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#$Date: 2019-11-23 09:36:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348098.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_4348098
loop_
_publ_author_name
'Jentzen, Walter'
'Shelnutt, John A.'
'Scheidt, W. Robert'
_publ_section_title
;
 Metalloporphines: Dimers and Trimers.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/acs.inorgchem.6b00956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 Co N4'
_chemical_formula_sum            'C20 H12 Co N4'
_chemical_formula_weight         367.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.688(3)
_cell_angle_beta                 92.879(7)
_cell_angle_gamma                98.748(9)
_cell_formula_units_Z            5
_cell_length_a                   10.0290(7)
_cell_length_b                   12.5614(16)
_cell_length_c                   14.747(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.36
_cell_volume                     1804.5(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  refdelf'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17217
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.762
_diffrn_reflns_theta_min         2.364
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             935
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+2.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7591
_reflns_number_total             8991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00956_si_002.cif
_cod_data_source_block           CoP
_cod_database_code               4348098
_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   0.770
_shelx_estimated_absorpt_t_max   0.910
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.0000 0.0000 0.01414(9) Uani 1 2 d S . P
N11 N 0.13428(19) -0.04237(16) -0.08641(13) 0.0168(4) Uani 1 1 d . . .
N12 N 0.14400(19) 0.09895(16) 0.08258(13) 0.0163(4) Uani 1 1 d . . .
C1A1 C 0.2735(2) -0.00897(19) -0.07538(16) 0.0179(4) Uani 1 1 d . . .
C1A2 C 0.1133(2) -0.1186(2) -0.16700(15) 0.0195(4) Uani 1 1 d . . .
C1A3 C 0.1309(2) 0.16620(19) 0.16456(15) 0.0185(4) Uani 1 1 d . . .
C1A4 C 0.2810(2) 0.11589(19) 0.07096(16) 0.0177(4) Uani 1 1 d . . .
C1B1 C 0.3379(2) -0.0642(2) -0.15141(17) 0.0222(5) Uani 1 1 d . . .
H1B1 H 0.4319 -0.0546 -0.1599 0.027 Uiso 1 1 calc R U .
C1B2 C 0.2394(3) -0.1316(2) -0.20747(17) 0.0233(5) Uani 1 1 d . . .
H1B2 H 0.2505 -0.1788 -0.2631 0.028 Uiso 1 1 calc R U .
C1B3 C 0.2603(2) 0.22627(19) 0.20455(16) 0.0207(5) Uani 1 1 d . . .
H1B3 H 0.2772 0.2780 0.2604 0.025 Uiso 1 1 calc R U .
C1B4 C 0.3530(2) 0.1941(2) 0.14642(17) 0.0217(5) Uani 1 1 d . . .
H1B4 H 0.4480 0.2187 0.1542 0.026 Uiso 1 1 calc R U .
C1M1 C -0.0111(2) -0.1765(2) -0.20432(16) 0.0203(4) Uani 1 1 d . . .
H1M1 H -0.0142 -0.2264 -0.2608 0.024 Uiso 1 1 calc R U .
C1M2 C 0.3419(2) 0.06531(19) -0.00209(16) 0.0176(4) Uani 1 1 d . . .
H1M2 H 0.4374 0.0827 -0.0020 0.021 Uiso 1 1 calc R U .
Co2 Co 0.07743(3) 0.15921(2) -0.17849(2) 0.01241(7) Uani 1 1 d . . .
N21 N 0.21822(18) 0.26137(15) -0.09497(12) 0.0144(3) Uani 1 1 d . . .
N22 N -0.06173(19) 0.20289(15) -0.09628(12) 0.0143(3) Uani 1 1 d . . .
N23 N -0.06455(19) 0.06215(15) -0.26480(12) 0.0155(4) Uani 1 1 d . . .
N24 N 0.21558(19) 0.11959(16) -0.26261(12) 0.0156(4) Uani 1 1 d . . .
C2A1 C 0.3560(2) 0.27965(18) -0.10365(15) 0.0166(4) Uani 1 1 d . . .
