#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211472.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_7211472
loop_
_publ_author_name
'Yang, Juan'
'Liu, Junliang'
'Wang, Xin'
'Chi, Xiaolin'
'Zhang, Jinling'
'Zhang, Huayi'
'Xiao, Dongrong'
'Luo, Qunli'
_publ_section_title
;
 An unusual 3D 8-connected entangled coordination network with coexistence
 of self-threading, polythreading and interpenetration
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10435
_journal_paper_doi               10.1039/c3ce41727a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C44 H28 Co N6 O4'
_chemical_formula_weight         763.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 106.960(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9838(4)
_cell_length_b                   19.7383(8)
_cell_length_c                   19.7279(9)
_cell_measurement_reflns_used    25224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.13
_cell_volume                     3718.6(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25224
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0611
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3784
_reflns_number_total             8492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41727a.txt
_cod_data_source_block           yy31a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co -0.12059(5) 0.01741(2) 0.56917(2) 0.03653(15) Uani 1 1 d .
C1 C -0.2331(4) -0.1208(2) 0.60287(19) 0.0489(10) Uani 1 1 d .
H1A H -0.1499 -0.1213 0.6396 0.059 Uiso 1 1 calc R
C2 C -0.3257(4) -0.17376(18) 0.59854(19) 0.0486(10) Uani 1 1 d .
H2A H -0.3042 -0.2086 0.6317 0.058 Uiso 1 1 calc R
C3 C -0.4511(4) -0.17473(18) 0.54436(19) 0.0415(9) Uani 1 1 d .
C4 C -0.4736(4) -0.12181(19) 0.49683(18) 0.0480(10) Uani 1 1 d .
H4A H -0.5553 -0.1203 0.4591 0.058 Uiso 1 1 calc R
C5 C -0.3759(4) -0.07135(19) 0.50488(19) 0.0485(10) Uani 1 1 d .
H5A H -0.3943 -0.0366 0.4716 0.058 Uiso 1 1 calc R
C6 C -0.5608(4) -0.22720(18) 0.5384(2) 0.0404(9) Uani 1 1 d .
C7 C -0.5835(4) -0.25909(18) 0.59615(19) 0.0475(10) Uani 1 1 d .
H7A H -0.5251 -0.2501 0.6414 0.057 Uiso 1 1 calc R
C8 C -0.6934(4) -0.30452(18) 0.58703(19) 0.0455(10) Uani 1 1 d .
C9 C -0.7774(3) -0.31741(16) 0.52291(17) 0.0333(9) Uani 1 1 d .
H9A H -0.8508 -0.3479 0.5174 0.040 Uiso 1 1 calc R
C10 C -0.7582(4) -0.28719(18) 0.4661(2) 0.0442(10) Uani 1 1 d .
C11 C -0.7198(4) -0.3400(2) 0.64858(19) 0.0497(11) Uani 1 1 d .
C12 C -0.6404(4) -0.3313(2) 0.7170(2) 0.0724(14) Uani 1 1 d .
H12A H -0.5652 -0.3014 0.7264 0.087 Uiso 1 1 calc R
C13 C -0.6668(4) -0.3651(2) 0.7727(2) 0.0685(13) Uani 1 1 d .
H13A H -0.6081 -0.3585 0.8184 0.082 Uiso 1 1 calc R
C14 C -0.7781(4) -0.40810(19) 0.76192(19) 0.0486(10) Uani 1 1 d .
C15 C -0.8151(4) -0.4411(2) 0.8227(2) 0.0470(10) Uani 1 1 d .
C16 C -0.8587(5) -0.4178(2) 0.6939(2) 0.0834(15) Uani 1 1 d .
H16A H -0.9340 -0.4476 0.6848 0.100 Uiso 1 1 calc R
C17 C -0.8307(5) -0.3839(2) 0.6379(2) 0.0851(16) Uani 1 1 d .
H17A H -0.8883 -0.3912 0.5921 0.102 Uiso 1 1 calc R
C18 C -0.8591(4) -0.2991(2) 0.3955(2) 0.0521(11) Uani 1 1 d .
C19 C -0.9441(5) -0.3562(2) 0.3823(2) 0.0798(15) Uani 1 1 d .
