#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310426.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_4310426
loop_
_publ_author_name
'V. R. Pedireddi'
'Sunil Varughese'
_publ_section_title
;
 Solvent-Dependent Coordination Polymers: Cobalt Complexes of
 3,5-Dinitrobenzoic Acid and 3,5-Dinitro-4-methylbenzoic Acid with
 4,4'-Bipyrdine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              450
_journal_page_last               457
_journal_paper_doi               10.1021/ic0349499
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         4(C7H3N2O6):2(C10H8N2):CH30:2Co:C3H6O
_chemical_formula_sum            'C52 H37 Co2 N12 O26'
_chemical_formula_weight         1363.80
_chemical_name_systematic
; 
 [Co(II)(bis-bipyridine)(tetrakis(3,5-dinitro benzene-1-carboxylic
 acid))methanol]
;
_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                 104.15(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.774(2)
_cell_length_b                   11.375(1)
_cell_length_c                   22.533(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5660.2(9)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (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 area detector'
_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  0.1965
_diffrn_reflns_av_sigmaI/netI    0.1910
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23238
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.687
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2780
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         8158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.218
_refine_ls_R_factor_gt           0.104
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+37.6569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.215
_refine_ls_wR_factor_ref         0.291
_reflns_number_gt                3933
_reflns_number_total             8158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349499si20030808_105644_2.cif
_cod_data_source_block           1b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310426
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19277(8) 0.09368(13) 0.33892(7) 0.0273(5) Uani 1 1 d . . .
Co2 Co 0.39253(7) -0.00838(14) 0.43858(7) 0.0291(5) Uani 1 1 d . . .
O1B O 0.5182(4) 0.0128(9) 0.5698(4) 0.058(3) Uani 1 1 d . . .
O2B O 0.4209(4) -0.0056(8) 0.5348(4) 0.038(2) Uani 1 1 d . . .
O3B O 0.5829(7) 0.2720(12) 0.7515(6) 0.103(5) Uani 1 1 d . . .
O4B O 0.5257(7) 0.2902(13) 0.8123(7) 0.124(6) Uani 1 1 d . . .
O5B O 0.2983(6) 0.0151(15) 0.6862(7) 0.128(7) Uani 1 1 d . . .
O6B O 0.3343(6) 0.0963(13) 0.7727(6) 0.104(5) Uani 1 1 d . . .
O1C O 0.0657(4) 0.1919(9) 0.2443(4) 0.059(3) Uani 1 1 d . . .
O2C O 0.1517(4) 0.0955(7) 0.2446(3) 0.033(2) Uani 1 1 d . . .
O3C O -0.0432(5) 0.2624(12) -0.0370(5) 0.091(4) Uani 1 1 d . . .
O4C O -0.0589(5) 0.3234(10) 0.0489(5) 0.075(3) Uani 1 1 d . . .
O5C O 0.1814(6) -0.0463(12) 0.0479(6) 0.102(5) Uani 1 1 d . . .
O6C O 0.1036(5) -0.0540(10) -0.0280(5) 0.075(3) Uani 1 1 d . . .
O1E O 0.3062(4) -0.0254(8) 0.4548(4) 0.049(3) Uani 1 1 d . . .
O2E O 0.2214(4) 0.0823(7) 0.4319(3) 0.034(2) Uani 1 1 d . . .
O3E O 0.3249(7) -0.3361(12) 0.6067(6) 0.106(5) Uani 1 1 d . . .
O4E O 0.2660(7) -0.3391(11) 0.6693(6) 0.110(5) Uani 1 1 d . . .
O5E O 0.1056(5) -0.0560(11) 0.6478(5) 0.086(4) Uani 1 1 d . . .
O6E O 0.0815(6) 0.0490(11) 0.5648(6) 0.086(4) Uani 1 1 d . . .
O1F O 0.3668(4) 0.0001(7) 0.3417(3) 0.037(2) Uani 1 1 d . . .
O2F O 0.2763(4) 0.0937(7) 0.3195(3) 0.034(2) Uani 1 1 d . . .
O3F O 0.4457(5) 0.0739(13) 0.0967(5) 0.097(4) Uani 1 1 d . . .