C2A2 C 0.2015(2) 0.32955(18) -0.01430(15) 0.0166(4) Uani 1 1 d . . .
C2A3 C -0.0432(2) 0.27911(18) -0.01566(15) 0.0167(4) Uani 1 1 d . . .
C2A4 C -0.1989(2) 0.16610(18) -0.10831(15) 0.0158(4) Uani 1 1 d . . .
C2A5 C -0.2014(2) 0.04210(18) -0.25488(15) 0.0166(4) Uani 1 1 d . . .
C2A6 C -0.0481(2) -0.00409(19) -0.34679(14) 0.0181(4) Uani 1 1 d . . .
C2A7 C 0.1965(2) 0.0467(2) -0.34526(15) 0.0191(4) Uani 1 1 d . . .
C2A8 C 0.3531(2) 0.1569(2) -0.25073(15) 0.0181(4) Uani 1 1 d . . .
C2B1 C 0.4253(2) 0.35889(19) -0.02767(17) 0.0208(5) Uani 1 1 d . . .
H2B1 H 0.5199 0.3843 -0.0180 0.025 Uiso 1 1 calc R U .
C2B2 C 0.3292(2) 0.39019(19) 0.02739(16) 0.0201(4) Uani 1 1 d . . .
H2B2 H 0.3434 0.4424 0.0831 0.024 Uiso 1 1 calc R U .
C2B3 C -0.1703(2) 0.2897(2) 0.02298(16) 0.0198(4) Uani 1 1 d . . .
H2B3 H -0.1840 0.3369 0.0780 0.024 Uiso 1 1 calc R U .
C2B4 C -0.2666(2) 0.2196(2) -0.03402(16) 0.0197(4) Uani 1 1 d . . .
H2B4 H -0.3609 0.2078 -0.0266 0.024 Uiso 1 1 calc R U .
C2B5 C -0.2706(2) -0.0367(2) -0.33143(16) 0.0215(5) Uani 1 1 d . . .
H2B5 H -0.3651 -0.0634 -0.3402 0.026 Uiso 1 1 calc R U .
C2B6 C -0.1761(3) -0.0654(2) -0.38821(16) 0.0223(5) Uani 1 1 d . . .
H2B6 H -0.1909 -0.1163 -0.4447 0.027 Uiso 1 1 calc R U .
C2B7 C 0.3233(3) 0.0393(2) -0.38519(16) 0.0243(5) Uani 1 1 d . . .
H2B7 H 0.3367 -0.0050 -0.4418 0.029 Uiso 1 1 calc R U .
C2B8 C 0.4199(2) 0.1073(2) -0.32696(16) 0.0230(5) Uani 1 1 d . . .
H2B8 H 0.5141 0.1200 -0.3349 0.028 Uiso 1 1 calc R U .
C2M1 C 0.0793(2) 0.33885(19) 0.02293(15) 0.0183(4) Uani 1 1 d . . .
H2M1 H 0.0796 0.3896 0.0786 0.022 Uiso 1 1 calc R U .
C2M2 C -0.2651(2) 0.09139(19) -0.18178(16) 0.0175(4) Uani 1 1 d . . .
H2M2 H -0.3606 0.0724 -0.1824 0.021 Uiso 1 1 calc R U .
C2M3 C 0.0741(3) -0.0114(2) -0.38470(15) 0.0207(5) Uani 1 1 d . . .
H2M3 H 0.0735 -0.0597 -0.4417 0.025 Uiso 1 1 calc R U .
C2M4 C 0.4194(2) 0.23158(19) -0.17716(16) 0.0186(4) Uani 1 1 d . . .
H2M4 H 0.5147 0.2513 -0.1769 0.022 Uiso 1 1 calc R U .
Co3 Co 0.04691(3) 0.59479(2) 0.60576(2) 0.01349(7) Uani 1 1 d . . .
N31 N 0.17613(18) 0.68171(15) 0.53912(12) 0.0145(3) Uani 1 1 d . . .
