#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004084.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_7004084
loop_
_publ_author_name
'Bates, Gareth W.'
'Gale, Philip A.'
'Light, Mark E.'
'Ogden, Mark I.'
'Warriner, Colin N.'
_publ_section_title
;
 Structural diversity in the first metal complexes of
 2,5-dicarboxamidopyrroles and 2,5-dicarbothioamidopyrroles
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              4106
_journal_page_last               4112
_journal_paper_doi               10.1039/b802506a
_journal_year                    2008
_chemical_formula_sum            'C63 H48 Co K3 N14 O25'
_chemical_formula_weight         1577.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.507(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6300(16)
_cell_length_b                   29.024(3)
_cell_length_c                   15.4370(17)
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      2.42
_cell_volume                     6524.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6814
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48591
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         11503
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1644P)²+24.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                7382
_reflns_number_total             11503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802506a.txt
_cod_data_source_block           2005sot0925
_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_original_sg_symbol_H-M      P21/n
_cod_database_code               7004084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.64923(2) 0.126977(12) 0.10027(2) 0.02376(9) Uani 1 1 d . . .
N1 N 0.46654(16) 0.03004(8) -0.16751(14) 0.0308(6) Uani 1 1 d . . .
N2 N 0.23149(15) 0.13052(8) -0.06394(15) 0.0324(6) Uani 1 1 d . . .
N3 N 0.52397(15) 0.10266(8) 0.11388(13) 0.0265(6) Uani 1 1 d . . .
N4 N 0.64559(15) 0.12919(7) 0.21768(13) 0.0241(6) Uani 1 1 d . . .
N5 N 0.77696(15) 0.14939(8) 0.14037(13) 0.0257(6) Uani 1 1 d . . .
N6 N 0.90314(15) 0.16651(8) -0.13676(14) 0.0298(6) Uani 1 1 d . . .
N7 N 1.07786(17) 0.08238(9) 0.09900(17) 0.0407(7) Uani 1 1 d . . .
O1 O 0.53265(14) 0.00465(7) -0.14790(12) 0.0362(6) Uani 1 1 d . . .
O2 O 0.42893(14) 0.03378(8) -0.24148(12) 0.0399(6) Uani 1 1 d . . .
O3 O 0.21410(14) 0.16135(7) -0.01352(14) 0.0404(6) Uani 1 1 d . . .
O4 O 0.17834(13) 0.11821(7) -0.12583(13) 0.0378(6) Uani 1 1 d . . .
O5 O 0.41463(12) 0.09728(7) 0.21271(12) 0.0316(5) Uani 1 1 d . . .
O6 O 0.87146(13) 0.16519(7) 0.26659(12) 0.0344(5) Uani 1 1 d . . .
O7 O 0.83566(14) 0.19042(7) -0.16062(12) 0.0373(6) Uani 1 1 d . . .
O8 O 0.96197(14) 0.15660(7) -0.18519(12) 0.0402(6) Uani 1 1 d . . .
O9 O 1.13722(14) 0.07515(8) 0.05067(15) 0.0515(7) Uani 1 1 d . . .
O10 O 1.08112(17) 0.06795(10) 0.17374(15) 0.0658(8) Uani 1 1 d . . .
C1 C 0.48601(18) 0.06249(9) -0.02056(16) 0.0283(7) Uani 1 1 d . . .
H1 H 0.5392 0.0450 -0.0100 0.034 Uiso 1 1 calc R . .
C2 C 0.43129(18) 0.05834(9) -0.09822(16) 0.0257(7) Uani 1 1 d . . .
C3 C 0.34731(18) 0.07952(10) -0.11490(16) 0.0286(7) Uani 1 1 d . . .
H3 H 0.3108 0.0754 -0.1670 0.034 Uiso 1 1 calc R . .
C4 C 0.32104(18) 0.10706(9) -0.04969(17) 0.0281(7) Uani 1 1 d . . .
C5 C 0.37536(18) 0.11594(9) 0.02770(17) 0.0270(7) Uani 1 1 d . . .
H5 H 0.3556 0.1362 0.0687 0.032 Uiso 1 1 calc R . .
C6 C 0.45969(18) 0.09377(9) 0.04228(16) 0.0256(7) Uani 1 1 d . . .
C7 C 0.49543(18) 0.10501(9) 0.19478(16) 0.0268(7) Uani 1 1 d . . .
C8 C 0.57187(18) 0.11825(9) 0.25894(16) 0.0266(7) Uani 1 1 d . . .
C9 C 0.59244(18) 0.12761(9) 0.34908(17) 0.0266(7) Uani 1 1 d . . .
C10 C 0.68330(18) 0.14625(10) 0.35770(16) 0.0275(7) Uani 1 1 d . . .
C11 C 0.71307(17) 0.14652(9) 0.27334(16) 0.0253(7) Uani 1 1 d . . .
C12 C 0.79515(18) 0.15463(9) 0.22821(17) 0.0273(7) Uani 1 1 d . . .
C13 C 0.85143(18) 0.14279(9) 0.09036(16) 0.0277(7) Uani 1 1 d . . .
C14 C 0.84490(18) 0.15923(10) 0.00526(17) 0.0282(7) Uani 1 1 d . . .
H14 H 0.7944 0.1767 -0.0161 0.034 Uiso 1 1 calc R . .
