#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/70/1517039.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_1517039
loop_
_publ_author_name
'Jian Wu'
'Jian-Qiang Liu'
_publ_section_title
;
 Coexistence of planar tetramer and cyclic octamer water clusters in a
 polymer: Synthesis, DFT study and magnetism
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              20
_journal_page_last               24
_journal_volume                  402
_journal_year                    2013
_chemical_formula_moiety         'C50 H54 Co2 N8 O10, 10(H2 O)'
_chemical_formula_sum            'C50 H74 Co2 N8 O20'
_chemical_formula_weight         1225.03
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0889(14)
_cell_length_b                   13.6528(9)
_cell_length_c                   19.9806(14)
_cell_measurement_reflns_used    11650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.80
_cell_volume                     5634.7(7)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31659
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         11650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+6.9492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                8024
_reflns_number_total             11650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-20-24.cif
_cod_data_source_block           cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1517039
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
Co1 Co 0.41839(2) 0.39252(4) 0.16703(2) 0.02146(14) Uani 1 1 d .
Co2 Co 1.07531(2) 0.37214(3) 0.82763(2) 0.01875(14) Uani 1 1 d .
O1 O 0.36197(14) 0.3383(2) 0.06611(13) 0.0381(7) Uani 1 1 d .
O2 O 0.31973(13) 0.4403(2) 0.12983(14) 0.0352(7) Uani 1 1 d .
O3 O 0.12411(14) 0.3062(2) -0.07473(13) 0.0367(7) Uani 1 1 d .
O4 O 0.17579(12) 0.4101(2) -0.12865(15) 0.0367(7) Uani 1 1 d .
O5 O 0.45664(13) 0.5042(2) 0.11578(13) 0.0349(7) Uani 1 1 d .
O6 O 0.45322(17) 0.6186(2) 0.03452(16) 0.0529(9) Uani 1 1 d .
O7 O 1.03759(13) 0.48364(19) 0.88140(12) 0.0299(6) Uani 1 1 d .
O8 O 1.05137(15) 0.5902(2) 0.96895(15) 0.0449(8) Uani 1 1 d .
O1W O 0.37504(11) 0.27285(18) 0.21028(13) 0.0287(6) Uani 1 1 d .
H11 H 0.3421 0.2422 0.1897 0.043 Uiso 1 1 d R
H12 H 0.3779 0.2654 0.2527 0.043 Uiso 1 1 d R
O2W O 1.12001(12) 0.25716(18) 0.78021(13) 0.0280(6) Uani 1 1 d .
H21 H 1.1541 0.2308 0.8026 0.042 Uiso 1 1 d R
H22 H 1.1218 0.2554 0.7384 0.042 Uiso 1 1 d R
O3W O 0.34166(15) 0.2429(2) 0.33636(15) 0.0419(7) Uani 1 1 d .
H31 H 0.3734 0.2299 0.3690 0.063 Uiso 1 1 d R
H32 H 0.3226 0.1883 0.3256 0.063 Uiso 1 1 d R
O4W O 0.22701(14) 0.3580(2) 0.32381(15) 0.0423(7) Uani 1 1 d .
H41 H 0.2286 0.3896 0.2877 0.063 Uiso 1 1 d R
H42 H 0.2608 0.3236 0.3339 0.063 Uiso 1 1 d R
O5W O 0.26290(15) 0.1685(3) 0.16607(16) 0.0528(9) Uani 1 1 d .
H51 H 0.2318 0.2082 0.1623 0.079 Uiso 1 1 d R
H52 H 0.2647 0.1354 0.2020 0.079 Uiso 1 1 d R
O6W O 0.14514(16) 0.2734(2) 0.15066(15) 0.0480(8) Uani 1 1 d .
H61 H 0.1242 0.2817 0.1102 0.072 Uiso 1 1 d R
H62 H 0.1648 0.3259 0.1638 0.072 Uiso 1 1 d R
O7W O 0.26941(16) 0.0698(2) 0.29427(17) 0.0541(9) Uani 1 1 d .
H71 H 0.2403 0.0694 0.3177 0.081 Uiso 1 1 d R
H72 H 0.2999 0.0333 0.3130 0.081 Uiso 1 1 d R
O8W O 0.05256(17) 0.2788(3) 0.03302(17) 0.0638(10) Uani 1 1 d .
H81 H 0.0538 0.2635 -0.0074 0.096 Uiso 1 1 d R
H82 H 0.0142 0.2945 0.0366 0.096 Uiso 1 1 d R
O9W O 0.21568(17) 0.4590(3) 0.19775(17) 0.0605(10) Uani 1 1 d .
H91 H 0.2515 0.4504 0.1862 0.091 Uiso 1 1 d R
H92 H 0.1906 0.4889 0.1660 0.091 Uiso 1 1 d R
O10W O 0.10141(17) 0.4991(2) 0.10308(17) 0.0573(9) Uani 1 1 d .
