#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301902.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_4301902
loop_
_publ_author_name
'Louise N. Dawe'
'Konstantin V. Shuvaev'
'Laurence K. Thompson'
_publ_section_title
;
Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3323
_journal_page_last               3341
_journal_paper_doi               10.1021/ic801078h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C49.5 H72.5 Co4 N32 O38.75'
_chemical_formula_weight         1971.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                103.9950(10)
_cell_angle_beta                 94.291(2)
_cell_angle_gamma                115.018(3)
_cell_formula_units_Z            2
_cell_length_a                   13.182(2)
_cell_length_b                   15.536(3)
_cell_length_c                   22.573(3)
_cell_measurement_reflns_used    13463
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.8854
_cell_measurement_theta_min      2.6352
_cell_volume                     3981.5(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33863
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.7705
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2023
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         16309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0914
_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)+(0.0876P)²+14.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                12965
_reflns_number_total             16309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801078h_si_001_2.cif
_cod_data_source_block           shelxl_(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_cell_volume        3981.5(10)
_cod_original_formula_sum        'C49.50 H72.50 Co4 N32 O38.75'
_cod_database_code               4301902
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76475(6) 0.17783(6) 0.11249(4) 0.02882(19) Uani 1 1 d . . .
Co2 Co 0.60564(6) 0.32629(6) 0.18718(3) 0.02785(19) Uani 1 1 d . . .
Co3 Co 0.81693(6) 0.45127(6) 0.34659(3) 0.02709(19) Uani 1 1 d . . .
Co4 Co 0.99377(6) 0.33411(6) 0.26125(3) 0.02731(19) Uani 1 1 d . . .
O1 O 0.6888(7) -0.2345(5) 0.1761(3) 0.092(2) Uani 1 1 d . . .
O2 O 0.8378(5) -0.1313(4) 0.1465(3) 0.0700(18) Uani 1 1 d . . .
O3 O 0.6539(3) 0.2080(3) 0.16575(18) 0.0292(8) Uani 1 1 d . . .
O4 O 0.4587(4) 0.3410(3) 0.4688(2) 0.0403(10) Uani 1 1 d . . .
O5 O 0.4673(3) 0.2222(3) 0.50684(19) 0.0364(10) Uani 1 1 d . . .
O6 O 0.8669(3) 0.3406(3) 0.31186(17) 0.0284(8) Uani 1 1 d . . .
O7 O 0.6077(4) 0.2214(4) -0.1049(2) 0.0537(13) Uani 1 1 d . . .
O8 O 0.6950(5) 0.3827(4) -0.0987(2) 0.0522(13) Uani 1 1 d . . .
O9 O 0.8989(3) 0.3048(3) 0.17295(18) 0.0314(9) Uani 1 1 d . . .
O10 O 1.2355(4) 0.7839(3) 0.4546(2) 0.0450(11) Uani 1 1 d . . .
O11 O 1.2269(4) 0.8994(3) 0.4136(2) 0.0461(12) Uani 1 1 d . . .
O12 O 0.7575(3) 0.4328(3) 0.25333(18) 0.0309(9) Uani 1 1 d . . .
O13 O 0.8805(4) 0.1438(4) 0.0684(3) 0.0559(13) Uani 1 1 d . . .
O14 O 0.6278(4) 0.0662(3) 0.0451(2) 0.0421(11) Uani 1 1 d . . .
O15 O 0.7362(4) 0.5387(4) 0.3748(2) 0.0537(13) Uani 1 1 d . . .
O16 O 0.9096(4) 0.4865(3) 0.4343(2) 0.0502(13) Uani 1 1 d . . .
O17 O 0.2239(9) 0.1137(7) 0.4060(5) 0.147(4) Uani 1 1 d . . .
O18 O 0.2071(5) 0.2160(5) 0.3641(3) 0.0648(15) Uani 1 1 d . . .
O19 O 0.1641(8) 0.2194(12) 0.4529(4) 0.175(6) Uani 1 1 d . . .
O20 O 0.4997(5) 0.7771(4) 0.3147(3) 0.0650(15) Uani 1 1 d . . .
O21 O 0.3777(4) 0.8279(4) 0.3416(3) 0.0728(18) Uani 1 1 d . . .
O22 O 0.5574(5) 0.9303(4) 0.3673(3) 0.0686(16) Uani 1 1 d . . .
O23 O 0.4143(4) 0.4809(4) 0.0469(2) 0.0503(12) Uani 1 1 d . . .
O24 O 0.3247(6) 0.3996(5) 0.1067(3) 0.0765(19) Uani 1 1 d . . .
O25 O 0.2361(5) 0.3729(5) 0.0145(3) 0.0731(18) Uani 1 1 d . . .
O26 O 0.1888(12) 0.7430(12) 0.1843(8) 0.220(8) Uani 1 1 d . . .
