#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118143.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_4118143
loop_
_publ_author_name
'Jianfeng Li'
'Bruce C. Noll'
'Allen G. Oliver'
'W. Robert Scheidt'
_publ_section_title
;
 Structural Insights into Ligand Dynamics: Correlated Oxygen and Picket
 Motion in Oxycobalt Picket Fence Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10595
_journal_page_last               10606
_journal_paper_doi               10.1021/ja303475a
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C68 H70 Co N10 O4.80, 2(C2 H6 O)'
_chemical_formula_sum            'C72 H82 Co N10 O6.8'
_chemical_formula_weight         1255.21
_chemical_name_common            '[Co(TpivPP)(2-MeIm)0.4(O2)]2EtOH'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.954(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5678(7)
_cell_length_b                   19.5594(8)
_cell_length_c                   17.8219(6)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2517
_cell_measurement_theta_min      2.1940
_cell_volume                     6471.6(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Brucker d8 ApexII CCD diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79057
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0509
_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)+(0.0745P)²+14.4509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6388
_reflns_number_total             7227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303475a_si_009.cif
_cod_data_source_block           jfli48_o2_0m40
_cod_original_formula_sum        'C72 H82 Co N10 O6.80'
_cod_database_code               4118143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.5000 0.864681(18) 0.7500 0.01672(11) Uani 1 2 d S . .
N1 N 0.45824(9) 0.86145(8) 0.64747(9) 0.0191(3) Uani 1 1 d . A .
N2 N 0.40274(9) 0.85694(8) 0.79257(9) 0.0197(3) Uani 1 1 d . A .
N5 N 0.61102(12) 0.74416(10) 0.49953(11) 0.0343(4) Uani 1 1 d . . .
H5A H 0.6045 0.7501 0.5479 0.041 Uiso 1 1 calc R . .
N6 N 0.27034(10) 0.73201(11) 0.62130(12) 0.0354(5) Uani 1 1 d . . .
H6A H 0.3168 0.7375 0.6145 0.042 Uiso 1 1 calc R . .
O1 O 0.5000 0.7658(3) 0.7500 0.0390(14) Uani 0.40 2 d SP . .
O2 O 0.4589(6) 0.7305(5) 0.7273(6) 0.047(2) Uani 0.20 1 d P . .
O3 O 0.62257(18) 0.66155(13) 0.41310(14) 0.0801(9) Uani 1 1 d . . .
O4 O 0.18435(11) 0.65489(13) 0.63957(17) 0.0721(8) Uani 1 1 d . . .
C(A1 C 0.49405(11) 0.86482(10) 0.58069(11) 0.0213(4) Uani 1 1 d . . .
C(A2 C 0.38679(11) 0.86074(10) 0.62759(11) 0.0208(4) Uani 1 1 d . . .
C(A3 C 0.33846(11) 0.85274(10) 0.75383(11) 0.0218(4) Uani 1 1 d . . .
C(A4 C 0.38443(11) 0.85603(10) 0.86706(11) 0.0214(4) Uani 1 1 d . . .
C(B1 C 0.44388(12) 0.86729(11) 0.51848(11) 0.0266(4) Uani 1 1 d . A .
H(BA H 0.4554 0.8702 0.4668 0.032 Uiso 1 1 calc R . .
C(B2 C 0.37773(12) 0.86479(11) 0.54725(11) 0.0262(4) Uani 1 1 d . A .
H(BB H 0.3334 0.8655 0.5199 0.031 Uiso 1 1 calc R . .
C(B3 C 0.27932(11) 0.84762(12) 0.80473(12) 0.0268(4) Uani 1 1 d . A .
H(BC H 0.2297 0.8433 0.7916 0.032 Uiso 1 1 calc R . .
C(B4 C 0.30793(11) 0.85019(11) 0.87466(12) 0.0262(4) Uani 1 1 d . A .
H(BD H 0.2823 0.8485 0.9203 0.031 Uiso 1 1 calc R . .
C(M1 C 0.56797(11) 0.86254(10) 0.57259(11) 0.0207(4) Uani 1 1 d . . .
C(M2 C 0.32985(11) 0.85550(10) 0.67652(11) 0.0211(4) Uani 1 1 d . A .
C5 C 0.59710(11) 0.86527(11) 0.49483(11) 0.0239(4) Uani 1 1 d . . .
