#------------------------------------------------------------------------------
#$Date: 2022-02-26 01:51:54 +0200 (Sat, 26 Feb 2022) $
#$Revision: 273170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709604.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_7709604
loop_
_publ_author_name
'Srivastava, Ankit Kumar'
'Mondal, Arpan'
'Konar, Sanjit'
'Pal, Samudranil'
_publ_section_title
;
 A tetraCo(II/III) complex with an open cubane Co4O4 core and
 square-pyramidal Co(II) and octahedral Co(III) centres: bifunctional
 electrocatalytic activity towards water splitting at neutral pH
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04086C
_journal_year                    2022
_chemical_formula_sum            'C57 H54.5 Co4 N9.5 O16'
_chemical_formula_weight         1364.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-02 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.349(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5982(6)
_cell_length_b                   23.6769(10)
_cell_length_c                   17.7661(8)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.58
_cell_volume                     6020.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY (Macrae et al, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         10532
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0540
_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)+(0.0712P)²+12.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                8885
_reflns_number_total             10532
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d1dt04086c2.cif
_cod_data_source_block           1-MeCN-solvate
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C57 H54.50 Co4 N9.50 O16'
_cod_database_code               7709604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.23717(3) 0.17535(2) 0.43679(3) 0.04187(15) Uani 1 1 d . . .
Co2 Co 0.30073(4) 0.28194(2) 0.38153(3) 0.04658(16) Uani 1 1 d . . .
Co3 Co 0.44026(3) 0.19399(2) 0.49691(3) 0.04193(15) Uani 1 1 d . . .
Co4 Co 0.32277(4) 0.25250(2) 0.58890(3) 0.04741(16) Uani 1 1 d . . .
O1 O 0.25694(19) 0.09757(11) 0.42667(16) 0.0486(6) Uani 1 1 d . . .
O2 O 0.21610(17) 0.25376(11) 0.45464(17) 0.0455(6) Uani 1 1 d . . .
O3 O 0.3907(2) 0.32938(12) 0.34116(19) 0.0577(7) Uani 1 1 d . . .
O4 O 0.1607(2) 0.17366(13) 0.33733(18) 0.0566(7) Uani 1 1 d . . .
O5 O 0.2116(2) 0.25147(14) 0.28636(19) 0.0661(8) Uani 1 1 d . . .
O6 O 0.4696(2) 0.12078(12) 0.46739(18) 0.0553(7) Uani 1 1 d . . .
O7 O 0.41178(17) 0.27203(11) 0.51475(16) 0.0437(6) Uani 1 1 d . . .
O8 O 0.2159(2) 0.25716(12) 0.64233(18) 0.0558(7) Uani 1 1 d . . .
O9 O 0.5153(2) 0.18002(15) 0.5962(2) 0.0643(8) Uani 1 1 d . . .
O10 O 0.4269(2) 0.22082(15) 0.67166(18) 0.0666(8) Uani 1 1 d . . .
O11 O 0.34969(17) 0.20107(10) 0.40164(15) 0.0413(6) Uani 1 1 d . . .
H11A H 0.3647 0.1810 0.3573 0.050 Uiso 1 1 calc R . .
O12 O 0.32294(18) 0.17657(10) 0.53264(15) 0.0431(6) Uani 1 1 d . . .
H12A H 0.3241 0.1427 0.5645 0.052 Uiso 1 1 calc R . .
O13 O 0.1719(4) -0.16587(17) 0.4217(4) 0.1153(18) Uani 1 1 d . . .
O14 O 0.6014(4) 0.5291(2) 0.2154(4) 0.144(2) Uani 1 1 d . . .
O15 O 0.6670(3) -0.09123(14) 0.3616(2) 0.0843(11) Uani 1 1 d . . .
O16 O -0.1301(2) 0.35349(16) 0.7702(2) 0.0742(10) Uani 1 1 d . . .
N1 N 0.1279(3) 0.09366(16) 0.4824(3) 0.0679(11) Uani 1 1 d . . .
N2 N 0.1368(2) 0.15207(15) 0.4778(2) 0.0551(9) Uani 1 1 d . . .
