#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211061.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_7211061
loop_
_publ_author_name
'Zhou, Lian'
'Zhang, Jun'
'Li, Yi-Zhi'
'Du, Hong-Bin'
_publ_section_title
;
 Synthesis and properties of four coordination polymers built from a
 semi-rigid tripod carboxylic acid
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8989
_journal_paper_doi               10.1039/c3ce41186a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C155 H167 Co7 N7 O51'
_chemical_formula_weight         3356.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.832(2)
_cell_angle_beta                 104.423(3)
_cell_angle_gamma                115.202(2)
_cell_formula_units_Z            1
_cell_length_a                   15.260(2)
_cell_length_b                   17.273(3)
_cell_length_c                   20.297(3)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.19
_cell_volume                     4448.1(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0069
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34857
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8483
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1743
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
 Because of the highly disordered solvent molecules, the PLATON/SQUEEZE
 route was employed to calculate the diffraction contribution from the
 solvent molecules, and thereby to produce a set of solvent-free
 diffraction intensities used for refinement. The unit cell was found
 to contain a void of 1125 A^3 (25.3% of the unit cell volume), holding
 73 electrons. These might correspond with the removal of ~1 DMF
 and 4 H2O molecules from the unit cell. Based on the elemental
 analysis and TG analysis, 1 DMF and 4 H2O were directly included
 in the final molecular formula. Those solvents are included in the
 reported chemical formula and derived values (reported crystal-data
 formula, formula weight,Dx, Mu and F(000)).
;
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         17123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                12326
_reflns_number_total             17123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41186a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4448.2(11)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7211061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.5971(3) 0.6739(2) 1.04443(18) 0.0351(8) Uani 1 1 d .
H1 H 1.5858 0.7192 1.0319 0.042 Uiso 1 1 calc R
C2 C 1.6846(3) 0.6819(2) 0.95942(19) 0.0376(8) Uani 1 1 d .
H2A H 1.6580 0.7213 0.9481 0.056 Uiso 1 1 calc R
H2B H 1.6620 0.6340 0.9166 0.056 Uiso 1 1 calc R
H2C H 1.7591 0.7154 0.9790 0.056 Uiso 1 1 calc R
C3 C 1.6739(3) 0.5812(2) 1.03604(18) 0.0348(8) Uani 1 1 d .
H3A H 1.7463 0.6125 1.0655 0.052 Uiso 1 1 calc R
H3B H 1.6612 0.5352 0.9951 0.052 Uiso 1 1 calc R
H3C H 1.6333 0.5540 1.0633 0.052 Uiso 1 1 calc R
C4 C 1.3070(3) 0.6633(2) 0.98960(17) 0.0309(8) Uani 1 1 d .
C5 C 1.2541(3) 0.6151(2) 0.91014(17) 0.0292(7) Uani 1 1 d .
C6 C 1.1605(3) 0.6075(2) 0.87398(17) 0.0305(7) Uani 1 1 d .
H6 H 1.1307 0.6334 0.8986 0.037 Uiso 1 1 calc R
C7 C 1.1094(3) 0.5611(2) 0.80039(18) 0.0324(8) Uani 1 1 d .
H7 H 1.0459 0.5556 0.7754 0.039 Uiso 1 1 calc R
C8 C 1.1569(3) 0.5234(2) 0.76608(17) 0.0298(7) Uani 1 1 d .
C9 C 1.2472(3) 0.5280(2) 0.80171(17) 0.0343(8) Uani 1 1 d .
H9 H 1.2761 0.5006 0.7776 0.041 Uiso 1 1 calc R
C10 C 1.2964(3) 0.5740(2) 0.87456(17) 0.0310(7) Uani 1 1 d .
H10 H 1.3584 0.5771 0.8995 0.037 Uiso 1 1 calc R
C11 C 1.1603(3) 0.4542(2) 0.65583(17) 0.0346(8) Uani 1 1 d .
H11A H 1.1618 0.4013 0.6648 0.041 Uiso 1 1 calc R
H11B H 1.2310 0.5027 0.6701 0.041 Uiso 1 1 calc R
C12 C 1.0970(3) 0.4330(2) 0.57503(17) 0.0298(7) Uani 1 1 d .
C13 C 1.1355(3) 0.4977(2) 0.54008(18) 0.0314(7) Uani 1 1 d .
C14 C 1.0777(3) 0.4662(2) 0.46316(17) 0.0301(7) Uani 1 1 d .
C15 C 0.9821(3) 0.3849(2) 0.42917(17) 0.0297(7) Uani 1 1 d .
C16 C 0.9425(3) 0.3325(2) 0.46991(17) 0.0311(8) Uani 1 1 d .
C17 C 0.9987(3) 0.3537(2) 0.54259(17) 0.0308(7) Uani 1 1 d .
C18 C 0.9511(3) 0.2893(2) 0.58371(18) 0.0335(8) Uani 1 1 d .
H18A H 0.8965 0.2971 0.5935 0.050 Uiso 1 1 calc R
H18B H 1.0039 0.3027 0.6281 0.050 Uiso 1 1 calc R
H18C H 0.9234 0.2280 0.5551 0.050 Uiso 1 1 calc R
C19 C 1.2435(3) 0.5833(2) 0.56494(19) 0.0392(9) Uani 1 1 d .
H19A H 1.2816 0.5947 0.6142 0.059 Uiso 1 1 calc R
H19B H 1.2344 0.6340 0.5602 0.059 Uiso 1 1 calc R
H19C H 1.2812 0.5741 0.5358 0.059 Uiso 1 1 calc R
C20 C 0.9247(3) 0.3535(2) 0.34879(17) 0.0348(8) Uani 1 1 d .
H20A H 0.8783 0.2896 0.3325 0.052 Uiso 1 1 calc R
H20B H 0.9739 0.3670 0.3250 0.052 Uiso 1 1 calc R
H20C H 0.8857 0.3840 0.3381 0.052 Uiso 1 1 calc R
C21 C 0.8349(3) 0.2481(2) 0.43183(19) 0.0361(8) Uani 1 1 d .
H21A H 0.7983 0.2347 0.4648 0.043 Uiso 1 1 calc R
H21B H 0.7932 0.2564 0.3919 0.043 Uiso 1 1 calc R
C22 C 0.7734(3) 0.1022(2) 0.35673(19) 0.0403(9) Uani 1 1 d .
C23 C 0.7970(3) 0.0399(2) 0.3246(2) 0.0437(10) Uani 1 1 d .
H23 H 0.8653 0.0511 0.3386 0.052 Uiso 1 1 calc R
C24 C 0.7188(3) -0.0392(2) 0.2714(2) 0.0469(10) Uani 1 1 d .
H24 H 0.7349 -0.0808 0.2499 0.056 Uiso 1 1 calc R
C25 C 0.6166(3) -0.0568(2) 0.2502(2) 0.0414(9) Uani 1 1 d .
C26 C 0.5934(3) 0.0063(2) 0.28247(19) 0.0377(9) Uani 1 1 d .
H26 H 0.5252 -0.0047 0.2683 0.045 Uiso 1 1 calc R
C27 C 0.6712(3) 0.0852(2) 0.33522(19) 0.0367(8) Uani 1 1 d .
