#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011417.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_7011417
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            'C69 H60 Cl6 Co5 N22 O'
_chemical_formula_weight         1720.74
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.6851(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1260(1)
_cell_length_b                   16.0070(1)
_cell_length_c                   22.6729(2)
_cell_measurement_reflns_used    106884
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.70
_cell_volume                     7124.54(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            106884
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.00429(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         16333
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0866P)²+16.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                11706
_reflns_number_total             16333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111462j.txt
_cod_data_source_block           '[Co5(tpda)4(CN)2]'
_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 

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_cell_volume        7124.54(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011417
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 0.45516(2) 0.24866(3) 0.63434(2) 0.01829(13) Uani 1 1 d . . .
Co2 Co 0.34598(2) 0.24462(3) 0.56284(2) 0.01601(12) Uani 1 1 d . . .
Co3 Co 0.24083(2) 0.24284(3) 0.48980(2) 0.01446(12) Uani 1 1 d . . .
Co4 Co 0.13561(2) 0.24148(3) 0.41637(2) 0.01548(12) Uani 1 1 d . . .
Co5 Co 0.02656(2) 0.24408(3) 0.34348(2) 0.01742(12) Uani 1 1 d . . .
N1 N 0.43325(15) 0.13979(19) 0.66345(13) 0.0230(6) Uani 1 1 d . . .
N2 N 0.31869(15) 0.17134(18) 0.61519(13) 0.0204(6) Uani 1 1 d . . .
N3 N 0.20806(14) 0.20765(17) 0.55495(13) 0.0183(6) Uani 1 1 d . . .
N4 N 0.10295(15) 0.25021(17) 0.48506(13) 0.0185(6) Uani 1 1 d . . .
N5 N 0.00465(14) 0.30423(18) 0.40995(14) 0.0208(6) Uani 1 1 d . . .
N6 N 0.46058(14) 0.35905(18) 0.59624(14) 0.0214(6) Uani 1 1 d . . .
N7 N 0.37074(14) 0.31686(18) 0.50778(13) 0.0191(6) Uani 1 1 d . . .
N8 N 0.27406(14) 0.27683(18) 0.42460(13) 0.0178(6) Uani 1 1 d . . .
N9 N 0.17187(15) 0.23260(18) 0.35103(13) 0.0198(6) Uani 1 1 d . . .
N10 N 0.06545(14) 0.18540(18) 0.28634(13) 0.0205(6) Uani 1 1 d . . .
N11 N 0.47812(15) 0.19103(19) 0.56747(14) 0.0237(6) Uani 1 1 d . . .
N12 N 0.36577(14) 0.14942(18) 0.52157(13) 0.0208(6) Uani 1 1 d . . .
N13 N 0.25087(15) 0.12700(17) 0.47069(13) 0.0198(6) Uani 1 1 d . . .
N14 N 0.13395(14) 0.12250(18) 0.42162(13) 0.0201(6) Uani 1 1 d . . .
N15 N 0.01709(14) 0.13551(18) 0.38174(13) 0.0203(6) Uani 1 1 d . . .
N16 N 0.41536(14) 0.30378(18) 0.69081(13) 0.0208(6) Uani 1 1 d . . .
N17 N 0.32293(14) 0.33943(18) 0.60177(13) 0.0185(6) Uani 1 1 d . . .
N18 N 0.23089(14) 0.35829(17) 0.50914(13) 0.0172(6) Uani 1 1 d . . .
N19 N 0.14025(14) 0.36048(17) 0.41325(13) 0.0180(6) Uani 1 1 d . . .
N20 N 0.05237(14) 0.35137(18) 0.31563(13) 0.0208(6) Uani 1 1 d . . .
N21 N 0.60711(18) 0.2644(2) 0.73120(17) 0.0363(8) Uani 1 1 d . . .
N22 N -0.12485(18) 0.2410(2) 0.24249(17) 0.0365(8) Uani 1 1 d . . .
C1 C 0.4837(2) 0.0858(2) 0.69475(18) 0.0298(8) Uani 1 1 d . . .
H1A H 0.5294 0.1017 0.7023 0.036 Uiso 1 1 calc R . .
C2 C 0.4724(2) 0.0095(3) 0.7161(2) 0.0354(9) Uani 1 1 d . . .
H2A H 0.5095 -0.0258 0.7390 0.042 Uiso 1 1 calc R . .
C3 C 0.4056(2) -0.0154(3) 0.70365(19) 0.0349(9) Uani 1 1 d . . .