C6 C 0.61675(12) 0.80526(12) 0.45819(12) 0.0290(5) Uani 1 1 d . A .
C7 C 0.64108(13) 0.80781(16) 0.38461(13) 0.0416(6) Uani 1 1 d . . .
H7A H 0.6547 0.7670 0.3597 0.050 Uiso 1 1 calc R A .
C8 C 0.64522(13) 0.86938(18) 0.34862(13) 0.0463(7) Uani 1 1 d . A .
H8A H 0.6614 0.8709 0.2983 0.056 Uiso 1 1 calc R . .
C9 C 0.62646(13) 0.92911(16) 0.38373(14) 0.0432(7) Uani 1 1 d . . .
H9A H 0.6297 0.9715 0.3580 0.052 Uiso 1 1 calc R A .
C10 C 0.60269(12) 0.92692(13) 0.45724(13) 0.0326(5) Uani 1 1 d . A .
H10A H 0.5902 0.9682 0.4819 0.039 Uiso 1 1 calc R . .
C11 C 0.61379(14) 0.67860(14) 0.47819(16) 0.0422(6) Uani 1 1 d . . .
C12 C 0.25537(11) 0.85213(12) 0.64401(11) 0.0253(4) Uani 1 1 d . . .
C13 C 0.22716(11) 0.79110(12) 0.61663(12) 0.0286(4) Uani 1 1 d . A .
C14 C 0.15797(13) 0.78917(15) 0.58546(14) 0.0379(5) Uani 1 1 d . . .
H14A H 0.1394 0.7478 0.5650 0.046 Uiso 1 1 calc R A .
C15 C 0.11664(14) 0.84743(16) 0.58450(16) 0.0454(7) Uani 1 1 d . A .
H15A H 0.0692 0.8460 0.5639 0.054 Uiso 1 1 calc R . .
C16 C 0.14310(14) 0.90751(15) 0.61289(18) 0.0480(7) Uani 1 1 d . . .
H16A H 0.1138 0.9473 0.6129 0.058 Uiso 1 1 calc R A .
C17 C 0.21250(13) 0.91013(13) 0.64154(15) 0.0365(5) Uani 1 1 d . A .
H17A H 0.2312 0.9523 0.6598 0.044 Uiso 1 1 calc R . .
C18 C 0.24763(12) 0.66798(13) 0.63516(13) 0.0326(5) Uani 1 1 d . . .
C19 C 0.60814(14) 0.62634(13) 0.54197(19) 0.0448(7) Uani 1 1 d . . .
C20 C 0.68312(14) 0.59515(14) 0.55078(18) 0.0458(7) Uani 1 1 d . . .
H20A H 0.6980 0.5760 0.5027 0.069 Uiso 1 1 calc R . .
H20B H 0.6821 0.5588 0.5886 0.069 Uiso 1 1 calc R . .
H20C H 0.7174 0.6306 0.5668 0.069 Uiso 1 1 calc R . .
C21 C 0.55410(18) 0.57142(17) 0.5184(3) 0.0851(15) Uani 1 1 d . . .
H21A H 0.5680 0.5520 0.4701 0.128 Uiso 1 1 calc R . .
H21B H 0.5060 0.5917 0.5136 0.128 Uiso 1 1 calc R . .
H21C H 0.5535 0.5352 0.5564 0.128 Uiso 1 1 calc R . .
C22 C 0.58529(19) 0.65642(16) 0.6177(2) 0.0571(8) Uani 1 1 d . . .
H22A H 0.6196 0.6919 0.6333 0.086 Uiso 1 1 calc R . .
H22B H 0.5846 0.6201 0.6556 0.086 Uiso 1 1 calc R . .
H22C H 0.5371 0.6764 0.6124 0.086 Uiso 1 1 calc R . .
C23 C 0.30428(13) 0.61227(14) 0.64464(15) 0.0382(5) Uani 1 1 d . . .
C24 C 0.2889(2) 0.5618(2) 0.5809(2) 0.0707(10) Uani 1 1 d . . .
H24A H 0.2394 0.5450 0.5843 0.106 Uiso 1 1 calc R . .
H24B H 0.3224 0.5231 0.5849 0.106 Uiso 1 1 calc R . .
