#------------------------------------------------------------------------------
#$Date: 2015-12-06 07:56:47 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170779 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513676.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_4513676
loop_
_publ_author_name
'Si, Chang-Dai'
'Hu, Dong-Cheng'
'Fan, Yan'
'Dong, Xiu-Yan'
'Yao, Xiao-Qiang'
'Yang, Yun-Xia'
'Liu, Jia-Cheng'
_publ_section_title
;
 Three-Dimensional Supramolecular Architectures with CoIIIons Assembled
 from Hydrogen Bonding and π···π Stacking
 Interactions: Crystal Structures and Antiferromagnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5781
_journal_paper_doi               10.1021/acs.cgd.5b01124
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C92 H60 Co3 N12 O14'
_chemical_formula_weight         1734.31
_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                92.06(7)
_cell_angle_beta                 109.36(4)
_cell_angle_gamma                106.58(4)
_cell_formula_units_Z            1
_cell_length_a                   11.852(3)
_cell_length_b                   12.333(7)
_cell_length_c                   14.889(7)
_cell_measurement_reflns_used    782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6490
_cell_measurement_theta_min      3.3980
_cell_volume                     1947.3(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13406
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             889
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.1900
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0744
_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)+(0.0891P)²+0.4951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                4458
_reflns_number_total             7654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01124_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4513672--4513676.cif.'
_cod_original_cell_volume        1947.3(16)
_cod_database_code               4513676
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
Co1 Co 0.82028(6) 0.96117(6) 1.04489(5) 0.0286(2) Uani 1 1 d .
Co3 Co 0.5000 1.0000 1.0000 0.0264(3) Uani 1 2 d S
O1 O 0.4135(3) 1.0668(4) 0.8829(2) 0.0432(10) Uani 1 1 d .
O2 O 0.2201(3) 1.0774(4) 0.8264(2) 0.0426(10) Uani 1 1 d .
O3 O 0.5445(3) 1.1996(3) 0.7851(2) 0.0325(8) Uani 1 1 d .
O4 O 0.8712(3) 0.9924(3) 0.9222(2) 0.0340(9) Uani 1 1 d .
O5 O 0.9661(3) 0.8971(3) 1.1170(3) 0.0350(9) Uani 1 1 d .
O6 O 0.6609(3) 1.0237(3) 0.9522(2) 0.0288(8) Uani 1 1 d .
O7 O 0.5761(3) 0.9584(3) 0.7973(2) 0.0341(9) Uani 1 1 d .
N1 N 0.7168(4) 0.7927(4) 0.9848(3) 0.0324(10) Uani 1 1 d .
N2 N 0.6015(4) 0.6484(4) 0.8736(3) 0.0383(11) Uani 1 1 d .
N3 N 0.0616(5) 0.2548(4) 0.2317(3) 0.0446(13) Uani 1 1 d .
N4 N -0.0759(4) 0.1267(4) 0.1140(3) 0.0375(11) Uani 1 1 d .
N5 N 0.5961(4) 1.1687(4) 1.0670(3) 0.0341(11) Uani 1 1 d .
N6 N 0.7206(4) 1.3072(4) 1.1793(3) 0.0438(12) Uani 1 1 d .
C1 C 0.3202(4) 1.0760(4) 0.8176(3) 0.0261(11) Uani 1 1 d .
C2 C 0.3313(4) 1.0848(4) 0.7192(3) 0.0301(12) Uani 1 1 d .
C3 C 0.2283(5) 1.0277(5) 0.6410(4) 0.0370(13) Uani 1 1 d .
H3 H 0.1511 0.9951 0.6480 0.044 Uiso 1 1 calc R
C4 C 0.2380(5) 1.0178(5) 0.5505(4) 0.0401(14) Uani 1 1 d .
C5 C 0.3544(6) 1.0689(6) 0.5382(4) 0.0459(15) Uani 1 1 d .
C6 C 0.4590(5) 1.1295(5) 0.6174(4) 0.0380(13) Uani 1 1 d .
H6 H 0.5356 1.1655 0.6106 0.046 Uiso 1 1 calc R
C7 C 0.4474(5) 1.1353(5) 0.7050(4) 0.0323(12) Uani 1 1 d .
