#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:50:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105386.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_7105386
loop_
_publ_author_name
'Miras, Haralampos N.'
'Chakraborty, Indranil'
'Raptis, Raphael G.'
_publ_section_title
;
 Tri-, deca- and dodecanuclear Co(iii)--pyrazolate metallacycles
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              2569
_journal_paper_doi               10.1039/b920486e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C112 H172 Co10 N53 O32'
_chemical_formula_weight         3362.33
_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                 109.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.606(5)
_cell_length_b                   29.622(6)
_cell_length_c                   34.452(7)
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.7040
_cell_measurement_theta_min      3.2434
_cell_volume                     22696(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Oxford Gemini Kappa CCD'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.2396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31197
_diffrn_reflns_theta_full        23.76
_diffrn_reflns_theta_max         23.76
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.7883
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             6964
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.449
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         14584
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1942P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.3174
_reflns_number_gt                5626
_reflns_number_total             14584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920486e.txt
_cod_data_source_block           co10
_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_cell_volume        22698(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105386
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 0.90280(8) 0.13060(5) 0.03846(5) 0.0427(5) Uani 1 1 d . . .
Co2 Co 0.87754(8) 0.16414(5) 0.11682(5) 0.0435(5) Uani 1 1 d . . .
Co3 Co 0.80821(8) 0.23092(5) 0.15383(5) 0.0446(5) Uani 1 1 d . . .
Co5 Co 0.63075(8) 0.35965(5) 0.05611(5) 0.0473(5) Uani 1 1 d . . .
Co4 Co 0.71274(8) 0.30682(5) 0.13162(5) 0.0472(5) Uani 1 1 d . . .
N1 N 0.9548(5) 0.1360(3) 0.1257(3) 0.047(3) Uani 1 1 d . . .
N4 N 0.8474(5) 0.0965(3) 0.0557(3) 0.055(3) Uani 1 1 d . . .
O4 O 0.8045(4) 0.1940(2) 0.1077(2) 0.047(2) Uani 1 1 d . . .
H3 H 0.7710 0.1912 0.0840 0.057 Uiso 1 1 calc R . .
C16 C 0.9668(6) 0.2378(4) 0.1378(4) 0.042(3) Uani 1 1 d . . .
H8 H 0.9954 0.2254 0.1279 0.051 Uiso 1 1 calc R . .
O10 O 0.6663(4) 0.3045(2) 0.0760(2) 0.052(2) Uani 1 1 d . . .
H5 H 0.6615 0.2786 0.0600 0.062 Uiso 1 1 calc R . .
O1 O 0.8827(3) 0.1814(2) 0.0651(2) 0.047(2) Uani 1 1 d . . .
H2 H 0.8764 0.2105 0.0543 0.057 Uiso 1 1 calc R . .
N8 N 0.8846(5) 0.2487(3) 0.1558(3) 0.055(3) Uani 1 1 d . . .
C14 C 0.9185(6) 0.2870(4) 0.1644(3) 0.039(3) Uani 1 1 d . . .
H6 H 0.9088 0.3132 0.1757 0.047 Uiso 1 1 calc R . .
O6 O 1.0563(5) 0.3044(4) 0.1453(3) 0.086(3) Uani 1 1 d . . .
N14 N 0.7277(5) 0.2137(4) 0.1469(3) 0.050(3) Uani 1 1 d . . .
N19 N 0.7420(5) 0.3642(3) 0.1215(3) 0.041(3) Uani 1 1 d . . .
N13 N 0.6856(5) 0.2467(3) 0.1381(3) 0.042(3) Uani 1 1 d . . .
N12 N 0.8105(5) 0.2740(3) 0.1963(3) 0.048(3) Uani 1 1 d . . .
C10 C 0.8475(6) 0.1111(4) 0.2200(4) 0.049(4) Uani 1 1 d . . .
H1 H 0.8453 0.0898 0.2392 0.059 Uiso 1 1 calc R . .
N10 N 1.0129(6) 0.3152(4) 0.1571(3) 0.061(3) Uani 1 1 d . . .
N16 N 0.6038(5) 0.3576(4) 0.1048(3) 0.058(3) Uani 1 1 d . . .
N3 N 0.8320(5) 0.1119(3) 0.0890(3) 0.057(3) Uani 1 1 d . . .
N17 N 0.6430(5) 0.3337(4) 0.1386(3) 0.057(3) Uani 1 1 d . . .
N11 N 0.7696(5) 0.3069(4) 0.1880(3) 0.052(3) Uani 1 1 d . . .
C1 C 1.0064(6) 0.1340(4) 0.1580(4) 0.044(3) Uani 1 1 d . . .
C6 C 0.7860(6) 0.0887(4) 0.0927(4) 0.056(4) Uani 1 1 d . . .
H9A H 0.7676 0.0925 0.1125 0.067 Uiso 1 1 calc R . .
N2 N 0.9664(5) 0.1221(3) 0.0914(3) 0.046(3) Uani 1 1 d . . .