O27 O 0.1392(11) 0.8461(9) 0.1746(6) 0.164(5) Uani 1 1 d . . .
O28 O 0.0861(12) 0.7173(13) 0.1039(5) 0.210(9) Uani 1 1 d . . .
O29 O 0.9166(7) -0.0098(6) 0.0700(4) 0.073(2) Uani 0.75 1 d P . .
O30 O 0.7967(9) 0.7185(7) 0.3600(4) 0.087(3) Uani 0.75 1 d P . .
O31 O 0.9056(4) 0.3482(3) 0.4885(2) 0.0472(12) Uani 1 1 d . . .
O32 O 0.4291(4) -0.0462(4) 0.0774(2) 0.0439(11) Uani 1 1 d . . .
O33 O 0.5723(5) 0.5176(4) 0.4371(3) 0.0637(15) Uani 1 1 d . . .
O34 O 0.7950(5) 0.9887(5) 0.3784(4) 0.087(2) Uani 1 1 d . . .
O35 O 0.3336(6) 0.9706(5) 0.2897(3) 0.0805(19) Uani 1 1 d . . .
O36 O -0.0082(6) 0.7183(5) -0.0150(4) 0.059(2) Uani 0.75 1 d P . .
O37 O 0.0987(6) -0.0303(6) 0.2934(4) 0.103(3) Uani 1 1 d . . .
O38 O 0.9512(8) 0.1983(9) 0.4549(5) 0.158(5) Uani 1 1 d . . .
O39 O 0.8766(11) 0.8974(13) 0.4530(8) 0.108(6) Uani 0.50 1 d P . .
O40 O 0.2569(9) 0.9889(6) 0.1174(6) 0.174(6) Uani 1 1 d . . .
N1 N 0.7560(4) -0.0022(4) 0.1538(2) 0.0374(12) Uani 1 1 d . . .
N2 N 0.7215(4) 0.0691(4) 0.1617(2) 0.0326(11) Uani 1 1 d . . .
N3 N 0.5367(4) 0.1517(4) 0.2343(2) 0.0303(10) Uani 1 1 d . . .
N4 N 0.5205(4) 0.2346(4) 0.2356(2) 0.0283(10) Uani 1 1 d . . .
N5 N 0.3840(4) 0.1840(4) 0.2967(2) 0.0384(12) Uani 1 1 d . . .
H1 H 0.3903 0.1292 0.2946 0.046 Uiso 1 1 calc R . .
H2 H 0.3361 0.1971 0.3178 0.046 Uiso 1 1 calc R . .
N6 N 0.3839(6) 0.4668(5) 0.3108(3) 0.0553(16) Uani 1 1 d . . .
N7 N 0.4990(4) 0.3902(4) 0.2332(2) 0.0329(11) Uani 1 1 d . . .
N8 N 0.6211(4) 0.3329(4) 0.4036(2) 0.0293(10) Uani 1 1 d . . .
N9 N 0.6983(4) 0.3266(3) 0.3702(2) 0.0268(10) Uani 1 1 d . . .
N10 N 0.8402(4) 0.1838(4) 0.3148(2) 0.0301(10) Uani 1 1 d . . .
N11 N 0.9281(4) 0.2045(3) 0.2812(2) 0.0277(10) Uani 1 1 d . . .
N12 N 0.9422(4) 0.0618(4) 0.2883(2) 0.0368(12) Uani 1 1 d . . .
H3 H 0.8878 0.0455 0.3098 0.044 Uiso 1 1 calc R . .
H4 H 0.9770 0.0243 0.2787 0.044 Uiso 1 1 calc R . .
N13 N 1.1786(5) 0.1331(5) 0.1653(3) 0.0530(16) Uani 1 1 d . . .
N14 N 1.0859(4) 0.2564(4) 0.2197(2) 0.0307(10) Uani 1 1 d . . .
N15 N 0.7282(4) 0.2666(4) 0.0100(2) 0.0343(11) Uani 1 1 d . . .
N16 N 0.7907(4) 0.2860(4) 0.0654(2) 0.0319(11) Uani 1 1 d . . .
N17 N 1.0235(4) 0.4708(4) 0.1851(2) 0.0342(11) Uani 1 1 d . . .
N18 N 1.0646(4) 0.4628(4) 0.2408(2) 0.0319(11) Uani 1 1 d . . .
N19 N 1.2086(5) 0.6265(4) 0.2647(3) 0.0461(14) Uani 1 1 d . . .
H5 H 1.1849 0.6336 0.2295 0.055 Uiso 1 1 calc R . .
H6 H 1.2685 0.6760 0.2916 0.055 Uiso 1 1 calc R . .
N20 N 1.3031(5) 0.5852(5) 0.4384(3) 0.0463(14) Uani 1 1 d . . .
