#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301903.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_4301903
loop_
_publ_author_name
'Louise N. Dawe'
'Konstantin V. Shuvaev'
'Laurence K. Thompson'
_publ_section_title
;
Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3323
_journal_page_last               3341
_journal_paper_doi               10.1021/ic801078h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C106 H106 Co9 N74 O41'
_chemical_formula_weight         3602.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   39.369(3)
_cell_length_b                   39.416(3)
_cell_length_c                   39.411(3)
_cell_measurement_reflns_used    56220
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.9626
_cell_measurement_theta_min      2.2524
_cell_volume                     61157(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            133536
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             29296
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.53
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         15853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1532P)²+480.5058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2797
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                14299
_reflns_number_total             15853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801078h_si_001_3.cif
_cod_data_source_block           shelxl_(8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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      'F d d d'
_cod_database_code               4301903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/4, -y+3/4, z+1/2'
'x, y+1/2, z+1/2'
'-x, y+3/4, z+3/4'
'x+1/4, -y+1/2, z+3/4'
'-x+1/4, -y+5/4, z+1'
'x+1/2, y, z+1/2'
'-x+1/2, y+1/4, z+3/4'
'x+3/4, -y, z+3/4'
'-x+3/4, -y+3/4, z+1'
'x+1/2, y+1/2, z'
'-x+1/2, y+3/4, z+1/4'
'x+3/4, -y+1/2, z+1/4'
'-x+3/4, -y+5/4, z+1/2'
'-x, -y, -z'
'x, -y-1/4, -z-1/4'
'-x-1/4, y, -z-1/4'
'x-1/4, y-3/4, -z-1/2'
'-x, -y+1/2, -z+1/2'
'x, -y+1/4, -z+1/4'
'-x-1/4, y+1/2, -z+1/4'
'x-1/4, y-1/4, -z'
'-x+1/2, -y, -z+1/2'
'x+1/2, -y-1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x+1/4, y-3/4, -z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/4, -z-1/4'
'-x+1/4, y+1/2, -z-1/4'
'x+1/4, y-1/4, -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 0.85102(2) 0.13452(2) 0.48738(2) 0.0504(2) Uani 1 1 d . . .
Co2 Co 0.861420(19) 0.20306(2) 0.562802(19) 0.0472(2) Uani 1 1 d . . .
Co3 Co 0.89898(2) 0.26262(2) 0.63450(2) 0.0503(2) Uani 1 1 d . . .
Co4 Co 0.888554(19) 0.062808(19) 0.54694(2) 0.0472(2) Uani 1 1 d . . .
Co5 Co 0.87500(3) 0.1250 0.6250 0.0418(2) Uani 1 2 d S . .
O1 O 0.83591(10) 0.16620(10) 0.53005(10) 0.0521(9) Uani 1 1 d . . .
O2 O 0.86134(10) 0.23674(10) 0.60609(10) 0.0496(9) Uani 1 1 d . . .
O3 O 0.86197(10) 0.08989(10) 0.58531(9) 0.0498(9) Uani 1 1 d . . .
O4 O 0.88872(10) 0.10607(10) 0.51317(10) 0.0500(9) Uani 1 1 d . . .
O5 O 0.91421(10) 0.02999(10) 0.58376(10) 0.0517(9) Uani 1 1 d . . .
O6 O 0.88804(10) 0.16485(10) 0.58993(10) 0.0496(9) Uani 1 1 d . . .
O7 O 0.51970(17) 0.0198(3) 0.70493(18) 0.139(4) Uani 1 1 d . . .
O8 O 0.5455(2) 0.06029(19) 0.6820(3) 0.167(5) Uani 1 1 d . . .
O9 O 0.5494(2) 0.0113(2) 0.66178(17) 0.124(3) Uani 1 1 d . . .
O10 O 0.5181(4) 0.0641(5) 0.4810(5) 0.139(6) Uani 0.50 1 d P . .
O11 O 0.5609(3) 0.0885(3) 0.4648(4) 0.094(3) Uani 0.50 1 d P . .
O12 O 0.5411(6) 0.0477(4) 0.4373(4) 0.153(8) Uani 0.50 1 d P . .
O13 O 0.8112(3) 0.0351(4) 0.3388(3) 0.092(3) Uani 0.50 1 d P . .
O14 O 0.7674(4) 0.0183(4) 0.3141(5) 0.138(6) Uani 0.50 1 d P . .
O15 O 0.7913(6) 0.0627(4) 0.2980(4) 0.146(7) Uani 0.50 1 d P . .
O16 O 0.5493(2) 0.08813(17) 0.2390(2) 0.123(3) Uani 1 1 d . . .
O17 O 0.51955(17) 0.04502(18) 0.2302(3) 0.141(4) Uani 1 1 d . . .
O18 O 0.5458(2) 0.0679(3) 0.18980(19) 0.168(5) Uani 1 1 d . . .
O19 O 0.74990(18) 0.0530(2) 0.9470(2) 0.082(2) Uani 0.75 1 d P . .
O20 O 0.6250 0.1250 0.7255(5) 0.154(11) Uani 0.50 2 d SP . .
O21 O 0.6711(5) 0.1125(6) 0.6759(4) 0.152(7) Uani 0.50 1 d P . .
O22 O 0.6588(2) 0.0644(3) 0.6294(3) 0.186(5) Uani 1 1 d . . .