N32 N -0.10438(19) 0.62200(15) 0.52661(13) 0.0152(3) Uani 1 1 d . . .
N33 N -0.08320(19) 0.51312(15) 0.67602(12) 0.0154(3) Uani 1 1 d . . .
N34 N 0.19801(19) 0.57039(15) 0.68630(12) 0.0156(4) Uani 1 1 d . . .
C3A1 C 0.3153(2) 0.70600(18) 0.55555(16) 0.0175(4) Uani 1 1 d . . .
C3A2 C 0.1477(2) 0.73136(18) 0.46553(15) 0.0167(4) Uani 1 1 d . . .
C3A3 C -0.0976(2) 0.68064(18) 0.45505(15) 0.0167(4) Uani 1 1 d . . .
C3A4 C -0.2414(2) 0.59128(19) 0.53341(15) 0.0169(4) Uani 1 1 d . . .
C3A5 C -0.2223(2) 0.49444(18) 0.66270(15) 0.0174(4) Uani 1 1 d . . .
C3A6 C -0.0549(2) 0.46171(19) 0.74833(15) 0.0176(4) Uani 1 1 d . . .
C3A7 C 0.1907(2) 0.51062(18) 0.75690(15) 0.0174(4) Uani 1 1 d . . .
C3A8 C 0.3342(2) 0.60802(19) 0.68372(15) 0.0175(4) Uani 1 1 d . . .
C3B1 C 0.3732(2) 0.7713(2) 0.49167(17) 0.0218(5) Uani 1 1 d . . .
H3B1 H 0.4664 0.7987 0.4893 0.026 Uiso 1 1 calc R U .
C3B2 C 0.2692(2) 0.78619(19) 0.43544(16) 0.0214(5) Uani 1 1 d . . .
H3B2 H 0.2755 0.8254 0.3857 0.026 Uiso 1 1 calc R U .
C3B3 C -0.2309(2) 0.68546(19) 0.41672(16) 0.0189(4) Uani 1 1 d . . .
H3B3 H -0.2525 0.7204 0.3668 0.023 Uiso 1 1 calc R U .
C3B4 C -0.3190(2) 0.63068(19) 0.46544(16) 0.0200(4) Uani 1 1 d . . .
H3B4 H -0.4149 0.6201 0.4565 0.024 Uiso 1 1 calc R U .
C3B5 C -0.2807(2) 0.4309(2) 0.72797(17) 0.0216(5) Uani 1 1 d . . .
H3B5 H -0.3744 0.4080 0.7329 0.026 Uiso 1 1 calc R U .
C3B6 C -0.1774(3) 0.4103(2) 0.78062(17) 0.0226(5) Uani 1 1 d . . .
H3B6 H -0.1840 0.3697 0.8295 0.027 Uiso 1 1 calc R U .
C3B7 C 0.3241(3) 0.5117(2) 0.79876(16) 0.0225(5) Uani 1 1 d . . .
H3B7 H 0.3457 0.4767 0.8486 0.027 Uiso 1 1 calc R U .
C3B8 C 0.4120(2) 0.5715(2) 0.75386(16) 0.0215(5) Uani 1 1 d . . .
H3B8 H 0.5075 0.5869 0.7661 0.026 Uiso 1 1 calc R U .
C3M1 C 0.0204(2) 0.73114(18) 0.42558(15) 0.0174(4) Uani 1 1 d . . .
H3M1 H 0.0134 0.7679 0.3747 0.021 Uiso 1 1 calc R U .
C3M2 C -0.2963(2) 0.53137(19) 0.59675(16) 0.0185(4) Uani 1 1 d . . .
H3M2 H -0.3921 0.5144 0.5947 0.022 Uiso 1 1 calc R U .
C3M3 C 0.0726(2) 0.45941(19) 0.78605(15) 0.0193(4) Uani 1 1 d . . .
H3M3 H 0.0801 0.4201 0.8353 0.023 Uiso 1 1 calc R U .
C3M4 C 0.3898(2) 0.67232(19) 0.62360(16) 0.0186(4) Uani 1 1 d . . .