N21 N 1.1311(4) 0.4341(4) 0.3401(2) 0.0347(11) Uani 1 1 d . . .
N22 N 1.0340(4) 0.6481(4) 0.3740(2) 0.0291(10) Uani 1 1 d . . .
N23 N 0.9428(4) 0.5790(3) 0.3306(2) 0.0288(10) Uani 1 1 d . . .
N24 N 0.7760(4) 0.5218(4) 0.1827(2) 0.0328(11) Uani 1 1 d . . .
N25 N 0.6799(4) 0.4343(4) 0.1485(2) 0.0330(11) Uani 1 1 d . . .
N26 N 0.6674(5) 0.5103(4) 0.0731(3) 0.0473(15) Uani 1 1 d . . .
H7 H 0.7278 0.5664 0.0941 0.057 Uiso 1 1 calc R . .
H8 H 0.6309 0.5052 0.0372 0.057 Uiso 1 1 calc R . .
N27 N 0.3918(5) 0.2207(5) -0.0293(3) 0.0451(14) Uani 1 1 d . . .
N28 N 0.5019(4) 0.2702(4) 0.0935(2) 0.0316(11) Uani 1 1 d . . .
N29 N 0.1978(7) 0.1816(8) 0.4076(5) 0.085(3) Uani 1 1 d . . .
N30 N 0.4795(5) 0.8463(5) 0.3419(3) 0.0476(14) Uani 1 1 d . . .
N31 N 0.3239(6) 0.4176(5) 0.0572(3) 0.0502(15) Uani 1 1 d . . .
N32 N 0.1370(11) 0.7618(9) 0.1512(7) 0.108(4) Uani 1 1 d . . .
C1 C 0.8759(13) -0.2095(11) 0.1333(7) 0.144(6) Uani 1 1 d . . .
H9 H 0.9254 -0.2020 0.1708 0.173 Uiso 1 1 calc R . .
H10 H 0.9185 -0.2032 0.0994 0.173 Uiso 1 1 calc R . .
H11 H 0.8092 -0.2753 0.1208 0.173 Uiso 1 1 calc R . .
C2 C 0.7431(8) -0.1573(7) 0.1671(4) 0.057(2) Uani 1 1 d . . .
C3 C 0.7055(6) -0.0759(5) 0.1784(3) 0.0448(17) Uani 1 1 d . . .
C4 C 0.6194(6) -0.0835(5) 0.2130(3) 0.0456(16) Uani 1 1 d . . .
H12 H 0.5855 -0.1377 0.2294 0.055 Uiso 1 1 calc R . .
C5 C 0.5871(5) -0.0101(5) 0.2220(3) 0.0373(14) Uani 1 1 d . . .
H13 H 0.5311 -0.0097 0.2460 0.045 Uiso 1 1 calc R . .
C6 C 0.6396(5) 0.0659(4) 0.1943(2) 0.0285(12) Uani 1 1 d . . .
C7 C 0.6085(5) 0.1482(4) 0.1984(2) 0.0281(12) Uani 1 1 d . . .
C8 C 0.4470(5) 0.2469(5) 0.2680(3) 0.0318(13) Uani 1 1 d . . .
C9 C 0.4412(5) 0.3411(5) 0.2708(3) 0.0349(13) Uani 1 1 d . . .
C10 C 0.3838(6) 0.3800(6) 0.3092(3) 0.0498(18) Uani 1 1 d . . .
H14 H 0.3429 0.3439 0.3353 0.060 Uiso 1 1 calc R . .
C11 C 0.4406(6) 0.5136(6) 0.2741(3) 0.0482(17) Uani 1 1 d . . .
H15 H 0.4419 0.5752 0.2742 0.058 Uiso 1 1 calc R . .
C12 C 0.4997(6) 0.4772(5) 0.2348(3) 0.0444(16) Uani 1 1 d . . .
H16 H 0.5404 0.5142 0.2092 0.053 Uiso 1 1 calc R . .
C13 C 0.3984(6) 0.2420(6) 0.5515(3) 0.0507(18) Uani 1 1 d . . .
H17 H 0.4491 0.2920 0.5902 0.061 Uiso 1 1 calc R . .
H18 H 0.3500 0.1802 0.5603 0.061 Uiso 1 1 calc R . .
H19 H 0.3501 0.2669 0.5337 0.061 Uiso 1 1 calc R . .
C14 C 0.4932(5) 0.2802(5) 0.4700(3) 0.0330(13) Uani 1 1 d . . .
C15 C 0.5704(5) 0.2608(4) 0.4292(3) 0.0291(12) Uani 1 1 d . . .
C16 C 0.5894(5) 0.1772(4) 0.4207(3) 0.0338(13) Uani 1 1 d . . .
