#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:26:52 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700779.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_7700779
loop_
_publ_author_name
'Yang, Ming-Xing'
'Chen, Li-Juan'
'Ma, Rong'
'Cai, Jian-Nan'
'Shi, Yuan-De'
'Lin, Shen'
_publ_section_title
;
 Three 3D Co(ii) cluster-based MOFs constructed from polycarboxylate acids
 and bis(imidazole) ligands and their derivatives: magnetic properties and
 catalytic performance for the ORR.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13369
_journal_page_last               13377
_journal_paper_doi               10.1039/c9dt02278c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C66 H46 Co3 N8 O13'
_chemical_formula_sum            'C66 H46 Co3 N8 O13'
_chemical_formula_weight         1335.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-14 deposited with the CCDC.    2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.475(2)
_cell_angle_beta                 100.277(3)
_cell_angle_gamma                101.979(2)
_cell_formula_units_Z            2
_cell_length_a                   10.750(2)
_cell_length_b                   16.747(4)
_cell_length_c                   17.011(4)
_cell_measurement_reflns_used    8475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.53
_cell_volume                     2919.7(11)
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1456
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30552
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       column
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7430
_reflns_number_total             13057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02278c2.cif
_cod_data_source_block           C66H46Co3N8O13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700779--7700781.cif.
;
_cod_database_code               7700779
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.69734(3) 0.75065(2) 0.20074(2) 0.02814(10) Uani 1 1 d . .
Co2 Co 0.40820(3) 0.76176(2) 0.12552(2) 0.02890(10) Uani 1 1 d . .
Co3 Co 0.61088(4) 0.75523(2) -0.31084(2) 0.03433(11) Uani 1 1 d . .
O1 O 0.5336(2) 0.63469(13) 0.67086(13) 0.0476(6) Uani 1 1 d . .
O2 O 0.4051(2) 0.69550(12) 0.59590(12) 0.0440(5) Uani 1 1 d . .
O3 O 0.3390(2) 0.67566(13) 0.18747(12) 0.0470(6) Uani 1 1 d . .
O4 O 0.5446(2) 0.68074(13) 0.24190(12) 0.0462(6) Uani 1 1 d . .
O5 O -0.12200(18) 0.76768(12) 0.28916(12) 0.0405(5) Uani 1 1 d . .
O6 O -0.13068(18) 0.82702(12) 0.17961(11) 0.0385(5) Uani 1 1 d . .
O7 O 0.45894(17) 0.86107(12) 0.20801(11) 0.0367(5) Uani 1 1 d . .
O8 O 0.66163(19) 0.85312(13) 0.25906(13) 0.0517(6) Uani 1 1 d . .
O9 O 0.42052(18) 0.66567(12) 0.00982(12) 0.0405(5) Uani 1 1 d . .
O10 O 0.57562(17) 0.76227(11) 0.08693(10) 0.0300(4) Uani 1 1 d . .
O11 O 0.77636(19) 0.80439(13) -0.23455(12) 0.0446(5) Uani 1 1 d . .
O12 O 0.9824(2) 0.86968(14) -0.22573(14) 0.0578(6) Uani 1 1 d . .
N1 N 0.7337(2) 0.64245(14) 0.14782(13) 0.0314(6) Uani 1 1 d . .
N2 N 0.8226(2) 0.55961(14) 0.07923(14) 0.0344(6) Uani 1 1 d . .
N3 N 0.2765(2) 0.80165(15) 0.04812(13) 0.0338(6) Uani 1 1 d . .
N4 N 0.1534(2) 0.88340(14) 0.00189(13) 0.0309(6) Uani 1 1 d . .
N5 N 0.5126(2) 0.81519(15) -0.24243(14) 0.0369(6) Uani 1 1 d . .
N6 N 0.4705(2) 0.89785(15) -0.14667(14) 0.0371(6) Uani 1 1 d . .
N7 N 0.6748(2) 0.80011(14) -0.40681(13) 0.0354(6) Uani 1 1 d . .