C15 C 0.91372(18) 0.14955(10) -0.04722(16) 0.0288(7) Uani 1 1 d . . .
C16 C 0.99197(19) 0.12498(10) -0.01936(19) 0.0330(8) Uani 1 1 d . . .
H16 H 1.0383 0.1193 -0.0552 0.040 Uiso 1 1 calc R . .
C17 C 0.99637(19) 0.10963(10) 0.06461(18) 0.0308(7) Uani 1 1 d . . .
C18 C 0.92858(19) 0.11732(9) 0.11992(17) 0.0287(7) Uani 1 1 d . . .
H18 H 0.9347 0.1055 0.1762 0.034 Uiso 1 1 calc R . .
C19 C 0.53351(18) 0.11699(9) 0.41816(16) 0.0260(7) Uani 1 1 d . . .
C20 C 0.48212(19) 0.07668(10) 0.41660(17) 0.0314(8) Uani 1 1 d . . .
H20 H 0.4850 0.0563 0.3705 0.038 Uiso 1 1 calc R . .
C21 C 0.4273(2) 0.06610(10) 0.48104(17) 0.0347(8) Uani 1 1 d . . .
H21 H 0.3937 0.0389 0.4783 0.042 Uiso 1 1 calc R . .
C22 C 0.42200(19) 0.09662(11) 0.55165(17) 0.0340(8) Uani 1 1 d . . .
H22 H 0.3851 0.0896 0.5957 0.041 Uiso 1 1 calc R . .
C23 C 0.47204(19) 0.13679(10) 0.55438(16) 0.0306(7) Uani 1 1 d . . .
H23 H 0.4691 0.1572 0.6005 0.037 Uiso 1 1 calc R . .
C24 C 0.52705(18) 0.14706(10) 0.48843(16) 0.0276(7) Uani 1 1 d . . .
H24 H 0.5603 0.1744 0.4909 0.033 Uiso 1 1 calc R . .
C25 C 0.73979(17) 0.16231(9) 0.43663(16) 0.0264(7) Uani 1 1 d . . .
C26 C 0.75714(19) 0.13408(10) 0.50907(18) 0.0329(8) Uani 1 1 d . . .
H26 H 0.7310 0.1049 0.5089 0.039 Uiso 1 1 calc R . .
C27 C 0.8127(2) 0.14876(12) 0.58145(19) 0.0400(9) Uani 1 1 d . . .
H27 H 0.8235 0.1293 0.6293 0.048 Uiso 1 1 calc R . .
C28 C 0.8521(2) 0.19173(13) 0.58334(19) 0.0474(10) Uani 1 1 d . . .
H28 H 0.8891 0.2017 0.6321 0.057 Uiso 1 1 calc R . .
C29 C 0.8358(2) 0.22014(13) 0.5108(2) 0.0510(10) Uani 1 1 d . . .
H29 H 0.8626 0.2492 0.5112 0.061 Uiso 1 1 calc R . .
C30 C 0.7807(2) 0.20598(11) 0.43881(18) 0.0377(8) Uani 1 1 d . . .
H30 H 0.7705 0.2255 0.3911 0.045 Uiso 1 1 calc R . .
N8 N 0.74074(17) -0.00112(9) 0.36369(15) 0.0377(7) Uani 1 1 d . . .
N9 N 0.96756(16) -0.03275(8) 0.15948(16) 0.0335(7) Uani 1 1 d . . .
N10 N 0.70474(15) 0.06589(8) 0.07284(13) 0.0264(6) Uani 1 1 d . . .
N11 N 0.64532(14) 0.12990(8) -0.01821(13) 0.0245(6) Uani 1 1 d . . .
N12 N 0.59960(15) 0.19053(8) 0.07480(13) 0.0263(6) Uani 1 1 d . . .
N13 N 0.76840(18) 0.30918(10) 0.24600(18) 0.0466(8) Uani 1 1 d . . .
N14 N 0.49320(17) 0.23901(8) 0.34684(15) 0.0366(7) Uani 1 1 d . . .
O11 O 0.68123(15) 0.02389(8) 0.38478(12) 0.0436(6) Uani 1 1 d . . .
O12 O 0.77590(17) -0.03163(9) 0.41154(14) 0.0596(8) Uani 1 1 d . . .
O13 O 1.00447(14) -0.05992(8) 0.21382(14) 0.0463(6) Uani 1 1 d . . .
O14 O 1.00013(15) -0.02338(9) 0.09125(14) 0.0513(7) Uani 1 1 d . . .
O15 O 0.73959(13) 0.02105(6) -0.04493(11) 0.0304(5) Uani 1 1 d . . .
O16 O 0.58314(13) 0.24544(7) -0.03469(12) 0.0325(5) Uani 1 1 d . . .
O17 O 0.79510(17) 0.32764(9) 0.18266(18) 0.0635(8) Uani 1 1 d . . .
O18 O 0.80494(15) 0.31215(9) 0.32002(16) 0.0578(7) Uani 1 1 d . . .
O19 O 0.42191(14) 0.21740(8) 0.32646(14) 0.0435(6) Uani 1 1 d . . .
O20 O 0.51308(16) 0.25579(7) 0.41898(12) 0.0430(6) Uani 1 1 d . . .