H3A H 0.3964 -0.0685 0.7173 0.042 Uiso 1 1 calc R . .
C4 C 0.3533(2) 0.0376(2) 0.67139(17) 0.0293(8) Uani 1 1 d . . .
H4A H 0.3076 0.0210 0.6625 0.035 Uiso 1 1 calc R . .
C5 C 0.36690(18) 0.1163(2) 0.65141(16) 0.0228(7) Uani 1 1 d . . .
C6 C 0.25155(17) 0.1719(2) 0.60999(16) 0.0202(7) Uani 1 1 d . . .
C7 C 0.22637(19) 0.1455(2) 0.65575(17) 0.0257(8) Uani 1 1 d . . .
H7A H 0.2559 0.1204 0.6940 0.031 Uiso 1 1 calc R . .
C8 C 0.15801(19) 0.1562(2) 0.64485(17) 0.0276(8) Uani 1 1 d . . .
H8A H 0.1407 0.1384 0.6760 0.033 Uiso 1 1 calc R . .
C9 C 0.11436(18) 0.1925(2) 0.58927(17) 0.0237(7) Uani 1 1 d . . .
H9A H 0.0674 0.1998 0.5820 0.028 Uiso 1 1 calc R . .
C10 C 0.14064(17) 0.2184(2) 0.54400(16) 0.0189(7) Uani 1 1 d . . .
C11 C 0.04618(17) 0.2978(2) 0.47277(16) 0.0203(7) Uani 1 1 d . . .
C12 C 0.03153(19) 0.3452(2) 0.51874(18) 0.0269(8) Uani 1 1 d . . .
H12A H 0.0596 0.3402 0.5623 0.032 Uiso 1 1 calc R . .
C13 C -0.0230(2) 0.3984(3) 0.50064(19) 0.0317(9) Uani 1 1 d . . .
H13A H -0.0327 0.4305 0.5316 0.038 Uiso 1 1 calc R . .
C14 C -0.0641(2) 0.4054(3) 0.43688(19) 0.0317(9) Uani 1 1 d . . .
H14A H -0.1021 0.4421 0.4234 0.038 Uiso 1 1 calc R . .
C15 C -0.04839(18) 0.3578(2) 0.39382(18) 0.0253(8) Uani 1 1 d . . .
H15A H -0.0764 0.3628 0.3502 0.030 Uiso 1 1 calc R . .
C16 C 0.50222(19) 0.4198(2) 0.63064(18) 0.0279(8) Uani 1 1 d . . .
H16A H 0.5324 0.4067 0.6724 0.033 Uiso 1 1 calc R . .
C17 C 0.5034(2) 0.4994(3) 0.60868(19) 0.0322(9) Uani 1 1 d . . .
H17A H 0.5339 0.5400 0.6345 0.039 Uiso 1 1 calc R . .
C18 C 0.4591(2) 0.5191(2) 0.54802(19) 0.0296(8) Uani 1 1 d . . .
H18A H 0.4588 0.5738 0.5316 0.036 Uiso 1 1 calc R . .
C19 C 0.41530(18) 0.4589(2) 0.51163(18) 0.0249(8) Uani 1 1 d . . .
H19A H 0.3847 0.4719 0.4700 0.030 Uiso 1 1 calc R . .
C20 C 0.41624(17) 0.3781(2) 0.53651(16) 0.0201(7) Uani 1 1 d . . .
C21 C 0.33718(17) 0.3116(2) 0.44334(16) 0.0187(7) Uani 1 1 d . . .
C22 C 0.36475(18) 0.3336(2) 0.39814(17) 0.0241(8) Uani 1 1 d . . .
H22A H 0.4094 0.3563 0.4109 0.029 Uiso 1 1 calc R . .
C23 C 0.32567(19) 0.3218(2) 0.33428(17) 0.0267(8) Uani 1 1 d . . .
H23A H 0.3438 0.3369 0.3032 0.032 Uiso 1 1 calc R . .
C24 C 0.26096(19) 0.2885(2) 0.31537(17) 0.0259(8) Uani 1 1 d . . .
H24A H 0.2340 0.2823 0.2716 0.031 Uiso 1 1 calc R . .
C25 C 0.23557(17) 0.2641(2) 0.36172(16) 0.0189(7) Uani 1 1 d . . .
C26 C 0.13392(18) 0.1890(2) 0.29790(16) 0.0210(7) Uani 1 1 d . . .