O4F O 0.4861(6) 0.0171(14) 0.1858(7) 0.121(6) Uani 1 1 d . . .
O5F O 0.2002(5) 0.2678(10) 0.1206(5) 0.074(4) Uani 1 1 d . . .
O6F O 0.2428(6) 0.2291(12) 0.0478(5) 0.100(4) Uani 1 1 d . . .
N1B N 0.5355(8) 0.2529(12) 0.7659(6) 0.073(4) Uani 1 1 d . . .
N2B N 0.3378(6) 0.0625(12) 0.7227(7) 0.064(4) Uani 1 1 d . . .
N1C N -0.0312(6) 0.2669(12) 0.0186(6) 0.056(3) Uani 1 1 d . . .
N2C N 0.1296(7) -0.0236(11) 0.0231(6) 0.056(3) Uani 1 1 d . . .
N1E N 0.2837(8) -0.2988(13) 0.6263(7) 0.078(5) Uani 1 1 d . . .
N2E N 0.1145(6) -0.0188(12) 0.5996(6) 0.055(3) Uani 1 1 d . . .
N1F N 0.4429(6) 0.0547(12) 0.1480(7) 0.064(4) Uani 1 1 d . . .
N2F N 0.2406(6) 0.2273(11) 0.1022(6) 0.055(4) Uani 1 1 d . . .
C1B C 0.4558(5) 0.0725(10) 0.6332(5) 0.027(3) Uani 1 1 d . . .
C2B C 0.5002(6) 0.1382(12) 0.6713(6) 0.047(4) Uani 1 1 d . . .
H2B H 0.5369 0.1518 0.6614 0.057 Uiso 1 1 calc R . .
C3B C 0.4894(8) 0.1835(12) 0.7243(7) 0.058(4) Uani 1 1 d . . .
C4B C 0.4355(7) 0.1623(12) 0.7414(6) 0.048(4) Uani 1 1 d . . .
H4B H 0.4286 0.1934 0.7773 0.057 Uiso 1 1 calc R . .
C5B C 0.3931(6) 0.0938(12) 0.7030(6) 0.043(3) Uani 1 1 d . . .
C6B C 0.4011(6) 0.0512(10) 0.6488(6) 0.035(3) Uani 1 1 d . . .
H6B H 0.3705 0.0086 0.6228 0.042 Uiso 1 1 calc R . .
C7B C 0.4661(6) 0.0219(10) 0.5730(6) 0.033(3) Uani 1 1 d . . .
C1C C 0.0841(6) 0.1349(11) 0.1496(5) 0.034(3) Uani 1 1 d . . .
C2C C 0.0358(5) 0.2015(11) 0.1166(5) 0.034(3) Uani 1 1 d . . .
H2C H 0.0147 0.2506 0.1370 0.041 Uiso 1 1 calc R . .
C3C C 0.0195(6) 0.1950(12) 0.0542(6) 0.040(3) Uani 1 1 d . . .
C4C C 0.0483(6) 0.1204(12) 0.0209(6) 0.043(4) Uani 1 1 d . . .
H4C H 0.0361 0.1144 -0.0215 0.051 Uiso 1 1 calc R . .
C5C C 0.0963(5) 0.0564(11) 0.0552(6) 0.034(3) Uani 1 1 d . . .
C6C C 0.1158(6) 0.0613(11) 0.1181(6) 0.039(3) Uani 1 1 d . . .
H6C H 0.1488 0.0173 0.1390 0.047 Uiso 1 1 calc R . .
C7C C 0.1021(7) 0.1425(11) 0.2184(6) 0.040(3) Uani 1 1 d . . .
C1E C 0.2379(6) -0.0492(11) 0.5162(5) 0.036(3) Uani 1 1 d . . .
C2E C 0.2692(6) -0.1446(12) 0.5470(6) 0.043(4) Uani 1 1 d . . .
H2E H 0.3035 -0.1729 0.5363 0.00(2) Uiso 1 1 calc R . .
C3E C 0.2488(7) -0.1984(12) 0.5946(6) 0.045(4) Uani 1 1 d . . .
C4E C 0.1993(7) -0.1592(14) 0.6109(6) 0.055(4) Uani 1 1 d . . .
H4E H 0.1864 -0.1953 0.6425 0.066 Uiso 1 1 calc R . .