C8 C 0.3655(7) 1.0614(7) 0.4470(4) 0.065(2) Uani 1 1 d .
H8 H 0.4418 1.0962 0.4394 0.078 Uiso 1 1 calc R
C9 C 0.2619(8) 1.0022(8) 0.3706(5) 0.077(2) Uani 1 1 d .
H9 H 0.2674 0.9966 0.3098 0.093 Uiso 1 1 calc R
C10 C 0.1460(8) 0.9488(7) 0.3817(5) 0.070(2) Uani 1 1 d .
H10 H 0.0771 0.9077 0.3280 0.084 Uiso 1 1 calc R
C11 C 0.1318(6) 0.9557(5) 0.4700(4) 0.0516(17) Uani 1 1 d .
H11 H 0.0547 0.9204 0.4761 0.062 Uiso 1 1 calc R
C12 C 0.6689(4) 1.2175(5) 0.7917(4) 0.0329(12) Uani 1 1 d .
C13 C 0.7311(5) 1.3169(5) 0.7604(5) 0.0490(16) Uani 1 1 d .
H13 H 0.6874 1.3656 0.7315 0.059 Uiso 1 1 calc R
C14 C 0.8569(6) 1.3405(5) 0.7733(5) 0.0552(18) Uani 1 1 d .
H14 H 0.8999 1.4064 0.7551 0.066 Uiso 1 1 calc R
C15 C 0.9181(5) 1.2634(5) 0.8142(4) 0.0422(15) Uani 1 1 d .
H15 H 1.0021 1.2775 0.8212 0.051 Uiso 1 1 calc R
C16 C 0.8554(4) 1.1632(4) 0.8457(3) 0.0277(11) Uani 1 1 d .
C17 C 0.7283(4) 1.1390(4) 0.8356(3) 0.0264(11) Uani 1 1 d .
C18 C 0.6485(4) 1.0312(4) 0.8627(3) 0.0245(11) Uani 1 1 d .
C19 C 0.9255(4) 1.0798(4) 0.8882(3) 0.0279(11) Uani 1 1 d .
C20 C 0.6568(5) 0.7614(5) 0.8955(4) 0.0402(14) Uani 1 1 d .
H20 H 0.6519 0.8115 0.8502 0.048 Uiso 1 1 calc R
C21 C 0.6984(7) 0.6928(6) 1.0269(5) 0.074(3) Uani 1 1 d .
H21 H 0.7306 0.6899 1.0925 0.089 Uiso 1 1 calc R
C22 C 0.6298(8) 0.6042(6) 0.9611(5) 0.092(3) Uani 1 1 d .
H22 H 0.6050 0.5280 0.9702 0.110 Uiso 1 1 calc R
C23 C 0.5265(5) 0.5902(5) 0.7822(4) 0.0377(13) Uani 1 1 d .
C24 C 0.4869(6) 0.4720(5) 0.7712(4) 0.0508(17) Uani 1 1 d .
H24 H 0.5094 0.4330 0.8232 0.061 Uiso 1 1 calc R
C25 C 0.4139(6) 0.4152(5) 0.6817(4) 0.0524(17) Uani 1 1 d .
H25 H 0.3854 0.3357 0.6725 0.063 Uiso 1 1 calc R
C26 C 0.3800(5) 0.4737(5) 0.6017(4) 0.0408(14) Uani 1 1 d .
C27 C 0.4200(7) 0.5927(5) 0.6150(4) 0.058(2) Uani 1 1 d .
H27 H 0.3982 0.6323 0.5633 0.069 Uiso 1 1 calc R
C28 C 0.4911(6) 0.6496(5) 0.7043(4) 0.058(2) Uani 1 1 d .
H28 H 0.5169 0.7291 0.7143 0.070 Uiso 1 1 calc R
C29 C 0.3004(5) 0.4140(5) 0.5065(4) 0.0422(14) Uani 1 1 d .
C30 C 0.2126(7) 0.3057(6) 0.4951(5) 0.064(2) Uani 1 1 d .