H27 H 0.6553 0.1271 0.3565 0.044 Uiso 1 1 calc R
C28 C 0.5312(3) -0.1430(2) 0.1923(2) 0.0413(9) Uani 1 1 d .
C29 C 1.1171(3) 0.5245(2) 0.41878(18) 0.0320(8) Uani 1 1 d .
H29A H 1.0600 0.5234 0.3836 0.038 Uiso 1 1 calc R
H29B H 1.1653 0.5864 0.4490 0.038 Uiso 1 1 calc R
C30 C 1.2007(3) 0.5206(2) 0.33238(17) 0.0293(7) Uani 1 1 d .
C31 C 1.1918(3) 0.5910(2) 0.31147(17) 0.0292(7) Uani 1 1 d .
H31 H 1.1601 0.6188 0.3319 0.035 Uiso 1 1 calc R
C32 C 1.2304(3) 0.6181(2) 0.26036(17) 0.0305(7) Uani 1 1 d .
H32 H 1.2235 0.6641 0.2458 0.037 Uiso 1 1 calc R
C33 C 1.2795(3) 0.5790(2) 0.22987(18) 0.0311(7) Uani 1 1 d .
C34 C 1.2868(3) 0.5093(2) 0.24999(18) 0.0329(8) Uani 1 1 d .
H34 H 1.3191 0.4822 0.2295 0.039 Uiso 1 1 calc R
C35 C 1.2471(3) 0.4792(2) 0.29993(18) 0.0330(8) Uani 1 1 d .
H35 H 1.2510 0.4310 0.3122 0.040 Uiso 1 1 calc R
C36 C 1.3309(3) 0.6153(2) 0.18021(18) 0.0314(8) Uani 1 1 d .
C37 C 1.2494(3) 0.8774(2) 1.22708(18) 0.0310(8) Uani 1 1 d .
H37 H 1.2472 0.9064 1.1926 0.037 Uiso 1 1 calc R
C38 C 1.1847(3) 0.9631(2) 1.28359(18) 0.0330(8) Uani 1 1 d .
H38A H 1.2026 0.9963 1.2512 0.050 Uiso 1 1 calc R
H38B H 1.2165 1.0040 1.3316 0.050 Uiso 1 1 calc R
H38C H 1.1106 0.9320 1.2706 0.050 Uiso 1 1 calc R
C39 C 1.2168(3) 0.8537(2) 1.33512(18) 0.0339(8) Uani 1 1 d .
H39A H 1.1484 0.8032 1.3210 0.051 Uiso 1 1 calc R
H39B H 1.2325 0.8954 1.3798 0.051 Uiso 1 1 calc R
H39C H 1.2666 0.8330 1.3407 0.051 Uiso 1 1 calc R
C40 C 1.0715(3) 0.6740(2) 1.02991(17) 0.0307(7) Uani 1 1 d .
H40 H 1.0986 0.7143 1.0059 0.037 Uiso 1 1 calc R
C41 C 0.9109(3) 0.6070(2) 0.93291(18) 0.0345(8) Uani 1 1 d .
H41A H 0.9514 0.6550 0.9173 0.052 Uiso 1 1 calc R
H41B H 0.8531 0.6129 0.9383 0.052 Uiso 1 1 calc R
H41C H 0.8859 0.5501 0.8980 0.052 Uiso 1 1 calc R
C42 C 0.9244(3) 0.5449(2) 1.03233(18) 0.0330(8) Uani 1 1 d .
H42A H 0.9740 0.5557 1.0774 0.050 Uiso 1 1 calc R
H42B H 0.8998 0.4857 1.0012 0.050 Uiso 1 1 calc R
H42C H 0.8670 0.5495 1.0401 0.050 Uiso 1 1 calc R
C43 C 1.3351(3) 0.9165(2) 1.05676(18) 0.0340(8) Uani 1 1 d .
H43 H 1.3990 0.9185 1.0656 0.041 Uiso 1 1 calc R
C44 C 1.0589(3) 0.8688(2) 0.90679(18) 0.0300(7) Uani 1 1 d .
C45 C 1.0048(3) 0.8479(2) 0.82959(17) 0.0298(7) Uani 1 1 d .
C46 C 0.9843(3) 0.7686(2) 0.78229(17) 0.0309(7) Uani 1 1 d .
H46 H 1.0042 0.7303 0.8005 0.037 Uiso 1 1 calc R
C47 C 0.9348(3) 0.7446(2) 0.70862(18) 0.0322(8) Uani 1 1 d .
H47 H 0.9243 0.6923 0.6779 0.039 Uiso 1 1 calc R
C48 C 0.9017(3) 0.7997(2) 0.68188(17) 0.0314(8) Uani 1 1 d .
C49 C 0.9219(3) 0.8792(2) 0.72853(17) 0.0318(8) Uani 1 1 d .
H49 H 0.9012 0.9172 0.7104 0.038 Uiso 1 1 calc R
C50 C 0.9722(3) 0.9028(2) 0.80161(17) 0.0302(7) Uani 1 1 d .
H50 H 0.9843 0.9560 0.8321 0.036 Uiso 1 1 calc R
C51 C 0.8509(3) 0.7111(2) 0.56187(17) 0.0308(7) Uani 1 1 d .
H51A H 0.8296 0.6579 0.5772 0.037 Uiso 1 1 calc R
H51B H 0.9211 0.7312 0.5627 0.037 Uiso 1 1 calc R
C52 C 0.7788(3) 0.6877(2) 0.48630(17) 0.0298(7) Uani 1 1 d .
C53 C 0.6819(3) 0.6077(2) 0.45915(17) 0.0301(7) Uani 1 1 d .
C54 C 0.6221(3) 0.5771(2) 0.38673(17) 0.0302(7) Uani 1 1 d .
C55 C 0.6555(3) 0.6237(2) 0.34036(18) 0.0313(7) Uani 1 1 d .
C56 C 0.7485(3) 0.7069(2) 0.36978(17) 0.0299(7) Uani 1 1 d .
C57 C 0.8098(3) 0.7396(2) 0.44179(17) 0.0291(7) Uani 1 1 d .
C58 C 0.9120(3) 0.8272(2) 0.47260(18) 0.0320(8) Uani 1 1 d .
H58A H 0.9379 0.8403 0.4350 0.048 Uiso 1 1 calc R
H58B H 0.9613 0.8217 0.5086 0.048 Uiso 1 1 calc R
H58C H 0.9014 0.8752 0.4937 0.048 Uiso 1 1 calc R
C59 C 0.6482(3) 0.5562(2) 0.50928(18) 0.0322(8) Uani 1 1 d .
H59A H 0.5802 0.5050 0.4839 0.048 Uiso 1 1 calc R
H59B H 0.6465 0.5947 0.5485 0.048 Uiso 1 1 calc R
H59C H 0.6964 0.5362 0.5274 0.048 Uiso 1 1 calc R
C60 C 0.5160(3) 0.4925(2) 0.35545(19) 0.0340(8) Uani 1 1 d .
H60A H 0.4820 0.4872 0.3903 0.041 Uiso 1 1 calc R
H60B H 0.4725 0.4954 0.3131 0.041 Uiso 1 1 calc R
C61 C 0.4489(3) 0.3381(2) 0.28662(19) 0.0378(9) Uani 1 1 d .