C5E C 0.1678(6) -0.0636(13) 0.5800(6) 0.044(4) Uani 1 1 d . . .
C6E C 0.1873(6) -0.0091(11) 0.5343(6) 0.038(3) Uani 1 1 d . . .
H6E H 0.1663 0.0561 0.5150 0.045 Uiso 1 1 calc R . .
C7E C 0.2573(6) 0.0080(11) 0.4631(5) 0.030(3) Uani 1 1 d . . .
C1F C 0.3313(5) 0.0795(10) 0.2430(5) 0.029(3) Uani 1 1 d . . .
C2F C 0.3839(6) 0.0547(10) 0.2266(6) 0.037(3) Uani 1 1 d . . .
H2F H 0.4163 0.0198 0.2543 0.044 Uiso 1 1 calc R . .
C3F C 0.3878(6) 0.0829(12) 0.1677(6) 0.040(3) Uani 1 1 d . . .
C4F C 0.3419(6) 0.1374(12) 0.1255(6) 0.047(4) Uani 1 1 d . . .
H4F H 0.3455 0.1554 0.0863 0.056 Uiso 1 1 calc R . .
C5F C 0.2915(6) 0.1634(12) 0.1440(6) 0.043(4) Uani 1 1 d . . .
C6F C 0.2828(6) 0.1362(10) 0.2014(6) 0.035(3) Uani 1 1 d . . .
H6F H 0.2469 0.1543 0.2119 0.042 Uiso 1 1 calc R . .
C7F C 0.3236(6) 0.0552(10) 0.3082(5) 0.026(3) Uani 1 1 d . . .
N1A N 0.3924(5) -0.1964(9) 0.4355(5) 0.044(3) Uani 1 1 d . . .
N2A N 0.3931(5) -0.8191(9) 0.4402(5) 0.035(3) Uani 1 1 d . . .
N1D N 0.1890(4) -0.0944(8) 0.3336(5) 0.029(2) Uani 1 1 d . . .
N2D N 0.1971(4) -0.7172(8) 0.3406(4) 0.030(2) Uani 1 1 d . . .
C1A C 0.3896(8) -0.4433(11) 0.4355(6) 0.057(5) Uani 1 1 d . . .
C2A C 0.415(2) -0.3803(17) 0.4817(10) 0.37(4) Uani 1 1 d . . .
H2A H 0.4353 -0.4176 0.5176 0.441 Uiso 1 1 calc R . .
C3A C 0.413(2) -0.2594(17) 0.4802(9) 0.30(3) Uani 1 1 d . . .
H3A H 0.4298 -0.2209 0.5169 0.362 Uiso 1 1 calc R . .
C4A C 0.3681(8) -0.2575(13) 0.3900(8) 0.086(7) Uani 1 1 d . . .
H4A H 0.3494 -0.2173 0.3545 0.103 Uiso 1 1 calc R . .
C5A C 0.3664(9) -0.3789(13) 0.3875(9) 0.108(8) Uani 1 1 d . . .
H5A H 0.3483 -0.4156 0.3507 0.129 Uiso 1 1 calc R . .
C6A C 0.3916(8) -0.5718(12) 0.4356(6) 0.053(4) Uani 1 1 d . . .
C7A C 0.3492(7) -0.6341(13) 0.4515(9) 0.077(6) Uani 1 1 d . . .
H7A H 0.3168 -0.5957 0.4614 0.092 Uiso 1 1 calc R . .
C8A C 0.3520(6) -0.7557(12) 0.4537(8) 0.063(5) Uani 1 1 d . . .
H8A H 0.3211 -0.7946 0.4661 0.076 Uiso 1 1 calc R . .
C9A C 0.4319(12) -0.7603(14) 0.4215(15) 0.196(17) Uani 1 1 d . . .
H9A H 0.4617 -0.8006 0.4080 0.235 Uiso 1 1 calc R . .
C10A C 0.4322(14) -0.6351(16) 0.4199(16) 0.25(2) Uani 1 1 d . . .
H10A H 0.4631 -0.5975 0.4070 0.297 Uiso 1 1 calc R . .
C1D C 0.1916(6) -0.3409(9) 0.3358(5) 0.030(3) Uani 1 1 d . . .