N9 N 0.9175(5) 0.2184(3) 0.1395(3) 0.047(3) Uani 1 1 d . . .
C32 C 0.7947(7) 0.3869(4) 0.1365(4) 0.062(4) Uani 1 1 d . . .
H36 H 0.8280 0.3783 0.1588 0.074 Uiso 1 1 calc R . .
O5 O 1.0109(6) 0.3508(3) 0.1743(4) 0.108(4) Uani 1 1 d . . .
C11 C 0.8725(6) 0.1069(4) 0.1902(4) 0.054(4) Uani 1 1 d . . .
C8 C 0.8095(6) 0.0646(4) 0.0390(4) 0.054(4) Uani 1 1 d . . .
H11 H 0.8085 0.0489 0.0154 0.065 Uiso 1 1 calc R . .
C23 C 0.6399(9) 0.1831(5) 0.1322(5) 0.077(5) Uani 1 1 d . . .
N18 N 0.7037(5) 0.3865(3) 0.0880(3) 0.045(3) Uani 1 1 d . . .
C18 C 0.8363(7) 0.3224(5) 0.2486(4) 0.065(4) Uani 1 1 d . . .
H27 H 0.8569 0.3367 0.2734 0.078 Uiso 1 1 calc R . .
N7 N 0.8680(5) 0.1456(3) 0.1673(3) 0.054(3) Uani 1 1 d . . .
C2 C 1.0491(6) 0.1181(4) 0.1438(4) 0.053(4) Uani 1 1 d . . .
H13 H 1.0888 0.1120 0.1596 0.064 Uiso 1 1 calc R . .
C9 C 0.8253(6) 0.1559(5) 0.2149(4) 0.051(4) Uani 1 1 d . . .
C4 C 1.0106(6) 0.1452(4) 0.2006(4) 0.062(4) Uani 1 1 d . . .
H15A H 0.9736 0.1587 0.2005 0.093 Uiso 1 1 calc R . .
H15B H 1.0431 0.1660 0.2121 0.093 Uiso 1 1 calc R . .
H15C H 1.0178 0.1181 0.2169 0.093 Uiso 1 1 calc R . .
C17 C 0.7839(7) 0.3372(5) 0.2199(4) 0.068(4) Uani 1 1 d . . .
C3 C 1.0237(7) 0.1124(4) 0.1022(4) 0.055(4) Uani 1 1 d . . .
C30 C 0.7328(6) 0.4228(4) 0.0824(4) 0.055(4) Uani 1 1 d . . .
H34 H 0.7177 0.4439 0.0615 0.066 Uiso 1 1 calc R . .
C25 C 0.5534(7) 0.3667(5) 0.1104(5) 0.073(5) Uani 1 1 d . . .
C26 C 0.5535(6) 0.3478(5) 0.1494(4) 0.067(4) Uani 1 1 d . . .
H32 H 0.5231 0.3493 0.1609 0.080 Uiso 1 1 calc R . .
N6 N 0.8370(5) 0.1762(3) 0.1851(3) 0.049(3) Uani 1 1 d . . .
C20 C 0.7437(8) 0.3782(5) 0.2208(4) 0.109(7) Uani 1 1 d . . .
H25A H 0.7685 0.4044 0.2302 0.163 Uiso 1 1 calc R . .
H25B H 0.7218 0.3720 0.2392 0.163 Uiso 1 1 calc R . .
H25C H 0.7160 0.3836 0.1936 0.163 Uiso 1 1 calc R . .
C19 C 0.8535(6) 0.2825(4) 0.2345(4) 0.056(4) Uani 1 1 d . . .
C13 C 0.9014(6) 0.0649(4) 0.1740(5) 0.083(5) Uani 1 1 d . . .
H5A H 0.8979 0.0698 0.1458 0.124 Uiso 1 1 calc R . .
H5B H 0.8805 0.0377 0.1762 0.124 Uiso 1 1 calc R . .
H5C H 0.9431 0.0621 0.1904 0.124 Uiso 1 1 calc R . .
C15 C 0.9669(7) 0.2814(4) 0.1543(3) 0.049(4) Uani 1 1 d . . .
C12 C 0.7949(7) 0.1779(5) 0.2422(4) 0.079(5) Uani 1 1 d . . .
H4A H 0.8248 0.1889 0.2668 0.118 Uiso 1 1 calc R . .
H4B H 0.7698 0.1562 0.2493 0.118 Uiso 1 1 calc R . .
H4C H 0.7707 0.2027 0.2277 0.118 Uiso 1 1 calc R . .
O8 O 0.5379(6) 0.1654(5) 0.1128(7) 0.190(9) Uani 1 1 d . . .
C27 C 0.6096(8) 0.3271(5) 0.1659(5) 0.069(4) Uani 1 1 d . . .
C7 C 0.7710(9) 0.0572(4) 0.0606(5) 0.078(5) Uani 1 1 d . . .
