#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:16:19 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/57/7225789.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_7225789
loop_
_publ_author_name
'Hall, Gregory S.'
'Angeles, Melissa J.'
'Hicks, Jamie'
'Turner, David R.'
_publ_section_title
;
 Centric and acentric networks using low-symmetry heterotopic
 carboxylate/pyridyl ligands
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6614
_journal_paper_doi               10.1039/C6CE01000H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
C28 H24 Co N6 O4, 3.5(C3 H7 N O)'
;
_chemical_formula_sum            'C38.5 H48.5 Co N9.5 O7.5'
_chemical_formula_weight         823.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.058(3)
_cell_length_b                   17.418(4)
_cell_length_c                   20.041(4)
_cell_measurement_reflns_used    43932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.309
_cell_measurement_theta_min      1.585
_cell_volume                     4329.9(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43932
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_min         1.585
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.454
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
Electron count equates to approx. 1 DMF per formula unit.
Included in cell contents during refinement.
;
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         12186
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2908
_refine_ls_wR_factor_ref         0.3118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9097
_reflns_number_total             12186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01000h2.cif
_cod_data_source_block           p21c_sq
_cod_depositor_comments
'Adding full bibliography for 7225789--7225801.cif.'
_cod_original_cell_volume        4329.8(17)
_cod_original_formula_sum        'C38.50 H48.50 Co N9.50 O7.50'
_cod_database_code               7225789
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.995
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66637(3) 0.17326(2) 0.71590(2) 0.04729(17) Uani 1 1 d . . . . .
O1 O 0.6744(2) 0.27755(11) 0.66030(12) 0.0542(5) Uani 1 1 d . . . . .
O2 O 0.6476(2) 0.27924(12) 0.76293(11) 0.0545(5) Uani 1 1 d . . . . .
O3 O 0.27502(16) -0.09385(13) 0.34143(11) 0.0508(5) Uani 1 1 d . . . . .
O4 O 0.1586(2) -0.15891(17) 0.25892(14) 0.0670(6) Uani 1 1 d . . . . .
N1 N 0.6621(2) 0.39768(13) 0.29915(12) 0.0456(5) Uani 1 1 d . . . . .
N2 N 0.63771(19) 0.51222(12) 0.52061(12) 0.0445(5) Uani 1 1 d . . . . .
N3 N 0.6287(2) 0.55380(12) 0.57505(14) 0.0520(6) Uani 1 1 d . . . . .
H3N H 0.6217 0.6040 0.5720 0.062 Uiso 1 1 calc R U . . .
N4 N 0.5016(2) 0.16105(13) 0.65833(13) 0.0474(5) Uani 1 1 d . . . . .
N5A N 0.1518(9) 0.0702(5) 0.4930(6) 0.0488(18) Uani 0.5 1 d . . P A 2
N5B N 0.1465(12) 0.0976(6) 0.4886(8) 0.069(3) Uani 0.5 1 d . . P B 1
N6A N 0.0489(9) 0.0514(7) 0.4546(8) 0.073(3) Uani 0.5 1 d . . P A 2
H6AN H -0.0056 0.0720 0.4652 0.087 Uiso 0.5 1 calc R U P A 2
N6B N 0.0455(11) 0.0849(7) 0.4488(9) 0.085(4) Uani 0.5 1 d . . P B 1
H6BN H -0.0086 0.1081 0.4578 0.102 Uiso 0.5 1 calc R U P B 1
C1 C 0.6433(2) 0.37029(15) 0.35617(15) 0.0462(6) Uani 1 1 d . . . . .
H1 H 0.6348 0.3164 0.3597 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6353(2) 0.41593(14) 0.41027(15) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.6231 0.3932 0.4502 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6452(2) 0.49574(14) 0.40678(14) 0.0447(5) Uani 1 1 d . . . . .
C4 C 0.6659(3) 0.52409(15) 0.34712(16) 0.0535(7) Uani 1 1 d . . . . .
H4 H 0.6745 0.5777 0.3420 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6739(3) 0.47409(16) 0.29552(16) 0.0545(7) Uani 1 1 d . . . . .