C2D C 0.2182(6) -0.2757(10) 0.2960(5) 0.037(3) Uani 1 1 d . . .
H2D H 0.2380 -0.3134 0.2698 0.044 Uiso 1 1 calc R . .
C3D C 0.2143(6) -0.1549(10) 0.2969(5) 0.034(3) Uani 1 1 d . . .
H3D H 0.2307 -0.1130 0.2694 0.041 Uiso 1 1 calc R . .
C4D C 0.1624(6) -0.1583(10) 0.3712(6) 0.039(4) Uani 1 1 d . . .
H4D H 0.1422 -0.1181 0.3962 0.046 Uiso 1 1 calc R . .
C5D C 0.1638(6) -0.2785(10) 0.3740(5) 0.039(4) Uani 1 1 d . . .
H5D H 0.1463 -0.3179 0.4015 0.047 Uiso 1 1 calc R . .
C6D C 0.1951(6) -0.4713(10) 0.3382(6) 0.031(3) Uani 1 1 d . . .
C7D C 0.1975(6) -0.5366(11) 0.2876(6) 0.037(3) Uani 1 1 d . . .
H7D H 0.1984 -0.4991 0.2511 0.045 Uiso 1 1 calc R . .
C8D C 0.1986(6) -0.6584(10) 0.2906(6) 0.043(4) Uani 1 1 d . . .
H8D H 0.2004 -0.7005 0.2558 0.051 Uiso 1 1 calc R . .
C9D C 0.1936(6) -0.6549(11) 0.3901(6) 0.041(4) Uani 1 1 d . . .
H9D H 0.1908 -0.6951 0.4253 0.050 Uiso 1 1 calc R . .
C10D C 0.1940(6) -0.5346(10) 0.3911(5) 0.040(4) Uani 1 1 d . . .
H10D H 0.1936 -0.4948 0.4270 0.048 Uiso 1 1 calc R . .
C1 C -0.0498(10) 0.3259(18) 0.2894(11) 0.124(8) Uani 1 1 d . . .
H13 H -0.0607 0.2904 0.3239 0.186 Uiso 1 1 calc R . .
H12 H -0.0408 0.2656 0.2632 0.186 Uiso 1 1 calc R . .
H11 H -0.0828 0.3730 0.2671 0.186 Uiso 1 1 calc R . .
C2 C 0.0283(10) 0.465(2) 0.2637(12) 0.138(9) Uani 1 1 d . . .
H23 H 0.0635 0.5112 0.2821 0.207 Uiso 1 1 calc R . .
H22 H -0.0029 0.5164 0.2412 0.207 Uiso 1 1 calc R . .
H21 H 0.0386 0.4087 0.2363 0.207 Uiso 1 1 calc R . .
C3 C 0.0063(12) 0.404(2) 0.3121(9) 0.101(8) Uani 1 1 d . . .
C4 C 0.0725(7) 0.1221(15) 0.3985(7) 0.076(5) Uani 1 1 d . . .
H43 H 0.0295 0.1170 0.3825 0.115 Uiso 1 1 calc R . .
H42 H 0.0829 0.1991 0.4152 0.115 Uiso 1 1 calc R . .
H41 H 0.0853 0.0643 0.4300 0.115 Uiso 1 1 calc R . .
O1 O 0.1016(4) 0.1016(8) 0.3512(4) 0.046(2) Uani 1 1 d . . .
O2 O 0.0252(10) 0.4166(18) 0.3620(9) 0.190(9) 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'
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
_geom_angle_publ_flag
O2E Co1 O2F 97.9(3) . . ?
O2E Co1 O2C 171.9(3) . . ?
O2F Co1 O2C 89.5(3) . . ?
O2E Co1 N1D 89.5(4) . . ?
O2F Co1 N1D 90.8(3) . . ?
O2C Co1 N1D 87.2(3) . . ?
O2E Co1 N2D 92.5(4) . 1_565 ?
O2F Co1 N2D 87.9(4) . 1_565 ?
O2C Co1 N2D 90.9(3) . 1_565 ?
N1D Co1 N2D 177.7(4) . 1_565 ?
O2E Co1 O1 87.0(3) . . ?
