#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301268.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_4301268
loop_
_publ_author_name
'Dayu Wu'
'Dong Guo'
'You Song'
'Wei Huang'
'Chunying Duan'
'Qingjin Meng'
'Osamu Sato'
_publ_section_title
;
CoII Molecular Square with Single-Molecule Magnet Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              854
_journal_page_last               860
_journal_paper_doi               10.1021/ic8012188
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C64 H57 Co4 N8 O8.5'
_chemical_formula_weight         1309.90
_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                 103.377(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5947(15)
_cell_length_b                   16.3038(16)
_cell_length_c                   25.064(3)
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.50
_cell_volume                     6199.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         10907
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0524
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                5942
_reflns_number_total             10907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8012188_si_001.cif
_cod_data_source_block           compound_1
_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_cell_volume        6199.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C64 H57 Co4 N8 O8.50'
_cod_database_code               4301268
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 0.19717(4) 0.50781(3) 0.15667(3) 0.04071(19) Uani 1 1 d . . .
Co3 Co 0.27699(4) 0.24315(3) 0.23899(3) 0.04075(19) Uani 1 1 d . . .
Co2 Co 0.32625(4) 0.35013(3) 0.13553(3) 0.03846(18) Uani 1 1 d . . .
Co4 Co 0.15859(4) 0.40431(3) 0.26400(3) 0.04283(19) Uani 1 1 d . . .
O1 O 0.15920(19) 0.29198(15) 0.23401(12) 0.0431(9) Uani 1 1 d . . .
O2 O 0.3999(2) 0.33494(17) 0.08532(13) 0.0500(9) Uani 1 1 d . . .
O3 O 0.1654(2) 0.61283(17) 0.12525(13) 0.0532(10) Uani 1 1 d . . .
O4 O 0.36551(19) 0.31084(14) 0.21266(11) 0.0388(8) Uani 1 1 d . . .
O5 O 0.3023(2) 0.13578(16) 0.26933(13) 0.0489(9) Uani 1 1 d . . .
O6 O 0.22327(19) 0.49440(16) 0.23698(11) 0.0435(9) Uani 1 1 d . . .
O7 O 0.21056(18) 0.40707(15) 0.11462(11) 0.0401(8) Uani 1 1 d . . .
O8 O 0.1025(2) 0.42582(18) 0.32214(12) 0.0572(10) Uani 1 1 d . . .
N1 N 0.2230(3) 0.21429(19) 0.15490(15) 0.0406(10) Uani 1 1 d . . .
N2 N 0.2814(2) 0.2302(2) 0.12014(15) 0.0387(10) Uani 1 1 d . . .
N3 N 0.3252(2) 0.5316(2) 0.14629(15) 0.0380(10) Uani 1 1 d . . .
N4 N 0.3779(2) 0.46321(19) 0.16864(15) 0.0355(10) Uani 1 1 d . . .
N5 N 0.3034(2) 0.2907(2) 0.31876(15) 0.0423(11) Uani 1 1 d . . .
N6 N 0.2825(2) 0.3755(2) 0.31388(14) 0.0388(10) Uani 1 1 d . . .
N7 N 0.0710(2) 0.4542(2) 0.15539(16) 0.0382(10) Uani 1 1 d . . .
N8 N 0.0492(2) 0.4470(2) 0.20674(16) 0.0400(10) Uani 1 1 d . . .
C1 C 0.0862(3) 0.2468(3) 0.2128(2) 0.0448(13) Uani 1 1 d . . .
C2 C 0.0186(3) 0.2499(3) 0.2404(2) 0.0582(15) Uani 1 1 d . . .
H2A H 0.0246 0.2825 0.2715 0.070 Uiso 1 1 calc R . .
C3 C -0.0575(4) 0.2051(3) 0.2219(3) 0.0761(19) Uani 1 1 d . . .
H3A H -0.1020 0.2065 0.2410 0.091 Uiso 1 1 calc R . .
C4 C -0.0674(4) 0.1586(3) 0.1757(3) 0.078(2) Uani 1 1 d . . .
H4A H -0.1187 0.1285 0.1630 0.093 Uiso 1 1 calc R . .
C5 C -0.0014(3) 0.1566(3) 0.1480(2) 0.0612(16) Uani 1 1 d . . .