O9 O 0.6064(6) 0.1112(4) 0.1265(6) 0.165(7) Uani 1 1 d U . .
C22 C 0.6305(7) 0.2292(5) 0.1278(4) 0.063(4) Uani 1 1 d . . .
H22 H 0.5940 0.2445 0.1194 0.075 Uiso 1 1 calc R . .
C31 C 0.7900(7) 0.4247(5) 0.1129(5) 0.073(5) Uani 1 1 d . . .
C24 C 0.6975(6) 0.1734(4) 0.1446(4) 0.066(5) Uani 1 1 d . . .
H24 H 0.7147 0.1449 0.1507 0.079 Uiso 1 1 calc R . .
C21 C 0.9079(7) 0.2557(5) 0.2549(4) 0.071(4) Uani 1 1 d . . .
H29A H 0.8980 0.2311 0.2697 0.107 Uiso 1 1 calc R . .
H29B H 0.9377 0.2745 0.2739 0.107 Uiso 1 1 calc R . .
H29C H 0.9236 0.2440 0.2346 0.107 Uiso 1 1 calc R . .
C28 C 0.4985(6) 0.3908(5) 0.0794(4) 0.068(4) Uani 1 1 d . . .
H30A H 0.5036 0.3923 0.0529 0.102 Uiso 1 1 calc R . .
H30B H 0.4953 0.4208 0.0890 0.102 Uiso 1 1 calc R . .
H30C H 0.4625 0.3742 0.0770 0.102 Uiso 1 1 calc R . .
C29 C 0.6342(8) 0.3004(6) 0.2032(4) 0.101(7) Uani 1 1 d . . .
H77A H 0.6422 0.2703 0.1960 0.152 Uiso 1 1 calc R . .
H77B H 0.6058 0.2993 0.2176 0.152 Uiso 1 1 calc R . .
H77C H 0.6709 0.3139 0.2205 0.152 Uiso 1 1 calc R . .
N15 N 0.5888(9) 0.1514(6) 0.1223(6) 0.128(6) Uani 1 1 d U . .
C5 C 1.0556(6) 0.0944(5) 0.0727(4) 0.076(5) Uani 1 1 d . . .
H16A H 1.0720 0.0650 0.0817 0.113 Uiso 1 1 calc R . .
H16B H 1.0875 0.1146 0.0729 0.113 Uiso 1 1 calc R . .
H16C H 1.0272 0.0923 0.0453 0.113 Uiso 1 1 calc R . .
O15 O 0.8428(4) 0.1442(2) -0.0109(3) 0.054(2) Uani 1 1 d . . .
H1A H 0.8037 0.1520 -0.0128 0.081 Uiso 1 1 calc R . .
N23 N 0.9164(4) 0.0781(3) 0.0085(3) 0.048(3) Uani 1 1 d . . .
N25 N 0.9528(5) 0.1673(3) 0.0193(3) 0.056(3) Uani 1 1 d . . .
N21 N 0.5600(5) 0.3306(4) 0.0225(4) 0.057(3) Uani 1 1 d . . .
C33 C 0.5242(8) 0.3012(6) 0.0295(4) 0.074(5) Uani 1 1 d . . .
H37 H 0.5272 0.2919 0.0559 0.089 Uiso 1 1 calc R . .
N24 N 0.9031(5) 0.0815(4) -0.0327(3) 0.060(3) Uani 1 1 d . . .
C35 C 0.9276(6) 0.0345(4) 0.0192(4) 0.057(4) Uani 1 1 d . . .
C38 C 0.9432(7) 0.0169(4) 0.0612(4) 0.077(5) Uani 1 1 d . . .
H18A H 0.9823 0.0276 0.0775 0.116 Uiso 1 1 calc R . .
H18B H 0.9434 -0.0155 0.0605 0.116 Uiso 1 1 calc R . .
H18C H 0.9141 0.0271 0.0732 0.116 Uiso 1 1 calc R . .
C40 C 1.0002(7) 0.1950(5) 0.0365(4) 0.073(5) Uani 1 1 d . . .
H100 H 1.0182 0.2001 0.0646 0.088 Uiso 1 1 calc R . .
C34 C 0.4815(8) 0.2850(6) -0.0053(5) 0.082(5) Uani 1 1 d . . .
C36 C 0.9211(6) 0.0109(5) -0.0160(4) 0.060(4) Uani 1 1 d . . .
H19 H 0.9272 -0.0200 -0.0176 0.072 Uiso 1 1 calc R . .
O11 O 0.8269(6) 0.4886(4) 0.0931(5) 0.146(6) Uani 1 1 d U . .
O12 O 0.8830(6) 0.4553(5) 0.1493(5) 0.174(8) Uani 1 1 d U . .
C37 C 0.9039(6) 0.0401(4) -0.0485(4) 0.063(4) Uani 1 1 d . . .
O14 O 0.4036(8) 0.2457(7) -0.0471(5) 0.212(10) Uani 1 1 d U . .
N20 N 0.8392(8) 0.4567(5) 0.1206(6) 0.128(6) Uani 1 1 d U . .