H101 H 0.0634 0.5063 0.1093 0.086 Uiso 1 1 d R
H102 H 0.1056 0.5293 0.0673 0.086 Uiso 1 1 d R
N1 N 0.50509(14) 0.3139(2) 0.18031(14) 0.0232(6) Uani 1 1 d .
N2 N 0.59430(14) 0.2308(2) 0.21701(16) 0.0287(7) Uani 1 1 d .
N3 N 1.01056(13) 0.5301(2) 0.64366(13) 0.0186(6) Uani 1 1 d .
N4 N 1.05588(13) 0.44914(19) 0.73574(14) 0.0182(6) Uani 1 1 d .
N5 N 0.44177(13) 0.4630(2) 0.26218(14) 0.0192(6) Uani 1 1 d .
N6 N 0.48957(13) 0.5409(2) 0.35478(14) 0.0207(6) Uani 1 1 d .
N7 N 0.90142(13) 0.2073(2) 0.76869(16) 0.0261(7) Uani 1 1 d .
N8 N 0.98849(13) 0.2942(2) 0.80977(14) 0.0217(6) Uani 1 1 d .
C1 C 0.3148(2) 0.3914(3) 0.0764(2) 0.0414(11) Uani 1 1 d .
C2 C 0.2521(2) 0.4030(5) 0.0218(3) 0.079(2) Uani 1 1 d .
H2A H 0.2154 0.4083 0.0456 0.095 Uiso 1 1 calc R
H2B H 0.2547 0.4659 -0.0022 0.095 Uiso 1 1 calc R
C3 C 0.2375(3) 0.3297(4) -0.0274(3) 0.0702(18) Uani 1 1 d .
H3A H 0.2328 0.2668 -0.0043 0.084 Uiso 1 1 calc R
H3B H 0.2740 0.3230 -0.0513 0.084 Uiso 1 1 calc R
C4 C 0.1757(2) 0.3495(3) -0.0800(2) 0.0403(11) Uani 1 1 d .
C5 C 0.4294(2) 0.5556(3) 0.0661(2) 0.0404(10) Uani 1 1 d .
H5 H 0.3843 0.5445 0.0509 0.049 Uiso 1 1 calc R
C6 C 1.0699(2) 0.5273(3) 0.9333(2) 0.0394(10) Uani 1 1 d .
H6 H 1.1142 0.5091 0.9462 0.047 Uiso 1 1 calc R
C7 C 0.53998(18) 0.3084(3) 0.1283(2) 0.0300(9) Uani 1 1 d .
H7 H 0.5271 0.3360 0.0840 0.036 Uiso 1 1 calc R
C8 C 0.59467(18) 0.2579(3) 0.1508(2) 0.0351(10) Uani 1 1 d .
H8 H 0.6274 0.2436 0.1258 0.042 Uiso 1 1 calc R
C9 C 0.53944(16) 0.2657(3) 0.23318(18) 0.0232(8) Uani 1 1 d .
C10 C 0.52401(18) 0.2521(3) 0.30194(18) 0.0280(8) Uani 1 1 d .
H10A H 0.5202 0.1820 0.3110 0.042 Uiso 1 1 calc R
H10B H 0.4830 0.2849 0.3036 0.042 Uiso 1 1 calc R
H10C H 0.5587 0.2805 0.3366 0.042 Uiso 1 1 calc R
C11 C 0.64511(17) 0.1758(3) 0.2621(2) 0.0366(10) Uani 1 1 d .
H11A H 0.6716 0.1412 0.2338 0.044 Uiso 1 1 calc R
H11B H 0.6247 0.1256 0.2866 0.044 Uiso 1 1 calc R
C12 C 0.68895(16) 0.2387(3) 0.3138(2) 0.0276(8) Uani 1 1 d .
C13 C 0.72343(17) 0.1946(3) 0.3727(2) 0.0279(8) Uani 1 1 d .
H13 H 0.7176 0.1267 0.3800 0.034 Uiso 1 1 calc R
C14 C 0.76626(17) 0.2482(3) 0.42095(19) 0.0247(8) Uani 1 1 d .
H14 H 0.7903 0.2164 0.4603 0.030 Uiso 1 1 calc R
C15 C 0.77412(15) 0.3489(2) 0.41180(17) 0.0193(7) Uani 1 1 d .
C16 C 0.73878(16) 0.3924(3) 0.35281(19) 0.0257(8) Uani 1 1 d .
H16 H 0.7431 0.4607 0.3457 0.031 Uiso 1 1 calc R
C17 C 0.69723(17) 0.3372(3) 0.30419(19) 0.0287(8) Uani 1 1 d .
H17 H 0.6743 0.3680 0.2639 0.034 Uiso 1 1 calc R
C18 C 0.82142(16) 0.4061(2) 0.46173(16) 0.0184(7) Uani 1 1 d .
C19 C 0.81320(16) 0.5075(2) 0.46809(17) 0.0211(7) Uani 1 1 d .