O2F Co1 O1 174.7(3) . . ?
O2C Co1 O1 85.7(3) . . ?
N1D Co1 O1 91.3(4) . . ?
N2D Co1 O1 89.8(4) 1_565 . ?
O1B Co2 O1E 171.8(4) 3_656 . ?
O1B Co2 O2B 91.9(3) 3_656 . ?
O1E Co2 O2B 83.5(3) . . ?
O1B Co2 O1F 86.5(3) 3_656 . ?
O1E Co2 O1F 98.5(3) . . ?
O2B Co2 O1F 176.1(3) . . ?
O1B Co2 N1A 88.1(4) 3_656 . ?
O1E Co2 N1A 85.4(4) . . ?
O2B Co2 N1A 92.6(4) . . ?
O1F Co2 N1A 90.8(4) . . ?
O1B Co2 N2A 91.3(4) 3_656 1_565 ?
O1E Co2 N2A 95.2(4) . 1_565 ?
O2B Co2 N2A 88.2(4) . 1_565 ?
O1F Co2 N2A 88.3(4) . 1_565 ?
N1A Co2 N2A 179.0(4) . 1_565 ?
C7B O1B Co2 176.0(10) . 3_656 ?
C7B O2B Co2 136.9(8) . . ?
C7C O2C Co1 127.1(8) . . ?
C7E O1E Co2 156.8(9) . . ?
C7E O2E Co1 127.9(7) . . ?
C7F O1F Co2 128.6(8) . . ?
C7F O2F Co1 159.4(8) . . ?
O4B N1B O3B 122.3(15) . . ?
O4B N1B C3B 119.6(17) . . ?
O3B N1B C3B 118.1(15) . . ?
O5B N2B O6B 125.2(14) . . ?
O5B N2B C5B 117.3(14) . . ?
O6B N2B C5B 117.2(15) . . ?
O3C N1C O4C 125.6(13) . . ?
O3C N1C C3C 119.0(13) . . ?
O4C N1C C3C 115.3(12) . . ?
O5C N2C O6C 125.1(14) . . ?
O5C N2C C5C 117.9(14) . . ?
O6C N2C C5C 116.8(13) . . ?
O3E N1E O4E 126.4(15) . . ?
O3E N1E C3E 118.1(14) . . ?
O4E N1E C3E 115.4(16) . . ?
O6E N2E O5E 125.3(14) . . ?
O6E N2E C5E 116.6(13) . . ?
O5E N2E C5E 118.1(15) . . ?
O3F N1F O4F 121.2(15) . . ?
O3F N1F C3F 120.3(14) . . ?
O4F N1F C3F 118.3(14) . . ?
O5F N2F O6F 124.1(13) . . ?
O5F N2F C5F 121.0(13) . . ?
O6F N2F C5F 114.9(14) . . ?
C2B C1B C6B 120.1(12) . . ?
C2B C1B C7B 120.4(12) . . ?
C6B C1B C7B 119.5(11) . . ?
C1B C2B C3B 119.0(13) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.5 . . ?
C2B C3B C4B 122.1(14) . . ?
C2B C3B N1B 120.5(16) . . ?
C4B C3B N1B 117.4(14) . . ?
C5B C4B C3B 117.2(13) . . ?
C5B C4B H4B 121.4 . . ?
C3B C4B H4B 121.4 . . ?
C6B C5B C4B 122.5(13) . . ?
C6B C5B N2B 119.5(13) . . ?
C4B C5B N2B 118.0(14) . . ?
C5B C6B C1B 119.0(12) . . ?
C5B C6B H6B 120.5 . . ?
C1B C6B H6B 120.5 . . ?
O2B C7B O1B 127.6(12) . . ?
O2B C7B C1B 115.9(12) . . ?
O1B C7B C1B 116.4(12) . . ?
C2C C1C C6C 119.4(12) . . ?
C2C C1C C7C 119.9(12) . . ?
C6C C1C C7C 120.7(12) . . ?
C3C C2C C1C 120.1(12) . . ?
C3C C2C H2C 119.9 . . ?
C1C C2C H2C 119.9 . . ?
C2C C3C C4C 122.7(12) . . ?
C2C C3C N1C 120.6(12) . . ?
C4C C3C N1C 116.7(12) . . ?