N3 N 0.2470(2) 0.35956(14) 0.3916(2) 0.0495(8) Uani 1 1 d . . .
N4 N 0.2935(3) 0.40275(15) 0.3617(2) 0.0560(9) Uani 1 1 d . . .
N5 N 0.5891(2) 0.16802(14) 0.4277(2) 0.0535(8) Uani 1 1 d . . .
N6 N 0.5468(2) 0.21368(13) 0.4574(2) 0.0453(7) Uani 1 1 d . . .
N7 N 0.3186(2) 0.33644(14) 0.60758(19) 0.0480(8) Uani 1 1 d . . .
N8 N 0.2454(2) 0.35340(15) 0.6426(2) 0.0532(8) Uani 1 1 d . . .
C1 C 0.2546(3) -0.02097(19) 0.4122(3) 0.0604(11) Uani 1 1 d . . .
H1 H 0.3015 -0.0008 0.3954 0.072 Uiso 1 1 calc R . .
C2 C 0.2518(4) -0.0789(2) 0.4029(3) 0.0674(12) Uani 1 1 d . . .
H2 H 0.2961 -0.0972 0.3806 0.081 Uiso 1 1 calc R . .
C3 C 0.1835(4) -0.1087(2) 0.4267(4) 0.0866(18) Uani 1 1 d . . .
C4 C 0.1206(6) -0.0807(3) 0.4618(6) 0.141(4) Uani 1 1 d . . .
H4 H 0.0754 -0.1012 0.4803 0.169 Uiso 1 1 calc R . .
C5 C 0.1233(5) -0.0228(3) 0.4700(5) 0.118(3) Uani 1 1 d . . .
H5 H 0.0792 -0.0044 0.4924 0.142 Uiso 1 1 calc R . .
C6 C 0.1920(3) 0.00778(19) 0.4446(3) 0.0604(11) Uani 1 1 d . . .
C7 C 0.1931(3) 0.06946(18) 0.4519(3) 0.0543(10) Uani 1 1 d . . .
C8 C 0.0754(3) 0.1835(2) 0.4997(3) 0.0603(11) Uani 1 1 d . . .
H8 H 0.0321 0.1656 0.5236 0.072 Uiso 1 1 calc R . .
C9 C 0.0671(3) 0.24349(19) 0.4908(3) 0.0524(10) Uani 1 1 d . . .
C10 C 0.1346(3) 0.27662(18) 0.4639(2) 0.0482(9) Uani 1 1 d . . .
C11 C 0.1169(3) 0.33455(18) 0.4514(2) 0.0500(9) Uani 1 1 d . . .
C12 C 0.0359(3) 0.3575(2) 0.4712(3) 0.0613(11) Uani 1 1 d . . .
H12 H 0.0249 0.3960 0.4638 0.074 Uiso 1 1 calc R . .
C13 C -0.0279(3) 0.3260(2) 0.5010(3) 0.0623(12) Uani 1 1 d . . .
C14 C -0.0111(3) 0.2686(2) 0.5089(3) 0.0607(11) Uani 1 1 d . . .
H14 H -0.0541 0.2460 0.5271 0.073 Uiso 1 1 calc R . .
C15 C 0.1760(3) 0.37373(19) 0.4203(3) 0.0548(10) Uani 1 1 d . . .
H15 H 0.1615 0.4119 0.4212 0.066 Uiso 1 1 calc R . .
C16 C 0.3656(3) 0.38186(17) 0.3375(2) 0.0484(9) Uani 1 1 d . . .
C17 C 0.4250(3) 0.42211(19) 0.3046(3) 0.0578(11) Uani 1 1 d . . .
C18 C 0.3970(4) 0.4761(2) 0.2826(3) 0.0676(13) Uani 1 1 d . . .
H18 H 0.3384 0.4883 0.2890 0.081 Uiso 1 1 calc R . .
C19 C 0.4530(4) 0.5128(2) 0.2515(3) 0.0761(15) Uani 1 1 d . . .
H19 H 0.4313 0.5487 0.2358 0.091 Uiso 1 1 calc R . .
C20 C 0.5390(5) 0.4965(3) 0.2440(4) 0.094(2) Uani 1 1 d . . .