H19 H 0.7761 0.5387 0.4418 0.025 Uiso 1 1 calc R
C20 C 0.85840(16) 0.5623(2) 0.51212(17) 0.0210(7) Uani 1 1 d .
H20 H 0.8517 0.6305 0.5165 0.025 Uiso 1 1 calc R
C21 C 0.91349(16) 0.5189(2) 0.54997(16) 0.0195(7) Uani 1 1 d .
C22 C 0.92232(17) 0.4194(3) 0.54392(17) 0.0226(7) Uani 1 1 d .
H22A H 0.9600 0.3890 0.5695 0.027 Uiso 1 1 calc R
C23 C 0.87650(17) 0.3632(2) 0.50071(17) 0.0216(7) Uani 1 1 d .
H23 H 0.8829 0.2946 0.4978 0.026 Uiso 1 1 calc R
C24 C 0.96313(17) 0.5838(3) 0.59405(17) 0.0234(8) Uani 1 1 d .
H24A H 0.9861 0.6219 0.5642 0.028 Uiso 1 1 calc R
H24B H 0.9404 0.6308 0.6187 0.028 Uiso 1 1 calc R
C25 C 0.94245(17) 0.5101(3) 0.73047(18) 0.0251(8) Uani 1 1 d .
H25A H 0.9462 0.4773 0.7747 0.038 Uiso 1 1 calc R
H25B H 0.9062 0.4819 0.6977 0.038 Uiso 1 1 calc R
H25C H 0.9348 0.5802 0.7358 0.038 Uiso 1 1 calc R
C26 C 1.00282(16) 0.4965(2) 0.70512(16) 0.0177(7) Uani 1 1 d .
C27 C 1.07048(17) 0.5014(3) 0.63381(17) 0.0232(8) Uani 1 1 d .
H27 H 1.0887 0.5137 0.5949 0.028 Uiso 1 1 calc R
C28 C 1.09813(16) 0.4522(2) 0.69076(17) 0.0215(7) Uani 1 1 d .
H28 H 1.1401 0.4238 0.6989 0.026 Uiso 1 1 calc R
C29 C 0.40139(16) 0.4635(3) 0.30883(18) 0.0225(7) Uani 1 1 d .
H29 H 0.3596 0.4346 0.3016 0.027 Uiso 1 1 calc R
C30 C 0.42997(17) 0.5109(3) 0.36564(18) 0.0246(8) Uani 1 1 d .
H30 H 0.4127 0.5216 0.4054 0.029 Uiso 1 1 calc R
C31 C 0.49498(16) 0.5097(2) 0.29200(16) 0.0198(7) Uani 1 1 d .
C32 C 0.55483(17) 0.5243(3) 0.26475(19) 0.0268(8) Uani 1 1 d .
H32A H 0.5470 0.5041 0.2167 0.040 Uiso 1 1 calc R
H32B H 0.5899 0.4848 0.2912 0.040 Uiso 1 1 calc R
H32C H 0.5671 0.5936 0.2683 0.040 Uiso 1 1 calc R
C33 C 0.53806(18) 0.5914(3) 0.40475(18) 0.0273(8) Uani 1 1 d .
H33A H 0.5160 0.6301 0.4353 0.033 Uiso 1 1 calc R
H33B H 0.5617 0.6378 0.3806 0.033 Uiso 1 1 calc R
C34 C 0.58645(16) 0.5229(2) 0.44794(16) 0.0212(7) Uani 1 1 d .
C35 C 0.64205(16) 0.5622(3) 0.48769(17) 0.0223(7) Uani 1 1 d .
H35 H 0.6502 0.6305 0.4856 0.027 Uiso 1 1 calc R
C36 C 0.68573(16) 0.5033(3) 0.53022(17) 0.0215(7) Uani 1 1 d .
H36 H 0.7230 0.5319 0.5581 0.026 Uiso 1 1 calc R
C37 C 0.67595(15) 0.4018(2) 0.53297(16) 0.0180(7) Uani 1 1 d .
C38 C 0.62008(16) 0.3630(2) 0.49235(16) 0.0202(7) Uani 1 1 d .
H38 H 0.6123 0.2945 0.4931 0.024 Uiso 1 1 calc R
C39 C 0.57578(17) 0.4228(2) 0.45089(16) 0.0218(7) Uani 1 1 d .
H39 H 0.5376 0.3951 0.4241 0.026 Uiso 1 1 calc R
C40 C 0.72240(15) 0.3394(3) 0.58018(17) 0.0193(7) Uani 1 1 d .
C41 C 0.76045(16) 0.3787(3) 0.63884(19) 0.0244(8) Uani 1 1 d .
H41A H 0.7581 0.4467 0.6478 0.029 Uiso 1 1 calc R
C42 C 0.80215(17) 0.3194(3) 0.68473(19) 0.0281(8) Uani 1 1 d .
H42A H 0.8272 0.3472 0.7251 0.034 Uiso 1 1 calc R
C43 C 0.80734(16) 0.2207(3) 0.67190(19) 0.0236(8) Uani 1 1 d .
