#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509121
loop_
_publ_author_name
'Luo, Feng'
'Che, Yun-xia'
'Zheng, Ji-min'
_publ_section_title
;
 Trinuclear Cobalt Based Porous Coordination Polymers Showing Unique
 Topological and Magnetic Variety upon Different Dicarboxylate-like
 Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1066
_journal_paper_doi               10.1021/cg800895g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C56 H32 Co3 N3 O16'
_chemical_formula_weight         1179.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 92.096(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.550(10)
_cell_length_b                   14.187(7)
_cell_length_c                   25.681(12)
_cell_measurement_reflns_used    14353
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.44
_cell_volume                     8210(7)
_computing_cell_refinement       'rapid auto'
_computing_data_collection       'rapid auto'
_computing_data_reduction        'rapid auto'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_sigmaI/netI    0.2028
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1401
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3393
_refine_ls_wR_factor_ref         0.3632
_reflns_number_gt                5927
_reflns_number_total             14346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800895gsup1.cif
_cod_data_source_block           3Squeeze
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4509121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C -0.027655(18) 0.70298(3) 0.061246(15) 0.08196(15) Uani 1 1 d .
C2 C -0.130923(5) 0.690070(8) 0.022962(6) 0.1179(2) Uani 1 1 d G
H2 H -0.1161 0.6657 -0.0076 0.141 Uiso 1 1 calc R
C3 C -0.191537(5) 0.705007(9) 0.026709(6) 0.08205(16) Uani 1 1 d G
H3 H -0.2173 0.6907 -0.0013 0.098 Uiso 1 1 calc R
C4 C -0.213714(5) 0.741401(12) 0.072329(7) 0.06079(12) Uani 1 1 d G
C5 C -0.175277(7) 0.762858(16) 0.114201(7) 0.1331(2) Uani 1 1 d G
H5 H -0.1901 0.7872 0.1447 0.160 Uiso 1 1 calc R
C6 C -0.114663(6) 0.747922(15) 0.110454(6) 0.07720(14) Uani 1 1 d G
H6 H -0.0889 0.7623 0.1385 0.093 Uiso 1 1 calc R
C7 C -0.092485(5) 0.711528(11) 0.064835(6) 0.17255(18) Uani 1 1 d G
C8 C -0.403392(6) 0.790764(18) 0.068251(12) 0.13139(18) Uani 1 1 d GD
C9 C -0.370462(5) 0.809233(15) 0.024695(11) 0.09001(15) Uani 1 1 d G
H9 H -0.3891 0.8326 -0.0055 0.108 Uiso 1 1 calc R
C10 C -0.309650(5) 0.792836(12) 0.026305(10) 0.09687(17) Uani 1 1 d G
H10 H -0.2876 0.8052 -0.0028 0.116 Uiso 1 1 calc R
C11 C -0.281770(6) 0.757977(13) 0.071474(8) 0.09915(18) Uani 1 1 d G
C12 C -0.314700(7) 0.739509(18) 0.115032(9) 0.1842(2) Uani 1 1 d G
H12 H -0.2960 0.7162 0.1453 0.221 Uiso 1 1 calc R
C13 C -0.375511(7) 0.75590(2) 0.113424(11) 0.2050(3) Uani 1 1 d G
H13 H -0.3975 0.7435 0.1426 0.246 Uiso 1 1 calc R
C14 C -0.472042(12) 0.78881(3) 0.06567(2) 0.1410(2) Uani 1 1 d D
C15 C 0.154014(13) 0.82435(2) 0.016551(11) 0.04549(10) Uani 1 1 d .