H19A H -0.9349 -0.3889 0.4173 0.096 Uiso 1 1 calc R
C20 C -1.0429(6) -0.3645(3) 0.3166(3) 0.111(2) Uani 1 1 d U
H20A H -1.0968 -0.4038 0.3085 0.133 Uiso 1 1 calc R
C21 C -0.9829(6) -0.2667(3) 0.2764(3) 0.1048(18) Uani 1 1 d U
H21A H -0.9938 -0.2361 0.2394 0.126 Uiso 1 1 calc R
C22 C -0.8810(5) -0.2538(2) 0.3408(2) 0.0813(15) Uani 1 1 d .
H22A H -0.8280 -0.2143 0.3465 0.098 Uiso 1 1 calc R
C23 C -0.1695(4) 0.04973(16) 0.41515(18) 0.0342(9) Uani 1 1 d .
C24 C -0.2673(4) 0.07149(16) 0.34541(18) 0.0368(9) Uani 1 1 d .
C25 C -0.4069(4) 0.08270(18) 0.33808(19) 0.0509(11) Uani 1 1 d .
H25A H -0.4422 0.0743 0.3760 0.061 Uiso 1 1 calc R
C26 C -0.4955(4) 0.1066(2) 0.2743(2) 0.0605(12) Uani 1 1 d .
H26A H -0.5891 0.1151 0.2704 0.073 Uiso 1 1 calc R
C27 C -0.4459(4) 0.11783(17) 0.21698(19) 0.0445(10) Uani 1 1 d .
C28 C -0.3071(4) 0.10324(19) 0.2235(2) 0.0601(12) Uani 1 1 d .
H28A H -0.2729 0.1084 0.1847 0.072 Uiso 1 1 calc R
C29 C -0.2189(4) 0.08101(18) 0.28763(19) 0.0530(11) Uani 1 1 d .
H29A H -0.1253 0.0724 0.2917 0.064 Uiso 1 1 calc R
C30 C -0.5391(4) 0.14580(19) 0.1494(2) 0.0478(10) Uani 1 1 d .
C31 C -0.6250(4) 0.20033(18) 0.15091(19) 0.0490(10) Uani 1 1 d .
H31A H -0.6248 0.2196 0.1940 0.059 Uiso 1 1 calc R
C32 C -0.7116(4) 0.22624(19) 0.0878(2) 0.0477(10) Uani 1 1 d .
C33 C -0.6310(4) 0.14495(19) 0.0233(2) 0.0480(10) Uani 1 1 d .
C34 C -0.5416(4) 0.11903(18) 0.08490(19) 0.0489(10) Uani 1 1 d .
H34A H -0.4827 0.0832 0.0827 0.059 Uiso 1 1 calc R
C35 C -0.8035(4) 0.28512(19) 0.08619(19) 0.0443(10) Uani 1 1 d .
C36 C -0.7717(4) 0.3367(2) 0.13589(19) 0.0519(11) Uani 1 1 d .
H36A H -0.6889 0.3352 0.1729 0.062 Uiso 1 1 calc R
C37 C -0.8624(4) 0.39009(19) 0.13057(19) 0.0493(10) Uani 1 1 d .
H37A H -0.8371 0.4245 0.1641 0.059 Uiso 1 1 calc R
C38 C -1.0166(4) 0.34483(19) 0.0331(2) 0.0483(10) Uani 1 1 d .
H38A H -1.1024 0.3462 -0.0019 0.058 Uiso 1 1 calc R
C39 C -0.9303(4) 0.29075(18) 0.03332(19) 0.0482(10) Uani 1 1 d .
H39A H -0.9565 0.2579 -0.0018 0.058 Uiso 1 1 calc R
C40 C -0.6406(5) 0.1184(2) -0.0477(2) 0.0585(11) Uani 1 1 d .
C41 C -0.7537(5) 0.1351(2) -0.1048(3) 0.0983(16) Uani 1 1 d U
H41A H -0.8258 0.1615 -0.0980 0.118 Uiso 1 1 calc R
C42 C -0.7598(6) 0.1124(3) -0.1727(3) 0.125(2) Uani 1 1 d U
H42A H -0.8378 0.1241 -0.2100 0.150 Uiso 1 1 calc R
C43 C -0.5528(6) 0.0585(2) -0.1337(3) 0.0821(15) Uani 1 1 d .
H43A H -0.4825 0.0323 -0.1427 0.099 Uiso 1 1 calc R
C44 C -0.5395(5) 0.0789(2) -0.0629(2) 0.0709(13) Uani 1 1 d .
