#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011416.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_7011416
loop_
_publ_author_name
'Yeh, Chen-Yu'
'Chou, Chung-Hsien'
'Pan, Kun-Chih'
'Wang, Chih-Chieh'
'Lee, Gene-Hsiang'
'Su, Y. Oliver'
'Peng, Shie-Ming'
_publ_section_title
;
 Linear pentacobalt complexes: synthesis, structures, and physical
 properties of neutral and one-electron oxidation compounds
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2670
_journal_paper_doi               10.1039/b111462j
_journal_year                    2002
_chemical_formula_sum            'C62 H48.67 Cl4 Co5 N26 O0.33'
_chemical_formula_weight         1599.72
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   40.3422(11)
_cell_length_b                   40.3422(11)
_cell_length_c                   21.0202(6)
_cell_measurement_reflns_used    14423
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.01
_cell_volume                     29626.9(14)
_computing_cell_refinement       'Bruker SAINT'
_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      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            89076
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             14550
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.181
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.000066(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         15139
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1129P)²+158.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                10932
_reflns_number_total             15139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111462j.txt
_cod_data_source_block           '[Co5(tpda)4(N3)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7011416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.241067(16) 0.050090(15) 0.91744(3) 0.02040(14) Uani 1 1 d . . .
Co2 Co 0.290888(16) 0.110647(15) 0.91977(2) 0.01732(14) Uani 1 1 d . . .
Co3 Co 0.339967(15) 0.170201(14) 0.92309(2) 0.01549(13) Uani 1 1 d . . .
Co4 Co 0.389050(15) 0.229688(15) 0.92683(2) 0.01590(13) Uani 1 1 d . . .
Co5 Co 0.439688(16) 0.289980(15) 0.92985(3) 0.01744(14) Uani 1 1 d . . .
N1 N 0.27874(10) 0.03597(10) 0.88656(16) 0.0218(7) Uani 1 1 d . . .
N2 N 0.32583(10) 0.09230(9) 0.92954(16) 0.0196(7) Uani 1 1 d . . .
N3 N 0.37065(9) 0.15219(9) 0.96566(15) 0.0169(7) Uani 1 1 d . . .
N4 N 0.41123(10) 0.21496(9) 0.99437(16) 0.0182(7) Uani 1 1 d . . .
N5 N 0.44638(10) 0.27931(9) 1.01834(16) 0.0187(7) Uani 1 1 d . . .
N6 N 0.21059(10) 0.07284(10) 0.94925(17) 0.0235(7) Uani 1 1 d . . .
N7 N 0.25730(10) 0.13058(10) 0.91016(17) 0.0210(7) Uani 1 1 d . . .
N8 N 0.30925(10) 0.18785(10) 0.88021(16) 0.0191(7) Uani 1 1 d . . .
N9 N 0.36599(10) 0.24295(9) 0.85820(15) 0.0184(7) Uani 1 1 d . . .
N10 N 0.42671(10) 0.29279(9) 0.84041(16) 0.0201(7) Uani 1 1 d . . .
N11 N 0.23293(10) 0.06192(10) 0.83014(17) 0.0238(7) Uani 1 1 d . . .
N12 N 0.29570(10) 0.11036(10) 0.82931(16) 0.0213(7) Uani 1 1 d . . .
N13 N 0.35638(10) 0.16253(9) 0.84083(15) 0.0184(7) Uani 1 1 d . . .
N14 N 0.41442(10) 0.21509(9) 0.86520(16) 0.0186(7) Uani 1 1 d . . .
N15 N 0.47039(10) 0.26705(10) 0.90100(16) 0.0206(7) Uani 1 1 d . . .
N16 N 0.25603(10) 0.04659(10) 1.00491(16) 0.0213(7) Uani 1 1 d . . .
N17 N 0.28708(10) 0.11227(9) 1.01004(16) 0.0203(7) Uani 1 1 d . . .
N18 N 0.32317(9) 0.17807(9) 1.00484(15) 0.0171(6) Uani 1 1 d . . .
N19 N 0.36212(9) 0.24267(9) 0.98775(16) 0.0184(7) Uani 1 1 d . . .
N20 N 0.40272(10) 0.30531(10) 0.95901(16) 0.0200(7) Uani 1 1 d . . .
N21 N 0.19514(11) -0.00609(11) 0.92244(18) 0.0299(9) Uani 1 1 d . . .