H24C H 0.2952 0.5847 0.5325 0.106 Uiso 1 1 calc R . .
C25 C 0.29259(17) 0.57880(17) 0.71910(18) 0.0550(8) Uani 1 1 d . . .
H25A H 0.2430 0.5617 0.7212 0.083 Uiso 1 1 calc R . .
H25B H 0.3008 0.6122 0.7593 0.083 Uiso 1 1 calc R . .
H25C H 0.3263 0.5406 0.7254 0.083 Uiso 1 1 calc R . .
C26 C 0.38123(15) 0.63853(17) 0.6393(2) 0.0561(8) Uani 1 1 d . . .
H26A H 0.3909 0.6711 0.6801 0.084 Uiso 1 1 calc R . .
H26B H 0.3875 0.6614 0.5909 0.084 Uiso 1 1 calc R . .
H26C H 0.4149 0.6000 0.6436 0.084 Uiso 1 1 calc R . .
O1S O 0.0522(2) 0.70269(19) 0.6897(2) 0.0470(10) Uani 0.50 1 d P . .
C1S C 0.0271(3) 0.7606(2) 0.7190(3) 0.0978(18) Uani 1 1 d . . .
N3 N 0.5093(5) 0.97182(17) 0.7419(6) 0.0209(15) Uani 0.50 1 d P A -1
C1 C 0.5566(3) 1.0034(3) 0.6938(3) 0.0242(9) Uani 0.50 1 d P A -1
H1A H 0.5888 0.9800 0.6618 0.029 Uiso 0.50 1 calc PR A -1
C2 C 0.5508(2) 1.0713(2) 0.6986(2) 0.0254(8) Uani 0.50 1 d P A -1
H2A H 0.5771 1.1046 0.6714 0.031 Uiso 0.50 1 calc PR A -1
N4 N 0.5000 1.08274(13) 0.7500 0.0245(5) Uani 1 2 d S . .
H4A H 0.4852 1.1233 0.7647 0.029 Uiso 0.50 1 calc PR A .
C3 C 0.4753(2) 1.0223(2) 0.7755(3) 0.0221(8) Uani 0.50 1 d P A -1
C4 C 0.4189(3) 1.0175(2) 0.8320(3) 0.0294(10) Uani 0.50 1 d P A -1
H4B H 0.4089 0.9692 0.8426 0.044 Uiso 0.50 1 calc PR A -1
H4C H 0.3749 1.0396 0.8129 0.044 Uiso 0.50 1 calc PR A -1
H4D H 0.4351 1.0403 0.8782 0.044 Uiso 0.50 1 calc PR A -1
O2S O 0.5476(4) 0.5427(3) 0.3445(3) 0.0827(17) Uani 0.50 1 d P . .
C2S C 0.5411(5) 0.5586(4) 0.2734(4) 0.070(2) Uani 0.50 1 d P . .
C3S C 0.5000 0.5127(7) 0.2500 0.153(4) Uani 1 2 d S . .
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
O1 Co1 N1 88.17(5) . 2_656
O1 Co1 N1 88.17(5) . .
N1 Co1 N1 176.33(9) 2_656 .
O1 Co1 N2 85.61(5) . .
N1 Co1 N2 89.40(7) 2_656 .
N1 Co1 N2 90.32(7) . .
O1 Co1 N2 85.61(5) . 2_656
N1 Co1 N2 90.32(7) 2_656 2_656
N1 Co1 N2 89.40(7) . 2_656
N2 Co1 N2 171.21(9) . 2_656
O1 Co1 N3 173.81(15) . .
N1 Co1 N3 93.7(4) 2_656 .
N1 Co1 N3 90.0(4) . .
N2 Co1 N3 100.30(18) . .
N2 Co1 N3 88.48(18) 2_656 .
O1 Co1 N3 173.81(14) . 2_656
N1 Co1 N3 90.0(4) 2_656 2_656
N1 Co1 N3 93.7(4) . 2_656
N2 Co1 N3 88.48(18) . 2_656
N2 Co1 N3 100.30(18) 2_656 2_656
N3 Co1 N3 12.4(3) . 2_656
C(A2 N1 C(A1 104.92(16) . .
C(A2 N1 Co1 127.19(13) . .
C(A1 N1 Co1 127.72(14) . .
C(A3 N2 C(A4 104.95(16) . .