N8 N 0.8004(2) 0.87547(14) -0.47428(13) 0.0341(6) Uani 1 1 d . .
C1 C 0.3314(3) 0.55123(18) 0.59690(18) 0.0357(7) Uani 1 1 d . .
C2 C 0.2709(3) 0.51937(19) 0.51693(19) 0.0416(8) Uani 1 1 d . .
C3 C 0.1784(3) 0.4453(2) 0.5016(2) 0.0617(11) Uani 1 1 d . .
H3A H 0.137983 0.423546 0.448701 0.074 Uiso 1 1 calc R U
C4 C 0.1455(3) 0.4034(2) 0.5640(2) 0.0698(12) Uani 1 1 d . .
H4A H 0.082905 0.354033 0.552634 0.084 Uiso 1 1 calc R U
C5 C 0.2038(3) 0.4338(2) 0.6416(2) 0.0570(10) Uani 1 1 d . .
H5A H 0.181051 0.405646 0.683352 0.068 Uiso 1 1 calc R U
C6 C 0.2980(3) 0.5075(2) 0.65837(19) 0.0450(8) Uani 1 1 d . .
H6A H 0.339136 0.527729 0.711534 0.054 Uiso 1 1 calc R U
C7 C 0.3095(3) 0.55823(18) 0.44703(17) 0.0369(7) Uani 1 1 d . .
C8 C 0.2182(3) 0.5721(2) 0.38426(19) 0.0525(9) Uani 1 1 d . .
H8A H 0.130779 0.559232 0.386980 0.063 Uiso 1 1 calc R U
C9 C 0.2543(3) 0.6045(2) 0.31782(18) 0.0472(9) Uani 1 1 d . .
H9A H 0.191140 0.613477 0.276749 0.057 Uiso 1 1 calc R U
C10 C 0.3831(3) 0.62360(17) 0.31181(17) 0.0330(7) Uani 1 1 d . .
C11 C 0.4756(3) 0.60991(17) 0.37378(17) 0.0364(7) Uani 1 1 d . .
H11A H 0.562802 0.622023 0.370478 0.044 Uiso 1 1 calc R U
C12 C 0.4389(3) 0.57831(18) 0.44053(18) 0.0388(7) Uani 1 1 d . .
H12A H 0.502379 0.570327 0.482002 0.047 Uiso 1 1 calc R U
C13 C 0.4262(3) 0.66265(17) 0.24275(18) 0.0365(7) Uani 1 1 d . .
C14 C 0.4281(3) 0.63233(19) 0.62054(18) 0.0379(7) Uani 1 1 d . .
C15 C 0.4755(3) 0.97814(17) 0.34870(17) 0.0329(7) Uani 1 1 d . .
C16 C 0.5812(3) 0.95658(17) 0.32173(17) 0.0316(7) Uani 1 1 d . .
C17 C 0.7061(3) 1.00286(19) 0.35361(19) 0.0442(8) Uani 1 1 d . .
H17A H 0.775910 0.987598 0.335913 0.053 Uiso 1 1 calc R U
C18 C 0.7288(3) 1.0708(2) 0.4108(2) 0.0532(9) Uani 1 1 d . .
H18A H 0.812924 1.101883 0.430574 0.064 Uiso 1 1 calc R U
C19 C 0.6262(3) 1.0925(2) 0.43872(19) 0.0529(9) Uani 1 1 d . .
H19A H 0.640594 1.138207 0.477652 0.064 Uiso 1 1 calc R U
C20 C 0.5015(3) 1.04602(19) 0.40846(19) 0.0468(8) Uani 1 1 d . .
H20A H 0.432934 1.060357 0.428509 0.056 Uiso 1 1 calc R U
C21 C 0.3384(3) 0.93278(18) 0.31866(16) 0.0311(7) Uani 1 1 d . .
C22 C 0.2911(3) 0.85462(19) 0.33712(17) 0.0385(7) Uani 1 1 d . .
