#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:30:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178952 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118141.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_4118141
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_sum            'C75 H78 Co N10 O6'
_chemical_formula_weight         1274.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 90.082(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.464(2)
_cell_length_b                   19.165(2)
_cell_length_c                   18.3257(18)
_cell_measurement_temperature    100(2)
_cell_volume                     6484.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22748
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8967
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.301
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1155P)²+77.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2848
_refine_ls_wR_factor_ref         0.2974
_reflns_number_gt                4647
_reflns_number_total             5750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303475a_si_007.cif
_cod_data_source_block           jfli35_0m
_cod_original_cell_volume        6484.8(13)
_cod_database_code               4118141
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 0.86404(5) 0.7500 0.0251(3) Uani 1 2 d S . .
O1 O 0.5000 0.7640(4) 0.7500 0.0505(18) Uani 1 2 d S . .
O2 O 0.5420(8) 0.7280(6) 0.7261(8) 0.080(4) Uani 0.50 1 d P . .
O3 O 0.8288(3) 0.6539(3) 0.6157(3) 0.0537(13) Uani 1 1 d . A .
O4 O 0.3691(3) 0.6659(3) 0.4169(3) 0.0529(13) Uani 1 1 d . B .
N1 N 0.5440(3) 0.8628(2) 0.6516(2) 0.0267(10) Uani 1 1 d . . .
N2 N 0.4024(3) 0.8619(2) 0.7054(3) 0.0288(11) Uani 1 1 d . . .
N5 N 0.7410(3) 0.7340(3) 0.6285(3) 0.0451(14) Uani 1 1 d . A .
H5A H 0.6936 0.7389 0.6308 0.054 Uiso 1 1 calc R . .
N6 N 0.3871(3) 0.7501(3) 0.5025(3) 0.0412(14) Uani 1 1 d . B .
H6A H 0.3944 0.7553 0.5496 0.049 Uiso 1 1 calc R . .
C(A1 C 0.6163(3) 0.8594(3) 0.6349(3) 0.0295(13) Uani 1 1 d . . .
C(A2 C 0.5087(3) 0.8671(3) 0.5849(3) 0.0309(13) Uani 1 1 d . . .
C(A3 C 0.3848(3) 0.8642(3) 0.6317(3) 0.0307(13) Uani 1 1 d . . .
C(A4 C 0.3371(3) 0.8575(3) 0.7403(3) 0.0295(13) Uani 1 1 d . . .
C(B1 C 0.6258(3) 0.8609(3) 0.5568(3) 0.0332(13) Uani 1 1 d . C .
H(BA H 0.6707 0.8588 0.5315 0.040 Uiso 1 1 calc R . .
C(B2 C 0.5604(3) 0.8656(3) 0.5267(3) 0.0349(14) Uani 1 1 d . C .
H(BB H 0.5500 0.8677 0.4759 0.042 Uiso 1 1 calc R . .
C(B3 C 0.3091(3) 0.8606(3) 0.6220(3) 0.0372(14) Uani 1 1 d . C .
H(BC H 0.2840 0.8616 0.5767 0.045 Uiso 1 1 calc R . .
C(B4 C 0.2787(3) 0.8554(3) 0.6888(3) 0.0369(14) Uani 1 1 d . C .
H(BD H 0.2286 0.8512 0.6995 0.044 Uiso 1 1 calc R . .
C(M1 C 0.6726(3) 0.8562(3) 0.6839(3) 0.0296(13) Uani 1 1 d . . .
C(M2 C 0.4352(3) 0.8683(3) 0.5747(3) 0.0339(14) Uani 1 1 d . . .
C6 C 0.7484(3) 0.8559(3) 0.6558(3) 0.0329(13) Uani 1 1 d . . .
C7 C 0.7811(3) 0.7958(4) 0.6284(3) 0.0363(14) Uani 1 1 d . A .
C8 C 0.8513(4) 0.7988(4) 0.6026(4) 0.0463(17) Uani 1 1 d . . .
H8A H 0.8728 0.7582 0.5821 0.056 Uiso 1 1 calc R C .
C9 C 0.8896(4) 0.8589(4) 0.6062(4) 0.0480(18) Uani 1 1 d . . .
H9A H 0.9382 0.8598 0.5892 0.058 Uiso 1 1 calc R . .