N22 N 0.17563(11) -0.02860(11) 0.88403(19) 0.0292(8) Uani 1 1 d . . .
N23 N 0.15654(15) -0.05086(13) 0.8466(2) 0.0485(12) Uani 1 1 d . . .
N24 N 0.48534(11) 0.34622(10) 0.92710(18) 0.0253(8) Uani 1 1 d . . .
N25 N 0.51235(12) 0.36382(11) 0.95823(19) 0.0298(9) Uani 1 1 d . . .
N26 N 0.54014(15) 0.38241(15) 0.9880(3) 0.0579(15) Uani 1 1 d . . .
C1 C 0.26777(14) 0.00457(12) 0.8502(2) 0.0272(9) Uani 1 1 d . . .
H1A H 0.2414 -0.0108 0.8400 0.033 Uiso 1 1 calc R . .
C2 C 0.29266(15) -0.00635(13) 0.8271(2) 0.0323(11) Uani 1 1 d . . .
H2A H 0.2837 -0.0288 0.8021 0.039 Uiso 1 1 calc R . .
C3 C 0.33144(15) 0.01648(14) 0.8413(2) 0.0306(10) Uani 1 1 d . . .
H3A H 0.3494 0.0096 0.8261 0.037 Uiso 1 1 calc R . .
C4 C 0.34371(13) 0.04898(12) 0.8776(2) 0.0246(9) Uani 1 1 d . . .
H4A H 0.3701 0.0645 0.8877 0.030 Uiso 1 1 calc R . .
C5 C 0.31690(12) 0.05908(11) 0.89958(18) 0.0201(8) Uani 1 1 d . . .
C6 C 0.35868(12) 0.11412(11) 0.96413(18) 0.0190(8) Uani 1 1 d . . .
C7 C 0.37732(12) 0.09942(12) 1.0013(2) 0.0227(8) Uani 1 1 d . . .
H7A H 0.3680 0.0727 1.0034 0.027 Uiso 1 1 calc R . .
C8 C 0.40965(12) 0.12513(12) 1.03462(19) 0.0224(8) Uani 1 1 d . . .
H8A H 0.4229 0.1157 1.0594 0.027 Uiso 1 1 calc R . .
C9 C 0.42318(12) 0.16388(12) 1.03298(19) 0.0213(8) Uani 1 1 d . . .
H9A H 0.4462 0.1812 1.0542 0.026 Uiso 1 1 calc R . .
C10 C 0.40236(11) 0.17736(11) 0.99939(18) 0.0185(8) Uani 1 1 d . . .
C11 C 0.43245(11) 0.24236(11) 1.03847(18) 0.0167(7) Uani 1 1 d . . .
C12 C 0.43876(12) 0.23555(12) 1.1021(2) 0.0232(9) Uani 1 1 d . . .
H12A H 0.4294 0.2100 1.1163 0.028 Uiso 1 1 calc R . .
C13 C 0.45819(13) 0.26544(13) 1.1435(2) 0.0253(9) Uani 1 1 d . . .
H13A H 0.4628 0.2608 1.1860 0.030 Uiso 1 1 calc R . .
C14 C 0.47111(13) 0.30276(13) 1.1226(2) 0.0280(9) Uani 1 1 d . . .
H14A H 0.4845 0.3239 1.1505 0.034 Uiso 1 1 calc R . .
C15 C 0.46408(13) 0.30808(12) 1.0610(2) 0.0243(9) Uani 1 1 d . . .
H15A H 0.4721 0.3334 1.0473 0.029 Uiso 1 1 calc R . .
C16 C 0.17921(13) 0.05207(13) 0.9861(2) 0.0312(10) Uani 1 1 d . . .
H16A H 0.1715 0.0261 0.9943 0.037 Uiso 1 1 calc R . .
C17 C 0.15817(15) 0.06665(15) 1.0119(3) 0.0410(12) Uani 1 1 d . . .
H17A H 0.1361 0.0510 1.0367 0.049 Uiso 1 1 calc R . .
C18 C 0.16976(15) 0.10473(15) 1.0011(3) 0.0410(12) Uani 1 1 d . . .
H18A H 0.1559 0.1157 1.0193 0.049 Uiso 1 1 calc R . .
C19 C 0.20143(14) 0.12667(14) 0.9638(2) 0.0325(10) Uani 1 1 d . . .
H19A H 0.2090 0.1526 0.9550 0.039 Uiso 1 1 calc R . .