C16 C 0.154861(5) 0.875725(9) -0.036147(4) 0.05213(11) Uani 1 1 d G
C17 C 0.202488(5) 0.933388(9) -0.047586(4) 0.08216(14) Uani 1 1 d G
H17 H 0.2343 0.9395 -0.0238 0.099 Uiso 1 1 calc R
C18 C 0.202504(6) 0.981948(10) -0.094596(4) 0.08465(14) Uani 1 1 d G
H18 H 0.2344 1.0205 -0.1022 0.102 Uiso 1 1 calc R
C19 C 0.154892(6) 0.972845(10) -0.130166(4) 0.06287(12) Uani 1 1 d G
C20 C 0.107264(6) 0.915182(10) -0.118727(4) 0.08982(15) Uani 1 1 d G
H20 H 0.0754 0.9091 -0.1425 0.108 Uiso 1 1 calc R
C21 C 0.107248(5) 0.866622(9) -0.071718(4) 0.06178(12) Uani 1 1 d G
H21 H 0.0754 0.8280 -0.0641 0.074 Uiso 1 1 calc R
C22 C 0.156203(8) 1.028557(12) -0.178541(5) 0.08929(14) Uani 1 1 d G
C23 C 0.210001(9) 1.038468(14) -0.206242(5) 0.09619(17) Uani 1 1 d G
H23 H 0.2443 1.0112 -0.1918 0.115 Uiso 1 1 calc R
C24 C 0.214080(11) 1.084396(16) -0.251605(6) 0.10672(19) Uani 1 1 d G
H24 H 0.2504 1.0908 -0.2672 0.128 Uiso 1 1 calc R
C25 C 0.160256(12) 1.124033(16) -0.275958(6) 0.05669(12) Uani 1 1 d G
C26 C 0.106560(11) 1.108455(15) -0.252126(6) 0.06771(13) Uani 1 1 d G
H26 H 0.0719 1.1310 -0.2684 0.081 Uiso 1 1 calc R
C27 C 0.102577(9) 1.058978(13) -0.203505(5) 0.08532(15) Uani 1 1 d G
H27 H 0.0661 1.0474 -0.1890 0.102 Uiso 1 1 calc R
C28 C 0.160650(14) 1.17794(2) -0.326904(13) 0.05014(11) Uani 1 1 d .
C29 C 0.350957(12) 0.929305(18) 0.105051(12) 0.03636(9) Uani 1 1 d .
C30 C 0.321726(4) 1.024775(7) 0.111382(4) 0.03504(9) Uani 1 1 d G
C31 C 0.355625(5) 1.104103(7) 0.123617(5) 0.08315(16) Uani 1 1 d G
H31 H 0.3964 1.0984 0.1297 0.100 Uiso 1 1 calc R
C32 C 0.328613(5) 1.191885(7) 0.126763(5) 0.07407(15) Uani 1 1 d G
H32 H 0.3513 1.2450 0.1349 0.089 Uiso 1 1 calc R
C33 C 0.267701(5) 1.200340(7) 0.117674(5) 0.06903(13) Uani 1 1 d G
C34 C 0.233801(5) 1.121013(7) 0.105439(6) 0.06161(13) Uani 1 1 d G
H34 H 0.1930 1.1267 0.0994 0.074 Uiso 1 1 calc R
C35 C 0.260812(4) 1.033230(7) 0.102293(5) 0.07160(15) Uani 1 1 d G
H35 H 0.2381 0.9802 0.0941 0.086 Uiso 1 1 calc R
C36 C 0.240067(6) 1.298637(7) 0.116024(7) 0.04956(11) Uani 1 1 d G
C37 C 0.272359(7) 1.375960(7) 0.101850(7) 0.06832(14) Uani 1 1 d G
H37 H 0.3124 1.3684 0.0953 0.082 Uiso 1 1 calc R
C38 C 0.246663(8) 1.467039(7) 0.096810(8) 0.05969(13) Uani 1 1 d G
H38 H 0.2688 1.5185 0.0863 0.072 Uiso 1 1 calc R
C39 C 0.189119(8) 1.476212(8) 0.107735(10) 0.03180(9) Uani 1 1 d G
C40 C 0.158310(7) 1.396988(9) 0.122799(10) 0.06959(14) Uani 1 1 d G
H40 H 0.1186 1.4044 0.1303 0.084 Uiso 1 1 calc R
C41 C 0.181980(6) 1.308871(8) 0.127387(9) 0.08288(16) Uani 1 1 d G
H41 H 0.1594 1.2579 0.1378 0.099 Uiso 1 1 calc R
C42 C 0.158284(12) 1.568505(18) 0.102118(12) 0.03674(9) Uani 1 1 d .
C43 C 0.354073(11) 0.67063(2) 0.171856(11) 0.03622(9) Uani 1 1 d .
