#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013509.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_7013509
loop_
_publ_author_name
'Guillem Aromí'
'Andrei S. Batsanov'
'Paul Christian'
'Madeleine Helliwell'
'Olivier Roubeau'
'Grigore A. Timco'
'Richard E. P. Winpenny'
_publ_section_title
;
 Synthesis, structure and magnetic properties of
 hydroxyquinaldine-bridged cobalt and nickel cubanes
;
_journal_issue                   23
_journal_name_full               'Dalton Trans.'
_journal_page_first              4466
_journal_page_last               4471
_journal_paper_doi               10.1039/b309325e
_journal_year                    2003
_chemical_formula_moiety         'C60 H68 N4 O12 Co4,0.5(C3 H6 O)'
_chemical_formula_sum            'C61.5 H71 Co4 N4 O12.5'
_chemical_formula_weight         1301.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.798(5)
_cell_length_b                   13.933(4)
_cell_length_c                   27.648(7)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      10.06
_cell_volume                     6008(3)
_computing_cell_refinement       'SMART version 5.060 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.060 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            72017
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.6690
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker,2001), R(int)=0.132 before correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         15916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0191P)²+8.2604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                12671
_reflns_number_total             15916
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b309325e.txt
_cod_data_source_block           02asb011
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.359158(18) 0.35051(2) 0.400406(10) 0.01559(6) Uani 1 1 d . . .
Co2 Co 0.191213(18) 0.35270(2) 0.323633(10) 0.01634(6) Uani 1 1 d . . .
Co3 Co 0.179979(19) 0.23556(2) 0.417456(11) 0.01864(7) Uani 1 1 d . . .
Co4 Co 0.306606(19) 0.15220(2) 0.354042(11) 0.01927(7) Uani 1 1 d . . .
O1 O 0.22860(9) 0.37545(10) 0.40024(5) 0.0171(3) Uani 1 1 d . . .
O2 O 0.17721(9) 0.20815(11) 0.34019(5) 0.0193(3) Uani 1 1 d . . .
O3 O 0.31180(9) 0.21475(10) 0.42489(5) 0.0171(3) Uani 1 1 d . . .
O4 O 0.32039(9) 0.29234(11) 0.32824(5) 0.0173(3) Uani 1 1 d . . .
O5 O 0.35837(10) 0.48731(11) 0.36920(5) 0.0195(3) Uani 1 1 d . . .
O6 O 0.23565(10) 0.48509(11) 0.31442(5) 0.0202(3) Uani 1 1 d . . .
O7 O 0.06264(10) 0.36808(11) 0.33314(6) 0.0219(3) Uani 1 1 d . . .
O8 O 0.05823(10) 0.27905(12) 0.40099(6) 0.0251(3) Uani 1 1 d . . .
O9 O 0.17284(11) 0.08927(12) 0.42792(6) 0.0273(4) Uani 1 1 d . . .
O10 O 0.26997(11) 0.03026(12) 0.38407(6) 0.0284(4) Uani 1 1 d . . .
O11 O 0.43937(10) 0.14786(11) 0.36707(6) 0.0216(3) Uani 1 1 d . . .
O12 O 0.47601(9) 0.29552(11) 0.39675(5) 0.0197(3) Uani 1 1 d . . .
N1 N 0.36140(12) 0.41202(13) 0.47192(6) 0.0205(4) Uani 1 1 d . . .
N2 N 0.14318(12) 0.29757(13) 0.25212(7) 0.0198(4) Uani 1 1 d . . .
N3 N 0.21633(12) 0.25126(14) 0.49537(7) 0.0225(4) Uani 1 1 d . . .
N4 N 0.32005(12) 0.12386(14) 0.27960(7) 0.0244(4) Uani 1 1 d . . .
C1 C 0.30077(14) 0.52663(15) 0.33837(7) 0.0184(4) Uani 1 1 d . . .
C2 C 0.31050(15) 0.63344(15) 0.32658(8) 0.0219(4) Uani 1 1 d . . .
C3 C 0.37914(17) 0.68091(18) 0.36428(10) 0.0313(5) Uani 1 1 d . . .
H3A H 0.3621(7) 0.6774(12) 0.3967(6) 0.047(5) Uiso 1 1 d R . .
H3B H 0.3855(9) 0.7481(12) 0.3554(4) 0.047(5) Uiso 1 1 d R . .
H3C H 0.4337(10) 0.6476(10) 0.3648(5) 0.047(5) Uiso 1 1 d R . .
C4 C 0.3366(2) 0.6395(2) 0.27548(10) 0.0385(7) Uani 1 1 d . . .