H5A H -0.0090 0.1246 0.1166 0.073 Uiso 1 1 calc R . .
C6 C 0.0764(3) 0.2005(3) 0.1650(2) 0.0441(14) Uani 1 1 d . . .
C7 C 0.1412(3) 0.2000(2) 0.1315(2) 0.0406(13) Uani 1 1 d . . .
C8 C 0.1098(3) 0.1871(2) 0.07125(18) 0.0572(15) Uani 1 1 d . . .
H8A H 0.1593 0.1877 0.0545 0.086 Uiso 1 1 calc R . .
H8B H 0.0697 0.2302 0.0559 0.086 Uiso 1 1 calc R . .
H8C H 0.0803 0.1352 0.0645 0.086 Uiso 1 1 calc R . .
C9 C 0.3270(3) 0.1708(3) 0.10770(19) 0.0423(13) Uani 1 1 d . . .
C10 C 0.3181(3) 0.0849(2) 0.1280(2) 0.0775(18) Uani 1 1 d . . .
H10A H 0.2753 0.0844 0.1501 0.116 Uiso 1 1 calc R . .
H10B H 0.3740 0.0668 0.1497 0.116 Uiso 1 1 calc R . .
H10C H 0.2993 0.0488 0.0973 0.116 Uiso 1 1 calc R . .
C11 C 0.3892(3) 0.1871(3) 0.07265(19) 0.0414(13) Uani 1 1 d . . .
C12 C 0.4197(3) 0.1203(3) 0.04709(19) 0.0507(15) Uani 1 1 d . . .
H12A H 0.4003 0.0680 0.0535 0.061 Uiso 1 1 calc R . .
C13 C 0.4759(4) 0.1280(3) 0.0135(2) 0.0600(16) Uani 1 1 d . . .
H13A H 0.4944 0.0821 -0.0028 0.072 Uiso 1 1 calc R . .
C14 C 0.5054(3) 0.2055(4) 0.0041(2) 0.0603(15) Uani 1 1 d . . .
H14A H 0.5439 0.2120 -0.0189 0.072 Uiso 1 1 calc R . .
C15 C 0.4780(3) 0.2724(3) 0.0285(2) 0.0551(15) Uani 1 1 d . . .
H15A H 0.4984 0.3239 0.0213 0.066 Uiso 1 1 calc R . .
C16 C 0.4202(3) 0.2668(3) 0.06388(19) 0.0438(13) Uani 1 1 d . . .
C17 C 0.2047(3) 0.6570(3) 0.0948(2) 0.0508(15) Uani 1 1 d . . .
C18 C 0.1606(4) 0.7297(3) 0.0726(2) 0.0737(19) Uani 1 1 d . . .
H18A H 0.1097 0.7458 0.0831 0.088 Uiso 1 1 calc R . .
C19 C 0.1917(5) 0.7760(4) 0.0362(3) 0.104(2) Uani 1 1 d U . .
H19A H 0.1615 0.8236 0.0225 0.125 Uiso 1 1 calc R . .
C20 C 0.2658(5) 0.7551(4) 0.0190(3) 0.121(3) Uani 1 1 d U . .
H20A H 0.2845 0.7860 -0.0073 0.145 Uiso 1 1 calc R . .
C21 C 0.3120(4) 0.6864(3) 0.0422(2) 0.091(2) Uani 1 1 d . . .
H21A H 0.3634 0.6724 0.0316 0.110 Uiso 1 1 calc R . .
C22 C 0.2848(3) 0.6373(3) 0.0809(2) 0.0532(15) Uani 1 1 d . . .
C23 C 0.3426(3) 0.5690(3) 0.1052(2) 0.0413(13) Uani 1 1 d . . .
C24 C 0.4226(3) 0.5485(3) 0.08471(19) 0.0615(16) Uani 1 1 d . . .
H24A H 0.4530 0.5033 0.1054 0.092 Uiso 1 1 calc R . .
H24B H 0.4610 0.5953 0.0889 0.092 Uiso 1 1 calc R . .
H24C H 0.4054 0.5337 0.0467 0.092 Uiso 1 1 calc R . .
C25 C 0.4419(3) 0.4754(2) 0.21072(19) 0.0361(12) Uani 1 1 d . . .