H30 H 0.2074 0.2711 0.5487 0.077 Uiso 1 1 calc R
C31 C 0.1356(7) 0.2521(6) 0.4059(5) 0.071(2) Uani 1 1 d .
H31 H 0.0768 0.1805 0.3977 0.085 Uiso 1 1 calc R
C32 C 0.1450(5) 0.3058(5) 0.3247(4) 0.0423(15) Uani 1 1 d .
C33 C 0.2342(6) 0.4083(5) 0.3332(4) 0.0582(19) Uani 1 1 d .
H33 H 0.2429 0.4398 0.2791 0.070 Uiso 1 1 calc R
C34 C 0.3096(6) 0.4625(6) 0.4229(5) 0.060(2) Uani 1 1 d .
H34 H 0.3690 0.5334 0.4301 0.072 Uiso 1 1 calc R
C35 C 0.0024(5) 0.1444(5) 0.2025(4) 0.0424(15) Uani 1 1 d .
H35 H 0.0149 0.0872 0.2399 0.051 Uiso 1 1 calc R
C36 C -0.0702(7) 0.2322(6) 0.0851(5) 0.0606(19) Uani 1 1 d .
H36 H -0.1174 0.2454 0.0252 0.073 Uiso 1 1 calc R
C37 C 0.0129(8) 0.3115(6) 0.1560(5) 0.075(3) Uani 1 1 d .
H37 H 0.0350 0.3902 0.1558 0.090 Uiso 1 1 calc R
C38 C 0.6568(5) 1.1940(5) 1.1582(4) 0.0395(14) Uani 1 1 d .
H38 H 0.6569 1.1427 1.2025 0.047 Uiso 1 1 calc R
C39 C 0.6221(6) 1.2693(5) 1.0256(4) 0.0540(18) Uani 1 1 d .
H39 H 0.5905 1.2747 0.9604 0.065 Uiso 1 1 calc R
C40 C 0.6973(8) 1.3531(6) 1.0929(5) 0.077(3) Uani 1 1 d .
H40 H 0.7295 1.4289 1.0854 0.092 Uiso 1 1 calc R
C41 C 0.8000(5) 1.3619(5) 1.2716(4) 0.0474(16) Uani 1 1 d .
C42 C 0.8222(9) 1.3014(7) 1.3496(5) 0.106(4) Uani 1 1 d .
H42 H 0.7840 1.2226 1.3398 0.127 Uiso 1 1 calc R
C43 C 0.8967(9) 1.3540(7) 1.4377(6) 0.109(4) Uani 1 1 d .
H43 H 0.9083 1.3133 1.4897 0.130 Uiso 1 1 calc R
C44 C 0.9574(6) 1.4714(6) 1.4507(4) 0.0557(18) Uani 1 1 d .
C45 C 0.9311(7) 1.5307(7) 1.3718(5) 0.078(3) Uani 1 1 d .
H45 H 0.9679 1.6096 1.3813 0.094 Uiso 1 1 calc R
C46 C 0.8549(7) 1.4777(6) 1.2834(4) 0.066(2) Uani 1 1 d .
H46 H 0.8398 1.5183 1.2316 0.079 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
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
N1 Co1 N4 176.14(16) . 1_666
N1 Co1 O5 85.85(16) . .
N4 Co1 O5 92.49(17) 1_666 .
N1 Co1 O4 91.34(17) . .
N4 Co1 O4 92.32(17) 1_666 .
O5 Co1 O4 96.62(14) . .
N1 Co1 O2 87.75(17) . 2_677
N4 Co1 O2 88.51(18) 1_666 2_677
O5 Co1 O2 78.79(14) . 2_677
O4 Co1 O2 175.37(14) . 2_677
N1 Co1 O6 91.21(15) . .
N4 Co1 O6 90.72(16) 1_666 .
O5 Co1 O6 174.42(13) . .
O4 Co1 O6 78.69(13) . .
O2 Co1 O6 105.86(13) 2_677 .
O1 Co3 O1 180.000(2) 2_677 .
O1 Co3 N5 93.30(18) 2_677 .
O1 Co3 N5 86.70(18) . .
O1 Co3 N5 86.70(18) 2_677 2_677
O1 Co3 N5 93.30(18) . 2_677
N5 Co3 N5 180.000(1) . 2_677
O1 Co3 O6 90.79(14) 2_677 .
