#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/78/1517852.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_1517852
loop_
_publ_author_name
'Velasco, V.'
'Aguilà, D.'
'Barrios, L. A.'
'Borilovic, I.'
'Roubeau, O.'
'Ribas-Ariño, J.'
'Fumanal, M.'
'Teat, S. J.'
'Aromí, G.'
_publ_section_title
;
 New coordination features; a bridging pyridine and the forced shortest
 non-covalent distance between two CO32−species
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              123
_journal_paper_doi               10.1039/C4SC02491E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C81 H62 Co4 N9 O13, N O3, 6(C5 H5 N)'
_chemical_formula_sum            'C111 H92 Co4 N16 O16'
_chemical_formula_weight         2141.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.833(2)
_cell_length_b                   19.112(2)
_cell_length_c                   30.840(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      2.75
_cell_volume                     9726(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXTL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            46863
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.554
_diffrn_reflns_theta_min         2.616
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13526
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1214P)²+6.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11941
_reflns_number_total             13526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc02491e2.cif
_cod_data_source_block           vv182
_cod_depositor_comments
'Adding full bibliography for 1517851--1517853.cif.'
_cod_database_code               1517852
#BEGIN Tags that were not found in dictionaries:
_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   0.734
_shelx_estimated_absorpt_t_max   0.834
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59860(2) 0.28591(2) 0.07531(2) 0.01848(9) Uani 1 1 d . . . . .
Co2 Co 0.40485(2) 0.24511(2) 0.22452(2) 0.01912(9) Uani 1 1 d . . . . .
O1 O 0.55059(9) 0.26593(8) 0.01662(4) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.49795(9) 0.29891(7) 0.09281(4) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.41858(9) 0.26788(8) 0.16056(4) 0.0239(3) Uani 1 1 d . . . . .
O4 O 0.35183(9) 0.26912(8) 0.27878(4) 0.0239(3) Uani 1 1 d . . . . .
O5 O 0.34953(9) 0.30314(8) 0.36545(4) 0.0225(3) Uani 1 1 d . . . . .
O6 O 0.30208(9) 0.27128(8) 0.44196(4) 0.0236(3) Uani 1 1 d . . . . .
O7 O 0.5000 0.19176(11) 0.2500 0.0230(4) Uani 1 2 d S T P A .
H7 H 0.5000 0.150(2) 0.2500 0.028 Uiso 1 2 d S U P . .
N1 N 0.30724(10) 0.30915(9) 0.19908(5) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.59160(11) 0.18828(9) 0.09179(6) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.59890(11) 0.38492(9) 0.06113(5) 0.0227(3) Uani 1 1 d . . . . .
N4 N 0.33317(11) 0.15176(9) 0.20714(6) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.47668(13) 0.28305(9) -0.00201(6) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.45768(14) 0.27949(11) -0.04919(6) 0.0250(4) Uani 1 1 d . . . . .
H2A H 0.4998 0.2695 -0.0647 0.030 Uiso 1 1 calc R U . . .
C3 C 0.38025(15) 0.29010(11) -0.07286(6) 0.0282(4) Uani 1 1 d . . . . .
H3A H 0.3696 0.2871 -0.1042 0.034 Uiso 1 1 calc R U . . .
C4 C 0.31725(14) 0.30530(12) -0.05076(6) 0.0287(4) Uani 1 1 d . . . . .
H4A H 0.2634 0.3111 -0.0669 0.034 Uiso 1 1 calc R U . . .
C5 C 0.33405(13) 0.31170(11) -0.00529(6) 0.0248(4) Uani 1 1 d . . . . .
H5A H 0.2911 0.3226 0.0094 0.030 Uiso 1 1 calc R U . . .
C6 C 0.41320(12) 0.30255(10) 0.02017(6) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.42735(12) 0.30662(9) 0.06897(5) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.36153(12) 0.31883(10) 0.09089(6) 0.0224(3) Uani 1 1 d . . . . .
H8A H 0.3135 0.3393 0.0744 0.027 Uiso 1 1 calc R U . . .