C26 C 0.4715(3) 0.5596(2) 0.23069(18) 0.0498(14) Uani 1 1 d . . .
H26A H 0.4360 0.5997 0.2076 0.075 Uiso 1 1 calc R . .
H26B H 0.5321 0.5669 0.2296 0.075 Uiso 1 1 calc R . .
H26C H 0.4652 0.5662 0.2677 0.075 Uiso 1 1 calc R . .
C27 C 0.4874(3) 0.4038(3) 0.24023(18) 0.0368(12) Uani 1 1 d . . .
C28 C 0.5737(3) 0.4139(3) 0.27199(19) 0.0486(14) Uani 1 1 d . . .
H28A H 0.6015 0.4643 0.2714 0.058 Uiso 1 1 calc R . .
C29 C 0.6181(3) 0.3518(3) 0.3039(2) 0.0591(16) Uani 1 1 d . . .
H29A H 0.6756 0.3596 0.3241 0.071 Uiso 1 1 calc R . .
C30 C 0.5762(3) 0.2778(3) 0.3053(2) 0.0593(17) Uani 1 1 d . . .
H30A H 0.6052 0.2356 0.3272 0.071 Uiso 1 1 calc R . .
C31 C 0.4929(3) 0.2659(3) 0.27492(19) 0.0486(14) Uani 1 1 d . . .
H31A H 0.4659 0.2154 0.2765 0.058 Uiso 1 1 calc R . .
C32 C 0.4469(3) 0.3271(3) 0.24154(18) 0.0341(12) Uani 1 1 d . . .
C33 C 0.3129(3) 0.1123(3) 0.3210(2) 0.0437(13) Uani 1 1 d . . .
C34 C 0.3275(3) 0.0275(3) 0.3316(2) 0.0536(15) Uani 1 1 d . . .
H34A H 0.3293 -0.0075 0.3026 0.064 Uiso 1 1 calc R . .
C35 C 0.3389(4) -0.0044(3) 0.3833(3) 0.0698(18) Uani 1 1 d . . .
H35A H 0.3486 -0.0603 0.3888 0.084 Uiso 1 1 calc R . .
C36 C 0.3364(4) 0.0443(4) 0.4267(3) 0.080(2) Uani 1 1 d . . .
H36A H 0.3451 0.0223 0.4618 0.096 Uiso 1 1 calc R . .
C37 C 0.3206(3) 0.1273(3) 0.4179(2) 0.0637(16) Uani 1 1 d . . .
H37A H 0.3181 0.1605 0.4478 0.076 Uiso 1 1 calc R . .
C38 C 0.3081(3) 0.1637(3) 0.3659(2) 0.0450(13) Uani 1 1 d . . .
C39 C 0.2916(3) 0.2528(3) 0.3615(2) 0.0428(13) Uani 1 1 d . . .
C40 C 0.2603(3) 0.2950(3) 0.40595(19) 0.0640(16) Uani 1 1 d . . .
H40A H 0.2519 0.3523 0.3973 0.096 Uiso 1 1 calc R . .
H40B H 0.3034 0.2888 0.4399 0.096 Uiso 1 1 calc R . .
H40C H 0.2055 0.2713 0.4093 0.096 Uiso 1 1 calc R . .
C41 C 0.3448(3) 0.4264(3) 0.33369(18) 0.0428(13) Uani 1 1 d . . .
C42 C 0.4323(3) 0.4008(2) 0.36965(18) 0.0559(15) Uani 1 1 d . . .
H42A H 0.4331 0.3424 0.3745 0.084 Uiso 1 1 calc R . .
H42B H 0.4405 0.4272 0.4047 0.084 Uiso 1 1 calc R . .
H42C H 0.4789 0.4167 0.3526 0.084 Uiso 1 1 calc R . .
C43 C 0.3300(3) 0.5155(3) 0.3219(2) 0.0445(13) Uani 1 1 d . . .
C44 C 0.3777(3) 0.5733(3) 0.3583(2) 0.0636(17) Uani 1 1 d . . .
H44A H 0.4147 0.5551 0.3907 0.076 Uiso 1 1 calc R . .
C45 C 0.3716(4) 0.6558(3) 0.3476(2) 0.0714(19) Uani 1 1 d . . .