N22 N 0.4319(9) 0.2566(7) -0.0142(6) 0.150(8) Uani 1 1 d U . .
C39 C 0.8853(7) 0.0330(5) -0.0958(4) 0.077(5) Uani 1 1 d . . .
H21A H 0.8653 0.0595 -0.1098 0.116 Uiso 1 1 calc R . .
H21B H 0.8585 0.0076 -0.1037 0.116 Uiso 1 1 calc R . .
H21C H 0.9205 0.0273 -0.1031 0.116 Uiso 1 1 calc R . .
O7 O 0.7777(3) 0.2796(2) 0.1196(2) 0.040(2) Uani 1 1 d . . .
H4 H 0.7922 0.2895 0.0991 0.048 Uiso 1 1 calc R . .
N5 N 0.7212(8) 0.0281(6) 0.0532(6) 0.114(6) Uani 1 1 d U . .
O13 O 0.4287(10) 0.2354(7) 0.0157(5) 0.221(10) Uani 1 1 d U . .
O3 O 0.7126(7) 0.0021(5) 0.0216(5) 0.166(7) Uani 1 1 d U . .
O2 O 0.6891(7) 0.0286(5) 0.0740(6) 0.155(7) Uani 1 1 d U . .
N27 N 0.0227(16) 0.4144(12) 0.2533(12) 0.132(13) Uiso 0.50 1 d PD A -1
O16 O 0.0739(18) 0.4269(19) 0.2532(16) 0.27(2) Uiso 0.50 1 d PD A -1
O17 O 0.017(4) 0.4564(14) 0.245(2) 0.31(3) Uiso 0.50 1 d PD A -1
N26 N 0.4717(9) 0.0315(7) 0.9015(6) 0.153 Uiso 1 1 d D . .
C49 C 0.4573(11) 0.0384(7) 0.9389(7) 0.178 Uiso 1 1 d D . .
H49A H 0.4386 0.0107 0.9437 0.214 Uiso 1 1 calc R . .
H49B H 0.4953 0.0411 0.9613 0.214 Uiso 1 1 calc R . .
C52 C 0.3704(18) 0.1236(10) 0.9863(12) 0.326 Uiso 1 1 d D . .
H52A H 0.3995 0.1458 1.0006 0.489 Uiso 1 1 calc R . .
H52B H 0.3492 0.1131 1.0040 0.489 Uiso 1 1 calc R . .
H52C H 0.3424 0.1369 0.9620 0.489 Uiso 1 1 calc R . .
C55 C 0.3163(9) 0.0114(7) 0.8178(6) 0.138 Uiso 1 1 d D . .
H55A H 0.3312 0.0138 0.7948 0.166 Uiso 1 1 calc R . .
H55B H 0.2917 0.0376 0.8179 0.166 Uiso 1 1 calc R . .
C56 C 0.2833(9) -0.0290(7) 0.8154(6) 0.152 Uiso 1 1 d D . .
H56A H 0.2478 -0.0283 0.7913 0.228 Uiso 1 1 calc R . .
H56B H 0.2718 -0.0319 0.8395 0.228 Uiso 1 1 calc R . .
H56C H 0.3077 -0.0543 0.8137 0.228 Uiso 1 1 calc R . .
C54 C 0.3638(9) 0.0074(7) 0.8553(6) 0.134 Uiso 1 1 d D . .
H54A H 0.3790 -0.0232 0.8564 0.160 Uiso 1 1 calc R . .
H54B H 0.3463 0.0098 0.8769 0.160 Uiso 1 1 calc R . .
C53 C 0.4159(9) 0.0371(8) 0.8667(6) 0.143 Uiso 1 1 d D . .
H53A H 0.4008 0.0668 0.8702 0.172 Uiso 1 1 calc R . .
H53B H 0.4280 0.0391 0.8425 0.172 Uiso 1 1 calc R . .
C41 C 0.5116(9) 0.0690(7) 0.9011(6) 0.137 Uiso 1 1 d D . .
H41A H 0.5208 0.0672 0.8757 0.165 Uiso 1 1 calc R . .
H41B H 0.4896 0.0968 0.9001 0.165 Uiso 1 1 calc R . .
C42 C 0.5675(9) 0.0724(8) 0.9346(6) 0.142 Uiso 1 1 d D . .
H42A H 0.5587 0.0713 0.9601 0.171 Uiso 1 1 calc R . .
H42B H 0.5913 0.0460 0.9339 0.171 Uiso 1 1 calc R . .
C44 C 0.6690(11) 0.1198(9) 0.9560(8) 0.188 Uiso 1 1 d D . .
H44A H 0.6790 0.1493 0.9486 0.283 Uiso 1 1 calc R . .
H44B H 0.6914 0.0974 0.9471 0.283 Uiso 1 1 calc R . .
H44C H 0.6789 0.1180 0.9853 0.283 Uiso 1 1 calc R . .