C31 C 0.72447(19) 0.03166(9) 0.21730(16) 0.0282(7) Uani 1 1 d . . .
H31 H 0.6716 0.0465 0.2317 0.034 Uiso 1 1 calc R . .
C32 C 0.7733(2) 0.00464(10) 0.27702(17) 0.0319(8) Uani 1 1 d . . .
C33 C 0.8521(2) -0.01925(10) 0.26091(18) 0.0345(8) Uani 1 1 d . . .
H33 H 0.8829 -0.0388 0.3017 0.041 Uiso 1 1 calc R . .
C34 C 0.88133(18) -0.01173(10) 0.17921(17) 0.0299(7) Uani 1 1 d . . .
C35 C 0.83510(18) 0.01510(9) 0.11596(17) 0.0283(7) Uani 1 1 d . . .
H35 H 0.8576 0.0185 0.0620 0.034 Uiso 1 1 calc R . .
C36 C 0.75368(18) 0.03734(9) 0.13358(17) 0.0275(7) Uani 1 1 d . . .
C37 C 0.71156(17) 0.05701(9) -0.01485(16) 0.0252(7) Uani 1 1 d . . .
C38 C 0.67633(17) 0.09662(9) -0.06799(16) 0.0245(7) Uani 1 1 d . . .
C39 C 0.66356(18) 0.11106(10) -0.15572(16) 0.0267(7) Uani 1 1 d . . .
C40 C 0.62234(18) 0.15540(9) -0.15421(16) 0.0266(7) Uani 1 1 d . . .
C41 C 0.61345(18) 0.16574(9) -0.06577(16) 0.0267(7) Uani 1 1 d . . .
C42 C 0.59531(18) 0.20445(9) -0.00935(16) 0.0269(7) Uani 1 1 d . . .
C43 C 0.60453(18) 0.22276(9) 0.14208(17) 0.0266(7) Uani 1 1 d . . .
C44 C 0.67699(19) 0.25380(10) 0.15339(17) 0.0316(8) Uani 1 1 d . . .
H44 H 0.7173 0.2576 0.1109 0.038 Uiso 1 1 calc R . .
C45 C 0.6874(2) 0.27931(10) 0.2311(2) 0.0360(8) Uani 1 1 d . . .
C46 C 0.6309(2) 0.27518(10) 0.29681(19) 0.0355(8) Uani 1 1 d . . .
H46 H 0.6411 0.2914 0.3488 0.043 Uiso 1 1 calc R . .
C47 C 0.55806(19) 0.24536(10) 0.28023(17) 0.0318(7) Uani 1 1 d . . .
C48 C 0.54163(18) 0.21990(9) 0.20419(17) 0.0280(7) Uani 1 1 d . . .
H48 H 0.4898 0.2013 0.1949 0.034 Uiso 1 1 calc R . .
C49 C 0.68687(18) 0.08344(9) -0.23164(16) 0.0264(7) Uani 1 1 d . . .
C50 C 0.77439(18) 0.06473(10) -0.23254(17) 0.0293(7) Uani 1 1 d . . .
H50 H 0.8190 0.0708 -0.1870 0.035 Uiso 1 1 calc R . .
C51 C 0.7951(2) 0.03723(10) -0.30059(18) 0.0338(8) Uani 1 1 d . . .
H51 H 0.8533 0.0242 -0.3000 0.041 Uiso 1 1 calc R . .
C52 C 0.7296(2) 0.02866(10) -0.37057(18) 0.0364(8) Uani 1 1 d . . .
H52 H 0.7438 0.0100 -0.4164 0.044 Uiso 1 1 calc R . .
C53 C 0.6438(2) 0.04812(10) -0.37080(17) 0.0335(8) Uani 1 1 d . . .
H53 H 0.6000 0.0431 -0.4176 0.040 Uiso 1 1 calc R . .
C54 C 0.6223(2) 0.07528(10) -0.30143(16) 0.0312(7) Uani 1 1 d . . .
H54 H 0.5640 0.0881 -0.3019 0.037 Uiso 1 1 calc R . .
C55 C 0.59481(19) 0.18704(9) -0.22754(16) 0.0282(7) Uani 1 1 d . . .
C56 C 0.6520(2) 0.19521(10) -0.29377(17) 0.0329(8) Uani 1 1 d . . .
H56 H 0.7071 0.1793 -0.2939 0.039 Uiso 1 1 calc R . .
C57 C 0.6271(2) 0.22675(10) -0.35904(17) 0.0380(8) Uani 1 1 d . . .
H57 H 0.6655 0.2317 -0.4028 0.046 Uiso 1 1 calc R . .
C58 C 0.5462(2) 0.25086(10) -0.35977(18) 0.0415(9) Uani 1 1 d . . .
H58 H 0.5300 0.2720 -0.4039 0.050 Uiso 1 1 calc R . .
C59 C 0.4892(2) 0.24377(11) -0.29511(18) 0.0392(8) Uani 1 1 d . . .
H59 H 0.4347 0.2603 -0.2954 0.047 Uiso 1 1 calc R . .
C60 C 0.5131(2) 0.21172(10) -0.22888(17) 0.0317(8) Uani 1 1 d . . .
H60 H 0.4741 0.2069 -0.1856 0.038 Uiso 1 1 calc R . .