H45A H 0.4030 0.6929 0.3729 0.086 Uiso 1 1 calc R . .
C46 C 0.3187(4) 0.6832(3) 0.2993(2) 0.0631(17) Uani 1 1 d . . .
H46A H 0.3153 0.7390 0.2914 0.076 Uiso 1 1 calc R . .
C47 C 0.2710(3) 0.6286(3) 0.2627(2) 0.0477(14) Uani 1 1 d . . .
H47A H 0.2357 0.6482 0.2300 0.057 Uiso 1 1 calc R . .
C48 C 0.2738(3) 0.5447(3) 0.2729(2) 0.0413(13) Uani 1 1 d . . .
C49 C 0.1501(3) 0.3996(2) 0.0669(2) 0.0373(12) Uani 1 1 d . . .
C50 C 0.1782(3) 0.3884(3) 0.0191(2) 0.0489(14) Uani 1 1 d . . .
H50A H 0.2382 0.3851 0.0204 0.059 Uiso 1 1 calc R . .
C51 C 0.1180(4) 0.3821(3) -0.0309(2) 0.0604(16) Uani 1 1 d . . .
H51A H 0.1376 0.3739 -0.0628 0.072 Uiso 1 1 calc R . .
C52 C 0.0294(4) 0.3879(3) -0.0333(2) 0.0600(16) Uani 1 1 d . . .
H52A H -0.0112 0.3843 -0.0669 0.072 Uiso 1 1 calc R . .
C53 C 0.0013(3) 0.3991(3) 0.0140(2) 0.0498(14) Uani 1 1 d . . .
H53A H -0.0589 0.4017 0.0120 0.060 Uiso 1 1 calc R . .
C54 C 0.0591(3) 0.4066(3) 0.0649(2) 0.0399(13) Uani 1 1 d . . .
C55 C 0.0246(3) 0.4134(3) 0.1141(2) 0.0409(13) Uani 1 1 d . . .
C56 C -0.0613(3) 0.3721(2) 0.11538(19) 0.0570(15) Uani 1 1 d . . .
H56A H -0.0750 0.3817 0.1503 0.085 Uiso 1 1 calc R . .
H56B H -0.0562 0.3142 0.1099 0.085 Uiso 1 1 calc R . .
H56C H -0.1074 0.3942 0.0868 0.085 Uiso 1 1 calc R . .
C57 C -0.0135(3) 0.4900(3) 0.2182(2) 0.0452(13) Uani 1 1 d . . .
C58 C -0.0632(3) 0.5536(3) 0.17817(19) 0.0700(17) Uani 1 1 d . . .
H58A H -0.0383 0.5565 0.1466 0.105 Uiso 1 1 calc R . .
H58B H -0.0586 0.6063 0.1958 0.105 Uiso 1 1 calc R . .
H58C H -0.1242 0.5382 0.1669 0.105 Uiso 1 1 calc R . .
C59 C -0.0381(4) 0.4761(3) 0.2704(2) 0.0505(14) Uani 1 1 d . . .
C60 C -0.1262(4) 0.4933(3) 0.2722(2) 0.0681(17) Uani 1 1 d . . .
H60A H -0.1633 0.5172 0.2417 0.082 Uiso 1 1 calc R . .
C61 C -0.1590(5) 0.4764(4) 0.3167(3) 0.091(2) Uani 1 1 d . . .
H61A H -0.2173 0.4882 0.3167 0.109 Uiso 1 1 calc R . .
C62 C -0.1052(5) 0.4421(4) 0.3608(3) 0.093(2) Uani 1 1 d . . .
H62A H -0.1273 0.4291 0.3912 0.112 Uiso 1 1 calc R . .
C63 C -0.0189(4) 0.4260(3) 0.3619(2) 0.0737(18) Uani 1 1 d . . .
H63A H 0.0162 0.4029 0.3934 0.088 Uiso 1 1 calc R . .
C64 C 0.0186(4) 0.4427(3) 0.3179(2) 0.0511(14) Uani 1 1 d . . .
O1W O 0.1977(6) 0.5085(5) 0.4325(4) 0.157(4) Uiso 0.50 1 d P . .
