#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511969.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_4511969
loop_
_publ_author_name
'Mohapatra, Balaram'
'Venkatesh, V.'
'Verma, Sandeep'
_publ_section_title
;
 Crystal Engineering with 2-Aminopurine Containing a Carboxylic Acid
 Pendant
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5042
_journal_paper_doi               10.1021/cg501142v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C16 H20 Co N10 O6'
_chemical_formula_weight         507.35
_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                98.846(3)
_cell_angle_beta                 101.901(3)
_cell_angle_gamma                94.406(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1207(10)
_cell_length_b                   13.2355(19)
_cell_length_c                   14.725(2)
_cell_measurement_reflns_used    5208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     1333.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1340
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8934
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0612
_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)+(0.0950P)²+1.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                4064
_reflns_number_total             5208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501142v_si_002.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511966--4511973.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511969
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 0.5000 0.5000 0.0000 0.015 Uani 1 2 d S
Co2 Co 0.5000 0.0000 0.5000 0.014 Uani 1 2 d S
O2W O 0.7667(4) 0.5927(2) 0.02024(18) 0.030 Uani 1 1 d .
HWB H 0.7885 0.6328 0.0731 0.046 Uiso 1 1 d R
HWA H 0.7614 0.6280 -0.0236 0.046 Uiso 1 1 d R
O2B O 0.6380(4) 0.3789(2) -0.05786(18) 0.030 Uani 1 1 d .
O12A O 0.5126(3) 0.09327(19) 0.39707(16) 0.018 Uani 1 1 d .
O1W O 0.7888(4) -0.0260(2) 0.52132(19) 0.028 Uani 1 1 d .
H2WB H 0.8430 -0.0066 0.5792 0.041 Uiso 1 1 d R
H1WA H 0.8450 0.0078 0.4880 0.041 Uiso 1 1 d R
N1B N 0.5004(4) 0.3877(2) 0.5513(2) 0.020 Uani 1 1 d .
O11A O 0.8289(4) 0.1391(2) 0.41333(18) 0.023 Uani 1 1 d .
N7A N 0.5964(4) 0.4606(2) 0.1360(2) 0.019 Uani 1 1 d .
O1B O 0.4356(5) 0.2390(2) -0.0646(2) 0.044 Uani 1 1 d .
C6A C 0.7449(5) 0.6296(3) 0.2465(2) 0.017 Uani 1 1 d .
H6A H 0.7010 0.6736 0.2052 0.021 Uiso 1 1 calc R
N1A N 0.8532(4) 0.6679(2) 0.3325(2) 0.018 Uani 1 1 d .
N3A N 0.8794(4) 0.4971(2) 0.37127(19) 0.018 Uani 1 1 d .
N9A N 0.7170(4) 0.3629(2) 0.2410(2) 0.018 Uani 1 1 d .
C8A C 0.6119(5) 0.3670(3) 0.1533(2) 0.019 Uani 1 1 d .
H8A H 0.5560 0.3085 0.1097 0.023 Uiso 1 1 calc R
N7B N 0.5709(4) 0.1296(2) 0.6128(2) 0.018 Uani 1 1 d .
C6B C 0.4716(5) 0.2855(3) 0.5390(2) 0.019 Uani 1 1 d .
H6B H 0.3874 0.2488 0.4851 0.022 Uiso 1 1 calc R
N3B N 0.7093(4) 0.3968(2) 0.7062(2) 0.020 Uani 1 1 d .
N9B N 0.7427(4) 0.2262(2) 0.7475(2) 0.020 Uani 1 1 d .
C9B C 0.8654(6) 0.2491(3) 0.8432(2) 0.027 Uani 1 1 d .
H9BA H 0.9083 0.3223 0.8593 0.032 Uiso 1 1 calc R
H9BB H 0.9789 0.2127 0.8448 0.032 Uiso 1 1 calc R
N2A N 1.0210(5) 0.6425(2) 0.4777(2) 0.023 Uani 1 1 d .