O1 Co3 O6 89.21(14) . .
N5 Co3 O6 83.47(16) . .
N5 Co3 O6 96.53(15) 2_677 .
O1 Co3 O6 89.21(14) 2_677 2_677
O1 Co3 O6 90.79(14) . 2_677
N5 Co3 O6 96.53(15) . 2_677
N5 Co3 O6 83.47(16) 2_677 2_677
O6 Co3 O6 180.000(1) . 2_677
C1 O1 Co3 153.9(4) . .
C1 O2 Co1 122.2(3) . 2_677
C7 O3 C12 119.8(4) . .
C19 O4 Co1 137.7(3) . .
C19 O5 Co1 128.2(3) 2_777 .
C18 O6 Co3 121.2(3) . .
C18 O6 Co1 118.2(3) . .
Co3 O6 Co1 115.90(14) . .
C20 N1 C21 105.6(5) . .
C20 N1 Co1 123.3(4) . .
C21 N1 Co1 131.1(4) . .
C20 N2 C23 125.4(5) . .
C20 N2 C22 106.3(5) . .
C23 N2 C22 128.3(5) . .
C35 N3 C37 106.7(5) . .
C35 N3 C32 126.5(5) . .
C37 N3 C32 126.3(5) . .
C35 N4 C36 107.0(5) . .
C35 N4 Co1 120.3(4) . 1_444
C36 N4 Co1 132.7(4) . 1_444
C38 N5 C39 108.0(5) . .
C38 N5 Co3 122.2(4) . .
C39 N5 Co3 129.3(4) . .
C38 N6 C41 123.8(5) . .
C38 N6 C40 107.7(5) . .
C41 N6 C40 128.5(5) . .
O2 C1 O1 125.4(5) . .
O2 C1 C2 118.3(4) . .
O1 C1 C2 116.3(4) . .
C3 C2 C7 118.1(5) . .
C3 C2 C1 117.6(4) . .
C7 C2 C1 123.7(4) . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C11 120.1(6) . .
C3 C4 C5 120.7(5) . .
C11 C4 C5 119.2(5) . .
C6 C5 C8 119.3(6) . .
C6 C5 C4 119.3(5) . .
C8 C5 C4 121.5(6) . .
C7 C6 C5 118.7(5) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 O3 121.7(5) . .
C6 C7 C2 123.0(5) . .
O3 C7 C2 115.0(4) . .
C9 C8 C5 118.2(7) . .
C9 C8 H8 120.9 . .
C5 C8 H8 120.9 . .
C8 C9 C10 121.2(7) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 121.9(7) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C4 118.0(6) . .
C10 C11 H11 121.0 . .
C4 C11 H11 121.0 . .
O3 C12 C17 117.5(4) . .
O3 C12 C13 118.7(5) . .
C17 C12 C13 123.7(5) . .
C14 C13 C12 119.5(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 118.5(5) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C14 C15 C16 122.0(5) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 120.5(5) . .
C17 C16 C19 119.4(4) . .
C15 C16 C19 120.1(4) . .
C16 C17 C12 115.8(4) . .
C16 C17 C18 125.4(4) . .
C12 C17 C18 118.7(4) . .
O7 C18 O6 123.5(5) . .
O7 C18 C17 116.3(4) . .
O6 C18 C17 120.2(4) . .
O5 C19 O4 126.0(5) 2_777 .
O5 C19 C16 113.7(4) 2_777 .
O4 C19 C16 120.2(4) . .
N1 C20 N2 112.4(5) . .
N1 C20 H20 123.8 . .
N2 C20 H20 123.8 . .
C22 C21 N1 110.5(6) . .
C22 C21 H21 124.8 . .
N1 C21 H21 124.8 . .
C21 C22 N2 105.2(6) . .
C21 C22 H22 127.4 . .
N2 C22 H22 127.4 . .
C24 C23 N2 117.6(5) . .
C24 C23 C28 121.5(5) . .
N2 C23 C28 120.9(5) . .
C25 C24 C23 117.5(6) . .
C25 C24 H24 121.3 . .