C20 C 0.22241(12) 0.11048(12) 0.9388(2) 0.0233(8) Uani 1 1 d . . .
C21 C 0.27048(12) 0.16439(11) 0.87766(19) 0.0204(8) Uani 1 1 d . . .
C22 C 0.24800(13) 0.17375(13) 0.8397(2) 0.0279(9) Uani 1 1 d . . .
H22A H 0.2211 0.1572 0.8369 0.033 Uiso 1 1 calc R . .
C23 C 0.26618(13) 0.20809(13) 0.8059(2) 0.0275(9) Uani 1 1 d . . .
H23A H 0.2514 0.2148 0.7793 0.033 Uiso 1 1 calc R . .
C24 C 0.30534(13) 0.23255(12) 0.8104(2) 0.0236(9) Uani 1 1 d . . .
H24A H 0.3172 0.2563 0.7884 0.028 Uiso 1 1 calc R . .
C25 C 0.32711(12) 0.22181(11) 0.84768(18) 0.0184(8) Uani 1 1 d . . .
C26 C 0.39155(12) 0.26918(11) 0.81582(19) 0.0192(8) Uani 1 1 d . . .
C27 C 0.38461(13) 0.27072(13) 0.7503(2) 0.0259(9) Uani 1 1 d . . .
H27A H 0.3599 0.2544 0.7332 0.031 Uiso 1 1 calc R . .
C28 C 0.41374(14) 0.29596(13) 0.7116(2) 0.0307(10) Uani 1 1 d . . .
H28A H 0.4091 0.2975 0.6677 0.037 Uiso 1 1 calc R . .
C29 C 0.44971(14) 0.31912(14) 0.7366(2) 0.0333(11) Uani 1 1 d . . .
H29A H 0.4703 0.3364 0.7103 0.040 Uiso 1 1 calc R . .
C30 C 0.45516(13) 0.31664(12) 0.8001(2) 0.0257(9) Uani 1 1 d . . .
H30A H 0.4801 0.3324 0.8170 0.031 Uiso 1 1 calc R . .
C31 C 0.19725(13) 0.04366(13) 0.8042(2) 0.0308(10) Uani 1 1 d . . .
H31A H 0.1769 0.0241 0.8282 0.037 Uiso 1 1 calc R . .
C32 C 0.18938(15) 0.05220(15) 0.7450(3) 0.0397(12) Uani 1 1 d . . .
H32A H 0.1643 0.0384 0.7278 0.048 Uiso 1 1 calc R . .
C33 C 0.21870(15) 0.08133(15) 0.7108(2) 0.0360(11) Uani 1 1 d . . .
H33A H 0.2139 0.0879 0.6698 0.043 Uiso 1 1 calc R . .
C34 C 0.25472(14) 0.10067(13) 0.7362(2) 0.0291(10) Uani 1 1 d . . .
H34A H 0.2749 0.1209 0.7129 0.035 Uiso 1 1 calc R . .
C35 C 0.26211(12) 0.09085(12) 0.7965(2) 0.0225(8) Uani 1 1 d . . .
C36 C 0.33063(12) 0.13386(11) 0.80180(19) 0.0203(8) Uani 1 1 d . . .
C37 C 0.34214(13) 0.12948(12) 0.74126(19) 0.0238(9) Uani 1 1 d . . .
H37A H 0.3248 0.1095 0.7140 0.029 Uiso 1 1 calc R . .
C38 C 0.37926(13) 0.15461(13) 0.7214(2) 0.0259(9) Uani 1 1 d . . .
H38A H 0.3872 0.1519 0.6801 0.031 Uiso 1 1 calc R . .
C39 C 0.40489(13) 0.18356(12) 0.7611(2) 0.0235(9) Uani 1 1 d . . .
H39A H 0.4302 0.2008 0.7471 0.028 Uiso 1 1 calc R . .
C40 C 0.39296(12) 0.18697(11) 0.82190(19) 0.0195(8) Uani 1 1 d . . .
C41 C 0.45345(12) 0.23303(11) 0.86915(19) 0.0199(8) Uani 1 1 d . . .
C42 C 0.47551(13) 0.21724(13) 0.8475(2) 0.0286(9) Uani 1 1 d . . .
H42A H 0.4636 0.1934 0.8258 0.034 Uiso 1 1 calc R . .
C43 C 0.51453(15) 0.23655(15) 0.8579(3) 0.0405(13) Uani 1 1 d . . .
H43A H 0.5298 0.2266 0.8417 0.049 Uiso 1 1 calc R . .