H4A H 0.2920(10) 0.6102(14) 0.2516(5) 0.050(6) Uiso 1 1 d R . .
H4B H 0.3906(12) 0.6057(14) 0.2754(2) 0.050(6) Uiso 1 1 d R . .
H4C H 0.3434(13) 0.7067(12) 0.2669(4) 0.050(6) Uiso 1 1 d R . .
C5 C 0.22417(17) 0.68410(18) 0.32649(11) 0.0330(6) Uani 1 1 d . . .
H5A H 0.1817(8) 0.6576(10) 0.3006(6) 0.040(5) Uiso 1 1 d R . .
H5B H 0.2307(3) 0.7524(12) 0.3209(7) 0.040(5) Uiso 1 1 d R . .
H5C H 0.2053(7) 0.6744(11) 0.3580(6) 0.040(5) Uiso 1 1 d R . .
C6 C 0.02348(14) 0.32273(16) 0.36264(8) 0.0224(4) Uani 1 1 d . . .
C7 C -0.07525(15) 0.3229(2) 0.35215(10) 0.0310(5) Uani 1 1 d . . .
C8 C -0.11195(18) 0.2510(3) 0.38499(13) 0.0503(9) Uani 1 1 d . . .
H8A H -0.0929(12) 0.2686(10) 0.4201(7) 0.064(6) Uiso 1 1 d R . .
H8B H -0.0912(12) 0.1851(13) 0.3789(6) 0.064(6) Uiso 1 1 d R . .
H8C H -0.1760(12) 0.2525(12) 0.3776(6) 0.064(6) Uiso 1 1 d R . .
C9 C -0.1062(2) 0.4236(2) 0.36184(13) 0.0497(8) Uani 1 1 d . . .
H9A H -0.0851(12) 0.4416(7) 0.3959(7) 0.053(6) Uiso 1 1 d R . .
H9B H -0.1691(11) 0.4250(4) 0.3560(7) 0.053(6) Uiso 1 1 d R . .
H9C H -0.0843(12) 0.4691(9) 0.3398(7) 0.053(6) Uiso 1 1 d R . .
C10 C -0.10377(18) 0.2960(3) 0.29795(12) 0.0466(8) Uani 1 1 d . . .
H10A H -0.1672(11) 0.2929(14) 0.2908(3) 0.051(6) Uiso 1 1 d R . .
H10B H -0.0795(11) 0.2327(13) 0.2915(2) 0.051(6) Uiso 1 1 d R . .
H10C H -0.0829(12) 0.3450(11) 0.2767(4) 0.051(6) Uiso 1 1 d R . .
C11 C 0.50047(16) 0.35633(19) 0.51324(9) 0.0298(5) Uani 1 1 d . . .
H11A H 0.5079(6) 0.3384(11) 0.4801(5) 0.037(5) Uiso 1 1 d R . .
H11B H 0.4956(5) 0.2984(11) 0.5324(6) 0.037(5) Uiso 1 1 d R . .
H11C H 0.5503(8) 0.3930(8) 0.5284(6) 0.037(5) Uiso 1 1 d R . .
C12 C 0.42121(16) 0.41563(17) 0.51150(8) 0.0245(5) Uani 1 1 d . . .
C13 C 0.4111(2) 0.4745(2) 0.55226(9) 0.0379(6) Uani 1 1 d . . .
H13 H 0.4540 0.4744 0.5806 0.045 Uiso 1 1 d R . .
C14 C 0.3405(2) 0.5308(2) 0.55061(10) 0.0412(7) Uani 1 1 d . . .
H14 H 0.3347 0.5710 0.5777 0.049 Uiso 1 1 d R . .
C15 C 0.1997(2) 0.5868(2) 0.50300(12) 0.0452(8) Uani 1 1 d . . .
H15 H 0.1914 0.6311 0.5279 0.054 Uiso 1 1 d R . .
C16 C 0.13927(19) 0.5773(2) 0.46164(12) 0.0414(7) Uani 1 1 d . . .
H16 H 0.0913 0.6194 0.4569 0.050 Uiso 1 1 d R . .
C17 C 0.14726(16) 0.50715(18) 0.42583(10) 0.0289(5) Uani 1 1 d . . .
H17 H 0.1032 0.4998 0.3983 0.035 Uiso 1 1 d R . .
C18 C 0.21913(15) 0.44880(16) 0.43083(8) 0.0214(4) Uani 1 1 d . . .
C19 C 0.28675(15) 0.46430(16) 0.47103(8) 0.0232(5) Uani 1 1 d . . .
C20 C 0.27471(19) 0.52920(19) 0.50867(10) 0.0340(6) Uani 1 1 d . . .