C43 C 0.6037(11) 0.1116(8) 0.9358(8) 0.181 Uiso 1 1 d D . .
H43A H 0.5845 0.1353 0.9463 0.217 Uiso 1 1 calc R . .
H43B H 0.5961 0.1189 0.9070 0.217 Uiso 1 1 calc R . .
C45 C 0.5052(12) -0.0093(8) 0.9127(8) 0.177 Uiso 1 1 d D . .
H45A H 0.4826 -0.0298 0.9240 0.213 Uiso 1 1 calc R . .
H45B H 0.5424 -0.0024 0.9347 0.213 Uiso 1 1 calc R . .
C46 C 0.5209(12) -0.0340(9) 0.8798(8) 0.188 Uiso 1 1 d D . .
H46A H 0.5389 -0.0112 0.8674 0.226 Uiso 1 1 calc R . .
H46B H 0.4824 -0.0411 0.8592 0.226 Uiso 1 1 calc R . .
C47 C 0.5584(12) -0.0753(9) 0.8819(8) 0.183 Uiso 1 1 d D . .
H47A H 0.5954 -0.0726 0.9051 0.220 Uiso 1 1 calc R . .
H47B H 0.5368 -0.1015 0.8866 0.220 Uiso 1 1 calc R . .
C48 C 0.5725(12) -0.0823(9) 0.8457(8) 0.192 Uiso 1 1 d D . .
H48A H 0.5983 -0.1081 0.8492 0.287 Uiso 1 1 calc R . .
H48B H 0.5926 -0.0561 0.8403 0.287 Uiso 1 1 calc R . .
H48C H 0.5361 -0.0873 0.8229 0.287 Uiso 1 1 calc R . .
C50 C 0.4208 0.0741 0.9432 0.658 Uiso 1 1 d D . .
H50A H 0.3845 0.0711 0.9194 0.789 Uiso 1 1 calc R . .
H50B H 0.4408 0.1009 0.9379 0.789 Uiso 1 1 calc R . .
C51 C 0.3995(6) 0.0875(4) 0.9753(3) 0.050 Uiso 1 1 d D . .
H51A H 0.3740 0.0623 0.9766 0.060 Uiso 1 1 calc R . .
H51B H 0.4351 0.0842 0.9994 0.060 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'
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'
H H 0.0000 0.0000 '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
O15 Co1 N25 86.0(4) . . ?
O15 Co1 N4 90.4(4) . . ?
N25 Co1 N4 175.6(4) . . ?
O15 Co1 O1 91.9(3) . . ?
N25 Co1 O1 89.9(4) . . ?
N4 Co1 O1 87.8(4) . . ?
O15 Co1 N23 84.2(4) . . ?
N25 Co1 N23 92.4(5) . . ?
N4 Co1 N23 89.7(4) . . ?
O1 Co1 N23 175.3(4) . . ?
O15 Co1 N2 174.9(4) . . ?
N25 Co1 N2 91.5(5) . . ?
N4 Co1 N2 91.9(4) . . ?
O1 Co1 N2 83.7(4) . . ?
N23 Co1 N2 100.3(4) . . ?
O4 Co2 N9 88.4(4) . . ?
O4 Co2 O1 93.5(3) . . ?
N9 Co2 O1 88.7(4) . . ?
O4 Co2 N7 84.6(4) . . ?
N9 Co2 N7 93.6(4) . . ?
O1 Co2 N7 176.9(4) . . ?
O4 Co2 N1 177.2(4) . . ?
N9 Co2 N1 89.3(4) . . ?
O1 Co2 N1 84.9(4) . . ?
N7 Co2 N1 97.2(4) . . ?
O4 Co2 N3 88.1(4) . . ?
N9 Co2 N3 174.5(4) . . ?
O1 Co2 N3 87.2(4) . . ?
N7 Co2 N3 90.3(5) . . ?
N1 Co2 N3 94.1(5) . . ?
O7 Co3 N8 88.2(4) . . ?
O7 Co3 N14 88.2(4) . . ?
N8 Co3 N14 175.1(4) . . ?
O7 Co3 O4 91.0(3) . . ?
N8 Co3 O4 88.1(4) . . ?
N14 Co3 O4 88.7(4) . . ?
O7 Co3 N12 82.7(3) . . ?
N8 Co3 N12 90.2(4) . . ?
N14 Co3 N12 92.6(4) . . ?
O4 Co3 N12 173.5(4) . . ?
O7 Co3 N6 174.5(4) . . ?
N8 Co3 N6 93.6(4) . . ?
N14 Co3 N6 89.7(4) . . ?
O4 Co3 N6 83.8(4) . . ?
N12 Co3 N6 102.5(4) . . ?
O10 Co5 O15 91.0(3) . 7_655 ?
O10 Co5 N18 86.8(4) . . ?
O15 Co5 N18 90.9(4) 7_655 . ?
O10 Co5 N21 91.4(4) . . ?
O15 Co5 N21 86.3(5) 7_655 . ?