H44A H -0.4616 0.0654 -0.0265 0.085 Uiso 1 1 calc R
N1 N -0.2559(3) -0.06885(14) 0.55731(15) 0.0387(7) Uani 1 1 d .
N2 N -0.6486(4) -0.24173(16) 0.47061(18) 0.0677(10) Uani 1 1 d .
N3 N -1.0635(5) -0.3204(3) 0.2663(2) 0.1110(16) Uani 1 1 d U
N4 N -0.9855(3) 0.39556(14) 0.07977(15) 0.0403(8) Uani 1 1 d .
N5 N -0.7163(3) 0.19809(17) 0.02483(17) 0.0556(9) Uani 1 1 d .
N6 N -0.6622(5) 0.0756(2) -0.1870(2) 0.1068(15) Uani 1 1 d U
O1 O -0.2196(2) 0.04058(10) 0.46563(11) 0.0400(6) Uani 1 1 d .
O2 O -0.0418(2) 0.04409(11) 0.41892(12) 0.0430(6) Uani 1 1 d .
O3 O -0.7481(3) -0.42440(12) 0.88502(13) 0.0567(7) Uani 1 1 d .
O4 O -0.9149(3) -0.48198(13) 0.81140(12) 0.0567(7) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O1 113.31(9) 3_556 .
O2 Co1 O3 149.52(10) 3_556 2_456
O1 Co1 O3 97.17(9) . 2_456
O2 Co1 N1 89.68(10) 3_556 .
O1 Co1 N1 87.88(10) . .
O3 Co1 N1 91.61(10) 2_456 .
O2 Co1 N4 90.54(10) 3_556 4_666
O1 Co1 N4 91.44(10) . 4_666
O3 Co1 N4 88.53(10) 2_456 4_666
N1 Co1 N4 179.32(12) . 4_666
O2 Co1 O4 90.32(9) 3_556 2_456
O1 Co1 O4 156.34(9) . 2_456
O3 Co1 O4 59.21(9) 2_456 2_456
N1 Co1 O4 91.15(10) . 2_456
N4 Co1 O4 89.50(10) 4_666 2_456
N1 C1 C2 123.9(3) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 116.4(3) . .
C4 C3 C6 120.3(3) . .
C2 C3 C6 123.3(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N1 C5 C4 124.3(3) . .
N1 C5 H5A 117.8 . .
C4 C5 H5A 117.8 . .
C7 C6 N2 119.3(3) . .
C7 C6 C3 123.2(3) . .
N2 C6 C3 117.4(3) . .
C6 C7 C8 120.2(3) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.4(3) . .
C9 C8 C11 118.4(3) . .
C7 C8 C11 121.2(3) . .
C8 C9 C10 120.8(3) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C9 C10 N2 122.4(3) . .
C9 C10 C18 119.6(4) . .
N2 C10 C18 117.9(4) . .
C12 C11 C17 116.2(4) . .
C12 C11 C8 124.0(4) . .
C17 C11 C8 119.9(4) . .
C11 C12 C13 122.7(4) . .
C11 C12 H12A 118.7 . .
C13 C12 H12A 118.7 . .
C14 C13 C12 120.9(4) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C16 C14 C13 117.5(4) . .
C16 C14 C15 120.9(4) . .
C13 C14 C15 121.6(4) . .
O4 C15 O3 120.8(4) . .
O4 C15 C14 120.4(4) . .
O3 C15 C14 118.8(4) . .
C14 C16 C17 121.2(4) . .
C14 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C11 C17 C16 121.5(4) . .
C11 C17 H17A 119.2 . .
C16 C17 H17A 119.2 . .
C22 C18 C19 115.7(4) . .
C22 C18 C10 123.1(4) . .
C19 C18 C10 121.1(4) . .
C18 C19 C20 119.9(5) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
N3 C20 C19 123.2(5) . .
N3 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
N3 C21 C22 122.5(5) . .
N3 C21 H21A 118.7 . .
C22 C21 H21A 118.7 . .
C18 C22 C21 120.1(5) . .
C18 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
O1 C23 O2 124.9(3) . .
O1 C23 C24 117.9(3) . .
O2 C23 C24 117.2(3) . .
C25 C24 C29 118.8(3) . .
C25 C24 C23 120.7(3) . .
C29 C24 C23 120.5(3) . .
C24 C25 C26 120.4(4) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C27 C26 C25 120.7(3) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C26 C27 C28 118.7(3) . .
C26 C27 C30 120.9(3) . .