C21 C 0.18039(17) 0.43006(19) 0.20210(9) 0.0295(5) Uani 1 1 d . . .
H21A H 0.1736(12) 0.4738(11) 0.2262(7) 0.061(6) Uiso 1 1 d R . .
H21B H 0.1607(10) 0.4568(10) 0.1719(7) 0.061(6) Uiso 1 1 d R . .
H21C H 0.2378(12) 0.4161(4) 0.2041(8) 0.061(6) Uiso 1 1 d R . .
C22 C 0.13108(15) 0.34042(17) 0.20861(8) 0.0235(5) Uani 1 1 d . . .
C23 C 0.07339(16) 0.3015(2) 0.16844(9) 0.0297(5) Uani 1 1 d . . .
H23 H 0.0652 0.3332 0.1376 0.036 Uiso 1 1 d R . .
C24 C 0.03024(16) 0.2185(2) 0.17413(9) 0.0304(5) Uani 1 1 d . . .
H24 H -0.0093 0.1939 0.1475 0.037 Uiso 1 1 d R . .
C25 C 0.00394(16) 0.08122(19) 0.22806(10) 0.0312(5) Uani 1 1 d . . .
H25 H -0.0349 0.0516 0.2027 0.037 Uiso 1 1 d R . .
C26 C 0.02090(16) 0.03937(19) 0.27307(10) 0.0328(6) Uani 1 1 d . . .
H26 H -0.0059 -0.0197 0.2786 0.039 Uiso 1 1 d R . .
C27 C 0.07770(15) 0.08185(17) 0.31201(9) 0.0275(5) Uani 1 1 d . . .
H27 H 0.0873 0.0518 0.3432 0.033 Uiso 1 1 d R . .
C28 C 0.11956(14) 0.16643(16) 0.30490(8) 0.0209(4) Uani 1 1 d . . .
C29 C 0.10242(14) 0.21214(16) 0.25792(8) 0.0206(4) Uani 1 1 d . . .
C30 C 0.04414(14) 0.16902(18) 0.21936(9) 0.0254(5) Uani 1 1 d . . .
C31 C 0.09031(18) 0.3329(2) 0.51605(10) 0.0397(7) Uani 1 1 d . . .
H31A H 0.0673(10) 0.3175(15) 0.4842(8) 0.076(8) Uiso 1 1 d R . .
H31B H 0.0990(4) 0.3984(14) 0.5185(9) 0.076(8) Uiso 1 1 d R . .
H31C H 0.0525(10) 0.3146(14) 0.5367(7) 0.076(8) Uiso 1 1 d R . .
C32 C 0.17402(16) 0.28153(19) 0.53029(9) 0.0291(5) Uani 1 1 d . . .
C33 C 0.20582(18) 0.2649(2) 0.58057(10) 0.0375(6) Uani 1 1 d . . .
H33 H 0.1755 0.2894 0.6049 0.045 Uiso 1 1 d R . .
C34 C 0.27901(18) 0.2134(2) 0.59416(9) 0.0358(6) Uani 1 1 d . . .
H34 H 0.2984 0.1998 0.6278 0.043 Uiso 1 1 d R . .
C35 C 0.40288(17) 0.12593(18) 0.56808(9) 0.0301(5) Uani 1 1 d . . .
H35 H 0.4251 0.1085 0.6009 0.036 Uiso 1 1 d R . .
C36 C 0.44453(17) 0.09850(17) 0.53061(9) 0.0285(5) Uani 1 1 d . . .
H36 H 0.4948 0.0603 0.5376 0.034 Uiso 1 1 d R . .
C37 C 0.41473(15) 0.12607(16) 0.48150(8) 0.0235(5) Uani 1 1 d . . .
H37 H 0.4454 0.1070 0.4562 0.028 Uiso 1 1 d R . .
C38 C 0.34115(14) 0.18060(15) 0.47028(8) 0.0186(4) Uani 1 1 d . . .
C39 C 0.29366(14) 0.20482(16) 0.50851(8) 0.0208(4) Uani 1 1 d . . .
C40 C 0.32632(16) 0.18011(18) 0.55772(8) 0.0262(5) Uani 1 1 d . . .
C41 C 0.31620(17) 0.04133(19) 0.25541(10) 0.0325(6) Uani 1 1 d . . .
C42 C 0.2767(2) -0.0434(2) 0.27587(13) 0.0486(8) Uani 1 1 d . . .
H42A H 0.2957(16) -0.0473(13) 0.3084(8) 0.095(9) Uiso 1 1 d R . .
H42B H 0.2904(16) -0.0979(13) 0.2612(9) 0.095(9) Uiso 1 1 d R . .
