#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506929.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_4506929
loop_
_publ_author_name
'Yang, Weiting'
'Guo, Min'
'Yi, Fei-Yan'
'Sun, Zhong-Ming'
_publ_section_title
;
 Construction of Three-Dimensional Cobalt(II)-Based Metal--Organic
 Frameworks by Synergy between Rigid and Semirigid Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5529
_journal_paper_doi               10.1021/cg301094h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C102 H76 Co4 N8 O24'
_chemical_formula_weight         2033.43
_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                 104.625(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.930(2)
_cell_length_b                   52.180(5)
_cell_length_c                   30.679(3)
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      44.546
_cell_measurement_theta_min      4.536
_cell_volume                     32420(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89149
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolock
_exptl_crystal_F_000             8352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' END'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         31625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0048P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                8162
_reflns_number_total             31625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301094h_si_001.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        32419(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506929
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
Co1 Co 0.43824(4) 0.136419(17) 0.51529(2) 0.0302(2) Uani 1 1 d .
Co2 Co 0.31379(4) 0.113816(17) 0.48965(2) 0.0302(2) Uani 1 1 d .
Co3 Co 0.06255(5) 0.136604(17) -0.01119(2) 0.0327(3) Uani 1 1 d .
Co4 Co 0.18690(5) 0.112920(17) 0.01368(3) 0.0342(3) Uani 1 1 d .
O1 O 0.2509(3) 0.29907(9) 0.29970(15) 0.0637(15) Uani 1 1 d .
O2 O 0.2683(3) 0.30000(9) 0.20364(16) 0.0652(16) Uani 1 1 d .
O3 O 0.2527(2) 0.23120(9) 0.30065(14) 0.0558(15) Uani 1 1 d .
O4 O 0.2631(3) 0.23360(8) 0.19566(15) 0.0566(15) Uani 1 1 d .
O5 O 0.1105(2) 0.16360(8) 0.03215(13) 0.0432(13) Uani 1 1 d .
O6 O 0.2114(2) 0.14550(8) 0.05056(13) 0.0440(13) Uani 1 1 d .
O7 O 0.2904(2) 0.14371(8) 0.44694(13) 0.0481(13) Uani 1 1 d .
O8 O 0.3904(2) 0.16191(8) 0.46806(14) 0.0472(14) Uani 1 1 d .
O9 O 0.1353(3) 0.08635(8) -0.03036(14) 0.0482(14) Uani 1 1 d .
O10 O 0.0360(2) 0.10430(8) -0.04930(14) 0.0442(13) Uani 1 1 d .
O11 O -0.0080(3) 0.01787(9) -0.19711(14) 0.0544(14) Uani 1 1 d .
O12 O 0.0128(3) -0.04862(10) -0.29912(18) 0.0848(19) Uani 1 1 d .
O13 O 0.4198(3) 0.34394(9) 0.06448(15) 0.0651(16) Uani 1 1 d .
O14 O 0.3200(3) 0.36324(9) 0.04201(13) 0.0626(16) Uani 1 1 d .
O15 O 0.1700(2) -0.09403(9) -0.43326(14) 0.0531(14) Uani 1 1 d .
O16 O 0.0715(3) -0.11269(9) -0.45530(14) 0.0622(16) Uani 1 1 d .
O17 O 0.1074(2) 0.34775(9) 0.43867(14) 0.0527(14) Uani 1 1 d .
O18 O 0.2080(2) 0.36544(8) 0.45983(13) 0.0439(12) Uani 1 1 d .
O19 O 0.5390(2) -0.11626(8) 0.53479(13) 0.0469(12) Uani 1 1 d .
O20 O 0.6403(2) -0.09812(8) 0.55586(13) 0.0450(13) Uani 1 1 d .
O21 O 0.3623(3) 0.08805(8) 0.53781(15) 0.0535(15) Uani 1 1 d .
O22 O 0.4618(2) 0.10618(8) 0.55707(14) 0.0466(14) Uani 1 1 d .
O23 O 0.5033(3) 0.01606(9) 0.69904(15) 0.0600(15) Uani 1 1 d .
O24 O 0.5075(3) -0.05205(9) 0.70156(16) 0.0771(18) Uani 1 1 d .
N1 N 0.2801(2) 0.10128(9) 0.01183(14) 0.0385(12) Uani 1 1 d .
N2 N 0.3645(2) 0.07755(9) 0.00620(16) 0.0494(14) Uani 1 1 d .
N3 N 0.5205(2) 0.15866(9) 0.54065(15) 0.0463(14) Uani 1 1 d .
N4 N 0.5966(2) 0.18831(10) 0.54599(16) 0.0539(15) Uani 1 1 d .
N5 N 0.2327(2) 0.09134(9) 0.46455(15) 0.0436(14) Uani 1 1 d .
N6 N 0.1566(3) 0.06162(10) 0.45839(16) 0.0567(15) Uani 1 1 d .
N7 N -0.0309(2) 0.14825(9) -0.01046(15) 0.0394(13) Uani 1 1 d .
N8 N -0.1140(3) 0.17230(10) -0.00578(19) 0.0631(16) Uani 1 1 d .
C1 C 0.0000 -0.01488(18) -0.2500 0.043(3) Uani 1 2 d S
C2 C 0.0395(4) 0.00193(13) -0.2123(2) 0.051(2) Uani 1 1 d .
H2A H 0.0643 -0.0086 -0.1877 0.061 Uiso 1 1 calc R
H2B H 0.0702 0.0126 -0.2231 0.061 Uiso 1 1 calc R
C3 C 0.0160(4) 0.03388(14) -0.1599(2) 0.048(2) Uani 1 1 d .