C62 C 0.3530(3) 0.3262(2) 0.25663(17) 0.0306(7) Uani 1 1 d .
H62 H 0.3377 0.3715 0.2712 0.037 Uiso 1 1 calc R
C63 C 0.2765(3) 0.2448(2) 0.20320(18) 0.0368(8) Uani 1 1 d .
H63 H 0.2113 0.2379 0.1810 0.044 Uiso 1 1 calc R
C64 C 0.2953(3) 0.1753(2) 0.18276(18) 0.0328(8) Uani 1 1 d .
C65 C 0.3938(3) 0.1878(2) 0.21785(19) 0.0401(9) Uani 1 1 d .
H65 H 0.4082 0.1412 0.2063 0.048 Uiso 1 1 calc R
C66 C 0.4702(3) 0.2686(2) 0.26942(19) 0.0397(9) Uani 1 1 d .
H66 H 0.5355 0.2762 0.2924 0.048 Uiso 1 1 calc R
C67 C 0.2153(3) 0.0907(2) 0.12315(17) 0.0289(7) Uani 1 1 d .
C68 C 0.5949(3) 0.5833(2) 0.26049(17) 0.0328(8) Uani 1 1 d .
H68A H 0.5702 0.5196 0.2462 0.049 Uiso 1 1 calc R
H68B H 0.6391 0.6108 0.2354 0.049 Uiso 1 1 calc R
H68C H 0.5369 0.5939 0.2492 0.049 Uiso 1 1 calc R
C69 C 0.7808(3) 0.7589(2) 0.31884(17) 0.0308(7) Uani 1 1 d .
H69A H 0.7202 0.7504 0.2819 0.037 Uiso 1 1 calc R
H69B H 0.8249 0.8228 0.3447 0.037 Uiso 1 1 calc R
C70 C 0.8659(3) 0.7545(2) 0.23453(18) 0.0310(7) Uani 1 1 d .
C71 C 0.9280(3) 0.7285(2) 0.21089(17) 0.0310(7) Uani 1 1 d .
H71 H 0.9444 0.6885 0.2290 0.037 Uiso 1 1 calc R
C72 C 0.9673(3) 0.7596(2) 0.16090(17) 0.0304(7) Uani 1 1 d .
H72 H 1.0102 0.7413 0.1458 0.037 Uiso 1 1 calc R
C73 C 0.8387(3) 0.8136(2) 0.20679(18) 0.0323(8) Uani 1 1 d .
H73 H 0.7956 0.8315 0.2220 0.039 Uiso 1 1 calc R
C74 C 0.8779(3) 0.8447(2) 0.15572(18) 0.0315(8) Uani 1 1 d .
H74 H 0.8601 0.8836 0.1368 0.038 Uiso 1 1 calc R
C75 C 0.9415(3) 0.8198(2) 0.13285(18) 0.0316(8) Uani 1 1 d .
C76 C 0.9853(3) 0.8596(2) 0.08145(17) 0.0299(7) Uani 1 1 d .
Co1 Co 1.0000 1.0000 1.0000 0.02895(16) Uani 1 2 d S
Co2 Co 1.16397(4) 0.91287(3) 1.03486(2) 0.02959(12) Uani 1 1 d .
Co3 Co 1.45933(4) 0.67451(3) 1.11762(2) 0.03094(13) Uani 1 1 d .
Co4 Co 1.29079(4) 0.76849(3) 1.12272(2) 0.03056(13) Uani 1 1 d .
N1 N 0.9734(2) 0.61144(18) 0.99946(15) 0.0309(6) Uani 1 1 d .
N2 N 1.2210(2) 0.89894(18) 1.27968(15) 0.0327(7) Uani 1 1 d .
N3 N 1.6456(2) 0.64373(19) 1.01256(15) 0.0351(7) Uani 1 1 d .
O1 O 1.07762(18) 0.94118(14) 0.95161(12) 0.0302(5) Uani 1 1 d .
O2 O 1.09153(18) 0.81966(15) 0.92848(11) 0.0304(5) Uani 1 1 d .
O3 O 1.31399(19) 0.96288(15) 1.02159(12) 0.0336(5) Uani 1 1 d .
O4 O 1.27038(18) 0.86671(15) 1.08047(12) 0.0304(5) Uani 1 1 d .
O5 O 1.27946(18) 0.82075(15) 1.21975(12) 0.0324(5) Uani 1 1 d .
O6 O 1.13135(18) 0.68304(15) 1.08962(12) 0.0322(5) Uani 1 1 d .
O7 O 1.38359(19) 0.65416(15) 1.02024(12) 0.0319(5) Uani 1 1 d .
O8 O 1.56319(19) 0.64417(15) 1.09302(12) 0.0330(5) Uani 1 1 d .
O9 O 0.84887(18) 0.78137(15) 0.61053(12) 0.0334(5) Uani 1 1 d .
O10 O 0.53139(19) 0.41606(15) 0.33711(13) 0.0399(6) Uani 1 1 d .
O11 O 0.83599(18) 0.72432(15) 0.28771(12) 0.0310(5) Uani 1 1 d .
O12 O 0.13944(18) 0.09190(14) 0.08168(12) 0.0305(5) Uani 1 1 d .
O13 O 0.22992(18) 0.02383(14) 0.12003(12) 0.0311(5) Uani 1 1 d .
O14 O 0.96310(18) 0.91319(15) 0.05932(11) 0.0301(5) Uani 1 1 d .
O15 O 1.04888(18) 0.83744(14) 0.06674(12) 0.0307(5) Uani 1 1 d .
O16 O 1.10288(18) 0.48110(15) 0.69333(12) 0.0307(5) Uani 1 1 d .
O17 O 0.85641(19) 0.17688(14) 0.40701(12) 0.0363(6) Uani 1 1 d .
O18 O 1.16888(18) 0.48789(15) 0.38351(12) 0.0314(5) Uani 1 1 d .
O19 O 1.32558(18) 0.67763(15) 0.16097(12) 0.0323(5) Uani 1 1 d .
O20 O 1.38557(18) 0.58394(15) 0.16167(12) 0.0320(5) Uani 1 1 d .
O21 O 0.55410(18) -0.20483(15) 0.18202(12) 0.0309(5) Uani 1 1 d .
O22 O 0.45002(19) -0.14347(15) 0.16325(12) 0.0336(6) Uani 1 1 d .
O23 O 1.27491(18) 0.70850(15) 1.02012(12) 0.0309(5) 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'
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'
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
N3 C1 O8 123.6(3) . .
N3 C1 H1 118.2 . .
O8 C1 H1 118.2 . .
N3 C2 H2A 109.5 . .
N3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N3 C3 H3A 109.5 . .
N3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O23 C4 O7 125.0(3) . .
O23 C4 C5 119.8(3) . .
O7 C4 C5 115.3(3) . .
C6 C5 C10 119.9(3) . .
C6 C5 C4 120.0(3) . .
C10 C5 C4 120.0(3) . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 117.6(3) . .
C8 C7 H7 121.2 . .
C6 C7 H7 121.2 . .
C9 C8 O16 124.0(3) . .