C21 C 0.5713(5) 0.4438(3) 0.2714(6) 0.132(3) Uani 1 1 d . . .
H21 H 0.6327 0.4336 0.2711 0.158 Uiso 1 1 calc R . .
C22 C 0.5133(5) 0.4065(3) 0.2991(4) 0.100(2) Uani 1 1 d . . .
H22 H 0.5346 0.3704 0.3142 0.121 Uiso 1 1 calc R . .
C23 C 0.2288(5) -0.1963(3) 0.3793(5) 0.109(2) Uani 1 1 d . . .
H23A H 0.2082 -0.2348 0.3736 0.163 Uiso 1 1 calc R . .
H23B H 0.2927 -0.1951 0.4061 0.163 Uiso 1 1 calc R . .
H23C H 0.2240 -0.1794 0.3295 0.163 Uiso 1 1 calc R . .
C24 C -0.1125(4) 0.3534(3) 0.5234(4) 0.0878(18) Uani 1 1 d . . .
H24A H -0.0931 0.3860 0.5546 0.132 Uiso 1 1 calc R . .
H24B H -0.1422 0.3269 0.5518 0.132 Uiso 1 1 calc R . .
H24C H -0.1558 0.3647 0.4779 0.132 Uiso 1 1 calc R . .
C25 C 0.5760(6) 0.5834(3) 0.1892(5) 0.119(3) Uani 1 1 d . . .
H25A H 0.6281 0.6014 0.1735 0.178 Uiso 1 1 calc R . .
H25B H 0.5578 0.6049 0.2296 0.178 Uiso 1 1 calc R . .
H25C H 0.5246 0.5813 0.1462 0.178 Uiso 1 1 calc R . .
C26 C 0.1665(3) 0.2064(2) 0.2817(3) 0.0576(11) Uani 1 1 d . . .
C27 C 0.1129(5) 0.1886(3) 0.2048(3) 0.0907(19) Uani 1 1 d . . .
H27A H 0.1259 0.1496 0.1962 0.136 Uiso 1 1 calc R . .
H27B H 0.1313 0.2114 0.1657 0.136 Uiso 1 1 calc R . .
H27C H 0.0473 0.1933 0.2033 0.136 Uiso 1 1 calc R . .
C28 C 0.5248(4) 0.01907(19) 0.4172(3) 0.0641(12) Uani 1 1 d . . .
H28 H 0.4681 0.0218 0.4333 0.077 Uiso 1 1 calc R . .
C29 C 0.5566(4) -0.0328(2) 0.3991(3) 0.0713(14) Uani 1 1 d . . .
H29 H 0.5220 -0.0651 0.4037 0.086 Uiso 1 1 calc R . .
C30 C 0.6392(4) -0.03686(19) 0.3745(3) 0.0705(14) Uani 1 1 d . . .
C31 C 0.6905(4) 0.0106(2) 0.3648(3) 0.0735(14) Uani 1 1 d . . .
H31 H 0.7450 0.0078 0.3453 0.088 Uiso 1 1 calc R . .
C32 C 0.6584(4) 0.06284(19) 0.3848(3) 0.0664(13) Uani 1 1 d . . .
H32 H 0.6929 0.0952 0.3801 0.080 Uiso 1 1 calc R . .
C33 C 0.5766(3) 0.06714(18) 0.4114(3) 0.0569(10) Uani 1 1 d . . .
C34 C 0.5434(3) 0.12173(18) 0.4373(3) 0.0509(9) Uani 1 1 d . . .
C35 C 0.5840(3) 0.26244(18) 0.4562(3) 0.0539(10) Uani 1 1 d . . .
H35 H 0.6346 0.2657 0.4317 0.065 Uiso 1 1 calc R . .
C36 C 0.5535(3) 0.31283(17) 0.4900(2) 0.0466(9) Uani 1 1 d . . .
C37 C 0.4716(3) 0.31579(16) 0.5205(2) 0.0423(8) Uani 1 1 d . . .
C38 C 0.4510(3) 0.36713(16) 0.5547(2) 0.0439(8) Uani 1 1 d . . .