H22A H 0.348262 0.827368 0.365011 0.046 Uiso 1 1 calc R U
C23 C 0.1604(3) 0.81653(18) 0.31479(18) 0.0380(7) Uani 1 1 d . .
H23A H 0.130156 0.764938 0.329228 0.046 Uiso 1 1 calc R U
C24 C 0.0739(3) 0.85532(18) 0.27071(16) 0.0308(7) Uani 1 1 d . .
C25 C 0.1211(3) 0.93331(18) 0.25206(16) 0.0333(7) Uani 1 1 d . .
H25A H 0.064675 0.959968 0.222630 0.040 Uiso 1 1 calc R U
C26 C 0.2510(3) 0.97176(18) 0.27673(16) 0.0327(7) Uani 1 1 d . .
H26A H 0.280393 1.024686 0.265027 0.039 Uiso 1 1 calc R U
C27 C 0.5647(3) 0.88442(17) 0.25811(17) 0.0318(7) Uani 1 1 d . .
C28 C -0.0676(3) 0.81438(17) 0.24620(17) 0.0313(7) Uani 1 1 d . .
C29 C 0.9375(3) 0.72473(19) -0.23014(17) 0.0372(7) Uani 1 1 d . .
C30 C 1.0301(3) 0.7123(2) -0.2760(2) 0.0544(10) Uani 1 1 d . .
H30A H 1.064067 0.753354 -0.304551 0.065 Uiso 1 1 calc R U
C31 C 1.0705(4) 0.6399(3) -0.2788(2) 0.0705(12) Uani 1 1 d . .
H31A H 1.131921 0.632206 -0.309226 0.085 Uiso 1 1 calc R U
C32 C 1.0218(4) 0.5791(3) -0.2377(2) 0.0723(12) Uani 1 1 d . .
H32A H 1.048312 0.529653 -0.240296 0.087 Uiso 1 1 calc R U
C33 C 0.9317(4) 0.5923(2) -0.1916(2) 0.0629(11) Uani 1 1 d . .
H33A H 0.899972 0.551058 -0.162524 0.075 Uiso 1 1 calc R U
C34 C 0.8871(3) 0.66376(19) -0.18703(17) 0.0378(7) Uani 1 1 d . .
C35 C 0.7951(3) 0.67420(18) -0.13361(17) 0.0350(7) Uani 1 1 d . .
C36 C 0.6731(3) 0.6225(2) -0.1467(2) 0.0520(10) Uani 1 1 d . .
H36A H 0.647667 0.579986 -0.189689 0.062 Uiso 1 1 calc R U
C37 C 0.5876(3) 0.6335(2) -0.09577(19) 0.0520(10) Uani 1 1 d . .
H37A H 0.505007 0.599021 -0.105884 0.062 Uiso 1 1 calc R U
C38 C 0.6250(3) 0.69560(17) -0.03002(16) 0.0300(6) Uani 1 1 d . .
C39 C 0.7457(3) 0.74771(18) -0.01836(17) 0.0380(7) Uani 1 1 d . .
H39A H 0.771304 0.790410 0.024454 0.046 Uiso 1 1 calc R U
C40 C 0.8291(3) 0.73759(19) -0.06909(18) 0.0443(8) Uani 1 1 d . .
H40A H 0.910030 0.773863 -0.060135 0.053 Uiso 1 1 calc R U
C41 C 0.8973(3) 0.8061(2) -0.22956(16) 0.0426(8) Uani 1 1 d . .
C42 C 0.5344(3) 0.70622(17) 0.02421(17) 0.0293(6) Uani 1 1 d . .
C43 C 0.6504(3) 0.56754(19) 0.1272(2) 0.0519(10) Uani 1 1 d . .
H43A H 0.569304 0.553881 0.140898 0.062 Uiso 1 1 calc R U
C44 C 0.7016(3) 0.5157(2) 0.0842(2) 0.0647(12) Uani 1 1 d . .
H44A H 0.662986 0.461264 0.062348 0.078 Uiso 1 1 calc R U
C45 C 0.8352(3) 0.63544(17) 0.11764(17) 0.0330(7) Uani 1 1 d . .