H5 H 0.6883 0.4947 0.2555 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6325(3) 0.54674(14) 0.46260(15) 0.0493(6) Uani 1 1 d . . . . .
C7 C 0.6141(4) 0.63192(17) 0.4502(2) 0.0673(9) Uani 1 1 d . . . . .
H7A H 0.5710 0.6513 0.4788 0.101 Uiso 1 1 calc R U . . .
H7B H 0.5757 0.6412 0.4004 0.101 Uiso 1 1 calc R U . . .
H7C H 0.6837 0.6585 0.4634 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6308(2) 0.51554(14) 0.63626(15) 0.0448(5) Uani 1 1 d . . . . .
C9 C 0.6452(2) 0.43622(14) 0.64312(14) 0.0434(5) Uani 1 1 d . . . . .
H9 H 0.6552 0.4072 0.6055 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6450(2) 0.39963(15) 0.70447(14) 0.0426(5) Uani 1 1 d . . . . .
C11 C 0.6320(2) 0.44140(18) 0.76095(16) 0.0511(6) Uani 1 1 d . . . . .
H11 H 0.6321 0.4163 0.8031 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6189(3) 0.52065(18) 0.75379(17) 0.0536(7) Uani 1 1 d . . . . .
H12 H 0.6103 0.5498 0.7918 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6181(2) 0.55779(16) 0.69294(16) 0.0496(6) Uani 1 1 d . . . . .
H13 H 0.6091 0.6119 0.6893 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6574(2) 0.31409(16) 0.70961(14) 0.0450(6) Uani 1 1 d . . . . .
C15 C 0.4700(3) 0.1093(3) 0.60656(16) 0.0635(9) Uani 1 1 d . . . . .
H15 H 0.5231 0.0786 0.5961 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3637(3) 0.0989(4) 0.5680(2) 0.0896(16) Uani 1 1 d . . . . .
H16 H 0.3452 0.0619 0.5314 0.108 Uiso 1 1 calc R U . . .
C17 C 0.2822(3) 0.1419(3) 0.58172(17) 0.0645(9) Uani 1 1 d . . . . .
C18 C 0.3174(3) 0.19600(18) 0.63533(19) 0.0558(7) Uani 1 1 d . . . . .
H18 H 0.2666 0.2283 0.6467 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4254(3) 0.20275(16) 0.6717(2) 0.0586(8) Uani 1 1 d . . . . .
H19 H 0.4466 0.2394 0.7086 0.070 Uiso 1 1 calc R U . . .
C20A C 0.1722(10) 0.1162(6) 0.5440(6) 0.057(2) Uani 0.5 1 d . . P A 2
C20B C 0.1644(10) 0.1459(7) 0.5391(7) 0.061(3) Uani 0.5 1 d . . P B 1
C21A C 0.0827(12) 0.1548(7) 0.5666(8) 0.082(3) Uani 0.5 1 d . . P A 2
H21A H 0.1150 0.1848 0.6094 0.123 Uiso 0.5 1 calc R U P A 2
H21B H 0.0352 0.1154 0.5758 0.123 Uiso 0.5 1 calc R U P A 2
H21C H 0.0408 0.1889 0.5291 0.123 Uiso 0.5 1 calc R U P A 2
C21B C 0.0789(10) 0.1930(9) 0.5553(9) 0.091(5) Uani 0.5 1 d . . P B 1
H21D H 0.1061 0.2451 0.5686 0.136 Uiso 0.5 1 calc R U P B 1
H21E H 0.0600 0.1693 0.5943 0.136 Uiso 0.5 1 calc R U P B 1