C28 C27 C30 120.4(3) . .
C27 C28 C29 120.2(4) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C24 C29 C28 121.2(3) . .
C24 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C34 C30 C31 118.4(3) . .
C34 C30 C27 121.7(4) . .
C31 C30 C27 119.9(4) . .
C30 C31 C32 119.7(4) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
N5 C32 C31 121.3(4) . .
N5 C32 C35 116.8(3) . .
C31 C32 C35 122.0(4) . .
N5 C33 C34 121.1(4) . .
N5 C33 C40 115.4(4) . .
C34 C33 C40 123.5(4) . .
C30 C34 C33 120.5(4) . .
C30 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
C36 C35 C39 116.3(4) . .
C36 C35 C32 123.5(4) . .
C39 C35 C32 120.2(4) . .
C37 C36 C35 120.0(4) . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
N4 C37 C36 123.9(3) . .
N4 C37 H37A 118.1 . .
C36 C37 H37A 118.1 . .
N4 C38 C39 124.2(3) . .
N4 C38 H38A 117.9 . .
C39 C38 H38A 117.9 . .
C38 C39 C35 119.9(4) . .
C38 C39 H39A 120.0 . .
C35 C39 H39A 120.0 . .
C44 C40 C41 115.7(4) . .
C44 C40 C33 124.1(4) . .
C41 C40 C33 120.1(4) . .
C40 C41 C42 120.2(5) . .
C40 C41 H41A 119.9 . .
C42 C41 H41A 119.9 . .
N6 C42 C41 123.8(6) . .
N6 C42 H42A 118.1 . .
C41 C42 H42A 118.1 . .
N6 C43 C44 121.9(5) . .
N6 C43 H43A 119.1 . .
C44 C43 H43A 119.1 . .
C40 C44 C43 120.7(4) . .
C40 C44 H44A 119.7 . .
C43 C44 H44A 119.7 . .
C5 N1 C1 115.5(3) . .
C5 N1 Co1 120.5(2) . .
C1 N1 Co1 123.8(2) . .
C6 N2 C10 117.0(3) . .
C20 N3 C21 118.3(5) . .
C38 N4 C37 115.6(3) . .
C38 N4 Co1 121.2(2) . 4_465
C37 N4 Co1 123.1(3) . 4_465
C32 N5 C33 119.0(3) . .
C42 N6 C43 117.7(5) . .
C23 O1 Co1 129.7(2) . .
C23 O2 Co1 147.0(2) . 3_556
C15 O3 Co1 93.2(2) . 2_446
C15 O4 Co1 86.7(2) . 2_446
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.984(2) 3_556
Co1 O1 2.045(2) .
Co1 O3 2.132(2) 2_456
Co1 N1 2.144(3) .
Co1 N4 2.156(3) 4_666
Co1 O4 2.278(2) 2_456
C1 N1 1.339(4) .
C1 C2 1.382(4) .
C1 H1A 0.9300 .
C2 C3 1.389(4) .
C2 H2A 0.9300 .
C3 C4 1.378(4) .
C3 C6 1.486(4) .
C4 C5 1.370(4) .
C4 H4A 0.9300 .
C5 N1 1.335(4) .
C5 H5A 0.9300 .
C6 C7 1.378(4) .
C6 N2 1.398(4) .
C7 C8 1.387(4) .
C7 H7A 0.9300 .
C8 C9 1.323(4) .
C8 C11 1.490(4) .
C9 C10 1.332(4) .
C9 H9A 0.9300 .
C10 N2 1.398(4) .
C10 C18 1.480(5) .
C11 C12 1.362(4) .
C11 C17 1.374(5) .
C12 C13 1.376(5) .
C12 H12A 0.9300 .
C13 C14 1.364(4) .
C13 H13A 0.9300 .
C14 C16 1.362(5) .
C14 C15 1.502(5) .
C15 O4 1.251(4) .
C15 O3 1.260(4) .
C16 C17 1.387(5) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C22 1.369(5) .
C18 C19 1.389(5) .
C19 C20 1.391(6) .
C19 H19A 0.9300 .
C20 N3 1.290(6) .
C20 H20A 0.9300 .
C21 N3 1.311(6) .
C21 C22 1.400(6) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O1 1.251(4) .
C23 O2 1.260(4) .
C23 C24 1.499(4) .
C24 C25 1.376(4) .
C24 C29 1.375(4) .
C25 C26 1.392(4) .