O23 O 0.5368(3) 0.1228(4) 0.5264(3) 0.155(5) Uani 0.75 1 d P . .
O24 O 0.6590(2) 0.1203(4) 0.1855(3) 0.146(5) Uani 0.75 1 d P . .
O25 O 0.6709(4) 0.0739(4) 0.1380(6) 0.154(8) Uani 0.50 1 d P . .
O26 O 0.6250 0.0232(5) 0.1250 0.161(12) Uani 0.50 2 d SP . .
O27 O 0.5364(3) 0.0264(3) 0.1226(3) 0.150(5) Uani 0.75 1 d P . .
N1 N 0.84289(14) 0.09071(14) 0.45694(13) 0.0564(12) Uani 1 1 d . . .
N2 N 0.80053(16) 0.04941(17) 0.44565(17) 0.0790(18) Uani 1 1 d . . .
N3 N 0.75784(16) 0.0833(2) 0.4911(2) 0.097(3) Uani 1 1 d . . .
H4 H 0.7450 0.0932 0.5065 0.117 Uiso 1 1 calc R . .
H5 H 0.7502 0.0655 0.4800 0.117 Uiso 1 1 calc R . .
N4 N 0.80321(13) 0.12081(13) 0.49891(12) 0.0543(11) Uani 1 1 d . . .
N5 N 0.78445(13) 0.13971(13) 0.52167(12) 0.0523(11) Uani 1 1 d . . .
N6 N 0.81187(12) 0.20396(11) 0.57834(11) 0.0446(10) Uani 1 1 d . . .
N7 N 0.82480(13) 0.26370(12) 0.64343(13) 0.0528(11) Uani 1 1 d . . .
N8 N 0.85474(13) 0.27730(12) 0.65538(12) 0.0515(11) Uani 1 1 d . . .
N9 N 0.82527(17) 0.31047(16) 0.69504(16) 0.0729(16) Uani 1 1 d . . .
H9 H 0.8052 0.3026 0.6890 0.088 Uiso 1 1 calc R . .
H10 H 0.8269 0.3257 0.7113 0.088 Uiso 1 1 calc R . .
N10 N 0.88712(18) 0.33462(14) 0.71555(15) 0.0701(15) Uani 1 1 d . . .
N11 N 0.91325(15) 0.30090(13) 0.67319(14) 0.0613(13) Uani 1 1 d . . .
N12 N 0.89004(16) 0.02061(15) 0.50996(14) 0.0643(14) Uani 1 1 d . . .
N13 N 0.85140(17) -0.01861(16) 0.48403(17) 0.0723(16) Uani 1 1 d . . .
N14 N 0.79920(15) 0.01156(16) 0.51931(17) 0.0754(17) Uani 1 1 d . . .
H17 H 0.7825 0.0207 0.5311 0.090 Uiso 1 1 calc R . .
H18 H 0.7950 -0.0053 0.5053 0.090 Uiso 1 1 calc R . .
N15 N 0.83999(13) 0.04780(12) 0.54241(12) 0.0505(11) Uani 1 1 d . . .
N16 N 0.81501(13) 0.06396(12) 0.56049(13) 0.0517(11) Uani 1 1 d . . .
N17 N 0.82346(17) 0.1250 0.6250 0.0436(13) Uani 1 2 d S . .
N18 N 0.83673(15) 0.17313(14) 0.44918(13) 0.0600(13) Uani 1 1 d . . .
N19 N 0.86294(18) 0.21544(15) 0.41544(14) 0.0701(16) Uani 1 1 d . . .
N20 N 0.92467(17) 0.19495(15) 0.43942(15) 0.0714(15) Uani 1 1 d . . .
H24 H 0.9448 0.1887 0.4469 0.086 Uiso 1 1 calc R . .
H25 H 0.9230 0.2114 0.4244 0.086 Uiso 1 1 calc R . .
N21 N 0.89528(13) 0.15529(12) 0.47272(12) 0.0514(11) Uani 1 1 d . . .
N22 N 0.92541(13) 0.14353(13) 0.48629(12) 0.0511(11) Uani 1 1 d . . .
N23 N 0.93803(12) 0.07826(11) 0.54611(11) 0.0439(9) Uani 1 1 d . . .
N24 N 0.96538(12) 0.02171(12) 0.61030(12) 0.0509(11) Uani 1 1 d . . .
N25 N 0.94672(13) -0.00112(13) 0.62930(13) 0.0548(11) Uani 1 1 d . . .
N26 N 0.99237(17) -0.0090(2) 0.6665(2) 0.099(3) Uani 1 1 d . . .
H29 H 1.0052 0.0063 0.6565 0.118 Uiso 1 1 calc R . .
H30 H 1.0001 -0.0202 0.6842 0.118 Uiso 1 1 calc R . .
N27 N 0.94965(16) -0.05438(17) 0.70059(17) 0.0777(18) Uani 1 1 d . . .
N28 N 0.90716(14) -0.04314(13) 0.65919(13) 0.0558(12) Uani 1 1 d . . .
N29 N 0.85998(15) 0.24012(14) 0.52066(14) 0.0634(13) Uani 1 1 d . . .
N30 N 0.89873(17) 0.26580(16) 0.48144(16) 0.0717(16) Uani 1 1 d . . .