C44 C 0.53143(14) 0.27066(15) 0.8921(3) 0.0394(12) Uani 1 1 d . . .
H44A H 0.5581 0.2839 0.9010 0.047 Uiso 1 1 calc R . .
C45 C 0.50848(13) 0.28455(13) 0.9128(2) 0.0279(9) Uani 1 1 d . . .
H45A H 0.5199 0.3077 0.9366 0.034 Uiso 1 1 calc R . .
C46 C 0.24905(13) 0.01242(12) 1.0281(2) 0.0267(9) Uani 1 1 d . . .
H46A H 0.2358 -0.0095 1.0018 0.032 Uiso 1 1 calc R . .
C47 C 0.26000(14) 0.00789(13) 1.0872(2) 0.0304(10) Uani 1 1 d . . .
H47A H 0.2554 -0.0164 1.1012 0.036 Uiso 1 1 calc R . .
C48 C 0.27819(13) 0.03996(13) 1.1267(2) 0.0292(10) Uani 1 1 d . . .
H48A H 0.2848 0.0374 1.1690 0.035 Uiso 1 1 calc R . .
C49 C 0.28639(13) 0.07502(13) 1.1039(2) 0.0263(9) Uani 1 1 d . . .
H49A H 0.2991 0.0970 1.1303 0.032 Uiso 1 1 calc R . .
C50 C 0.27601(12) 0.07869(11) 1.04137(19) 0.0202(8) Uani 1 1 d . . .
C51 C 0.29847(11) 0.14682(11) 1.03984(19) 0.0190(8) Uani 1 1 d . . .
C52 C 0.28515(13) 0.15145(12) 1.0980(2) 0.0266(9) Uani 1 1 d . . .
H52A H 0.2674 0.1298 1.1218 0.032 Uiso 1 1 calc R . .
C53 C 0.29815(13) 0.18832(13) 1.1212(2) 0.0278(10) Uani 1 1 d . . .
H53A H 0.2893 0.1919 1.1611 0.033 Uiso 1 1 calc R . .
C54 C 0.32388(13) 0.21964(12) 1.0862(2) 0.0237(9) Uani 1 1 d . . .
H54A H 0.3335 0.2447 1.1026 0.028 Uiso 1 1 calc R . .
C55 C 0.33573(11) 0.21432(11) 1.02666(18) 0.0182(8) Uani 1 1 d . . .
C56 C 0.36911(12) 0.27934(11) 0.98690(19) 0.0197(8) Uani 1 1 d . . .
C57 C 0.34338(13) 0.29135(13) 1.0080(2) 0.0249(9) Uani 1 1 d . . .
H57A H 0.3198 0.2734 1.0273 0.030 Uiso 1 1 calc R . .
C58 C 0.35237(14) 0.32859(14) 1.0007(2) 0.0297(10) Uani 1 1 d . . .
H58A H 0.3350 0.3365 1.0147 0.036 Uiso 1 1 calc R . .
C59 C 0.38687(14) 0.35492(13) 0.9728(2) 0.0293(10) Uani 1 1 d . . .
H59A H 0.3938 0.3810 0.9683 0.035 Uiso 1 1 calc R . .
C60 C 0.41061(13) 0.34185(12) 0.9518(2) 0.0250(9) Uani 1 1 d . . .
H60A H 0.4338 0.3595 0.9312 0.030 Uiso 1 1 calc R . .
C61 C -0.0594(4) -0.1027(4) 0.6422(8) 0.185(7) Uiso 1 1 d D . .
H61A H -0.0643 -0.0930 0.6824 0.222 Uiso 1 1 calc R . .
H61B H -0.0455 -0.1165 0.6522 0.222 Uiso 1 1 calc R . .
Cl1 Cl -0.10328(17) -0.13347(16) 0.6025(3) 0.203(2) Uiso 1 1 d D . .
Cl2 Cl -0.0338(3) -0.0663(3) 0.5919(4) 0.303(4) Uiso 1 1 d D . .