C44 C 0.354394(5) 0.617614(8) 0.223273(4) 0.04608(10) Uani 1 1 d G
C45 C 0.405255(5) 0.608352(9) 0.255099(4) 0.05788(12) Uani 1 1 d G
H45 H 0.4408 0.6346 0.2450 0.069 Uiso 1 1 calc R
C46 C 0.402938(5) 0.559829(10) 0.302002(4) 0.05919(12) Uani 1 1 d G
H46 H 0.4370 0.5536 0.3233 0.071 Uiso 1 1 calc R
C47 C 0.349761(6) 0.520568(10) 0.317080(4) 0.07623(14) Uani 1 1 d G
C48 C 0.298900(6) 0.529829(10) 0.285255(4) 0.09242(16) Uani 1 1 d G
H48 H 0.2633 0.5036 0.2953 0.111 Uiso 1 1 calc R
C49 C 0.301216(5) 0.578352(9) 0.238351(4) 0.07714(15) Uani 1 1 d G
H49 H 0.2672 0.5845 0.2171 0.093 Uiso 1 1 calc R
C50 C 0.347921(8) 0.465462(11) 0.366933(4) 0.07250(13) Uani 1 1 d G
C51 C 0.297724(8) 0.469906(13) 0.397039(5) 0.08994(15) Uani 1 1 d G
H51 H 0.2644 0.5036 0.3856 0.108 Uiso 1 1 calc R
C52 C 0.298766(10) 0.423259(15) 0.443986(5) 0.07237(13) Uani 1 1 d G
H52 H 0.2658 0.4283 0.4645 0.087 Uiso 1 1 calc R
C53 C 0.345818(11) 0.369632(15) 0.462234(5) 0.05678(12) Uani 1 1 d G
C54 C 0.391178(11) 0.363266(14) 0.430162(6) 0.06523(13) Uani 1 1 d G
H54 H 0.4231 0.3253 0.4405 0.078 Uiso 1 1 calc R
C55 C 0.393887(9) 0.409919(12) 0.381950(5) 0.07584(13) Uani 1 1 d G
H55 H 0.4264 0.4026 0.3611 0.091 Uiso 1 1 calc R
C56 C 0.341984(14) 0.31504(2) 0.512068(10) 0.05227(10) Uani 1 1 d .
Co1 Co 0.091650(2) 0.716605(3) 0.092776(1) 0.03312(1) Uani 1 1 d .
Co2 Co 0.414748(2) 0.782770(3) 0.095607(1) 0.03357(1) Uani 1 1 d .
Co3 Co 0.253003(2) 0.749957(3) 0.095245(1) 0.03150(1) Uani 1 1 d .
O1 O 0.320573(10) 0.856657(15) 0.096948(9) 0.05972(8) Uani 1 1 d .
O2 O 0.406079(9) 0.924399(15) 0.107775(9) 0.05728(8) Uani 1 1 d .
O3 O 0.185856(10) 1.640860(15) 0.091217(9) 0.05709(8) Uani 1 1 d .
O4 O 0.102900(11) 1.575884(16) 0.105245(10) 0.06982(9) Uani 1 1 d .
O5 O 0.209158(10) 1.19736(2) -0.341583(10) 0.10684(11) Uani 1 1 d .
O6 O 0.112194(10) 1.207622(17) -0.342927(8) 0.05948(8) Uani 1 1 d .
O7 O 0.197586(11) 0.835610(19) 0.046202(10) 0.08464(10) Uani 1 1 d .
O8 O 0.109643(9) 0.779629(16) 0.025557(8) 0.05075(7) Uani 1 1 d .
O9 O 0.004209(11) 0.732918(16) 0.097244(9) 0.06407(9) Uani 1 1 d .
O10 O -0.008795(14) 0.65678(3) 0.023826(15) 0.16612(17) Uani 1 1 d .
O11 O 0.399934(8) 0.709967(16) 0.161213(8) 0.05000(7) Uani 1 1 d .
O12 O 0.307739(11) 0.664295(19) 0.143523(10) 0.09223(10) Uani 1 1 d .
O13 O 0.390522(11) 0.279832(17) 0.527678(9) 0.06414(9) Uani 1 1 d .