C61 C 1.0280(3) 0.09665(14) 0.5621(3) 0.0935(6) Uani 1 1 d DU . .
H61A H 1.0599 0.0679 0.5705 0.140 Uiso 1 1 calc R . .
H61B H 1.0307 0.1069 0.5033 0.140 Uiso 1 1 calc R . .
H61C H 0.9650 0.0926 0.5731 0.140 Uiso 1 1 calc R . .
O21 O 1.0703(2) 0.13042(11) 0.6210(2) 0.0935(6) Uani 1 1 d DU . .
H21A H 1.0702 0.1211 0.6711 0.140 Uiso 1 1 calc R . .
C62A C 0.2009(5) 0.10137(16) 0.4485(7) 0.0935(6) Uani 0.50 1 d PDU A 1
H62A H 0.1778 0.0903 0.5008 0.140 Uiso 0.50 1 calc PR A 1
H62B H 0.2453 0.0799 0.4302 0.140 Uiso 0.50 1 calc PR A 1
H62C H 0.1512 0.1043 0.4036 0.140 Uiso 0.50 1 calc PR A 1
O22A O 0.2422(4) 0.14394(15) 0.4641(4) 0.0935(6) Uani 0.50 1 d PDU A 1
H22A H 0.2209 0.1563 0.5055 0.140 Uiso 0.50 1 calc PR A 1
O22B O 0.0630(5) 0.16144(13) 0.4935(4) 0.0935(6) Uani 0.50 1 d PDU B 2
H22B H 0.0109 0.1721 0.4904 0.140 Uiso 0.50 1 calc PR B 2
C62B C 0.0585(8) 0.11301(15) 0.4710(6) 0.0935(6) Uani 0.50 1 d PD B 2
H62D H 0.0768 0.1089 0.4134 0.140 Uiso 0.50 1 calc PR B 2
H62E H -0.0032 0.1021 0.4729 0.140 Uiso 0.50 1 calc PR B 2
H62F H 0.0990 0.0959 0.5118 0.140 Uiso 0.50 1 calc PR B 2
C63 C 0.2694(3) 0.11559(15) 0.2940(3) 0.0935(6) Uani 1 1 d DU . .
H63A H 0.2259 0.1004 0.3270 0.140 Uiso 1 1 calc R . .
H63B H 0.3055 0.0930 0.2672 0.140 Uiso 1 1 calc R . .
H63C H 0.2372 0.1343 0.2497 0.140 Uiso 1 1 calc R . .
O23 O 0.3262(2) 0.14305(11) 0.3484(2) 0.0935(6) Uani 1 1 d DU . .
H23A H 0.3070 0.1439 0.3966 0.140 Uiso 1 1 calc R . .
O24 O 0.8367(3) 0.27178(10) 0.0109(2) 0.1251(11) Uani 1 1 d DU . .
H99 H 0.8516(8) 0.24787(12) 0.0397(5) 0.120 Uiso 1 1 d D . .
H98 H 0.8745(4) 0.29358(14) 0.0226(10) 0.120 Uiso 1 1 d D . .
O25 O 0.6069(2) 0.33460(13) 0.7885(2) 0.1251(11) Uani 1 1 d DU . .
H96 H 0.5502(2) 0.3319(4) 0.7892(6) 0.120 Uiso 1 1 d D . .
H97 H 0.6311(3) 0.3164(2) 0.7558(4) 0.120 Uiso 1 1 d D . .
K1 K 0.72766(8) 0.26911(4) 0.86352(8) 0.0897(4) Uani 1 1 d . . .
K2 K 0.28796(4) 0.03455(2) 0.17467(4) 0.03421(17) Uani 1 1 d . . .
K3 K 0.98649(7) 0.18696(3) 0.39724(7) 0.0747(3) 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'
K K 0.2009 0.2494 '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
N4 Co1 N11 174.18(10) . . ?
N4 Co1 N3 78.02(9) . . ?
N11 Co1 N3 100.44(9) . . ?
N4 Co1 N12 96.78(9) . . ?
N11 Co1 N12 77.60(9) . . ?
N3 Co1 N12 91.55(9) . . ?
N4 Co1 N10 106.97(9) . . ?
N11 Co1 N10 78.73(9) . . ?
N3 Co1 N10 95.96(9) . . ?
N12 Co1 N10 156.09(9) . . ?
N4 Co1 N5 78.34(9) . . ?
N11 Co1 N5 103.37(9) . . ?
N3 Co1 N5 156.19(8) . . ?
N12 Co1 N5 94.06(9) . . ?
N10 Co1 N5 88.16(9) . . ?
O2 N1 O1 123.7(2) . . ?
O2 N1 C2 117.9(2) . . ?
O1 N1 C2 118.3(2) . . ?
O4 N2 O3 123.5(2) . . ?
O4 N2 C4 118.0(2) . . ?
O3 N2 C4 118.5(2) . . ?
C7 N3 C6 119.5(2) . . ?
C7 N3 Co1 116.53(17) . . ?
C6 N3 Co1 122.34(17) . . ?
C8 N4 C11 111.1(2) . . ?
C8 N4 Co1 124.47(17) . . ?
C11 N4 Co1 124.10(18) . . ?
C12 N5 C13 118.2(2) . . ?
C12 N5 Co1 115.28(17) . . ?
C13 N5 Co1 122.03(16) . . ?