H3M4 H 0.4851 0.6948 0.6293 0.022 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
N12 Co1 N12 180.0 . 2
N12 Co1 N11 89.70(8) . 2
N12 Co1 N11 90.30(8) 2 2
N12 Co1 N11 90.30(8) . .
N12 Co1 N11 89.70(8) 2 .
N11 Co1 N11 180.00(8) 2 .
C1A2 N11 C1A1 104.41(18) . .
C1A2 N11 Co1 128.02(16) . .
C1A1 N11 Co1 127.35(16) . .
C1A3 N12 C1A4 104.72(19) . .
C1A3 N12 Co1 127.86(15) . .
C1A4 N12 Co1 127.42(16) . .
C1M2 C1A1 N11 125.1(2) . .
C1M2 C1A1 C1B1 124.4(2) . .
N11 C1A1 C1B1 110.5(2) . .
N11 C1A2 C1M1 125.0(2) . .
N11 C1A2 C1B2 111.1(2) . .
C1M1 C1A2 C1B2 123.9(2) . .
C1M1 C1A3 N12 125.4(2) 2 .
C1M1 C1A3 C1B3 123.4(2) 2 .
N12 C1A3 C1B3 111.1(2) . .
C1M2 C1A4 N12 125.4(2) . .
C1M2 C1A4 C1B4 123.9(2) . .
N12 C1A4 C1B4 110.7(2) . .
C1B2 C1B1 C1A1 107.0(2) . .
C1B2 C1B1 H1B1 126.5 . .
C1A1 C1B1 H1B1 126.5 . .
C1B1 C1B2 C1A2 106.9(2) . .
C1B1 C1B2 H1B2 126.5 . .
C1A2 C1B2 H1B2 126.5 . .
C1B4 C1B3 C1A3 106.2(2) . .
C1B4 C1B3 H1B3 126.9 . .
C1A3 C1B3 H1B3 126.9 . .
C1B3 C1B4 C1A4 107.2(2) . .
C1B3 C1B4 H1B4 126.4 . .
C1A4 C1B4 H1B4 126.4 . .
C1A3 C1M1 C1A2 123.9(2) 2 .
C1A3 C1M1 H1M1 118.1 2 .
C1A2 C1M1 H1M1 118.1 . .
C1A4 C1M2 C1A1 124.4(2) . .
C1A4 C1M2 H1M2 117.8 . .
C1A1 C1M2 H1M2 117.8 . .
N24 Co2 N22 178.14(8) . .
N24 Co2 N21 90.01(8) . .
N22 Co2 N21 89.91(8) . .
N24 Co2 N23 89.99(8) . .
N22 Co2 N23 90.01(8) . .
N21 Co2 N23 177.57(8) . .
C2A2 N21 C2A1 104.35(18) . .
C2A2 N21 Co2 127.84(15) . .
C2A1 N21 Co2 127.80(15) . .
C2A4 N22 C2A3 105.00(18) . .
C2A4 N22 Co2 127.42(15) . .
C2A3 N22 Co2 127.56(15) . .
C2A5 N23 C2A6 104.53(19) . .
C2A5 N23 Co2 127.75(15) . .
C2A6 N23 Co2 127.68(16) . .
C2A8 N24 C2A7 104.95(18) . .
C2A8 N24 Co2 127.43(15) . .
C2A7 N24 Co2 127.60(16) . .
N21 C2A1 C2M4 124.9(2) . .
N21 C2A1 C2B1 111.2(2) . .
C2M4 C2A1 C2B1 123.9(2) . .
N21 C2A2 C2M1 125.2(2) . .
N21 C2A2 C2B2 111.0(2) . .
C2M1 C2A2 C2B2 123.8(2) . .
C2M1 C2A3 N22 125.4(2) . .
C2M1 C2A3 C2B3 123.8(2) . .
N22 C2A3 C2B3 110.7(2) . .
C2M2 C2A4 N22 125.7(2) . .
C2M2 C2A4 C2B4 123.7(2) . .