C27 C 0.1604(2) 0.1441(3) 0.25888(18) 0.0297(8) Uani 1 1 d . . .
H27A H 0.2078 0.1461 0.2670 0.036 Uiso 1 1 calc R . .
C28 C 0.1180(2) 0.0975(3) 0.20898(19) 0.0374(10) Uani 1 1 d . . .
H28A H 0.1360 0.0672 0.1827 0.045 Uiso 1 1 calc R . .
C29 C 0.0487(2) 0.0950(3) 0.19721(19) 0.0374(10) Uani 1 1 d . . .
H29A H 0.0184 0.0639 0.1626 0.045 Uiso 1 1 calc R . .
C30 C 0.0253(2) 0.1388(2) 0.23712(17) 0.0286(8) Uani 1 1 d . . .
H30A H -0.0220 0.1361 0.2296 0.034 Uiso 1 1 calc R . .
C31 C 0.54082(19) 0.1985(3) 0.56523(19) 0.0320(9) Uani 1 1 d . . .
H31A H 0.5737 0.2309 0.5971 0.038 Uiso 1 1 calc R . .
C32 C 0.5598(2) 0.1619(3) 0.5194(2) 0.0421(11) Uani 1 1 d . . .
H32A H 0.6046 0.1687 0.5196 0.050 Uiso 1 1 calc R . .
C33 C 0.5110(2) 0.1143(3) 0.47233(19) 0.0373(10) Uani 1 1 d . . .
H33A H 0.5226 0.0876 0.4402 0.045 Uiso 1 1 calc R . .
C34 C 0.4469(2) 0.1065(3) 0.47290(18) 0.0318(9) Uani 1 1 d . . .
H34A H 0.4137 0.0744 0.4411 0.038 Uiso 1 1 calc R . .
C35 C 0.42996(18) 0.1460(2) 0.52078(17) 0.0241(7) Uani 1 1 d . . .
C36 C 0.31478(18) 0.0942(2) 0.49007(17) 0.0240(7) Uani 1 1 d . . .
C37 C 0.3232(2) 0.0093(2) 0.4813(2) 0.0377(10) Uani 1 1 d . . .
H37A H 0.3673 -0.0151 0.4972 0.045 Uiso 1 1 calc R . .
C38 C 0.2668(2) -0.0389(3) 0.4491(2) 0.0448(12) Uani 1 1 d . . .
H38A H 0.2724 -0.0966 0.4423 0.054 Uiso 1 1 calc R . .
C39 C 0.2022(2) -0.0044(2) 0.4265(2) 0.0343(9) Uani 1 1 d . . .
H39A H 0.1639 -0.0371 0.4022 0.041 Uiso 1 1 calc R . .
C40 C 0.19425(18) 0.0793(2) 0.43986(16) 0.0227(7) Uani 1 1 d . . .
C41 C 0.07246(18) 0.0873(2) 0.41355(16) 0.0219(7) Uani 1 1 d . . .
C42 C 0.0635(2) 0.0101(2) 0.44009(17) 0.0287(8) Uani 1 1 d . . .
H42A H 0.1018 -0.0238 0.4622 0.034 Uiso 1 1 calc R . .
C43 C -0.0002(2) -0.0156(2) 0.43395(18) 0.0305(9) Uani 1 1 d . . .
H43A H -0.0064 -0.0678 0.4511 0.037 Uiso 1 1 calc R . .
C44 C -0.0561(2) 0.0347(3) 0.40250(18) 0.0297(8) Uani 1 1 d . . .
H44A H -0.1008 0.0179 0.3979 0.036 Uiso 1 1 calc R . .
C45 C -0.04488(18) 0.1089(2) 0.37844(17) 0.0238(7) Uani 1 1 d . . .
H45A H -0.0830 0.1441 0.3581 0.029 Uiso 1 1 calc R . .
C46 C 0.44563(18) 0.2964(2) 0.75454(16) 0.0242(7) Uani 1 1 d . . .
H46A H 0.4866 0.2650 0.7713 0.029 Uiso 1 1 calc R . .
C47 C 0.4203(2) 0.3320(3) 0.79623(17) 0.0307(9) Uani 1 1 d . . .
H47A H 0.4428 0.3250 0.8407 0.037 Uiso 1 1 calc R . .
C48 C 0.3605(2) 0.3788(3) 0.77152(18) 0.0317(9) Uani 1 1 d . . .
H48A H 0.3424 0.4055 0.7992 0.038 Uiso 1 1 calc R . .