O14 O 0.295270(12) 0.31222(2) 0.533379(10) 0.11846(11) Uani 1 1 d .
O15 O -0.498201(11) 0.76720(2) 0.099111(12) 0.09591(11) Uani 1 1 d .
O16 O -0.491527(15) 0.85002(3) 0.030055(19) 0.1788(2) 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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 C1 O10 123.69(5) . .
O9 C1 C7 118.68(4) . .
O10 C1 C7 117.22(3) . .
C3 C2 C7 120.0 . .
C3 C2 H2 120.0 . .
C7 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C11 115.5 . .
C5 C4 C11 124.5 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 C1 118.1 . .
C2 C7 C1 121.7 . .
C9 C8 C13 120.0 . .
C9 C8 C14 122.1 . .
C13 C8 C14 116.8 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C4 118.9 . .
C12 C11 C4 121.1 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O15 C14 O16 123.13(4) . .
O15 C14 C8 122.31(5) . .
O16 C14 C8 108.90(4) . .
O8 C15 O7 126.48(4) . .
O8 C15 C16 116.88(3) . .
O7 C15 C16 116.58(3) . .
C17 C16 C21 120.0 . .
C17 C16 C15 120.0 . .
C21 C16 C15 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C22 122.2 . .
C18 C19 C22 117.7 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C27 C22 C23 118.0 . .
C27 C22 C19 120.2 . .
C23 C22 C19 120.9 . .
C24 C23 C22 124.3 . .
C24 C23 H23 117.8 . .
C22 C23 H23 117.8 . .
C23 C24 C25 118.5 . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C26 C25 C24 118.3 . .
C26 C25 C28 119.4 . .
C24 C25 C28 122.3 . .
C25 C26 C27 122.8 . .
C25 C26 H26 118.6 . .
C27 C26 H26 118.6 . .
C22 C27 C26 117.6 . .
C22 C27 H27 121.2 . .
C26 C27 H27 121.2 . .
O5 C28 O6 128.69(4) . .
O5 C28 C25 114.87(3) . .
O6 C28 C25 115.41(3) . .
O2 C29 O1 120.21(3) . .
O2 C29 C30 118.74(3) . .
O1 C29 C30 121.05(4) . .
C31 C30 C35 120.0 . .
C31 C30 C29 120.6 . .
C35 C30 C29 119.3 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 C36 120.8 . .
C32 C33 C36 118.9 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C41 C36 C37 119.7 . .
C41 C36 C33 119.1 . .
C37 C36 C33 121.1 . .
C36 C37 C38 122.2 . .
C36 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C39 C38 C37 117.6 . .
C39 C38 H38 121.2 . .
C37 C38 H38 121.2 . .
C38 C39 C40 118.6 . .
C38 C39 C42 121.1 . .
C40 C39 C42 120.3 . .
C41 C40 C39 124.8 . .
C41 C40 H40 117.6 . .
C39 C40 H40 117.6 . .
C36 C41 C40 117.2 . .
C36 C41 H41 121.4 . .
C40 C41 H41 121.4 . .
O3 C42 O4 116.96(3) . .
O3 C42 C39 121.02(4) . .
O4 C42 C39 121.91(3) . .
O11 C43 O12 126.88(4) . .
O11 C43 C44 116.47(3) . .
O12 C43 C44 116.49(3) . .
C45 C44 C49 120.0 . .
C45 C44 C43 122.4 . .
C49 C44 C43 117.6 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 C50 120.2 . .
C46 C47 C50 119.8 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 H49 120.0 . .
C44 C49 H49 120.0 . .
C55 C50 C51 119.9 . .
C55 C50 C47 120.2 . .
C51 C50 C47 119.8 . .
C52 C51 C50 118.4 . .
C52 C51 H51 120.8 . .
C50 C51 H51 120.8 . .
C53 C52 C51 123.6 . .
C53 C52 H52 118.2 . .
C51 C52 H52 118.2 . .
C54 C53 C52 115.2 . .
C54 C53 C56 124.0 . .
C52 C53 C56 120.6 . .
C53 C54 C55 124.6 . .
C53 C54 H54 117.7 . .
C55 C54 H54 117.7 . .