C4 C 0.0830(4) 0.03421(13) -0.1367(2) 0.055(2) Uani 1 1 d .
H4A H 0.1144 0.0240 -0.1450 0.066 Uiso 1 1 calc R
C5 C 0.0989(4) 0.05113(13) -0.1000(2) 0.049(2) Uani 1 1 d .
H5A H 0.1420 0.0514 -0.0821 0.058 Uiso 1 1 calc R
C6 C 0.0539(4) 0.06716(12) -0.0896(2) 0.041(2) Uani 1 1 d .
C7 C -0.0114(4) 0.06651(13) -0.1142(2) 0.048(2) Uani 1 1 d .
H7A H -0.0419 0.0776 -0.1069 0.058 Uiso 1 1 calc R
C8 C -0.0317(4) 0.04940(13) -0.1494(2) 0.050(2) Uani 1 1 d .
H8A H -0.0757 0.0484 -0.1655 0.060 Uiso 1 1 calc R
C9 C 0.0751(4) 0.08748(15) -0.0536(2) 0.043(2) Uani 1 1 d .
C10 C 0.0509(4) -0.03094(12) -0.2657(2) 0.056(2) Uani 1 1 d .
H10A H 0.0786 -0.0201 -0.2790 0.068 Uiso 1 1 calc R
H10B H 0.0787 -0.0403 -0.2407 0.068 Uiso 1 1 calc R
C11 C 0.0417(4) -0.06027(14) -0.3286(2) 0.048(2) Uani 1 1 d .
C12 C 0.1076(4) -0.05958(12) -0.3260(2) 0.052(2) Uani 1 1 d .
H12A H 0.1361 -0.0507 -0.3027 0.062 Uiso 1 1 calc R
C13 C 0.1318(4) -0.07210(12) -0.3582(2) 0.051(2) Uani 1 1 d .
H13A H 0.1769 -0.0718 -0.3561 0.061 Uiso 1 1 calc R
C14 C 0.0900(4) -0.08515(14) -0.3936(2) 0.048(2) Uani 1 1 d .
C15 C 0.0237(4) -0.08612(14) -0.3953(2) 0.073(3) Uani 1 1 d .
H15A H -0.0048 -0.0947 -0.4189 0.088 Uiso 1 1 calc R
C16 C -0.0013(4) -0.07461(15) -0.3625(3) 0.084(3) Uani 1 1 d .
H16A H -0.0456 -0.0763 -0.3629 0.101 Uiso 1 1 calc R
C17 C 0.1133(4) -0.09809(13) -0.4297(2) 0.046(2) Uani 1 1 d .
C18 C 0.1927(4) 0.18241(13) 0.0897(2) 0.0371(18) Uani 1 1 d .
C19 C 0.1504(4) 0.19993(12) 0.1009(2) 0.0368(18) Uani 1 1 d .
H19A H 0.1066 0.2000 0.0842 0.044 Uiso 1 1 calc R
C20 C 0.1692(3) 0.21710(12) 0.1349(2) 0.0353(17) Uani 1 1 d .
H20A H 0.1384 0.2282 0.1418 0.042 Uiso 1 1 calc R
C21 C 0.2343(4) 0.21794(12) 0.1592(2) 0.048(2) Uani 1 1 d .
C22 C 0.2811(4) 0.20118(14) 0.1475(2) 0.054(2) Uani 1 1 d .
H22A H 0.3252 0.2018 0.1634 0.065 Uiso 1 1 calc R
C23 C 0.2603(4) 0.18400(12) 0.1122(2) 0.050(2) Uani 1 1 d .
H23A H 0.2909 0.1736 0.1035 0.059 Uiso 1 1 calc R
C24 C 0.2182(3) 0.24966(12) 0.21112(19) 0.0433(19) Uani 1 1 d .
H24A H 0.1860 0.2394 0.2211 0.052 Uiso 1 1 calc R
H24B H 0.1950 0.2609 0.1872 0.052 Uiso 1 1 calc R
C25 C 0.2592(3) 0.26515(14) 0.24991(19) 0.046(2) Uani 1 1 d .
C26 C 0.2116(4) 0.28204(12) 0.2685(2) 0.048(2) Uani 1 1 d .
H26A H 0.1824 0.2915 0.2443 0.058 Uiso 1 1 calc R
H26B H 0.1850 0.2715 0.2832 0.058 Uiso 1 1 calc R
C27 C 0.2993(4) 0.24802(13) 0.2877(2) 0.057(2) Uani 1 1 d .
H27A H 0.3317 0.2382 0.2770 0.068 Uiso 1 1 calc R
H27B H 0.3223 0.2584 0.3131 0.068 Uiso 1 1 calc R
C28 C 0.3077(4) 0.28209(13) 0.2339(2) 0.054(2) Uani 1 1 d .
H28A H 0.3368 0.2909 0.2591 0.065 Uiso 1 1 calc R
H28B H 0.3344 0.2720 0.2186 0.065 Uiso 1 1 calc R
C29 C 0.2778(4) 0.21540(13) 0.3364(2) 0.053(2) Uani 1 1 d .
C30 C 0.3391(4) 0.21564(13) 0.3651(2) 0.056(2) Uani 1 1 d .
H30A H 0.3695 0.2279 0.3611 0.067 Uiso 1 1 calc R
C31 C 0.3575(4) 0.19846(13) 0.3996(2) 0.050(2) Uani 1 1 d .