H2AA H 1.0633 0.6035 0.5171 0.028 Uiso 1 1 calc R
H2AB H 1.0466 0.7082 0.4932 0.028 Uiso 1 1 calc R
C11B C 0.5961(6) 0.2830(3) -0.0689(2) 0.029 Uani 1 1 d .
C10B C 0.7581(7) 0.2177(3) 0.9162(3) 0.036 Uani 1 1 d .
H10A H 0.7040 0.1463 0.8961 0.043 Uiso 1 1 calc R
H10B H 0.8498 0.2229 0.9758 0.043 Uiso 1 1 calc R
C5A C 0.6989(5) 0.5245(3) 0.2192(2) 0.017 Uani 1 1 d .
C2A C 0.9148(5) 0.6008(3) 0.3916(2) 0.018 Uani 1 1 d .
C4A C 0.7742(5) 0.4638(3) 0.2848(2) 0.016 Uani 1 1 d .
C9A C 0.7651(5) 0.2705(3) 0.2805(2) 0.018 Uani 1 1 d .
H9AA H 0.8821 0.2873 0.3297 0.021 Uiso 1 1 calc R
H9AB H 0.7892 0.2184 0.2316 0.021 Uiso 1 1 calc R
C10A C 0.6021(6) 0.2281(3) 0.3212(3) 0.028 Uani 1 1 d .
H10C H 0.5594 0.2846 0.3591 0.033 Uiso 1 1 calc R
H10D H 0.4941 0.1988 0.2696 0.033 Uiso 1 1 calc R
C11A C 0.6553(5) 0.1468(3) 0.3812(2) 0.017 Uani 1 1 d .
C5B C 0.5675(5) 0.2335(3) 0.6067(2) 0.018 Uani 1 1 d .
C2B C 0.6216(5) 0.4392(3) 0.6315(3) 0.020 Uani 1 1 d .
C4B C 0.6766(5) 0.2943(3) 0.6895(2) 0.019 Uani 1 1 d .
C8B C 0.6770(5) 0.1297(3) 0.6972(3) 0.021 Uani 1 1 d .
H8B H 0.7049 0.0698 0.7205 0.025 Uiso 1 1 calc R
N2B N 0.6506(5) 0.5419(2) 0.6374(2) 0.026 Uani 1 1 d .
H2BA H 0.5938 0.5705 0.5921 0.031 Uiso 1 1 calc R
H2BB H 0.7257 0.5790 0.6864 0.031 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
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
O2B Co1 O2B 180.00(14) 2_665 .
O2B Co1 O2W 86.21(12) 2_665 2_665
O2B Co1 O2W 93.79(12) . 2_665
O2B Co1 O2W 93.79(12) 2_665 .
O2B Co1 O2W 86.21(12) . .
O2W Co1 O2W 180.0 2_665 .
O2B Co1 N7A 90.88(11) 2_665 .
O2B Co1 N7A 89.12(11) . .
O2W Co1 N7A 91.16(11) 2_665 .
O2W Co1 N7A 88.84(11) . .
O2B Co1 N7A 89.12(11) 2_665 2_665
O2B Co1 N7A 90.88(11) . 2_665
O2W Co1 N7A 88.84(11) 2_665 2_665
O2W Co1 N7A 91.16(11) . 2_665
N7A Co1 N7A 180.00(15) . 2_665
O1W Co2 O1W 180.000(1) 2_656 .
O1W Co2 O12A 95.40(10) 2_656 2_656
O1W Co2 O12A 84.60(10) . 2_656
O1W Co2 O12A 84.60(10) 2_656 .
O1W Co2 O12A 95.40(10) . .
O12A Co2 O12A 180.0 2_656 .
O1W Co2 N7B 89.74(11) 2_656 .
O1W Co2 N7B 90.26(11) . .
O12A Co2 N7B 87.43(10) 2_656 .
O12A Co2 N7B 92.57(10) . .
O1W Co2 N7B 90.26(11) 2_656 2_656
O1W Co2 N7B 89.74(11) . 2_656
O12A Co2 N7B 92.57(10) 2_656 2_656
O12A Co2 N7B 87.43(10) . 2_656
N7B Co2 N7B 180.000(1) . 2_656
Co1 O2W HWB 109.5 . .