C50 C55 C54 118.0 . .
C50 C55 H55 121.0 . .
C54 C55 H55 121.0 . .
O14 C56 O13 127.44(4) . .
O14 C56 C53 118.87(3) . .
O13 C56 C53 113.63(3) . .
O9 Co1 O8 103.315(14) . .
O9 Co1 O6 95.129(16) . 4_576
O8 Co1 O6 114.98(3) . 4_576
O9 Co1 O4 102.864(10) . 1_545
O8 Co1 O4 123.114(14) . 1_545
O6 Co1 O4 111.81(3) 4_576 1_545
O9 Co1 O3 159.744(14) . 1_545
O8 Co1 O3 88.737(19) . 1_545
O6 Co1 O3 94.37(2) 4_576 1_545
O4 Co1 O3 56.932(14) 1_545 1_545
O15 Co2 O11 95.713(15) 1_655 .
O15 Co2 O13 103.166(16) 1_655 4_565
O11 Co2 O13 116.75(3) . 4_565
O15 Co2 O2 101.743(11) 1_655 .
O11 Co2 O2 110.88(2) . .
O13 Co2 O2 122.766(14) 4_565 .
O15 Co2 O1 159.881(15) 1_655 .
O11 Co2 O1 92.209(19) . .
O13 Co2 O1 89.59(2) 4_565 .
O2 Co2 O1 58.139(14) . .
O5 Co3 O14 176.044(13) 4_576 4_565
O5 Co3 O12 91.92(3) 4_576 .
O14 Co3 O12 85.97(3) 4_565 .
O5 Co3 O7 88.32(3) 4_576 .
O14 Co3 O7 93.77(3) 4_565 .
O12 Co3 O7 179.610(11) . .
O5 Co3 O1 95.07(3) 4_576 .
O14 Co3 O1 88.27(3) 4_565 .
O12 Co3 O1 89.69(3) . .
O7 Co3 O1 90.60(3) . .
O5 Co3 O3 86.69(3) 4_576 1_545
O14 Co3 O3 89.97(3) 4_565 1_545
O12 Co3 O3 90.54(3) . 1_545
O7 Co3 O3 89.16(3) . 1_545
O1 Co3 O3 178.211(9) . 1_545
C29 O1 Co3 165.53(2) . .
C29 O1 Co2 83.18(4) . .
Co3 O1 Co2 108.88(3) . .
C29 O2 Co2 98.472(17) . .
C42 O3 Co3 159.80(2) . 1_565
C42 O3 Co1 85.10(4) . 1_565
Co3 O3 Co1 107.41(3) 1_565 1_565
C42 O4 Co1 100.935(18) . 1_565
C28 O5 Co3 142.63(2) . 4_575
C28 O6 Co1 129.36(2) . 4_575
C15 O7 Co3 137.02(3) . .
C15 O8 Co1 126.37(2) . .
C1 O9 Co1 118.05(3) . .
C43 O11 Co2 126.31(2) . .
C43 O12 Co3 139.35(3) . .
C56 O13 Co2 131.10(2) . 4_566
C56 O14 Co3 142.55(3) . 4_566
C14 O15 Co2 119.52(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O9 1.2258(6) .
C1 O10 1.2506(7) .
C1 C7 1.4732 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 C11 1.5519 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C8 C9 1.3900 .
C8 C13 1.3901 .
C8 C14 1.5473 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O15 1.1029(7) .
C14 O16 1.3246(8) .
C15 O8 1.2141(6) .
C15 O7 1.2313(6) .
C15 C16 1.5378 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 C22 1.4736 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.4152 .
C22 C23 1.4355 .
C23 C24 1.3409 .
C23 H23 0.9300 .
C24 C25 1.4577 .
C24 H24 0.9300 .
C25 C26 1.3942 .
C25 C28 1.5157 .
C26 C27 1.4381 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O5 1.2020(6) .
C28 O6 1.2279(6) .
C29 O2 1.2444(6) .
C29 O1 1.2508(6) .
C29 C30 1.5177 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 C36 1.5274 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C41 1.3601 .
C36 C37 1.3731 .
C37 C38 1.4201 .
C37 H37 0.9300 .