H1WA H 0.2424 0.5275 0.4551 0.188 Uiso 0.50 1 d PR . .
H1WB H 0.1572 0.4825 0.4428 0.188 Uiso 0.50 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'
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
O3 Co1 O6 119.68(13) . . ?
O3 Co1 O7 124.99(14) . . ?
O6 Co1 O7 115.30(12) . . ?
O3 Co1 N3 86.92(14) . . ?
O6 Co1 N3 99.71(14) . . ?
O7 Co1 N3 82.42(13) . . ?
O3 Co1 N7 102.15(14) . . ?
O6 Co1 N7 86.68(14) . . ?
O7 Co1 N7 82.19(13) . . ?
N3 Co1 N7 164.61(14) . . ?
O5 Co3 O1 119.76(13) . . ?
O5 Co3 O4 122.86(13) . . ?
O1 Co3 O4 117.37(13) . . ?
O5 Co3 N5 88.97(15) . . ?
O1 Co3 N5 83.44(13) . . ?
O4 Co3 N5 96.50(14) . . ?
O5 Co3 N1 100.89(13) . . ?
O1 Co3 N1 83.01(14) . . ?
O4 Co3 N1 86.57(14) . . ?
N5 Co3 N1 165.98(14) . . ?
O2 Co2 O7 122.37(14) . . ?
O2 Co2 O4 120.11(14) . . ?
O7 Co2 O4 117.51(13) . . ?
O2 Co2 N2 89.07(14) . . ?
O7 Co2 N2 98.28(14) . . ?
O4 Co2 N2 83.83(13) . . ?
O2 Co2 N4 98.06(14) . . ?
O7 Co2 N4 86.32(13) . . ?
O4 Co2 N4 84.00(13) . . ?
N2 Co2 N4 167.77(14) . . ?
O8 Co4 O1 120.39(13) . . ?
O8 Co4 O6 119.05(13) . . ?
O1 Co4 O6 120.44(14) . . ?
O8 Co4 N8 91.01(17) . . ?
O1 Co4 N8 97.07(14) . . ?
O6 Co4 N8 85.25(14) . . ?
O8 Co4 N6 96.23(16) . . ?
O1 Co4 N6 86.24(13) . . ?
O6 Co4 N6 84.17(14) . . ?
N8 Co4 N6 169.15(15) . . ?
C1 O1 Co3 119.2(3) . . ?
C1 O1 Co4 125.0(3) . . ?
Co3 O1 Co4 115.72(14) . . ?
C16 O2 Co2 128.6(3) . . ?
C17 O3 Co1 129.0(3) . . ?
C32 O4 Co3 125.1(3) . . ?
C32 O4 Co2 120.1(3) . . ?
Co3 O4 Co2 114.69(14) . . ?
C33 O5 Co3 128.4(3) . . ?
C48 O6 Co1 124.9(3) . . ?
C48 O6 Co4 119.5(3) . . ?
Co1 O6 Co4 115.39(14) . . ?
C49 O7 Co2 126.7(3) . . ?
C49 O7 Co1 114.1(3) . . ?
Co2 O7 Co1 116.49(13) . . ?
C64 O8 Co4 127.0(3) . . ?
C7 N1 N2 117.3(4) . . ?
C7 N1 Co3 127.5(4) . . ?
N2 N1 Co3 113.8(3) . . ?
C9 N2 N1 118.8(4) . . ?
C9 N2 Co2 124.9(3) . . ?
N1 N2 Co2 107.0(3) . . ?
C23 N3 N4 118.7(4) . . ?
C23 N3 Co1 124.8(3) . . ?
N4 N3 Co1 106.5(3) . . ?
C25 N4 N3 118.0(3) . . ?
C25 N4 Co2 127.6(3) . . ?
N3 N4 Co2 113.5(2) . . ?
C39 N5 N6 117.7(4) . . ?
C39 N5 Co3 125.7(3) . . ?
N6 N5 Co3 106.7(3) . . ?
C41 N6 N5 117.2(4) . . ?
C41 N6 Co4 126.5(3) . . ?
N5 N6 Co4 115.5(2) . . ?
C55 N7 N8 118.5(4) . . ?
C55 N7 Co1 124.1(3) . . ?
N8 N7 Co1 115.7(3) . . ?