C5C C4C C3C 115.5(12) . . ?
C5C C4C H4C 122.3 . . ?
C3C C4C H4C 122.3 . . ?
C6C C5C C4C 124.5(12) . . ?
C6C C5C N2C 116.8(12) . . ?
C4C C5C N2C 118.7(12) . . ?
C5C C6C C1C 117.9(12) . . ?
C5C C6C H6C 121.1 . . ?
C1C C6C H6C 121.1 . . ?
O1C C7C O2C 126.2(12) . . ?
O1C C7C C1C 117.4(13) . . ?
O2C C7C C1C 116.3(12) . . ?
C2E C1E C6E 118.1(12) . . ?
C2E C1E C7E 121.1(13) . . ?
C6E C1E C7E 120.8(11) . . ?
C1E C2E C3E 119.7(13) . . ?
C1E C2E H2E 120.1 . . ?
C3E C2E H2E 120.1 . . ?
C4E C3E C2E 121.2(13) . . ?
C4E C3E N1E 121.0(14) . . ?
C2E C3E N1E 117.8(14) . . ?
C3E C4E C5E 119.1(14) . . ?
C3E C4E H4E 120.5 . . ?
C5E C4E H4E 120.5 . . ?
C6E C5E C4E 120.6(14) . . ?
C6E C5E N2E 120.7(14) . . ?
C4E C5E N2E 118.6(14) . . ?
C5E C6E C1E 121.1(12) . . ?
C5E C6E H6E 119.4 . . ?
C1E C6E H6E 119.4 . . ?
O1E C7E O2E 127.4(11) . . ?
O1E C7E C1E 115.8(12) . . ?
O2E C7E C1E 116.8(11) . . ?
C2F C1F C6F 120.5(11) . . ?
C2F C1F C7F 121.9(11) . . ?
C6F C1F C7F 117.4(11) . . ?
C1F C2F C3F 118.3(12) . . ?
C1F C2F H2F 120.8 . . ?
C3F C2F H2F 120.8 . . ?
C4F C3F C2F 123.4(12) . . ?
C4F C3F N1F 116.8(12) . . ?
C2F C3F N1F 119.8(13) . . ?
C5F C4F C3F 116.4(13) . . ?
C5F C4F H4F 121.8 . . ?
C3F C4F H4F 121.8 . . ?
C4F C5F C6F 124.5(13) . . ?
C4F C5F N2F 120.0(13) . . ?
C6F C5F N2F 115.5(13) . . ?
C5F C6F C1F 116.9(12) . . ?
C5F C6F H6F 121.6 . . ?
C1F C6F H6F 121.6 . . ?
O2F C7F O1F 130.1(11) . . ?
O2F C7F C1F 115.8(10) . . ?
O1F C7F C1F 114.1(11) . . ?
C3A N1A C4A 110.7(14) . . ?
C3A N1A Co2 123.8(12) . . ?
C4A N1A Co2 125.3(9) . . ?
C9A N2A C8A 113.3(12) . . ?
C9A N2A Co2 121.8(10) . 1_545 ?
C8A N2A Co2 124.5(9) . 1_545 ?
C3D N1D C4D 116.2(10) . . ?
C3D N1D Co1 122.8(8) . . ?
C4D N1D Co1 121.0(7) . . ?
C8D N2D C9D 117.5(10) . . ?
C8D N2D Co1 120.2(8) . 1_545 ?
C9D N2D Co1 122.1(8) . 1_545 ?
C2A C1A C5A 111.8(14) . . ?
C2A C1A C6A 123.4(16) . . ?
C5A C1A C6A 124.6(14) . . ?
C1A C2A C3A 122(2) . . ?
C1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
N1A C3A C2A 127.1(18) . . ?
N1A C3A H3A 116.4 . . ?
C2A C3A H3A 116.4 . . ?
N1A C4A C5A 126.3(15) . . ?
N1A C4A H4A 116.9 . . ?
C5A C4A H4A 116.9 . . ?
C1A C5A C4A 121.6(16) . . ?
C1A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C10A C6A C7A 113.4(14) . . ?
C10A C6A C1A 125.7(16) . . ?
C7A C6A C1A 120.9(15) . . ?