H31A H 0.3999 0.1990 0.4185 0.060 Uiso 1 1 calc R
C32 C 0.3126(4) 0.18002(12) 0.4064(2) 0.0360(18) Uani 1 1 d .
C33 C 0.2490(4) 0.18026(14) 0.3787(2) 0.058(2) Uani 1 1 d .
H33A H 0.2181 0.1686 0.3840 0.069 Uiso 1 1 calc R
C34 C 0.2308(4) 0.19715(13) 0.3439(2) 0.055(2) Uani 1 1 d .
H34A H 0.1882 0.1968 0.3251 0.066 Uiso 1 1 calc R
C35 C 0.3348(4) 0.16069(12) 0.4438(2) 0.0360(18) Uani 1 1 d .
C36 C 0.1686(4) 0.16265(11) 0.0538(2) 0.0328(17) Uani 1 1 d .
C37 C 0.2240(4) 0.31115(14) 0.3294(2) 0.054(2) Uani 1 1 d .
C38 C 0.2673(5) 0.32544(19) 0.3601(3) 0.120(4) Uani 1 1 d .
H38A H 0.3113 0.3261 0.3588 0.144 Uiso 1 1 calc R
C39 C 0.1603(4) 0.31083(16) 0.3322(3) 0.082(3) Uani 1 1 d .
H39A H 0.1288 0.3019 0.3108 0.098 Uiso 1 1 calc R
C40 C 0.2981(5) 0.31135(14) 0.1736(2) 0.061(3) Uani 1 1 d .
C41 C 0.3634(4) 0.31081(16) 0.1732(2) 0.074(3) Uani 1 1 d .
H41A H 0.3939 0.3024 0.1960 0.089 Uiso 1 1 calc R
C42 C 0.3840(4) 0.32269(14) 0.1391(2) 0.060(2) Uani 1 1 d .
H42A H 0.4284 0.3221 0.1392 0.072 Uiso 1 1 calc R
C43 C 0.3406(4) 0.33530(12) 0.1053(2) 0.048(2) Uani 1 1 d .
C44 C 0.2731(4) 0.33739(16) 0.1066(2) 0.077(3) Uani 1 1 d .
H44A H 0.2429 0.3470 0.0854 0.092 Uiso 1 1 calc R
C45 C 0.2546(4) 0.32428(15) 0.1416(3) 0.079(3) Uani 1 1 d .
H45A H 0.2106 0.3246 0.1426 0.095 Uiso 1 1 calc R
C46 C 0.3028(3) 0.07777(12) 0.0108(2) 0.0439(19) Uani 1 1 d .
H46A H 0.2787 0.0631 0.0131 0.053 Uiso 1 1 calc R
C47 C 0.3287(3) 0.11690(12) 0.0080(2) 0.069(2) Uani 1 1 d .
H47A H 0.3269 0.1347 0.0081 0.082 Uiso 1 1 calc R
C48 C 0.3822(3) 0.10257(12) 0.0040(3) 0.090(3) Uani 1 1 d .
H48A H 0.4223 0.1087 0.0005 0.108 Uiso 1 1 calc R
C49 C 0.4041(4) 0.05511(14) 0.0040(3) 0.064(2) Uani 1 1 d .
C50 C 0.4011(4) 0.03504(14) 0.0322(3) 0.086(3) Uani 1 1 d .
H50A H 0.3747 0.0360 0.0524 0.103 Uiso 1 1 calc R
C51 C 0.4393(4) 0.01285(14) 0.0300(3) 0.098(3) Uani 1 1 d .
H51A H 0.4355 -0.0011 0.0479 0.118 Uiso 1 1 calc R
C52 C 0.4481(4) 0.05569(14) -0.0203(3) 0.137(4) Uani 1 1 d .
H52A H 0.4544 0.0704 -0.0357 0.164 Uiso 1 1 calc R
C53 C 0.1635(4) 0.35077(14) 0.4348(2) 0.0419(19) Uani 1 1 d .
C54 C 0.1841(3) 0.33711(13) 0.3977(2) 0.0423(19) Uani 1 1 d .
C55 C 0.1419(4) 0.32356(14) 0.3661(2) 0.064(2) Uani 1 1 d .
H55A H 0.0980 0.3227 0.3672 0.077 Uiso 1 1 calc R
C56 C 0.2479(4) 0.33933(17) 0.3937(3) 0.088(3) Uani 1 1 d .
H56A H 0.2778 0.3499 0.4131 0.106 Uiso 1 1 calc R
C57 C 0.5333(3) 0.16912(13) 0.58295(19) 0.070(2) Uani 1 1 d .
H57A H 0.5134 0.1642 0.6055 0.084 Uiso 1 1 calc R
C58 C 0.5568(3) 0.17176(13) 0.5184(2) 0.0406(19) Uani 1 1 d .
H58A H 0.5549 0.1697 0.4880 0.049 Uiso 1 1 calc R
C59 C 0.5798(3) 0.18783(13) 0.58688(19) 0.070(2) Uani 1 1 d .
H59A H 0.5968 0.1981 0.6118 0.084 Uiso 1 1 calc R
C60 C 0.6412(4) 0.20584(15) 0.5330(2) 0.055(2) Uani 1 1 d .
C61 C 0.6707(4) 0.20006(14) 0.5000(3) 0.080(3) Uani 1 1 d .
H61A H 0.6621 0.1842 0.4859 0.096 Uiso 1 1 calc R
C62 C 0.7130(4) 0.21654(14) 0.4863(2) 0.075(3) Uani 1 1 d .
H62A H 0.7319 0.2116 0.4633 0.090 Uiso 1 1 calc R
C63 C 0.7276(4) 0.23993(16) 0.5059(3) 0.072(3) Uani 1 1 d .