C57 N8 N7 120.9(4) . . ?
C57 N8 Co4 124.9(4) . . ?
N7 N8 Co4 109.0(3) . . ?
O1 C1 C2 116.7(5) . . ?
O1 C1 C6 123.1(5) . . ?
C2 C1 C6 120.2(5) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 117.2(5) . . ?
C5 C6 C7 119.6(5) . . ?
C1 C6 C7 123.1(4) . . ?
N1 C7 C6 118.7(5) . . ?
N1 C7 C8 122.7(5) . . ?
C6 C7 C8 118.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C11 119.2(4) . . ?
N2 C9 C10 121.3(5) . . ?
C11 C9 C10 119.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 C9 118.1(5) . . ?
C16 C11 C9 123.4(5) . . ?
C13 C12 C11 123.2(5) . . ?
C13 C12 H12A 118.4 . . ?
C11 C12 H12A 118.4 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 122.9(5) . . ?
C14 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
O2 C16 C15 117.2(5) . . ?
O2 C16 C11 126.2(5) . . ?
C15 C16 C11 116.6(5) . . ?
O3 C17 C22 125.6(5) . . ?
O3 C17 C18 116.3(5) . . ?
C22 C17 C18 118.0(5) . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C19 C20 C21 117.8(7) . . ?
C19 C20 H20A 121.1 . . ?
C21 C20 H20A 121.1 . . ?
C20 C21 C22 122.9(6) . . ?
C20 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
C21 C22 C17 118.0(5) . . ?
C21 C22 C23 117.7(5) . . ?
C17 C22 C23 124.3(5) . . ?
N3 C23 C22 117.9(5) . . ?
N3 C23 C24 121.4(4) . . ?
C22 C23 C24 120.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C27 118.7(4) . . ?
N4 C25 C26 122.3(4) . . ?
C27 C25 C26 119.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.9(4) . . ?
C28 C27 C25 118.5(4) . . ?
C32 C27 C25 123.4(4) . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 121.8(4) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
O4 C32 C31 118.5(4) . . ?
O4 C32 C27 122.8(4) . . ?
C31 C32 C27 118.8(4) . . ?
O5 C33 C34 116.3(5) . . ?
O5 C33 C38 126.0(4) . . ?
C34 C33 C38 117.7(5) . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 118.8(6) . . ?
C35 C36 H36A 120.6 . . ?
C37 C36 H36A 120.6 . . ?
C36 C37 C38 122.8(5) . . ?
C36 C37 H37A 118.6 . . ?
C38 C37 H37A 118.6 . . ?
C37 C38 C33 117.7(5) . . ?
C37 C38 C39 118.0(5) . . ?
C33 C38 C39 124.2(5) . . ?
N5 C39 C38 118.6(5) . . ?
N5 C39 C40 122.5(4) . . ?
C38 C39 C40 118.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 C43 118.9(4) . . ?
N6 C41 C42 123.3(4) . . ?
C43 C41 C42 117.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 117.9(4) . . ?
C44 C43 C41 119.4(5) . . ?
C48 C43 C41 122.5(4) . . ?
C45 C44 C43 122.0(5) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 121.8(5) . . ?
C46 C47 H47A 119.1 . . ?
C48 C47 H47A 119.1 . . ?
O6 C48 C47 119.5(4) . . ?
O6 C48 C43 121.9(4) . . ?
C47 C48 C43 118.6(4) . . ?
O7 C49 C50 119.1(5) . . ?
O7 C49 C54 120.9(5) . . ?
C50 C49 C54 119.9(4) . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C52 C53 C54 122.7(5) . . ?
C52 C53 H53A 118.7 . . ?
C54 C53 H53A 118.7 . . ?
C53 C54 C49 117.2(5) . . ?
C53 C54 C55 119.7(5) . . ?
C49 C54 C55 122.8(4) . . ?
N7 C55 C54 117.7(5) . . ?
N7 C55 C56 123.1(5) . . ?
C54 C55 C56 119.2(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 C59 119.0(5) . . ?
N8 C57 C58 121.4(5) . . ?
C59 C57 C58 119.6(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 118.2(5) . . ?
C60 C59 C57 117.2(5) . . ?