O8 N6 O7 122.5(2) . . ?
O8 N6 C15 118.7(2) . . ?
O7 N6 C15 118.7(2) . . ?
O9 N7 O10 123.6(3) . . ?
O9 N7 C17 117.9(2) . . ?
O10 N7 C17 118.5(3) . . ?
N1 O1 K2 153.21(17) . 3_655 ?
C7 O5 K2 137.04(17) . . ?
C12 O6 K3 156.42(18) . . ?
N6 O7 K1 149.08(16) . 1_554 ?
N7 O9 K2 101.52(17) . 1_655 ?
N7 O10 K2 93.42(17) . 1_655 ?
C2 C1 C6 118.7(2) . . ?
C3 C2 C1 123.8(2) . . ?
C3 C2 N1 118.6(2) . . ?
C1 C2 N1 117.5(2) . . ?
C4 C3 C2 115.6(2) . . ?
C3 C4 C5 124.1(2) . . ?
C3 C4 N2 117.9(2) . . ?
C5 C4 N2 117.9(2) . . ?
C6 C5 C4 118.5(2) . . ?
C5 C6 N3 124.0(2) . . ?
C5 C6 C1 118.9(2) . . ?
N3 C6 C1 117.0(2) . . ?
O5 C7 N3 124.9(2) . . ?
O5 C7 C8 124.5(2) . . ?
N3 C7 C8 110.6(2) . . ?
N4 C8 C9 108.4(2) . . ?
N4 C8 C7 109.6(2) . . ?
C9 C8 C7 141.7(3) . . ?
C8 C9 C10 105.7(2) . . ?
C8 C9 C19 126.0(2) . . ?
C10 C9 C19 128.2(2) . . ?
C11 C10 C9 106.4(2) . . ?
C11 C10 C25 124.0(2) . . ?
C9 C10 C25 129.5(2) . . ?
N4 C11 C10 108.4(2) . . ?
N4 C11 C12 110.0(2) . . ?
C10 C11 C12 141.2(2) . . ?
O6 C12 N5 125.3(2) . . ?
O6 C12 C11 123.3(2) . . ?
N5 C12 C11 111.4(2) . . ?
C18 C13 C14 118.2(2) . . ?
C18 C13 N5 122.7(2) . . ?
C14 C13 N5 119.0(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C15 C16 123.5(2) . . ?
C14 C15 N6 118.0(2) . . ?
C16 C15 N6 118.5(2) . . ?
C17 C16 C15 115.2(3) . . ?
C16 C17 C18 124.1(3) . . ?
C16 C17 N7 118.4(3) . . ?
C18 C17 N7 117.5(2) . . ?
C17 C18 C13 119.3(2) . . ?
C20 C19 C24 117.4(2) . . ?
C20 C19 C9 121.3(2) . . ?
C24 C19 C9 121.3(2) . . ?
C21 C20 C19 121.9(3) . . ?
C20 C21 C22 119.9(3) . . ?
C23 C22 C21 119.1(3) . . ?
C22 C23 C24 120.2(3) . . ?
C23 C24 C19 121.3(3) . . ?
C26 C25 C30 118.0(2) . . ?
C26 C25 C10 121.4(2) . . ?
C30 C25 C10 120.5(2) . . ?
C27 C26 C25 121.0(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 118.8(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 K3 80.9(2) . . ?
C28 C29 K3 101.2(2) . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 K3 73.9(2) . . ?
C25 C30 K3 104.37(19) . . ?
O11 N8 O12 122.8(2) . . ?
O11 N8 C32 118.9(2) . . ?
O12 N8 C32 118.3(2) . . ?
O14 N9 O13 122.9(2) . . ?
O14 N9 C34 120.1(2) . . ?
O13 N9 C34 117.0(2) . . ?
C37 N10 C36 117.6(2) . . ?
C37 N10 Co1 115.87(17) . . ?
C36 N10 Co1 124.96(17) . . ?
C41 N11 C38 111.5(2) . . ?
C41 N11 Co1 124.34(18) . . ?
C38 N11 Co1 124.12(17) . . ?
C42 N12 C43 120.5(2) . . ?
C42 N12 Co1 116.36(17) . . ?
C43 N12 Co1 118.60(16) . . ?
O17 N13 O18 125.4(3) . . ?
O17 N13 C45 116.9(3) . . ?
O18 N13 C45 117.6(3) . . ?
O20 N14 O19 123.8(2) . . ?
O20 N14 C47 118.1(2) . . ?
O19 N14 C47 118.1(2) . . ?
C37 O15 K2 142.54(16) . 3_655 ?
C42 O16 K3 154.10(17) . 4_565 ?
C42 O16 K1 108.06(16) . 1_554 ?
K3 O16 K1 89.93(7) 4_565 1_554 ?
N14 O19 K1 133.17(18) . 4_565 ?
C32 C31 C36 120.2(3) . . ?
C31 C32 C33 123.9(3) . . ?
C31 C32 N8 119.2(3) . . ?
C33 C32 N8 116.9(2) . . ?
C34 C33 C32 114.7(3) . . ?
C35 C34 C33 124.1(3) . . ?
C35 C34 N9 117.7(2) . . ?
C33 C34 N9 118.2(2) . . ?
C34 C35 C36 119.4(3) . . ?