N22 C2A4 C2B4 110.6(2) . .
N23 C2A5 C2M2 125.0(2) . .
N23 C2A5 C2B5 110.9(2) . .
C2M2 C2A5 C2B5 124.1(2) . .
N23 C2A6 C2M3 125.0(2) . .
N23 C2A6 C2B6 110.9(2) . .
C2M3 C2A6 C2B6 124.1(2) . .
C2M3 C2A7 N24 125.4(2) . .
C2M3 C2A7 C2B7 124.1(2) . .
N24 C2A7 C2B7 110.5(2) . .
C2M4 C2A8 N24 125.7(2) . .
C2M4 C2A8 C2B8 123.7(2) . .
N24 C2A8 C2B8 110.6(2) . .
C2B2 C2B1 C2A1 106.5(2) . .
C2B2 C2B1 H2B1 126.8 . .
C2A1 C2B1 H2B1 126.8 . .
C2B1 C2B2 C2A2 107.0(2) . .
C2B1 C2B2 H2B2 126.5 . .
C2A2 C2B2 H2B2 126.5 . .
C2B4 C2B3 C2A3 106.8(2) . .
C2B4 C2B3 H2B3 126.6 . .
C2A3 C2B3 H2B3 126.6 . .
C2B3 C2B4 C2A4 107.0(2) . .
C2B3 C2B4 H2B4 126.5 . .
C2A4 C2B4 H2B4 126.5 . .
C2B6 C2B5 C2A5 107.0(2) . .
C2B6 C2B5 H2B5 126.5 . .
C2A5 C2B5 H2B5 126.5 . .
C2B5 C2B6 C2A6 106.7(2) . .
C2B5 C2B6 H2B6 126.6 . .
C2A6 C2B6 H2B6 126.6 . .
C2B8 C2B7 C2A7 107.0(2) . .
C2B8 C2B7 H2B7 126.5 . .
C2A7 C2B7 H2B7 126.5 . .
C2B7 C2B8 C2A8 106.9(2) . .
C2B7 C2B8 H2B8 126.5 . .
C2A8 C2B8 H2B8 126.5 . .
C2A3 C2M1 C2A2 124.1(2) . .
C2A3 C2M1 H2M1 118.0 . .
C2A2 C2M1 H2M1 118.0 . .
C2A4 C2M2 C2A5 124.1(2) . .
C2A4 C2M2 H2M2 117.9 . .
C2A5 C2M2 H2M2 117.9 . .
C2A7 C2M3 C2A6 124.3(2) . .
C2A7 C2M3 H2M3 117.9 . .
C2A6 C2M3 H2M3 117.9 . .
C2A8 C2M4 C2A1 124.1(2) . .
C2A8 C2M4 H2M4 118.0 . .
C2A1 C2M4 H2M4 118.0 . .
N34 Co3 N32 178.90(8) . .
N34 Co3 N31 90.01(8) . .
N32 Co3 N31 89.84(8) . .
N34 Co3 N33 89.99(8) . .
N32 Co3 N33 90.11(8) . .
N31 Co3 N33 177.70(8) . .
C3A2 N31 C3A1 104.60(18) . .
C3A2 N31 Co3 127.64(15) . .
C3A1 N31 Co3 127.76(15) . .
C3A4 N32 C3A3 104.54(18) . .
C3A4 N32 Co3 127.55(15) . .
C3A3 N32 Co3 127.84(15) . .
C3A6 N33 C3A5 104.76(18) . .
C3A6 N33 Co3 127.71(16) . .
C3A5 N33 Co3 127.53(15) . .
C3A8 N34 C3A7 105.00(18) . .
C3A8 N34 Co3 127.58(15) . .
C3A7 N34 Co3 127.41(15) . .
C3M4 C3A1 N31 125.1(2) . .
C3M4 C3A1 C3B1 124.1(2) . .
N31 C3A1 C3B1 110.8(2) . .
N31 C3A2 C3M1 125.6(2) . .
N31 C3A2 C3B2 111.0(2) . .