C(A3 N2 Co1 127.20(13) . .
C(A4 N2 Co1 127.84(14) . .
C11 N5 C6 131.3(2) . .
C11 N5 H5A 114.3 . .
C6 N5 H5A 114.3 . .
C18 N6 C13 126.50(19) . .
C18 N6 H6A 116.8 . .
C13 N6 H6A 116.8 . .
O2 O1 O2 102.4(11) 2_656 .
O2 O1 Co1 128.8(6) 2_656 .
O2 O1 Co1 128.8(6) . .
O1 O2 O2 38.8(6) . 2_656
N1 C(A1 C(M1 125.74(18) . .
N1 C(A1 C(B1 110.67(18) . .
C(M1 C(A1 C(B1 123.51(19) . .
N1 C(A2 C(M2 125.80(18) . .
N1 C(A2 C(B2 110.71(18) . .
C(M2 C(A2 C(B2 123.48(19) . .
N2 C(A3 C(M2 125.69(18) . .
N2 C(A3 C(B3 110.71(17) . .
C(M2 C(A3 C(B3 123.56(19) . .
N2 C(A4 C(M1 125.64(19) . 2_656
N2 C(A4 C(B4 110.69(17) . .
C(M1 C(A4 C(B4 123.62(19) 2_656 .
C(B2 C(B1 C(A1 106.87(18) . .
C(B2 C(B1 H(BA 126.6 . .
C(A1 C(B1 H(BA 126.6 . .
C(B1 C(B2 C(A2 106.83(19) . .
C(B1 C(B2 H(BB 126.6 . .
C(A2 C(B2 H(BB 126.6 . .
C(B4 C(B3 C(A3 106.69(18) . .
C(B4 C(B3 H(BC 126.7 . .
C(A3 C(B3 H(BC 126.7 . .
C(B3 C(B4 C(A4 106.95(18) . .
C(B3 C(B4 H(BD 126.5 . .
C(A4 C(B4 H(BD 126.5 . .
C(A1 C(M1 C(A4 122.87(18) . 2_656
C(A1 C(M1 C5 118.03(18) . .
C(A4 C(M1 C5 119.08(18) 2_656 .
C(A3 C(M2 C(A2 123.51(19) . .
C(A3 C(M2 C12 118.39(18) . .
C(A2 C(M2 C12 118.10(18) . .
C10 C5 C6 119.0(2) . .
C10 C5 C(M1 120.7(2) . .
C6 C5 C(M1 120.32(18) . .
C5 C6 C7 120.1(2) . .
C5 C6 N5 116.52(18) . .
C7 C6 N5 123.4(2) . .
C8 C7 C6 119.6(3) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C7 C8 C9 121.3(2) . .
C7 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
C8 C9 C10 119.4(2) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C5 C10 C9 120.7(2) . .
C5 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
O3 C11 N5 122.5(3) . .
O3 C11 C19 122.3(3) . .
N5 C11 C19 115.1(2) . .
C17 C12 C13 118.6(2) . .
C17 C12 C(M2 120.3(2) . .
C13 C12 C(M2 121.07(19) . .
C12 C13 C14 120.2(2) . .
C12 C13 N6 118.27(19) . .
C14 C13 N6 121.5(2) . .
C15 C14 C13 119.6(2) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C16 C15 C14 120.7(2) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C16 C17 C12 120.9(3) . .
C16 C17 H17A 119.5 . .
C12 C17 H17A 119.5 . .
O4 C18 N6 121.2(2) . .
O4 C18 C23 120.9(2) . .
N6 C18 C23 117.9(2) . .
C21 C19 C20 110.0(2) . .
C21 C19 C11 108.6(3) . .
C20 C19 C11 105.6(2) . .
C21 C19 C22 108.7(3) . .
C20 C19 C22 109.1(3) . .
C11 C19 C22 114.7(2) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C18 107.5(2) . .
C25 C23 C26 110.6(3) . .
C18 C23 C26 113.5(2) . .
C25 C23 C24 110.4(3) . .
C18 C23 C24 105.1(2) . .
C26 C23 C24 109.6(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1S C1S C1S 121.9(2) . 2_556
C3 N3 C1 105.1(4) . .
C3 N3 Co1 132.2(4) . .
C1 N3 Co1 122.7(3) . .