C44 C 0.76940(16) 0.1806(3) 0.61427(18) 0.0252(8) Uani 1 1 d .
H44 H 0.7723 0.1125 0.6056 0.030 Uiso 1 1 calc R
C45 C 0.72706(16) 0.2385(2) 0.56883(17) 0.0208(7) Uani 1 1 d .
H45 H 0.7009 0.2096 0.5295 0.025 Uiso 1 1 calc R
C46 C 0.85193(17) 0.1536(3) 0.7209(2) 0.0312(9) Uani 1 1 d .
H46A H 0.8257 0.1145 0.7471 0.037 Uiso 1 1 calc R
H46B H 0.8734 0.1075 0.6942 0.037 Uiso 1 1 calc R
C47 C 0.97508(17) 0.2349(3) 0.68795(17) 0.0256(8) Uani 1 1 d .
H47A H 1.0125 0.2767 0.6861 0.038 Uiso 1 1 calc R
H47B H 0.9386 0.2543 0.6518 0.038 Uiso 1 1 calc R
H47C H 0.9863 0.1664 0.6814 0.038 Uiso 1 1 calc R
C48 C 0.95675(16) 0.2460(2) 0.75545(18) 0.0221(7) Uani 1 1 d .
C49 C 0.89728(17) 0.2340(3) 0.8342(2) 0.0305(9) Uani 1 1 d .
H49 H 0.8633 0.2186 0.8571 0.037 Uiso 1 1 calc R
C50 C 0.95096(18) 0.2862(3) 0.85918(19) 0.0268(8) Uani 1 1 d .
H50 H 0.9616 0.3134 0.9038 0.032 Uiso 1 1 calc R
O11W O 0.42219(19) 0.1675(4) 0.44885(19) 0.0904(15) Uani 1 1 d .
H111 H 0.4090 0.1529 0.4851 0.136 Uiso 1 1 d R
H112 H 0.4436 0.2216 0.4585 0.136 Uiso 1 1 d R
O12W O 0.3650(3) -0.0054(3) 0.3911(2) 0.0995(17) Uani 1 1 d .
H121 H 0.3773 -0.0536 0.4176 0.149 Uiso 1 1 d R
H122 H 0.3997 0.0277 0.3909 0.149 Uiso 1 1 d 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'
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
O5 Co1 N1 91.30(11) . .
O5 Co1 N5 93.78(11) . .
N1 Co1 N5 94.64(11) . .
O5 Co1 O1W 174.60(10) . .
N1 Co1 O1W 89.46(10) . .
N5 Co1 O1W 91.49(10) . .
O5 Co1 O2 92.93(11) . .
N1 Co1 O2 162.58(11) . .
N5 Co1 O2 101.93(11) . .
O1W Co1 O2 84.81(10) . .
O5 Co1 O1 89.28(10) . .
N1 Co1 O1 103.63(11) . .
N5 Co1 O1 161.41(11) . .
O1W Co1 O1 85.35(10) . .
O2 Co1 O1 59.57(11) . .
N4 Co2 N8 95.55(11) . .
N4 Co2 O7 93.29(10) . .
N8 Co2 O7 92.70(11) . .
N4 Co2 O2W 90.33(10) . .
N8 Co2 O2W 89.99(10) . .
O7 Co2 O2W 175.26(9) . .
N4 Co2 O4 103.61(11) . 1_656
N8 Co2 O4 159.48(11) . 1_656
O7 Co2 O4 93.46(10) . 1_656
O2W Co2 O4 82.70(10) . 1_656
N4 Co2 O3 163.55(11) . 1_656
N8 Co2 O3 100.38(11) . 1_656
O7 Co2 O3 90.03(10) . 1_656
O2W Co2 O3 85.64(10) . 1_656
O4 Co2 O3 60.08(11) 1_656 1_656
C1 O1 Co1 87.6(2) . .
C1 O2 Co1 92.3(2) . .
C4 O3 Co2 89.5(2) . 1_454
C4 O4 Co2 90.1(2) . 1_454
C5 O5 Co1 129.4(3) . .
C6 O7 Co2 124.0(3) . .
Co1 O1W H11 124.0 . .
Co1 O1W H12 123.3 . .
H11 O1W H12 108.4 . .
Co2 O2W H21 118.6 . .
Co2 O2W H22 124.7 . .
H21 O2W H22 107.9 . .
H31 O3W H32 105.5 . .
H41 O4W H42 108.1 . .
H51 O5W H52 108.8 . .
H61 O6W H62 108.2 . .
H71 O7W H72 109.0 . .
H81 O8W H82 110.9 . .
H91 O9W H92 108.8 . .
H101 O10W H102 109.5 . .
C9 N1 C7 106.4(3) . .
C9 N1 Co1 132.7(2) . .
C7 N1 Co1 120.9(3) . .
C9 N2 C8 107.9(3) . .
C9 N2 C11 126.3(3) . .