C10 C 0.8589(4) 0.9193(4) 0.6345(4) 0.0456(17) Uani 1 1 d . . .
H10A H 0.8864 0.9610 0.6377 0.055 Uiso 1 1 calc R C .
C11 C 0.7881(4) 0.9178(4) 0.6577(3) 0.0390(15) Uani 1 1 d . . .
H11A H 0.7661 0.9593 0.6751 0.047 Uiso 1 1 calc R . .
C12 C 0.7660(4) 0.6670(4) 0.6254(4) 0.0426(16) Uani 1 1 d . . .
C13 C 0.4054(3) 0.8728(3) 0.4981(3) 0.0354(14) Uani 1 1 d . . .
C14 C 0.3836(3) 0.8126(3) 0.4630(3) 0.0353(14) Uani 1 1 d . B .
C15 C 0.3573(4) 0.8162(4) 0.3915(4) 0.0431(16) Uani 1 1 d . . .
H15A H 0.3416 0.7749 0.3674 0.052 Uiso 1 1 calc R C .
C16 C 0.3540(3) 0.8795(4) 0.3559(4) 0.0441(17) Uani 1 1 d . . .
H16A H 0.3365 0.8816 0.3072 0.053 Uiso 1 1 calc R . .
C17 C 0.3761(4) 0.9398(4) 0.3904(4) 0.0444(17) Uani 1 1 d . . .
H17A H 0.3735 0.9833 0.3657 0.053 Uiso 1 1 calc R C .
C18 C 0.4023(3) 0.9364(4) 0.4621(4) 0.0411(16) Uani 1 1 d . . .
H18A H 0.4181 0.9776 0.4861 0.049 Uiso 1 1 calc R . .
C19 C 0.3812(3) 0.6829(3) 0.4800(3) 0.0352(14) Uani 1 1 d . . .
C20 C 0.7078(5) 0.6102(5) 0.6235(5) 0.028(4) Uani 0.50 1 d PGU A 1
C21 C 0.7240(7) 0.5580(7) 0.5642(5) 0.053(4) Uani 0.50 1 d PG A 1
H21A H 0.6867 0.5216 0.5642 0.080 Uiso 0.50 1 calc PR A 1
H21B H 0.7715 0.5367 0.5732 0.080 Uiso 0.50 1 calc PR A 1
H21C H 0.7244 0.5816 0.5168 0.080 Uiso 0.50 1 calc PR A 1
C22 C 0.7183(6) 0.5764(7) 0.6970(5) 0.037(3) Uani 0.50 1 d PG A 1
H22A H 0.6838 0.5379 0.7025 0.055 Uiso 0.50 1 calc PR A 1
H22B H 0.7101 0.6110 0.7355 0.055 Uiso 0.50 1 calc PR A 1
H22C H 0.7678 0.5584 0.7008 0.055 Uiso 0.50 1 calc PR A 1
C23 C 0.6307(7) 0.6348(9) 0.6162(8) 0.062(6) Uani 0.50 1 d PG A 1
H23A H 0.5981 0.5944 0.6158 0.093 Uiso 0.50 1 calc PR A 1
H23B H 0.6251 0.6610 0.5706 0.093 Uiso 0.50 1 calc PR A 1
H23C H 0.6186 0.6651 0.6576 0.093 Uiso 0.50 1 calc PR A 1
C20B C 0.7129(7) 0.6089(6) 0.6476(6) 0.047(5) Uani 0.50 1 d PG A 2
C21B C 0.7507(10) 0.5393(8) 0.6458(9) 0.081(6) Uani 0.50 1 d PG A 2
H21D H 0.7165 0.5025 0.6594 0.121 Uiso 0.50 1 calc PR A 2
H21E H 0.7913 0.5397 0.6804 0.121 Uiso 0.50 1 calc PR A 2
H21F H 0.7690 0.5305 0.5965 0.121 Uiso 0.50 1 calc PR A 2
C22B C 0.6787(8) 0.6195(8) 0.7214(6) 0.063(4) Uani 0.50 1 d PG A 2
H22D H 0.6463 0.5803 0.7321 0.094 Uiso 0.50 1 calc PR A 2
H22E H 0.6508 0.6630 0.7214 0.094 Uiso 0.50 1 calc PR A 2
H22F H 0.7166 0.6220 0.7588 0.094 Uiso 0.50 1 calc PR A 2
C23B C 0.6551(11) 0.6108(10) 0.5895(7) 0.069(7) Uani 0.50 1 d PG A 2
H23D H 0.6194 0.5740 0.5990 0.104 Uiso 0.50 1 calc PR A 2
H23E H 0.6772 0.6033 0.5416 0.104 Uiso 0.50 1 calc PR A 2
H23F H 0.6310 0.6564 0.5902 0.104 Uiso 0.50 1 calc PR A 2