H21F H 0.0148 0.1952 0.5137 0.136 Uiso 0.5 1 calc R U P B 1
C22A C 0.0290(11) -0.0010(7) 0.3980(7) 0.069(3) Uani 0.5 1 d . . P A 2
C22B C 0.0275(9) 0.0344(8) 0.3929(8) 0.076(4) Uani 0.5 1 d . . P B 1
C23A C 0.1136(14) -0.0349(6) 0.3816(9) 0.050(3) Uani 0.5 1 d . . P A 2
H23A H 0.1860 -0.0242 0.4086 0.059 Uiso 0.5 1 calc R U P A 2
C23B C 0.1096(14) -0.0091(7) 0.3808(9) 0.055(3) Uani 0.5 1 d . . P B 1
H23B H 0.1810 -0.0050 0.4120 0.065 Uiso 0.5 1 calc R U P B 1
C24A C 0.0905(12) -0.0856(6) 0.3238(9) 0.052(2) Uani 0.5 1 d . . P A 2
C24B C 0.0884(11) -0.0583(6) 0.3237(8) 0.049(2) Uani 0.5 1 d . . P B 1
C25A C -0.0158(8) -0.1046(7) 0.2870(5) 0.071(2) Uani 0.5 1 d . . P A 2
H25A H -0.0313 -0.1411 0.2499 0.086 Uiso 0.5 1 calc R U P A 2
C25B C -0.0161(7) -0.0639(6) 0.2755(5) 0.064(2) Uani 0.5 1 d . . P B 1
H25B H -0.0309 -0.0972 0.2361 0.076 Uiso 0.5 1 calc R U P B 1
C26A C -0.1005(9) -0.0689(9) 0.3054(7) 0.088(3) Uani 0.5 1 d . . P A 2
H26A H -0.1734 -0.0797 0.2796 0.106 Uiso 0.5 1 calc R U P A 2
C26B C -0.0966(7) -0.0195(9) 0.2872(5) 0.083(3) Uani 0.5 1 d . . P B 1
H26B H -0.1681 -0.0228 0.2557 0.100 Uiso 0.5 1 calc R U P B 1
C27A C -0.0769(9) -0.0190(8) 0.3602(7) 0.087(3) Uani 0.5 1 d . . P A 2
H27A H -0.1340 0.0041 0.3730 0.104 Uiso 0.5 1 calc R U P A 2
C27B C -0.0741(8) 0.0297(9) 0.3443(6) 0.092(4) Uani 0.5 1 d . . P B 1
H27B H -0.1302 0.0611 0.3502 0.110 Uiso 0.5 1 calc R U P B 1
C28 C 0.1785(3) -0.1104(2) 0.30729(16) 0.0560(7) Uani 1 1 d . . . . .
O5 O 0.5782(3) 0.71213(13) 0.5931(2) 0.0998(11) Uani 1 1 d D . . . .
C29 C 0.6331(4) 0.7706(2) 0.5936(2) 0.0792(11) Uani 1 1 d D . . . .
H29 H 0.6766 0.7706 0.5634 0.095 Uiso 1 1 calc R U . . .
N7 N 0.6369(3) 0.83314(17) 0.63260(17) 0.0669(8) Uani 1 1 d D . . . .
C30 C 0.5747(6) 0.8379(3) 0.6793(3) 0.107(2) Uani 1 1 d D . . . .
H30A H 0.5874 0.8876 0.7034 0.161 Uiso 0.5 1 calc R U P . .
H30B H 0.4980 0.8329 0.6527 0.161 Uiso 0.5 1 calc R U P . .
H30C H 0.5957 0.7965 0.7140 0.161 Uiso 0.5 1 calc R U P . .
H30D H 0.5334 0.7904 0.6767 0.161 Uiso 0.5 1 calc R U P . .
H30E H 0.6227 0.8451 0.7274 0.161 Uiso 0.5 1 calc R U P . .
H30F H 0.5250 0.8815 0.6661 0.161 Uiso 0.5 1 calc R U P . .
C31 C 0.7023(5) 0.8979(3) 0.6294(3) 0.1009(17) Uani 1 1 d D . . . .
H31A H 0.6937 0.9376 0.6619 0.151 Uiso 0.5 1 calc R U P . .
H31B H 0.7781 0.8821 0.6427 0.151 Uiso 0.5 1 calc R U P . .
H31C H 0.6801 0.9184 0.5815 0.151 Uiso 0.5 1 calc R U P . .