C49 C 0.32816(19) 0.3860(2) 0.70708(17) 0.0266(8) Uani 1 1 d . . .
H49A H 0.2875 0.4178 0.6901 0.032 Uiso 1 1 calc R . .
C50 C 0.35494(17) 0.3464(2) 0.66601(16) 0.0198(7) Uani 1 1 d . . .
C51 C 0.27408(17) 0.3932(2) 0.56416(16) 0.0188(7) Uani 1 1 d . . .
C52 C 0.26966(18) 0.4784(2) 0.57626(17) 0.0236(7) Uani 1 1 d . . .
H52A H 0.3007 0.5035 0.6137 0.028 Uiso 1 1 calc R . .
C53 C 0.21855(19) 0.5253(2) 0.53194(18) 0.0263(8) Uani 1 1 d . . .
H53A H 0.2143 0.5829 0.5397 0.032 Uiso 1 1 calc R . .
C54 C 0.17377(18) 0.4893(2) 0.47663(17) 0.0243(7) Uani 1 1 d . . .
H54A H 0.1384 0.5216 0.4472 0.029 Uiso 1 1 calc R . .
C55 C 0.18135(16) 0.4052(2) 0.46488(16) 0.0177(7) Uani 1 1 d . . .
C56 C 0.10671(17) 0.3957(2) 0.35480(16) 0.0192(7) Uani 1 1 d . . .
C57 C 0.12917(18) 0.4672(2) 0.33207(18) 0.0250(8) Uani 1 1 d . . .
H57A H 0.1678 0.4970 0.3591 0.030 Uiso 1 1 calc R . .
C58 C 0.0953(2) 0.4939(2) 0.27074(18) 0.0308(9) Uani 1 1 d . . .
H58A H 0.1101 0.5423 0.2552 0.037 Uiso 1 1 calc R . .
C59 C 0.0389(2) 0.4490(3) 0.23177(18) 0.0315(9) Uani 1 1 d . . .
H59A H 0.0140 0.4668 0.1895 0.038 Uiso 1 1 calc R . .
C60 C 0.01998(18) 0.3788(2) 0.25541(17) 0.0258(8) Uani 1 1 d . . .
H60A H -0.0178 0.3477 0.2282 0.031 Uiso 1 1 calc R . .
C61 C 0.55215(18) 0.2552(2) 0.69768(17) 0.0214(7) Uani 1 1 d . . .
C62 C -0.07071(19) 0.2440(2) 0.27857(17) 0.0210(7) Uani 1 1 d . . .
C63 C 0.2598(2) -0.1503(3) 0.2570(2) 0.0467(12) Uani 1 1 d . . .
H63A H 0.2205 -0.1787 0.2621 0.056 Uiso 1 1 calc R . .
H63B H 0.2939 -0.1934 0.2584 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.23262(7) -0.09973(10) 0.18319(7) 0.0622(4) Uani 1 1 d . . .
Cl2 Cl 0.2952(2) -0.08108(17) 0.31869(11) 0.1818(17) Uani 1 1 d . . .
C64 C 0.6651(3) 0.2374(3) 0.8839(3) 0.0589(15) Uani 1 1 d . . .
H64A H 0.7086 0.2164 0.9153 0.071 Uiso 1 1 calc R . .
H64B H 0.6714 0.2453 0.8431 0.071 Uiso 1 1 calc R . .
Cl3 Cl 0.64642(19) 0.33304(13) 0.90944(12) 0.1514(14) Uani 1 1 d . . .
Cl4 Cl 0.60115(11) 0.16205(15) 0.87374(11) 0.1100(8) Uani 1 1 d . . .
C65 C 0.7383(2) 0.3758(3) 0.7335(3) 0.0471(12) Uani 1 1 d . . .
H65A H 0.7731 0.3505 0.7195 0.057 Uiso 1 1 calc R . .
H65B H 0.6968 0.3406 0.7172 0.057 Uiso 1 1 calc R . .
Cl5 Cl 0.76890(7) 0.37738(10) 0.81739(7) 0.0624(4) Uani 1 1 d . . .
Cl6 Cl 0.71891(8) 0.47658(8) 0.70151(8) 0.0680(4) Uani 1 1 d . . .
O1 O 0.2124(3) -0.2745(3) 0.4707(3) 0.0959(16) Uani 1 1 d D . .
C66 C 0.2987(6) -0.3381(6) 0.4430(4) 0.131(4) Uani 1 1 d D . .
H66A H 0.3091 -0.3579 0.4068 0.196 Uiso 1 1 calc R . .