C24 C 0.3941(7) 0.6295(8) 0.5445(6) 0.029(4) Uani 0.50 1 d PG B 1
C26 C 0.4403(9) 0.5702(15) 0.5169(16) 0.049(7) Uani 0.50 1 d PG B 1
H26A H 0.4481 0.5365 0.5563 0.073 Uiso 0.50 1 calc PR B 1
H26B H 0.4871 0.5885 0.5005 0.073 Uiso 0.50 1 calc PR B 1
H26C H 0.4157 0.5472 0.4761 0.073 Uiso 0.50 1 calc PR B 1
C25 C 0.4270(7) 0.6588(7) 0.6133(7) 0.038(3) Uani 0.50 1 d PG B 1
H25A H 0.4327 0.6213 0.6493 0.057 Uiso 0.50 1 calc PR B 1
H25B H 0.3952 0.6951 0.6331 0.057 Uiso 0.50 1 calc PR B 1
H25C H 0.4745 0.6789 0.6022 0.057 Uiso 0.50 1 calc PR B 1
C27 C 0.3189(6) 0.6030(7) 0.5605(8) 0.039(4) Uani 0.50 1 d PG B 1
H27A H 0.3211 0.5685 0.5998 0.059 Uiso 0.50 1 calc PR B 1
H27B H 0.2987 0.5813 0.5165 0.059 Uiso 0.50 1 calc PR B 1
H27C H 0.2881 0.6421 0.5754 0.059 Uiso 0.50 1 calc PR B 1
C24B C 0.3803(7) 0.6244(9) 0.5372(6) 0.050(7) Uani 0.50 1 d PG B 2
C26B C 0.4491(7) 0.5848(16) 0.5220(12) 0.044(7) Uani 0.50 1 d PG B 2
H26D H 0.4530 0.5452 0.5558 0.065 Uiso 0.50 1 calc PR B 2
H26E H 0.4908 0.6158 0.5288 0.065 Uiso 0.50 1 calc PR B 2
H26F H 0.4484 0.5675 0.4717 0.065 Uiso 0.50 1 calc PR B 2
C25B C 0.3806(10) 0.6495(9) 0.6151(7) 0.067(5) Uani 0.50 1 d PG B 2
H25D H 0.3801 0.6093 0.6481 0.101 Uiso 0.50 1 calc PR B 2
H25E H 0.3376 0.6782 0.6239 0.101 Uiso 0.50 1 calc PR B 2
H25F H 0.4242 0.6773 0.6240 0.101 Uiso 0.50 1 calc PR B 2
C27B C 0.3161(8) 0.5771(10) 0.5251(9) 0.061(5) Uani 0.50 1 d PG B 2
H27D H 0.3168 0.5394 0.5613 0.091 Uiso 0.50 1 calc PR B 2
H27E H 0.3186 0.5571 0.4759 0.091 Uiso 0.50 1 calc PR B 2
H27F H 0.2713 0.6040 0.5302 0.091 Uiso 0.50 1 calc PR B 2
N4 N 0.4956(18) 1.0813(6) 0.7339(5) 0.032(5) Uani 0.50 1 d P C -1
C5 C 0.4887(19) 1.2105(7) 0.7339(14) 0.063(8) Uani 0.50 1 d P C -1
H5B H 0.4717 1.2500 0.7046 0.095 Uiso 0.50 1 calc PR C -1
H5C H 0.5411 1.2145 0.7416 0.095 Uiso 0.50 1 calc PR C -1
H5D H 0.4640 1.2107 0.7812 0.095 Uiso 0.50 1 calc PR C -1
C4 C 0.4722(8) 1.1430(7) 0.6943(8) 0.044(3) Uani 0.50 1 d P C -1
H4A H 0.4194 1.1400 0.6857 0.053 Uiso 0.50 1 calc PR C -1
H4B H 0.4964 1.1438 0.6461 0.053 Uiso 0.50 1 calc PR C -1
C1 C 0.4770(10) 1.0147(11) 0.7185(10) 0.035(4) Uani 0.50 1 d P C -1
H1A H 0.4431 1.0036 0.6812 0.042 Uiso 0.50 1 calc PR C -1
N3 N 0.507(8) 0.9688(6) 0.756(8) 0.032(16) Uani 0.50 1 d P C -1
C2 C 0.5453(9) 1.0762(9) 0.7897(9) 0.037(4) Uani 0.50 1 d P C -1
H2A H 0.5700 1.1132 0.8137 0.044 Uiso 0.50 1 calc PR C -1
C3 C 0.5512(9) 1.0092(9) 0.8027(9) 0.028(3) Uani 0.50 1 d P C -1
H3A H 0.5817 0.9900 0.8393 0.033 Uiso 0.50 1 calc PR C -1
C1S C 0.0262(4) 0.8928(4) 0.7230(4) 0.0554(19) Uani 1 1 d . . .