C39 C 0.5110(3) 0.41313(18) 0.5543(3) 0.0542(10) Uani 1 1 d . . .
H39 H 0.4969 0.4468 0.5763 0.065 Uiso 1 1 calc R . .
C40 C 0.5901(3) 0.41107(18) 0.5229(3) 0.0586(11) Uani 1 1 d . . .
C41 C 0.6098(3) 0.36052(18) 0.4915(3) 0.0562(11) Uani 1 1 d . . .
H41 H 0.6631 0.3580 0.4703 0.067 Uiso 1 1 calc R . .
C42 C 0.3718(3) 0.37595(17) 0.5911(2) 0.0489(9) Uani 1 1 d . . .
H42 H 0.3584 0.4128 0.6034 0.059 Uiso 1 1 calc R . .
C43 C 0.1971(3) 0.30869(18) 0.6568(2) 0.0508(9) Uani 1 1 d . . .
C44 C 0.1140(3) 0.32081(18) 0.6904(2) 0.0531(10) Uani 1 1 d . . .
C45 C 0.0851(4) 0.3751(2) 0.6971(3) 0.0701(13) Uani 1 1 d . . .
H45 H 0.1209 0.4045 0.6836 0.084 Uiso 1 1 calc R . .
C46 C 0.0044(4) 0.3879(2) 0.7234(3) 0.0724(14) Uani 1 1 d . . .
H46 H -0.0140 0.4252 0.7269 0.087 Uiso 1 1 calc R . .
C47 C -0.0479(3) 0.3449(2) 0.7440(3) 0.0607(11) Uani 1 1 d . . .
C48 C -0.0194(4) 0.2892(2) 0.7395(3) 0.0630(12) Uani 1 1 d . . .
H48 H -0.0541 0.2599 0.7547 0.076 Uiso 1 1 calc R . .
C49 C 0.0604(3) 0.2777(2) 0.7124(3) 0.0583(11) Uani 1 1 d . . .
H49 H 0.0790 0.2404 0.7088 0.070 Uiso 1 1 calc R . .
C50 C -0.1695(4) 0.4081(3) 0.7621(4) 0.0877(18) Uani 1 1 d . . .
H50A H -0.2268 0.4083 0.7809 0.131 Uiso 1 1 calc R . .
H50B H -0.1818 0.4187 0.7089 0.131 Uiso 1 1 calc R . .
H50C H -0.1265 0.4346 0.7910 0.131 Uiso 1 1 calc R . .
C51 C 0.6524(4) 0.4622(2) 0.5221(4) 0.0862(18) Uani 1 1 d . . .
H51A H 0.6312 0.4924 0.5504 0.129 Uiso 1 1 calc R . .
H51B H 0.6500 0.4740 0.4700 0.129 Uiso 1 1 calc R . .
H51C H 0.7156 0.4526 0.5452 0.129 Uiso 1 1 calc R . .
C52 C 0.7465(6) -0.0986(3) 0.3285(4) 0.114(3) Uani 1 1 d . . .
H52A H 0.7550 -0.1381 0.3196 0.171 Uiso 1 1 calc R . .
H52B H 0.8006 -0.0843 0.3628 0.171 Uiso 1 1 calc R . .
H52C H 0.7380 -0.0786 0.2807 0.171 Uiso 1 1 calc R . .
C53 C 0.4910(3) 0.1889(2) 0.6601(3) 0.0645(12) Uani 1 1 d . . .
C54 C 0.5468(5) 0.1578(3) 0.7291(4) 0.098(2) Uani 1 1 d . . .
H54A H 0.6085 0.1501 0.7205 0.147 Uiso 1 1 calc R . .
H54B H 0.5162 0.1228 0.7362 0.147 Uiso 1 1 calc R . .
H54C H 0.5509 0.1807 0.7742 0.147 Uiso 1 1 calc R . .
N9 N 0.7480(11) 0.3260(6) 0.3406(8) 0.212(6) Uani 1 1 d D . .
C55 C 0.7903(10) 0.2837(5) 0.3379(7) 0.181(7) Uani 1 1 d D . .