C9 C8 C7 122.2(3) . .
O16 C8 C7 113.8(3) . .
C8 C9 C10 119.3(3) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C5 C10 C9 120.4(3) . .
C5 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
O16 C11 C12 103.0(3) . .
O16 C11 H11A 111.2 . .
C12 C11 H11A 111.2 . .
O16 C11 H11B 111.2 . .
C12 C11 H11B 111.2 . .
H11A C11 H11B 109.1 . .
C17 C12 C13 123.0(3) . .
C17 C12 C11 117.8(3) . .
C13 C12 C11 118.9(3) . .
C12 C13 C14 114.0(3) . .
C12 C13 C19 129.7(3) . .
C14 C13 C19 113.8(3) . .
C15 C14 C13 122.4(3) . .
C15 C14 C29 118.3(3) . .
C13 C14 C29 119.2(3) . .
C16 C15 C14 119.0(3) . .
C16 C15 C20 120.0(3) . .
C14 C15 C20 121.0(3) . .
C15 C16 C17 121.7(3) . .
C15 C16 C21 117.3(3) . .
C17 C16 C21 121.0(3) . .
C16 C17 C12 118.5(3) . .
C16 C17 C18 118.6(3) . .
C12 C17 C18 122.9(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 C19 H19A 109.5 . .
C13 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C13 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O17 C21 C16 104.5(3) . .
O17 C21 H21A 110.9 . .
C16 C21 H21A 110.9 . .
O17 C21 H21B 110.9 . .
C16 C21 H21B 110.9 . .
H21A C21 H21B 108.9 . .
O17 C22 C23 114.3(3) . .
O17 C22 C27 126.0(3) . .
C23 C22 C27 119.8(3) . .
C24 C23 C22 119.9(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.5(4) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C26 119.3(3) . .
C24 C25 C28 120.6(3) . .
C26 C25 C28 120.1(3) . .
C27 C26 C25 120.3(4) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C22 120.2(3) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
O22 C28 O21 129.6(3) . .
O22 C28 C25 116.3(3) . .
O21 C28 C25 114.1(3) . .
O18 C29 C14 106.5(3) . .
O18 C29 H29A 110.4 . .
C14 C29 H29A 110.4 . .
O18 C29 H29B 110.4 . .
C14 C29 H29B 110.4 . .
H29A C29 H29B 108.6 . .
O18 C30 C35 114.9(3) . .
O18 C30 C31 125.8(3) . .
C35 C30 C31 119.3(3) . .
C32 C31 C30 118.9(3) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 C33 121.8(3) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C34 C33 C32 119.0(3) . .
C34 C33 C36 119.5(3) . .
C32 C33 C36 121.3(3) . .
C35 C34 C33 120.7(3) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C30 120.3(3) . .
C34 C35 H35 119.9 . .
C30 C35 H35 119.9 . .
O19 C36 O20 120.7(3) . .
O19 C36 C33 121.2(3) . .
O20 C36 C33 118.0(3) . .
O5 C37 N2 124.7(3) . .
O5 C37 H37 117.7 . .
N2 C37 H37 117.7 . .
N2 C38 H38A 109.5 . .
N2 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N2 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N2 C39 H39A 109.5 . .
N2 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N2 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O6 C40 N1 124.2(3) . .
O6 C40 H40 117.9 . .
N1 C40 H40 117.9 . .
N1 C41 H41A 109.5 . .
N1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N1 C42 H42A 109.5 . .
N1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O3 C43 O4 120.5(3) . .
O3 C43 Co2 60.42(19) . .
O4 C43 Co2 60.14(19) . .
O3 C43 H43 119.7 . .
O4 C43 H43 119.7 . .
Co2 C43 H43 179.1 . .
O2 C44 O1 119.5(3) . .
O2 C44 C45 120.6(3) . .
O1 C44 C45 119.8(3) . .
O2 C44 Co2 59.96(16) . .
O1 C44 Co2 59.61(16) . .
C45 C44 Co2 174.9(2) . .
C50 C45 C46 118.0(3) . .
C50 C45 C44 123.4(3) . .
C46 C45 C44 118.6(3) . .
C45 C46 C47 122.1(3) . .
C45 C46 H46 119.0 . .
C47 C46 H46 119.0 . .
C48 C47 C46 119.0(3) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
O9 C48 C47 124.2(3) . .
O9 C48 C49 116.4(3) . .
C47 C48 C49 119.5(3) . .
C50 C49 C48 121.0(3) . .
C50 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C45 C50 C49 120.4(3) . .
C45 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
O9 C51 C52 110.4(3) . .
O9 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
O9 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C57 C52 C53 120.1(3) . .
C57 C52 C51 121.4(3) . .
C53 C52 C51 118.3(3) . .
C54 C53 C52 119.2(3) . .
C54 C53 C59 121.9(3) . .
C52 C53 C59 118.9(3) . .
C53 C54 C55 121.4(3) . .
C53 C54 C60 121.1(3) . .
C55 C54 C60 117.5(3) . .
C54 C55 C56 118.1(3) . .
C54 C55 C68 120.2(3) . .
C56 C55 C68 121.6(3) . .
C57 C56 C55 121.8(3) . .
C57 C56 C69 120.9(3) . .
C55 C56 C69 117.3(3) . .
C56 C57 C52 118.9(3) . .
C56 C57 C58 121.6(3) . .
C52 C57 C58 119.4(3) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C53 C59 H59A 109.5 . .
C53 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C53 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O10 C60 C54 107.8(3) . .
O10 C60 H60A 110.1 . .
C54 C60 H60A 110.1 . .
O10 C60 H60B 110.1 . .
C54 C60 H60B 110.1 . .
H60A C60 H60B 108.5 . .
C62 C61 O10 124.6(3) . .
C62 C61 C66 120.7(3) . .
O10 C61 C66 114.6(3) . .
C61 C62 C63 119.2(3) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
C64 C63 C62 121.8(3) . .
C64 C63 H63 119.1 . .
C62 C63 H63 119.1 . .
C63 C64 C65 117.4(3) . .
C63 C64 C67 121.5(3) . .
C65 C64 C67 121.0(3) . .
C66 C65 C64 121.0(3) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C65 C66 C61 119.6(3) . .
C65 C66 H66 120.2 . .
C61 C66 H66 120.2 . .
O12 C67 O13 126.2(3) . .
O12 C67 C64 117.9(3) . .
O13 C67 C64 115.9(3) . .
C55 C68 H68A 109.5 . .
C55 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C55 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O11 C69 C56 106.6(3) . .
O11 C69 H69A 110.4 . .
C56 C69 H69A 110.4 . .
O11 C69 H69B 110.4 . .
C56 C69 H69B 110.4 . .
H69A C69 H69B 108.6 . .
C71 C70 O11 117.6(3) . .
C71 C70 C73 119.8(3) . .
O11 C70 C73 122.5(3) . .
C70 C71 C72 122.0(3) . .
C70 C71 H71 119.0 . .
C72 C71 H71 119.0 . .
C71 C72 C75 119.0(3) . .
C71 C72 H72 120.5 . .
C75 C72 H72 120.5 . .
C74 C73 C70 118.3(3) . .
C74 C73 H73 120.9 . .