H1SA H 0.0445 0.8499 0.7048 0.083 Uiso 1 1 calc R . .
C2S C 0.0514(4) 0.9551(5) 0.6957(4) 0.057(2) Uani 1 1 d . . .
H2SA H 0.0872 0.9554 0.6585 0.069 Uiso 1 1 calc R . .
C3S C 0.0247(5) 1.0170(5) 0.7226(6) 0.078(3) Uani 1 1 d . . .
H3SA H 0.0409 1.0600 0.7027 0.117 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
O1 Co1 N2 88.81(14) . .
O1 Co1 N2 88.81(14) . 2_656
N2 Co1 N2 177.6(3) . 2_656
O1 Co1 N1 89.33(14) . 2_656
N2 Co1 N1 90.1(2) . 2_656
N2 Co1 N1 89.9(2) 2_656 2_656
O1 Co1 N1 89.33(13) . .
N2 Co1 N1 89.9(2) . .
N2 Co1 N1 90.1(2) 2_656 .
N1 Co1 N1 178.7(3) 2_656 .
O1 Co1 N3 175(3) . .
N2 Co1 N3 96(3) . .
N2 Co1 N3 87(3) 2_656 .
N1 Co1 N3 89(5) 2_656 .
N1 Co1 N3 92(5) . .
O1 Co1 N3 175(3) . 2_656
N2 Co1 N3 87(3) . 2_656
N2 Co1 N3 96(3) 2_656 2_656
N1 Co1 N3 92(5) 2_656 2_656
N1 Co1 N3 89(5) . 2_656
N3 Co1 N3 10(7) . 2_656
O2 O1 O2 104.6(15) 2_656 .
O2 O1 Co1 127.7(7) 2_656 .
O2 O1 Co1 127.7(7) . .
O1 O2 O2 37.7(7) . 2_656
C(A1 N1 C(A2 105.2(5) . .
C(A1 N1 Co1 127.1(4) . .
C(A2 N1 Co1 127.6(4) . .
C(A4 N2 C(A3 104.6(5) . .
C(A4 N2 Co1 127.7(4) . .
C(A3 N2 Co1 127.8(4) . .
C12 N5 C7 128.2(6) . .
C12 N5 H5A 115.9 . .
C7 N5 H5A 115.9 . .
C19 N6 C14 130.6(5) . .
C19 N6 H6A 114.7 . .
C14 N6 H6A 114.7 . .
N1 C(A1 C(M1 126.4(5) . .
N1 C(A1 C(B1 109.8(5) . .
C(M1 C(A1 C(B1 123.8(5) . .
C(M2 C(A2 N1 125.8(5) . .
C(M2 C(A2 C(B2 124.0(6) . .
N1 C(A2 C(B2 110.1(5) . .
N2 C(A3 C(M2 124.9(6) . .
N2 C(A3 C(B3 110.6(5) . .
C(M2 C(A3 C(B3 124.6(6) . .
N2 C(A4 C(M1 125.3(5) . 2_656
N2 C(A4 C(B4 110.9(5) . .
C(M1 C(A4 C(B4 123.7(5) 2_656 .
C(B2 C(B1 C(A1 107.6(5) . .
C(B2 C(B1 H(BA 126.2 . .