C8 N2 C11 125.8(3) . .
C26 N3 C27 108.4(3) . .
C26 N3 C24 126.7(3) . .
C27 N3 C24 124.8(3) . .
C26 N4 C28 106.2(3) . .
C26 N4 Co2 130.4(2) . .
C28 N4 Co2 123.2(2) . .
C31 N5 C29 106.0(3) . .
C31 N5 Co1 130.7(2) . .
C29 N5 Co1 123.2(2) . .
C31 N6 C30 107.6(3) . .
C31 N6 C33 127.5(3) . .
C30 N6 C33 124.8(3) . .
C48 N7 C49 107.7(3) . .
C48 N7 C46 126.7(3) . .
C49 N7 C46 125.4(3) . .
C48 N8 C50 106.1(3) . .
C48 N8 Co2 132.3(2) . .
C50 N8 Co2 121.7(2) . .
O2 C1 O1 120.5(4) . .
O2 C1 C2 117.5(4) . .
O1 C1 C2 121.9(4) . .
C3 C2 C1 117.4(5) . .
C3 C2 H2A 107.9 . .
C1 C2 H2A 107.9 . .
C3 C2 H2B 107.9 . .
C1 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C2 C3 C4 113.3(5) . .
C2 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
C2 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
O3 C4 O4 120.0(4) . .
O3 C4 C3 119.5(4) . .
O4 C4 C3 120.5(5) . .
O6 C5 O5 128.7(4) . .
O6 C5 H5 115.7 . .
O5 C5 H5 115.7 . .
O8 C6 O7 128.4(4) . .
O8 C6 H6 115.8 . .
O7 C6 H6 115.8 . .
C8 C7 N1 109.0(4) . .
C8 C7 H7 125.5 . .
N1 C7 H7 125.5 . .
C7 C8 N2 106.8(3) . .
C7 C8 H8 126.6 . .
N2 C8 H8 126.6 . .
N1 C9 N2 109.9(3) . .
N1 C9 C10 127.7(3) . .
N2 C9 C10 122.4(3) . .
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 . .
N2 C11 C12 113.6(3) . .
N2 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
N2 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C17 C12 C13 118.9(3) . .
C17 C12 C11 122.6(4) . .
C13 C12 C11 118.5(3) . .
C12 C13 C14 121.0(3) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C15 120.3(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 118.1(3) . .
C16 C15 C18 121.1(3) . .
C14 C15 C18 120.7(3) . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C12 C17 C16 120.8(4) . .
C12 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C23 C18 C19 118.0(3) . .
C23 C18 C15 121.8(3) . .
C19 C18 C15 120.1(3) . .
C20 C19 C18 120.7(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 120.8(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 119.1(3) . .
C22 C21 C24 122.6(3) . .
C20 C21 C24 118.3(3) . .
C21 C22 C23 120.6(3) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C22 C23 C18 120.9(3) . .
C22 C23 H23 119.6 . .
C18 C23 H23 119.6 . .
N3 C24 C21 113.7(3) . .
N3 C24 H24A 108.8 . .
C21 C24 H24A 108.8 . .
N3 C24 H24B 108.8 . .
C21 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 N3 109.8(3) . .
N4 C26 C25 127.5(3) . .
N3 C26 C25 122.7(3) . .
C28 C27 N3 106.0(3) . .
C28 C27 H27 127.0 . .
N3 C27 H27 127.0 . .
C27 C28 N4 109.6(3) . .
C27 C28 H28 125.2 . .
N4 C28 H28 125.2 . .
C30 C29 N5 109.9(3) . .
C30 C29 H29 125.0 . .
N5 C29 H29 125.0 . .
C29 C30 N6 106.2(3) . .
C29 C30 H30 126.9 . .
N6 C30 H30 126.9 . .
N5 C31 N6 110.3(3) . .
N5 C31 C32 127.3(3) . .
N6 C31 C32 122.3(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N6 C33 C34 113.4(3) . .
N6 C33 H33A 108.9 . .
C34 C33 H33A 108.9 . .
N6 C33 H33B 108.9 . .
C34 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C35 C34 C39 118.9(3) . .
C35 C34 C33 118.7(3) . .
C39 C34 C33 122.3(3) . .
C36 C35 C34 120.7(3) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 121.0(3) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C38 C37 C36 117.8(3) . .
C38 C37 C40 121.6(3) . .
C36 C37 C40 120.5(3) . .
C39 C38 C37 120.9(3) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C34 120.7(3) . .
C38 C39 H39 119.6 . .
C34 C39 H39 119.6 . .
C41 C40 C45 117.9(3) . .
C41 C40 C37 120.7(3) . .
C45 C40 C37 121.3(3) . .
C40 C41 C42 120.8(3) . .
C40 C41 H41A 119.6 . .
C42 C41 H41A 119.6 . .
C43 C42 C41 120.5(3) . .
C43 C42 H42A 119.7 . .
C41 C42 H42A 119.7 . .