C9 C 0.36361(12) 0.30240(10) 0.13515(6) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.29370(12) 0.32553(10) 0.15592(6) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.22299(14) 0.36035(12) 0.13620(6) 0.0286(4) Uani 1 1 d . . . . .
H11A H 0.2125 0.3716 0.1056 0.034 Uiso 1 1 calc R U . . .
C12 C 0.16826(15) 0.37805(14) 0.16289(7) 0.0338(5) Uani 1 1 d . . . . .
H12A H 0.1190 0.4009 0.1502 0.041 Uiso 1 1 calc R U . . .
C13 C 0.18470(14) 0.36279(12) 0.20796(6) 0.0292(4) Uani 1 1 d . . . . .
H13A H 0.1482 0.3761 0.2264 0.035 Uiso 1 1 calc R U . . .
C14 C 0.25609(12) 0.32763(10) 0.22514(6) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.28865(12) 0.30654(10) 0.27268(6) 0.0215(3) Uani 1 1 d . . . . .
C16 C 0.24743(13) 0.33006(11) 0.30514(6) 0.0241(4) Uani 1 1 d . . . . .
H16A H 0.1963 0.3519 0.2955 0.029 Uiso 1 1 calc R U . . .
C17 C 0.27669(12) 0.32355(10) 0.35155(6) 0.0212(3) Uani 1 1 d . . . . .
C18 C 0.22158(12) 0.33858(10) 0.38220(6) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.14960(13) 0.37739(11) 0.36850(6) 0.0259(4) Uani 1 1 d . . . . .
H19A H 0.1398 0.3992 0.3403 0.031 Uiso 1 1 calc R U . . .
C20 C 0.09307(14) 0.38447(12) 0.39507(7) 0.0297(4) Uani 1 1 d . . . . .
H20A H 0.0455 0.4115 0.3854 0.036 Uiso 1 1 calc R U . . .
C21 C 0.10648(14) 0.35133(12) 0.43645(7) 0.0298(4) Uani 1 1 d . . . . .
H21A H 0.0670 0.3549 0.4545 0.036 Uiso 1 1 calc R U . . .
C22 C 0.17621(13) 0.31365(11) 0.45115(6) 0.0262(4) Uani 1 1 d . . . . .
H22A H 0.1840 0.2912 0.4792 0.031 Uiso 1 1 calc R U . . .
C23 C 0.23677(12) 0.30768(10) 0.42517(6) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.56639(14) 0.17293(12) 0.12963(7) 0.0299(4) Uani 1 1 d . . . . .
H24A H 0.5560 0.2100 0.1483 0.036 Uiso 1 1 calc R U . . .
C25 C 0.55529(16) 0.10422(14) 0.14197(9) 0.0420(6) Uani 1 1 d . . . . .
H25A H 0.5375 0.0941 0.1687 0.050 Uiso 1 1 calc R U . . .
C26 C 0.57073(19) 0.05115(15) 0.11450(13) 0.0561(8) Uani 1 1 d . . . . .
H26A H 0.5630 0.0038 0.1221 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5974(2) 0.06672(16) 0.07591(14) 0.0585(9) Uani 1 1 d . . . . .
H27A H 0.6092 0.0303 0.0572 0.070 Uiso 1 1 calc R U . . .
C28 C 0.60672(17) 0.13663(13) 0.06499(10) 0.0403(5) Uani 1 1 d . . . . .
H28A H 0.6239 0.1479 0.0383 0.048 Uiso 1 1 calc R U . . .
C29 C 0.58015(14) 0.43174(11) 0.09009(7) 0.0285(4) Uani 1 1 d . . . . .
H29A H 0.5706 0.4155 0.1177 0.034 Uiso 1 1 calc R U . . .
C30 C 0.57420(17) 0.50287(13) 0.08109(9) 0.0381(5) Uani 1 1 d . . . . .
H30A H 0.5611 0.5349 0.1022 0.046 Uiso 1 1 calc R U . . .
C31 C 0.58779(16) 0.52626(13) 0.04059(9) 0.0395(5) Uani 1 1 d . . . . .
H31A H 0.5843 0.5747 0.0335 0.047 Uiso 1 1 calc R U . . .