H31D H 0.7409 0.8878 0.5955 0.151 Uiso 0.5 1 calc R U P . .
H31E H 0.6565 0.9433 0.6147 0.151 Uiso 0.5 1 calc R U P . .
H31F H 0.7545 0.9070 0.6759 0.151 Uiso 0.5 1 calc R U P . .
O6 O 0.4205(5) 0.9134(3) 0.5166(4) 0.096(2) Uiso 0.535(7) 1 d D . P C 1
C32 C 0.3706(5) 0.8532(4) 0.4937(4) 0.077(2) Uiso 0.535(7) 1 d D . P C 1
H32 H 0.3971 0.8226 0.4635 0.093 Uiso 0.535(7) 1 calc R U P C 1
N8 N 0.2833(5) 0.8276(3) 0.5078(4) 0.076(2) Uiso 0.535(7) 1 d D . P C 1
C33 C 0.2366(5) 0.8715(4) 0.5506(4) 0.0715(19) Uiso 0.535(7) 1 d D . P C 1
H33A H 0.1736 0.8444 0.5555 0.107 Uiso 0.268(3) 1 calc R U P C 1
H33B H 0.2897 0.8788 0.5971 0.107 Uiso 0.268(3) 1 calc R U P C 1
H33C H 0.2143 0.9217 0.5287 0.107 Uiso 0.268(3) 1 calc R U P C 1
H33D H 0.2782 0.9188 0.5653 0.107 Uiso 0.268(3) 1 calc R U P C 1
H33E H 0.1620 0.8845 0.5238 0.107 Uiso 0.268(3) 1 calc R U P C 1
H33F H 0.2374 0.8416 0.5921 0.107 Uiso 0.268(3) 1 calc R U P C 1
C34 C 0.2249(6) 0.7617(4) 0.4735(4) 0.083(2) Uiso 0.535(7) 1 d D . P C 1
H34A H 0.1638 0.7523 0.4909 0.124 Uiso 0.268(3) 1 calc R U P C 1
H34B H 0.1982 0.7708 0.4227 0.124 Uiso 0.268(3) 1 calc R U P C 1
H34C H 0.2726 0.7169 0.4832 0.124 Uiso 0.268(3) 1 calc R U P C 1
H34D H 0.2593 0.7410 0.4403 0.124 Uiso 0.268(3) 1 calc R U P C 1
H34E H 0.2249 0.7225 0.5085 0.124 Uiso 0.268(3) 1 calc R U P C 1
H34F H 0.1505 0.7765 0.4480 0.124 Uiso 0.268(3) 1 calc R U P C 1
O7 O 0.1686(5) 0.3387(4) 0.6786(3) 0.0776(15) Uiso 0.5 1 d D . P . .
C35 C 0.0893(7) 0.3736(9) 0.6397(6) 0.152(6) Uiso 0.5 1 d D . P . .
H35 H 0.0996 0.4007 0.6011 0.182 Uiso 0.5 1 calc R U P . .
N9 N -0.0088(5) 0.3767(6) 0.6468(5) 0.129(4) Uiso 0.5 1 d D . P . .
C36 C -0.0333(9) 0.3333(11) 0.6998(9) 0.213(12) Uiso 0.5 1 d D . P . .
H36A H -0.1085 0.3424 0.6974 0.320 Uiso 0.25 1 calc R U P . .
H36B H -0.0229 0.2785 0.6926 0.320 Uiso 0.25 1 calc R U P . .
H36C H 0.0144 0.3489 0.7461 0.320 Uiso 0.25 1 calc R U P . .
H36D H 0.0305 0.3042 0.7267 0.320 Uiso 0.25 1 calc R U P . .
H36E H -0.0551 0.3680 0.7314 0.320 Uiso 0.25 1 calc R U P . .
H36F H -0.0924 0.2976 0.6780 0.320 Uiso 0.25 1 calc R U P . .
C37 C -0.0898(9) 0.4281(11) 0.6063(10) 0.215(11) Uiso 0.5 1 d D . P . .
H37A H -0.1558 0.4215 0.6193 0.323 Uiso 0.25 1 calc R U P . .