C23 C24 H24 121.3 . .
C24 C25 C26 121.7(5) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C27 C26 C25 119.6(5) . .
C27 C26 C29 118.2(5) . .
C25 C26 C29 122.1(5) . .
C28 C27 C26 118.8(6) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C27 C28 C23 120.8(6) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
C30 C29 C34 118.8(5) . .
C30 C29 C26 120.0(6) . .
C34 C29 C26 121.2(5) . .
C31 C30 C29 119.7(6) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 119.5(6) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C33 C32 N3 117.2(5) . .
C33 C32 C31 122.2(5) . .
N3 C32 C31 120.6(5) . .
C34 C33 C32 117.8(6) . .
C34 C33 H33 121.1 . .
C32 C33 H33 121.1 . .
C33 C34 C29 121.9(6) . .
C33 C34 H34 119.1 . .
C29 C34 H34 119.1 . .
N4 C35 N3 110.8(5) . .
N4 C35 H35 124.6 . .
N3 C35 H35 124.6 . .
C37 C36 N4 108.8(6) . .
C37 C36 H36 125.6 . .
N4 C36 H36 125.6 . .
C36 C37 N3 106.7(6) . .
C36 C37 H37 126.7 . .
N3 C37 H37 126.7 . .
N5 C38 N6 109.0(5) . .
N5 C38 H38 125.5 . .
N6 C38 H38 125.5 . .
C40 C39 N5 108.9(5) . .
C40 C39 H39 125.5 . .
N5 C39 H39 125.5 . .
C39 C40 N6 106.5(6) . .
C39 C40 H40 126.8 . .
N6 C40 H40 126.8 . .
C46 C41 N6 117.6(6) . .
C46 C41 C42 120.9(6) . .
N6 C41 C42 121.5(6) . .
C43 C42 C41 121.3(7) . .
C43 C42 H42 119.3 . .
C41 C42 H42 119.3 . .
C42 C43 C44 118.6(8) . .
C42 C43 H43 120.7 . .
C44 C43 H43 120.7 . .
C43 C44 C45 118.9(6) . .
C43 C44 C44 118.0(8) . 2_788
C45 C44 C44 123.1(8) . 2_788
C46 C45 C44 122.3(7) . .
C46 C45 H45 118.9 . .
C44 C45 H45 118.9 . .
C45 C46 C41 117.8(7) . .
C45 C46 H46 121.1 . .
C41 C46 H46 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.076(5) .
Co1 N4 2.078(5) 1_666
Co1 O5 2.092(3) .
Co1 O4 2.121(4) .
Co1 O2 2.160(4) 2_677
Co1 O6 2.290(3) .
Co3 O1 2.043(4) 2_677
Co3 O1 2.043(4) .
Co3 N5 2.090(5) .
Co3 N5 2.090(5) 2_677
Co3 O6 2.196(3) .
Co3 O6 2.196(3) 2_677
O1 C1 1.244(6) .
O2 C1 1.241(6) .
O2 Co1 2.160(4) 2_677
O3 C7 1.369(6) .
O3 C12 1.396(6) .
O4 C19 1.300(6) .
O5 C19 1.264(6) 2_777
O6 C18 1.302(5) .
O7 C18 1.197(6) .
N1 C20 1.267(7) .
N1 C21 1.395(7) .
N2 C20 1.335(7) .
N2 C23 1.386(6) .
N2 C22 1.405(8) .
N3 C35 1.321(7) .
N3 C37 1.396(7) .
N3 C32 1.402(7) .
N4 C35 1.303(6) .
N4 C36 1.376(7) .
N4 Co1 2.078(5) 1_444
N5 C38 1.285(7) .
N5 C39 1.406(7) .
N6 C38 1.352(7) .
N6 C41 1.394(7) .
N6 C40 1.399(8) .
C1 C2 1.519(7) .
C2 C3 1.360(7) .
C2 C7 1.427(7) .
C3 C4 1.394(7) .
C3 H3 0.9300 .
C4 C11 1.411(8) .
C4 C5 1.419(8) .
C5 C6 1.388(8) .
C5 C8 1.410(8) .
C6 C7 1.358(7) .