C2 C1 N3 110.6(5) . .
C2 C1 H1A 124.7 . .
N3 C1 H1A 124.7 . .
C1 C2 N4 105.4(4) . .
C1 C2 H2A 127.3 . .
N4 C2 H2A 127.3 . .
C2 N4 C2 160.9(4) 2_656 .
C2 N4 C3 109.3(3) 2_656 2_656
C2 N4 C3 51.6(3) . 2_656
C2 N4 C3 51.6(3) 2_656 .
C2 N4 C3 109.3(3) . .
C3 N4 C3 57.7(4) 2_656 .
C2 N4 H4A 73.7 2_656 .
C2 N4 H4A 125.3 . .
C3 N4 H4A 176.9 2_656 .
C3 N4 H4A 125.3 . .
N3 C3 N4 109.5(4) . .
N3 C3 C4 127.9(4) . .
N4 C3 C4 122.6(4) . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C4 H4D 109.5 . .
H4B C4 H4D 109.5 . .
H4C C4 H4D 109.5 . .
C3S C2S O2S 101.5(6) . .
C3S C2S C2S 46.1(6) . 2_655
O2S C2S C2S 122.4(10) . 2_655
C2S C3S C2S 87.8(11) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.934(6) .
Co1 N1 1.9741(16) 2_656
Co1 N1 1.9741(16) .
Co1 N2 1.9761(17) .
Co1 N2 1.9762(17) 2_656
Co1 N3 2.108(3) .
Co1 N3 2.108(3) 2_656
N1 C(A2 1.367(3) .
N1 C(A1 1.374(3) .
N2 C(A3 1.371(3) .
N2 C(A4 1.376(2) .
N5 C11 1.339(3) .
N5 C6 1.409(3) .
N5 H5A 0.8800 .
N6 C18 1.346(3) .
N6 C13 1.408(3) .
N6 H6A 0.8800 .
O1 O2 1.100(9) 2_656
O1 O2 1.100(9) .
O2 O2 1.71(2) 2_656
O3 C11 1.221(4) .
O4 C18 1.206(3) .
C(A1 C(M1 1.383(3) .
C(A1 C(B1 1.437(3) .
C(A2 C(M2 1.385(3) .
C(A2 C(B2 1.441(3) .
C(A3 C(M2 1.385(3) .
C(A3 C(B3 1.440(3) .
C(A4 C(M1 1.387(3) 2_656
C(A4 C(B4 1.434(3) .
C(B1 C(B2 1.340(3) .
C(B1 H(BA 0.9500 .
C(B2 H(BB 0.9500 .
C(B3 C(B4 1.348(3) .
C(B3 H(BC 0.9500 .
C(B4 H(BD 0.9500 .
C(M1 C(A4 1.387(3) 2_656
C(M1 C5 1.497(3) .
C(M2 C12 1.492(3) .
C5 C10 1.384(3) .
C5 C6 1.395(3) .
C6 C7 1.395(3) .
C7 C8 1.367(4) .
C7 H7A 0.9500 .
C8 C9 1.373(4) .
C8 H8A 0.9500 .
C9 C10 1.390(3) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C19 1.534(4) .
C12 C17 1.386(3) .
C12 C13 1.389(3) .
C13 C14 1.392(3) .
C14 C15 1.374(4) .
C14 H14A 0.9500 .
C15 C16 1.367(4) .
C15 H15A 0.9500 .
C16 C17 1.379(4) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C23 1.522(3) .
C19 C21 1.524(4) .
C19 C20 1.526(3) .
C19 C22 1.538(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.499(4) .
C23 C26 1.523(4) .
C23 C24 1.529(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O1S C1S 1.335(5) .
C1S C1S 1.507(7) 2_556
N3 C3 1.322(6) .
N3 C1 1.383(7) .
C1 C2 1.336(7) .
C1 H1A 0.9500 .
C2 N4 1.345(4) .
C2 H2A 0.9500 .
N4 C2 1.345(4) 2_656
N4 C3 1.349(5) 2_656
N4 C3 1.349(5) .
N4 H4A 0.8800 .
C3 C4 1.468(7) .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C4 H4D 0.9800 .
O2S C2S 1.308(8) .
C2S C3S 1.245(11) .
C3S C2S 1.245(11) 2_655