H37B H -0.0642 0.4811 0.6158 0.323 Uiso 0.25 1 calc R U P . .
H37C H -0.1051 0.4169 0.5562 0.323 Uiso 0.25 1 calc R U P . .
H37D H -0.0610 0.4581 0.5749 0.323 Uiso 0.25 1 calc R U P . .
H37E H -0.1525 0.3986 0.5784 0.323 Uiso 0.25 1 calc R U P . .
H37F H -0.1116 0.4628 0.6379 0.323 Uiso 0.25 1 calc R U P . .
O8 O 0.1533(6) 0.8844(5) 0.5490(5) 0.119(3) Uiso 0.465(7) 1 d D . P C 2
C38 C 0.2085(7) 0.8334(4) 0.5334(7) 0.108(4) Uiso 0.465(7) 1 d D . P C 2
H38 H 0.1819 0.7823 0.5307 0.130 Uiso 0.465(7) 1 calc R U P C 2
N10 N 0.3014(5) 0.8437(4) 0.5200(5) 0.071(2) Uiso 0.465(7) 1 d D . P C 2
C39 C 0.3563(8) 0.9151(5) 0.5347(7) 0.107(4) Uiso 0.465(7) 1 d D . P C 2
H39A H 0.4226 0.9124 0.5217 0.160 Uiso 0.232(3) 1 calc R U P C 2
H39B H 0.3098 0.9558 0.5075 0.160 Uiso 0.232(3) 1 calc R U P C 2
H39C H 0.3744 0.9265 0.5849 0.160 Uiso 0.232(3) 1 calc R U P C 2
H39D H 0.3152 0.9507 0.5544 0.160 Uiso 0.232(3) 1 calc R U P C 2
H39E H 0.4281 0.9073 0.5686 0.160 Uiso 0.232(3) 1 calc R U P C 2
H39F H 0.3634 0.9366 0.4911 0.160 Uiso 0.232(3) 1 calc R U P C 2
C40 C 0.3546(8) 0.7823(5) 0.4969(7) 0.104(4) Uiso 0.465(7) 1 d D . P C 2
H40A H 0.4212 0.8014 0.4901 0.155 Uiso 0.232(3) 1 calc R U P C 2
H40B H 0.3720 0.7415 0.5324 0.155 Uiso 0.232(3) 1 calc R U P C 2
H40C H 0.3071 0.7618 0.4524 0.155 Uiso 0.232(3) 1 calc R U P C 2
H40D H 0.3124 0.7350 0.4932 0.155 Uiso 0.232(3) 1 calc R U P C 2
H40E H 0.3615 0.7950 0.4509 0.155 Uiso 0.232(3) 1 calc R U P C 2
H40F H 0.4264 0.7747 0.5308 0.155 Uiso 0.232(3) 1 calc R U P C 2
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
O3 Co1 N1 98.80(9) 3_656 4_566
O3 Co1 N4 96.83(10) 3_656 .
N1 Co1 N4 95.73(10) 4_566 .
O3 Co1 O2 158.91(9) 3_656 .
N1 Co1 O2 97.13(8) 4_566 .
N4 Co1 O2 95.22(10) . .
O3 Co1 O1 100.87(8) 3_656 .
N1 Co1 O1 158.49(9) 4_566 .
N4 Co1 O1 90.49(9) . .
O2 Co1 O1 61.73(8) . .
O3 Co1 O4 61.14(9) 3_656 3_656
N1 Co1 O4 91.98(11) 4_566 3_656
N4 Co1 O4 157.60(11) . 3_656
O2 Co1 O4 104.67(10) . 3_656
O1 Co1 O4 89.96(11) . 3_656
O3 Co1 C14 130.73(9) 3_656 .
N1 Co1 C14 128.18(9) 4_566 .
N4 Co1 C14 92.76(9) . .
O2 Co1 C14 31.10(8) . .
O1 Co1 C14 30.64(8) . .
O4 Co1 C14 98.93(10) 3_656 .