C6 H6 0.9300 .
C8 C9 1.355(9) .
C8 H8 0.9300 .
C9 C10 1.410(10) .
C9 H9 0.9300 .
C10 C11 1.383(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.409(7) .
C12 C13 1.420(7) .
C13 C14 1.379(8) .
C13 H13 0.9300 .
C14 C15 1.394(8) .
C14 H14 0.9300 .
C15 C16 1.431(7) .
C15 H15 0.9300 .
C16 C17 1.404(6) .
C16 C19 1.529(7) .
C17 C18 1.548(7) .
C19 O5 1.264(6) 2_777
C20 H20 0.9300 .
C21 C22 1.305(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.383(7) .
C23 C28 1.405(8) .
C24 C25 1.356(8) .
C24 H24 0.9300 .
C25 C26 1.418(8) .
C25 H25 0.9300 .
C26 C27 1.392(8) .
C26 C29 1.444(8) .
C27 C28 1.350(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.403(8) .
C29 C34 1.423(8) .
C30 C31 1.350(8) .
C30 H30 0.9300 .
C31 C32 1.420(8) .
C31 H31 0.9300 .
C32 C33 1.367(8) .
C33 C34 1.354(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.315(9) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.294(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C46 1.367(8) .
C41 C42 1.396(10) .
C42 C43 1.329(9) .
C42 H42 0.9300 .
C43 C44 1.394(10) .
C43 H43 0.9300 .
C44 C45 1.400(10) .
C44 C44 1.486(11) 2_788
C45 C46 1.338(8) .
C45 H45 0.9300 .
C46 H46 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
O1 Co3 O1 C1 28(100) 2_677 .
N5 Co3 O1 C1 -128.3(9) . .
N5 Co3 O1 C1 51.7(9) 2_677 .
O6 Co3 O1 C1 148.2(9) . .
O6 Co3 O1 C1 -31.8(9) 2_677 .
N1 Co1 O4 C19 170.3(5) . .
N4 Co1 O4 C19 -11.0(5) 1_666 .
O5 Co1 O4 C19 -103.8(5) . .
O2 Co1 O4 C19 -111.3(18) 2_677 .
O6 Co1 O4 C19 79.3(5) . .
N1 Co1 O5 C19 119.2(4) . 2_777
N4 Co1 O5 C19 -64.3(4) 1_666 2_777
O4 Co1 O5 C19 28.3(4) . 2_777
O2 Co1 O5 C19 -152.3(4) 2_677 2_777
O6 Co1 O5 C19 60.8(15) . 2_777
O1 Co3 O6 C18 157.6(4) 2_677 .
O1 Co3 O6 C18 -22.4(4) . .
N5 Co3 O6 C18 -109.2(4) . .
N5 Co3 O6 C18 70.8(4) 2_677 .
O6 Co3 O6 C18 -173(100) 2_677 .
O1 Co3 O6 Co1 2.21(18) 2_677 .
O1 Co3 O6 Co1 -177.79(18) . .
N5 Co3 O6 Co1 95.45(19) . .
N5 Co3 O6 Co1 -84.55(19) 2_677 .
O6 Co3 O6 Co1 31(100) 2_677 .
N1 Co1 O6 C18 -78.6(4) . .
N4 Co1 O6 C18 104.7(4) 1_666 .
O5 Co1 O6 C18 -20.5(15) . .
O4 Co1 O6 C18 12.5(3) . .
O2 Co1 O6 C18 -166.6(3) 2_677 .
N1 Co1 O6 Co3 77.50(19) . .
N4 Co1 O6 Co3 -99.2(2) 1_666 .
O5 Co1 O6 Co3 135.6(13) . .
O4 Co1 O6 Co3 168.62(18) . .
O2 Co1 O6 Co3 -10.5(2) 2_677 .
N4 Co1 N1 C20 165(2) 1_666 .
O5 Co1 N1 C20 -130.5(5) . .
O4 Co1 N1 C20 -34.0(5) . .
O2 Co1 N1 C20 150.5(5) 2_677 .
O6 Co1 N1 C20 44.7(5) . .
N4 Co1 N1 C21 -17(3) 1_666 .