C32 C 0.60656(15) 0.47796(14) 0.01073(8) 0.0364(5) Uani 1 1 d . . . . .
H32A H 0.6150 0.4928 -0.0174 0.044 Uiso 1 1 calc R U . . .
C33 C 0.61290(13) 0.40786(12) 0.02225(6) 0.0277(4) Uani 1 1 d . . . . .
H33A H 0.6276 0.3751 0.0020 0.033 Uiso 1 1 calc R U . . .
C34 C 0.29749(17) 0.13583(14) 0.16572(8) 0.0392(5) Uani 1 1 d . . . . .
H34A H 0.3013 0.1687 0.1431 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2554(2) 0.07454(17) 0.15373(10) 0.0505(7) Uani 1 1 d . . . . .
H35A H 0.2296 0.0664 0.1239 0.061 Uiso 1 1 calc R U . . .
C36 C 0.25170(19) 0.02561(15) 0.18595(12) 0.0493(7) Uani 1 1 d . . . . .
H36A H 0.2236 -0.0173 0.1789 0.059 Uiso 1 1 calc R U . . .
C37 C 0.2896(2) 0.04032(17) 0.22856(12) 0.0569(8) Uani 1 1 d . . . . .
H37A H 0.2887 0.0073 0.2515 0.068 Uiso 1 1 calc R U . . .
C38 C 0.32929(18) 0.10379(15) 0.23800(9) 0.0441(6) Uani 1 1 d . . . . .
H38A H 0.3548 0.1134 0.2677 0.053 Uiso 1 1 calc R U . . .
N5 N 0.4853(3) 0.34567(18) 0.2456(3) 0.0288(12) Uani 0.5 1 d . U P A -1
C39 C 0.5142(8) 0.3816(14) 0.2140(8) 0.0303(17) Uani 0.5 1 d . U P A -1
H39 H 0.5245 0.3579 0.1886 0.036 Uiso 0.5 1 calc R U P A -1
C40 C 0.5286(9) 0.4522(9) 0.2188(6) 0.043(2) Uani 0.5 1 d . U P A -1
H40 H 0.5499 0.4762 0.1966 0.052 Uiso 0.5 1 calc R U P A -1
C41 C 0.5138(7) 0.4878(3) 0.2532(6) 0.051(3) Uani 0.5 1 d . U P A -1
H41 H 0.5224 0.5369 0.2550 0.062 Uiso 0.5 1 calc R U P A -1
C42 C 0.4853(10) 0.4524(8) 0.2872(6) 0.046(2) Uani 0.5 1 d . U P A -1
H42 H 0.4742 0.4761 0.3124 0.055 Uiso 0.5 1 calc R U P A -1
C43 C 0.4744(10) 0.3807(14) 0.2815(8) 0.0320(18) Uani 0.5 1 d . U P A -1
H43 H 0.4582 0.3548 0.3046 0.038 Uiso 0.5 1 calc R U P A -1
N1S N 0.17905(14) 0.42189(12) 0.02750(7) 0.0376(4) Uani 1 1 d . . . . .
C1S C 0.20746(16) 0.47350(14) 0.00551(8) 0.0372(5) Uani 1 1 d . . . . .
H1SA H 0.2431 0.5067 0.0221 0.045 Uiso 1 1 calc R U . . .
C2S C 0.18780(16) 0.48129(14) -0.04009(8) 0.0383(5) Uani 1 1 d . . . . .
H2SA H 0.2092 0.5190 -0.0543 0.046 Uiso 1 1 calc R U . . .
C3S C 0.13643(16) 0.43292(15) -0.06432(8) 0.0406(5) Uani 1 1 d . . . . .
H3SA H 0.1213 0.4370 -0.0956 0.049 Uiso 1 1 calc R U . . .
C4S C 0.10739(17) 0.37867(14) -0.04248(9) 0.0413(6) Uani 1 1 d . . . . .
H4SA H 0.0729 0.3440 -0.0584 0.050 Uiso 1 1 calc R U . . .