H42C H 0.2191(14) -0.0368(11) 0.2708(10) 0.095(9) Uiso 1 1 d R . .
C43 C 0.3501(2) 0.0332(2) 0.21071(11) 0.0449(7) Uani 1 1 d . . .
H43 H 0.3445 -0.0257 0.1932 0.054 Uiso 1 1 d R . .
C44 C 0.3895(2) 0.1086(2) 0.19293(10) 0.0425(7) Uani 1 1 d . . .
H44 H 0.4131 0.1017 0.1636 0.051 Uiso 1 1 d R . .
C45 C 0.43867(17) 0.2794(2) 0.20346(9) 0.0327(6) Uani 1 1 d . . .
H45 H 0.4647 0.2766 0.1748 0.039 Uiso 1 1 d R . .
C46 C 0.44248(16) 0.36200(19) 0.23041(9) 0.0292(5) Uani 1 1 d . . .
H46 H 0.4720 0.4162 0.2206 0.035 Uiso 1 1 d R . .
C47 C 0.40323(15) 0.36753(17) 0.27313(8) 0.0229(4) Uani 1 1 d . . .
H47 H 0.4062 0.4258 0.2912 0.027 Uiso 1 1 d R . .
C48 C 0.36029(14) 0.29052(16) 0.28861(7) 0.0191(4) Uani 1 1 d . . .
C49 C 0.35813(14) 0.20231(17) 0.26155(8) 0.0226(4) Uani 1 1 d . . .
C50 C 0.39599(16) 0.1978(2) 0.21833(9) 0.0295(5) Uani 1 1 d . . .
C51 C 0.22079(17) 0.02355(17) 0.41586(9) 0.0286(5) Uani 1 1 d . . .
C52 C 0.2150(2) -0.07439(18) 0.44075(10) 0.0395(7) Uani 1 1 d . . .
C53 C 0.2044(3) -0.0591(2) 0.49418(12) 0.0616(11) Uani 1 1 d . . .
H53A H 0.2541(12) -0.0262(16) 0.5112(4) 0.068(7) Uiso 1 1 d R . .
H53B H 0.1985(15) -0.1203(12) 0.5095(4) 0.068(7) Uiso 1 1 d R . .
H53C H 0.1539(13) -0.0208(16) 0.49548(13) 0.068(7) Uiso 1 1 d R . .
C54 C 0.1355(3) -0.1250(2) 0.41257(13) 0.0574(10) Uani 1 1 d . . .
H54A H 0.1295(9) -0.1890(14) 0.4270(6) 0.059(6) Uiso 1 1 d R . .
H54B H 0.1421(7) -0.1321(14) 0.3778(7) 0.059(6) Uiso 1 1 d R . .
H54C H 0.0838(10) -0.0864(11) 0.4148(7) 0.059(6) Uiso 1 1 d R . .
C55 C 0.2946(3) -0.1342(2) 0.43850(14) 0.0622(11) Uani 1 1 d . . .
H55A H 0.3434(10) -0.1013(10) 0.4541(8) 0.060(6) Uiso 1 1 d R . .
H55B H 0.2996(8) -0.1448(14) 0.4055(7) 0.060(6) Uiso 1 1 d R . .
H55C H 0.2901(7) -0.1935(13) 0.4541(8) 0.060(6) Uiso 1 1 d R . .
C56 C 0.49215(14) 0.21467(16) 0.37830(7) 0.0186(4) Uani 1 1 d . . .
C57 C 0.58539(14) 0.19804(17) 0.37074(8) 0.0229(4) Uani 1 1 d . . .
C58 C 0.61240(16) 0.28133(19) 0.34024(9) 0.0283(5) Uani 1 1 d . . .
H58A H 0.6719(10) 0.2739(7) 0.3368(5) 0.032(4) Uiso 1 1 d R . .
H58B H 0.6048(10) 0.3412(10) 0.3566(4) 0.032(4) Uiso 1 1 d R . .
H58C H 0.5775(9) 0.2814(7) 0.3082(5) 0.032(4) Uiso 1 1 d R . .
C59 C 0.64123(16) 0.1957(2) 0.42162(10) 0.0377(7) Uani 1 1 d . . .
H59A H 0.7003(10) 0.1863(14) 0.41810(11) 0.044(5) Uiso 1 1 d R . .
H59B H 0.6229(9) 0.1439(12) 0.4405(4) 0.044(5) Uiso 1 1 d R . .
H59C H 0.6354(10) 0.2556(12) 0.4381(4) 0.044(5) Uiso 1 1 d R . .
C60 C 0.59407(19) 0.1033(2) 0.34402(11) 0.0394(7) Uani 1 1 d . . .