C62 C 0.0756(6) -0.0444(6) 0.8053(7) 0.096(6) Uiso 0.50 1 d PD A 1
H62A H 0.0814 -0.0636 0.8233 0.115 Uiso 0.50 1 calc PR A 1
H62B H 0.0474 -0.0564 0.8079 0.115 Uiso 0.50 1 calc PR A 1
Cl3 Cl 0.0824(3) -0.0464(3) 0.7331(5) 0.176(3) Uiso 0.50 1 d PD A 1
Cl4 Cl 0.0903(5) -0.0117(5) 0.8616(9) 0.316(8) Uiso 0.50 1 d PD A 1
C62' C 0.1072(8) 0.0427(6) 0.8475(11) 0.135(9) Uiso 0.50 1 d PD B 2
H62C H 0.0839 0.0353 0.8729 0.162 Uiso 0.50 1 calc PR B 2
H62D H 0.1264 0.0429 0.8772 0.162 Uiso 0.50 1 calc PR B 2
Cl3' Cl 0.1234(5) 0.0863(5) 0.8254(8) 0.306(8) Uiso 0.50 1 d PD B 2
Cl4' Cl 0.0958(5) 0.0058(5) 0.7941(9) 0.293(7) Uiso 0.50 1 d PD B 2
O1 O 0.0000 0.0000 0.7784(15) 0.307(15) Uiso 1 3 d S . .
H1 H -0.0122 -0.0270 0.7627 0.461 Uiso 0.67 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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
N16 Co1 N11 170.93(15) . . ?
N16 Co1 N1 88.77(15) . . ?
N11 Co1 N1 90.53(15) . . ?
N16 Co1 N6 90.09(15) . . ?
N11 Co1 N6 89.13(15) . . ?
N1 Co1 N6 170.63(15) . . ?
N16 Co1 N21 90.73(15) . . ?
N11 Co1 N21 98.34(15) . . ?
N1 Co1 N21 95.51(15) . . ?
N6 Co1 N21 93.80(16) . . ?
N16 Co1 Co2 85.30(10) . . ?
N11 Co1 Co2 85.63(11) . . ?
N1 Co1 Co2 85.55(10) . . ?
N6 Co1 Co2 85.09(10) . . ?
N21 Co1 Co2 175.87(11) . . ?
N7 Co2 N2 178.19(15) . . ?
N7 Co2 N17 90.26(15) . . ?
N2 Co2 N17 89.66(15) . . ?
N7 Co2 N12 89.59(15) . . ?
N2 Co2 N12 90.45(15) . . ?
N17 Co2 N12 178.55(17) . . ?
N7 Co2 Co3 89.09(11) . . ?
N2 Co2 Co3 89.10(10) . . ?
N17 Co2 Co3 88.59(10) . . ?
N12 Co2 Co3 89.97(11) . . ?
N7 Co2 Co1 91.05(11) . . ?
N2 Co2 Co1 90.76(10) . . ?
N17 Co2 Co1 90.88(10) . . ?
N12 Co2 Co1 90.57(11) . . ?
Co3 Co2 Co1 179.44(4) . . ?
N18 Co3 N13 179.32(15) . . ?
N18 Co3 N8 90.69(14) . . ?
N13 Co3 N8 88.62(14) . . ?
N18 Co3 N3 89.60(14) . . ?
N13 Co3 N3 91.08(14) . . ?
N8 Co3 N3 179.58(14) . . ?
N18 Co3 Co4 89.28(10) . . ?
N13 Co3 Co4 90.75(10) . . ?
N8 Co3 Co4 90.46(10) . . ?
N3 Co3 Co4 89.84(10) . . ?
N18 Co3 Co2 90.54(10) . . ?
N13 Co3 Co2 89.44(10) . . ?
N8 Co3 Co2 89.70(10) . . ?
N3 Co3 Co2 90.00(10) . . ?
Co4 Co3 Co2 179.76(4) . . ?
N19 Co4 N14 178.04(15) . . ?
N19 Co4 N4 90.35(14) . . ?
N14 Co4 N4 90.09(14) . . ?
N19 Co4 N9 90.34(14) . . ?
N14 Co4 N9 89.17(14) . . ?
N4 Co4 N9 178.34(14) . . ?
N19 Co4 Co3 89.89(10) . . ?
N14 Co4 Co3 88.20(10) . . ?
N4 Co4 Co3 89.62(10) . . ?
N9 Co4 Co3 88.86(10) . . ?
N19 Co4 Co5 91.03(10) . . ?
N14 Co4 Co5 90.88(10) . . ?
N4 Co4 Co5 90.11(10) . . ?
N9 Co4 Co5 91.39(10) . . ?
Co3 Co4 Co5 179.05(3) . . ?
N5 Co5 N10 171.51(14) . . ?
N5 Co5 N15 90.07(14) . . ?