C5S C 0.12962(17) 0.37570(13) 0.00339(9) 0.0387(5) Uani 1 1 d . . . . .
H5SA H 0.1085 0.3388 0.0184 0.046 Uiso 1 1 calc R U . . .
N2S N 0.6644(2) 0.43798(17) 0.91177(10) 0.0619(7) Uani 1 1 d . . . . .
C6S C 0.6569(3) 0.48476(18) 0.87978(14) 0.0652(9) Uani 1 1 d . . . . .
H6SA H 0.6383 0.5302 0.8853 0.078 Uiso 1 1 calc R U . . .
C7S C 0.6745(3) 0.4716(2) 0.83900(15) 0.0747(11) Uani 1 1 d . . . . .
H7SA H 0.6663 0.5063 0.8165 0.090 Uiso 1 1 calc R U . . .
C8S C 0.7048(3) 0.4056(2) 0.83173(13) 0.0699(10) Uani 1 1 d . . . . .
H8SA H 0.7179 0.3941 0.8040 0.084 Uiso 1 1 calc R U . . .
C9S C 0.7149(2) 0.3587(2) 0.86472(14) 0.0655(9) Uani 1 1 d . . . . .
H9SA H 0.7362 0.3136 0.8609 0.079 Uiso 1 1 calc R U . . .
C10S C 0.6941(3) 0.3767(2) 0.90393(13) 0.0650(9) Uani 1 1 d . . . . .
H10A H 0.7017 0.3429 0.9269 0.078 Uiso 1 1 calc R U . . .
N3S N 0.44151(19) 0.38433(17) 0.82730(10) 0.0587(7) Uani 1 1 d . . . . .
C11S C 0.4003(2) 0.3534(2) 0.79124(12) 0.0619(9) Uani 1 1 d . . . . .
H11B H 0.3571 0.3788 0.7737 0.074 Uiso 1 1 calc R U . . .
C12S C 0.4153(3) 0.2881(2) 0.77776(14) 0.0701(10) Uani 1 1 d . . . . .
H12B H 0.3847 0.2695 0.7511 0.084 Uiso 1 1 calc R U . . .
C13S C 0.4759(3) 0.2490(2) 0.80354(16) 0.0658(10) Uani 1 1 d . . . . .
H13B H 0.4867 0.2025 0.7956 0.079 Uiso 1 1 calc R U . . .
C14S C 0.5197(2) 0.27923(19) 0.84067(13) 0.0563(8) Uani 1 1 d . . . . .
H14A H 0.5625 0.2544 0.8590 0.068 Uiso 1 1 calc R U . . .
C15S C 0.5006(2) 0.34658(18) 0.85128(11) 0.0528(7) Uani 1 1 d . . . . .
H15A H 0.5316 0.3671 0.8772 0.063 Uiso 1 1 calc R U . . .
N6 N 0.5000 -0.0237(2) 0.2500 0.0733(13) Uani 1 2 d S TU P . .
O8 O 0.5026(5) 0.0327(3) 0.23793(18) 0.0678(15) Uani 0.5 1 d . . P B .
O9 O 0.4730(4) -0.0255(3) 0.29286(17) 0.0695(14) Uani 0.5 1 d . . P B .
O10 O 0.5109(12) -0.0746(7) 0.2351(6) 0.079(3) Uani 0.25 1 d . U P B 1
O10B O 0.4681(9) -0.0820(6) 0.2390(7) 0.075(3) Uani 0.25 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Co Co 0.1760 1.1404
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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 O6 86.19(6) . 2_655
O1 Co1 O5 177.57(7) . 2_655
O6 Co1 O5 91.90(6) 2_655 2_655
O1 Co1 O2 93.60(6) . .
O6 Co1 O2 178.96(6) 2_655 .
O5 Co1 O2 88.29(6) 2_655 .
O1 Co1 N3 90.05(7) . .
O6 Co1 N3 92.24(7) 2_655 .
O5 Co1 N3 91.52(7) 2_655 .
O2 Co1 N3 88.77(7) . .
O1 Co1 N2 91.16(7) . .
O6 Co1 N2 91.99(7) 2_655 .