H60A H 0.6553(11) 0.0942(7) 0.3397(7) 0.051(6) Uiso 1 1 d R . .
H60B H 0.5568(12) 0.1047(6) 0.3112(7) 0.051(6) Uiso 1 1 d R . .
H60C H 0.5761(13) 0.0490(10) 0.3638(5) 0.051(6) Uiso 1 1 d R . .
C1S C -0.0049(7) -0.0885(7) 0.5170(4) 0.074(3) Uiso 0.50 1 d P . .
C2S C 0.0235(10) 0.0317(12) 0.5272(6) 0.135(5) Uiso 0.50 1 d P . .
C3S C 0.0492(12) 0.1002(14) 0.5555(7) 0.075(5) Uiso 0.25 1 d P . .
C4S C 0.0516(15) 0.0252(17) 0.5748(9) 0.097(6) Uiso 0.25 1 d P . .
C5S C -0.0127(11) 0.0666(13) 0.4650(6) 0.057(4) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O12 Co1 O1 166.87(6) . . ?
O12 Co1 O5 105.72(6) . . ?
O1 Co1 O5 84.64(6) . . ?
O12 Co1 O4 86.43(6) . . ?
O1 Co1 O4 85.75(6) . . ?
O5 Co1 O4 88.78(6) . . ?
O12 Co1 N1 108.47(7) . . ?
O1 Co1 N1 78.88(7) . . ?
O5 Co1 N1 90.81(7) . . ?
O4 Co1 N1 164.59(7) . . ?
O12 Co1 O3 92.76(6) . . ?
O1 Co1 O3 75.98(6) . . ?
O5 Co1 O3 159.82(6) . . ?
O4 Co1 O3 84.26(6) . . ?
N1 Co1 O3 90.94(6) . . ?
O6 Co2 O2 165.58(6) . . ?
O6 Co2 O7 106.70(6) . . ?
O2 Co2 O7 86.12(6) . . ?
O6 Co2 O1 86.68(6) . . ?
O2 Co2 O1 87.01(6) . . ?
O7 Co2 O1 88.88(6) . . ?
O6 Co2 N2 106.98(7) . . ?
O2 Co2 N2 79.75(7) . . ?
O7 Co2 N2 86.85(7) . . ?
O1 Co2 N2 166.33(7) . . ?
O6 Co2 O4 91.08(6) . . ?
O2 Co2 O4 75.35(6) . . ?
O7 Co2 O4 160.36(6) . . ?
O1 Co2 O4 83.77(6) . . ?
N2 Co2 O4 96.04(6) . . ?
O8 Co3 O9 105.02(7) . . ?
O8 Co3 O3 167.61(6) . . ?
O9 Co3 O3 85.68(6) . . ?
O8 Co3 N3 106.90(7) . . ?
O9 Co3 N3 88.39(7) . . ?
O3 Co3 N3 79.18(7) . . ?
O8 Co3 O2 87.80(6) . . ?
O9 Co3 O2 88.35(6) . . ?
O3 Co3 O2 86.27(6) . . ?
N3 Co3 O2 165.29(7) . . ?
O8 Co3 O1 92.24(6) . . ?
O9 Co3 O1 160.81(6) . . ?
O3 Co3 O1 76.33(6) . . ?
N3 Co3 O1 94.65(6) . . ?
O2 Co3 O1 83.93(6) . . ?
O10 Co4 O11 104.66(7) . . ?
O10 Co4 O4 167.08(7) . . ?
O11 Co4 O4 85.94(6) . . ?
O10 Co4 O3 86.42(7) . . ?
O11 Co4 O3 87.87(6) . . ?
O4 Co4 O3 86.63(6) . . ?
O10 Co4 N4 108.65(8) . . ?
O11 Co4 N4 84.75(7) . . ?
O4 Co4 N4 79.24(7) . . ?
O3 Co4 N4 164.47(7) . . ?
O10 Co4 O2 92.94(7) . . ?
O11 Co4 O2 160.54(6) . . ?
O4 Co4 O2 75.61(6) . . ?
O3 Co4 O2 84.96(6) . . ?
N4 Co4 O2 97.60(7) . . ?
C18 O1 Co1 109.41(13) . . ?
C18 O1 Co2 134.02(14) . . ?
Co1 O1 Co2 95.41(6) . . ?
C18 O1 Co3 117.56(12) . . ?
Co1 O1 Co3 103.49(6) . . ?
Co2 O1 Co3 91.87(6) . . ?
C28 O2 Co2 109.82(13) . . ?
C28 O2 Co3 133.79(14) . . ?
Co2 O2 Co3 93.45(6) . . ?
C28 O2 Co4 118.71(13) . . ?
Co2 O2 Co4 104.86(7) . . ?