N18 Co5 N21 176.6(5) . . ?
O10 Co5 N24 175.9(4) . 7_655 ?
O15 Co5 N24 85.2(4) 7_655 7_655 ?
N18 Co5 N24 91.8(4) . 7_655 ?
N21 Co5 N24 89.8(5) . 7_655 ?
O10 Co5 N16 84.0(4) . . ?
O15 Co5 N16 174.7(4) 7_655 . ?
N18 Co5 N16 90.6(5) . . ?
N21 Co5 N16 92.1(5) . . ?
N24 Co5 N16 99.9(5) 7_655 . ?
O10 Co4 O7 89.9(3) . . ?
O10 Co4 N19 88.2(4) . . ?
O7 Co4 N19 88.2(4) . . ?
O10 Co4 N17 84.9(4) . . ?
O7 Co4 N17 174.8(4) . . ?
N19 Co4 N17 91.8(4) . . ?
O10 Co4 N13 89.0(4) . . ?
O7 Co4 N13 87.6(4) . . ?
N19 Co4 N13 174.9(4) . . ?
N17 Co4 N13 92.1(5) . . ?
O10 Co4 N11 173.1(4) . . ?
O7 Co4 N11 83.3(4) . . ?
N19 Co4 N11 90.7(4) . . ?
N17 Co4 N11 101.9(4) . . ?
N13 Co4 N11 91.7(4) . . ?
C1 N1 N2 108.3(10) . . ?
C1 N1 Co2 133.9(9) . . ?
N2 N1 Co2 116.4(8) . . ?
C8 N4 N3 105.9(12) . . ?
C8 N4 Co1 133.9(11) . . ?
N3 N4 Co1 118.7(8) . . ?
Co2 O4 Co3 110.4(4) . . ?
N9 C16 C15 105.2(11) . . ?
Co5 O10 Co4 112.6(4) . . ?
Co2 O1 Co1 110.1(4) . . ?
C14 N8 N9 104.7(11) . . ?
C14 N8 Co3 137.4(9) . . ?
N9 N8 Co3 117.3(8) . . ?
C15 C14 N8 109.7(12) . . ?
N13 N14 C24 106.6(11) . . ?
N13 N14 Co3 117.6(9) . . ?
C24 N14 Co3 135.4(9) . . ?
C32 N19 N18 110.1(10) . . ?
C32 N19 Co4 135.6(8) . . ?
N18 N19 Co4 113.9(8) . . ?
C22 N13 N14 110.9(11) . . ?
C22 N13 Co4 131.3(9) . . ?
N14 N13 Co4 116.3(9) . . ?
N11 N12 C19 108.4(10) . . ?
N11 N12 Co3 119.2(7) . . ?
C19 N12 Co3 131.7(8) . . ?
C11 C10 C9 103.4(11) . . ?
O5 N10 O6 122.9(13) . . ?
O5 N10 C15 118.6(13) . . ?
O6 N10 C15 118.2(12) . . ?
C25 N16 N17 111.2(11) . . ?
C25 N16 Co5 133.6(11) . . ?
N17 N16 Co5 113.9(9) . . ?
C6 N3 N4 110.9(10) . . ?
C6 N3 Co2 134.5(10) . . ?
N4 N3 Co2 114.4(9) . . ?
N16 N17 C27 105.0(11) . . ?
N16 N17 Co4 117.3(8) . . ?
C27 N17 Co4 135.4(9) . . ?
N12 N11 C17 110.0(10) . . ?
N12 N11 Co4 114.6(8) . . ?
C17 N11 Co4 134.4(9) . . ?
C2 C1 N1 107.2(11) . . ?
C2 C1 C4 129.2(12) . . ?
N1 C1 C4 123.5(12) . . ?
N3 C6 C7 105.6(13) . . ?
C3 N2 N1 107.9(10) . . ?
C3 N2 Co1 133.8(10) . . ?
N1 N2 Co1 117.2(8) . . ?
C16 N9 N8 110.6(10) . . ?
C16 N9 Co2 132.5(9) . . ?
N8 N9 Co2 115.9(9) . . ?
N19 C32 C31 107.4(12) . . ?
C10 C11 N7 112.8(12) . . ?
C10 C11 C13 132.9(12) . . ?
N7 C11 C13 114.0(12) . . ?
N4 C8 C7 111.1(13) . . ?
C24 C23 C22 111.3(15) . . ?
C24 C23 N15 127.8(15) . . ?
C22 C23 N15 120.9(16) . . ?
C30 N18 N19 106.6(10) . . ?
C30 N18 Co5 132.6(8) . . ?
N19 N18 Co5 120.2(8) . . ?
C17 C18 C19 108.6(12) . . ?
C11 N7 N6 103.7(10) . . ?
C11 N7 Co2 138.8(9) . . ?
N6 N7 Co2 116.3(7) . . ?
C1 C2 C3 107.9(12) . . ?
N6 C9 C10 111.4(11) . . ?
N6 C9 C12 124.4(12) . . ?