N31 N 0.95082(15) 0.23071(17) 0.51154(16) 0.0756(17) Uani 1 1 d . . .
H37 H 0.9674 0.2188 0.5205 0.091 Uiso 1 1 calc R . .
H38 H 0.9551 0.2448 0.4948 0.091 Uiso 1 1 calc R . .
N32 N 0.90979(12) 0.20763(12) 0.54766(12) 0.0501(11) Uani 1 1 d . . .
N33 N 0.93494(13) 0.18945(13) 0.56396(12) 0.0518(11) Uani 1 1 d . . .
N34 N 0.92632(17) 0.1250 0.6250 0.0450(14) Uani 1 2 d S . .
N35 N 0.53829(15) 0.03093(19) 0.68300(17) 0.0739(16) Uani 1 1 d . . .
N36 N 0.5402(4) 0.0684(4) 0.4594(4) 0.085(4) Uani 0.50 1 d P . .
N37 N 0.7909(4) 0.0402(4) 0.3181(4) 0.088(4) Uani 0.50 1 d P . .
N38 N 0.53819(16) 0.06663(17) 0.21913(19) 0.0749(16) Uani 1 1 d . . .
N39 N 0.8750 0.1359(4) 0.3750 0.134(5) Uiso 1 2 d S . .
N40 N 0.6250 0.1250 0.3639(4) 0.139(5) Uiso 1 2 d S . .
C1 C 0.8652(2) 0.07376(19) 0.43787(17) 0.0674(17) Uani 1 1 d . . .
H1 H 0.8877 0.0820 0.4357 0.081 Uiso 1 1 calc R . .
C2 C 0.8557(2) 0.0442(2) 0.42111(19) 0.0734(19) Uani 1 1 d . . .
H2 H 0.8714 0.0321 0.4073 0.088 Uiso 1 1 calc R . .
C3 C 0.8225(2) 0.0330(2) 0.4253(2) 0.086(2) Uani 1 1 d . . .
H3 H 0.8152 0.0133 0.4135 0.103 Uiso 1 1 calc R . .
C4 C 0.81180(17) 0.07743(17) 0.46046(17) 0.0606(15) Uani 1 1 d . . .
C5 C 0.78902(17) 0.09525(19) 0.48463(18) 0.0645(16) Uani 1 1 d . . .
C6 C 0.80397(14) 0.16273(14) 0.53599(14) 0.0478(12) Uani 1 1 d . . .
C7 C 0.78832(15) 0.18545(14) 0.56187(14) 0.0489(12) Uani 1 1 d . . .
C8 C 0.75406(15) 0.18814(17) 0.56924(17) 0.0584(15) Uani 1 1 d . . .
H6 H 0.7377 0.1753 0.5571 0.070 Uiso 1 1 calc R . .
C9 C 0.74435(16) 0.21008(17) 0.59477(19) 0.0643(16) Uani 1 1 d . . .
H7 H 0.7210 0.2122 0.6005 0.077 Uiso 1 1 calc R . .
C10 C 0.76841(16) 0.22896(16) 0.61199(16) 0.0554(14) Uani 1 1 d . . .
H8 H 0.7620 0.2441 0.6296 0.066 Uiso 1 1 calc R . .
C11 C 0.80237(14) 0.22516(14) 0.60272(14) 0.0465(11) Uani 1 1 d . . .
C12 C 0.83105(15) 0.24312(14) 0.61859(14) 0.0471(12) Uani 1 1 d . . .
C13 C 0.85292(18) 0.29945(16) 0.67966(16) 0.0584(15) Uani 1 1 d . . .
C14 C 0.88622(18) 0.31283(15) 0.69040(16) 0.0572(15) Uani 1 1 d . . .
C15 C 0.9178(2) 0.3467(2) 0.7238(2) 0.080(2) Uani 1 1 d . . .
H11 H 0.9194 0.3625 0.7420 0.096 Uiso 1 1 calc R . .
C16 C 0.9462(3) 0.3377(2) 0.7080(2) 0.091(3) Uani 1 1 d . . .
H12 H 0.9676 0.3471 0.7139 0.109 Uiso 1 1 calc R . .
C17 C 0.9432(2) 0.3132(2) 0.6817(2) 0.083(2) Uani 1 1 d . . .
H13 H 0.9629 0.3056 0.6702 0.100 Uiso 1 1 calc R . .
C18 C 0.9155(2) 0.0061(2) 0.4940(2) 0.079(2) Uani 1 1 d . . .
H14 H 0.9378 0.0147 0.4973 0.095 Uiso 1 1 calc R . .
C19 C 0.9108(2) -0.0217(2) 0.4722(2) 0.089(3) Uani 1 1 d . . .
H15 H 0.9293 -0.0322 0.4609 0.107 Uiso 1 1 calc R . .
C20 C 0.8780(2) -0.0328(2) 0.4679(2) 0.079(2) Uani 1 1 d . . .
H16 H 0.8739 -0.0513 0.4530 0.095 Uiso 1 1 calc R . .
C21 C 0.85878(18) 0.00691(16) 0.50418(17) 0.0595(15) Uani 1 1 d . . .
C22 C 0.83050(16) 0.02317(16) 0.52271(16) 0.0547(14) Uani 1 1 d . . .
C23 C 0.82977(14) 0.08473(13) 0.58132(13) 0.0445(11) Uani 1 1 d . . .