Co3 O2 Co4 91.10(6) . . ?
C38 O3 Co3 109.27(13) . . ?
C38 O3 Co4 131.70(13) . . ?
Co3 O3 Co4 94.31(6) . . ?
C38 O3 Co1 120.60(13) . . ?
Co3 O3 Co1 103.65(6) . . ?
Co4 O3 Co1 91.96(6) . . ?
C48 O4 Co4 110.21(13) . . ?
C48 O4 Co1 131.31(13) . . ?
Co4 O4 Co1 93.72(6) . . ?
C48 O4 Co2 120.77(13) . . ?
Co4 O4 Co2 103.31(6) . . ?
Co1 O4 Co2 91.94(6) . . ?
C1 O5 Co1 128.87(14) . . ?
C1 O6 Co2 128.60(14) . . ?
C6 O7 Co2 127.63(14) . . ?
C6 O8 Co3 127.44(15) . . ?
C51 O9 Co3 128.94(16) . . ?
C51 O10 Co4 126.62(16) . . ?
C56 O11 Co4 129.46(14) . . ?
C56 O12 Co1 126.67(14) . . ?
C12 N1 C19 119.2(2) . . ?
C12 N1 Co1 132.70(16) . . ?
C19 N1 Co1 107.75(14) . . ?
C22 N2 C29 119.47(19) . . ?
C22 N2 Co2 130.73(16) . . ?
C29 N2 Co2 107.82(14) . . ?
C32 N3 C39 119.0(2) . . ?
C32 N3 Co3 132.52(17) . . ?
C39 N3 Co3 107.45(14) . . ?
C41 N4 C49 119.5(2) . . ?
C41 N4 Co4 129.89(18) . . ?
C49 N4 Co4 108.54(14) . . ?
O5 C1 O6 126.0(2) . . ?
O5 C1 C2 118.42(19) . . ?
O6 C1 C2 115.52(19) . . ?
C3 C2 C5 109.6(2) . . ?
C3 C2 C4 109.7(2) . . ?
C5 C2 C4 110.0(2) . . ?
C3 C2 C1 111.00(19) . . ?
C5 C2 C1 109.07(19) . . ?
C4 C2 C1 107.41(19) . . ?
O7 C6 O8 125.9(2) . . ?
O7 C6 C7 117.5(2) . . ?
O8 C6 C7 116.6(2) . . ?
C9 C7 C8 109.6(3) . . ?
C9 C7 C6 108.2(2) . . ?
C8 C7 C6 110.9(2) . . ?
C9 C7 C10 110.0(2) . . ?
C8 C7 C10 109.8(3) . . ?
C6 C7 C10 108.2(2) . . ?
N1 C12 C13 121.3(2) . . ?
N1 C12 C11 119.2(2) . . ?
C13 C12 C11 119.5(2) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C20 120.3(2) . . ?
C16 C15 C20 119.7(2) . . ?
C15 C16 C17 121.5(3) . . ?
C18 C17 C16 120.0(3) . . ?
O1 C18 C17 123.5(2) . . ?
O1 C18 C19 117.2(2) . . ?
C17 C18 C19 119.2(2) . . ?
N1 C19 C20 122.6(2) . . ?
N1 C19 C18 117.60(19) . . ?
C20 C19 C18 119.8(2) . . ?
C19 C20 C15 119.2(3) . . ?
C19 C20 C14 116.2(3) . . ?
C15 C20 C14 124.6(2) . . ?
N2 C22 C23 121.0(2) . . ?
N2 C22 C21 118.7(2) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C24 C30 120.4(2) . . ?
C26 C25 C30 119.8(2) . . ?
C25 C26 C27 121.6(2) . . ?
C28 C27 C26 120.5(2) . . ?
O2 C28 C27 123.1(2) . . ?
O2 C28 C29 118.03(19) . . ?
C27 C28 C29 118.9(2) . . ?
N2 C29 C30 122.4(2) . . ?
N2 C29 C28 117.79(19) . . ?
C30 C29 C28 119.8(2) . . ?
C24 C30 C25 124.1(2) . . ?
C24 C30 C29 116.5(2) . . ?
C25 C30 C29 119.4(2) . . ?
N3 C32 C33 121.3(2) . . ?
N3 C32 C31 119.1(2) . . ?
C33 C32 C31 119.6(2) . . ?
C34 C33 C32 120.5(2) . . ?
C33 C34 C40 119.7(2) . . ?
C36 C35 C40 119.6(2) . . ?
C35 C36 C37 121.6(2) . . ?
C38 C37 C36 120.2(2) . . ?
O3 C38 C37 123.6(2) . . ?