N10 Co5 N15 88.91(14) . . ?
N5 Co5 N20 89.00(14) . . ?
N10 Co5 N20 90.80(14) . . ?
N15 Co5 N20 171.77(14) . . ?
N5 Co5 N24 96.97(14) . . ?
N10 Co5 N24 91.51(14) . . ?
N15 Co5 N24 94.67(15) . . ?
N20 Co5 N24 93.56(14) . . ?
N5 Co5 Co4 86.56(10) . . ?
N10 Co5 Co4 84.96(10) . . ?
N15 Co5 Co4 85.90(10) . . ?
N20 Co5 Co4 85.88(10) . . ?
N24 Co5 Co4 176.41(11) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Co1 121.1(3) . . ?
C5 N1 Co1 120.1(3) . . ?
C5 N2 C6 124.9(4) . . ?
C5 N2 Co2 116.9(3) . . ?
C6 N2 Co2 118.2(3) . . ?
C6 N3 C10 121.5(3) . . ?
C6 N3 Co3 118.6(3) . . ?
C10 N3 Co3 119.8(3) . . ?
C11 N4 C10 123.5(3) . . ?
C11 N4 Co4 116.8(3) . . ?
C10 N4 Co4 119.5(3) . . ?
C15 N5 C11 118.8(3) . . ?
C15 N5 Co5 120.9(3) . . ?
C11 N5 Co5 120.4(3) . . ?
C16 N6 C20 118.6(4) . . ?
C16 N6 Co1 120.6(3) . . ?
C20 N6 Co1 120.6(3) . . ?
C20 N7 C21 125.6(4) . . ?
C20 N7 Co2 116.3(3) . . ?
C21 N7 Co2 118.0(3) . . ?
C21 N8 C25 121.4(4) . . ?
C21 N8 Co3 119.1(3) . . ?
C25 N8 Co3 119.2(3) . . ?
C26 N9 C25 123.8(3) . . ?
C26 N9 Co4 114.7(3) . . ?
C25 N9 Co4 120.4(3) . . ?
C26 N10 C30 118.4(4) . . ?
C26 N10 Co5 122.6(3) . . ?
C30 N10 Co5 118.7(3) . . ?
C31 N11 C35 118.7(4) . . ?
C31 N11 Co1 120.2(3) . . ?
C35 N11 Co1 120.8(3) . . ?
C35 N12 C36 124.4(4) . . ?
C35 N12 Co2 115.5(3) . . ?
C36 N12 Co2 119.2(3) . . ?
C40 N13 C36 121.6(3) . . ?
C40 N13 Co3 118.7(3) . . ?
C36 N13 Co3 119.6(3) . . ?
C41 N14 C40 124.2(3) . . ?
C41 N14 Co4 116.5(3) . . ?
C40 N14 Co4 119.3(3) . . ?
C45 N15 C41 118.8(4) . . ?
C45 N15 Co5 120.9(3) . . ?
C41 N15 Co5 120.4(3) . . ?
C46 N16 C50 119.1(4) . . ?
C46 N16 Co1 119.8(3) . . ?
C50 N16 Co1 120.9(3) . . ?
C50 N17 C51 124.2(3) . . ?
C50 N17 Co2 116.0(3) . . ?
C51 N17 Co2 119.6(3) . . ?
C55 N18 C51 121.1(3) . . ?
C55 N18 Co3 120.1(3) . . ?
C51 N18 Co3 118.8(3) . . ?
C56 N19 C55 124.4(3) . . ?
C56 N19 Co4 116.8(3) . . ?
C55 N19 Co4 118.6(3) . . ?
C60 N20 C56 119.2(4) . . ?
C60 N20 Co5 120.2(3) . . ?
C56 N20 Co5 120.6(3) . . ?
N22 N21 Co1 133.7(3) . . ?
N23 N22 N21 179.5(6) . . ?
N25 N24 Co5 134.2(3) . . ?
N24 N25 N26 177.8(6) . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 C3 118.1(4) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 119.6(4) . . ?
N2 C5 N1 114.7(4) . . ?
N2 C5 C4 125.0(4) . . ?
N1 C5 C4 120.0(4) . . ?
N3 C6 N2 114.8(3) . . ?
N3 C6 C7 120.0(4) . . ?
N2 C6 C7 124.8(4) . . ?
C8 C7 C6 117.9(4) . . ?
C9 C8 C7 121.9(4) . . ?
C8 C9 C10 118.7(4) . . ?