C3M1 C3A2 C3B2 123.3(2) . .
C3M1 C3A3 N32 125.1(2) . .
C3M1 C3A3 C3B3 124.0(2) . .
N32 C3A3 C3B3 110.9(2) . .
C3M2 C3A4 N32 124.9(2) . .
C3M2 C3A4 C3B4 124.5(2) . .
N32 C3A4 C3B4 110.6(2) . .
C3M2 C3A5 N33 125.1(2) . .
C3M2 C3A5 C3B5 124.3(2) . .
N33 C3A5 C3B5 110.6(2) . .
C3M3 C3A6 N33 125.2(2) . .
C3M3 C3A6 C3B6 123.7(2) . .
N33 C3A6 C3B6 111.0(2) . .
N34 C3A7 C3M3 125.4(2) . .
N34 C3A7 C3B7 110.4(2) . .
C3M3 C3A7 C3B7 124.2(2) . .
C3M4 C3A8 N34 125.6(2) . .
C3M4 C3A8 C3B8 124.0(2) . .
N34 C3A8 C3B8 110.4(2) . .
C3B2 C3B1 C3A1 106.7(2) . .
C3B2 C3B1 H3B1 126.6 . .
C3A1 C3B1 H3B1 126.6 . .
C3B1 C3B2 C3A2 106.8(2) . .
C3B1 C3B2 H3B2 126.6 . .
C3A2 C3B2 H3B2 126.6 . .
C3B4 C3B3 C3A3 106.6(2) . .
C3B4 C3B3 H3B3 126.7 . .
C3A3 C3B3 H3B3 126.7 . .
C3B3 C3B4 C3A4 107.4(2) . .
C3B3 C3B4 H3B4 126.3 . .
C3A4 C3B4 H3B4 126.3 . .
C3B6 C3B5 C3A5 107.0(2) . .
C3B6 C3B5 H3B5 126.5 . .
C3A5 C3B5 H3B5 126.5 . .
C3B5 C3B6 C3A6 106.6(2) . .
C3B5 C3B6 H3B6 126.7 . .
C3A6 C3B6 H3B6 126.7 . .
C3B8 C3B7 C3A7 107.0(2) . .
C3B8 C3B7 H3B7 126.5 . .
C3A7 C3B7 H3B7 126.5 . .
C3B7 C3B8 C3A8 107.2(2) . .
C3B7 C3B8 H3B8 126.4 . .
C3A8 C3B8 H3B8 126.4 . .
C3A2 C3M1 C3A3 123.9(2) . .
C3A2 C3M1 H3M1 118.0 . .
C3A3 C3M1 H3M1 118.0 . .
C3A5 C3M2 C3A4 124.7(2) . .
C3A5 C3M2 H3M2 117.6 . .
C3A4 C3M2 H3M2 117.6 . .
C3A6 C3M3 C3A7 124.2(2) . .
C3A6 C3M3 H3M3 117.9 . .
C3A7 C3M3 H3M3 117.9 . .
C3A8 C3M4 C3A1 124.0(2) . .
C3A8 C3M4 H3M4 118.0 . .
C3A1 C3M4 H3M4 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N12 1.9701(19) .
Co1 N12 1.9701(19) 2
Co1 N11 1.9705(18) 2
Co1 N11 1.9705(18) .
N11 C1A2 1.380(3) .
N11 C1A1 1.389(3) .
N12 C1A3 1.378(3) .
N12 C1A4 1.382(3) .
C1A1 C1M2 1.378(3) .
C1A1 C1B1 1.450(3) .
C1A2 C1M1 1.382(3) .
C1A2 C1B2 1.445(3) .
C1A3 C1M1 1.377(3) 2
C1A3 C1B3 1.441(3) .
C1A4 C1M2 1.375(3) .
C1A4 C1B4 1.436(3) .
C1B1 C1B2 1.343(4) .
C1B1 H1B1 0.9500 .
C1B2 H1B2 0.9500 .
C1B3 C1B4 1.357(3) .