Co1 O2W HWA 109.5 . .
HWB O2W HWA 109.5 . .
C11B O2B Co1 130.3(3) . .
C11A O12A Co2 130.6(2) . .
Co2 O1W H2WB 109.5 . .
Co2 O1W H1WA 109.5 . .
H2WB O1W H1WA 109.5 . .
C6B N1B C2B 118.6(3) . .
C8A N7A C5A 104.4(3) . .
C8A N7A Co1 125.5(2) . .
C5A N7A Co1 128.4(2) . .
N1A C6A C5A 119.8(3) . .
N1A C6A H6A 120.1 . .
C5A C6A H6A 120.1 . .
C6A N1A C2A 118.5(3) . .
C4A N3A C2A 112.5(3) . .
C8A N9A C4A 106.1(3) . .
C8A N9A C9A 127.3(3) . .
C4A N9A C9A 126.5(3) . .
N7A C8A N9A 114.1(3) . .
N7A C8A H8A 122.9 . .
N9A C8A H8A 122.9 . .
C8B N7B C5B 104.2(3) . .
C8B N7B Co2 125.4(2) . .
C5B N7B Co2 127.9(2) . .
N1B C6B C5B 120.0(3) . .
N1B C6B H6B 120.0 . .
C5B C6B H6B 120.0 . .
C4B N3B C2B 112.3(3) . .
C8B N9B C4B 106.3(3) . .
C8B N9B C9B 125.3(3) . .
C4B N9B C9B 128.3(3) . .
N9B C9B C10B 111.8(4) . .
N9B C9B H9BA 109.3 . .
C10B C9B H9BA 109.3 . .
N9B C9B H9BB 109.3 . .
C10B C9B H9BB 109.3 . .
H9BA C9B H9BB 107.9 . .
C2A N2A H2AA 120.0 . .
C2A N2A H2AB 120.0 . .
H2AA N2A H2AB 120.0 . .
O2B C11B O1B 124.9(4) . .
O2B C11B C10B 116.0(4) . 1_554
O1B C11B C10B 119.0(4) . 1_554
C11B C10B C9B 113.6(3) 1_556 .
C11B C10B H10A 108.8 1_556 .
C9B C10B H10A 108.8 . .
C11B C10B H10B 108.8 1_556 .
C9B C10B H10B 108.8 . .
H10A C10B H10B 107.7 . .
C6A C5A C4A 116.3(3) . .
C6A C5A N7A 134.2(3) . .
C4A C5A N7A 109.3(3) . .
N2A C2A N3A 117.2(3) . .
N2A C2A N1A 116.6(3) . .
N3A C2A N1A 126.2(3) . .
N3A C4A N9A 127.4(3) . .
N3A C4A C5A 126.6(3) . .
N9A C4A C5A 105.9(3) . .
N9A C9A C10A 111.1(3) . .
N9A C9A H9AA 109.4 . .
C10A C9A H9AA 109.4 . .
N9A C9A H9AB 109.4 . .
C10A C9A H9AB 109.4 . .
H9AA C9A H9AB 108.0 . .
C11A C10A C9A 114.4(3) . .
C11A C10A H10C 108.6 . .
C9A C10A H10C 108.6 . .
C11A C10A H10D 108.6 . .
C9A C10A H10D 108.6 . .
H10C C10A H10D 107.6 . .
O11A C11A O12A 125.4(3) . .
O11A C11A C10A 119.5(3) . .
O12A C11A C10A 115.1(3) . .
C6B C5B N7B 133.2(3) . .
C6B C5B C4B 116.5(3) . .
N7B C5B C4B 110.2(3) . .
N2B C2B N1B 115.4(3) . .
N2B C2B N3B 118.4(3) . .
N1B C2B N3B 126.1(3) . .
N3B C4B N9B 128.5(3) . .
N3B C4B C5B 126.0(3) . .
N9B C4B C5B 105.5(3) . .
N7B C8B N9B 113.6(3) . .
N7B C8B H8B 123.2 . .