O3 Co1 C28 30.80(10) 3_656 3_656
N1 Co1 C28 96.67(10) 4_566 3_656
N4 Co1 C28 127.48(11) . 3_656
O2 Co1 C28 133.16(11) . 3_656
O1 Co1 C28 95.79(10) . 3_656
O4 Co1 C28 30.35(10) 3_656 3_656
C14 Co1 C28 117.48(11) . 3_656
C14 O1 Co1 88.32(17) . .
C14 O2 Co1 89.21(16) . .
C28 O3 Co1 91.5(2) . 3_656
C28 O4 Co1 87.1(2) . 3_656
C1 N1 C5 117.1(2) . .
C1 N1 Co1 122.12(17) . 4_565
C5 N1 Co1 120.7(2) . 4_565
C6 N2 N3 119.1(2) . .
N2 N3 C8 118.4(2) . .
C19 N4 C15 117.2(3) . .
C19 N4 Co1 122.4(2) . .
C15 N4 Co1 120.4(2) . .
C20A N5A N6A 122.1(10) . .
N6B N5B C20B 119.0(11) . .
N5A N6A C22A 120.6(9) . .
N5B N6B C22B 118.4(11) . .
N1 C1 C2 123.4(2) . .
C1 C2 C3 120.3(3) . .
C4 C3 C2 116.1(3) . .
C4 C3 C6 122.2(2) . .
C2 C3 C6 121.7(3) . .
C5 C4 C3 119.9(2) . .
N1 C5 C4 123.2(3) . .
N2 C6 C3 114.5(2) . .
N2 C6 C7 124.5(3) . .
C3 C6 C7 121.0(3) . .
N3 C8 C9 121.8(2) . .
N3 C8 C13 119.2(2) . .
C9 C8 C13 119.0(3) . .
C10 C9 C8 120.3(2) . .
C9 C10 C11 120.8(3) . .
C9 C10 C14 119.2(2) . .
C11 C10 C14 119.9(3) . .
C12 C11 C10 118.3(3) . .
C13 C12 C11 121.5(2) . .
C12 C13 C8 119.9(3) . .
O1 C14 O2 120.7(3) . .
O1 C14 C10 119.5(2) . .
O2 C14 C10 119.8(2) . .
O1 C14 Co1 61.04(14) . .
O2 C14 Co1 59.69(14) . .
C10 C14 Co1 176.8(2) . .
N4 C15 C16 122.5(4) . .
C15 C16 C17 121.1(4) . .
C18 C17 C16 115.2(3) . .
C18 C17 C20A 129.5(5) . .
C16 C17 C20A 114.7(5) . .
C18 C17 C20B 115.8(5) . .
C16 C17 C20B 128.2(5) . .
C19 C18 C17 120.1(3) . .
N4 C19 C18 123.8(3) . .
N5A C20A C17 122.4(9) . .
N5A C20A C21A 122.1(12) . .
C17 C20A C21A 115.3(10) . .
N5B C20B C21B 124.5(12) . .
N5B C20B C17 108.6(9) . .
C21B C20B C17 126.8(9) . .
C23A C22A C27A 120.5(12) . .
C23A C22A N6A 120.5(13) . .
C27A C22A N6A 119.0(11) . .
C27B C22B N6B 119.3(10) . .
C27B C22B C23B 117.8(11) . .
N6B C22B C23B 122.7(12) . .
C22A C23A C24A 118.8(15) . .
C24B C23B C22B 120.9(14) . .
C28 C24A C25A 124.9(11) . .
C28 C24A C23A 114.7(13) . .
C25A C24A C23A 120.4(13) . .
C23B C24B C25B 120.7(12) . .
C23B C24B C28 123.4(12) . .
C25B C24B C28 115.9(9) . .
C26A C25A C24A 119.2(10) . .
C26B C25B C24B 118.1(8) . .
C27A C26A C25A 119.6(10) . .
C25B C26B C27B 120.6(8) . .
C26A C27A C22A 121.4(10) . .
C22B C27B C26B 121.8(9) . .
O4 C28 O3 120.2(3) . .
O4 C28 C24A 114.6(6) . .
O3 C28 C24A 124.7(7) . .