C38 C39 1.3439 .
C38 H38 0.9300 .
C39 C40 1.3839 .
C39 C42 1.4871 .
C40 C41 1.3627 .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O3 1.2375(6) .
C42 O4 1.2588(7) .
C43 O11 1.2150(5) .
C43 O12 1.2544(6) .
C43 C44 1.5194 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 C48 1.3900 .
C47 C50 1.5020 .
C48 C49 1.3900 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C55 1.3471 .
C50 C51 1.3954 .
C51 C52 1.3748 .
C51 H51 0.9300 .
C52 C53 1.3740 .
C52 H52 0.9300 .
C53 C54 1.3396 .
C53 C56 1.5011 .
C54 C55 1.4072 .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 O14 1.2054(6) .
C56 O13 1.2554(6) .
Co1 O9 1.9928(9) .
Co1 O8 1.9988(8) .
Co1 O6 2.0102(7) 4_576
Co1 O4 2.0363(10) 1_545
Co1 O3 2.3823(9) 1_545
Co2 O15 1.9742(9) 1_655
Co2 O11 2.0145(7) .
Co2 O13 2.0151(8) 4_565
Co2 O2 2.0439(10) .
Co2 O1 2.3696(9) .
Co3 O5 2.0701(7) 4_576
Co3 O14 2.0788(7) 4_565
Co3 O12 2.1037(6) .
Co3 O7 2.1235(6) .
Co3 O1 2.1471(7) .
Co3 O3 2.1651(7) 1_545
O3 Co3 2.1651(7) 1_565
O3 Co1 2.3823(9) 1_565
O4 Co1 2.0363(10) 1_565
O5 Co3 2.0702(7) 4_575
O6 Co1 2.0102(7) 4_575
O13 Co2 2.0151(8) 4_566
O14 Co3 2.0788(7) 4_566
O15 Co2 1.9742(9) 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C7 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 C11 178.2 . .
C3 C4 C5 C6 0.0 . .
C11 C4 C5 C6 -178.0 . .
C4 C5 C6 C7 0.0 . .
C5 C6 C7 C2 0.0 . .
C5 C6 C7 C1 175.9 . .
C3 C2 C7 C6 0.0 . .
C3 C2 C7 C1 -175.7 . .
O9 C1 C7 C6 -3.95(4) . .
O10 C1 C7 C6 168.95(3) . .
O9 C1 C7 C2 171.83(3) . .
O10 C1 C7 C2 -15.27(5) . .
C13 C8 C9 C10 0.0 . .
C14 C8 C9 C10 -167.8 . .
C8 C9 C10 C11 0.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 C4 -179.3 . .
C3 C4 C11 C10 -39.1 . .
C5 C4 C11 C10 139.0 . .
C3 C4 C11 C12 141.5 . .
C5 C4 C11 C12 -40.4 . .
C10 C11 C12 C13 0.0 . .
C4 C11 C12 C13 179.3 . .
C11 C12 C13 C8 0.0 . .
C9 C8 C13 C12 0.0 . .
C14 C8 C13 C12 168.4 . .
C9 C8 C14 O15 173.69(4) . .
C13 C8 C14 O15 5.54(5) . .
C9 C8 C14 O16 -32.16(5) . .
C13 C8 C14 O16 159.69(3) . .
O8 C15 C16 C17 175.65(2) . .
O7 C15 C16 C17 -1.74(3) . .
O8 C15 C16 C21 -2.53(3) . .
O7 C15 C16 C21 -179.92(2) . .
C21 C16 C17 C18 0.0 . .
C15 C16 C17 C18 -178.2 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C17 C18 C19 C22 177.8 . .
C18 C19 C20 C21 0.0 . .
C22 C19 C20 C21 -177.7 . .
C19 C20 C21 C16 0.0 . .
C17 C16 C21 C20 0.0 . .
C15 C16 C21 C20 178.2 . .
C20 C19 C22 C27 27.9 . .
C18 C19 C22 C27 -149.9 . .
C20 C19 C22 C23 -140.7 . .
C18 C19 C22 C23 41.5 . .
C27 C22 C23 C24 8.1 . .
C19 C22 C23 C24 176.9 . .