C6A C7A C8A 121.2(14) . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A H7A 119.4 . . ?
N2A C8A C7A 125.8(14) . . ?
N2A C8A H8A 117.1 . . ?
C7A C8A H8A 117.1 . . ?
N2A C9A C10A 123.2(16) . . ?
N2A C9A H9A 118.4 . . ?
C10A C9A H9A 118.4 . . ?
C6A C10A C9A 123.0(17) . . ?
C6A C10A H10A 118.5 . . ?
C9A C10A H10A 118.5 . . ?
C5D C1D C2D 117.3(10) . . ?
C5D C1D C6D 121.2(11) . . ?
C2D C1D C6D 121.4(11) . . ?
C3D C2D C1D 118.4(11) . . ?
C3D C2D H2D 120.8 . . ?
C1D C2D H2D 120.8 . . ?
N1D C3D C2D 124.9(11) . . ?
N1D C3D H3D 117.5 . . ?
C2D C3D H3D 117.5 . . ?
N1D C4D C5D 123.5(11) . . ?
N1D C4D H4D 118.2 . . ?
C5D C4D H4D 118.2 . . ?
C4D C5D C1D 119.5(12) . . ?
C4D C5D H5D 120.2 . . ?
C1D C5D H5D 120.2 . . ?
C7D C6D C10D 116.2(11) . . ?
C7D C6D C1D 121.4(11) . . ?
C10D C6D C1D 122.3(11) . . ?
C6D C7D C8D 120.1(12) . . ?
C6D C7D H7D 119.9 . . ?
C8D C7D H7D 119.9 . . ?
N2D C8D C7D 123.1(12) . . ?
N2D C8D H8D 118.4 . . ?
C7D C8D H8D 118.4 . . ?
N2D C9D C10D 122.7(12) . . ?
N2D C9D H9D 118.6 . . ?
C10D C9D H9D 118.6 . . ?
C9D C10D C6D 120.2(12) . . ?
C9D C10D H10D 119.9 . . ?
C6D C10D H10D 119.9 . . ?
C3 C1 H13 109.5 . . ?
C3 C1 H12 109.5 . . ?
H13 C1 H12 109.5 . . ?
C3 C1 H11 109.5 . . ?
H13 C1 H11 109.5 . . ?
H12 C1 H11 109.5 . . ?
C3 C2 H23 109.5 . . ?
C3 C2 H22 109.5 . . ?
H23 C2 H22 109.5 . . ?
C3 C2 H21 109.5 . . ?
H23 C2 H21 109.5 . . ?
H22 C2 H21 109.5 . . ?
O2 C3 C2 124(3) . . ?
O2 C3 C1 120(3) . . ?
C2 C3 C1 115.6(19) . . ?
O1 C4 H43 109.5 . . ?
O1 C4 H42 109.5 . . ?
H43 C4 H42 109.5 . . ?
O1 C4 H41 109.5 . . ?
H43 C4 H41 109.5 . . ?
H42 C4 H41 109.5 . . ?
C4 O1 Co1 138.6(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2E 2.040(8) . ?
Co1 O2F 2.053(8) . ?
Co1 O2C 2.103(8) . ?
Co1 N1D 2.143(9) . ?
Co1 N2D 2.153(9) 1_565 ?
Co1 O1 2.162(8) . ?
Co2 O1B 2.087(10) 3_656 ?
Co2 O1E 2.094(9) . ?
Co2 O2B 2.106(8) . ?
Co2 O1F 2.119(8) . ?
Co2 N1A 2.140(10) . ?
Co2 N2A 2.153(10) 1_565 ?
O1B C7B 1.213(14) . ?
O1B Co2 2.087(10) 3_656 ?
O2B C7B 1.210(14) . ?
O3B N1B 1.218(15) . ?
O4B N1B 1.199(15) . ?
O5B N2B 1.189(16) . ?
O6B N2B 1.212(15) . ?
O1C C7C 1.255(15) . ?
O2C C7C 1.260(15) . ?
O3C N1C 1.215(13) . ?
O4C N1C 1.221(14) . ?
O5C N2C 1.204(15) . ?
O6C N2C 1.210(14) . ?
O1E C7E 1.233(13) . ?
O2E C7E 1.263(14) . ?