N10 C36 C35 122.2(2) . . ?
N10 C36 C31 120.3(2) . . ?
C35 C36 C31 117.5(2) . . ?
O15 C37 N10 125.7(2) . . ?
O15 C37 C38 124.3(2) . . ?
N10 C37 C38 110.0(2) . . ?
N11 C38 C39 108.4(2) . . ?
N11 C38 C37 111.2(2) . . ?
C39 C38 C37 140.4(2) . . ?
C38 C39 C40 105.7(2) . . ?
C38 C39 C49 125.2(2) . . ?
C40 C39 C49 129.1(2) . . ?
C41 C40 C39 106.6(2) . . ?
C41 C40 C55 124.2(2) . . ?
C39 C40 C55 129.2(2) . . ?
N11 C41 C40 107.8(2) . . ?
N11 C41 C42 110.2(2) . . ?
C40 C41 C42 140.9(2) . . ?
O16 C42 N12 124.8(2) . . ?
O16 C42 C41 124.7(2) . . ?
N12 C42 C41 110.3(2) . . ?
O16 C42 K1 51.58(14) . 1_554 ?
N12 C42 K1 137.03(17) . 1_554 ?
C41 C42 K1 86.28(15) . 1_554 ?
C44 C43 C48 119.9(2) . . ?
C44 C43 N12 120.9(2) . . ?
C48 C43 N12 118.8(2) . . ?
C43 C44 C45 117.9(3) . . ?
C46 C45 C44 124.1(3) . . ?
C46 C45 N13 118.0(3) . . ?
C44 C45 N13 117.7(3) . . ?
C45 C46 C47 115.3(3) . . ?
C46 C47 C48 124.0(3) . . ?
C46 C47 N14 119.1(2) . . ?
C48 C47 N14 116.9(2) . . ?
C47 C48 C43 118.5(2) . . ?
C54 C49 C50 119.0(2) . . ?
C54 C49 C39 121.0(2) . . ?
C50 C49 C39 119.9(2) . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 K2 77.23(17) . 3_655 ?
C49 C50 K2 93.55(17) . 3_655 ?
C50 C51 C52 120.6(3) . . ?
C50 C51 K2 77.73(17) . 3_655 ?
C52 C51 K2 94.72(18) . 3_655 ?
C53 C52 C51 119.2(3) . . ?
C52 C53 C54 120.3(3) . . ?
C49 C54 C53 120.6(3) . . ?
C60 C55 C56 118.3(2) . . ?
C60 C55 C40 120.0(2) . . ?
C56 C55 C40 121.6(2) . . ?
C60 C55 K1 96.02(17) . 1_554 ?
C56 C55 K1 79.66(16) . 1_554 ?
C40 C55 K1 90.92(15) . 1_554 ?
C57 C56 C55 120.6(3) . . ?
C57 C56 K1 98.61(18) . 1_554 ?
C55 C56 K1 76.01(15) . 1_554 ?
C58 C57 C56 120.6(3) . . ?
C57 C58 C59 120.0(3) . . ?
C58 C59 C60 120.2(3) . . ?
C55 C60 C59 120.4(3) . . ?
K3 O25 K1 90.54(12) 4_566 . ?
O24 K1 O25 130.18(11) 1_556 . ?
O24 K1 O7 80.71(9) 1_556 1_556 ?
O25 K1 O7 147.40(10) . 1_556 ?
O24 K1 O16 87.18(10) 1_556 1_556 ?
O25 K1 O16 85.31(9) . 1_556 ?
O7 K1 O16 109.49(7) 1_556 1_556 ?
O24 K1 O23 77.54(10) 1_556 4_666 ?
O25 K1 O23 70.78(10) . 4_666 ?
O7 K1 O23 113.90(9) 1_556 4_666 ?
O16 K1 O23 130.46(9) 1_556 4_666 ?
O24 K1 O22A 61.18(13) 1_556 4_666 ?
O25 K1 O22A 69.21(14) . 4_666 ?
O7 K1 O22A 138.27(13) 1_556 4_666 ?
O16 K1 O22A 86.32(14) 1_556 4_666 ?
O23 K1 O22A 45.03(14) 4_666 4_666 ?
O24 K1 O19 69.78(10) 1_556 4_666 ?
O25 K1 O19 114.29(9) . 4_666 ?
O7 K1 O19 61.60(6) 1_556 4_666 ?
O16 K1 O19 156.04(7) 1_556 4_666 ?
O23 K1 O19 52.31(8) 4_666 4_666 ?
O22A K1 O19 88.10(13) 4_666 4_666 ?
O24 K1 C55 131.87(9) 1_556 1_556 ?
O25 K1 C55 89.51(9) . 1_556 ?
O7 K1 C55 70.98(7) 1_556 1_556 ?
O16 K1 C55 67.77(6) 1_556 1_556 ?
O23 K1 C55 149.57(9) 4_666 1_556 ?
O22A K1 C55 148.00(13) 4_666 1_556 ?
O19 K1 C55 123.14(7) 4_666 1_556 ?
O24 K1 C56 140.44(9) 1_556 1_556 ?
O25 K1 C56 89.04(9) . 1_556 ?
O7 K1 C56 62.37(7) 1_556 1_556 ?
O16 K1 C56 91.97(7) 1_556 1_556 ?