C44 C43 C42 119.3(3) . .
C44 C43 C46 118.6(3) . .
C42 C43 C46 122.1(3) . .
C43 C44 C45 120.7(3) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C44 C45 C40 120.8(3) . .
C44 C45 H45 119.6 . .
C40 C45 H45 119.6 . .
N7 C46 C43 112.7(3) . .
N7 C46 H46A 109.1 . .
C43 C46 H46A 109.1 . .
N7 C46 H46B 109.1 . .
C43 C46 H46B 109.1 . .
H46A C46 H46B 107.8 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N8 C48 N7 110.2(3) . .
N8 C48 C47 127.8(3) . .
N7 C48 C47 122.0(3) . .
C50 C49 N7 106.4(3) . .
C50 C49 H49 126.8 . .
N7 C49 H49 126.8 . .
C49 C50 N8 109.6(3) . .
C49 C50 H50 125.2 . .
N8 C50 H50 125.2 . .
H111 O11W H112 104.8 . .
H121 O12W H122 105.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.087(3) .
Co1 N1 2.091(3) .
Co1 N5 2.099(3) .
Co1 O1W 2.138(2) .
Co1 O2 2.164(3) .
Co1 O1 2.250(3) .
Co2 N4 2.083(3) .
Co2 N8 2.085(3) .
Co2 O7 2.109(3) .
Co2 O2W 2.147(2) .
Co2 O4 2.185(3) 1_656
Co2 O3 2.206(3) 1_656
O1 C1 1.280(5) .
O2 C1 1.247(5) .
O3 C4 1.261(5) .
O3 Co2 2.206(3) 1_454
O4 C4 1.277(5) .
O4 Co2 2.185(3) 1_454
O5 C5 1.256(5) .
O6 C5 1.233(5) .
O7 C6 1.269(5) .
O8 C6 1.229(5) .
O1W H11 0.8439 .
O1W H12 0.8445 .
O2W H21 0.8470 .
O2W H22 0.8441 .
O3W H31 0.8538 .
O3W H32 0.8537 .
O4W H41 0.8472 .
O4W H42 0.8436 .
O5W H51 0.8431 .
O5W H52 0.8430 .
O6W H61 0.8468 .
O6W H62 0.8439 .
O7W H71 0.8439 .
O7W H72 0.8399 .
O8W H81 0.8400 .
O8W H82 0.8536 .
O9W H91 0.8411 .
O9W H92 0.8450 .
O10W H101 0.8411 .
O10W H102 0.8452 .
N1 C9 1.328(5) .
N1 C7 1.391(4) .
N2 C9 1.349(4) .
N2 C8 1.375(5) .
N2 C11 1.461(5) .
N3 C26 1.352(4) .
N3 C27 1.374(4) .
N3 C24 1.456(4) .
N4 C26 1.330(4) .
N4 C28 1.388(4) .
N5 C31 1.323(4) .
N5 C29 1.384(4) .
N6 C31 1.351(4) .
N6 C30 1.380(5) .
N6 C33 1.452(4) .
N7 C48 1.355(4) .
N7 C49 1.378(5) .
N7 C46 1.462(5) .
N8 C48 1.329(4) .
N8 C50 1.388(4) .
C1 C2 1.543(6) .
C2 C3 1.392(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.523(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.341(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.486(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.509(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.375(5) .
C12 C13 1.389(5) .
C13 C14 1.390(5) .
C13 H13 0.9500 .
C14 C15 1.401(5) .
C14 H14 0.9500 .
C15 C16 1.394(5) .
C15 C18 1.483(4) .
C16 C17 1.391(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.391(5) .
C18 C19 1.404(5) .
C19 C20 1.379(4) .
C19 H19 0.9500 .
C20 C21 1.385(5) .
C20 H20 0.9500 .
C21 C22 1.380(5) .
C21 C24 1.512(4) .
C22 C23 1.390(5) .
C22 H22A 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.474(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 C28 1.349(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.339(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.485(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.519(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.385(5) .
C34 C39 1.388(5) .
C35 C36 1.379(5) .
C35 H35 0.9500 .
C36 C37 1.404(5) .
C36 H36 0.9500 .
C37 C38 1.394(5) .
C37 C40 1.484(4) .
C38 C39 1.384(4) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.387(5) .
C40 C45 1.403(5) .
C41 C42 1.394(5) .
C41 H41A 0.9500 .
C42 C43 1.380(5) .
C42 H42A 0.9500 .
C43 C44 1.376(5) .
C43 C46 1.520(5) .
C44 C45 1.386(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.484(5) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C49 C50 1.346(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O11W H111 0.8501 .
O11W H112 0.8674 .
O12W H121 0.8517 .
O12W H122 0.8599 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O5 Co1 O1 C1 -93.1(3) .
N1 Co1 O1 C1 175.7(3) .
N5 Co1 O1 C1 6.6(5) .
O1W Co1 O1 C1 87.4(3) .
O2 Co1 O1 C1 0.7(3) .