H20 H 0.5505 0.1270 0.4394 0.041 Uiso 1 1 calc R . .
C17 C 0.6660(5) 0.1699(4) 0.3844(3) 0.0323(13) Uani 1 1 d . . .
H21 H 0.6805 0.1136 0.3757 0.039 Uiso 1 1 calc R . .
C18 C 0.7219(5) 0.2497(4) 0.3609(2) 0.0268(11) Uani 1 1 d . . .
C19 C 0.8156(4) 0.2576(4) 0.3267(2) 0.0263(11) Uani 1 1 d . . .
C20 C 0.9720(5) 0.1426(4) 0.2703(3) 0.0297(12) Uani 1 1 d . . .
C21 C 1.0577(5) 0.1687(4) 0.2303(3) 0.0306(12) Uani 1 1 d . . .
C22 C 1.1048(6) 0.1084(5) 0.2034(3) 0.0456(16) Uani 1 1 d . . .
H22 H 1.0842 0.0470 0.2122 0.055 Uiso 1 1 calc R . .
C23 C 1.2029(6) 0.2191(6) 0.1540(3) 0.0474(17) Uani 1 1 d . . .
H23 H 1.2533 0.2387 0.1265 0.057 Uiso 1 1 calc R . .
C24 C 1.1577(5) 0.2809(5) 0.1808(3) 0.0409(15) Uani 1 1 d . . .
H24 H 1.1778 0.3418 0.1715 0.049 Uiso 1 1 calc R . .
C25 C 0.6183(8) 0.3580(7) -0.1579(3) 0.065(2) Uani 1 1 d . . .
H25 H 0.6531 0.3410 -0.1929 0.078 Uiso 1 1 calc R . .
H26 H 0.6059 0.4155 -0.1591 0.078 Uiso 1 1 calc R . .
H27 H 0.5448 0.3010 -0.1610 0.078 Uiso 1 1 calc R . .
C26 C 0.6769(6) 0.3060(6) -0.0789(3) 0.0414(15) Uani 1 1 d . . .
C27 C 0.7550(5) 0.3378(5) -0.0166(3) 0.0372(14) Uani 1 1 d . . .
C28 C 0.8439(6) 0.4341(5) 0.0101(3) 0.0452(16) Uani 1 1 d . . .
H28 H 0.8598 0.4839 -0.0102 0.054 Uiso 1 1 calc R . .
C29 C 0.9078(5) 0.4538(5) 0.0678(3) 0.0387(14) Uani 1 1 d . . .
H29 H 0.9698 0.5176 0.0885 0.046 Uiso 1 1 calc R . .
C30 C 0.8775(5) 0.3768(5) 0.0938(3) 0.0316(12) Uani 1 1 d . . .
C31 C 0.9381(5) 0.3854(5) 0.1545(3) 0.0311(12) Uani 1 1 d . . .
C32 C 1.1542(5) 0.5414(4) 0.2770(3) 0.0324(13) Uani 1 1 d . . .
C33 C 1.1905(5) 0.5276(5) 0.3371(3) 0.0342(13) Uani 1 1 d . . .
C34 C 1.2752(5) 0.6023(5) 0.3857(3) 0.0366(14) Uani 1 1 d . . .
H30 H 1.3145 0.6672 0.3817 0.044 Uiso 1 1 calc R . .
C35 C 1.2446(6) 0.4931(5) 0.4411(3) 0.0456(16) Uani 1 1 d . . .
H31 H 1.2613 0.4785 0.4780 0.055 Uiso 1 1 calc R . .
C36 C 1.1601(6) 0.4174(5) 0.3923(3) 0.0444(16) Uani 1 1 d . . .
H32 H 1.1222 0.3523 0.3962 0.053 Uiso 1 1 calc R . .
C37 C 1.3271(6) 0.9750(5) 0.4600(4) 0.059(2) Uani 1 1 d . . .
H33 H 1.3031 1.0011 0.4975 0.070 Uiso 1 1 calc R . .
H34 H 1.3699 1.0295 0.4433 0.070 Uiso 1 1 calc R . .
H35 H 1.3759 0.9456 0.4707 0.070 Uiso 1 1 calc R . .
C38 C 1.1928(5) 0.8079(5) 0.4160(3) 0.0357(13) Uani 1 1 d . . .
C39 C 1.0932(5) 0.7349(4) 0.3641(3) 0.0336(13) Uani 1 1 d . . .
C40 C 1.0682(6) 0.7571(5) 0.3104(3) 0.0492(18) Uani 1 1 d . . .
H36 H 1.1124 0.8207 0.3056 0.059 Uiso 1 1 calc R . .
C41 C 0.9774(5) 0.6839(5) 0.2647(3) 0.0446(17) Uani 1 1 d . . .