H45A H 0.907957 0.678204 0.122309 0.040 Uiso 1 1 calc R U
C46 C 0.9133(3) 0.52966(17) 0.03865(18) 0.0354(7) Uani 1 1 d . .
C47 C 1.0416(3) 0.57072(19) 0.0555(2) 0.0505(10) Uani 1 1 d . .
H47A H 1.069844 0.618250 0.092950 0.061 Uiso 1 1 calc R U
C48 C 0.8710(3) 0.45917(19) -0.0164(2) 0.0479(9) Uani 1 1 d . .
H48A H 0.784057 0.431535 -0.027410 0.057 Uiso 1 1 calc R U
C49 C 0.2409(3) 0.78311(19) -0.03466(17) 0.0368(7) Uani 1 1 d . .
H49A H 0.264464 0.742140 -0.065751 0.044 Uiso 1 1 calc R U
C50 C 0.1663(3) 0.83401(18) -0.06352(17) 0.0362(7) Uani 1 1 d . .
H50A H 0.130796 0.835142 -0.117307 0.043 Uiso 1 1 calc R U
C51 C 0.2216(3) 0.86185(18) 0.06791(17) 0.0360(7) Uani 1 1 d . .
H51A H 0.228792 0.886313 0.120449 0.043 Uiso 1 1 calc R U
C52 C 0.0757(3) 0.94300(17) 0.00089(16) 0.0311(7) Uani 1 1 d . .
C53 C 0.0849(3) 0.99912(19) -0.05235(17) 0.0395(8) Uani 1 1 d . .
H53A H 0.141446 0.998518 -0.087787 0.047 Uiso 1 1 calc R U
C54 C -0.0088(3) 0.94260(19) 0.05313(17) 0.0381(7) Uani 1 1 d . .
H54A H -0.015011 0.903766 0.088690 0.046 Uiso 1 1 calc R U
C55 C 0.3857(3) 0.82283(19) -0.26284(18) 0.0454(8) Uani 1 1 d . .
H55A H 0.327229 0.797101 -0.309953 0.055 Uiso 1 1 calc R U
C56 C 0.3592(3) 0.8727(2) -0.20484(18) 0.0459(8) Uani 1 1 d . .
H56A H 0.280488 0.887367 -0.204171 0.055 Uiso 1 1 calc R U
C57 C 0.5602(3) 0.86132(18) -0.17254(17) 0.0382(7) Uani 1 1 d . .
H57A H 0.644967 0.868189 -0.144158 0.046 Uiso 1 1 calc R U
C58 C 0.4878(3) 0.95066(18) -0.07175(17) 0.0341(7) Uani 1 1 d . .
C59 C 0.4305(3) 1.01718(19) -0.07000(17) 0.0396(7) Uani 1 1 d . .
H59A H 0.383316 1.028705 -0.117232 0.048 Uiso 1 1 calc R U
C60 C 0.5565(3) 0.93378(19) -0.00172(18) 0.0404(8) Uani 1 1 d . .
H60A H 0.594624 0.888752 -0.002870 0.049 Uiso 1 1 calc R U
C61 C 0.6216(3) 0.78099(19) -0.48807(18) 0.0460(8) Uani 1 1 d . .
H61A H 0.544285 0.742741 -0.510431 0.055 Uiso 1 1 calc R U
C62 C 0.6981(3) 0.82592(18) -0.53043(18) 0.0440(8) Uani 1 1 d . .
H62A H 0.684628 0.823921 -0.586194 0.053 Uiso 1 1 calc R U
C63 C 0.7815(3) 0.85666(18) -0.40164(16) 0.0345(7) Uani 1 1 d . .
H63A H 0.837743 0.880962 -0.353250 0.041 Uiso 1 1 calc R U
C64 C 0.9016(3) 0.93823(18) -0.48777(16) 0.0338(7) Uani 1 1 d . .
C65 C 0.9656(3) 0.92441(18) -0.54950(17) 0.0408(8) Uani 1 1 d . .