N3 C10 N4 114.2(3) . . ?
N3 C10 C9 119.6(4) . . ?
N4 C10 C9 126.2(4) . . ?
N4 C11 N5 114.9(3) . . ?
N4 C11 C12 125.8(4) . . ?
N5 C11 C12 119.2(4) . . ?
C13 C12 C11 120.6(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 118.3(4) . . ?
N5 C15 C14 123.8(4) . . ?
N6 C16 C17 123.4(4) . . ?
C16 C17 C18 118.5(5) . . ?
C19 C18 C17 119.8(5) . . ?
C18 C19 C20 119.6(4) . . ?
N6 C20 N7 114.6(4) . . ?
N6 C20 C19 120.1(4) . . ?
N7 C20 C19 124.8(4) . . ?
N8 C21 N7 114.2(4) . . ?
N8 C21 C22 120.6(4) . . ?
N7 C21 C22 124.9(4) . . ?
C21 C22 C23 118.1(4) . . ?
C24 C23 C22 121.2(4) . . ?
C23 C24 C25 119.1(4) . . ?
N8 C25 N9 113.9(3) . . ?
N8 C25 C24 119.5(4) . . ?
N9 C25 C24 126.5(4) . . ?
N10 C26 N9 114.4(4) . . ?
N10 C26 C27 120.1(4) . . ?
N9 C26 C27 125.3(4) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 C29 119.8(4) . . ?
C30 C29 C28 118.5(4) . . ?
N10 C30 C29 123.4(4) . . ?
N11 C31 C32 122.9(5) . . ?
C31 C32 C33 118.6(5) . . ?
C34 C33 C32 119.7(5) . . ?
C33 C34 C35 120.5(4) . . ?
N12 C35 N11 114.4(4) . . ?
N12 C35 C34 125.7(4) . . ?
N11 C35 C34 119.6(4) . . ?
N12 C36 N13 114.4(3) . . ?
N12 C36 C37 126.0(4) . . ?
N13 C36 C37 119.4(4) . . ?
C38 C37 C36 119.1(4) . . ?
C39 C38 C37 120.9(4) . . ?
C38 C39 C40 119.0(4) . . ?
N13 C40 N14 114.4(3) . . ?
N13 C40 C39 119.9(4) . . ?
N14 C40 C39 125.6(4) . . ?
N15 C41 N14 115.3(4) . . ?
N15 C41 C42 120.2(4) . . ?
N14 C41 C42 124.3(4) . . ?
C43 C42 C41 119.7(4) . . ?
C42 C43 C44 119.7(4) . . ?
C45 C44 C43 118.1(5) . . ?
N15 C45 C44 123.4(4) . . ?
N16 C46 C47 123.4(4) . . ?
C46 C47 C48 118.2(4) . . ?
C49 C48 C47 119.5(4) . . ?
C48 C49 C50 120.3(4) . . ?
N17 C50 N16 114.5(4) . . ?
N17 C50 C49 126.0(4) . . ?
N16 C50 C49 119.2(4) . . ?
N18 C51 N17 114.1(3) . . ?
N18 C51 C52 120.3(4) . . ?
N17 C51 C52 125.5(4) . . ?
C51 C52 C53 119.2(4) . . ?
C54 C53 C52 120.0(4) . . ?
C53 C54 C55 119.8(4) . . ?
N18 C55 N19 114.2(3) . . ?
N18 C55 C54 119.6(4) . . ?
N19 C55 C54 126.0(4) . . ?
N19 C56 N20 115.3(4) . . ?
N19 C56 C57 125.3(4) . . ?
N20 C56 C57 119.2(4) . . ?
C58 C57 C56 120.2(4) . . ?
C57 C58 C59 120.1(4) . . ?
C60 C59 C58 117.7(4) . . ?
N20 C60 C59 123.5(4) . . ?
Cl2 C61 Cl1 106.1(9) . . ?
Cl3 C62 Cl4 138.0(16) . . ?
Cl3' C62' Cl4' 122.7(17) . . ?
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 N16 1.962(3) . ?
Co1 N11 1.965(4) . ?
Co1 N1 1.980(4) . ?
Co1 N6 1.982(4) . ?
Co1 N21 2.093(4) . ?
Co1 Co2 2.2583(7) . ?
Co2 N7 1.901(4) . ?
Co2 N2 1.903(4) . ?
Co2 N17 1.907(3) . ?
Co2 N12 1.912(3) . ?