H37 H 0.9589 0.6934 0.2261 0.054 Uiso 1 1 calc R . .
C42 C 0.9140(5) 0.5954(4) 0.2774(3) 0.0311(12) Uani 1 1 d . . .
C43 C 0.8096(5) 0.5117(4) 0.2355(3) 0.0291(12) Uani 1 1 d . . .
C44 C 0.6315(5) 0.4338(5) 0.0956(3) 0.0326(13) Uani 1 1 d . . .
C45 C 0.5322(5) 0.3371(5) 0.0617(3) 0.0318(12) Uani 1 1 d . . .
C46 C 0.4762(5) 0.3128(5) 0.0008(3) 0.0360(13) Uani 1 1 d . . .
H38 H 0.4980 0.3623 -0.0199 0.043 Uiso 1 1 calc R . .
C47 C 0.3657(6) 0.1559(6) 0.0030(4) 0.0513(18) Uani 1 1 d . . .
H39 H 0.3077 0.0898 -0.0169 0.062 Uiso 1 1 calc R . .
C48 C 0.4182(5) 0.1792(5) 0.0641(3) 0.0413(15) Uani 1 1 d . . .
H40 H 0.3945 0.1301 0.0851 0.050 Uiso 1 1 calc R . .
C49 C 0.9310(14) -0.0826(14) 0.0283(8) 0.123(7) Uani 0.75 1 d P . .
H41 H 0.9090 -0.1410 0.0432 0.147 Uiso 1 1 calc R . .
H42 H 1.0114 -0.0570 0.0246 0.147 Uiso 1 1 calc R . .
H43 H 0.8830 -0.1015 -0.0125 0.147 Uiso 1 1 calc R . .
C50 C 0.7600(14) 0.7402(11) 0.3075(7) 0.096(5) Uani 0.75 1 d P . .
H44 H 0.7988 0.7253 0.2740 0.116 Uiso 1 1 calc R . .
H45 H 0.7785 0.8110 0.3190 0.116 Uiso 1 1 calc R . .
H46 H 0.6772 0.6995 0.2932 0.116 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'
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'
O O 0.0106 0.0060 '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
O14 Co1 O13 92.4(2) . . ?
O14 Co1 O9 170.89(18) . . ?
O13 Co1 O9 89.40(19) . . ?
O14 Co1 O3 90.57(17) . . ?
O13 Co1 O3 173.4(2) . . ?
O9 Co1 O3 88.54(15) . . ?
O14 Co1 N16 94.11(19) . . ?
O13 Co1 N16 88.7(2) . . ?
O9 Co1 N16 77.01(17) . . ?
O3 Co1 N16 96.92(17) . . ?
O14 Co1 N2 83.64(18) . . ?
O13 Co1 N2 97.2(2) . . ?
O9 Co1 N2 104.99(17) . . ?
O3 Co1 N2 77.29(18) . . ?
N16 Co1 N2 173.73(19) . . ?
N25 Co2 N4 169.3(2) . . ?
N25 Co2 O12 75.11(17) . . ?
N4 Co2 O12 102.69(17) . . ?
N25 Co2 O3 115.45(18) . . ?
N4 Co2 O3 75.12(17) . . ?
O12 Co2 O3 96.54(15) . . ?
N25 Co2 N28 75.14(19) . . ?
N4 Co2 N28 107.67(19) . . ?
O12 Co2 N28 149.64(17) . . ?
O3 Co2 N28 90.79(17) . . ?
N25 Co2 N7 95.3(2) . . ?
N4 Co2 N7 74.22(19) . . ?
O12 Co2 N7 93.04(17) . . ?
O3 Co2 N7 149.19(18) . . ?
N28 Co2 N7 95.57(18) . . ?
O16 Co3 O15 95.2(2) . . ?
O16 Co3 O6 90.69(19) . . ?
O15 Co3 O6 169.08(18) . . ?
O16 Co3 O12 167.59(18) . . ?
O15 Co3 O12 89.63(19) . . ?
O6 Co3 O12 86.52(15) . . ?
O16 Co3 N23 91.66(18) . . ?
O15 Co3 N23 85.46(19) . . ?
O6 Co3 N23 103.61(17) . . ?
O12 Co3 N23 77.29(16) . . ?
O16 Co3 N9 83.66(18) . . ?
O15 Co3 N9 94.67(19) . . ?
O6 Co3 N9 76.79(17) . . ?
O12 Co3 N9 107.39(16) . . ?
N23 Co3 N9 175.32(17) . . ?
N18 Co4 N11 177.8(2) . . ?
N18 Co4 O9 75.10(17) . . ?
N11 Co4 O9 105.60(17) . . ?
N18 Co4 O6 106.31(18) . . ?
N11 Co4 O6 75.74(17) . . ?
O9 Co4 O6 96.03(15) . . ?