H66B H 0.3019 -0.3847 0.4720 0.196 Uiso 1 1 calc R . .
H66C H 0.3313 -0.2945 0.4655 0.196 Uiso 1 1 calc R . .
C67 C 0.2342(3) -0.3061(3) 0.4220(2) 0.0539(14) Uani 1 1 d D . .
H67A H 0.2021 -0.3504 0.3984 0.065 Uiso 1 1 calc R . .
H67B H 0.2313 -0.2604 0.3918 0.065 Uiso 1 1 calc R . .
C68 C 0.1350(5) -0.2531(6) 0.4468(5) 0.119(4) Uani 1 1 d D . .
H68A H 0.1209 -0.2150 0.4097 0.142 Uiso 1 1 calc R . .
H68B H 0.1061 -0.3037 0.4366 0.142 Uiso 1 1 calc R . .
C69 C 0.1352(5) -0.2096(5) 0.5069(6) 0.138(5) Uani 1 1 d D . .
H69A H 0.0889 -0.1918 0.5009 0.207 Uiso 1 1 calc R . .
H69B H 0.1652 -0.1607 0.5157 0.207 Uiso 1 1 calc R . .
H69C H 0.1518 -0.2485 0.5428 0.207 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'
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
N1 Co1 N16 88.24(12) . . ?
N1 Co1 N11 89.93(13) . . ?
N16 Co1 N11 169.90(12) . . ?
N1 Co1 N6 170.37(12) . . ?
N16 Co1 N6 89.50(12) . . ?
N11 Co1 N6 90.67(12) . . ?
N1 Co1 C61 96.26(13) . . ?
N16 Co1 C61 94.51(13) . . ?
N11 Co1 C61 95.57(13) . . ?
N6 Co1 C61 93.24(13) . . ?
N1 Co1 Co2 84.97(9) . . ?
N16 Co1 Co2 84.99(8) . . ?
N11 Co1 Co2 84.96(9) . . ?
N6 Co1 Co2 85.51(8) . . ?
C61 Co1 Co2 178.66(10) . . ?
N2 Co2 N17 90.79(12) . . ?
N2 Co2 N7 178.00(12) . . ?
N17 Co2 N7 89.96(12) . . ?
N2 Co2 N12 89.16(13) . . ?
N17 Co2 N12 177.91(12) . . ?
N7 Co2 N12 90.02(12) . . ?
N2 Co2 Co3 90.41(9) . . ?
N17 Co2 Co3 89.95(9) . . ?
N7 Co2 Co3 87.74(9) . . ?
N12 Co2 Co3 87.95(9) . . ?
N2 Co2 Co1 91.95(9) . . ?
N17 Co2 Co1 90.73(9) . . ?
N7 Co2 Co1 89.89(9) . . ?
N12 Co2 Co1 91.37(9) . . ?
Co3 Co2 Co1 177.54(3) . . ?
N18 Co3 N3 90.32(12) . . ?
N18 Co3 N13 179.82(11) . . ?
N3 Co3 N13 89.52(12) . . ?
N18 Co3 N8 90.29(12) . . ?
N3 Co3 N8 179.35(12) . . ?
N13 Co3 N8 89.86(12) . . ?
N18 Co3 Co2 88.92(8) . . ?
N3 Co3 Co2 88.62(8) . . ?
N13 Co3 Co2 90.98(9) . . ?
N8 Co3 Co2 91.19(8) . . ?
N18 Co3 Co4 90.97(8) . . ?
N3 Co3 Co4 91.61(9) . . ?
N13 Co3 Co4 89.14(9) . . ?
N8 Co3 Co4 88.59(8) . . ?
Co2 Co3 Co4 179.75(3) . . ?
N9 Co4 N14 89.77(12) . . ?
N9 Co4 N19 90.27(12) . . ?
N14 Co4 N19 178.09(13) . . ?
N9 Co4 N4 177.51(12) . . ?
N14 Co4 N4 90.09(12) . . ?
N19 Co4 N4 89.78(12) . . ?
N9 Co4 Co3 90.28(9) . . ?
N14 Co4 Co3 89.97(9) . . ?
N19 Co4 Co3 88.12(8) . . ?
N4 Co4 Co3 87.23(9) . . ?
N9 Co4 Co5 91.53(9) . . ?
N14 Co4 Co5 91.51(9) . . ?
N19 Co4 Co5 90.40(8) . . ?
N4 Co4 Co5 90.96(9) . . ?