C56 C 0.8308(12) 0.2282(6) 0.3362(8) 0.275(12) Uani 1 1 d D . .
H56A H 0.8138 0.2053 0.3758 0.413 Uiso 1 1 calc R . .
H56B H 0.8976 0.2314 0.3444 0.413 Uiso 1 1 calc R . .
H56C H 0.8079 0.2111 0.2871 0.413 Uiso 1 1 calc R . .
N10 N 0.1803(12) 0.5028(8) 0.6067(11) 0.166(6) Uiso 0.50 1 d PD . .
C57 C 0.1073(14) 0.5148(11) 0.6220(14) 0.179(9) Uiso 0.50 1 d PD . .
C58 C 0.0105(13) 0.5155(10) 0.6290(14) 0.181(9) Uiso 0.50 1 d PD . .
H58A H -0.0260 0.4944 0.5875 0.271 Uiso 0.50 1 calc PR . .
H58B H -0.0114 0.5538 0.6271 0.271 Uiso 0.50 1 calc PR . .
H58C H 0.0046 0.4987 0.6770 0.271 Uiso 0.50 1 calc 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
N2 Co1 O1 83.90(14) . . ?
N2 Co1 O4 89.67(15) . . ?
O1 Co1 O4 87.91(13) . . ?
N2 Co1 O12 94.85(15) . . ?
O1 Co1 O12 90.81(12) . . ?
O4 Co1 O12 175.14(12) . . ?
N2 Co1 O2 93.34(14) . . ?
O1 Co1 O2 175.85(12) . . ?
O4 Co1 O2 95.18(13) . . ?
O12 Co1 O2 86.34(11) . . ?
N2 Co1 O11 175.34(15) . . ?
O1 Co1 O11 96.87(11) . . ?
O4 Co1 O11 94.95(12) . . ?
O12 Co1 O11 80.55(11) . . ?
O2 Co1 O11 85.64(11) . . ?
N2 Co1 Co2 136.04(12) . . ?
O1 Co1 Co2 138.51(8) . . ?
O4 Co1 Co2 82.70(9) . . ?
O12 Co1 Co2 95.21(8) . . ?
O2 Co1 Co2 44.94(8) . . ?
O11 Co1 Co2 44.42(7) . . ?
N2 Co1 Co3 135.57(13) . . ?
O1 Co1 Co3 91.07(9) . . ?
O4 Co1 Co3 134.36(9) . . ?
O12 Co1 Co3 40.96(8) . . ?
O2 Co1 Co3 88.74(8) . . ?
O11 Co1 Co3 39.93(8) . . ?
Co2 Co1 Co3 68.498(18) . . ?
O3 Co2 N3 79.14(13) . . ?
O3 Co2 O11 111.23(11) . . ?
N3 Co2 O11 164.22(12) . . ?
O3 Co2 O5 105.13(14) . . ?
N3 Co2 O5 101.44(14) . . ?
O11 Co2 O5 87.60(12) . . ?
O3 Co2 O2 159.34(12) . . ?
N3 Co2 O2 86.99(12) . . ?
O11 Co2 O2 79.65(10) . . ?
O5 Co2 O2 92.50(13) . . ?
O3 Co2 Co1 153.35(9) . . ?
N3 Co2 Co1 126.93(10) . . ?
O11 Co2 Co1 42.13(7) . . ?
O5 Co2 Co1 77.38(9) . . ?
O2 Co2 Co1 40.86(7) . . ?
O6 Co3 N6 82.78(13) . . ?
O6 Co3 O9 88.70(14) . . ?
N6 Co3 O9 91.22(15) . . ?
O6 Co3 O7 172.96(12) . . ?
N6 Co3 O7 92.55(12) . . ?
O9 Co3 O7 96.69(13) . . ?
O6 Co3 O11 89.43(12) . . ?
N6 Co3 O11 97.17(13) . . ?
O9 Co3 O11 171.11(13) . . ?
O7 Co3 O11 85.92(11) . . ?
O6 Co3 O12 98.97(11) . . ?
N6 Co3 O12 175.98(13) . . ?
O9 Co3 O12 92.44(13) . . ?
O7 Co3 O12 85.36(10) . . ?