Co2 Co3 2.2227(7) . ?
Co3 N18 1.931(3) . ?
Co3 N13 1.931(3) . ?
Co3 N8 1.933(3) . ?
Co3 N3 1.939(3) . ?
Co3 Co4 2.2213(7) . ?
Co4 N19 1.914(3) . ?
Co4 N14 1.917(3) . ?
Co4 N4 1.924(3) . ?
Co4 N9 1.931(3) . ?
Co4 Co5 2.2637(7) . ?
Co5 N5 1.958(3) . ?
Co5 N10 1.970(3) . ?
Co5 N15 1.976(3) . ?
Co5 N20 1.976(3) . ?
Co5 N24 2.089(4) . ?
N1 C1 1.351(5) . ?
N1 C5 1.371(6) . ?
N2 C5 1.356(5) . ?
N2 C6 1.376(5) . ?
N3 C6 1.361(5) . ?
N3 C10 1.368(5) . ?
N4 C11 1.367(5) . ?
N4 C10 1.377(5) . ?
N5 C15 1.354(5) . ?
N5 C11 1.371(5) . ?
N6 C16 1.358(6) . ?
N6 C20 1.363(5) . ?
N7 C20 1.364(5) . ?
N7 C21 1.373(5) . ?
N8 C21 1.365(5) . ?
N8 C25 1.370(5) . ?
N9 C26 1.373(5) . ?
N9 C25 1.378(5) . ?
N10 C26 1.355(5) . ?
N10 C30 1.363(5) . ?
N11 C31 1.360(6) . ?
N11 C35 1.369(5) . ?
N12 C35 1.366(5) . ?
N12 C36 1.372(5) . ?
N13 C40 1.361(5) . ?
N13 C36 1.374(5) . ?
N14 C41 1.367(5) . ?
N14 C40 1.372(5) . ?
N15 C45 1.355(6) . ?
N15 C41 1.364(5) . ?
N16 C46 1.353(5) . ?
N16 C50 1.367(5) . ?
N17 C50 1.365(5) . ?
N17 C51 1.381(5) . ?
N18 C55 1.365(5) . ?
N18 C51 1.366(5) . ?
N19 C56 1.360(5) . ?
N19 C55 1.376(5) . ?
N20 C60 1.352(5) . ?
N20 C56 1.364(5) . ?
N21 N22 1.175(5) . ?
N22 N23 1.152(6) . ?
N24 N25 1.160(5) . ?
N25 N26 1.171(6) . ?
C1 C2 1.371(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.377(6) . ?
C4 C5 1.411(6) . ?
C6 C7 1.404(6) . ?
C7 C8 1.384(6) . ?
C8 C9 1.375(6) . ?
C9 C10 1.399(6) . ?
C11 C12 1.414(6) . ?
C12 C13 1.371(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.364(6) . ?
C16 C17 1.363(7) . ?
C17 C18 1.383(7) . ?
C18 C19 1.379(7) . ?
C19 C20 1.404(6) . ?
C21 C22 1.394(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.398(6) . ?
C26 C27 1.412(6) . ?
C27 C28 1.372(6) . ?
C28 C29 1.378(7) . ?
C29 C30 1.363(6) . ?
C31 C32 1.371(7) . ?
C32 C33 1.381(7) . ?
C33 C34 1.368(7) . ?
C34 C35 1.403(6) . ?
C36 C37 1.396(6) . ?
C37 C38 1.388(6) . ?
C38 C39 1.386(6) . ?
C39 C40 1.396(6) . ?
C41 C42 1.405(6) . ?
C42 C43 1.381(7) . ?
C43 C44 1.393(7) . ?
C44 C45 1.370(7) . ?
C46 C47 1.360(6) . ?
C47 C48 1.397(7) . ?
C48 C49 1.368(6) . ?
C49 C50 1.409(6) . ?
C51 C52 1.386(6) . ?
C52 C53 1.395(6) . ?
C53 C54 1.380(6) . ?
C54 C55 1.394(6) . ?
C56 C57 1.419(6) . ?
C57 C58 1.367(6) . ?
C58 C59 1.390(7) . ?
C59 C60 1.376(6) . ?
C61 Cl2 1.679(13) . ?
C61 Cl1 1.782(13) . ?
C62 Cl3 1.551(14) . ?
C62 Cl4 1.646(16) . ?
C62' Cl3' 1.610(16) . ?
C62' Cl4' 1.733(17) . ?