O5 Co1 O2 C1 86.7(3) .
N1 Co1 O2 C1 -17.1(5) .
N5 Co1 O2 C1 -178.8(3) .
O1W Co1 O2 C1 -88.4(3) .
O1 Co1 O2 C1 -0.7(3) .
N1 Co1 O5 C5 143.7(4) .
N5 Co1 O5 C5 -121.6(4) .
O1W Co1 O5 C5 45.7(13) .
O2 Co1 O5 C5 -19.4(4) .
O1 Co1 O5 C5 40.1(4) .
N4 Co2 O7 C6 -121.2(3) .
N8 Co2 O7 C6 143.1(3) .
O2W Co2 O7 C6 18.5(14) .
O4 Co2 O7 C6 -17.3(3) 1_656
O3 Co2 O7 C6 42.7(3) 1_656
O5 Co1 N1 C9 136.5(3) .
N5 Co1 N1 C9 42.6(3) .
O1W Co1 N1 C9 -48.8(3) .
O2 Co1 N1 C9 -119.4(4) .
O1 Co1 N1 C9 -133.9(3) .
O5 Co1 N1 C7 -40.3(3) .
N5 Co1 N1 C7 -134.2(3) .
O1W Co1 N1 C7 134.3(3) .
O2 Co1 N1 C7 63.7(5) .
O1 Co1 N1 C7 49.3(3) .
N8 Co2 N4 C26 46.5(3) .
O7 Co2 N4 C26 -46.6(3) .
O2W Co2 N4 C26 136.5(3) .
O4 Co2 N4 C26 -140.9(3) 1_656
O3 Co2 N4 C26 -147.9(3) 1_656
N8 Co2 N4 C28 -127.6(3) .
O7 Co2 N4 C28 139.4(3) .
O2W Co2 N4 C28 -37.5(3) .
O4 Co2 N4 C28 45.0(3) 1_656
O3 Co2 N4 C28 38.1(5) 1_656
O5 Co1 N5 C31 -43.4(3) .
N1 Co1 N5 C31 48.2(3) .
O1W Co1 N5 C31 137.8(3) .
O2 Co1 N5 C31 -137.2(3) .
O1 Co1 N5 C31 -142.4(3) .
O5 Co1 N5 C29 140.3(3) .
N1 Co1 N5 C29 -128.1(3) .
O1W Co1 N5 C29 -38.5(3) .
O2 Co1 N5 C29 46.5(3) .
O1 Co1 N5 C29 41.3(5) .
N4 Co2 N8 C48 45.9(3) .
O7 Co2 N8 C48 139.5(3) .
O2W Co2 N8 C48 -44.4(3) .
O4 Co2 N8 C48 -113.2(4) 1_656
O3 Co2 N8 C48 -130.0(3) 1_656
N4 Co2 N8 C50 -132.9(3) .
O7 Co2 N8 C50 -39.3(3) .
O2W Co2 N8 C50 136.8(3) .
O4 Co2 N8 C50 68.0(4) 1_656
O3 Co2 N8 C50 51.2(3) 1_656
Co1 O2 C1 O1 1.2(5) .
Co1 O2 C1 C2 -174.6(5) .
Co1 O1 C1 O2 -1.2(4) .
Co1 O1 C1 C2 174.5(5) .
O2 C1 C2 C3 -161.2(6) .
O1 C1 C2 C3 23.0(10) .
C1 C2 C3 C4 -178.4(5) .
Co2 O3 C4 O4 5.4(4) 1_454
Co2 O3 C4 C3 -175.2(4) 1_454
Co2 O4 C4 O3 -5.5(4) 1_454
Co2 O4 C4 C3 175.2(4) 1_454
C2 C3 C4 O3 -101.3(7) .
C2 C3 C4 O4 78.1(8) .
Co1 O5 C5 O6 -176.7(3) .
Co2 O7 C6 O8 -177.2(4) .
C9 N1 C7 C8 -0.4(4) .
Co1 N1 C7 C8 177.2(2) .
N1 C7 C8 N2 0.3(4) .
C9 N2 C8 C7 -0.1(4) .
C11 N2 C8 C7 -179.0(3) .
C7 N1 C9 N2 0.3(4) .
Co1 N1 C9 N2 -176.9(2) .
C7 N1 C9 C10 178.4(3) .
Co1 N1 C9 C10 1.2(5) .
C8 N2 C9 N1 -0.1(4) .
C11 N2 C9 N1 178.7(3) .
C8 N2 C9 C10 -178.3(3) .
C11 N2 C9 C10 0.5(5) .
C9 N2 C11 C12 -77.0(5) .
C8 N2 C11 C12 101.6(4) .
N2 C11 C12 C17 -23.5(5) .
N2 C11 C12 C13 158.1(3) .
C17 C12 C13 C14 -0.8(5) .
C11 C12 C13 C14 177.7(3) .
C12 C13 C14 C15 1.7(5) .