C24 C 0.80630(14) 0.10506(13) 0.60306(14) 0.0472(12) Uani 1 1 d . . .
C25 C 0.77119(15) 0.10443(15) 0.60263(16) 0.0539(13) Uani 1 1 d . . .
H19 H 0.7593 0.0902 0.5873 0.065 Uiso 1 1 calc R . .
C26 C 0.7540(2) 0.1250 0.6250 0.061(2) Uani 1 2 d S . .
H20 H 0.7299 0.1250 0.6250 0.074 Uiso 1 2 calc SR . .
C27 C 0.8068(2) 0.1816(2) 0.4368(2) 0.084(2) Uani 1 1 d . . .
H21 H 0.7870 0.1699 0.4443 0.101 Uiso 1 1 calc R . .
C28 C 0.8038(3) 0.2081(2) 0.4124(2) 0.093(3) Uani 1 1 d . . .
H22 H 0.7824 0.2144 0.4032 0.112 Uiso 1 1 calc R . .
C29 C 0.8323(2) 0.2236(2) 0.4032(2) 0.080(2) Uani 1 1 d . . .
H23 H 0.8308 0.2414 0.3871 0.096 Uiso 1 1 calc R . .
C30 C 0.86358(17) 0.19055(16) 0.43742(15) 0.0558(14) Uani 1 1 d . . .
C31 C 0.89721(17) 0.17980(17) 0.45066(16) 0.0571(14) Uani 1 1 d . . .
C32 C 0.91892(15) 0.11876(14) 0.50701(14) 0.0481(12) Uani 1 1 d . . .
C33 C 0.94774(14) 0.10277(14) 0.52480(13) 0.0468(12) Uani 1 1 d . . .
C34 C 0.98172(16) 0.11207(16) 0.52108(15) 0.0549(14) Uani 1 1 d . . .
H26 H 0.9882 0.1298 0.5061 0.066 Uiso 1 1 calc R . .
C35 C 1.00562(16) 0.09474(18) 0.53970(17) 0.0613(15) Uani 1 1 d . . .
H27 H 1.0290 0.1002 0.5373 0.074 Uiso 1 1 calc R . .
C36 C 0.99598(16) 0.06948(17) 0.56185(17) 0.0588(15) Uani 1 1 d . . .
H28 H 1.0124 0.0576 0.5749 0.071 Uiso 1 1 calc R . .
C37 C 0.96162(15) 0.06189(14) 0.56454(14) 0.0484(12) Uani 1 1 d . . .
C38 C 0.94592(15) 0.03611(14) 0.58718(14) 0.0484(12) Uani 1 1 d . . .
C39 C 0.96087(17) -0.01545(18) 0.65468(18) 0.0635(16) Uani 1 1 d . . .
C40 C 0.93833(17) -0.03958(17) 0.67249(17) 0.0613(15) Uani 1 1 d . . .
C41 C 0.9273(2) -0.0748(2) 0.7168(2) 0.085(2) Uani 1 1 d . . .
H31 H 0.9345 -0.0867 0.7364 0.102 Uiso 1 1 calc R . .
C42 C 0.8943(2) -0.0788(2) 0.7057(2) 0.0737(19) Uani 1 1 d . . .
H32 H 0.8786 -0.0925 0.7179 0.088 Uiso 1 1 calc R . .
C43 C 0.8848(2) -0.06217(18) 0.67616(19) 0.0688(17) Uani 1 1 d . . .
H33 H 0.8622 -0.0643 0.6679 0.083 Uiso 1 1 calc R . .
C44 C 0.8345(2) 0.2561(2) 0.5059(2) 0.082(2) Uani 1 1 d . . .
H34 H 0.8122 0.2526 0.5144 0.098 Uiso 1 1 calc R . .
C45 C 0.8388(2) 0.2777(2) 0.4784(2) 0.087(2) Uani 1 1 d . . .
H35 H 0.8201 0.2887 0.4678 0.105 Uiso 1 1 calc R . .
C46 C 0.8716(2) 0.2823(2) 0.4672(2) 0.079(2) Uani 1 1 d . . .
H36 H 0.8756 0.2975 0.4490 0.095 Uiso 1 1 calc R . .
C47 C 0.89111(18) 0.24575(17) 0.50688(16) 0.0592(15) Uani 1 1 d . . .
C48 C 0.91929(16) 0.22740(16) 0.52330(16) 0.0561(14) Uani 1 1 d . . .
C49 C 0.92041(14) 0.16867(14) 0.58480(13) 0.0457(11) Uani 1 1 d . . .
C50 C 0.94358(14) 0.14704(14) 0.60515(13) 0.0470(12) Uani 1 1 d . . .
C51 C 0.97878(15) 0.14750(16) 0.60443(14) 0.0538(13) Uani 1 1 d . . .
H39 H 0.9907 0.1629 0.5902 0.065 Uiso 1 1 calc R . .
C52 C 0.9960(2) 0.1250 0.6250 0.061(2) Uani 1 2 d S . .
H40 H 1.0201 0.1250 0.6250 0.073 Uiso 1 2 calc SR . .
C53 C 0.9434(6) 0.1201(7) 0.3910(7) 0.126(8) Uiso 0.50 1 d P . .
H41 H 0.9527 0.1376 0.4060 0.151 Uiso 0.50 1 calc PR . .