O11 Co3 O12 79.27(10) . . ?
O6 Co3 Co4 141.08(9) . . ?
N6 Co3 Co4 134.80(10) . . ?
O9 Co3 Co4 81.92(10) . . ?
O7 Co3 Co4 44.81(8) . . ?
O11 Co3 Co4 94.15(7) . . ?
O12 Co3 Co4 44.34(7) . . ?
O6 Co3 Co1 91.66(9) . . ?
N6 Co3 Co1 137.61(11) . . ?
O9 Co3 Co1 130.80(10) . . ?
O7 Co3 Co1 88.25(8) . . ?
O11 Co3 Co1 40.58(7) . . ?
O12 Co3 Co1 39.02(8) . . ?
Co4 Co3 Co1 67.709(18) . . ?
O8 Co4 N7 79.30(12) . . ?
O8 Co4 O10 102.75(14) . . ?
N7 Co4 O10 106.63(14) . . ?
O8 Co4 O12 110.95(11) . . ?
N7 Co4 O12 160.66(12) . . ?
O10 Co4 O12 87.53(12) . . ?
O8 Co4 O7 160.23(12) . . ?
N7 Co4 O7 85.87(12) . . ?
O10 Co4 O7 93.93(12) . . ?
O12 Co4 O7 79.96(10) . . ?
O8 Co4 Co3 153.25(9) . . ?
N7 Co4 Co3 126.56(10) . . ?
O10 Co4 Co3 78.09(10) . . ?
O12 Co4 Co3 42.37(7) . . ?
O7 Co4 Co3 41.02(7) . . ?
C7 O1 Co1 109.6(3) . . ?
C10 O2 Co1 125.7(2) . . ?
C10 O2 Co2 126.7(3) . . ?
Co1 O2 Co2 94.20(11) . . ?
C16 O3 Co2 111.4(3) . . ?
C26 O4 Co1 126.4(3) . . ?
C26 O5 Co2 126.6(3) . . ?
C34 O6 Co3 110.7(3) . . ?
C37 O7 Co3 126.2(2) . . ?
C37 O7 Co4 126.9(2) . . ?
Co3 O7 Co4 94.18(11) . . ?
C43 O8 Co4 111.5(3) . . ?
C53 O9 Co3 125.8(3) . . ?
C53 O10 Co4 125.4(3) . . ?
Co3 O11 Co1 99.49(11) . . ?
Co3 O11 Co2 112.78(12) . . ?
Co1 O11 Co2 93.45(10) . . ?
Co1 O12 Co3 100.03(12) . . ?
Co1 O12 Co4 112.59(12) . . ?
Co3 O12 Co4 93.30(11) . . ?
C3 O13 C23 117.3(5) . . ?
C20 O14 C25 119.6(6) . . ?
C30 O15 C52 118.6(4) . . ?
C47 O16 C50 117.6(4) . . ?
C7 N1 N2 108.9(3) . . ?
C8 N2 N1 118.7(4) . . ?
C8 N2 Co1 127.1(3) . . ?
N1 N2 Co1 114.2(3) . . ?
C15 N3 N4 116.9(4) . . ?
C15 N3 Co2 129.0(3) . . ?
N4 N3 Co2 114.1(3) . . ?
C16 N4 N3 109.4(3) . . ?
C34 N5 N6 108.9(3) . . ?
C35 N6 N5 118.1(3) . . ?
C35 N6 Co3 127.9(3) . . ?
N5 N6 Co3 114.0(2) . . ?
C42 N7 N8 116.2(3) . . ?
C42 N7 Co4 129.7(3) . . ?
N8 N7 Co4 114.0(2) . . ?
C43 N8 N7 109.7(3) . . ?
C6 C1 C2 122.8(4) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 O13 125.9(6) . . ?
C2 C3 C4 119.1(5) . . ?
O13 C3 C4 115.0(5) . . ?
C5 C4 C3 121.3(5) . . ?
C4 C5 C6 119.6(6) . . ?
C1 C6 C5 118.0(5) . . ?
C1 C6 C7 122.7(4) . . ?
C5 C6 C7 119.3(5) . . ?