O5 Co1 N1 C21 47.8(6) . .
O4 Co1 N1 C21 144.4(6) . .
O2 Co1 N1 C21 -31.1(6) 2_677 .
O6 Co1 N1 C21 -136.9(6) . .
O1 Co3 N5 C38 -14.1(5) 2_677 .
O1 Co3 N5 C38 165.9(5) . .
N5 Co3 N5 C38 -84(100) 2_677 .
O6 Co3 N5 C38 -104.6(4) . .
O6 Co3 N5 C38 75.4(4) 2_677 .
O1 Co3 N5 C39 156.4(5) 2_677 .
O1 Co3 N5 C39 -23.6(5) . .
N5 Co3 N5 C39 86(100) 2_677 .
O6 Co3 N5 C39 66.0(5) . .
O6 Co3 N5 C39 -114.0(5) 2_677 .
Co1 O2 C1 O1 -9.1(8) 2_677 .
Co1 O2 C1 C2 170.0(3) 2_677 .
Co3 O1 C1 O2 41.5(12) . .
Co3 O1 C1 C2 -137.7(7) . .
O2 C1 C2 C3 -39.1(7) . .
O1 C1 C2 C3 140.1(5) . .
O2 C1 C2 C7 150.1(5) . .
O1 C1 C2 C7 -30.7(7) . .
C7 C2 C3 C4 1.2(8) . .
C1 C2 C3 C4 -170.2(5) . .
C2 C3 C4 C11 178.1(6) . .
C2 C3 C4 C5 -1.2(9) . .
C3 C4 C5 C6 -0.3(9) . .
C11 C4 C5 C6 -179.7(6) . .
C3 C4 C5 C8 -178.9(6) . .
C11 C4 C5 C8 1.7(10) . .
C8 C5 C6 C7 -179.5(6) . .
C4 C5 C6 C7 1.8(9) . .
C5 C6 C7 O3 -175.8(5) . .
C5 C6 C7 C2 -1.9(9) . .
C12 O3 C7 C6 -29.4(7) . .
C12 O3 C7 C2 156.3(4) . .
C3 C2 C7 C6 0.4(8) . .
C1 C2 C7 C6 171.2(5) . .
C3 C2 C7 O3 174.7(5) . .
C1 C2 C7 O3 -14.6(7) . .
C6 C5 C8 C9 -179.7(7) . .
C4 C5 C8 C9 -1.1(11) . .
C5 C8 C9 C10 -0.3(12) . .
C8 C9 C10 C11 1.0(13) . .
C9 C10 C11 C4 -0.4(11) . .
C3 C4 C11 C10 179.7(6) . .
C5 C4 C11 C10 -0.9(9) . .
C7 O3 C12 C17 -91.3(6) . .
C7 O3 C12 C13 93.0(6) . .
O3 C12 C13 C14 175.0(6) . .
C17 C12 C13 C14 -0.4(10) . .
C12 C13 C14 C15 2.0(10) . .
C13 C14 C15 C16 -2.1(10) . .
C14 C15 C16 C17 0.4(9) . .
C14 C15 C16 C19 178.7(5) . .
C15 C16 C17 C12 1.2(7) . .
C19 C16 C17 C12 -177.1(4) . .
C15 C16 C17 C18 177.1(5) . .
C19 C16 C17 C18 -1.2(7) . .
O3 C12 C17 C16 -176.7(4) . .
C13 C12 C17 C16 -1.2(8) . .
O3 C12 C17 C18 7.1(7) . .
C13 C12 C17 C18 -177.4(5) . .
Co3 O6 C18 O7 -57.9(6) . .
Co1 O6 C18 O7 96.9(5) . .
Co3 O6 C18 C17 121.2(4) . .
Co1 O6 C18 C17 -84.0(5) . .
C16 C17 C18 O7 -102.8(6) . .
C12 C17 C18 O7 73.0(6) . .
C16 C17 C18 O6 78.0(7) . .
C12 C17 C18 O6 -106.1(5) . .
Co1 O4 C19 O5 109.4(6) . 2_777
Co1 O4 C19 C16 -73.3(6) . .