C(A1 C(B1 H(BA 126.2 . .
C(B1 C(B2 C(A2 107.3(5) . .
C(B1 C(B2 H(BB 126.4 . .
C(A2 C(B2 H(BB 126.4 . .
C(B4 C(B3 C(A3 107.5(6) . .
C(B4 C(B3 H(BC 126.2 . .
C(A3 C(B3 H(BC 126.2 . .
C(B3 C(B4 C(A4 106.4(6) . .
C(B3 C(B4 H(BD 126.8 . .
C(A4 C(B4 H(BD 126.8 . .
C(A1 C(M1 C(A4 123.3(5) . 2_656
C(A1 C(M1 C6 119.0(5) . .
C(A4 C(M1 C6 117.6(5) 2_656 .
C(A2 C(M2 C(A3 123.8(6) . .
C(A2 C(M2 C13 119.2(5) . .
C(A3 C(M2 C13 117.0(6) . .
C7 C6 C11 118.9(6) . .
C7 C6 C(M1 122.3(5) . .
C11 C6 C(M1 118.8(6) . .
C8 C7 C6 119.8(6) . .
C8 C7 N5 122.1(6) . .
C6 C7 N5 118.1(5) . .
C9 C8 C7 120.5(7) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C8 C9 C10 120.9(7) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C11 C10 C9 119.1(6) . .
C11 C10 H10A 120.4 . .
C9 C10 H10A 120.4 . .
C10 C11 C6 120.7(6) . .
C10 C11 H11A 119.7 . .
C6 C11 H11A 119.7 . .
O3 C12 N5 122.0(7) . .
O3 C12 C20 121.8(7) . .
N5 C12 C20 115.6(6) . .
O3 C12 C20B 120.3(7) . .
N5 C12 C20B 116.9(7) . .
C20 C12 C20B 17.0(6) . .
C14 C13 C18 120.0(6) . .
C14 C13 C(M2 119.4(5) . .
C18 C13 C(M2 120.5(6) . .
C13 C14 C15 119.8(6) . .
C13 C14 N6 117.4(6) . .
C15 C14 N6 122.8(6) . .
C16 C15 C14 120.1(7) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 C16 C15 120.6(6) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 119.5(6) . .
C16 C17 H17A 120.3 . .
C18 C17 H17A 120.3 . .
C13 C18 C17 120.1(7) . .
C13 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
O4 C19 N6 123.7(6) . .
O4 C19 C24B 116.7(8) . .
N6 C19 C24B 119.1(7) . .
O4 C19 C24 124.3(7) . .
N6 C19 C24 112.0(6) . .
C24B C19 C24 11.1(8) . .
C23 C20 C22 109.5 . .
C23 C20 C21 109.5 . .
C22 C20 C21 109.5 . .
C23 C20 C12 116.3(9) . .
C22 C20 C12 101.3(8) . .
C21 C20 C12 110.4(8) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21B C20B C23B 109.5 . .
C21B C20B C22B 109.5 . .
C23B C20B C22B 109.5 . .
C21B C20B C12 109.8(10) . .
C23B C20B C12 104.3(11) . .
C22B C20B C12 114.2(9) . .
C20B C21B H21D 109.5 . .
C20B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C20B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C20B C22B H22D 109.5 . .
C20B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C20B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C20B C23B H23D 109.5 . .
C20B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C20B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C27 C24 C25 109.5 . .
C27 C24 C26 109.5 . .
C25 C24 C26 109.5 . .
C27 C24 C19 103.0(10) . .
C25 C24 C19 116.4(10) . .
C26 C24 C19 108.8(14) . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26B C24B C25B 109.5 . .
C26B C24B C27B 109.5 . .
C25B C24B C27B 109.5 . .
C26B C24B C19 103.4(13) . .
C25B C24B C19 114.4(11) . .
C27B C24B C19 110.4(10) . .
C24B C26B H26D 109.5 . .
C24B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C24B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C24B C25B H25D 109.5 . .
C24B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C24B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C24B C27B H27D 109.5 . .
C24B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C24B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C1 N4 C2 104.8(16) . .
C1 N4 C4 126.1(18) . .
C2 N4 C4 128.8(16) . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C5 H5D 109.5 . .
H5B C5 H5D 109.5 . .
H5C C5 H5D 109.5 . .