O3 C38 C39 117.38(19) . . ?
C37 C38 C39 119.0(2) . . ?
N3 C39 C40 122.5(2) . . ?
N3 C39 C38 117.59(19) . . ?
C40 C39 C38 119.9(2) . . ?
C35 C40 C39 119.5(2) . . ?
C35 C40 C34 123.9(2) . . ?
C39 C40 C34 116.6(2) . . ?
N4 C41 C43 120.8(3) . . ?
N4 C41 C42 118.9(2) . . ?
C43 C41 C42 120.2(2) . . ?
C44 C43 C41 120.7(2) . . ?
C43 C44 C50 120.0(3) . . ?
C46 C45 C50 120.0(2) . . ?
C45 C46 C47 120.8(2) . . ?
C48 C47 C46 121.3(2) . . ?
O4 C48 C47 123.8(2) . . ?
O4 C48 C49 117.6(2) . . ?
C47 C48 C49 118.5(2) . . ?
N4 C49 C50 122.4(2) . . ?
N4 C49 C48 117.71(19) . . ?
C50 C49 C48 119.9(2) . . ?
C45 C50 C49 119.5(2) . . ?
C45 C50 C44 123.9(2) . . ?
C49 C50 C44 116.5(3) . . ?
O10 C51 O9 126.1(2) . . ?
O10 C51 C52 117.6(2) . . ?
O9 C51 C52 116.3(2) . . ?
C55 C52 C53 109.6(3) . . ?
C55 C52 C51 111.1(3) . . ?
C53 C52 C51 109.4(2) . . ?
C55 C52 C54 110.0(3) . . ?
C53 C52 C54 110.3(3) . . ?
C51 C52 C54 106.4(2) . . ?
O11 C56 O12 125.8(2) . . ?
O11 C56 C57 117.87(19) . . ?
O12 C56 C57 116.31(19) . . ?
C60 C57 C58 109.4(2) . . ?
C60 C57 C59 110.0(2) . . ?
C58 C57 C59 110.5(2) . . ?
C60 C57 C56 110.9(2) . . ?
C58 C57 C56 108.49(18) . . ?
C59 C57 C56 107.52(18) . . ?
C5S C1S C2S 115(2) 3_556 3_556 ?
C5S C1S C2S 47(2) 3_556 . ?
C2S C1S C2S 67.9(11) 3_556 . ?
C5S C1S C3S 153(2) 3_556 3_556 ?
C2S C1S C3S 38.2(8) 3_556 3_556 ?
C2S C1S C3S 106.1(10) . 3_556 ?
C3S C2S C4S 53.9(14) . . ?
C3S C2S C5S 132.8(19) . 3_556 ?
C4S C2S C5S 79.0(17) . 3_556 ?
C3S C2S C1S 96.5(16) . 3_556 ?
C4S C2S C1S 150.3(18) . 3_556 ?
C5S C2S C1S 130.7(14) 3_556 3_556 ?
C3S C2S C1S 151.2(17) . . ?
C4S C2S C1S 97.6(16) . . ?
C5S C2S C1S 18.6(8) 3_556 . ?
C1S C2S C1S 112.1(10) 3_556 . ?
C3S C2S C5S 114.4(17) . . ?
C4S C2S C5S 168.2(19) . . ?
C5S C2S C5S 112.7(12) 3_556 . ?
C1S C2S C5S 18.1(7) 3_556 . ?
C1S C2S C5S 94.0(9) . . ?
C3S C2S C2S 160(2) . 3_556 ?
C4S C2S C2S 146(2) . 3_556 ?
C5S C2S C2S 66.7(12) 3_556 3_556 ?
C1S C2S C2S 64.0(10) 3_556 3_556 ?
C1S C2S C2S 48.1(8) . 3_556 ?
C5S C2S C2S 45.9(9) . 3_556 ?
C4S C3S C2S 65.8(16) . . ?
C4S C3S C1S 111.1(18) . 3_556 ?
C2S C3S C1S 45.3(11) . 3_556 ?
C3S C4S C2S 60.4(16) . . ?
C3S C4S C5S 113(2) . 3_556 ?
C2S C4S C5S 52.5(12) . 3_556 ?
C1S C5S C2S 114(3) 3_556 3_556 ?
C1S C5S C4S 162(3) 3_556 3_556 ?
C2S C5S C4S 48.5(11) 3_556 3_556 ?
C1S C5S C2S 47.1(19) 3_556 . ?
C2S C5S C2S 67.3(12) 3_556 . ?
C4S C5S C2S 115.8(14) 3_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O12 2.0160(16) . ?
Co1 O1 2.0909(16) . ?
Co1 O5 2.0914(16) . ?