C1B3 H1B3 0.9500 .
C1B4 H1B4 0.9500 .
C1M1 C1A3 1.377(3) 2
C1M1 H1M1 0.9500 .
C1M2 H1M2 0.9500 .
Co2 N24 1.9700(18) .
Co2 N22 1.9742(18) .
Co2 N21 1.9747(19) .
Co2 N23 1.9753(19) .
N21 C2A2 1.377(3) .
N21 C2A1 1.382(3) .
N22 C2A4 1.375(3) .
N22 C2A3 1.380(3) .
N23 C2A5 1.377(3) .
N23 C2A6 1.380(3) .
N24 C2A8 1.379(3) .
N24 C2A7 1.381(3) .
C2A1 C2M4 1.382(3) .
C2A1 C2B1 1.437(3) .
C2A2 C2M1 1.382(3) .
C2A2 C2B2 1.436(3) .
C2A3 C2M1 1.379(3) .
C2A3 C2B3 1.438(3) .
C2A4 C2M2 1.375(3) .
C2A4 C2B4 1.442(3) .
C2A5 C2M2 1.385(3) .
C2A5 C2B5 1.440(3) .
C2A6 C2M3 1.381(3) .
C2A6 C2B6 1.441(3) .
C2A7 C2M3 1.375(3) .
C2A7 C2B7 1.437(3) .
C2A8 C2M4 1.377(3) .
C2A8 C2B8 1.438(3) .
C2B1 C2B2 1.352(3) .
C2B1 H2B1 0.9500 .
C2B2 H2B2 0.9500 .
C2B3 C2B4 1.351(3) .
C2B3 H2B3 0.9500 .
C2B4 H2B4 0.9500 .
C2B5 C2B6 1.346(4) .
C2B5 H2B5 0.9500 .
C2B6 H2B6 0.9500 .
C2B7 C2B8 1.350(4) .
C2B7 H2B7 0.9500 .
C2B8 H2B8 0.9500 .
C2M1 H2M1 0.9500 .
C2M2 H2M2 0.9500 .
C2M3 H2M3 0.9500 .
C2M4 H2M4 0.9500 .
Co3 N34 1.9708(19) .
Co3 N32 1.9737(19) .
Co3 N31 1.9739(18) .
Co3 N33 1.9786(19) .
N31 C3A2 1.378(3) .
N31 C3A1 1.383(3) .
N32 C3A4 1.383(3) .
N32 C3A3 1.384(3) .
N33 C3A6 1.375(3) .
N33 C3A5 1.377(3) .
N34 C3A8 1.380(3) .
N34 C3A7 1.381(3) .
C3A1 C3M4 1.381(3) .
C3A1 C3B1 1.438(3) .
C3A2 C3M1 1.378(3) .
C3A2 C3B2 1.435(3) .
C3A3 C3M1 1.381(3) .
C3A3 C3B3 1.439(3) .
C3A4 C3M2 1.380(3) .
C3A4 C3B4 1.436(3) .
C3A5 C3M2 1.377(3) .
C3A5 C3B5 1.442(3) .
C3A6 C3M3 1.375(3) .
C3A6 C3B6 1.440(3) .
C3A7 C3M3 1.383(3) .
C3A7 C3B7 1.442(3) .
C3A8 C3M4 1.380(3) .
C3A8 C3B8 1.441(3) .
C3B1 C3B2 1.355(3) .
C3B1 H3B1 0.9500 .
C3B2 H3B2 0.9500 .
C3B3 C3B4 1.348(3) .
C3B3 H3B3 0.9500 .
C3B4 H3B4 0.9500 .
C3B5 C3B6 1.346(4) .
C3B5 H3B5 0.9500 .
C3B6 H3B6 0.9500 .
C3B7 C3B8 1.344(4) .
C3B7 H3B7 0.9500 .
C3B8 H3B8 0.9500 .
C3M1 H3M1 0.9500 .
C3M2 H3M2 0.9500 .
C3M3 H3M3 0.9500 .
C3M4 H3M4 0.9500 .