N18 Co4 N21 75.5(2) . . ?
N11 Co4 N21 103.77(19) . . ?
O9 Co4 N21 150.59(19) . . ?
O6 Co4 N21 92.75(17) . . ?
N18 Co4 N14 103.0(2) . . ?
N11 Co4 N14 75.00(19) . . ?
O9 Co4 N14 91.20(17) . . ?
O6 Co4 N14 150.73(18) . . ?
N21 Co4 N14 94.72(18) . . ?
C2 O2 C1 113.6(9) . . ?
C7 O3 Co1 116.0(4) . . ?
C7 O3 Co2 109.1(3) . . ?
Co1 O3 Co2 134.6(2) . . ?
C14 O5 C13 114.5(5) . . ?
C19 O6 Co3 116.1(3) . . ?
C19 O6 Co4 109.9(3) . . ?
Co3 O6 Co4 133.88(19) . . ?
C26 O8 C25 113.9(6) . . ?
C31 O9 Co1 116.9(4) . . ?
C31 O9 Co4 110.4(3) . . ?
Co1 O9 Co4 132.7(2) . . ?
C38 O11 C37 115.2(5) . . ?
C43 O12 Co3 114.4(3) . . ?
C43 O12 Co2 110.7(3) . . ?
Co3 O12 Co2 133.0(2) . . ?
C3 N1 N2 118.1(6) . . ?
C6 N2 N1 120.2(5) . . ?
C6 N2 Co1 114.0(4) . . ?
N1 N2 Co1 124.9(4) . . ?
C7 N3 N4 108.7(5) . . ?
C8 N4 N3 116.4(5) . . ?
C8 N4 Co2 123.8(4) . . ?
N3 N4 Co2 119.8(3) . . ?
C11 N6 C10 116.8(6) . . ?
C12 N7 C9 117.7(6) . . ?
C12 N7 Co2 127.8(5) . . ?
C9 N7 Co2 113.6(4) . . ?
C15 N8 N9 117.7(5) . . ?
C18 N9 N8 121.6(5) . . ?
C18 N9 Co3 115.0(4) . . ?
N8 N9 Co3 122.0(4) . . ?
C19 N10 N11 108.7(5) . . ?
C20 N11 N10 117.2(5) . . ?
C20 N11 Co4 122.8(4) . . ?
N10 N11 Co4 119.5(4) . . ?
C23 N13 C22 116.0(6) . . ?
C24 N14 C21 117.5(5) . . ?
C24 N14 Co4 127.9(5) . . ?
C21 N14 Co4 114.3(4) . . ?
C27 N15 N16 118.6(5) . . ?
N15 N16 C30 120.6(5) . . ?
N15 N16 Co1 123.5(4) . . ?
C30 N16 Co1 115.8(4) . . ?
C31 N17 N18 107.9(5) . . ?
C32 N18 N17 116.4(5) . . ?
C32 N18 Co4 122.7(4) . . ?
N17 N18 Co4 120.8(4) . . ?
C35 N20 C34 116.3(6) . . ?
C36 N21 C33 116.2(5) . . ?
C36 N21 Co4 128.6(5) . . ?
C33 N21 Co4 115.0(4) . . ?
C39 N22 N23 117.8(5) . . ?
N22 N23 C42 121.2(5) . . ?
N22 N23 Co3 123.1(4) . . ?
C42 N23 Co3 114.6(4) . . ?
C43 N24 N25 109.1(5) . . ?
C44 N25 N24 117.0(5) . . ?
C44 N25 Co2 122.2(4) . . ?
N24 N25 Co2 119.9(4) . . ?
C47 N27 C46 115.6(6) . . ?
C48 N28 C45 117.5(5) . . ?
C48 N28 Co2 128.6(4) . . ?
C45 N28 Co2 113.8(4) . . ?
O18 N29 O17 119.0(12) . . ?
O18 N29 O19 117.5(12) . . ?
O17 N29 O19 123.4(12) . . ?
O22 N30 O20 120.9(7) . . ?
O22 N30 O21 121.1(7) . . ?
O20 N30 O21 118.0(6) . . ?
O24 N31 O25 121.9(7) . . ?
O24 N31 O23 119.9(7) . . ?
O25 N31 O23 118.1(6) . . ?
O28 N32 O26 129.3(17) . . ?
O28 N32 O27 117.7(14) . . ?
O26 N32 O27 113.0(18) . . ?
O1 C2 O2 126.5(8) . . ?
O1 C2 C3 121.6(9) . . ?
O2 C2 C3 111.8(8) . . ?
N1 C3 C4 124.4(6) . . ?
N1 C3 C2 117.2(7) . . ?
C4 C3 C2 118.3(7) . . ?
C5 C4 C3 117.0(7) . . ?