C70 C73 H73 120.9 . .
C75 C74 C73 121.9(3) . .
C75 C74 H74 119.1 . .
C73 C74 H74 119.1 . .
C74 C75 C72 119.0(3) . .
C74 C75 C76 119.0(3) . .
C72 C75 C76 122.0(3) . .
O14 C76 O15 124.8(3) . .
O14 C76 C75 120.3(3) . .
O15 C76 C75 114.8(3) . .
O14 Co1 O14 180.00(10) 2_776 1_556
O14 Co1 O12 92.03(9) 2_776 2_666
O14 Co1 O12 87.97(9) 1_556 2_666
O14 Co1 O12 87.97(9) 2_776 1_666
O14 Co1 O12 92.03(9) 1_556 1_666
O12 Co1 O12 180.000(1) 2_666 1_666
O14 Co1 O1 85.50(9) 2_776 .
O14 Co1 O1 94.50(9) 1_556 .
O12 Co1 O1 89.80(9) 2_666 .
O12 Co1 O1 90.20(9) 1_666 .
O14 Co1 O1 94.50(9) 2_776 2_777
O14 Co1 O1 85.50(9) 1_556 2_777
O12 Co1 O1 90.20(9) 2_666 2_777
O12 Co1 O1 89.80(9) 1_666 2_777
O1 Co1 O1 180.00(10) . 2_777
O13 Co2 O15 95.47(9) 1_666 1_556
O13 Co2 O1 104.11(9) 1_666 .
O15 Co2 O1 99.83(9) 1_556 .
O13 Co2 O2 164.30(9) 1_666 .
O15 Co2 O2 93.22(9) 1_556 .
O1 Co2 O2 61.41(9) . .
O13 Co2 O4 93.61(9) 1_666 .
O15 Co2 O4 96.15(9) 1_556 .
O1 Co2 O4 154.75(9) . .
O2 Co2 O4 98.44(9) . .
O13 Co2 O3 87.77(9) 1_666 .
O15 Co2 O3 156.22(9) 1_556 .
O1 Co2 O3 102.20(9) . .
O2 Co2 O3 89.54(9) . .
O4 Co2 O3 60.10(9) . .
O13 Co2 C44 135.03(10) 1_666 .
O15 Co2 C44 98.09(10) 1_556 .
O1 Co2 C44 31.28(10) . .
O2 Co2 C44 30.14(10) . .
O4 Co2 C44 126.95(10) . .
O3 Co2 C44 96.11(10) . .
O13 Co2 C43 90.47(11) 1_666 .
O15 Co2 C43 126.43(10) 1_556 .
O1 Co2 C43 130.05(10) . .
O2 Co2 C43 94.86(10) . .
O4 Co2 C43 30.29(9) . .
O3 Co2 C43 29.82(9) . .
C44 Co2 C43 114.25(11) . .
O7 Co3 O21 120.69(10) . 1_666
O7 Co3 O20 115.22(10) . 1_556
O21 Co3 O20 115.93(9) 1_666 1_556
O7 Co3 O8 93.76(10) . .
O21 Co3 O8 98.59(10) 1_666 .
O20 Co3 O8 106.65(10) 1_556 .
O23 Co4 O19 91.95(9) . 1_556
O23 Co4 O22 98.74(9) . 1_666
O19 Co4 O22 86.50(9) 1_556 1_666
O23 Co4 O6 85.39(9) . .
O19 Co4 O6 92.86(9) 1_556 .
O22 Co4 O6 175.84(9) 1_666 .
O23 Co4 O5 170.23(10) . .
O19 Co4 O5 91.56(9) 1_556 .
O22 Co4 O5 90.58(9) 1_666 .
O6 Co4 O5 85.33(9) . .
O23 Co4 O4 85.05(9) . .
O19 Co4 O4 173.54(9) 1_556 .
O22 Co4 O4 88.30(9) 1_666 .
O6 Co4 O4 92.61(9) . .
O5 Co4 O4 92.32(9) . .
C40 N1 C41 120.7(3) . .
C40 N1 C42 122.0(3) . .
C41 N1 C42 117.3(3) . .
C37 N2 C38 121.6(3) . .
C37 N2 C39 121.8(3) . .
C38 N2 C39 116.4(3) . .
C1 N3 C3 119.5(3) . .
C1 N3 C2 121.0(3) . .
C3 N3 C2 119.0(3) . .
C44 O1 Co2 89.11(19) . .
C44 O1 Co1 141.2(2) . .
Co2 O1 Co1 105.73(9) . .
C44 O2 Co2 89.90(19) . .
C43 O3 Co2 89.8(2) . .
C43 O4 Co4 121.4(2) . .
C43 O4 Co2 89.6(2) . .
Co4 O4 Co2 147.35(12) . .
C37 O5 Co4 121.8(2) . .
C40 O6 Co4 120.2(2) . .
C4 O7 Co3 134.2(2) . .
C1 O8 Co3 117.7(2) . .
C48 O9 C51 114.9(3) . .
C61 O10 C60 117.6(3) . .
C70 O11 C69 118.4(2) . .
C67 O12 Co1 137.4(2) . 1_444
C67 O13 Co2 126.4(2) . 1_444
C76 O14 Co1 142.2(2) . 1_554
C76 O15 Co2 124.7(2) . 1_554
C8 O16 C11 113.6(3) . .
C22 O17 C21 114.2(3) . .
C30 O18 C29 119.2(2) . .
C36 O19 Co4 170.6(2) . 1_554
C36 O20 Co3 100.07(19) . 1_554
C28 O21 Co3 124.5(2) . 1_444
C28 O22 Co4 139.2(2) . 1_444
C4 O23 Co4 139.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.300(5) .
C1 O8 1.305(4) .
C1 H1 0.9300 .
C2 N3 1.477(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 N3 1.432(4) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 O23 1.242(4) .
C4 O7 1.268(4) .
C4 C5 1.506(4) .
C5 C6 1.372(5) .
C5 C10 1.374(5) .
C6 C7 1.400(5) .
C6 H6 0.9300 .
C7 C8 1.390(5) .
C7 H7 0.9300 .
C8 C9 1.348(5) .
C8 O16 1.381(4) .
C9 C10 1.385(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O16 1.457(4) .
C11 C12 1.569(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C17 1.418(5) .
C12 C13 1.420(4) .
C13 C14 1.458(5) .
C13 C19 1.554(5) .
C14 C15 1.414(5) .
C14 C29 1.501(4) .
C15 C16 1.381(4) .
C15 C20 1.518(5) .
C16 C17 1.401(5) .
C16 C21 1.537(5) .
C17 C18 1.547(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O17 1.446(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O17 1.351(4) .
C22 C23 1.387(5) .
C22 C27 1.391(5) .
C23 C24 1.386(5) .
C23 H23 0.9300 .
C24 C25 1.387(6) .
C24 H24 0.9300 .
C25 C26 1.394(5) .
C25 C28 1.512(4) .
C26 C27 1.379(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O22 1.229(4) .
C28 O21 1.258(4) .
C29 O18 1.445(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O18 1.360(4) .
C30 C35 1.396(5) .
C30 C31 1.402(4) .
C31 C32 1.371(4) .
C31 H31 0.9300 .