H65A H 0.942041 0.874295 -0.583165 0.049 Uiso 1 1 calc R U
C66 C 0.9342(3) 1.01326(18) -0.43972(17) 0.0403(8) Uani 1 1 d . .
H66A H 0.888552 1.022337 -0.399442 0.048 Uiso 1 1 calc R U
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
O8 Co1 O4 88.08(9) . .
O8 Co1 N1 176.35(10) . .
O4 Co1 N1 89.54(8) . .
O8 Co1 O6 87.91(8) . 1_655
O4 Co1 O6 170.29(8) . 1_655
N1 Co1 O6 94.01(8) . 1_655
O8 Co1 O5 89.31(8) . 1_655
O4 Co1 O5 110.02(8) . 1_655
N1 Co1 O5 88.90(8) . 1_655
O6 Co1 O5 61.09(7) 1_655 1_655
O8 Co1 O10 92.64(8) . .
O4 Co1 O10 94.03(8) . .
N1 Co1 O10 90.28(8) . .
O6 Co1 O10 94.99(7) 1_655 .
O5 Co1 O10 155.93(7) 1_655 .
O8 Co1 C28 87.83(8) . 1_655
O4 Co1 C28 140.05(10) . 1_655
N1 Co1 C28 92.23(9) . 1_655
O6 Co1 C28 30.87(8) 1_655 1_655
O5 Co1 C28 30.23(8) 1_655 1_655
O10 Co1 C28 125.85(9) . 1_655
O3 Co2 O7 101.77(9) . .
O3 Co2 N3 116.56(9) . .
O7 Co2 N3 97.07(9) . .
O3 Co2 O10 120.52(9) . .
O7 Co2 O10 101.96(8) . .
N3 Co2 O10 113.45(8) . .
O11 Co3 O1 122.20(9) . 1_554
O11 Co3 N7 93.99(9) . .
O1 Co3 N7 114.24(9) 1_554 .
O11 Co3 N5 91.04(9) . .
O1 Co3 N5 110.48(9) 1_554 .
N7 Co3 N5 122.64(10) . .
C14 O1 Co3 100.15(19) . 1_556
C13 O3 Co2 112.44(19) . .
C13 O4 Co1 149.1(2) . .
C28 O5 Co1 88.20(18) . 1_455
C28 O6 Co1 90.05(17) . 1_455
C27 O7 Co2 126.26(18) . .
C27 O8 Co1 135.57(19) . .
C42 O10 Co2 100.51(16) . .
C42 O10 Co1 126.11(17) . .
Co2 O10 Co1 98.73(7) . .
C41 O11 Co3 137.88(19) . .
C45 N1 C43 105.3(2) . .
C45 N1 Co1 126.77(19) . .
C43 N1 Co1 127.33(19) . .
C45 N2 C44 105.9(2) . .
C45 N2 C46 127.9(2) . .
C44 N2 C46 126.2(2) . .
C51 N3 C49 106.0(2) . .
C51 N3 Co2 124.24(19) . .
C49 N3 Co2 129.07(19) . .
C51 N4 C50 107.2(2) . .
C51 N4 C52 126.4(2) . .
C50 N4 C52 126.3(2) . .
C57 N5 C55 105.2(2) . .
C57 N5 Co3 126.9(2) . .
C55 N5 Co3 127.6(2) . .
C57 N6 C56 106.5(2) . .
C57 N6 C58 126.8(3) . .
C56 N6 C58 126.7(2) . .
C63 N7 C61 105.2(2) . .
C63 N7 Co3 124.49(19) . .
C61 N7 Co3 130.3(2) . .
C63 N8 C62 106.5(2) . .
C63 N8 C64 125.3(2) . .
C62 N8 C64 128.1(2) . .
C6 C1 C2 119.1(3) . .
C6 C1 C14 117.6(3) . .
C2 C1 C14 123.3(3) . .
C3 C2 C1 118.9(3) . .
C3 C2 C7 118.4(3) . .