C17 C16 C19 O5 171.8(4) . 2_777
C15 C16 C19 O5 -6.5(7) . 2_777
C17 C16 C19 O4 -5.8(7) . .
C15 C16 C19 O4 175.9(5) . .
C21 N1 C20 N2 -1.2(7) . .
Co1 N1 C20 N2 177.6(4) . .
C23 N2 C20 N1 177.9(5) . .
C22 N2 C20 N1 0.7(8) . .
C20 N1 C21 C22 1.2(10) . .
Co1 N1 C21 C22 -177.4(6) . .
N1 C21 C22 N2 -0.7(11) . .
C20 N2 C22 C21 0.0(10) . .
C23 N2 C22 C21 -177.0(7) . .
C20 N2 C23 C24 173.8(6) . .
C22 N2 C23 C24 -9.7(11) . .
C20 N2 C23 C28 -7.0(10) . .
C22 N2 C23 C28 169.5(8) . .
N2 C23 C24 C25 -179.8(6) . .
C28 C23 C24 C25 1.1(10) . .
C23 C24 C25 C26 0.6(11) . .
C24 C25 C26 C27 -1.3(11) . .
C24 C25 C26 C29 -178.8(6) . .
C25 C26 C27 C28 0.3(11) . .
C29 C26 C27 C28 177.9(7) . .
C26 C27 C28 C23 1.4(12) . .
C24 C23 C28 C27 -2.1(11) . .
N2 C23 C28 C27 178.8(7) . .
C27 C26 C29 C30 -150.3(7) . .
C25 C26 C29 C30 27.3(10) . .
C27 C26 C29 C34 30.0(10) . .
C25 C26 C29 C34 -152.4(7) . .
C34 C29 C30 C31 -2.6(11) . .
C26 C29 C30 C31 177.7(7) . .
C29 C30 C31 C32 0.3(13) . .
C35 N3 C32 C33 153.4(7) . .
C37 N3 C32 C33 -35.4(10) . .
C35 N3 C32 C31 -26.7(10) . .
C37 N3 C32 C31 144.4(8) . .
C30 C31 C32 C33 3.4(12) . .
C30 C31 C32 N3 -176.5(7) . .
N3 C32 C33 C34 175.4(7) . .
C31 C32 C33 C34 -4.5(11) . .
C32 C33 C34 C29 2.0(12) . .
C30 C29 C34 C33 1.5(11) . .
C26 C29 C34 C33 -178.9(7) . .
C36 N4 C35 N3 -2.1(7) . .
Co1 N4 C35 N3 178.0(4) 1_444 .
C37 N3 C35 N4 2.2(8) . .
C32 N3 C35 N4 174.8(6) . .
C35 N4 C36 C37 1.1(8) . .
Co1 N4 C36 C37 -179.0(5) 1_444 .
N4 C36 C37 N3 0.2(9) . .
C35 N3 C37 C36 -1.5(9) . .
C32 N3 C37 C36 -174.0(7) . .
C39 N5 C38 N6 0.9(7) . .
Co3 N5 C38 N6 173.2(3) . .
C41 N6 C38 N5 -177.5(5) . .
C40 N6 C38 N5 -1.0(7) . .
C38 N5 C39 C40 -0.5(8) . .
Co3 N5 C39 C40 -172.0(5) . .
N5 C39 C40 N6 -0.1(9) . .
C38 N6 C40 C39 0.7(9) . .
C41 N6 C40 C39 176.9(6) . .
C38 N6 C41 C46 -177.6(6) . .
C40 N6 C41 C46 6.7(11) . .
C38 N6 C41 C42 1.9(11) . .
C40 N6 C41 C42 -173.8(8) . .
C46 C41 C42 C43 0.2(15) . .
N6 C41 C42 C43 -179.2(9) . .
C41 C42 C43 C44 -2.6(17) . .
C42 C43 C44 C45 4.2(15) . .
C42 C43 C44 C44 -178.8(10) . 2_788
C43 C44 C45 C46 -3.6(14) . .
C44 C44 C45 C46 179.5(9) 2_788 .
C44 C45 C46 C41 1.3(13) . .
N6 C41 C46 C45 179.9(7) . .
C42 C41 C46 C45 0.5(12) . .