Co1 O4 2.1500(15) . ?
Co1 N1 2.1500(18) . ?
Co1 O3 2.1812(15) . ?
Co2 O6 2.0044(16) . ?
Co2 O2 2.0849(16) . ?
Co2 O7 2.1003(17) . ?
Co2 O1 2.1297(15) . ?
Co2 N2 2.1438(19) . ?
Co2 O4 2.1920(16) . ?
Co3 O8 1.9985(17) . ?
Co3 O9 2.0644(17) . ?
Co3 O3 2.0801(16) . ?
Co3 N3 2.150(2) . ?
Co3 O2 2.1638(16) . ?
Co3 O1 2.1755(16) . ?
Co4 O10 2.0161(18) . ?
Co4 O11 2.0715(17) . ?
Co4 O4 2.1019(16) . ?
Co4 O3 2.1333(15) . ?
Co4 N4 2.139(2) . ?
Co4 O2 2.1641(16) . ?
O1 C18 1.350(3) . ?
O2 C28 1.355(3) . ?
O3 C38 1.353(2) . ?
O4 C48 1.349(2) . ?
O5 C1 1.268(3) . ?
O6 C1 1.271(3) . ?
O7 C6 1.268(3) . ?
O8 C6 1.269(3) . ?
O9 C51 1.266(3) . ?
O10 C51 1.266(3) . ?
O11 C56 1.255(3) . ?
O12 C56 1.279(3) . ?
N1 C12 1.328(3) . ?
N1 C19 1.383(3) . ?
N2 C22 1.329(3) . ?
N2 C29 1.375(3) . ?
N3 C32 1.328(3) . ?
N3 C39 1.379(3) . ?
N4 C41 1.327(3) . ?
N4 C49 1.379(3) . ?
C1 C2 1.536(3) . ?
C2 C3 1.529(3) . ?
C2 C5 1.535(3) . ?
C2 C4 1.536(3) . ?
C6 C7 1.540(3) . ?
C7 C9 1.523(4) . ?
C7 C8 1.527(4) . ?
C7 C10 1.541(4) . ?
C11 C12 1.494(4) . ?
C12 C13 1.423(3) . ?
C13 C14 1.359(4) . ?
C14 C20 1.428(4) . ?
C15 C16 1.374(5) . ?
C15 C20 1.418(4) . ?
C16 C17 1.411(4) . ?
C17 C18 1.385(3) . ?
C18 C19 1.430(3) . ?
C19 C20 1.414(3) . ?
C21 C22 1.498(3) . ?
C22 C23 1.427(3) . ?
C23 C24 1.364(4) . ?
C24 C30 1.414(4) . ?
C25 C26 1.362(4) . ?
C25 C30 1.417(4) . ?
C26 C27 1.416(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.433(3) . ?
C29 C30 1.425(3) . ?
C31 C32 1.500(4) . ?
C32 C33 1.420(4) . ?
C33 C34 1.362(4) . ?
C34 C40 1.424(4) . ?
C35 C36 1.368(4) . ?
C35 C40 1.416(4) . ?
C36 C37 1.417(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.431(3) . ?
C39 C40 1.418(3) . ?
C41 C43 1.428(4) . ?
C41 C42 1.489(4) . ?
C43 C44 1.354(5) . ?
C44 C50 1.423(4) . ?
C45 C46 1.367(4) . ?
C45 C50 1.416(4) . ?
C46 C47 1.421(3) . ?
C47 C48 1.374(3) . ?
C48 C49 1.437(3) . ?
C49 C50 1.420(3) . ?
C51 C52 1.538(3) . ?
C52 C55 1.518(5) . ?
C52 C53 1.528(4) . ?
C52 C54 1.540(4) . ?
C56 C57 1.538(3) . ?
C57 C60 1.529(4) . ?
C57 C58 1.535(3) . ?
C57 C59 1.537(3) . ?
C1S C5S 0.613(18) 3_556 ?
C1S C2S 1.447(17) 3_556 ?
C1S C2S 1.746(19) . ?
C1S C3S 2.02(2) 3_556 ?
C2S C3S 1.26(2) . ?
C2S C4S 1.32(3) . ?
C2S C5S 1.40(2) 3_556 ?
C2S C1S 1.447(17) 3_556 ?
C2S C5S 1.79(2) . ?
C2S C2S 1.80(3) 3_556 ?
C3S C4S 1.17(3) . ?
C3S C1S 2.02(2) 3_556 ?
C4S C5S 1.73(3) 3_556 ?
C5S C1S 0.613(18) 3_556 ?
C5S C2S 1.40(2) 3_556 ?
C5S C4S 1.73(3) 3_556 ?