C1 C2 C7 122.5(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 119.6(3) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C1 C6 C5 121.0(3) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C8 C7 C12 117.4(3) . .
C8 C7 C2 121.8(3) . .
C12 C7 C2 120.8(3) . .
C9 C8 C7 121.4(3) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C10 C9 C8 120.6(3) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C9 C10 C11 118.7(3) . .
C9 C10 C13 122.0(3) . .
C11 C10 C13 119.2(3) . .
C12 C11 C10 120.3(3) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C11 C12 C7 121.5(3) . .
C11 C12 H12A 119.3 . .
C7 C12 H12A 119.3 . .
O4 C13 O3 123.3(3) . .
O4 C13 C10 119.0(3) . .
O3 C13 C10 117.7(3) . .
O2 C14 O1 120.7(3) . .
O2 C14 C1 121.4(3) . .
O1 C14 C1 117.7(3) . .
C20 C15 C16 117.6(3) . .
C20 C15 C21 118.3(2) . .
C16 C15 C21 124.1(2) . .
C17 C16 C15 119.9(3) . .
C17 C16 C27 117.9(3) . .
C15 C16 C27 122.2(2) . .
C18 C17 C16 121.4(3) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 C19 119.6(3) . .
C17 C18 H18A 120.2 . .
C19 C18 H18A 120.2 . .
C18 C19 C20 119.5(3) . .
C18 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C19 C20 C15 122.0(3) . .
C19 C20 H20A 119.0 . .
C15 C20 H20A 119.0 . .
C26 C21 C22 118.1(3) . .
C26 C21 C15 119.5(3) . .
C22 C21 C15 122.2(3) . .
C23 C22 C21 121.2(3) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
C22 C23 C24 120.2(3) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C25 C24 C23 118.6(3) . .
C25 C24 C28 120.9(3) . .
C23 C24 C28 120.4(3) . .
C26 C25 C24 120.7(3) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
C25 C26 C21 121.1(3) . .
C25 C26 H26A 119.4 . .
C21 C26 H26A 119.4 . .
O7 C27 O8 125.3(3) . .
O7 C27 C16 118.9(2) . .
O8 C27 C16 115.8(2) . .
O5 C28 O6 120.6(3) . .
O5 C28 C24 121.0(3) . .
O6 C28 C24 118.4(3) . .
O5 C28 Co1 61.58(15) . 1_455
O6 C28 Co1 59.08(14) . 1_455
C24 C28 Co1 177.4(2) . 1_455
C34 C29 C30 120.1(3) . .
C34 C29 C41 122.4(3) . .
C30 C29 C41 117.5(3) . .
C31 C30 C29 120.2(3) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C32 C31 C30 120.7(3) . .
C32 C31 H31A 119.6 . .
C30 C31 H31A 119.6 . .
C31 C32 C33 118.7(4) . .
C31 C32 H32A 120.6 . .
C33 C32 H32A 120.6 . .
C34 C33 C32 122.9(3) . .
C34 C33 H33A 118.5 . .
C32 C33 H33A 118.5 . .
C33 C34 C29 117.3(3) . .
C33 C34 C35 119.4(3) . .
C29 C34 C35 123.2(3) . .
C36 C35 C40 118.1(2) . .
C36 C35 C34 121.4(3) . .
C40 C35 C34 120.6(3) . .
C35 C36 C37 120.5(3) . .
C35 C36 H36A 119.8 . .
C37 C36 H36A 119.8 . .
C38 C37 C36 120.6(3) . .
C38 C37 H37A 119.7 . .
C36 C37 H37A 119.7 . .
C39 C38 C37 118.5(2) . .
C39 C38 C42 121.3(2) . .
C37 C38 C42 120.2(2) . .
C40 C39 C38 120.9(3) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C39 C40 C35 121.4(3) . .
C39 C40 H40A 119.3 . .
C35 C40 H40A 119.3 . .
O12 C41 O11 124.3(3) . .
O12 C41 C29 118.3(3) . .
O11 C41 C29 117.4(3) . .
O9 C42 O10 119.7(2) . .