Co3 Co4 Co5 177.67(3) . . ?
N20 Co5 N5 89.44(12) . . ?
N20 Co5 N15 170.18(12) . . ?
N5 Co5 N15 90.20(12) . . ?
N20 Co5 N10 88.47(12) . . ?
N5 Co5 N10 170.14(12) . . ?
N15 Co5 N10 90.22(12) . . ?
N20 Co5 C62 95.36(13) . . ?
N5 Co5 C62 95.34(13) . . ?
N15 Co5 C62 94.45(13) . . ?
N10 Co5 C62 94.45(13) . . ?
N20 Co5 Co4 85.61(8) . . ?
N5 Co5 Co4 85.14(8) . . ?
N15 Co5 Co4 84.58(8) . . ?
N10 Co5 Co4 85.09(8) . . ?
C62 Co5 Co4 178.92(10) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Co1 120.1(3) . . ?
C5 N1 Co1 121.4(2) . . ?
C5 N2 C6 124.7(3) . . ?
C5 N2 Co2 116.2(2) . . ?
C6 N2 Co2 118.8(2) . . ?
C10 N3 C6 121.4(3) . . ?
C10 N3 Co3 118.0(2) . . ?
C6 N3 Co3 120.6(2) . . ?
C11 N4 C10 123.8(3) . . ?
C11 N4 Co4 115.3(2) . . ?
C10 N4 Co4 120.4(2) . . ?
C15 N5 C11 118.5(3) . . ?
C15 N5 Co5 120.4(2) . . ?
C11 N5 Co5 120.9(2) . . ?
C16 N6 C20 118.3(3) . . ?
C16 N6 Co1 121.3(2) . . ?
C20 N6 Co1 120.0(2) . . ?
C20 N7 C21 123.4(3) . . ?
C20 N7 Co2 116.1(2) . . ?
C21 N7 Co2 120.1(2) . . ?
C21 N8 C25 121.5(3) . . ?
C21 N8 Co3 117.8(2) . . ?
C25 N8 Co3 120.6(2) . . ?
C26 N9 C25 124.1(3) . . ?
C26 N9 Co4 116.7(2) . . ?
C25 N9 Co4 119.0(2) . . ?
C30 N10 C26 118.5(3) . . ?
C30 N10 Co5 120.7(2) . . ?
C26 N10 Co5 120.8(2) . . ?
C31 N11 C35 118.5(3) . . ?
C31 N11 Co1 120.6(3) . . ?
C35 N11 Co1 120.9(2) . . ?
C35 N12 C36 124.1(3) . . ?
C35 N12 Co2 115.9(2) . . ?
C36 N12 Co2 119.7(2) . . ?
C36 N13 C40 121.5(3) . . ?
C36 N13 Co3 118.4(2) . . ?
C40 N13 Co3 120.1(2) . . ?
C41 N14 C40 124.3(3) . . ?
C41 N14 Co4 116.2(2) . . ?
C40 N14 Co4 119.0(2) . . ?
C45 N15 C41 118.4(3) . . ?
C45 N15 Co5 120.2(2) . . ?
C41 N15 Co5 121.4(2) . . ?
C46 N16 C50 118.9(3) . . ?
C46 N16 Co1 120.4(2) . . ?
C50 N16 Co1 120.6(2) . . ?
C50 N17 C51 125.1(3) . . ?
C50 N17 Co2 116.6(2) . . ?
C51 N17 Co2 118.3(2) . . ?
C51 N18 C55 121.1(3) . . ?
C51 N18 Co3 120.5(2) . . ?
C55 N18 Co3 118.3(2) . . ?
C56 N19 C55 123.2(3) . . ?
C56 N19 Co4 115.5(2) . . ?
C55 N19 Co4 120.9(2) . . ?
C60 N20 C56 118.6(3) . . ?
C60 N20 Co5 120.5(2) . . ?
C56 N20 Co5 120.7(2) . . ?
N1 C1 C2 123.3(4) . . ?
C1 C2 C3 118.8(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 120.5(4) . . ?
N2 C5 N1 114.9(3) . . ?
N2 C5 C4 125.2(3) . . ?
N1 C5 C4 119.7(3) . . ?
N3 C6 N2 113.7(3) . . ?
N3 C6 C7 119.4(3) . . ?
N2 C6 C7 126.7(3) . . ?
C8 C7 C6 119.3(3) . . ?
C7 C8 C9 121.0(3) . . ?
C8 C9 C10 118.7(3) . . ?