C32 C33 1.386(5) .
C32 H32 0.9300 .
C33 C34 1.375(5) .
C33 C36 1.489(4) .
C34 C35 1.372(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 O19 1.234(4) .
C36 O20 1.266(4) .
C37 O5 1.248(4) .
C37 N2 1.303(4) .
C37 H37 0.9300 .
C38 N2 1.435(4) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N2 1.475(4) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 O6 1.261(4) .
C40 N1 1.314(4) .
C40 H40 0.9300 .
C41 N1 1.414(4) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N1 1.450(4) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O3 1.248(4) .
C43 O4 1.265(4) .
C43 Co2 2.509(4) .
C43 H43 0.9300 .
C44 O2 1.242(4) .
C44 O1 1.284(4) .
C44 C45 1.475(5) .
C44 Co2 2.473(3) .
C45 C50 1.383(5) .
C45 C46 1.391(5) .
C46 C47 1.392(5) .
C46 H46 0.9300 .
C47 C48 1.380(5) .
C47 H47 0.9300 .
C48 O9 1.376(4) .
C48 C49 1.389(5) .
C49 C50 1.384(5) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 O9 1.444(4) .
C51 C52 1.515(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C57 1.403(4) .
C52 C53 1.412(5) .
C53 C54 1.389(5) .
C53 C59 1.507(4) .
C54 C55 1.394(4) .
C54 C60 1.522(5) .
C55 C56 1.408(5) .
C55 C68 1.513(5) .
C56 C57 1.385(5) .
C56 C69 1.521(4) .
C57 C58 1.515(4) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 O10 1.441(4) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.347(5) .
C61 O10 1.375(4) .
C61 C66 1.383(5) .
C62 C63 1.402(4) .
C62 H62 0.9300 .
C63 C64 1.371(5) .
C63 H63 0.9300 .
C64 C65 1.397(5) .
C64 C67 1.493(4) .
C65 C66 1.382(4) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 O12 1.261(4) .
C67 O13 1.261(4) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 O11 1.425(4) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.358(5) .
C70 O11 1.371(4) .
C70 C73 1.403(5) .
C71 C72 1.376(4) .
C71 H71 0.9300 .
C72 C75 1.413(5) .
C72 H72 0.9300 .
C73 C74 1.396(4) .
C73 H73 0.9300 .
C74 C75 1.363(5) .
C74 H74 0.9300 .
C75 C76 1.486(4) .
C76 O14 1.227(4) .
C76 O15 1.265(4) .
Co1 O14 2.062(2) 2_776
Co1 O14 2.062(2) 1_556
Co1 O12 2.065(2) 2_666
Co1 O12 2.065(2) 1_666
Co1 O1 2.160(2) .
Co1 O1 2.160(2) 2_777
Co2 O13 2.008(2) 1_666
Co2 O15 2.026(2) 1_556
Co2 O1 2.134(2) .
Co2 O2 2.141(2) .
Co2 O4 2.176(2) .
Co2 O3 2.182(2) .
Co3 O7 1.909(2) .
Co3 O21 1.925(2) 1_666
Co3 O20 1.998(2) 1_556
Co3 O8 2.012(2) .
Co4 O23 2.066(2) .
Co4 O19 2.066(2) 1_556
Co4 O22 2.079(3) 1_666
Co4 O6 2.083(2) .
Co4 O5 2.102(2) .
Co4 O4 2.127(2) .
O12 Co1 2.065(2) 1_444
O13 Co2 2.008(2) 1_444
O14 Co1 2.062(2) 1_554
O15 Co2 2.026(2) 1_554
O19 Co4 2.066(2) 1_554
O20 Co3 1.998(2) 1_554
O21 Co3 1.925(2) 1_444
O22 Co4 2.079(2) 1_444
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
O23 C4 C5 C6 -11.6(5) . .
O7 C4 C5 C6 168.8(3) . .
O23 C4 C5 C10 172.2(3) . .
O7 C4 C5 C10 -7.3(4) . .
C10 C5 C6 C7 -2.4(5) . .
C4 C5 C6 C7 -178.6(3) . .
C5 C6 C7 C8 0.1(5) . .
C6 C7 C8 C9 2.2(5) . .
C6 C7 C8 O16 -178.3(3) . .
O16 C8 C9 C10 178.5(3) . .
C7 C8 C9 C10 -2.0(5) . .
C6 C5 C10 C9 2.6(5) . .
C4 C5 C10 C9 178.8(3) . .
C8 C9 C10 C5 -0.4(5) . .
O16 C11 C12 C17 -71.9(4) . .
O16 C11 C12 C13 102.0(3) . .
C17 C12 C13 C14 -13.8(5) . .
C11 C12 C13 C14 172.7(3) . .
C17 C12 C13 C19 -174.6(3) . .
C11 C12 C13 C19 11.8(5) . .
C12 C13 C14 C15 10.2(5) . .
C19 C13 C14 C15 174.2(3) . .
C12 C13 C14 C29 -173.7(3) . .
C19 C13 C14 C29 -9.7(5) . .
C13 C14 C15 C16 -1.0(5) . .
C29 C14 C15 C16 -177.2(3) . .
C13 C14 C15 C20 -179.1(3) . .
C29 C14 C15 C20 4.7(5) . .
C14 C15 C16 C17 -5.6(5) . .
C20 C15 C16 C17 172.5(3) . .
C14 C15 C16 C21 175.8(3) . .
C20 C15 C16 C21 -6.0(5) . .
C15 C16 C17 C12 2.3(5) . .
C21 C16 C17 C12 -179.2(3) . .
C15 C16 C17 C18 -177.3(3) . .
C21 C16 C17 C18 1.2(5) . .
C13 C12 C17 C16 8.2(5) . .
C11 C12 C17 C16 -178.2(3) . .
C13 C12 C17 C18 -172.3(3) . .
C11 C12 C17 C18 1.3(5) . .
C15 C16 C21 O17 91.1(4) . .
C17 C16 C21 O17 -87.5(4) . .
O17 C22 C23 C24 -179.3(4) . .
C27 C22 C23 C24 -0.3(6) . .
C22 C23 C24 C25 -0.2(7) . .
C23 C24 C25 C26 0.6(6) . .
C23 C24 C25 C28 179.9(4) . .
C24 C25 C26 C27 -0.4(6) . .
C28 C25 C26 C27 -179.8(4) . .
C25 C26 C27 C22 -0.1(6) . .
O17 C22 C27 C26 179.3(4) . .
C23 C22 C27 C26 0.5(6) . .
C24 C25 C28 O22 -161.2(4) . .
C26 C25 C28 O22 18.2(6) . .
C24 C25 C28 O21 20.2(6) . .
C26 C25 C28 O21 -160.5(4) . .
C15 C14 C29 O18 -82.8(4) . .
C13 C14 C29 O18 100.9(3) . .
O18 C30 C31 C32 178.1(3) . .
C35 C30 C31 C32 -1.0(5) . .
C30 C31 C32 C33 -1.1(5) . .
C31 C32 C33 C34 1.9(5) . .
C31 C32 C33 C36 -173.5(3) . .
C32 C33 C34 C35 -0.5(5) . .
C36 C33 C34 C35 174.9(3) . .