C22 C23 C24 C25 -2.6 . .
C23 C24 C25 C26 -3.0 . .
C23 C24 C25 C28 179.3 . .
C24 C25 C26 C27 3.0 . .
C28 C25 C26 C27 -179.2 . .
C23 C22 C27 C26 -7.6 . .
C19 C22 C27 C26 -176.5 . .
C25 C26 C27 C22 2.4 . .
C26 C25 C28 O5 171.92(2) . .
C24 C25 C28 O5 -10.42(4) . .
C26 C25 C28 O6 2.50(3) . .
C24 C25 C28 O6 -179.84(2) . .
O2 C29 C30 C31 -4.46(3) . .
O1 C29 C30 C31 175.94(2) . .
O2 C29 C30 C35 172.38(2) . .
O1 C29 C30 C35 -7.22(3) . .
C35 C30 C31 C32 0.0 . .
C29 C30 C31 C32 176.8 . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C31 C32 C33 C36 -174.0 . .
C32 C33 C34 C35 0.0 . .
C36 C33 C34 C35 173.9 . .
C33 C34 C35 C30 0.0 . .
C31 C30 C35 C34 0.0 . .
C29 C30 C35 C34 -176.9 . .
C34 C33 C36 C41 31.4 . .
C32 C33 C36 C41 -154.7 . .
C34 C33 C36 C37 -146.7 . .
C32 C33 C36 C37 27.2 . .
C41 C36 C37 C38 -2.2 . .
C33 C36 C37 C38 175.9 . .
C36 C37 C38 C39 1.6 . .
C37 C38 C39 C40 -0.4 . .
C37 C38 C39 C42 -178.4 . .
C38 C39 C40 C41 -0.2 . .
C42 C39 C40 C41 177.7 . .
C37 C36 C41 C40 1.5 . .
C33 C36 C41 C40 -176.7 . .
C39 C40 C41 C36 -0.3 . .
C38 C39 C42 O3 -5.76(4) . .
C40 C39 C42 O3 176.36(2) . .
C38 C39 C42 O4 170.15(2) . .
C40 C39 C42 O4 -7.73(4) . .
O11 C43 C44 C45 -4.43(3) . .
O12 C43 C44 C45 171.35(2) . .
O11 C43 C44 C49 174.98(2) . .
O12 C43 C44 C49 -9.24(3) . .
C49 C44 C45 C46 0.0 . .
C43 C44 C45 C46 179.4 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C45 C46 C47 C50 178.0 . .
C46 C47 C48 C49 0.0 . .
C50 C47 C48 C49 -178.0 . .
C47 C48 C49 C44 0.0 . .
C45 C44 C49 C48 0.0 . .
C43 C44 C49 C48 -179.4 . .
C48 C47 C50 C55 141.0 . .
C46 C47 C50 C55 -37.0 . .
C48 C47 C50 C51 -37.3 . .
C46 C47 C50 C51 144.7 . .
C55 C50 C51 C52 5.6 . .
C47 C50 C51 C52 -176.1 . .
C50 C51 C52 C53 -2.3 . .
C51 C52 C53 C54 -1.7 . .
C51 C52 C53 C56 -175.5 . .
C52 C53 C54 C55 2.7 . .
C56 C53 C54 C55 176.3 . .
C51 C50 C55 C54 -4.7 . .
C47 C50 C55 C54 177.1 . .
C53 C54 C55 C50 0.4 . .
C54 C53 C56 O14 -166.69(2) . .
C52 C53 C56 O14 6.54(4) . .
C54 C53 C56 O13 15.93(3) . .
C52 C53 C56 O13 -170.830(19) . .
O2 C29 O1 Co3 147.03(7) . .
C30 C29 O1 Co3 -33.37(10) . .
O2 C29 O1 Co2 -0.16(3) . .
C30 C29 O1 Co2 179.44(2) . .
O5 Co3 O1 C29 -16.09(9) 4_576 .
O14 Co3 O1 C29 166.03(9) 4_565 .
O12 Co3 O1 C29 -107.99(9) . .
O7 Co3 O1 C29 72.27(9) . .
O3 Co3 O1 C29 154.6(2) 1_545 .
O5 Co3 O1 Co2 129.261(19) 4_576 .