O9 C42 C38 122.2(2) . .
O10 C42 C38 118.1(2) . .
C44 C43 N1 110.4(3) . .
C44 C43 H43A 124.8 . .
N1 C43 H43A 124.8 . .
C43 C44 N2 106.1(3) . .
C43 C44 H44A 127.0 . .
N2 C44 H44A 127.0 . .
N1 C45 N2 112.3(2) . .
N1 C45 H45A 123.8 . .
N2 C45 H45A 123.8 . .
C47 C46 C48 120.5(2) . .
C47 C46 N2 120.0(3) . .
C48 C46 N2 119.5(3) . .
C46 C47 C48 119.6(3) . 2_765
C46 C47 H47A 120.2 . .
C48 C47 H47A 120.2 2_765 .
C46 C48 C47 119.9(3) . 2_765
C46 C48 H48A 120.0 . .
C47 C48 H48A 120.0 2_765 .
C50 C49 N3 109.2(2) . .
C50 C49 H49A 125.4 . .
N3 C49 H49A 125.4 . .
C49 C50 N4 106.6(2) . .
C49 C50 H50A 126.7 . .
N4 C50 H50A 126.7 . .
N3 C51 N4 111.1(3) . .
N3 C51 H51A 124.5 . .
N4 C51 H51A 124.5 . .
C53 C52 C54 120.9(3) . .
C53 C52 N4 119.7(2) . .
C54 C52 N4 119.5(3) . .
C52 C53 C54 119.5(3) . 2_575
C52 C53 H53A 120.2 . .
C54 C53 H53A 120.2 2_575 .
C52 C54 C53 119.6(3) . 2_575
C52 C54 H54A 120.2 . .
C53 C54 H54A 120.2 2_575 .
C56 C55 N5 110.1(3) . .
C56 C55 H55A 125.0 . .
N5 C55 H55A 125.0 . .
C55 C56 N6 106.6(3) . .
C55 C56 H56A 126.7 . .
N6 C56 H56A 126.7 . .
N5 C57 N6 111.6(3) . .
N5 C57 H57A 124.2 . .
N6 C57 H57A 124.2 . .
C60 C58 C59 119.8(3) . .
C60 C58 N6 120.6(3) . .
C59 C58 N6 119.5(3) . .
C60 C59 C58 119.7(3) 2_675 .
C60 C59 H59A 120.1 2_675 .
C58 C59 H59A 120.1 . .
C58 C60 C59 120.5(3) . 2_675
C58 C60 H60A 119.7 . .
C59 C60 H60A 119.7 2_675 .
C62 C61 N7 110.0(3) . .
C62 C61 H61A 125.0 . .
N7 C61 H61A 125.0 . .
C61 C62 N8 106.1(3) . .
C61 C62 H62A 126.9 . .
N8 C62 H62A 126.9 . .
N7 C63 N8 112.2(3) . .
N7 C63 H63A 123.9 . .
N8 C63 H63A 123.9 . .
C66 C64 C65 120.4(3) . .
C66 C64 N8 119.4(2) . .
C65 C64 N8 120.1(3) . .
C64 C65 C66 118.7(3) . 2_774
C64 C65 H65A 120.7 . .
C66 C65 H65A 120.7 2_774 .
C64 C66 C65 120.9(3) . 2_774
C64 C66 H66A 119.6 . .
C65 C66 H66A 119.6 2_774 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O8 2.0399(19) .
Co1 O4 2.0800(19) .
Co1 N1 2.087(2) .
Co1 O6 2.1275(19) 1_655
Co1 O5 2.182(2) 1_655
Co1 O10 2.1845(19) .
Co1 C28 2.480(3) 1_655
Co2 O3 1.966(2) .
Co2 O7 1.9843(18) .
Co2 N3 2.020(2) .
Co2 O10 2.0215(17) .
Co3 O11 1.973(2) .
Co3 O1 1.988(2) 1_554
Co3 N7 2.030(2) .
Co3 N5 2.033(2) .
O1 C14 1.284(3) .