C33 C34 C35 C30 -1.6(5) . .
O18 C30 C35 C34 -176.9(3) . .
C31 C30 C35 C34 2.3(5) . .
C34 C33 C36 O19 179.8(3) . .
C32 C33 C36 O19 -4.8(5) . .
C34 C33 C36 O20 -4.4(5) . .
C32 C33 C36 O20 171.0(3) . .
O2 C44 C45 C50 -175.9(3) . .
O1 C44 C45 C50 0.1(5) . .
Co2 C44 C45 C50 -81(3) . .
O2 C44 C45 C46 4.8(5) . .
O1 C44 C45 C46 -179.2(3) . .
Co2 C44 C45 C46 99(3) . .
C50 C45 C46 C47 1.5(5) . .
C44 C45 C46 C47 -179.1(3) . .
C45 C46 C47 C48 -2.4(5) . .
C46 C47 C48 O9 -177.6(3) . .
C46 C47 C48 C49 2.5(5) . .
O9 C48 C49 C50 178.4(3) . .
C47 C48 C49 C50 -1.8(5) . .
C46 C45 C50 C49 -0.7(5) . .
C44 C45 C50 C49 180.0(3) . .
C48 C49 C50 C45 0.8(5) . .
O9 C51 C52 C57 81.9(4) . .
O9 C51 C52 C53 -103.3(3) . .
C57 C52 C53 C54 5.5(5) . .
C51 C52 C53 C54 -169.4(3) . .
C57 C52 C53 C59 -176.7(3) . .
C51 C52 C53 C59 8.4(5) . .
C52 C53 C54 C55 -0.2(5) . .
C59 C53 C54 C55 -177.9(3) . .
C52 C53 C54 C60 -178.4(3) . .
C59 C53 C54 C60 3.9(5) . .
C53 C54 C55 C56 -4.7(5) . .
C60 C54 C55 C56 173.6(3) . .
C53 C54 C55 C68 173.0(3) . .
C60 C54 C55 C68 -8.7(5) . .
C54 C55 C56 C57 4.4(5) . .
C68 C55 C56 C57 -173.2(3) . .
C54 C55 C56 C69 -177.0(3) . .
C68 C55 C56 C69 5.4(5) . .
C55 C56 C57 C52 0.8(5) . .
C69 C56 C57 C52 -177.8(3) . .
C55 C56 C57 C58 177.5(3) . .
C69 C56 C57 C58 -1.1(5) . .
C53 C52 C57 C56 -5.7(5) . .
C51 C52 C57 C56 168.9(3) . .
C53 C52 C57 C58 177.5(3) . .
C51 C52 C57 C58 -7.8(5) . .
C53 C54 C60 O10 -86.2(4) . .
C55 C54 C60 O10 95.5(4) . .
O10 C61 C62 C63 177.1(3) . .
C66 C61 C62 C63 -5.2(6) . .
C61 C62 C63 C64 2.9(6) . .
C62 C63 C64 C65 0.7(6) . .
C62 C63 C64 C67 -176.7(3) . .
C63 C64 C65 C66 -2.1(6) . .
C67 C64 C65 C66 175.3(3) . .
C64 C65 C66 C61 0.0(6) . .
C62 C61 C66 C65 3.8(6) . .
O10 C61 C66 C65 -178.3(4) . .
C63 C64 C67 O12 15.4(5) . .
C65 C64 C67 O12 -161.9(3) . .
C63 C64 C67 O13 -163.5(3) . .
C65 C64 C67 O13 19.2(5) . .
C57 C56 C69 O11 93.5(4) . .
C55 C56 C69 O11 -85.2(4) . .
O11 C70 C71 C72 -176.0(3) . .
C73 C70 C71 C72 1.2(5) . .
C70 C71 C72 C75 -0.6(5) . .
C71 C70 C73 C74 -0.7(5) . .
O11 C70 C73 C74 176.3(3) . .
C70 C73 C74 C75 -0.4(5) . .
C73 C74 C75 C72 0.9(5) . .
C73 C74 C75 C76 -176.5(3) . .
C71 C72 C75 C74 -0.5(5) . .
C71 C72 C75 C76 176.9(3) . .
C74 C75 C76 O14 -1.0(5) . .
C72 C75 C76 O14 -178.4(3) . .
C74 C75 C76 O15 175.5(3) . .
C72 C75 C76 O15 -1.9(5) . .
O2 C44 Co2 O13 171.40(17) . 1_666
O1 C44 Co2 O13 -10.5(3) . 1_666
C45 C44 Co2 O13 74(3) . 1_666
O2 C44 Co2 O15 -82.43(19) . 1_556
O1 C44 Co2 O15 95.64(18) . 1_556
C45 C44 Co2 O15 -180(100) . 1_556
O2 C44 Co2 O1 -178.1(3) . .
C45 C44 Co2 O1 84(3) . .
O1 C44 Co2 O2 178.1(3) . .
C45 C44 Co2 O2 -98(3) . .
O2 C44 Co2 O4 21.6(2) . .
O1 C44 Co2 O4 -160.34(16) . .
C45 C44 Co2 O4 -76(3) . .
O2 C44 Co2 O3 78.43(19) . .
O1 C44 Co2 O3 -103.49(18) . .
C45 C44 Co2 O3 -19(3) . .
O2 C44 Co2 C43 53.8(2) . .
O1 C44 Co2 C43 -128.15(18) . .
C45 C44 Co2 C43 -44(3) . .
O3 C43 Co2 O13 -84.69(19) . 1_666
O4 C43 Co2 O13 96.37(19) . 1_666
O3 C43 Co2 O15 178.16(17) . 1_556
O4 C43 Co2 O15 -0.8(2) . 1_556
O3 C43 Co2 O1 24.3(2) . .
O4 C43 Co2 O1 -154.64(16) . .
O3 C43 Co2 O2 80.52(19) . .
O4 C43 Co2 O2 -98.42(18) . .
O3 C43 Co2 O4 178.9(3) . .
O4 C43 Co2 O3 -178.9(3) . .
O3 C43 Co2 C44 56.5(2) . .
O4 C43 Co2 C44 -122.40(18) . .
O6 C40 N1 C41 178.8(3) . .
O6 C40 N1 C42 -0.7(5) . .
O5 C37 N2 C38 -178.3(3) . .
O5 C37 N2 C39 -3.1(5) . .
O8 C1 N3 C3 -6.7(5) . .
O8 C1 N3 C2 -178.3(3) . .
O2 C44 O1 Co2 1.9(3) . .
C45 C44 O1 Co2 -174.1(3) . .
O2 C44 O1 Co1 -112.5(4) . .
C45 C44 O1 Co1 71.4(4) . .
Co2 C44 O1 Co1 -114.4(3) . .
O13 Co2 O1 C44 172.35(18) 1_666 .
O15 Co2 O1 C44 -89.41(19) 1_556 .
O2 Co2 O1 C44 -1.10(17) . .
O4 Co2 O1 C44 39.1(3) . .
O3 Co2 O1 C44 81.59(19) . .
C43 Co2 O1 C44 69.5(2) . .
O13 Co2 O1 Co1 -43.98(11) 1_666 .