O14 Co3 O1 Co2 -48.618(19) 4_565 .
O12 Co3 O1 Co2 37.36(2) . .
O7 Co3 O1 Co2 -142.38(2) . .
O3 Co3 O1 Co2 -60.1(3) 1_545 .
O15 Co2 O1 C29 0.17(4) 1_655 .
O11 Co2 O1 C29 113.43(3) . .
O13 Co2 O1 C29 -129.82(2) 4_565 .
O2 Co2 O1 C29 0.098(18) . .
O15 Co2 O1 Co3 -171.61(3) 1_655 .
O11 Co2 O1 Co3 -58.35(2) . .
O13 Co2 O1 Co3 58.403(19) 4_565 .
O2 Co2 O1 Co3 -171.678(15) . .
O1 C29 O2 Co2 0.18(3) . .
C30 C29 O2 Co2 -179.42(2) . .
O15 Co2 O2 C29 179.93(2) 1_655 .
O11 Co2 O2 C29 -79.23(2) . .
O13 Co2 O2 C29 65.69(3) 4_565 .
O1 Co2 O2 C29 -0.099(18) . .
O4 C42 O3 Co3 131.97(5) . 1_565
C39 C42 O3 Co3 -51.93(8) . 1_565
O4 C42 O3 Co1 2.41(3) . 1_565
C39 C42 O3 Co1 178.51(3) . 1_565
O3 C42 O4 Co1 -2.86(3) . 1_565
C39 C42 O4 Co1 -178.92(2) . 1_565
O6 C28 O5 Co3 -22.17(7) . 4_575
C25 C28 O5 Co3 170.10(3) . 4_575
O5 C28 O6 Co1 11.34(6) . 4_575
C25 C28 O6 Co1 179.007(18) . 4_575
O8 C15 O7 Co3 46.73(5) . .
C16 C15 O7 Co3 -136.17(3) . .
O5 Co3 O7 C15 -103.56(4) 4_576 .
O14 Co3 O7 C15 73.08(4) 4_565 .
O12 Co3 O7 C15 23.3(17) . .
O1 Co3 O7 C15 161.38(3) . .
O3 Co3 O7 C15 -16.84(3) 1_545 .
O7 C15 O8 Co1 3.76(5) . .
C16 C15 O8 Co1 -173.338(16) . .
O9 Co1 O8 C15 144.48(3) . .
O6 Co1 O8 C15 42.27(3) 4_576 .
O4 Co1 O8 C15 -100.21(3) 1_545 .
O3 Co1 O8 C15 -51.97(4) 1_545 .
O10 C1 O9 Co1 5.47(6) . .
C7 C1 O9 Co1 177.88(2) . .
O8 Co1 O9 C1 56.60(4) . .
O6 Co1 O9 C1 173.79(3) 4_576 .
O4 Co1 O9 C1 -72.44(4) 1_545 .
O3 Co1 O9 C1 -68.56(4) 1_545 .
O12 C43 O11 Co2 2.97(5) . .
C44 C43 O11 Co2 178.242(15) . .
O15 Co2 O11 C43 -156.00(3) 1_655 .
O13 Co2 O11 C43 -48.14(3) 4_565 .
O2 Co2 O11 C43 99.10(3) . .
O1 Co2 O11 C43 42.52(3) . .
O11 C43 O12 Co3 -45.16(5) . .
C44 C43 O12 Co3 139.57(3) . .
O5 Co3 O12 C43 -81.67(4) 4_576 .
O14 Co3 O12 C43 101.68(4) 4_565 .
O7 Co3 O12 C43 151(3) . .
O1 Co3 O12 C43 13.39(3) . .
O3 Co3 O12 C43 -168.38(3) 1_545 .
O14 C56 O13 Co2 -7.18(5) . 4_566
C53 C56 O13 Co2 169.927(19) . 4_566
O13 C56 O14 Co3 -9.10(7) . 4_566
C53 C56 O14 Co3 173.93(3) . 4_566
O16 C14 O15 Co2 21.45(7) . 1_455
C8 C14 O15 Co2 171.94(3) . 1_455
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
1 0.005 -0.003 -0.003 4112.6 1096.7