C10 C9 C12 124.2(13) . . ?
N11 C17 C18 106.8(11) . . ?
N11 C17 C20 122.9(12) . . ?
C18 C17 C20 130.3(12) . . ?
N2 C3 C2 108.6(12) . . ?
N2 C3 C5 125.0(12) . . ?
C2 C3 C5 126.3(14) . . ?
N18 C30 C31 109.8(12) . . ?
N16 C25 C26 109.9(13) . . ?
N16 C25 C28 126.2(14) . . ?
C26 C25 C28 123.8(13) . . ?
C27 C26 C25 104.7(12) . . ?
C9 N6 N7 108.7(10) . . ?
C9 N6 Co3 134.4(9) . . ?
N7 N6 Co3 115.3(7) . . ?
C18 C19 N12 106.3(11) . . ?
C18 C19 C21 127.0(13) . . ?
N12 C19 C21 126.6(12) . . ?
C14 C15 C16 109.8(13) . . ?
C14 C15 N10 126.3(13) . . ?
C16 C15 N10 123.8(14) . . ?
C26 C27 N17 109.2(13) . . ?
C26 C27 C29 130.0(14) . . ?
N17 C27 C29 120.7(14) . . ?
C8 C7 C6 106.5(13) . . ?
C8 C7 N5 131.6(15) . . ?
C6 C7 N5 121.7(16) . . ?
N13 C22 C23 104.4(13) . . ?
C32 C31 C30 106.1(13) . . ?
C32 C31 N20 121.7(15) . . ?
C30 C31 N20 132.1(14) . . ?
C23 C24 N14 106.6(12) . . ?
O8 N15 O9 128.1(18) . . ?
O8 N15 C23 120.4(16) . . ?
O9 N15 C23 111.4(16) . . ?
Co1 O15 Co5 112.6(4) . 7_655 ?
C35 N23 N24 108.3(10) . . ?
C35 N23 Co1 132.2(9) . . ?
N24 N23 Co1 118.4(8) . . ?
C40 N25 N21 106.8(11) . 7_655 ?
C40 N25 Co1 136.3(10) . . ?
N21 N25 Co1 116.9(8) 7_655 . ?
C33 N21 N25 107.5(11) . 7_655 ?
C33 N21 Co5 133.7(11) . . ?
N25 N21 Co5 117.5(9) 7_655 . ?
N21 C33 C34 114.1(13) . . ?
C37 N24 N23 109.1(11) . . ?
C37 N24 Co5 134.4(9) . 7_655 ?
N23 N24 Co5 114.5(8) . 7_655 ?
N23 C35 C36 107.2(11) . . ?
N23 C35 C38 125.0(11) . . ?
C36 C35 C38 127.8(12) . . ?
N25 C40 C34 110.0(12) . 7_655 ?
C33 C34 N22 136.4(17) . . ?
C33 C34 C40 101.3(14) . 7_655 ?
N22 C34 C40 122.3(16) . 7_655 ?
C35 C36 C37 108.5(12) . . ?
N24 C37 C36 106.8(12) . . ?
N24 C37 C39 120.7(12) . . ?
C36 C37 C39 132.5(11) . . ?
O12 N20 O11 124.1(15) . . ?
O12 N20 C31 123.9(16) . . ?
O11 N20 C31 111.9(15) . . ?
O14 N22 O13 120.2(18) . . ?
O14 N22 C34 123.8(18) . . ?
O13 N22 C34 114.0(19) . . ?
Co3 O7 Co4 111.2(4) . . ?
O2 N5 O3 123.8(16) . . ?
O2 N5 C7 122.4(17) . . ?
O3 N5 C7 113.8(17) . . ?
O16 N27 O17 75(4) . . ?
C45 N26 C49 98.7(16) . . ?
C45 N26 C41 110(2) . . ?
C49 N26 C41 104(2) . . ?
C45 N26 C53 126(2) . . ?
C49 N26 C53 107.3(19) . . ?
C41 N26 C53 108.3(17) . . ?
C50 C49 N26 122.2(18) . . ?
C54 C55 C56 103.7(17) . . ?
C55 C54 C53 122.8(19) . . ?
C54 C53 N26 126.9(19) . . ?
C42 C41 N26 118.0(19) . . ?
C43 C42 C41 117(2) . . ?
C42 C43 C44 131(2) . . ?
N26 C45 C46 118(2) . . ?
C45 C46 C47 131(2) . . ?
C48 C47 C46 113(2) . . ?
C49 C50 C51 133.2(11) . . ?
C52 C51 C50 140.0(19) . . ?
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 O15 1.856(8) . ?
Co1 N25 1.879(11) . ?
Co1 N4 1.900(12) . ?
Co1 O1 1.905(7) . ?
Co1 N23 1.950(10) . ?
Co1 N2 1.950(10) . ?
Co2 O4 1.868(8) . ?
Co2 N9 1.895(10) . ?
Co2 O1 1.897(8) . ?