C64 C 0.6967(4) 0.24539(16) 0.5409(3) 0.089(3) Uiso 1 1 d .
H64A H 0.7063 0.2610 0.5559 0.107 Uiso 1 1 calc R
C65 C 0.6533(4) 0.22906(13) 0.5543(2) 0.097(3) Uani 1 1 d .
H65A H 0.6331 0.2337 0.5768 0.116 Uiso 1 1 calc R
C66 C 0.5819(4) -0.10184(12) 0.5606(2) 0.0382(18) Uani 1 1 d .
C67 C 0.5637(4) -0.08836(11) 0.5985(2) 0.0386(18) Uani 1 1 d .
C68 C 0.6113(4) -0.07367(13) 0.6288(2) 0.071(3) Uani 1 1 d .
H68A H 0.6536 -0.0724 0.6245 0.085 Uiso 1 1 calc R
C69 C 0.5015(4) -0.09060(16) 0.6036(3) 0.091(3) Uani 1 1 d .
H69A H 0.4703 -0.1003 0.5833 0.110 Uiso 1 1 calc R
C70 C 0.1949(3) 0.07895(12) 0.4857(2) 0.0410(19) Uani 1 1 d .
H70A H 0.1945 0.0817 0.5156 0.049 Uiso 1 1 calc R
C71 C 0.2170(3) 0.08110(14) 0.4216(2) 0.087(3) Uani 1 1 d .
H71A H 0.2358 0.0865 0.3988 0.104 Uiso 1 1 calc R
C72 C 0.1722(4) 0.06285(14) 0.4167(2) 0.087(3) Uani 1 1 d .
H72A H 0.1548 0.0530 0.3912 0.105 Uiso 1 1 calc R
C73 C 0.1084(4) 0.04446(14) 0.4696(2) 0.055(2) Uani 1 1 d .
C74 C 0.0831(5) 0.05037(16) 0.5046(3) 0.096(3) Uani 1 1 d .
H74A H 0.0950 0.0653 0.5212 0.116 Uiso 1 1 calc R
C75 C 0.0369(4) 0.03253(13) 0.5151(3) 0.099(3) Uani 1 1 d .
H75A H 0.0159 0.0368 0.5374 0.119 Uiso 1 1 calc R
C76 C 0.0224(3) 0.00923(11) 0.4932(2) 0.0437(18) Uani 1 1 d .
C77 C 0.0535(4) 0.00397(12) 0.4597(2) 0.087(3) Uani 1 1 d .
H77A H 0.0441 -0.0115 0.4443 0.104 Uiso 1 1 calc R
C78 C 0.0991(4) 0.02083(15) 0.4475(2) 0.108(3) Uani 1 1 d .
H78A H 0.1215 0.0164 0.4260 0.129 Uiso 1 1 calc R
C79 C 0.4215(4) 0.08962(14) 0.5615(2) 0.045(2) Uani 1 1 d .
C80 C 0.4398(4) 0.06934(13) 0.5966(2) 0.042(2) Uani 1 1 d .
C81 C 0.5032(4) 0.06935(13) 0.6241(2) 0.057(2) Uani 1 1 d .
H81A H 0.5326 0.0818 0.6193 0.069 Uiso 1 1 calc R
C82 C 0.5258(4) 0.05135(14) 0.6594(2) 0.071(3) Uani 1 1 d .
H82A H 0.5686 0.0516 0.6778 0.086 Uiso 1 1 calc R
C83 C 0.4803(4) 0.03375(14) 0.6645(2) 0.052(2) Uiso 1 1 d .
C84 C 0.4145(4) 0.03334(13) 0.6386(2) 0.067(3) Uani 1 1 d .
H84A H 0.3839 0.0218 0.6446 0.080 Uiso 1 1 calc R
C85 C 0.3973(4) 0.05102(14) 0.6033(2) 0.051(2) Uani 1 1 d .
H85A H 0.3553 0.0502 0.5838 0.061 Uiso 1 1 calc R
C86 C 0.4579(4) -0.00061(13) 0.7132(2) 0.053(2) Uani 1 1 d .
H86A H 0.4337 -0.0110 0.6882 0.063 Uiso 1 1 calc R
H86B H 0.4265 0.0092 0.7248 0.063 Uiso 1 1 calc R
C87 C 0.5000 -0.01753(18) 0.7500 0.039(3) Uani 1 2 d S
C88 C 0.5477(4) -0.03338(12) 0.7315(2) 0.055(2) Uani 1 1 d .
H88A H 0.5715 -0.0226 0.7151 0.066 Uiso 1 1 calc R
H88B H 0.5794 -0.0419 0.7557 0.066 Uiso 1 1 calc R
C89 C 0.5323(5) -0.06293(14) 0.6687(2) 0.058(2) Uani 1 1 d .
C90 C 0.5964(4) -0.06110(13) 0.6648(2) 0.063(2) Uani 1 1 d .
H90A H 0.6283 -0.0518 0.6854 0.076 Uiso 1 1 calc R
C91 C 0.4844(4) -0.07830(16) 0.6391(3) 0.093(3) Uani 1 1 d .
H91A H 0.4423 -0.0801 0.6435 0.112 Uiso 1 1 calc R
C92 C 0.4803(4) 0.01121(12) 0.0031(3) 0.080(3) Uani 1 1 d .
C93 C 0.4851(5) 0.03344(15) -0.0222(4) 0.159(5) Uani 1 1 d .