O23 K1 C56 128.81(9) 4_666 1_556 ?
O22A K1 C56 158.26(13) 4_666 1_556 ?
O19 K1 C56 101.55(7) 4_666 1_556 ?
C55 K1 C56 24.33(7) 1_556 1_556 ?
O24 K1 C42 81.48(9) 1_556 1_556 ?
O25 K1 C42 103.95(9) . 1_556 ?
O7 K1 C42 89.24(7) 1_556 1_556 ?
O16 K1 C42 20.36(6) 1_556 1_556 ?
O23 K1 C42 145.30(9) 4_666 1_556 ?
O22A K1 C42 100.47(14) 4_666 1_556 ?
O19 K1 C42 141.30(7) 4_666 1_556 ?
C55 K1 C42 60.61(7) 1_556 1_556 ?
C56 K1 C42 84.22(7) 1_556 1_556 ?
O24 K1 K3 111.07(9) 1_556 4_566 ?
O25 K1 K3 43.16(8) . 4_566 ?
O7 K1 K3 145.21(6) 1_556 4_566 ?
O16 K1 K3 42.34(4) 1_556 4_566 ?
O23 K1 K3 100.74(7) 4_666 4_566 ?
O22A K1 K3 70.48(12) 4_666 4_566 ?
O19 K1 K3 152.87(6) 4_666 4_566 ?
C55 K1 K3 77.64(6) 1_556 4_566 ?
C56 K1 K3 93.83(6) 1_556 4_566 ?
C42 K1 K3 61.88(5) 1_556 4_566 ?
O15 K2 O5 131.59(6) 3_655 . ?
O15 K2 O1 73.85(6) 3_655 3_655 ?
O5 K2 O1 71.19(6) . 3_655 ?
O15 K2 O9 72.60(6) 3_655 1_455 ?
O5 K2 O9 109.18(6) . 1_455 ?
O1 K2 O9 132.30(6) 3_655 1_455 ?
O15 K2 C51 91.40(7) 3_655 3_655 ?
O5 K2 C51 128.53(7) . 3_655 ?
O1 K2 C51 103.47(7) 3_655 3_655 ?
O9 K2 C51 110.22(7) 1_455 3_655 ?
O15 K2 O10 96.31(6) 3_655 1_455 ?
O5 K2 O10 116.19(7) . 1_455 ?
O1 K2 O10 170.09(6) 3_655 1_455 ?
O9 K2 O10 40.54(6) 1_455 1_455 ?
C51 K2 O10 77.42(7) 3_655 1_455 ?
O15 K2 C50 67.80(6) 3_655 3_655 ?
O5 K2 C50 141.46(7) . 3_655 ?
O1 K2 C50 88.43(7) 3_655 3_655 ?
O9 K2 C50 108.69(7) 1_455 3_655 ?
C51 K2 C50 25.05(7) 3_655 3_655 ?
O10 K2 C50 88.79(7) 1_455 3_655 ?
O22B K3 O6 142.99(14) 1_655 . ?
O22B K3 O16 73.90(14) 1_655 4_666 ?
O6 K3 O16 142.69(7) . 4_666 ?
O22B K3 C62B 33.1(2) 1_655 1_655 ?
O6 K3 C62B 110.26(19) . 1_655 ?
O16 K3 C62B 105.4(2) 4_666 1_655 ?
O22B K3 O25 91.5(2) 1_655 4_665 ?
O6 K3 O25 82.48(9) . 4_665 ?
O16 K3 O25 93.81(9) 4_666 4_665 ?
C62B K3 O25 79.3(3) 1_655 4_665 ?
O22B K3 C29 94.3(2) 1_655 . ?
O6 K3 C29 94.14(8) . . ?
O16 K3 C29 85.72(8) 4_666 . ?
C62B K3 C29 106.8(2) 1_655 . ?
O25 K3 C29 173.80(11) 4_665 . ?
O22B K3 C30 113.7(2) 1_655 . ?
O6 K3 C30 69.00(7) . . ?
O16 K3 C30 106.11(8) 4_666 . ?
C62B K3 C30 113.9(3) 1_655 . ?
O25 K3 C30 151.15(9) 4_665 . ?
C29 K3 C30 25.16(8) . . ?
O22B K3 K1 76.0(2) 1_655 4_665 ?
O6 K3 K1 121.02(6) . 4_665 ?
O16 K3 K1 47.73(5) 4_666 4_665 ?
C62B K3 K1 89.7(2) 1_655 4_665 ?
O25 K3 K1 46.30(8) 4_665 4_665 ?
C29 K3 K1 133.43(7) . 4_665 ?
C30 K3 K1 150.40(7) . 4_665 ?
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 N4 1.819(2) . ?
Co1 N11 1.826(2) . ?
Co1 N3 1.994(2) . ?
Co1 N12 2.007(2) . ?
Co1 N10 2.012(2) . ?
Co1 N5 2.019(2) . ?
N1 O2 1.224(3) . ?
N1 O1 1.230(3) . ?
N1 C2 1.480(3) . ?
N2 O4 1.226(3) . ?
N2 O3 1.228(3) . ?
N2 C4 1.474(3) . ?
N3 C7 1.356(3) . ?
N3 C6 1.405(3) . ?
N4 C8 1.342(3) . ?