C64 C59 C57 124.6(5) . . ?
C61 C60 C59 122.6(6) . . ?
C61 C60 H60A 118.7 . . ?
C59 C60 H60A 118.7 . . ?
C62 C61 C60 118.6(7) . . ?
C62 C61 H61A 120.7 . . ?
C60 C61 H61A 120.7 . . ?
C61 C62 C63 121.4(7) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
C62 C63 C64 122.7(6) . . ?
C62 C63 H63A 118.6 . . ?
C64 C63 H63A 118.6 . . ?
O8 C64 C63 119.2(5) . . ?
O8 C64 C59 124.3(5) . . ?
C63 C64 C59 116.5(5) . . ?
H1WA O1W H1WB 122.3 . . ?
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 O3 1.902(3) . ?
Co1 O6 1.971(3) . ?
Co1 O7 1.988(3) . ?
Co1 N3 2.109(4) . ?
Co1 N7 2.147(4) . ?
Co3 O5 1.913(3) . ?
Co3 O1 1.979(3) . ?
Co3 O4 1.995(3) . ?
Co3 N5 2.094(4) . ?
Co3 N1 2.133(4) . ?
Co2 O2 1.906(3) . ?
Co2 O7 1.989(3) . ?
Co2 O4 1.994(3) . ?
Co2 N2 2.083(4) . ?
Co2 N4 2.104(4) . ?
Co4 O8 1.898(4) . ?
Co4 O1 1.981(3) . ?
Co4 O6 1.987(3) . ?
Co4 N8 2.079(4) . ?
Co4 N6 2.097(4) . ?
O1 C1 1.358(5) . ?
O2 C16 1.305(5) . ?
O3 C17 1.300(6) . ?
O4 C32 1.335(5) . ?
O5 C33 1.325(5) . ?
O6 C48 1.333(5) . ?
O7 C49 1.347(5) . ?
O8 C64 1.316(6) . ?
N1 C7 1.297(5) . ?
N1 N2 1.421(5) . ?
N2 C9 1.282(5) . ?
N3 C23 1.279(5) . ?
N3 N4 1.421(4) . ?
N4 C25 1.289(5) . ?
N5 C39 1.286(5) . ?
N5 N6 1.420(4) . ?
N6 C41 1.287(5) . ?
N7 C55 1.300(5) . ?
N7 N8 1.410(5) . ?
N8 C57 1.288(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.379(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.456(6) . ?
C7 C8 1.491(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.476(6) . ?
C9 C10 1.509(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.402(6) . ?
C11 C16 1.421(6) . ?
C12 C13 1.354(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.366(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.406(6) . ?
C15 H15A 0.9300 . ?
C17 C22 1.411(7) . ?
C17 C18 1.417(6) . ?
C18 C19 1.357(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.367(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.398(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.473(6) . ?
C23 C24 1.492(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.473(5) . ?
C25 C26 1.498(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.406(5) . ?
C27 C32 1.403(5) . ?
C28 C29 1.375(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.376(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.391(5) . ?
C31 H31A 0.9300 . ?
C33 C34 1.416(5) . ?
C33 C38 1.418(6) . ?
C34 C35 1.371(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.354(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.385(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.405(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.474(6) . ?
C39 C40 1.485(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.489(6) . ?
C41 C42 1.510(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.400(5) . ?
C43 C48 1.416(6) . ?
C44 C45 1.371(5) . ?
C44 H44A 0.9300 . ?
C45 C46 1.372(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.368(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.390(5) . ?
C47 H47A 0.9300 . ?
C49 C50 1.379(6) . ?
C49 C54 1.414(6) . ?
C50 C51 1.384(6) . ?
C50 H50A 0.9300 . ?
C51 C52 1.371(6) . ?
C51 H51A 0.9300 . ?
C52 C53 1.368(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.387(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.460(6) . ?
C55 C56 1.505(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C59 1.464(7) . ?
C57 C58 1.524(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.413(6) . ?
C59 C64 1.418(6) . ?
C60 C61 1.358(7) . ?
C60 H60A 0.9300 . ?
C61 C62 1.345(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.365(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.390(7) . ?
C63 H63A 0.9300 . ?
O1W H1WA 0.8485 . ?
O1W H1WB 0.8475 . ?