H42 H 0.9572 0.1185 0.3704 0.151 Uiso 0.50 1 calc PR . .
H43 H 0.9435 0.0982 0.4029 0.151 Uiso 0.50 1 calc PR . .
C54 C 0.9041(5) 0.1300(5) 0.3808(5) 0.098(6) Uiso 0.50 1 d P . .
C55 C 0.5557(7) 0.1085(7) 0.3793(7) 0.129(8) Uiso 0.50 1 d P . .
H44 H 0.5553 0.0858 0.3894 0.155 Uiso 0.50 1 calc PR . .
H45 H 0.5421 0.1086 0.3585 0.155 Uiso 0.50 1 calc PR . .
H46 H 0.5462 0.1249 0.3955 0.155 Uiso 0.50 1 calc PR . .
C56 C 0.5954(6) 0.1191(6) 0.3703(6) 0.106(6) Uiso 0.50 1 d P . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N21 Co1 N4 170.4(2) . . ?
N21 Co1 O4 75.31(17) . . ?
N4 Co1 O4 113.90(18) . . ?
N21 Co1 N1 107.4(2) . . ?
N4 Co1 N1 76.6(2) . . ?
O4 Co1 N1 86.93(18) . . ?
N21 Co1 O1 103.03(18) . . ?
N4 Co1 O1 73.96(18) . . ?
O4 Co1 O1 97.15(16) . . ?
N1 Co1 O1 149.32(19) . . ?
N21 Co1 N18 75.2(2) . . ?
N4 Co1 N18 95.8(2) . . ?
O4 Co1 N18 150.21(19) . . ?
N1 Co1 N18 97.8(2) . . ?
O1 Co1 N18 93.54(18) . . ?
N32 Co2 N6 173.85(19) . . ?
N32 Co2 O6 75.21(17) . . ?
N6 Co2 O6 109.40(16) . . ?
N32 Co2 O2 100.45(18) . . ?
N6 Co2 O2 75.61(16) . . ?
O6 Co2 O2 92.24(15) . . ?
N32 Co2 O1 108.68(18) . . ?
N6 Co2 O1 75.54(16) . . ?
O6 Co2 O1 93.01(15) . . ?
O2 Co2 O1 150.79(15) . . ?
N32 Co2 N29 75.0(2) . . ?
N6 Co2 N29 100.9(2) . . ?
O6 Co2 N29 149.18(19) . . ?
O2 Co2 N29 100.78(19) . . ?
O1 Co2 N29 89.07(19) . . ?
N25 Co3 N8 170.4(2) 22_556 . ?
N25 Co3 O2 113.75(18) 22_556 . ?
N8 Co3 O2 75.46(17) . . ?
N25 Co3 N28 76.5(2) 22_556 22_556 ?
N8 Co3 N28 107.4(2) . 22_556 ?
O2 Co3 N28 87.15(18) . 22_556 ?
N25 Co3 O5 73.97(18) 22_556 22_556 ?
N8 Co3 O5 103.02(18) . 22_556 ?
O2 Co3 O5 97.17(15) . 22_556 ?
N28 Co3 O5 149.32(19) 22_556 22_556 ?
N25 Co3 N11 95.9(2) 22_556 . ?
N8 Co3 N11 75.1(2) . . ?
O2 Co3 N11 150.23(19) . . ?
N28 Co3 N11 97.7(2) 22_556 . ?
O5 Co3 N11 93.45(18) 22_556 . ?
N15 Co4 N23 173.97(18) . . ?
N15 Co4 O3 75.09(17) . . ?
N23 Co4 O3 109.34(16) . . ?
N15 Co4 O4 100.39(18) . . ?
N23 Co4 O4 75.64(16) . . ?
O3 Co4 O4 92.48(15) . . ?
N15 Co4 O5 108.90(17) . . ?
N23 Co4 O5 75.33(16) . . ?
O3 Co4 O5 93.01(15) . . ?
O4 Co4 O5 150.64(15) . . ?
N15 Co4 N12 75.2(2) . . ?
N23 Co4 N12 100.9(2) . . ?
O3 Co4 N12 149.20(19) . . ?
O4 Co4 N12 100.78(19) . . ?
O5 Co4 N12 88.87(19) . . ?
N34 Co5 N17 180.000(1) . . ?
N34 Co5 O3 103.80(11) . 22_556 ?
N17 Co5 O3 76.20(11) . 22_556 ?
N34 Co5 O3 103.80(11) . . ?
N17 Co5 O3 76.20(11) . . ?
O3 Co5 O3 152.4(2) 22_556 . ?
N34 Co5 O6 76.22(11) . . ?
N17 Co5 O6 103.78(11) . . ?
O3 Co5 O6 93.12(15) 22_556 . ?
O3 Co5 O6 93.40(15) . . ?
N34 Co5 O6 76.22(11) . 22_556 ?
N17 Co5 O6 103.78(11) . 22_556 ?
O3 Co5 O6 93.40(15) 22_556 22_556 ?
O3 Co5 O6 93.12(15) . 22_556 ?
O6 Co5 O6 152.4(2) . 22_556 ?
C6 O1 Co1 110.3(3) . . ?
C6 O1 Co2 114.3(3) . . ?
Co1 O1 Co2 135.3(2) . . ?
C12 O2 Co3 110.1(3) . . ?
C12 O2 Co2 114.5(3) . . ?