O1 C7 N1 123.2(4) . . ?
O1 C7 C6 118.5(4) . . ?
N1 C7 C6 118.3(4) . . ?
N2 C8 C9 126.3(4) . . ?
C14 C9 C10 120.2(4) . . ?
C14 C9 C8 117.2(4) . . ?
C10 C9 C8 122.6(4) . . ?
O2 C10 C11 120.8(4) . . ?
O2 C10 C9 120.6(4) . . ?
C11 C10 C9 118.5(4) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C15 125.5(4) . . ?
C12 C11 C15 116.2(4) . . ?
C13 C12 C11 123.5(4) . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 C24 121.1(5) . . ?
C14 C13 C24 122.1(5) . . ?
C9 C14 C13 122.6(4) . . ?
N3 C15 C11 124.8(4) . . ?
O3 C16 N4 125.7(4) . . ?
O3 C16 C17 117.1(4) . . ?
N4 C16 C17 117.1(4) . . ?
C22 C17 C18 117.7(5) . . ?
C22 C17 C16 119.2(4) . . ?
C18 C17 C16 123.0(4) . . ?
C17 C18 C19 122.2(5) . . ?
C20 C19 C18 119.8(5) . . ?
C19 C20 O14 125.3(6) . . ?
C19 C20 C21 118.8(5) . . ?
O14 C20 C21 115.7(6) . . ?
C22 C21 C20 120.7(6) . . ?
C17 C22 C21 120.5(6) . . ?
O5 C26 O4 125.8(4) . . ?
O5 C26 C27 118.4(5) . . ?
O4 C26 C27 115.7(4) . . ?
C29 C28 C33 120.3(5) . . ?
C30 C29 C28 119.9(5) . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 O15 115.2(5) . . ?
C31 C30 O15 123.5(5) . . ?
C30 C31 C32 118.2(5) . . ?
C33 C32 C31 120.9(4) . . ?
C32 C33 C28 119.4(4) . . ?
C32 C33 C34 122.1(4) . . ?
C28 C33 C34 118.5(4) . . ?
O6 C34 N5 123.7(4) . . ?
O6 C34 C33 117.5(4) . . ?
N5 C34 C33 118.8(4) . . ?
N6 C35 C36 124.9(4) . . ?
C41 C36 C37 119.6(4) . . ?
C41 C36 C35 116.6(4) . . ?
C37 C36 C35 123.8(4) . . ?
O7 C37 C36 121.3(3) . . ?
O7 C37 C38 120.2(3) . . ?
C36 C37 C38 118.4(3) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 C42 116.5(4) . . ?
C37 C38 C42 124.8(3) . . ?
C40 C39 C38 123.4(4) . . ?
C41 C40 C39 117.0(4) . . ?
C41 C40 C51 121.1(4) . . ?
C39 C40 C51 121.9(4) . . ?
C40 C41 C36 122.9(4) . . ?
N7 C42 C38 124.7(4) . . ?
O8 C43 N8 125.3(4) . . ?
O8 C43 C44 119.2(4) . . ?
N8 C43 C44 115.5(4) . . ?
C45 C44 C49 117.8(4) . . ?
C45 C44 C43 120.6(4) . . ?
C49 C44 C43 121.5(4) . . ?
C44 C45 C46 122.3(5) . . ?
C47 C46 C45 119.0(5) . . ?
C46 C47 O16 123.2(5) . . ?
C46 C47 C48 120.2(4) . . ?
O16 C47 C48 116.6(4) . . ?
C49 C48 C47 119.5(4) . . ?
C48 C49 C44 121.2(4) . . ?
O10 C53 O9 126.6(4) . . ?
O10 C53 C54 117.3(5) . . ?
O9 C53 C54 116.1(5) . . ?
N9 C55 C56 172(2) . . ?
N10 C57 C58 164(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 N2 1.844(3) . ?
Co1 O1 1.878(3) . ?
Co1 O4 1.896(3) . ?
Co1 O12 1.905(3) . ?
Co1 O2 1.918(3) . ?
Co1 O11 1.965(2) . ?
Co1 Co2 2.9244(7) . ?