C25 H25A 0.9300 .
C26 C27 1.379(4) .
C26 H26A 0.9300 .
C27 C28 1.384(4) .
C27 C30 1.491(4) .
C28 C29 1.385(4) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C34 1.371(4) .
C30 C31 1.382(4) .
C31 C32 1.390(4) .
C31 H31A 0.9300 .
C32 N5 1.349(4) .
C32 C35 1.475(5) .
C33 N5 1.357(4) .
C33 C34 1.379(4) .
C33 C40 1.473(5) .
C34 H34A 0.9300 .
C35 C36 1.384(4) .
C35 C39 1.390(4) .
C36 C37 1.373(4) .
C36 H36A 0.9300 .
C37 N4 1.345(4) .
C37 H37A 0.9300 .
C38 N4 1.334(4) .
C38 C39 1.371(4) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C44 1.376(5) .
C40 C41 1.382(5) .
C41 C42 1.397(6) .
C41 H41A 0.9300 .
C42 N6 1.310(6) .
C42 H42A 0.9300 .
C43 N6 1.321(5) .
C43 C44 1.423(5) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
N4 Co1 2.156(3) 4_465
O2 Co1 1.984(2) 3_556
O3 Co1 2.132(2) 2_446
O4 Co1 2.278(2) 2_446
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
N1 C1 C2 C3 -0.1(6) . .
C1 C2 C3 C4 1.1(5) . .
C1 C2 C3 C6 -175.9(3) . .
C2 C3 C4 C5 -0.9(5) . .
C6 C3 C4 C5 176.2(3) . .
C3 C4 C5 N1 -0.3(6) . .
C4 C3 C6 C7 -146.2(4) . .
C2 C3 C6 C7 30.7(5) . .
C4 C3 C6 N2 30.5(5) . .
C2 C3 C6 N2 -152.6(3) . .
N2 C6 C7 C8 -0.7(5) . .
C3 C6 C7 C8 175.9(3) . .
C6 C7 C8 C9 -0.3(6) . .
C6 C7 C8 C11 179.7(3) . .
C7 C8 C9 C10 0.1(6) . .
C11 C8 C9 C10 -179.8(3) . .
C8 C9 C10 N2 1.1(6) . .
C8 C9 C10 C18 -176.1(3) . .
C9 C8 C11 C12 179.6(4) . .
C7 C8 C11 C12 -0.3(6) . .
C9 C8 C11 C17 -1.0(6) . .
C7 C8 C11 C17 179.1(4) . .
C17 C11 C12 C13 1.0(7) . .
C8 C11 C12 C13 -179.6(4) . .
C11 C12 C13 C14 -1.8(7) . .
C12 C13 C14 C16 2.0(6) . .
C12 C13 C14 C15 -175.1(4) . .
C16 C14 C15 O4 5.3(6) . .
C13 C14 C15 O4 -177.7(4) . .
C16 C14 C15 O3 -171.5(4) . .
C13 C14 C15 O3 5.5(6) . .
C13 C14 C16 C17 -1.5(7) . .
C15 C14 C16 C17 175.6(4) . .
C12 C11 C17 C16 -0.5(7) . .
C8 C11 C17 C16 -179.9(4) . .
C14 C16 C17 C11 0.7(8) . .
C9 C10 C18 C22 154.4(4) . .
N2 C10 C18 C22 -22.9(6) . .
C9 C10 C18 C19 -21.8(6) . .
N2 C10 C18 C19 160.9(4) . .
C22 C18 C19 C20 0.3(6) . .
C10 C18 C19 C20 176.8(4) . .
C18 C19 C20 N3 -1.8(8) . .
C19 C18 C22 C21 -0.6(7) . .
C10 C18 C22 C21 -176.9(4) . .
N3 C21 C22 C18 2.2(8) . .
O1 C23 C24 C25 1.7(5) . .
O2 C23 C24 C25 -176.2(3) . .
O1 C23 C24 C29 -178.7(3) . .
O2 C23 C24 C29 3.5(5) . .
C29 C24 C25 C26 -3.3(5) . .
C23 C24 C25 C26 176.3(3) . .
C24 C25 C26 C27 1.6(6) . .
C25 C26 C27 C28 1.6(6) . .
C25 C26 C27 C30 -177.7(3) . .
C26 C27 C28 C29 -3.1(6) . .
C30 C27 C28 C29 176.2(3) . .
C25 C24 C29 C28 1.8(5) . .