Co3 O2 Co2 135.36(19) . . ?
C23 O3 Co4 108.5(3) . . ?
C23 O3 Co5 115.0(3) . . ?
Co4 O3 Co5 136.3(2) . . ?
C32 O4 Co1 110.1(3) . . ?
C32 O4 Co4 114.6(4) . . ?
Co1 O4 Co4 135.22(19) . . ?
C38 O5 Co3 110.7(3) . 22_556 ?
C38 O5 Co4 114.1(3) . . ?
Co3 O5 Co4 135.13(19) 22_556 . ?
C49 O6 Co2 108.9(3) . . ?
C49 O6 Co5 114.7(3) . . ?
Co2 O6 Co5 136.3(2) . . ?
C1 N1 C4 117.6(6) . . ?
C1 N1 Co1 128.7(5) . . ?
C4 N1 Co1 113.4(4) . . ?
C4 N2 C3 116.5(7) . . ?
C5 N4 N5 118.5(5) . . ?
C5 N4 Co1 121.3(4) . . ?
N5 N4 Co1 120.2(4) . . ?
C6 N5 N4 109.8(5) . . ?
C11 N6 C7 119.7(5) . . ?
C11 N6 Co2 119.8(4) . . ?
C7 N6 Co2 120.2(4) . . ?
C12 N7 N8 109.8(5) . . ?
C13 N8 N7 117.8(5) . . ?
C13 N8 Co3 122.9(5) . . ?
N7 N8 Co3 119.3(4) . . ?
C14 N10 C15 116.1(7) . . ?
C17 N11 C14 116.7(6) . . ?
C17 N11 Co3 130.7(6) . . ?
C14 N11 Co3 112.6(4) . . ?
C18 N12 C21 115.9(6) . . ?
C18 N12 Co4 131.5(5) . . ?
C21 N12 Co4 112.6(4) . . ?
C21 N13 C20 115.5(7) . . ?
C22 N15 N16 116.8(5) . . ?
C22 N15 Co4 123.2(4) . . ?
N16 N15 Co4 120.0(4) . . ?
C23 N16 N15 107.5(5) . . ?
C24 N17 C24 119.9(7) . 22_556 ?
C24 N17 Co5 120.0(3) . . ?
C24 N17 Co5 120.0(3) 22_556 . ?
C27 N18 C30 116.5(6) . . ?
C27 N18 Co1 130.8(6) . . ?
C30 N18 Co1 112.7(4) . . ?
C30 N19 C29 115.8(7) . . ?
C31 N21 N22 117.2(5) . . ?
C31 N21 Co1 123.0(4) . . ?
N22 N21 Co1 119.8(3) . . ?
C32 N22 N21 109.1(5) . . ?
C33 N23 C37 119.3(5) . . ?
C33 N23 Co4 119.9(4) . . ?
C37 N23 Co4 120.5(4) . . ?
C38 N24 N25 110.2(5) . . ?
C39 N25 N24 118.7(5) . . ?
C39 N25 Co3 121.4(5) . 22_556 ?
N24 N25 Co3 119.8(4) . 22_556 ?
C40 N27 C41 115.8(7) . . ?
C43 N28 C40 117.8(6) . . ?
C43 N28 Co3 128.6(5) . 22_556 ?
C40 N28 Co3 113.3(4) . 22_556 ?
C44 N29 C47 115.7(6) . . ?
C44 N29 Co2 131.6(5) . . ?
C47 N29 Co2 112.6(4) . . ?
C47 N30 C46 114.9(7) . . ?
C48 N32 N33 116.8(5) . . ?
C48 N32 Co2 123.4(4) . . ?
N33 N32 Co2 119.8(4) . . ?
C49 N33 N32 107.9(5) . . ?
C50 N34 C50 119.7(7) 22_556 . ?
C50 N34 Co5 120.2(3) 22_556 . ?
C50 N34 Co5 120.2(3) . . ?
O8 N35 O7 121.0(10) . . ?
O8 N35 O9 120.7(10) . . ?
O7 N35 O9 118.3(9) . . ?
O11 N36 O12 125(2) . . ?
O11 N36 O10 118(2) . . ?
O12 N36 O10 116(2) . . ?
O13 N37 O15 126(2) . . ?
O13 N37 O14 118.2(19) . . ?
O15 N37 O14 115(2) . . ?
O18 N38 O17 122.0(11) . . ?
O18 N38 O16 119.7(10) . . ?
O17 N38 O16 118.3(9) . . ?
C54 N39 C54 158(3) . 19_756 ?
C56 N40 C56 156(3) 8_644 . ?
N1 C1 C2 120.8(7) . . ?
C3 C2 C1 117.4(7) . . ?
N2 C3 C2 121.7(7) . . ?
N2 C4 N1 125.9(6) . . ?
N2 C4 C5 118.3(6) . . ?
N1 C4 C5 115.7(6) . . ?
N4 C5 N3 126.3(7) . . ?
N4 C5 C4 113.0(6) . . ?
N3 C5 C4 120.6(6) . . ?
O1 C6 N5 124.5(5) . . ?
O1 C6 C7 117.7(5) . . ?
N5 C6 C7 117.8(5) . . ?
N6 C7 C8 121.9(5) . . ?
N6 C7 C6 111.8(5) . . ?
C8 C7 C6 126.3(5) . . ?