N9B C8B H8B 123.2 . .
C2B N2B H2BA 120.0 . .
C2B N2B H2BB 120.0 . .
H2BA N2B H2BB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2B 2.104(3) 2_665
Co1 O2B 2.104(3) .
Co1 O2W 2.120(3) 2_665
Co1 O2W 2.120(3) .
Co1 N7A 2.136(3) .
Co1 N7A 2.136(3) 2_665
Co2 O1W 2.079(2) 2_656
Co2 O1W 2.079(2) .
Co2 O12A 2.108(2) 2_656
Co2 O12A 2.108(2) .
Co2 N7B 2.145(3) .
Co2 N7B 2.145(3) 2_656
O2W HWB 0.8500 .
O2W HWA 0.8500 .
O2B C11B 1.259(5) .
O12A C11A 1.275(4) .
O1W H2WB 0.8499 .
O1W H1WA 0.8501 .
N1B C6B 1.331(5) .
N1B C2B 1.359(5) .
O11A C11A 1.247(4) .
N7A C8A 1.310(5) .
N7A C5A 1.403(4) .
O1B C11B 1.260(6) .
C6A N1A 1.341(5) .
C6A C5A 1.380(5) .
C6A H6A 0.9300 .
N1A C2A 1.371(5) .
N3A C4A 1.326(4) .
N3A C2A 1.352(5) .
N9A C8A 1.363(4) .
N9A C4A 1.381(5) .
N9A C9A 1.467(4) .
C8A H8A 0.9300 .
N7B C8B 1.314(5) .
N7B C5B 1.393(5) .
C6B C5B 1.392(5) .
C6B H6B 0.9300 .
N3B C4B 1.334(5) .
N3B C2B 1.370(5) .
N9B C8B 1.369(5) .
N9B C4B 1.378(5) .
N9B C9B 1.470(5) .
C9B C10B 1.529(6) .
C9B H9BA 0.9700 .
C9B H9BB 0.9700 .
N2A C2A 1.344(5) .
N2A H2AA 0.8600 .
N2A H2AB 0.8600 .
C11B C10B 1.525(6) 1_554
C10B C11B 1.525(6) 1_556
C10B H10A 0.9700 .
C10B H10B 0.9700 .
C5A C4A 1.400(5) .
C9A C10A 1.520(5) .
C9A H9AA 0.9700 .
C9A H9AB 0.9700 .
C10A C11A 1.518(5) .
C10A H10C 0.9700 .
C10A H10D 0.9700 .
C5B C4B 1.395(5) .
C2B N2B 1.346(5) .
C8B H8B 0.9300 .
N2B H2BA 0.8600 .
N2B H2BB 0.8600 .
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
O2B Co1 O2B C11B -78(100) 2_665 .
O2W Co1 O2B C11B -20.6(3) 2_665 .
O2W Co1 O2B C11B 159.4(3) . .
N7A Co1 O2B C11B 70.5(3) . .
N7A Co1 O2B C11B -109.5(3) 2_665 .
O1W Co2 O12A C11A 156.4(3) 2_656 .
O1W Co2 O12A C11A -23.6(3) . .
O12A Co2 O12A C11A -101(100) 2_656 .
N7B Co2 O12A C11A 66.9(3) . .
N7B Co2 O12A C11A -113.1(3) 2_656 .
O2B Co1 N7A C8A 144.4(3) 2_665 .
O2B Co1 N7A C8A -35.6(3) . .
O2W Co1 N7A C8A 58.2(3) 2_665 .
O2W Co1 N7A C8A -121.8(3) . .
N7A Co1 N7A C8A -28(100) 2_665 .
O2B Co1 N7A C5A -53.0(3) 2_665 .
O2B Co1 N7A C5A 127.0(3) . .
O2W Co1 N7A C5A -139.2(3) 2_665 .
O2W Co1 N7A C5A 40.8(3) . .
N7A Co1 N7A C5A 135(100) 2_665 .
C5A C6A N1A C2A -0.3(5) . .
C5A N7A C8A N9A -0.4(4) . .