Co2 N7 1.908(11) . ?
Co2 N1 1.935(10) . ?
Co2 N3 1.943(11) . ?
Co3 O7 1.851(7) . ?
Co3 N8 1.858(12) . ?
Co3 N14 1.905(12) . ?
Co3 O4 1.907(7) . ?
Co3 N12 1.927(10) . ?
Co3 N6 1.939(10) . ?
Co5 O10 1.860(7) . ?
Co5 O15 1.868(9) 7_655 ?
Co5 N18 1.881(10) . ?
Co5 N21 1.892(10) . ?
Co5 N24 1.972(11) 7_655 ?
Co5 N16 1.984(11) . ?
Co4 O10 1.862(7) . ?
Co4 O7 1.896(7) . ?
Co4 N19 1.910(10) . ?
Co4 N17 1.916(11) . ?
Co4 N13 1.932(10) . ?
Co4 N11 1.957(10) . ?
N1 C1 1.348(14) . ?
N1 N2 1.365(12) . ?
N4 C8 1.295(15) . ?
N4 N3 1.392(14) . ?
C16 N9 1.317(14) . ?
C16 C15 1.410(16) . ?
N8 C14 1.362(14) . ?
N8 N9 1.419(13) . ?
C14 C15 1.311(16) . ?
O6 N10 1.262(13) . ?
N14 N13 1.353(12) . ?
N14 C24 1.379(15) . ?
N19 C32 1.355(15) . ?
N19 N18 1.373(12) . ?
N13 C22 1.333(15) . ?
N12 N11 1.335(12) . ?
N12 C19 1.390(16) . ?
C10 C11 1.351(16) . ?
C10 C9 1.415(17) . ?
N10 O5 1.220(13) . ?
N10 C15 1.456(17) . ?
N16 C25 1.296(15) . ?
N16 N17 1.411(13) . ?
N3 C6 1.327(15) . ?
N17 C27 1.429(16) . ?
N11 C17 1.371(15) . ?
C1 C2 1.344(16) . ?
C1 C4 1.475(16) . ?
C6 C7 1.399(17) . ?
N2 C3 1.310(15) . ?
C32 C31 1.367(18) . ?
C11 N7 1.375(15) . ?
C11 C13 1.605(19) . ?
C8 C7 1.372(18) . ?
C23 C24 1.315(19) . ?
C23 C22 1.382(18) . ?
C23 N15 1.48(2) . ?
N18 C30 1.324(14) . ?
C18 C17 1.372(17) . ?
C18 C19 1.389(17) . ?
N7 N6 1.426(13) . ?
C2 C3 1.368(16) . ?
C9 N6 1.296(14) . ?
C9 C12 1.509(17) . ?
C17 C20 1.547(18) . ?
C3 C5 1.547(17) . ?
C30 C31 1.407(18) . ?
C25 C26 1.455(19) . ?
C25 C28 1.550(19) . ?
C26 C27 1.395(18) . ?
C19 C21 1.473(17) . ?
O8 N15 1.207(17) . ?
C27 C29 1.454(19) . ?
C7 N5 1.41(2) . ?
O9 N15 1.255(17) . ?
C31 N20 1.453(19) . ?
O15 Co5 1.868(9) 7_655 ?
N23 C35 1.346(14) . ?
N23 N24 1.352(13) . ?
N25 C40 1.354(16) . ?
N25 N21 1.369(13) 7_655 ?
N21 C33 1.290(17) . ?
N21 N25 1.369(13) 7_655 ?
C33 C34 1.37(2) . ?
N24 C37 1.344(15) . ?
N24 Co5 1.972(11) 7_655 ?
C35 C36 1.363(16) . ?
C35 C38 1.463(17) . ?
C40 C34 1.412(19) 7_655 ?
C34 N22 1.39(2) . ?
C34 C40 1.412(19) 7_655 ?
C36 C37 1.365(17) . ?
O11 N20 1.301(18) . ?
O12 N20 1.168(17) . ?
C37 C39 1.554(18) . ?
O14 N22 1.152(18) . ?
N22 O13 1.232(19) . ?
N5 O2 1.206(17) . ?
N5 O3 1.291(19) . ?
N27 O16 1.267(19) . ?
N27 O17 1.27(2) . ?
N26 C45 1.427(16) . ?
N26 C49 1.451(16) . ?
N26 C41 1.459(16) . ?
N26 C53 1.462(16) . ?
C49 C50 1.404(13) . ?
C52 C51 1.390(13) . ?
C55 C54 1.404(16) . ?
C55 C56 1.417(16) . ?
C54 C53 1.455(16) . ?
C41 C42 1.434(16) . ?
C42 C43 1.433(17) . ?
C44 C43 1.484(17) . ?
C45 C46 1.496(17) . ?
C46 C47 1.499(17) . ?
C47 C48 1.410(16) . ?
C50 C51 1.417(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.056 0.500 0.000 890 351 ' '
2 -0.009 0.000 0.500 890 345 ' '