O5 Co1 N2 87.41(7) 2_655 .
O2 Co1 N2 87.00(7) . .
N3 Co1 N2 175.67(7) . .
O7 Co2 N1 175.70(7) . .
O7 Co2 O3 104.96(4) . .
N1 Co2 O3 75.27(6) . .
O7 Co2 O4 103.92(4) . .
N1 Co2 O4 75.08(6) . .
O3 Co2 O4 148.96(6) . .
O7 Co2 N4 92.44(7) . .
N1 Co2 N4 91.81(7) . .
O3 Co2 N4 95.68(6) . .
O4 Co2 N4 94.23(7) . .
O7 Co2 N5 86.17(11) . .
N1 Co2 N5 89.57(11) . .
O3 Co2 N5 85.8(2) . .
O4 Co2 N5 85.0(2) . .
N4 Co2 N5 178.22(15) . .
C1 O1 Co1 124.55(12) . .
C7 O2 Co1 129.41(12) . .
C9 O3 Co2 119.31(12) . .
C15 O4 Co2 118.89(12) . .
C17 O5 Co1 127.35(12) . 2_655
C23 O6 Co1 122.12(12) . 2_655
Co2 O7 Co2 116.22(11) . 2_655
Co2 O7 H7 121.89(5) . .
Co2 O7 H7 121.89(6) 2_655 .
C14 N1 C10 122.10(17) . .
C14 N1 Co2 119.00(12) . .
C10 N1 Co2 118.64(13) . .
C28 N2 C24 120.1(2) . .
C28 N2 Co1 121.05(16) . .
C24 N2 Co1 118.70(15) . .
C33 N3 C29 118.83(19) . .
C33 N3 Co1 121.92(15) . .
C29 N3 Co1 119.15(14) . .
C38 N4 C34 116.8(2) . .
C38 N4 Co2 119.65(16) . .
C34 N4 Co2 123.31(15) . .
O1 C1 C6 126.40(16) . .
O1 C1 C2 116.02(17) . .
C6 C1 C2 117.55(18) . .
C3 C2 C1 122.06(19) . .
C3 C2 H2A 119.0 . .
C1 C2 H2A 119.0 . .
C2 C3 C4 120.09(18) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 119.4(2) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C4 C5 C6 122.24(19) . .
C4 C5 H5A 118.9 . .
C6 C5 H5A 118.9 . .
C5 C6 C1 118.53(16) . .
C5 C6 C7 120.14(17) . .
C1 C6 C7 121.08(17) . .
O2 C7 C8 117.91(15) . .
O2 C7 C6 121.64(17) . .
C8 C7 C6 120.46(17) . .
C9 C8 C7 123.74(18) . .
C9 C8 H8A 118.1 . .
C7 C8 H8A 118.1 . .
O3 C9 C8 126.45(18) . .
O3 C9 C10 115.01(15) . .
C8 C9 C10 118.53(16) . .
N1 C10 C11 120.47(17) . .
N1 C10 C9 110.96(16) . .
C11 C10 C9 128.55(16) . .
C12 C11 C10 117.74(17) . .
C12 C11 H11A 121.1 . .
C10 C11 H11A 121.1 . .
C11 C12 C13 121.0(2) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C14 C13 C12 117.95(18) . .
C14 C13 H13A 121.0 . .
C12 C13 H13A 121.0 . .
N1 C14 C13 120.72(16) . .
N1 C14 C15 111.03(16) . .
C13 C14 C15 128.24(17) . .
O4 C15 C16 126.61(17) . .
O4 C15 C14 115.30(16) . .
C16 C15 C14 118.10(17) . .
C15 C16 C17 124.67(18) . .
C15 C16 H16A 117.7 . .
C17 C16 H16A 117.7 . .
O5 C17 C16 118.84(16) . .
O5 C17 C18 121.80(16) . .
C16 C17 C18 119.33(17) . .
C19 C18 C23 118.75(17) . .
C19 C18 C17 121.37(16) . .
C23 C18 C17 119.58(17) . .
C20 C19 C18 121.69(18) . .
C20 C19 H19A 119.2 . .