N4 C11 1.343(3) . ?
N5 C12 1.365(3) . ?
N5 C13 1.407(3) . ?
N6 O8 1.227(3) . ?
N6 O7 1.234(3) . ?
N6 C15 1.461(3) . ?
N7 O9 1.216(3) . ?
N7 O10 1.224(3) . ?
N7 C17 1.486(4) . ?
O1 K2 2.926(2) 3_655 ?
O5 C7 1.260(3) . ?
O5 K2 2.624(2) . ?
O6 C12 1.251(3) . ?
O6 K3 2.578(2) . ?
O7 K1 2.822(2) 1_554 ?
O9 K2 3.018(2) 1_655 ?
O10 K2 3.176(3) 1_655 ?
C1 C2 1.381(3) . ?
C1 C6 1.409(4) . ?
C2 C3 1.376(4) . ?
C3 C4 1.369(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.391(4) . ?
C7 C8 1.472(4) . ?
C8 C9 1.421(4) . ?
C9 C10 1.429(4) . ?
C9 C19 1.467(4) . ?
C10 C11 1.412(4) . ?
C10 C25 1.480(3) . ?
C11 C12 1.464(4) . ?
C13 C18 1.389(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.366(4) . ?
C17 C18 1.387(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.403(4) . ?
C20 C21 1.371(4) . ?
C21 C22 1.413(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.389(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.401(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.373(5) . ?
C28 C29 1.392(5) . ?
C29 C30 1.372(4) . ?
C29 K3 3.100(4) . ?
C30 K3 3.186(3) . ?
N8 O11 1.202(3) . ?
N8 O12 1.234(3) . ?
N8 C32 1.472(4) . ?
N9 O14 1.228(3) . ?
N9 O13 1.237(3) . ?
N9 C34 1.459(4) . ?
N10 C37 1.391(3) . ?
N10 C36 1.396(3) . ?
N11 C41 1.331(3) . ?
N11 C38 1.340(3) . ?
N12 C42 1.356(3) . ?
N12 C43 1.394(3) . ?
N13 O17 1.212(4) . ?
N13 O18 1.217(4) . ?
N13 C45 1.468(4) . ?
N14 O20 1.225(3) . ?
N14 O19 1.232(3) . ?
N14 C47 1.476(4) . ?
O15 C37 1.229(3) . ?
O15 K2 2.5737(19) 3_655 ?
O16 C42 1.260(3) . ?
O16 K3 2.582(2) 4_565 ?
O16 K1 2.837(2) 1_554 ?
O19 K1 2.978(2) 4_565 ?
C31 C32 1.359(4) . ?
C31 C36 1.409(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.375(4) . ?
C35 C36 1.404(4) . ?
C37 C38 1.476(4) . ?
C38 C39 1.413(3) . ?
C39 C40 1.423(4) . ?
C39 C49 1.486(4) . ?
C40 C41 1.416(4) . ?
C40 C55 1.483(4) . ?
C41 C42 1.461(4) . ?
C42 K1 3.443(3) 1_554 ?
C43 C44 1.389(4) . ?
C43 C48 1.394(4) . ?
C44 C45 1.406(4) . ?
C45 C46 1.374(4) . ?
C46 C47 1.377(4) . ?
C47 C48 1.388(4) . ?
C49 C54 1.383(4) . ?
C49 C50 1.392(4) . ?
C50 C51 1.376(4) . ?
C50 K2 3.176(3) 3_655 ?
C51 C52 1.396(4) . ?
C51 K2 3.170(3) 3_655 ?
C52 C53 1.377(4) . ?
C53 C54 1.390(4) . ?
C55 C60 1.393(4) . ?
C55 C56 1.402(4) . ?
C55 K1 3.302(3) 1_554 ?
C56 C57 1.384(4) . ?
C56 K1 3.348(3) 1_554 ?
C57 C58 1.374(5) . ?
C58 C59 1.376(5) . ?
C59 C60 1.401(4) . ?
C61 O21 1.436(5) . ?
C62A O22A 1.386(6) . ?
O22B C62B 1.448(6) . ?
C63 O23 1.378(5) . ?
O24 K1 2.652(4) 1_554 ?
O25 K3 2.622(4) 4_566 ?
O25 K1 2.772(4) . ?
K1 O24 2.652(4) 1_556 ?
K1 O7 2.822(2) 1_556 ?
K1 O16 2.837(2) 1_556 ?
K1 O23 2.949(4) 4_666 ?
K1 O22A 2.960(5) 4_666 ?
K1 O19 2.978(2) 4_666 ?
K1 C55 3.302(3) 1_556 ?
K1 C56 3.348(3) 1_556 ?
K1 C42 3.443(3) 1_556 ?
K1 K3 3.8338(15) 4_566 ?
K2 O15 2.5737(19) 3_655 ?
K2 O1 2.926(2) 3_655 ?
K2 O9 3.018(2) 1_455 ?
K2 C51 3.170(3) 3_655 ?
K2 O10 3.176(3) 1_455 ?
K2 C50 3.176(3) 3_655 ?
K3 O22B 1.920(6) 1_655 ?
K3 O16 2.582(2) 4_666 ?
K3 C62B 2.605(7) 1_655 ?
K3 O25 2.622(4) 4_665 ?
K3 K1 3.8338(16) 4_665 ?