N3 C10 N4 114.5(3) . . ?
N3 C10 C9 120.1(3) . . ?
N4 C10 C9 125.3(3) . . ?
N4 C11 N5 115.6(3) . . ?
N4 C11 C12 124.5(3) . . ?
N5 C11 C12 119.6(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C14 119.7(4) . . ?
C15 C14 C13 118.2(4) . . ?
N5 C15 C14 123.7(3) . . ?
N6 C16 C17 123.7(4) . . ?
C16 C17 C18 118.4(4) . . ?
C19 C18 C17 119.5(4) . . ?
C18 C19 C20 119.7(3) . . ?
N7 C20 N6 114.8(3) . . ?
N7 C20 C19 124.6(3) . . ?
N6 C20 C19 120.3(3) . . ?
N8 C21 N7 114.8(3) . . ?
N8 C21 C22 120.0(3) . . ?
N7 C21 C22 125.1(3) . . ?
C23 C22 C21 118.8(3) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 119.0(3) . . ?
N8 C25 N9 113.9(3) . . ?
N8 C25 C24 119.6(3) . . ?
N9 C25 C24 126.3(3) . . ?
N9 C26 N10 115.0(3) . . ?
N9 C26 C27 125.1(3) . . ?
N10 C26 C27 119.7(3) . . ?
C28 C27 C26 120.3(4) . . ?
C27 C28 C29 119.6(4) . . ?
C30 C29 C28 118.0(4) . . ?
N10 C30 C29 123.9(4) . . ?
N11 C31 C32 123.7(4) . . ?
C31 C32 C33 117.9(4) . . ?
C34 C33 C32 119.7(4) . . ?
C33 C34 C35 120.0(4) . . ?
N12 C35 N11 115.2(3) . . ?
N12 C35 C34 124.3(3) . . ?
N11 C35 C34 120.2(3) . . ?
N13 C36 N12 114.4(3) . . ?
N13 C36 C37 119.6(3) . . ?
N12 C36 C37 125.8(3) . . ?
C38 C37 C36 119.3(4) . . ?
C37 C38 C39 120.9(4) . . ?
C38 C39 C40 119.0(4) . . ?
N14 C40 N13 114.2(3) . . ?
N14 C40 C39 126.2(3) . . ?
N13 C40 C39 119.5(3) . . ?
N15 C41 N14 115.2(3) . . ?
N15 C41 C42 119.6(3) . . ?
N14 C41 C42 125.0(3) . . ?
C43 C42 C41 120.1(4) . . ?
C42 C43 C44 119.8(4) . . ?
C45 C44 C43 118.1(3) . . ?
N15 C45 C44 124.0(4) . . ?
N16 C46 C47 123.3(3) . . ?
C46 C47 C48 118.2(3) . . ?
C49 C48 C47 119.6(4) . . ?
C48 C49 C50 120.2(4) . . ?
N17 C50 N16 114.6(3) . . ?
N17 C50 C49 125.5(3) . . ?
N16 C50 C49 119.6(3) . . ?
N18 C51 N17 114.0(3) . . ?
N18 C51 C52 120.5(3) . . ?
N17 C51 C52 125.3(3) . . ?
C53 C52 C51 118.3(3) . . ?
C54 C53 C52 121.1(3) . . ?
C53 C54 C55 119.1(3) . . ?
N19 C55 N18 114.1(3) . . ?
N19 C55 C54 125.8(3) . . ?
N18 C55 C54 119.9(3) . . ?
N20 C56 N19 115.2(3) . . ?
N20 C56 C57 120.1(3) . . ?
N19 C56 C57 124.3(3) . . ?
C58 C57 C56 120.2(3) . . ?
C57 C58 C59 118.9(3) . . ?
C60 C59 C58 118.8(3) . . ?
N20 C60 C59 123.4(3) . . ?
N21 C61 Co1 174.8(3) . . ?
N22 C62 Co5 177.6(3) . . ?
Cl2 C63 Cl1 111.7(3) . . ?
Cl3 C64 Cl4 112.9(4) . . ?
Cl6 C65 Cl5 111.6(3) . . ?
C67 O1 C68 113.7(6) . . ?
C66 C67 O1 115.2(6) . . ?
C69 C68 O1 97.6(8) . . ?
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 N1 1.978(3) . ?
Co1 N16 1.980(3) . ?
Co1 N11 1.982(3) . ?
Co1 N6 1.989(3) . ?
Co1 C61 2.024(4) . ?