C9 C8 C7 118.1(6) . . ?
C8 C9 C10 120.3(6) . . ?
C9 C10 C11 118.1(6) . . ?
N6 C11 C10 121.8(5) . . ?
N6 C11 C12 113.2(5) . . ?
C10 C11 C12 124.9(5) . . ?
N7 C12 O2 125.1(5) . . ?
N7 C12 C11 118.5(5) . . ?
O2 C12 C11 116.4(5) . . ?
N8 C13 N9 127.3(7) . . ?
N8 C13 C14 113.8(6) . . ?
N9 C13 C14 118.9(6) . . ?
N10 C14 N11 126.0(7) . . ?
N10 C14 C13 118.3(6) . . ?
N11 C14 C13 115.6(6) . . ?
C16 C15 N10 123.4(8) . . ?
C15 C16 C17 116.9(8) . . ?
N11 C17 C16 120.9(9) . . ?
N12 C18 C19 122.0(7) . . ?
C20 C19 C18 116.6(8) . . ?
N13 C20 C19 122.7(8) . . ?
N13 C21 N12 127.2(7) . . ?
N13 C21 C22 117.6(6) . . ?
N12 C21 C22 115.2(6) . . ?
N15 C22 N14 126.0(6) . . ?
N15 C22 C21 113.8(5) . . ?
N14 C22 C21 120.2(6) . . ?
O3 C23 N16 128.0(5) . . ?
O3 C23 C24 116.9(5) . . ?
N16 C23 C24 115.1(5) . . ?
N17 C24 C25 121.2(6) . . ?
N17 C24 C23 111.7(5) . . ?
C25 C24 C23 127.0(5) . . ?
C26 C25 C24 118.3(6) . . ?
C25 C26 C25 121.1(8) . 22_556 ?
N18 C27 C28 120.6(9) . . ?
C29 C28 C27 116.8(8) . . ?
C28 C29 N19 123.6(8) . . ?
N19 C30 N18 126.6(6) . . ?
N19 C30 C31 117.6(6) . . ?
N18 C30 C31 115.8(6) . . ?
N21 C31 N20 127.7(6) . . ?
N21 C31 C30 113.2(6) . . ?
N20 C31 C30 119.1(6) . . ?
N22 C32 O4 125.5(5) . . ?
N22 C32 C33 118.0(5) . . ?
O4 C32 C33 116.5(5) . . ?
N23 C33 C34 122.0(5) . . ?
N23 C33 C32 112.8(5) . . ?
C34 C33 C32 125.1(5) . . ?
C35 C34 C33 118.0(6) . . ?
C34 C35 C36 120.6(6) . . ?
C35 C36 C37 118.2(6) . . ?
N23 C37 C36 121.9(5) . . ?
N23 C37 C38 111.4(5) . . ?
C36 C37 C38 126.7(5) . . ?
O5 C38 N24 124.0(5) . . ?
O5 C38 C37 118.1(5) . . ?
N24 C38 C37 117.9(5) . . ?
N25 C39 N26 126.1(6) . . ?
N25 C39 C40 113.3(6) . . ?
N26 C39 C40 120.6(6) . . ?
N27 C40 N28 125.9(6) . . ?
N27 C40 C39 118.5(6) . . ?
N28 C40 C39 115.5(6) . . ?
N27 C41 C42 122.2(7) . . ?
C41 C42 C43 117.7(7) . . ?
N28 C43 C42 120.5(7) . . ?
N29 C44 C45 122.8(7) . . ?
C46 C45 C44 116.4(7) . . ?
N30 C46 C45 122.6(7) . . ?
N30 C47 N29 127.6(6) . . ?
N30 C47 C48 117.3(6) . . ?
N29 C47 C48 115.1(5) . . ?
N32 C48 N31 126.0(6) . . ?
N32 C48 C47 113.8(5) . . ?
N31 C48 C47 120.1(6) . . ?
N33 C49 O6 127.3(5) . . ?
N33 C49 C50 115.8(5) . . ?
O6 C49 C50 116.9(5) . . ?
N34 C50 C51 121.5(5) . . ?
N34 C50 C49 111.9(5) . . ?
C51 C50 C49 126.6(5) . . ?
C52 C51 C50 118.1(6) . . ?
C51 C52 C51 121.1(8) . 22_556 ?
N39 C54 C53 176(2) . . ?
N40 C56 C55 176(2) . . ?
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 N21 2.010(5) . ?
Co1 N4 2.011(5) . ?
Co1 O4 2.120(4) . ?
Co1 N1 2.127(5) . ?
Co1 O1 2.177(4) . ?
Co1 N18 2.213(5) . ?
Co2 N32 2.004(5) . ?
Co2 N6 2.045(5) . ?
Co2 O6 2.123(4) . ?
Co2 O2 2.162(4) . ?
Co2 O1 2.188(4) . ?
Co2 N29 2.213(6) . ?
Co3 N25 2.009(5) 22_556 ?
Co3 N8 2.011(5) . ?
Co3 O2 2.119(4) . ?
Co3 N28 2.125(5) 22_556 ?
Co3 O5 2.178(4) 22_556 ?
Co3 N11 2.217(5) . ?
Co4 N15 2.009(5) . ?
Co4 N23 2.041(5) . ?
Co4 O3 2.126(4) . ?
Co4 O4 2.163(4) . ?