C13 C14 C15 C16 -1.1(5) .
C13 C14 C15 C18 -177.8(3) .
C14 C15 C16 C17 -0.4(5) .
C18 C15 C16 C17 176.3(3) .
C13 C12 C17 C16 -0.8(6) .
C11 C12 C17 C16 -179.2(4) .
C15 C16 C17 C12 1.4(6) .
C16 C15 C18 C23 -149.1(3) .
C14 C15 C18 C23 27.5(5) .
C16 C15 C18 C19 27.4(5) .
C14 C15 C18 C19 -156.0(3) .
C23 C18 C19 C20 -0.4(5) .
C15 C18 C19 C20 -177.1(3) .
C18 C19 C20 C21 1.3(5) .
C19 C20 C21 C22 -1.0(5) .
C19 C20 C21 C24 176.4(3) .
C20 C21 C22 C23 -0.3(5) .
C24 C21 C22 C23 -177.5(3) .
C21 C22 C23 C18 1.2(5) .
C19 C18 C23 C22 -0.8(5) .
C15 C18 C23 C22 175.8(3) .
C26 N3 C24 C21 -81.7(4) .
C27 N3 C24 C21 95.2(4) .
C22 C21 C24 N3 -16.9(5) .
C20 C21 C24 N3 165.9(3) .
C28 N4 C26 N3 -1.0(4) .
Co2 N4 C26 N3 -175.8(2) .
C28 N4 C26 C25 177.2(3) .
Co2 N4 C26 C25 2.4(5) .
C27 N3 C26 N4 1.3(4) .
C24 N3 C26 N4 178.7(3) .
C27 N3 C26 C25 -177.0(3) .
C24 N3 C26 C25 0.4(5) .
C26 N3 C27 C28 -1.1(4) .
C24 N3 C27 C28 -178.5(3) .
N3 C27 C28 N4 0.5(4) .
C26 N4 C28 C27 0.3(4) .
Co2 N4 C28 C27 175.5(2) .
C31 N5 C29 C30 0.6(4) .
Co1 N5 C29 C30 177.7(2) .
N5 C29 C30 N6 0.0(4) .
C31 N6 C30 C29 -0.6(4) .
C33 N6 C30 C29 -177.1(3) .
C29 N5 C31 N6 -1.0(4) .
Co1 N5 C31 N6 -177.8(2) .
C29 N5 C31 C32 176.3(3) .
Co1 N5 C31 C32 -0.4(5) .
C30 N6 C31 N5 1.0(4) .
C33 N6 C31 N5 177.4(3) .
C30 N6 C31 C32 -176.5(3) .
C33 N6 C31 C32 -0.1(5) .
C31 N6 C33 C34 -83.6(4) .
C30 N6 C33 C34 92.3(4) .
N6 C33 C34 C35 167.4(3) .
N6 C33 C34 C39 -15.0(5) .
C39 C34 C35 C36 -0.8(5) .
C33 C34 C35 C36 176.8(3) .
C34 C35 C36 C37 1.7(5) .
C35 C36 C37 C38 -1.2(5) .
C35 C36 C37 C40 -178.5(3) .
C36 C37 C38 C39 -0.2(5) .
C40 C37 C38 C39 177.0(3) .
C37 C38 C39 C34 1.0(5) .
C35 C34 C39 C38 -0.5(5) .
C33 C34 C39 C38 -178.1(3) .
C38 C37 C40 C41 -152.3(3) .
C36 C37 C40 C41 24.9(5) .
C38 C37 C40 C45 24.6(5) .
C36 C37 C40 C45 -158.2(3) .
C45 C40 C41 C42 0.3(5) .
C37 C40 C41 C42 177.3(3) .
C40 C41 C42 C43 1.3(6) .
C41 C42 C43 C44 -2.0(6) .
C41 C42 C43 C46 -179.6(3) .
C42 C43 C44 C45 1.0(5) .
C46 C43 C44 C45 178.7(3) .
C43 C44 C45 C40 0.6(5) .
C41 C40 C45 C44 -1.3(5) .
C37 C40 C45 C44 -178.3(3) .
C48 N7 C46 C43 -78.6(5) .
C49 N7 C46 C43 96.0(4) .
C44 C43 C46 N7 164.2(3) .
C42 C43 C46 N7 -18.1(5) .
C50 N8 C48 N7 -0.7(4) .
Co2 N8 C48 N7 -179.6(2) .
C50 N8 C48 C47 177.9(3) .
Co2 N8 C48 C47 -1.0(5) .
C49 N7 C48 N8 1.3(4) .
C46 N7 C48 N8 176.7(3) .
C49 N7 C48 C47 -177.4(3) .
C46 N7 C48 C47 -2.0(5) .
C48 N7 C49 C50 -1.4(4) .
C46 N7 C49 C50 -176.8(3) .
N7 C49 C50 N8 1.0(4) .
C48 N8 C50 C49 -0.2(4) .
Co2 N8 C50 C49 178.8(2) .