Co1 Co3 2.9798(7) . ?
Co2 O3 1.967(3) . ?
Co2 N3 2.020(3) . ?
Co2 O11 2.050(3) . ?
Co2 O5 2.051(3) . ?
Co2 O2 2.071(3) . ?
Co3 O6 1.885(3) . ?
Co3 N6 1.886(3) . ?
Co3 O9 1.914(3) . ?
Co3 O7 1.934(3) . ?
Co3 O11 1.939(3) . ?
Co3 O12 1.984(3) . ?
Co3 Co4 2.9386(7) . ?
Co4 O8 1.983(3) . ?
Co4 N7 2.018(3) . ?
Co4 O10 2.039(3) . ?
Co4 O12 2.057(3) . ?
Co4 O7 2.076(3) . ?
O1 C7 1.295(5) . ?
O2 C10 1.347(5) . ?
O3 C16 1.293(5) . ?
O4 C26 1.272(6) . ?
O5 C26 1.247(5) . ?
O6 C34 1.293(5) . ?
O7 C37 1.346(4) . ?
O8 C43 1.287(5) . ?
O9 C53 1.271(6) . ?
O10 C53 1.251(6) . ?
O13 C3 1.364(6) . ?
O13 C23 1.422(8) . ?
O14 C20 1.365(7) . ?
O14 C25 1.392(8) . ?
O15 C30 1.383(6) . ?
O15 C52 1.410(8) . ?
O16 C47 1.385(5) . ?
O16 C50 1.412(6) . ?
N1 C7 1.316(6) . ?
N1 N2 1.393(5) . ?
N2 C8 1.283(6) . ?
N3 C15 1.287(5) . ?
N3 N4 1.390(5) . ?
N4 C16 1.310(5) . ?
N5 C34 1.312(5) . ?
N5 N6 1.399(5) . ?
N6 C35 1.278(5) . ?
N7 C42 1.287(5) . ?
N7 N8 1.397(5) . ?
N8 C43 1.323(6) . ?
C1 C6 1.356(7) . ?
C1 C2 1.381(7) . ?
C2 C3 1.355(7) . ?
C3 C4 1.378(9) . ?
C4 C5 1.378(8) . ?
C5 C6 1.381(7) . ?
C6 C7 1.466(6) . ?
C8 C9 1.431(6) . ?
C9 C14 1.380(6) . ?
C9 C10 1.414(6) . ?
C10 C11 1.405(6) . ?
C11 C12 1.407(6) . ?
C11 C15 1.448(6) . ?
C12 C13 1.378(7) . ?
C13 C14 1.383(7) . ?
C13 C24 1.516(6) . ?
C16 C17 1.484(6) . ?
C17 C22 1.362(7) . ?
C17 C18 1.374(6) . ?
C18 C19 1.382(7) . ?
C19 C20 1.345(8) . ?
C20 C21 1.388(9) . ?
C21 C22 1.380(8) . ?
C26 C27 1.495(7) . ?
C28 C29 1.374(7) . ?
C28 C33 1.382(6) . ?
C29 C30 1.363(7) . ?
C30 C31 1.382(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.372(7) . ?
C33 C34 1.484(6) . ?
C35 C36 1.445(6) . ?
C36 C41 1.394(6) . ?
C36 C37 1.408(5) . ?
C37 C38 1.417(5) . ?
C38 C39 1.399(5) . ?
C38 C42 1.446(6) . ?
C39 C40 1.377(6) . ?
C40 C41 1.375(6) . ?
C40 C51 1.517(6) . ?
C43 C44 1.482(6) . ?
C44 C45 1.365(7) . ?
C44 C49 1.388(6) . ?
C45 C46 1.383(7) . ?
C46 C47 1.365(7) . ?
C47 C48 1.390(7) . ?
C48 C49 1.372(6) . ?
C53 C54 1.523(7) . ?
N9 C55 1.182(8) . ?
C55 C56 1.443(8) . ?
N10 C57 1.186(9) . ?
C57 C58 1.442(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O16 0.98 1.77 2.735(4) 169.6 4_665
O12 H12A O15 0.98 1.78 2.744(4) 168.0 3_656