N4 C4 C5 113.4(13) . .
N4 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
N4 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
N3 C1 N4 116(5) . .
N3 C1 H1A 121.9 . .
N4 C1 H1A 121.9 . .
C1 N3 C3 102(2) . .
C1 N3 Co1 130(7) . .
C3 N3 Co1 128(6) . .
C3 C2 N4 105.1(15) . .
C3 C2 H2A 127.5 . .
N4 C2 H2A 127.5 . .
C2 C3 N3 112(3) . .
C2 C3 H3A 123.9 . .
N3 C3 H3A 123.9 . .
C2S C1S C1S 119.8(5) . 2_556
C2S C1S H1SA 120.1 . .
C1S C1S H1SA 120.1 2_556 .
C3S C2S C1S 119.7(8) . .
C3S C2S H2SA 120.2 . .
C1S C2S H2SA 120.2 . .
C3S C3S C2S 120.5(5) 2_556 .
C3S C3S H3SA 119.8 2_556 .
C2S C3S H3SA 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.918(7) .
Co1 N2 1.978(5) .
Co1 N2 1.978(5) 2_656
Co1 N1 1.979(5) 2_656
Co1 N1 1.979(5) .
Co1 N3 2.016(17) .
Co1 N3 2.016(16) 2_656
O1 O2 1.127(12) 2_656
O1 O2 1.127(12) .
O2 O2 1.78(3) 2_656
O3 C12 1.200(8) .
O4 C19 1.221(8) .
N1 C(A1 1.373(8) .
N1 C(A2 1.386(8) .
N2 C(A4 1.368(8) .
N2 C(A3 1.389(8) .
N5 C12 1.367(9) .
N5 C7 1.397(9) .
N5 H5A 0.8800 .
N6 C19 1.358(8) .
N6 C14 1.401(8) .
N6 H6A 0.8800 .
C(A1 C(M1 1.373(9) .
C(A1 C(B1 1.443(8) .
C(A2 C(M2 1.370(9) .
C(A2 C(B2 1.433(8) .
C(A3 C(M2 1.402(8) .
C(A3 C(B3 1.411(9) .
C(A4 C(M1 1.402(8) 2_656
C(A4 C(B4 1.432(9) .
C(B1 C(B2 1.330(9) .
C(B1 H(BA 0.9500 .
C(B2 H(BB 0.9500 .
C(B3 C(B4 1.352(9) .
C(B3 H(BC 0.9500 .
C(B4 H(BD 0.9500 .
C(M1 C(A4 1.402(8) 2_656
C(M1 C6 1.492(8) .
C(M2 C13 1.510(9) .
C6 C7 1.393(9) .
C6 C11 1.395(9) .
C7 C8 1.383(9) .
C8 C9 1.354(10) .
C8 H8A 0.9500 .
C9 C10 1.389(11) .
C9 H9A 0.9500 .
C10 C11 1.375(10) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C20 1.529(11) .
C12 C20B 1.538(13) .
C13 C14 1.381(9) .
C13 C18 1.386(9) .
C14 C15 1.398(9) .
C15 C16 1.379(10) .
C15 H15A 0.9500 .
C16 C17 1.378(11) .
C16 H16A 0.9500 .
C17 C18 1.403(10) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24B 1.536(15) .
C19 C24 1.582(15) .
C20 C23 1.5069 .
C20 C22 1.5069 .
C20 C21 1.5070 .
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 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C20B C21B 1.5069 .
C20B C23B 1.5070 .
C20B C22B 1.5070 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24 C27 1.5069 .
C24 C25 1.5070 .
C24 C26 1.5070 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C24B C26B 1.5068 .
C24B C25B 1.5070 .
C24B C27B 1.5070 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
N4 C1 1.35(3) .
N4 C2 1.38(3) .
N4 C4 1.452(19) .
C5 C4 1.51(2) .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C5 H5D 0.9800 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C1 N3 1.24(9) .
C1 H1A 0.9500 .
N3 C3 1.41(10) .
C2 C3 1.31(3) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C1S C2S 1.377(12) .
C1S C1S 1.384(16) 2_556
C1S H1SA 0.9500 .
C2S C3S 1.376(13) .
C2S H2SA 0.9500 .
C3S C3S 1.358(19) 2_556
C3S H3SA 0.9500 .