C4 C5 C6 117.7(6) . . ?
N2 C6 C5 122.5(6) . . ?
N2 C6 C7 114.5(5) . . ?
C5 C6 C7 123.0(5) . . ?
N3 C7 O3 127.0(5) . . ?
N3 C7 C6 115.6(5) . . ?
O3 C7 C6 117.5(5) . . ?
N4 C8 N5 124.9(6) . . ?
N4 C8 C9 112.8(5) . . ?
N5 C8 C9 122.2(5) . . ?
N7 C9 C10 120.1(7) . . ?
N7 C9 C8 114.9(5) . . ?
C10 C9 C8 124.9(6) . . ?
N6 C10 C9 122.2(7) . . ?
N6 C11 C12 122.9(7) . . ?
N7 C12 C11 120.2(7) . . ?
O4 C14 O5 125.0(6) . . ?
O4 C14 C15 123.7(6) . . ?
O5 C14 C15 111.4(5) . . ?
N8 C15 C16 123.9(5) . . ?
N8 C15 C14 112.9(5) . . ?
C16 C15 C14 123.2(5) . . ?
C17 C16 C15 117.8(5) . . ?
C16 C17 C18 116.6(5) . . ?
N9 C18 C17 122.3(5) . . ?
N9 C18 C19 114.8(5) . . ?
C17 C18 C19 122.8(5) . . ?
N10 C19 O6 126.1(5) . . ?
N10 C19 C18 117.6(5) . . ?
O6 C19 C18 116.3(5) . . ?
N11 C20 N12 126.5(6) . . ?
N11 C20 C21 111.7(5) . . ?
N12 C20 C21 121.6(5) . . ?
N14 C21 C22 120.4(6) . . ?
N14 C21 C20 115.1(5) . . ?
C22 C21 C20 124.4(6) . . ?
N13 C22 C21 122.5(7) . . ?
N13 C23 C24 122.4(6) . . ?
N14 C24 C23 121.1(7) . . ?
O7 C26 O8 126.0(6) . . ?
O7 C26 C27 123.1(6) . . ?
O8 C26 C27 110.9(6) . . ?
N15 C27 C28 124.0(6) . . ?
N15 C27 C26 113.2(6) . . ?
C28 C27 C26 122.8(6) . . ?
C29 C28 C27 116.9(6) . . ?
C30 C29 C28 117.2(6) . . ?
N16 C30 C29 122.6(6) . . ?
N16 C30 C31 113.7(5) . . ?
C29 C30 C31 123.7(6) . . ?
N17 C31 O9 125.8(5) . . ?
N17 C31 C30 117.7(5) . . ?
O9 C31 C30 116.5(5) . . ?
N18 C32 N19 125.7(6) . . ?
N18 C32 C33 112.9(5) . . ?
N19 C32 C33 121.4(5) . . ?
N21 C33 C34 122.1(6) . . ?
N21 C33 C32 113.6(5) . . ?
C34 C33 C32 124.3(6) . . ?
N20 C34 C33 121.4(6) . . ?
N20 C35 C36 122.7(7) . . ?
N21 C36 C35 121.2(7) . . ?
O10 C38 O11 125.3(6) . . ?
O10 C38 C39 123.5(6) . . ?
O11 C38 C39 111.2(5) . . ?
N22 C39 C40 124.1(5) . . ?
N22 C39 C38 113.7(5) . . ?
C40 C39 C38 122.2(6) . . ?
C41 C40 C39 117.6(6) . . ?
C40 C41 C42 117.1(6) . . ?
N23 C42 C41 122.0(5) . . ?
N23 C42 C43 113.7(5) . . ?
C41 C42 C43 124.3(5) . . ?
O12 C43 N24 124.6(5) . . ?
O12 C43 C42 118.0(5) . . ?
N24 C43 C42 117.4(5) . . ?
N25 C44 N26 124.4(6) . . ?
N25 C44 C45 113.2(5) . . ?
N26 C44 C45 122.4(5) . . ?
N28 C45 C46 121.2(6) . . ?
N28 C45 C44 114.5(5) . . ?
C46 C45 C44 124.3(6) . . ?
N27 C46 C45 121.6(6) . . ?
N27 C47 C48 123.7(7) . . ?
N28 C48 C47 120.4(6) . . ?
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 O14 2.060(4) . ?
Co1 O13 2.063(5) . ?
Co1 O9 2.066(4) . ?
Co1 O3 2.091(4) . ?
Co1 N16 2.122(5) . ?
Co1 N2 2.146(5) . ?
Co2 N25 1.996(5) . ?
Co2 N4 2.017(5) . ?
Co2 O12 2.129(4) . ?
Co2 O3 2.150(4) . ?
Co2 N28 2.184(5) . ?
Co2 N7 2.222(5) . ?