C18 C19 H19A 119.2 . .
C19 C20 C21 119.4(2) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C22 C21 C20 120.66(19) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 121.13(18) . .
C21 C22 H22A 119.4 . .
C23 C22 H22A 119.4 . .
O6 C23 C22 117.18(17) . .
O6 C23 C18 124.48(17) . .
C22 C23 C18 118.29(18) . .
N2 C24 C25 121.6(2) . .
N2 C24 H24A 119.2 . .
C25 C24 H24A 119.2 . .
C26 C25 C24 118.4(3) . .
C26 C25 H25A 120.8 . .
C24 C25 H25A 120.8 . .
C25 C26 C27 120.2(3) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C26 C27 C28 119.0(3) . .
C26 C27 H27A 120.5 . .
C28 C27 H27A 120.5 . .
N2 C28 C27 120.8(3) . .
N2 C28 H28A 119.6 . .
C27 C28 H28A 119.6 . .
N3 C29 C30 122.4(2) . .
N3 C29 H29A 118.8 . .
C30 C29 H29A 118.8 . .
C29 C30 C31 118.5(2) . .
C29 C30 H30A 120.7 . .
C31 C30 H30A 120.7 . .
C32 C31 C30 119.0(2) . .
C32 C31 H31A 120.5 . .
C30 C31 H31A 120.5 . .
C31 C32 C33 119.4(2) . .
C31 C32 H32A 120.3 . .
C33 C32 H32A 120.3 . .
N3 C33 C32 121.8(2) . .
N3 C33 H33A 119.1 . .
C32 C33 H33A 119.1 . .
N4 C34 C35 124.0(2) . .
N4 C34 H34A 118.0 . .
C35 C34 H34A 118.0 . .
C36 C35 C34 118.5(3) . .
C36 C35 H35A 120.7 . .
C34 C35 H35A 120.7 . .
C37 C36 C35 118.3(3) . .
C37 C36 H36A 120.9 . .
C35 C36 H36A 120.9 . .
C36 C37 C38 119.6(3) . .
C36 C37 H37A 120.2 . .
C38 C37 H37A 120.2 . .
N4 C38 C37 122.8(3) . .
N4 C38 H38A 118.6 . .
C37 C38 H38A 118.6 . .
C43 N5 C39 117.9(4) . .
C43 N5 Co2 118.0(10) . .
C39 N5 Co2 118.7(11) . .
N5 C39 C40 120(2) . .
N5 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C41 C40 C39 122.1(17) . .
C41 C40 H40 118.9 . .
C39 C40 H40 118.9 . .
C40 C41 C42 119.6(4) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C43 C42 C41 115.8(17) . .
C43 C42 H42 122.1 . .
C41 C42 H42 122.1 . .
N5 C43 C42 124(2) . .
N5 C43 H43 117.9 . .
C42 C43 H43 117.9 . .
C5S N1S C1S 116.8(2) . .
N1S C1S C2S 123.7(2) . .
N1S C1S H1SA 118.1 . .
C2S C1S H1SA 118.1 . .
C3S C2S C1S 118.4(2) . .
C3S C2S H2SA 120.8 . .
C1S C2S H2SA 120.8 . .
C4S C3S C2S 119.0(2) . .
C4S C3S H3SA 120.5 . .
C2S C3S H3SA 120.5 . .
C3S C4S C5S 118.5(2) . .
C3S C4S H4SA 120.7 . .
C5S C4S H4SA 120.7 . .
N1S C5S C4S 123.5(2) . .
N1S C5S H5SA 118.2 . .
C4S C5S H5SA 118.2 . .
C10S N2S C6S 116.7(3) . .
N2S C6S C7S 123.8(4) . .
N2S C6S H6SA 118.1 . .
C7S C6S H6SA 118.1 . .
C6S C7S C8S 117.7(4) . .
C6S C7S H7SA 121.2 . .
C8S C7S H7SA 121.2 . .
C9S C8S C7S 118.6(4) . .
C9S C8S H8SA 120.7 . .
C7S C8S H8SA 120.7 . .
C8S C9S C10S 119.1(4) . .