H93A H 0.5139 0.0333 -0.0408 0.191 Uiso 1 1 calc R
C94 C 0.3625(5) 0.34859(14) 0.0674(2) 0.055(2) Uani 1 1 d .
C95 C -0.0525(4) 0.17207(14) -0.0097(2) 0.048(2) Uani 1 1 d .
H95A H -0.0278 0.1866 -0.0118 0.057 Uiso 1 1 calc R
C96 C -0.0824(3) 0.13318(13) -0.0067(3) 0.082(3) Uani 1 1 d .
H96A H -0.0824 0.1154 -0.0068 0.099 Uiso 1 1 calc R
C97 C -0.1948(5) 0.19437(19) 0.0214(4) 0.203(6) Uani 1 1 d .
H97A H -0.1996 0.1795 0.0370 0.243 Uiso 1 1 calc R
C98 C -0.2311(6) 0.2159(2) 0.0250(5) 0.240(8) Uani 1 1 d .
H98A H -0.2567 0.2161 0.0457 0.288 Uiso 1 1 calc R
C99 C -0.1337(4) 0.14809(15) -0.0026(3) 0.119(4) Uani 1 1 d .
H99A H -0.1741 0.1426 0.0016 0.142 Uiso 1 1 calc R
C100 C -0.1886(4) 0.23611(12) -0.0292(2) 0.076(2) Uani 1 1 d .
H100 H -0.1865 0.2503 -0.0472 0.092 Uiso 1 1 calc R
C101 C -0.2303(5) 0.23656(18) -0.0005(4) 0.112(4) Uani 1 1 d .
C102 C -0.1539(4) 0.19516(15) -0.0042(3) 0.084(3) Uani 1 1 d .
C103 C -0.1505(4) 0.21511(13) -0.0313(3) 0.070(3) Uani 1 1 d .
H10C H -0.1231 0.2146 -0.0508 0.084 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'
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'
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
O19 Co1 O22 90.52(18) 5_656 .
O19 Co1 O8 88.10(18) 5_656 .
O22 Co1 O8 164.4(2) . .
O19 Co1 N3 104.24(19) 5_656 .
O22 Co1 N3 98.85(19) . .
O8 Co1 N3 96.57(18) . .
O19 Co1 O17 165.59(18) 5_656 7_556
O22 Co1 O17 87.69(19) . 7_556
O8 Co1 O17 89.79(19) . 7_556
N3 Co1 O17 90.16(19) . 7_556
O19 Co1 Co2 87.04(12) 5_656 .
O22 Co1 Co2 84.82(14) . .
O8 Co1 Co2 79.58(13) . .
N3 Co1 Co2 168.04(15) . .
O17 Co1 Co2 78.56(13) 7_556 .
O7 Co2 O18 91.10(18) . 7_556
O7 Co2 N5 98.99(19) . .
O18 Co2 N5 105.49(19) 7_556 .
O7 Co2 O20 86.86(18) . 5_656
O18 Co2 O20 164.39(18) 7_556 5_656
N5 Co2 O20 90.11(19) . 5_656
O7 Co2 O21 164.5(2) . .
O18 Co2 O21 88.03(18) 7_556 .
N5 Co2 O21 96.18(19) . .
O20 Co2 O21 89.82(19) 5_656 .
O7 Co2 Co1 84.98(14) . .
O18 Co2 Co1 86.17(12) 7_556 .
N5 Co2 Co1 167.52(15) . .
O20 Co2 Co1 78.24(12) 5_656 .
O21 Co2 Co1 79.49(14) . .
O5 Co3 O13 91.16(19) . 7
O5 Co3 O10 165.44(19) . .
O13 Co3 O10 91.73(19) 7 .
O5 Co3 N7 95.88(18) . .
O13 Co3 N7 103.16(19) 7 .
O10 Co3 N7 97.35(19) . .
O5 Co3 O16 87.11(18) . 6_556
O13 Co3 O16 163.6(2) 7 6_556
O10 Co3 O16 86.10(18) . 6_556
N7 Co3 O16 93.23(19) . 6_556
O5 Co3 Co4 81.71(12) . .
O13 Co3 Co4 95.39(15) 7 .
O10 Co3 Co4 83.81(14) . .
N7 Co3 Co4 161.36(13) . .
O16 Co3 Co4 68.23(14) 6_556 .
O15 Co4 O6 91.74(18) 6_556 .
O15 Co4 O9 91.80(18) 6_556 .
O6 Co4 O9 162.03(19) . .
O15 Co4 N1 103.84(19) 6_556 .
O6 Co4 N1 98.91(19) . .
O9 Co4 N1 97.34(19) . .
O15 Co4 O14 164.8(2) 6_556 7
O6 Co4 O14 85.01(17) . 7
O9 Co4 O14 86.98(18) . 7
N1 Co4 O14 91.34(19) . 7
O15 Co4 Co3 95.49(14) 6_556 .
O6 Co4 Co3 82.49(13) . .
O9 Co4 Co3 79.64(14) . .
N1 Co4 Co3 160.55(13) . .
O14 Co4 Co3 69.38(14) 7 .
C37 O1 C26 119.0(6) . .
C40 O2 C28 115.8(6) . .
C29 O3 C27 116.0(6) . .
C21 O4 C24 115.0(6) . .
C36 O5 Co3 125.9(4) . .
C36 O6 Co4 122.8(5) . .
C35 O7 Co2 120.8(4) . .
C35 O8 Co1 128.7(4) . .
C9 O9 Co4 128.1(5) . .
C9 O10 Co3 123.8(5) . .
C3 O11 C2 117.8(6) . .
C11 O12 C10 119.8(6) . .
