25 C26 C23 40(3) . 2_566
C21 C25 C26 C23 25(3) 2_566 2_566
C27 C25 C26 C27 29.7(14) 2_566 .
C22 C25 C26 C27 138(2) 2_566 .
C24 C25 C26 C27 0.0 . .
C28 C25 C26 C27 178.8(11) . .
C21 C25 C26 C27 163.3(8) 2_566 .
C22 C25 C26 C27 109(3) 2_566 2_566
C24 C25 C26 C27 -29.7(14) . 2_566
C28 C25 C26 C27 149(2) . 2_566
C21 C25 C26 C27 133.6(19) 2_566 2_566
C27 C25 C26 C24 0(2) 2_566 2_566
C22 C25 C26 C24 109(4) 2_566 2_566
C24 C25 C26 C24 -30(2) . 2_566
C28 C25 C26 C24 149(3) . 2_566
C21 C25 C26 C24 134(3) 2_566 2_566
C22 C26 C27 C25 0.0(19) 2_566 2_566
C23 C26 C27 C25 99(4) 2_566 2_566
C25 C26 C27 C25 -57(3) . 2_566
C27 C26 C27 C25 -41(3) 2_566 2_566
C24 C26 C27 C25 99(4) 2_566 2_566
C22 C26 C27 C24 -99(3) 2_566 2_566
C23 C26 C27 C24 0.0(9) 2_566 2_566
C25 C26 C27 C24 -156(2) . 2_566
C27 C26 C27 C24 -140(3) 2_566 2_566
C22 C26 C27 C22 57(2) 2_566 .
C23 C26 C27 C22 156(2) 2_566 .
C25 C26 C27 C22 0.0 . .
C27 C26 C27 C22 15.8(8) 2_566 .
C24 C26 C27 C22 156(2) 2_566 .
C22 C26 C27 C26 41.3(18) 2_566 2_566
C23 C26 C27 C26 140(3) 2_566 2_566
C25 C26 C27 C26 -15.8(9) . 2_566
C27 C26 C27 C26 0.0(6) 2_566 2_566
C24 C26 C27 C26 140(3) 2_566 2_566
C22 C26 C27 C23 -99(3) 2_566 2_566
C25 C26 C27 C23 -156(2) . 2_566
C27 C26 C27 C23 -140(3) 2_566 2_566
C24 C26 C27 C23 0.0(9) 2_566 2_566
C26 C22 C27 C25 108(4) 2_566 2_566
C23 C22 C27 C25 138(3) . 2_566
C21 C22 C27 C25 -50(2) . 2_566
C28 C22 C27 C25 -29(2) 2_566 2_566
C26 C22 C27 C24 108(4) 2_566 2_566
C25 C22 C27 C24 0.0(14) 2_566 2_566
C23 C22 C27 C24 138(3) . 2_566
C21 C22 C27 C24 -50(3) . 2_566
C28 C22 C27 C24 -29(3) 2_566 2_566
C26 C22 C27 C26 -29.5(16) 2_566 .
C25 C22 C27 C26 -138(3) 2_566 .
C23 C22 C27 C26 0.0 . .
C21 C22 C27 C26 172.4(14) . .
C28 C22 C27 C26 -167.1(8) 2_566 .
C25 C22 C27 C26 -108(4) 2_566 2_566
C23 C22 C27 C26 29.5(16) . 2_566
C21 C22 C27 C26 -158(3) . 2_566
C28 C22 C27 C26 -138(2) 2_566 2_566
C26 C22 C27 C23 0(2) 2_566 2_566
C25 C22 C27 C23 -108(4) 2_566 2_566
C23 C22 C27 C23 29(2) . 2_566
C21 C22 C27 C23 -158(3) . 2_566
C28 C22 C27 C23 -138(3) 2_566 2_566
C27 C25 C28 C20 90(9) 2_566 2_566
C22 C25 C28 C20 -8(9) 2_566 2_566
C26 C25 C28 C20 -31(9) . 2_566
C24 C25 C28 C20 148(8) . 2_566
C21 C25 C28 C20 -8(8) 2_566 2_566
C27 C25 C28 C29 94(4) 2_566 .
C22 C25 C28 C29 -3(3) 2_566 .
C26 C25 C28 C29 -26(2) . .
C24 C25 C28 C29 152(2) . .
C21 C25 C28 C29 -3(2) 2_566 .
C27 C25 C28 C21 97(3) 2_566 2_566
C22 C25 C28 C21 -0.2(18) 2_566 2_566
C26 C25 C28 C21 -23.7(14) . 2_566
C24 C25 C28 C21 155.1(11) . 2_566
C27 C25 C28 C22 97(3) 2_566 2_566
C26 C25 C28 C22 -23.5(13) . 2_566
C24 C25 C28 C22 155.3(18) . 2_566
C21 C25 C28 C22 0.2(18) 2_566 2_566
C21 C28 C29 C20 179(11) 2_566 2_566
C25 C28 C29 C20 -176(8) . 2_566
C22 C28 C29 C20 -178(9) 2_566 2_566
C20 C28 C29 C21 -179(11) 2_566 2_566
C25 C28 C29 C21 5(4) . 2_566
C22 C28 C29 C21 3(3) 2_566 2_566
C20 C28 C29 C19 -3(7) 2_566 2_566
C21 C28 C29 C19 177(5) 2_566 2_566
C25 C28 C29 C19 -178.5(17) . 2_566
C22 C28 C29 C19 180(2) 2_566 2_566
O1 Co N1 C5 -148.5(4) . .
O2 Co N1 C5 -37.6(4) 2_657 .
N2 Co N1 C5 127(3) 1_445 .
O3 Co N1 C5 56.2(4) . .
O4 Co N1 C5 115.3(4) . .
C19 Co N1 C5 85.7(4) . .
O1 Co N1 C1 37.1(4) . .
O2 Co N1 C1 148.0(4) 2_657 .
N2 Co N1 C1 -47(3) 1_445 .
O3 Co N1 C1 -118.3(4) . .
O4 Co N1 C1 -59.1(4) . .
C19 Co N1 C1 -88.7(4) . .
C5 N1 C1 C2 0.3(7) . .
Co N1 C1 C2 174.8(4) . .
N1 C1 C2 C3 0.6(9) . .
C1 C2 C3 C4 -1.4(8) . .
C1 C2 C3 C6 179.9(6) . .
C2 C3 C4 C5 1.5(8) . .
C6 C3 C4 C5 -179.9(6) . .
C1 N1 C5 C4 -0.2(7) . .
Co N1 C5 C4 -175.0(4) . .
C3 C4 C5 N1 -0.7(9) . .
C4 C3 C6 C7 -33.0(10) . .
C2 C3 C6 C7 145.6(7) . .
C3 C6 C7 C8 176.5(6) . .
C6 C7 C8 C9A 54.6(14) . .
C6 C7 C8 C12A -110.3(10) . .
C12A C8 C9A C10A -6.9(19) . .
C7 C8 C9A C10A -172.6(12) . .
C11A N2 C10A C9A 19(2) . .
Co N2 C10A C9A -176.6(12) 1_665 .
C8 C9A C10A N2 -10(2) . .
C10A N2 C11A C12A -12.6(16) . .
Co N2 C11A C12A -176.0(8) 1_665 .
N2 C11A C12A C8 -3.8(18) . .
C9A C8 C12A C11A 13.1(16) . .
C7 C8 C12A C11A 179.7(9) . .