O2 C14 1.230(3) .
O3 C13 1.273(4) .
O4 C13 1.248(3) .
O5 C28 1.249(3) .
O6 C28 1.273(3) .
O7 C27 1.256(3) .
O8 C27 1.258(3) .
O9 C42 1.239(3) .
O10 C42 1.298(3) .
O11 C41 1.282(3) .
O12 C41 1.240(3) .
N1 C45 1.308(3) .
N1 C43 1.355(3) .
N2 C45 1.340(3) .
N2 C44 1.377(3) .
N2 C46 1.434(3) .
N3 C51 1.316(3) .
N3 C49 1.379(3) .
N4 C51 1.350(3) .
N4 C50 1.367(3) .
N4 C52 1.428(3) .
N5 C57 1.310(3) .
N5 C55 1.382(4) .
N6 C57 1.357(3) .
N6 C56 1.371(4) .
N6 C58 1.440(3) .
N7 C63 1.311(3) .
N7 C61 1.378(3) .
N8 C63 1.343(3) .
N8 C62 1.380(3) .
N8 C64 1.415(3) .
C1 C6 1.389(4) .
C1 C2 1.400(4) .
C1 C14 1.500(4) .
C2 C3 1.389(4) .
C2 C7 1.490(4) .
C3 C4 1.385(5) .
C3 H3A 0.9300 .
C4 C5 1.356(5) .
C4 H4A 0.9300 .
C5 C6 1.393(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.387(4) .
C7 C12 1.389(4) .
C8 C9 1.382(4) .
C8 H8A 0.9300 .
C9 C10 1.380(4) .
C9 H9A 0.9300 .
C10 C11 1.385(4) .
C10 C13 1.496(4) .
C11 C12 1.383(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C15 C20 1.397(4) .
C15 C16 1.398(4) .
C15 C21 1.484(4) .
C16 C17 1.388(4) .
C16 C27 1.502(4) .
C17 C18 1.375(4) .
C17 H17A 0.9300 .
C18 C19 1.376(4) .
C18 H18A 0.9300 .
C19 C20 1.383(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C26 1.386(4) .
C21 C22 1.389(4) .
C22 C23 1.385(4) .
C22 H22A 0.9300 .
C23 C24 1.394(4) .
C23 H23A 0.9300 .
C24 C25 1.387(4) .
C24 C28 1.498(4) .
C25 C26 1.381(4) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C29 C34 1.389(4) .
C29 C30 1.406(4) .
C29 C41 1.512(4) .
C30 C31 1.370(5) .
C30 H30A 0.9300 .
C31 C32 1.358(5) .
C31 H31A 0.9300 .
C32 C33 1.388(4) .
C32 H32A 0.9300 .
C33 C34 1.379(4) .
C33 H33A 0.9300 .
C34 C35 1.483(3) .
C35 C36 1.381(4) .
C35 C40 1.392(4) .
C36 C37 1.397(4) .
C36 H36A 0.9300 .
C37 C38 1.392(4) .
C37 H37A 0.9300 .
C38 C39 1.375(4) .
C38 C42 1.481(3) .
C39 C40 1.374(3) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C43 C44 1.346(4) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C47 1.372(4) .
C46 C48 1.375(4) .
C47 C48 1.390(3) 2_765
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C50 1.355(4) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 C53 1.367(4) .
C52 C54 1.379(3) .
C53 C54 1.398(4) 2_575
C53 H53A 0.9300 .
C54 H54A 0.9300 .
C55 C56 1.339(4) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C58 C60 1.372(4) .
C58 C59 1.381(4) .
C59 C60 1.372(4) 2_675
C59 H59A 0.9300 .
C60 H60A 0.9300 .
C61 C62 1.349(4) .
C61 H61A 0.9300 .
C62 H62A 0.9300 .
C63 H63A 0.9300 .
C64 C66 1.374(4) .
C64 C65 1.381(3) .
C65 C66 1.386(4) 2_774
C65 H65A 0.9300 .
C66 H66A 0.9300 .