C94 O13 Co3 109.5(5) . 7
C94 O14 Co4 138.5(5) . 7
C17 O15 Co4 110.9(5) . 6
C17 O16 Co3 140.4(5) . 6
C53 O17 Co1 129.6(5) . 7_556
C53 O18 Co2 120.0(4) . 7_556
C66 O19 Co1 120.8(4) . 5_656
C66 O20 Co2 129.8(4) . 5_656
C79 O21 Co2 126.9(5) . .
C79 O22 Co1 123.5(5) . .
C83 O23 C86 120.2(6) . .
C89 O24 C88 118.5(6) . .
C46 N1 C47 106.2(6) . .
C46 N1 Co4 128.7(5) . .
C47 N1 Co4 124.9(4) . .
C46 N2 C48 106.2(5) . .
C46 N2 C49 126.4(6) . .
C48 N2 C49 127.4(6) . .
C58 N3 C57 106.2(5) . .
C58 N3 Co1 128.8(4) . .
C57 N3 Co1 121.9(4) . .
C58 N4 C59 107.5(5) . .
C58 N4 C60 125.4(5) . .
C59 N4 C60 126.5(6) . .
C70 N5 C71 104.7(5) . .
C70 N5 Co2 129.9(4) . .
C71 N5 Co2 123.7(4) . .
C70 N6 C72 107.4(5) . .
C70 N6 C73 127.2(6) . .
C72 N6 C73 125.4(6) . .
C95 N7 C96 105.0(6) . .
C95 N7 Co3 127.5(5) . .
C96 N7 Co3 127.3(4) . .
C95 N8 C99 108.8(6) . .
C95 N8 C102 125.9(6) . .
C99 N8 C102 125.3(6) . .
C10 C1 C10 113.4(8) 2_554 .
C10 C1 C2 105.6(4) 2_554 2_554
C10 C1 C2 111.4(4) . 2_554
C10 C1 C2 111.4(4) 2_554 .
C10 C1 C2 105.6(4) . .
C2 C1 C2 109.5(8) 2_554 .
O11 C2 C1 106.8(6) . .
C4 C3 O11 121.8(7) . .
C4 C3 C8 124.2(7) . .
O11 C3 C8 114.0(7) . .
C3 C4 C5 114.7(7) . .
C6 C5 C4 122.5(7) . .
C5 C6 C7 120.4(7) . .
C5 C6 C9 120.6(8) . .
C7 C6 C9 118.8(6) . .
C6 C7 C8 120.4(7) . .
C7 C8 C3 117.6(7) . .
O10 C9 O9 124.0(7) . .
O10 C9 C6 119.8(7) . .
O9 C9 C6 116.1(7) . .
O12 C10 C1 105.6(6) . .
O12 C11 C12 124.4(7) . .
O12 C11 C16 115.1(7) . .
C12 C11 C16 120.5(7) . .
C11 C12 C13 119.6(7) . .
C12 C13 C14 121.2(7) . .
C15 C14 C13 118.5(7) . .
C15 C14 C17 118.3(7) . .
C13 C14 C17 123.2(7) . .
C16 C15 C14 121.4(7) . .
C15 C16 C11 118.7(8) . .
O15 C17 O16 125.0(7) . .
O15 C17 C14 119.5(7) . .
O16 C17 C14 115.5(7) . .
C19 C18 C23 117.9(6) . .
C19 C18 C36 121.4(7) . .
C23 C18 C36 120.6(6) . .
C18 C19 C20 123.4(7) . .
C19 C20 C21 119.5(6) . .
C22 C21 O4 112.0(7) . .
C22 C21 C20 119.5(6) . .
O4 C21 C20 128.4(7) . .
C21 C22 C23 119.5(7) . .
C22 C23 C18 119.8(7) . .
O4 C24 C25 106.5(6) . .
C24 C25 C28 110.4(5) . .
C24 C25 C27 112.1(6) . .
C28 C25 C27 107.4(6) . .
C24 C25 C26 107.7(6) . .
C28 C25 C26 109.5(6) . .
C27 C25 C26 109.6(5) . .
O1 C26 C25 106.9(6) . .
O3 C27 C25 106.4(6) . .
O2 C28 C25 105.5(6) . .
O3 C29 C34 112.9(7) . .
O3 C29 C30 128.5(7) . .
C34 C29 C30 118.6(6) . .
C31 C30 C29 122.0(7) . .
C30 C31 C32 120.0(7) . .
C33 C32 C31 118.6(6) . .
C33 C32 C35 122.4(7) . .
C31 C32 C35 119.0(7) . .
C34 C33 C32 121.4(7) . .
C33 C34 C29 119.2(7) . .
O8 C35 O7 125.5(6) . .
O8 C35 C32 119.6(6) . .
O7 C35 C32 114.9(6) . .
O5 C36 O6 126.7(6) . .
O5 C36 C18 118.2(6) . .
O6 C36 C18 115.0(6) . .
O1 C37 C39 128.5(8) . .
O1 C37 C38 114.1(8) . .
C39 C37 C38 117.3(7) . .
C37 C38 C56 121.9(8) . .
C37 C39 C55 120.7(7) . .
C45 C40 O2 111.7(9) . .
C45 C40 C41 119.9(8) . .
O2 C40 C41 128.4(7) . .
C40 C41 C42 120.2(8) . .
C43 C42 C41 121.3(8) . .
C42 C43 C44 119.3(7) . .
C42 C43 C94 122.0(7) . .
C44 C43 C94 118.5(7) . .
C45 C44 C43 116.7(7) . .
C40 C45 C44 122.5(8) . .