Co1 N7A C8A N9A 165.7(2) . .
C4A N9A C8A N7A 0.4(4) . .
C9A N9A C8A N7A -178.1(3) . .
O1W Co2 N7B C8B 131.0(3) 2_656 .
O1W Co2 N7B C8B -49.0(3) . .
O12A Co2 N7B C8B 35.6(3) 2_656 .
O12A Co2 N7B C8B -144.4(3) . .
N7B Co2 N7B C8B -124(100) 2_656 .
O1W Co2 N7B C5B -69.7(3) 2_656 .
O1W Co2 N7B C5B 110.3(3) . .
O12A Co2 N7B C5B -165.1(3) 2_656 .
O12A Co2 N7B C5B 14.9(3) . .
N7B Co2 N7B C5B 35(100) 2_656 .
C2B N1B C6B C5B -1.2(5) . .
C8B N9B C9B C10B -67.7(4) . .
C4B N9B C9B C10B 114.8(4) . .
Co1 O2B C11B O1B 15.8(6) . .
Co1 O2B C11B C10B -161.3(2) . 1_554
N9B C9B C10B C11B -68.4(5) . 1_556
N1A C6A C5A C4A -1.3(5) . .
N1A C6A C5A N7A -177.9(3) . .
C8A N7A C5A C6A 176.9(4) . .
Co1 N7A C5A C6A 11.5(5) . .
C8A N7A C5A C4A 0.2(4) . .
Co1 N7A C5A C4A -165.3(2) . .
C4A N3A C2A N2A -179.8(3) . .
C4A N3A C2A N1A -0.1(5) . .
C6A N1A C2A N2A -179.2(3) . .
C6A N1A C2A N3A 1.1(5) . .
C2A N3A C4A N9A 178.1(3) . .
C2A N3A C4A C5A -1.7(5) . .
C8A N9A C4A N3A 179.9(3) . .
C9A N9A C4A N3A -1.6(5) . .
C8A N9A C4A C5A -0.2(3) . .
C9A N9A C4A C5A 178.3(3) . .
C6A C5A C4A N3A 2.5(5) . .
N7A C5A C4A N3A 179.9(3) . .
C6A C5A C4A N9A -177.4(3) . .
N7A C5A C4A N9A 0.0(4) . .
C8A N9A C9A C10A -84.1(4) . .
C4A N9A C9A C10A 97.7(4) . .
N9A C9A C10A C11A -167.8(3) . .
Co2 O12A C11A O11A 15.1(5) . .
Co2 O12A C11A C10A -162.5(2) . .
C9A C10A C11A O11A 18.3(5) . .
C9A C10A C11A O12A -164.0(3) . .
N1B C6B C5B N7B -178.2(3) . .
N1B C6B C5B C4B 6.0(5) . .
C8B N7B C5B C6B -175.2(4) . .
Co2 N7B C5B C6B 22.0(5) . .
C8B N7B C5B C4B 0.8(4) . .
Co2 N7B C5B C4B -162.0(2) . .
C6B N1B C2B N2B 177.2(3) . .
C6B N1B C2B N3B -5.0(5) . .
C4B N3B C2B N2B -176.9(3) . .
C4B N3B C2B N1B 5.4(5) . .
C2B N3B C4B N9B 179.3(3) . .
C2B N3B C4B C5B 0.2(5) . .
C8B N9B C4B N3B -177.4(3) . .
C9B N9B C4B N3B 0.5(6) . .
C8B N9B C4B C5B 1.8(4) . .
C9B N9B C4B C5B 179.7(3) . .
C6B C5B C4B N3B -5.6(5) . .
N7B C5B C4B N3B 177.6(3) . .
C6B C5B C4B N9B 175.1(3) . .
N7B C5B C4B N9B -1.6(4) . .
C5B N7B C8B N9B 0.5(4) . .
Co2 N7B C8B N9B 163.8(2) . .
C4B N9B C8B N7B -1.5(4) . .
C9B N9B C8B N7B -179.5(3) . .
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 -0.017 0.000 0.000 375 119 ' '