C8S C9S H9SA 120.5 . .
C10S C9S H9SA 120.5 . .
N2S C10S C9S 124.1(4) . .
N2S C10S H10A 118.0 . .
C9S C10S H10A 118.0 . .
C11S N3S C15S 115.7(3) . .
N3S C11S C12S 124.7(4) . .
N3S C11S H11B 117.7 . .
C12S C11S H11B 117.7 . .
C11S C12S C13S 118.8(4) . .
C11S C12S H12B 120.6 . .
C13S C12S H12B 120.6 . .
C14S C13S C12S 118.1(4) . .
C14S C13S H13B 121.0 . .
C12S C13S H13B 121.0 . .
C13S C14S C15S 118.8(4) . .
C13S C14S H14A 120.6 . .
C15S C14S H14A 120.6 . .
N3S C15S C14S 123.9(3) . .
N3S C15S H15A 118.1 . .
C14S C15S H15A 118.1 . .
O10 N6 O10 57.1(18) 2_655 .
O10 N6 O8 132.3(10) 2_655 2_655
O10 N6 O8 169.5(10) . 2_655
O10 N6 O8 169.5(10) 2_655 .
O10 N6 O8 132.2(10) . .
O8 N6 O8 39.1(5) 2_655 .
O8 N6 O10B 142.3(9) 2_655 2_655
O8 N6 O10B 152.0(9) . 2_655
O8 N6 O10B 152.0(9) 2_655 .
O8 N6 O10B 142.3(9) . .
O10B N6 O10B 54.7(14) 2_655 .
O10 N6 O9 60.2(9) 2_655 .
O10 N6 O9 117.2(10) . .
O8 N6 O9 72.1(4) 2_655 .
O8 N6 O9 110.5(4) . .
O10B N6 O9 85.9(10) 2_655 .
O10B N6 O9 91.8(10) . .
O10 N6 O9 117.2(10) 2_655 2_655
O10 N6 O9 60.2(9) . 2_655
O8 N6 O9 110.5(4) 2_655 2_655
O8 N6 O9 72.1(4) . 2_655
O10B N6 O9 91.8(10) 2_655 2_655
O10B N6 O9 85.9(10) . 2_655
O9 N6 O9 177.4(6) . 2_655
O8 O8 N6 70.4(3) 2_655 .
O8 O8 O9 133.0(5) 2_655 2_655
N6 O8 O9 63.9(3) . 2_655
O10 O9 N6 45.9(6) 2_655 .
O10 O9 O8 89.9(7) 2_655 2_655
N6 O9 O8 44.0(3) . 2_655
O10 O10 N6 61.5(9) 2_655 .
O10 O10 O9 135.3(7) 2_655 2_655
N6 O10 O9 73.9(9) . 2_655
O10B O10B N6 62.7(7) 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 1.8699(14) .
Co1 O6 1.8733(15) 2_655
Co1 O5 1.8916(13) 2_655
Co1 O2 1.8932(14) .
Co1 N3 1.9425(17) .
Co1 N2 1.9435(18) .
Co2 O7 1.9300(12) .
Co2 N1 2.0744(16) .
Co2 O3 2.0770(14) .
Co2 O4 2.0970(14) .
Co2 N4 2.1612(18) .
Co2 N5 2.367(4) .
O1 C1 1.305(3) .
O2 C7 1.276(2) .
O3 C9 1.272(2) .
O4 C15 1.265(2) .
O5 C17 1.277(2) .
O5 Co1 1.8915(13) 2_655
O6 C23 1.318(2) .
O6 Co1 1.8733(15) 2_655
O7 Co2 1.9301(12) 2_655
O7 H7 0.81(4) .
N1 C14 1.336(2) .
N1 C10 1.342(2) .
N2 C28 1.344(3) .
N2 C24 1.351(3) .
N3 C33 1.341(2) .
N3 C29 1.345(3) .
N4 C38 1.332(3) .
N4 C34 1.335(3) .
C1 C6 1.427(3) .
C1 C2 1.428(2) .
C2 C3 1.377(3) .
C2 H2A 0.9500 .