N1 C46 N2 112.0(6) . .
N1 C47 C48 109.4(6) . .
N2 C48 C47 106.2(6) . .
C52 C49 C50 121.5(7) . .
C52 C49 N2 119.8(7) . .
C50 C49 N2 118.1(7) . .
C49 C50 C51 118.5(8) . .
C92 C51 C50 122.7(8) . .
C49 C52 C93 118.2(7) . .
O17 C53 O18 125.7(7) . .
O17 C53 C54 118.9(7) . .
O18 C53 C54 115.4(7) . .
C55 C54 C56 117.3(6) . .
C55 C54 C53 122.6(7) . .
C56 C54 C53 120.0(7) . .
C54 C55 C39 123.2(7) . .
C54 C56 C38 119.4(7) . .
C59 C57 N3 109.6(6) . .
N3 C58 N4 110.6(5) . .
C57 C59 N4 105.7(5) . .
C61 C60 C65 119.5(7) . .
C61 C60 N4 121.4(7) . .
C65 C60 N4 119.1(6) . .
C60 C61 C62 122.8(7) . .
C63 C62 C61 121.2(7) . .
C62 C63 C64 114.8(7) . .
C62 C63 C63 127.0(10) . 7_656
C64 C63 C63 118.1(10) . 7_656
C65 C64 C63 124.2(8) . .
C60 C65 C64 117.4(7) . .
O20 C66 O19 124.1(6) . .
O20 C66 C67 117.1(6) . .
O19 C66 C67 118.8(6) . .
C69 C67 C68 120.8(6) . .
C69 C67 C66 119.5(6) . .
C68 C67 C66 119.8(6) . .
C90 C68 C67 121.5(7) . .
C67 C69 C91 119.7(7) . .
N5 C70 N6 111.0(6) . .
C72 C71 N5 112.3(6) . .
C71 C72 N6 104.6(6) . .
C74 C73 C78 123.6(7) . .
C74 C73 N6 118.9(7) . .
C78 C73 N6 116.8(7) . .
C73 C74 C75 116.9(7) . .
C76 C75 C74 122.6(7) . .
C77 C76 C75 116.8(6) . .
C77 C76 C76 122.3(7) . 5_556
C75 C76 C76 120.9(8) . 5_556
C76 C77 C78 123.4(6) . .
C73 C78 C77 116.2(6) . .
O22 C79 O21 125.1(7) . .
O22 C79 C80 121.1(7) . .
O21 C79 C80 113.9(7) . .
C85 C80 C81 118.3(6) . .
C85 C80 C79 123.4(7) . .
C81 C80 C79 118.3(7) . .
C80 C81 C82 123.3(7) . .
C83 C82 C81 115.1(7) . .
C84 C83 O23 121.3(7) . .
C84 C83 C82 124.1(7) . .
O23 C83 C82 114.5(7) . .
C83 C84 C85 116.9(7) . .
C80 C85 C84 122.0(7) . .
O23 C86 C87 105.8(6) . .
C88 C87 C88 113.7(8) . 2_656
C88 C87 C86 110.6(4) . .
C88 C87 C86 106.3(4) 2_656 .
C88 C87 C86 106.3(4) . 2_656
C88 C87 C86 110.6(4) 2_656 2_656
C86 C87 C86 109.3(8) . 2_656
O24 C88 C87 105.8(6) . .
O24 C89 C90 126.4(7) . .
O24 C89 C91 111.6(8) . .
C90 C89 C91 121.9(7) . .
C89 C90 C68 117.1(7) . .
C69 C91 C89 119.0(8) . .
C51 C92 C93 115.6(7) . .
C51 C92 C92 126.9(9) . 5_655
C93 C92 C92 117.5(9) . 5_655
C52 C93 C92 122.7(7) . .
O13 C94 O14 127.2(7) . .
O13 C94 C43 116.6(7) . .
O14 C94 C43 116.3(7) . .
N8 C95 N7 110.7(6) . .
C99 C96 N7 109.8(6) . .
C102 C97 C98 118.8(9) . .
C101 C98 C97 121.6(9) . .
N8 C99 C96 105.6(7) . .
C101 C100 C103 120.7(7) . .
C98 C101 C100 117.5(8) . .
C98 C101 C101 126.9(10) . 7_455
C100 C101 C101 115.5(9) . 7_455
C97 C102 C103 122.9(8) . .
C97 C102 N8 117.5(8) . .
C103 C102 N8 119.4(7) . .
C102 C103 C100 118.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O19 2.016(4) 5_656
Co1 O22 2.014(4) .
Co1 O8 2.034(4) .
Co1 N3 2.058(5) .
Co1 O17 2.067(4) 7_556
Co1 Co2 2.7855(8) .
Co2 O7 2.016(4) .
Co2 O18 2.034(4) 7_556
Co2 N5 2.047(5) .
Co2 O20 2.055(4) 5_656
Co2 O21 2.065(4) .
Co3 O5 2.021(4) .
Co3 O13 2.036(5) 7
Co3 O10 2.047(4) .
Co3 N7 2.053(5) .
Co3 O16 2.091(4) 6_556
Co3 Co4 2.8073(8) .
Co4 O15 2.009(4) 6_556
Co4 O6 2.035(4) .
Co4 O9 2.043(5) .
Co4 N1 2.057(5) .
Co4 O14 2.089(4) 7
O1 C37 1.342(8) .
O1 C26 1.408(7) .
O2 C40 1.371(9) .
O2 C28 1.424(7) .
O3 C29 1.368(7) .
O3 C27 1.442(8) .