O3E N1E 1.208(16) . ?
O4E N1E 1.227(16) . ?
O5E N2E 1.228(14) . ?
O6E N2E 1.220(15) . ?
O1F C7F 1.251(13) . ?
O2F C7F 1.246(13) . ?
O3F N1F 1.195(14) . ?
O4F N1F 1.211(15) . ?
O5F N2F 1.192(14) . ?
O6F N2F 1.237(14) . ?
N1B C3B 1.458(19) . ?
N2B C5B 1.477(17) . ?
N1C C3C 1.480(17) . ?
N2C C5C 1.481(16) . ?
N1E C3E 1.473(18) . ?
N2E C5E 1.480(17) . ?
N1F C3F 1.467(17) . ?
N2F C5F 1.493(17) . ?
C1B C2B 1.376(17) . ?
C1B C6B 1.398(15) . ?
C1B C7B 1.542(16) . ?
C2B C3B 1.377(18) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.394(19) . ?
C4B C5B 1.371(18) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.367(17) . ?
C6B H6B 0.9300 . ?
C1C C2C 1.392(16) . ?
C1C C6C 1.405(16) . ?
C1C C7C 1.507(17) . ?
C2C C3C 1.364(16) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.399(17) . ?
C4C C5C 1.381(17) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.379(16) . ?
C6C H6C 0.9300 . ?
C1E C2E 1.388(17) . ?
C1E C6E 1.390(17) . ?
C1E C7E 1.521(16) . ?
C2E C3E 1.408(17) . ?
C2E H2E 0.9300 . ?
C3E C4E 1.343(18) . ?
C4E C5E 1.393(19) . ?
C4E H4E 0.9300 . ?
C5E C6E 1.365(17) . ?
C6E H6E 0.9300 . ?
C1F C2F 1.367(15) . ?
C1F C6F 1.416(16) . ?
C1F C7F 1.547(15) . ?
C2F C3F 1.389(16) . ?
C2F H2F 0.9300 . ?
C3F C4F 1.377(17) . ?
C4F C5F 1.346(17) . ?
C4F H4F 0.9300 . ?
C5F C6F 1.390(17) . ?
C6F H6F 0.9300 . ?
N1A C3A 1.23(2) . ?
N1A C4A 1.249(16) . ?
N2A C9A 1.259(18) . ?
N2A C8A 1.277(15) . ?
N2A Co2 2.153(10) 1_545 ?
N1D C3D 1.312(14) . ?
N1D C4D 1.366(14) . ?
N2D C8D 1.318(14) . ?
N2D C9D 1.340(14) . ?
N2D Co1 2.153(9) 1_545 ?
C1A C2A 1.28(3) . ?
C1A C5A 1.307(19) . ?
C1A C6A 1.462(17) . ?
C2A C3A 1.38(3) . ?
C2A H2A 0.9300 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.383(19) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C6A C10A 1.29(2) . ?
C6A C7A 1.315(19) . ?
C7A C8A 1.385(19) . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.42(2) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C1D C5D 1.383(16) . ?
C1D C2D 1.409(16) . ?
C1D C6D 1.486(15) . ?
C2D C3D 1.378(15) . ?
C2D H2D 0.9300 . ?
C3D H3D 0.9300 . ?
C4D C5D 1.368(15) . ?
C4D H4D 0.9300 . ?
C5D H5D 0.9300 . ?
C6D C7D 1.374(16) . ?
C6D C10D 1.397(16) . ?
C7D C8D 1.387(16) . ?
C7D H7D 0.9300 . ?
C8D H8D 0.9300 . ?
C9D C10D 1.369(15) . ?
C9D H9D 0.9300 . ?
C10D H10D 0.9300 . ?
C1 C3 1.53(3) . ?
C1 H13 0.9600 . ?
C1 H12 0.9600 . ?
C1 H11 0.9600 . ?
C2 C3 1.48(3) . ?
C2 H23 0.9600 . ?
C2 H22 0.9600 . ?
C2 H21 0.9600 . ?
C3 O2 1.11(2) . ?
C4 O1 1.405(15) . ?
C4 H43 0.9600 . ?
C4 H42 0.9600 . ?
C4 H41 0.9600 . ?