O15 Co2 O1 Co1 54.26(10) 1_556 .
O2 Co2 O1 Co1 142.57(12) . .
O4 Co2 O1 Co1 -177.26(15) . .
O3 Co2 O1 Co1 -134.74(9) . .
C44 Co2 O1 Co1 143.7(2) . .
C43 Co2 O1 Co1 -146.83(11) . .
O14 Co1 O1 C44 -111.4(3) 2_776 .
O14 Co1 O1 C44 68.6(3) 1_556 .
O12 Co1 O1 C44 -19.3(3) 2_666 .
O12 Co1 O1 C44 160.7(3) 1_666 .
O1 Co1 O1 C44 76(29) 2_777 .
O14 Co1 O1 Co2 139.68(10) 2_776 .
O14 Co1 O1 Co2 -40.32(10) 1_556 .
O12 Co1 O1 Co2 -128.27(10) 2_666 .
O12 Co1 O1 Co2 51.73(10) 1_666 .
O1 Co1 O1 Co2 -33(29) 2_777 .
O1 C44 O2 Co2 -1.9(3) . .
C45 C44 O2 Co2 174.1(3) . .
O13 Co2 O2 C44 -23.0(4) 1_666 .
O15 Co2 O2 C44 100.58(19) 1_556 .
O1 Co2 O2 C44 1.14(18) . .
O4 Co2 O2 C44 -162.71(19) . .
O3 Co2 O2 C44 -103.05(19) . .
C43 Co2 O2 C44 -132.4(2) . .
O4 C43 O3 Co2 1.1(3) . .
O13 Co2 O3 C43 94.8(2) 1_666 .
O15 Co2 O3 C43 -3.7(3) 1_556 .
O1 Co2 O3 C43 -161.20(19) . .
O2 Co2 O3 C43 -100.6(2) . .
O4 Co2 O3 C43 -0.62(18) . .
C44 Co2 O3 C43 -130.1(2) . .
O3 C43 O4 Co4 168.1(2) . .
Co2 C43 O4 Co4 169.1(2) . .
O3 C43 O4 Co2 -1.1(3) . .
O23 Co4 O4 C43 -63.8(2) . .
O19 Co4 O4 C43 -1.2(9) 1_556 .
O22 Co4 O4 C43 35.2(2) 1_666 .
O6 Co4 O4 C43 -148.9(2) . .
O5 Co4 O4 C43 125.7(2) . .
O23 Co4 O4 Co2 95.8(2) . .
O19 Co4 O4 Co2 158.3(7) 1_556 .
O22 Co4 O4 Co2 -165.3(2) 1_666 .
O6 Co4 O4 Co2 10.7(2) . .
O5 Co4 O4 Co2 -74.8(2) . .
O13 Co2 O4 C43 -84.73(19) 1_666 .
O15 Co2 O4 C43 179.37(19) 1_556 .
O1 Co2 O4 C43 50.2(3) . .
O2 Co2 O4 C43 85.18(19) . .
O3 Co2 O4 C43 0.61(18) . .
C44 Co2 O4 C43 74.4(2) . .
O13 Co2 O4 Co4 112.6(2) 1_666 .
O15 Co2 O4 Co4 16.7(2) 1_556 .
O1 Co2 O4 Co4 -112.4(2) . .
O2 Co2 O4 Co4 -77.5(2) . .
O3 Co2 O4 Co4 -162.0(2) . .
C44 Co2 O4 Co4 -88.2(2) . .
C43 Co2 O4 Co4 -162.6(3) . .
N2 C37 O5 Co4 165.6(3) . .
O23 Co4 O5 C37 -62.6(6) . .
O19 Co4 O5 C37 -173.6(3) 1_556 .
O22 Co4 O5 C37 99.8(3) 1_666 .
O6 Co4 O5 C37 -80.9(3) . .
O4 Co4 O5 C37 11.5(3) . .
N1 C40 O6 Co4 168.3(3) . .
O23 Co4 O6 C40 -45.8(2) . .
O19 Co4 O6 C40 -137.5(2) 1_556 .
O22 Co4 O6 C40 141.6(12) 1_666 .
O5 Co4 O6 C40 131.2(2) . .
O4 Co4 O6 C40 39.0(2) . .
O23 C4 O7 Co3 16.8(5) . .
C5 C4 O7 Co3 -163.7(2) . .
O21 Co3 O7 C4 -73.5(3) 1_666 .
O20 Co3 O7 C4 73.8(3) 1_556 .
O8 Co3 O7 C4 -175.8(3) . .
N3 C1 O8 Co3 -164.5(3) . .
O7 Co3 O8 C1 41.0(2) . .
O21 Co3 O8 C1 -80.8(2) 1_666 .
O20 Co3 O8 C1 158.7(2) 1_556 .
C47 C48 O9 C51 -14.1(5) . .
C49 C48 O9 C51 165.7(3) . .
C52 C51 O9 C48 172.2(3) . .
C62 C61 O10 C60 -4.6(5) . .
C66 C61 O10 C60 177.5(3) . .
C54 C60 O10 C61 -157.7(3) . .
C71 C70 O11 C69 173.0(3) . .
C73 C70 O11 C69 -4.0(5) . .
C56 C69 O11 C70 174.2(3) . .
O13 C67 O12 Co1 7.4(5) . 1_444
C64 C67 O12 Co1 -171.4(2) . 1_444
O12 C67 O13 Co2 19.2(5) . 1_444
C64 C67 O13 Co2 -161.9(2) . 1_444
O15 C76 O14 Co1 -3.9(6) . 1_554
C75 C76 O14 Co1 172.2(2) . 1_554
O14 C76 O15 Co2 22.8(5) . 1_554
C75 C76 O15 Co2 -153.5(2) . 1_554
C9 C8 O16 C11 -9.5(4) . .
C7 C8 O16 C11 170.9(3) . .
C12 C11 O16 C8 -165.5(2) . .
C23 C22 O17 C21 170.1(3) . .
C27 C22 O17 C21 -8.7(5) . .
C16 C21 O17 C22 -163.9(3) . .
C35 C30 O18 C29 -178.2(3) . .
C31 C30 O18 C29 2.7(5) . .
C14 C29 O18 C30 171.6(3) . .
O20 C36 O19 Co4 127.1(13) . 1_554
C33 C36 O19 Co4 -57.2(15) . 1_554
O19 C36 O20 Co3 8.8(4) . 1_554
C33 C36 O20 Co3 -167.0(3) . 1_554
O22 C28 O21 Co3 -3.5(6) . 1_444
C25 C28 O21 Co3 174.9(2) . 1_444
O21 C28 O22 Co4 35.7(7) . 1_444
C25 C28 O22 Co4 -142.7(3) . 1_444
O7 C4 O23 Co4 -14.7(6) . .
C5 C4 O23 Co4 165.8(2) . .
O19 Co4 O23 C4 -26.5(3) 1_556 .
O22 Co4 O23 C4 60.3(3) 1_666 .
O6 Co4 O23 C4 -119.2(3) . .
O5 Co4 O23 C4 -137.5(5) . .
O4 Co4 O23 C4 147.8(3) . .
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 0.087 0.000 0.500 707 50 ' '
2 0.500 1.000 1.000 418 23 ' '