O4 C21 1.394(7) .
O4 C24 1.428(7) .
O5 C36 1.231(7) .
O6 C36 1.287(7) .
O7 C35 1.306(7) .
O8 C35 1.215(7) .
O9 C9 1.283(7) .
O10 C9 1.231(8) .
O11 C3 1.402(7) .
O11 C2 1.459(8) .
O12 C11 1.353(8) .
O12 C10 1.457(7) .
O13 C94 1.250(9) .
O13 Co3 2.036(5) 7
O14 C94 1.278(8) .
O14 Co4 2.089(4) 7
O15 C17 1.238(8) .
O15 Co4 2.009(4) 6
O16 C17 1.270(7) .
O16 Co3 2.090(4) 6
O17 C53 1.219(8) .
O17 Co1 2.067(4) 7_556
O18 C53 1.298(7) .
O18 Co2 2.034(4) 7_556
O19 C66 1.281(7) .
O19 Co1 2.016(4) 5_656
O20 C66 1.281(8) .
O20 Co2 2.055(4) 5_656
O21 C79 1.270(8) .
O22 C79 1.240(8) .
O23 C83 1.397(7) .
O23 C86 1.434(7) .
O24 C89 1.369(8) .
O24 C88 1.453(7) .
N1 C46 1.319(7) .
N1 C47 1.332(7) .
N2 C46 1.335(8) .
N2 C48 1.363(6) .
N2 C49 1.445(7) .
N3 C58 1.332(7) .
N3 C57 1.370(6) .
N4 C58 1.341(7) .
N4 C59 1.386(6) .
N4 C60 1.434(8) .
N5 C70 1.314(7) .
N5 C71 1.382(7) .
N6 C70 1.351(7) .
N6 C72 1.399(7) .
N6 C73 1.453(8) .
N7 C95 1.325(7) .
N7 C96 1.364(7) .
N8 C95 1.325(8) .
N8 C99 1.340(7) .
N8 C102 1.463(8) .
C1 C10 1.526(8) 2_554
C1 C10 1.526(8) .
C1 C2 1.520(7) 2_554
C1 C2 1.520(7) .
C3 C4 1.404(9) .
C3 C8 1.384(9) .
C4 C5 1.403(8) .
C5 C6 1.357(9) .
C6 C7 1.384(9) .
C6 C9 1.514(9) .
C7 C8 1.383(8) .
C11 C12 1.362(10) .
C11 C16 1.406(9) .
C12 C13 1.384(8) .
C13 C14 1.389(8) .
C14 C15 1.377(10) .
C14 C17 1.480(9) .
C15 C16 1.382(9) .
C18 C19 1.375(8) .
C18 C23 1.412(9) .
C18 C36 1.501(8) .
C19 C20 1.357(7) .
C20 C21 1.378(9) .
C21 C22 1.425(9) .
C22 C23 1.388(8) .
C24 C25 1.513(8) .
C25 C28 1.519(9) .
C25 C27 1.535(8) .
C25 C26 1.544(8) .
C29 C34 1.429(9) .
C29 C30 1.361(9) .
C30 C31 1.365(8) .
C31 C32 1.398(9) .
C32 C33 1.387(8) .
C32 C35 1.510(8) .
C33 C34 1.364(8) .
C37 C39 1.358(10) .
C37 C38 1.354(10) .
C38 C56 1.403(10) .
C39 C55 1.370(9) .
C40 C45 1.340(9) .
C40 C41 1.370(11) .
C41 C42 1.375(9) .
C42 C43 1.364(8) .
C43 C44 1.427(10) .
C43 C94 1.519(9) .
C44 C45 1.407(9) .
C47 C48 1.378(7) .
C49 C52 1.324(9) .
C49 C50 1.371(9) .
C50 C51 1.419(9) .
C51 C92 1.334(10) .
C52 C93 1.404(9) .
C53 C54 1.495(9) .
C54 C55 1.337(8) .
C54 C56 1.376(10) .
C57 C59 1.362(7) .
C60 C61 1.344(9) .
C60 C65 1.369(8) .
C61 C62 1.373(9) .
C62 C63 1.360(9) .
C63 C64 1.415(10) .
C63 C63 1.512(14) 7_656
C64 C65 1.381(9) .
C66 C67 1.488(8) .
C67 C69 1.356(10) .
C67 C68 1.405(8) .
C68 C90 1.385(9) .
C69 C91 1.388(9) .
C71 C72 1.318(7) .
C73 C74 1.349(10) .
C73 C78 1.397(9) .
C74 C75 1.435(9) .
C75 C76 1.385(7) .
C76 C77 1.374(8) .
C76 C76 1.476(12) 5_556
C77 C78 1.417(8) .
C79 C80 1.489(9) .
C80 C85 1.358(9) .
C80 C81 1.380(9) .
C81 C82 1.422(8) .
C82 C83 1.360(9) .
C83 C84 1.405(9) .
C84 C85 1.398(8) .
C86 C87 1.526(8) .
C87 C88 1.513(8) .
C87 C88 1.513(8) 2_656
C87 C86 1.526(8) 2_656
C89 C90 1.381(10) .
C89 C91 1.418(9) .
C92 C93 1.413(9) .
C92 C92 1.472(14) 5_655
C96 C99 1.358(8) .
C97 C102 1.300(10) .
C97 C98 1.377(11) .
C98 C101 1.333(10) .
C100 C101 1.386(10) .
C100 C103 1.365(9) .
C101 C101 1.632(16) 7_455
C102 C103 1.345(9) .
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 0.250 0.004 0.000 17544 7584 ' '