O4 C28 C24B 123.7(6) . .
O3 C28 C24B 115.6(5) . .
O4 C28 Co1 62.53(19) . 3_656
O3 C28 Co1 57.71(16) . 3_656
C24A C28 Co1 171.9(6) . 3_656
C24B C28 Co1 171.5(5) . 3_656
O5 C29 N7 126.2(4) . .
C29 N7 C30 120.7(3) . .
C29 N7 C31 122.2(3) . .
C30 N7 C31 117.2(3) . .
O6 C32 N8 126.0(4) . .
C32 N8 C33 120.2(4) . .
C32 N8 C34 122.0(4) . .
C33 N8 C34 117.3(3) . .
O7 C35 N9 126.3(4) . .
C35 N9 C36 120.5(4) . .
C35 N9 C37 122.0(4) . .
C36 N9 C37 117.2(3) . .
O8 C38 N10 126.2(4) . .
C38 N10 C39 120.5(4) . .
C38 N10 C40 122.0(4) . .
C39 N10 C40 117.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.090(2) 3_656
Co1 N1 2.091(2) 4_566
Co1 N4 2.111(3) .
Co1 O2 2.121(2) .
Co1 O1 2.151(2) .
Co1 O4 2.196(3) 3_656
Co1 C14 2.457(3) .
Co1 C28 2.471(4) 3_656
O1 C14 1.253(3) .
O2 C14 1.269(3) .
O3 C28 1.266(4) .
O3 Co1 2.090(2) 3_656
O4 C28 1.250(4) .
O4 Co1 2.196(3) 3_656
N1 C1 1.331(4) .
N1 C5 1.344(3) .
N1 Co1 2.091(2) 4_565
N2 C6 1.292(4) .
N2 N3 1.345(3) .
N3 C8 1.389(4) .
N4 C19 1.325(4) .
N4 C15 1.338(4) .
N5A C20A 1.260(16) .
N5A N6A 1.363(18) .
N5B N6B 1.33(2) .
N5B C20B 1.281(16) .
N6A C22A 1.415(15) .
N6B C22B 1.387(14) .
C1 C2 1.374(4) .
C2 C3 1.400(3) .
C3 C4 1.396(4) .
C3 C6 1.478(4) .
C4 C5 1.381(4) .
C6 C7 1.511(4) .
C8 C9 1.395(3) .
C8 C13 1.406(4) .
C9 C10 1.385(4) .
C10 C11 1.400(3) .
C10 C14 1.499(4) .
C11 C12 1.393(5) .
C12 C13 1.378(5) .
C15 C16 1.374(5) .
C16 C17 1.396(6) .
C17 C18 1.395(6) .
C17 C20A 1.469(14) .
C17 C20B 1.510(12) .
C18 C19 1.376(5) .
C20A C21A 1.534(17) .
C20B C21B 1.500(14) .
C22A C23A 1.380(18) .
C22A C27A 1.389(18) .
C22B C27B 1.381(16) .
C22B C23B 1.394(16) .
C23A C24A 1.411(18) .
C23B C24B 1.386(16) .
C24A C28 1.362(15) .
C24A C25A 1.393(18) .
C24B C25B 1.407(17) .
C24B C28 1.599(12) .
C25A C26A 1.415(16) .
C25B C26B 1.382(13) .
C26A C27A 1.358(17) .
C26B C27B 1.387(13) .
C28 Co1 2.472(4) 3_656
O5 C29 1.244(5) .
C29 N7 1.333(4) .
N7 C30 1.421(5) .
N7 C31 1.429(5) .
O6 C32 1.244(5) .
C32 N8 1.334(4) .
N8 C33 1.421(5) .
N8 C34 1.429(5) .
O7 C35 1.243(5) .
C35 N9 1.333(4) .
N9 C36 1.421(5) .
N9 C37 1.429(5) .
O8 C38 1.244(5) .
C38 N10 1.333(4) .
N10 C39 1.421(5) .
N10 C40 1.429(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 250 77 ' '
2 0.000 0.500 0.500 250 77 ' '