C23 C24 C29 C28 -177.9(3) . .
C27 C28 C29 C24 1.5(6) . .
C26 C27 C30 C34 -134.9(4) . .
C28 C27 C30 C34 45.7(5) . .
C26 C27 C30 C31 45.5(5) . .
C28 C27 C30 C31 -133.9(4) . .
C34 C30 C31 C32 0.4(6) . .
C27 C30 C31 C32 180.0(3) . .
C30 C31 C32 N5 1.7(6) . .
C30 C31 C32 C35 -178.9(3) . .
C31 C30 C34 C33 -1.8(6) . .
C27 C30 C34 C33 178.6(3) . .
N5 C33 C34 C30 1.2(6) . .
C40 C33 C34 C30 -179.4(3) . .
N5 C32 C35 C36 -150.1(4) . .
C31 C32 C35 C36 30.4(6) . .
N5 C32 C35 C39 30.5(5) . .
C31 C32 C35 C39 -148.9(4) . .
C39 C35 C36 C37 -1.0(5) . .
C32 C35 C36 C37 179.6(3) . .
C35 C36 C37 N4 1.5(6) . .
N4 C38 C39 C35 2.5(6) . .
C36 C35 C39 C38 -0.8(5) . .
C32 C35 C39 C38 178.5(3) . .
N5 C33 C40 C44 161.0(4) . .
C34 C33 C40 C44 -18.4(6) . .
N5 C33 C40 C41 -16.3(6) . .
C34 C33 C40 C41 164.3(4) . .
C44 C40 C41 C42 -0.4(7) . .
C33 C40 C41 C42 177.2(4) . .
C40 C41 C42 N6 -0.7(9) . .
C41 C40 C44 C43 1.1(6) . .
C33 C40 C44 C43 -176.4(4) . .
N6 C43 C44 C40 -0.9(7) . .
C4 C5 N1 C1 1.3(5) . .
C4 C5 N1 Co1 -174.5(3) . .
C2 C1 N1 C5 -1.1(5) . .
C2 C1 N1 Co1 174.5(3) . .
O2 Co1 N1 C5 -133.2(3) 3_556 .
O1 Co1 N1 C5 -19.8(3) . .
O3 Co1 N1 C5 77.3(3) 2_456 .
N4 Co1 N1 C5 -24(9) 4_666 .
O4 Co1 N1 C5 136.5(3) 2_456 .
O2 Co1 N1 C1 51.4(3) 3_556 .
O1 Co1 N1 C1 164.7(3) . .
O3 Co1 N1 C1 -98.2(3) 2_456 .
N4 Co1 N1 C1 160(9) 4_666 .
O4 Co1 N1 C1 -38.9(3) 2_456 .
C7 C6 N2 C10 1.7(5) . .
C3 C6 N2 C10 -175.1(3) . .
C9 C10 N2 C6 -2.0(5) . .
C18 C10 N2 C6 175.2(3) . .
C19 C20 N3 C21 3.3(9) . .
C22 C21 N3 C20 -3.5(9) . .
C39 C38 N4 C37 -2.1(5) . .
C39 C38 N4 Co1 174.5(3) . 4_465
C36 C37 N4 C38 0.0(5) . .
C36 C37 N4 Co1 -176.5(3) . 4_465
C31 C32 N5 C33 -2.3(6) . .
C35 C32 N5 C33 178.2(3) . .
C34 C33 N5 C32 0.9(5) . .
C40 C33 N5 C32 -178.6(3) . .
C41 C42 N6 C43 0.9(9) . .
C44 C43 N6 C42 -0.2(8) . .
O2 C23 O1 Co1 2.2(5) . .
C24 C23 O1 Co1 -175.45(19) . .
O2 Co1 O1 C23 -35.9(3) 3_556 .
O3 Co1 O1 C23 144.0(3) 2_456 .
N1 Co1 O1 C23 -124.6(3) . .
N4 Co1 O1 C23 55.3(3) 4_666 .
O4 Co1 O1 C23 147.4(3) 2_456 .
O1 C23 O2 Co1 68.9(6) . 3_556
C24 C23 O2 Co1 -113.4(4) . 3_556
O4 C15 O3 Co1 -3.1(4) . 2_446
C14 C15 O3 Co1 173.7(3) . 2_446
O3 C15 O4 Co1 2.9(4) . 2_446
C14 C15 O4 Co1 -173.8(3) . 2_446