C3 C4 1.400(3) .
C3 H3A 0.9500 .
C4 C5 1.380(3) .
C4 H4A 0.9500 .
C5 C6 1.417(3) .
C5 H5A 0.9500 .
C6 C7 1.479(2) .
C7 C8 1.426(3) .
C8 C9 1.395(2) .
C8 H8A 0.9500 .
C9 C10 1.513(3) .
C10 C11 1.394(3) .
C11 C12 1.393(3) .
C11 H11A 0.9500 .
C12 C13 1.393(3) .
C12 H12A 0.9500 .
C13 C14 1.387(3) .
C13 H13A 0.9500 .
C14 C15 1.515(2) .
C15 C16 1.400(3) .
C16 C17 1.424(2) .
C16 H16A 0.9500 .
C17 C18 1.478(3) .
C18 C19 1.412(3) .
C18 C23 1.427(2) .
C19 C20 1.380(3) .
C19 H19A 0.9500 .
C20 C21 1.402(3) .
C20 H20A 0.9500 .
C21 C22 1.375(3) .
C21 H21A 0.9500 .
C22 C23 1.420(3) .
C22 H22A 0.9500 .
C24 C25 1.390(3) .
C24 H24A 0.9500 .
C25 C26 1.379(5) .
C25 H25A 0.9500 .
C26 C27 1.385(5) .
C26 H26A 0.9500 .
C27 C28 1.394(4) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.387(3) .
C29 H29A 0.9500 .
C30 C31 1.387(4) .
C30 H30A 0.9500 .
C31 C32 1.384(4) .
C31 H31A 0.9500 .
C32 C33 1.385(3) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.381(4) .
C34 H34A 0.9500 .
C35 C36 1.375(5) .
C35 H35A 0.9500 .
C36 C37 1.372(5) .
C36 H36A 0.9500 .
C37 C38 1.388(4) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
N5 C43 1.34(2) .
N5 C39 1.36(2) .
C39 C40 1.37(3) .
C39 H39 0.9500 .
C40 C41 1.33(2) .
C40 H40 0.9500 .
C41 C42 1.41(2) .
C41 H41 0.9500 .
C42 C43 1.39(3) .
C42 H42 0.9500 .
C43 H43 0.9500 .
N1S C5S 1.334(3) .
N1S C1S 1.338(3) .
C1S C2S 1.388(3) .
C1S H1SA 0.9500 .
C2S C3S 1.380(4) .
C2S H2SA 0.9500 .
C3S C4S 1.378(4) .
C3S H3SA 0.9500 .
C4S C5S 1.391(4) .
C4S H4SA 0.9500 .
C5S H5SA 0.9500 .
N2S C10S 1.314(5) .
N2S C6S 1.319(5) .
C6S C7S 1.371(6) .
C6S H6SA 0.9500 .
C7S C8S 1.396(6) .
C7S H7SA 0.9500 .
C8S C9S 1.341(6) .
C8S H8SA 0.9500 .
C9S C10S 1.367(6) .
C9S H9SA 0.9500 .
C10S H10A 0.9500 .
N3S C11S 1.328(5) .
N3S C15S 1.329(4) .
C11S C12S 1.355(6) .
C11S H11B 0.9500 .
C12S C13S 1.382(6) .
C12S H12B 0.9500 .
C13S C14S 1.362(6) .
C13S H13B 0.9500 .
C14S C15S 1.381(5) .
C14S H14A 0.9500 .
C15S H15A 0.9500 .
N6 O10 1.107(13) 2_655
N6 O10 1.107(13) .
N6 O8 1.145(6) 2_655
N6 O8 1.145(6) .
N6 O10B 1.254(12) 2_655
N6 O10B 1.254(12) .
N6 O9 1.480(5) .
N6 O9 1.480(5) 2_655
O8 O8 0.767(10) 2_655
O8 O9 1.569(8) 2_655
O9 O10 1.337(18) 2_655
O9 O8 1.569(8) 2_655
O10 O10 1.06(3) 2_655
O10 O9 1.337(18) 2_655
O10B O10B 1.15(3) 2_655