Co4 O5 2.190(4) . ?
Co4 N12 2.212(6) . ?
Co5 N34 2.020(7) . ?
Co5 N17 2.029(7) . ?
Co5 O3 2.150(4) 22_556 ?
Co5 O3 2.151(4) . ?
Co5 O6 2.154(4) . ?
Co5 O6 2.155(4) 22_556 ?
O1 C6 1.286(7) . ?
O2 C12 1.314(7) . ?
O3 C23 1.294(7) . ?
O4 C32 1.312(7) . ?
O5 C38 1.279(7) . ?
O5 Co3 2.179(4) 22_556 ?
O6 C49 1.299(7) . ?
O7 N35 1.214(9) . ?
O8 N35 1.192(10) . ?
O9 N35 1.221(9) . ?
O10 N36 1.23(2) . ?
O11 N36 1.156(18) . ?
O12 N36 1.20(2) . ?
O13 N37 1.158(19) . ?
O14 N37 1.28(2) . ?
O15 N37 1.19(2) . ?
O16 N38 1.233(9) . ?
O17 N38 1.206(9) . ?
O18 N38 1.195(10) . ?
N1 C1 1.334(9) . ?
N1 C4 1.339(9) . ?
N2 C4 1.325(9) . ?
N2 C3 1.345(10) . ?
N3 C5 1.340(9) . ?
N4 C5 1.282(8) . ?
N4 N5 1.380(7) . ?
N5 C6 1.316(8) . ?
N6 C11 1.327(7) . ?
N6 C7 1.347(7) . ?
N7 C12 1.295(7) . ?
N7 N8 1.378(7) . ?
N8 C13 1.297(8) . ?
N9 C13 1.319(9) . ?
N10 C14 1.312(8) . ?
N10 C15 1.339(11) . ?
N11 C17 1.317(10) . ?
N11 C14 1.347(9) . ?
N12 C18 1.316(9) . ?
N12 C21 1.363(9) . ?
N13 C21 1.314(9) . ?
N13 C20 1.345(10) . ?
N14 C22 1.321(8) . ?
N15 C22 1.298(8) . ?
N15 N16 1.371(7) . ?
N16 C23 1.297(7) . ?
N17 C24 1.350(6) . ?
N17 C24 1.350(6) 22_556 ?
N18 C27 1.319(10) . ?
N18 C30 1.343(9) . ?
N19 C30 1.309(8) . ?
N19 C29 1.339(11) . ?
N20 C31 1.312(9) . ?
N21 C31 1.302(8) . ?
N21 N22 1.381(7) . ?
N22 C32 1.298(7) . ?
N23 C33 1.336(7) . ?
N23 C37 1.344(7) . ?
N24 C38 1.319(7) . ?
N24 N25 1.382(7) . ?
N25 C39 1.277(8) . ?
N25 Co3 2.009(5) 22_556 ?
N26 C39 1.348(9) . ?
N27 C40 1.328(9) . ?
N27 C41 1.352(10) . ?
N28 C43 1.337(9) . ?
N28 C40 1.342(9) . ?
N28 Co3 2.125(5) 22_556 ?
N29 C44 1.320(9) . ?
N29 C47 1.359(9) . ?
N30 C47 1.311(9) . ?
N30 C46 1.368(10) . ?
N31 C48 1.331(8) . ?
N32 C48 1.292(8) . ?
N32 N33 1.381(7) . ?
N33 C49 1.293(7) . ?
N34 C50 1.352(6) 22_556 ?
N34 C50 1.352(6) . ?
N39 C54 1.19(2) . ?
N39 C54 1.19(2) 19_756 ?
N40 C56 1.22(2) 8_644 ?
N40 C56 1.22(2) . ?
C1 C2 1.390(11) . ?
C2 C3 1.388(12) . ?
C4 C5 1.485(9) . ?
C6 C7 1.491(8) . ?
C7 C8 1.384(8) . ?
C8 C9 1.381(9) . ?
C9 C10 1.383(9) . ?
C10 C11 1.394(8) . ?
C11 C12 1.472(8) . ?
C13 C14 1.475(9) . ?
C15 C16 1.330(13) . ?
C16 C17 1.419(11) . ?
C18 C19 1.404(12) . ?
C19 C20 1.375(13) . ?
C21 C22 1.478(9) . ?
C23 C24 1.493(8) . ?
C24 C25 1.383(8) . ?
C25 C26 1.376(7) . ?
C26 C25 1.376(7) 22_556 ?
C27 C28 1.423(12) . ?
C28 C29 1.328(13) . ?
C30 C31 1.485(9) . ?
C32 C33 1.475(8) . ?
C33 C34 1.395(8) . ?
C34 C35 1.375(9) . ?
C35 C36 1.377(9) . ?
C36 C37 1.390(8) . ?
C37 C38 1.487(8) . ?
C39 C40 1.478(9) . ?
C41 C42 1.380(12) . ?
C42 C43 1.388(11) . ?
C44 C45 1.390(11) . ?
C45 C46 1.377(12) . ?
C47 C48 1.474(9) . ?
C49 C50 1.484(8) . ?
C50 C51 1.386(8) . ?
C51 C52 1.379(7) . ?
C52 C51 1.380(7) 22_556 ?
C53 C54 1.65(3) . ?
C55 C56 1.66(3) . ?