Co3 O16 2.064(4) . ?
Co3 O15 2.070(5) . ?
Co3 O6 2.095(4) . ?
Co3 O12 2.097(4) . ?
Co3 N23 2.115(5) . ?
Co3 N9 2.131(5) . ?
Co4 N18 2.003(5) . ?
Co4 N11 2.007(5) . ?
Co4 O9 2.109(4) . ?
Co4 O6 2.118(4) . ?
Co4 N21 2.159(5) . ?
Co4 N14 2.162(5) . ?
O1 C2 1.186(11) . ?
O2 C2 1.299(11) . ?
O2 C1 1.477(11) . ?
O3 C7 1.300(7) . ?
O4 C14 1.214(8) . ?
O5 C14 1.328(7) . ?
O5 C13 1.468(8) . ?
O6 C19 1.318(7) . ?
O7 C26 1.198(8) . ?
O8 C26 1.307(8) . ?
O8 C25 1.476(8) . ?
O9 C31 1.321(7) . ?
O10 C38 1.215(8) . ?
O11 C38 1.315(7) . ?
O11 C37 1.452(8) . ?
O12 C43 1.306(7) . ?
O17 N29 1.233(13) . ?
O18 N29 1.216(10) . ?
O19 N29 1.259(13) . ?
O20 N30 1.245(8) . ?
O21 N30 1.247(8) . ?
O22 N30 1.226(7) . ?
O23 N31 1.265(7) . ?
O24 N31 1.217(7) . ?
O25 N31 1.257(8) . ?
O26 N32 1.142(15) . ?
O27 N32 1.276(13) . ?
O28 N32 1.101(16) . ?
O29 C49 1.377(16) . ?
O30 C50 1.414(17) . ?
N1 C3 1.333(9) . ?
N1 N2 1.345(7) . ?
N2 C6 1.341(8) . ?
N3 C7 1.300(7) . ?
N3 N4 1.386(7) . ?
N4 C8 1.306(7) . ?
N5 C8 1.328(8) . ?
N6 C11 1.302(10) . ?
N6 C10 1.341(10) . ?
N7 C12 1.339(8) . ?
N7 C9 1.344(8) . ?
N8 C15 1.333(7) . ?
N8 N9 1.333(6) . ?
N9 C18 1.332(7) . ?
N10 C19 1.294(7) . ?
N10 N11 1.398(6) . ?
N11 C20 1.303(7) . ?
N12 C20 1.322(7) . ?
N13 C23 1.329(10) . ?
N13 C22 1.343(9) . ?
N14 C24 1.339(8) . ?
N14 C21 1.339(7) . ?
N15 C27 1.317(8) . ?
N15 N16 1.336(6) . ?
N16 C30 1.340(8) . ?
N17 C31 1.297(7) . ?
N17 N18 1.387(7) . ?
N18 C32 1.306(7) . ?
N19 C32 1.320(8) . ?
N20 C35 1.328(9) . ?
N20 C34 1.337(9) . ?
N21 C36 1.329(8) . ?
N21 C33 1.350(8) . ?
N22 C39 1.327(7) . ?
N22 N23 1.335(6) . ?
N23 C42 1.346(7) . ?
N24 C43 1.307(7) . ?
N24 N25 1.392(7) . ?
N25 C44 1.308(7) . ?
N26 C44 1.320(8) . ?
N27 C47 1.330(9) . ?
N27 C46 1.348(8) . ?
N28 C48 1.332(8) . ?
N28 C45 1.343(8) . ?
C2 C3 1.519(10) . ?
C3 C4 1.406(10) . ?
C4 C5 1.355(9) . ?
C5 C6 1.411(8) . ?
C6 C7 1.485(8) . ?
C8 C9 1.483(9) . ?
C9 C10 1.387(9) . ?
C11 C12 1.394(10) . ?
C14 C15 1.497(8) . ?
C15 C16 1.396(8) . ?
C16 C17 1.371(8) . ?
C17 C18 1.403(8) . ?
C18 C19 1.481(8) . ?
C20 C21 1.483(8) . ?
C21 C22 1.381(9) . ?
C23 C24 1.378(10) . ?
C26 C27 1.516(9) . ?
C27 C28 1.397(9) . ?
C28 C29 1.387(9) . ?
C29 C30 1.381(8) . ?
C30 C31 1.481(8) . ?
C32 C33 1.498(9) . ?
C33 C34 1.380(8) . ?
C35 C36 1.385(9) . ?
C38 C39 1.500(8) . ?
C39 C40 1.391(9) . ?
C40 C41 1.374(9) . ?
C41 C42 1.387(8) . ?
C42 C43 1.476(8) . ?
C44 C45 1.479(8) . ?
C45 C46 1.392(8) . ?
C47 C48 1.382(10) . ?