Co1 Co2 2.2778(6) . ?
Co2 N2 1.903(3) . ?
Co2 N17 1.907(3) . ?
Co2 N7 1.911(3) . ?
Co2 N12 1.914(3) . ?
Co2 Co3 2.2270(6) . ?
Co3 N18 1.928(3) . ?
Co3 N3 1.932(3) . ?
Co3 N13 1.934(3) . ?
Co3 N8 1.934(3) . ?
Co3 Co4 2.2313(6) . ?
Co4 N9 1.908(3) . ?
Co4 N14 1.909(3) . ?
Co4 N19 1.910(3) . ?
Co4 N4 1.927(3) . ?
Co4 Co5 2.2861(6) . ?
Co5 N20 1.975(3) . ?
Co5 N5 1.982(3) . ?
Co5 N15 1.985(3) . ?
Co5 N10 2.006(3) . ?
Co5 C62 2.038(4) . ?
N1 C1 1.352(5) . ?
N1 C5 1.378(5) . ?
N2 C5 1.367(4) . ?
N2 C6 1.379(4) . ?
N3 C10 1.363(4) . ?
N3 C6 1.372(4) . ?
N4 C11 1.360(4) . ?
N4 C10 1.376(4) . ?
N5 C15 1.349(5) . ?
N5 C11 1.373(4) . ?
N6 C16 1.349(5) . ?
N6 C20 1.366(4) . ?
N7 C20 1.359(4) . ?
N7 C21 1.371(4) . ?
N8 C21 1.360(4) . ?
N8 C25 1.371(4) . ?
N9 C26 1.367(4) . ?
N9 C25 1.372(4) . ?
N10 C30 1.350(5) . ?
N10 C26 1.373(4) . ?
N11 C31 1.350(5) . ?
N11 C35 1.371(5) . ?
N12 C35 1.364(5) . ?
N12 C36 1.372(5) . ?
N13 C36 1.361(4) . ?
N13 C40 1.373(4) . ?
N14 C41 1.365(5) . ?
N14 C40 1.372(4) . ?
N15 C45 1.352(4) . ?
N15 C41 1.364(5) . ?
N16 C46 1.352(4) . ?
N16 C50 1.371(4) . ?
N17 C50 1.365(4) . ?
N17 C51 1.372(4) . ?
N18 C51 1.364(4) . ?
N18 C55 1.375(4) . ?
N19 C56 1.372(4) . ?
N19 C55 1.373(4) . ?
N20 C60 1.355(4) . ?
N20 C56 1.363(4) . ?
N21 C61 1.138(5) . ?
N22 C62 1.135(5) . ?
C1 C2 1.367(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.370(5) . ?
C4 C5 1.403(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.398(5) . ?
C11 C12 1.413(5) . ?
C12 C13 1.368(5) . ?
C13 C14 1.389(6) . ?
C14 C15 1.373(5) . ?
C16 C17 1.371(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.379(5) . ?
C19 C20 1.408(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.401(5) . ?
C26 C27 1.406(5) . ?
C27 C28 1.375(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.373(6) . ?
C31 C32 1.376(6) . ?
C32 C33 1.404(6) . ?
C33 C34 1.366(6) . ?
C34 C35 1.412(5) . ?
C36 C37 1.395(5) . ?
C37 C38 1.381(6) . ?
C38 C39 1.382(6) . ?
C39 C40 1.398(5) . ?
C41 C42 1.418(5) . ?
C42 C43 1.364(5) . ?
C43 C44 1.388(6) . ?
C44 C45 1.364(5) . ?
C46 C47 1.371(5) . ?
C47 C48 1.394(6) . ?
C48 C49 1.370(5) . ?
C49 C50 1.407(5) . ?
C51 C52 1.401(5) . ?
C52 C53 1.392(5) . ?
C53 C54 1.387(5) . ?
C54 C55 1.393(5) . ?
C56 C57 1.407(5) . ?
C57 C58 1.376(5) . ?
C58 C59 1.393(6) . ?
C59 C60 1.366(5) . ?
C63 Cl2 1.724(6) . ?
C63 Cl1 1.753(5) . ?
C64 Cl3 1.733(5) . ?
C64 Cl4 1.762(7) . ?
C65 Cl6 1.754(5) . ?
C65 Cl5 1.769(6) . ?
O1 C67 1.436(7) . ?
O1 C68 1.560(10) . ?
C66 C67 1.365(10) . ?
C68 C69 1.529(12) . ?
