#------------------------------------------------------------------------------
#$Date: 2022-03-18 01:36:57 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244631.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_7244631
loop_
_publ_author_name
'Fonseca, Daniela'
'Perez, Adres Felipe'
'Cobo Domingo, Justo'
'Zapata Rivera, Jhon Enrique'
'Hurtado Belalcazar, John'
'Macías, Mario A.'
_publ_section_title
;
 Influence of the Lewis basicity hardness of crystallization solvents on
 the coordination sphere of the complex
 [Co(3,5-dinitrobenzoate-O,O’)2]: Crystallographic and Theoretical
 Analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00177B
_journal_year                    2022
_chemical_formula_sum            'C54 H38 Co3 N18 O37'
_chemical_formula_weight         1707.81
_chemical_name_systematic
'Cocrystal (1:1:3) bis[(acetonitrile-N)aqua-/u-/k^2,1^-3,5-dinitrobenzoatobis(/u-/k^1,1/'^-3,5-dinitrobenzoato))Cobalto(II)]Cobalto(II) : bis[bis(acetonitrile-N)-/u-/k^2,1^-3,5-dinitrobenzoatobis(/u²-/k^1,1/'^-3,5-dinitrobenzoato))Cobalto(II)]Cobalto(II) : acetonitrile'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-21 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.217(3)
_cell_angle_beta                 102.517(3)
_cell_angle_gamma                100.460(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2634(8)
_cell_length_b                   12.6777(9)
_cell_length_c                   25.2927(18)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      1.74
_cell_volume                     3391.5(4)
_computing.cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker Nano Inc., 2019)'
_computing.data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            168659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_min         2.266
_diffrn_source
'INCOATEC high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7009
_exptl.absorpt_correction_type   Multi--Scan
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         20677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+2.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16206
_reflns_number_total             20677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00177b2.cif
_cod_data_source_block           191016_DF2A_0m
_cod_database_code               7244631
_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.
;
_computing_bruker_data_scaling
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.500000 0.000000 0.01176(6) Uani 1 2 d S . P . .
Co2 Co 0.07775(2) 0.62196(2) -0.11025(2) 0.01487(5) Uani 1 1 d . . . . .
Co3 Co 0.500000 1.000000 0.500000 0.01085(6) Uani 1 2 d S . P . .
Co4 Co 0.55627(2) 1.11778(2) 0.38589(2) 0.01347(5) Uani 1 1 d . . . . .
O1 O -0.12590(10) 0.42036(9) -0.07247(4) 0.0176(2) Uani 1 1 d . . . . .
O2AA O -0.08747(11) 0.50731(9) -0.14037(5) 0.0184(2) Uani 1 1 d . . . . .
O3AA O 0.03394(11) 0.73916(9) -0.05908(5) 0.0191(2) Uani 1 1 d . . . . .
O1AA O 0.26217(15) 1.20053(11) 0.09276(7) 0.0389(4) Uani 1 1 d . . . . .
O6AA O -0.09597(16) 1.06991(11) 0.15912(6) 0.0374(3) Uani 1 1 d . . . . .
O4AA O -0.05197(10) 0.64882(9) -0.00155(5) 0.0171(2) Uani 1 1 d . . . . .
O5AA O 0.14147(10) 0.54643(9) -0.04173(4) 0.0154(2) Uani 1 1 d . . . . .
O8 O 0.44651(15) 0.22264(14) -0.13305(7) 0.0408(4) Uani 1 1 d . . . . .
O9AA O 0.51939(12) 0.35856(12) 0.11954(6) 0.0291(3) Uani 1 1 d . . . . .
O10 O 0.19499(11) 0.50431(9) -0.11958(5) 0.0204(2) Uani 1 1 d . . . . .
O7AA O 0.03292(14) 0.66591(12) -0.18464(6) 0.0315(3) Uani 1 1 d . . . . .
O12 O -0.50301(12) -0.00661(10) -0.20781(5) 0.0259(3) Uani 1 1 d . . . . .
O8AA O -0.52490(13) 0.24446(11) -0.33871(5) 0.0297(3) Uani 1 1 d . . . . .
O14 O 0.44277(10) 1.14662(9) 0.49670(5) 0.0157(2) Uani 1 1 d . . . . .
O15 O 0.52285(11) 1.23896(9) 0.43845(5) 0.0178(2) Uani 1 1 d . . . . .
O16 O 0.63122(10) 1.04564(8) 0.45376(4) 0.0141(2) Uani 1 1 d . . . . .
O17 O 1.02900(14) 0.67726(12) 0.43093(7) 0.0345(3) Uani 1 1 d . . . . .
O18 O 1.01651(12) 0.86179(11) 0.61121(5) 0.0268(3) Uani 1 1 d . . . . .
O19 O 0.90338(14) 0.98166(12) 0.61829(5) 0.0310(3) Uani 1 1 d . . . . .
O20 O 0.66932(11) 0.99725(9) 0.37281(5) 0.0186(2) Uani 1 1 d . . . . .
O21 O 0.39332(10) 1.00386(9) 0.36128(5) 0.0181(2) Uani 1 1 d . . . . .
O22 O 0.00499(12) 0.47656(10) 0.29129(6) 0.0283(3) Uani 1 1 d . . . . .
O23 O -0.04022(14) 0.72804(11) 0.16513(5) 0.0329(3) Uani 1 1 d . . . . .
O24 O 0.37004(10) 0.91331(9) 0.42983(4) 0.0159(2) Uani 1 1 d . . . . .
O25 O 0.27123(12) 1.41163(11) 0.61474(6) 0.0271(3) Uani 1 1 d . . . . .
O26 O 0.38926(13) 1.57152(10) 0.65407(5) 0.0249(3) Uani 1 1 d . . . . .
O27 O 0.75488(13) 1.70004(10) 0.59080(6) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.24657(13) 0.74449(12) -0.09733(6) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.30472(12) 1.09665(11) 0.02559(6) 0.0314(3) Uani 1 1 d . . . . .
O3 O -0.22169(13) 0.91483(13) 0.11669(6) 0.0333(3) Uani 1 1 d . . . . .
O4 O 0.54157(14) 0.17706(12) -0.05936(7) 0.0394(4) Uani 1 1 d . . . . .
O5 O 0.41169(16) 0.48215(15) 0.12569(6) 0.0438(4) Uani 1 1 d . . . . .
O6 O -0.32687(13) 0.02452(11) -0.14670(6) 0.0321(3) Uani 1 1 d . . . . .
O7 O -0.47568(13) 0.41572(11) -0.29672(5) 0.0290(3) Uani 1 1 d . . . . .
N8 N 0.73027(13) 1.23195(12) 0.39621(6) 0.0214(3) Uani 1 1 d . . . . .
O9 O 0.93722(13) 0.72772(13) 0.35809(6) 0.0340(3) Uani 1 1 d . . . . .
O0AA O 0.16372(12) 0.52070(10) 0.36282(5) 0.0262(3) Uani 1 1 d . . . . .
O11 O 0.03734(15) 0.90004(11) 0.19993(6) 0.0365(4) Uani 1 1 d . . . . .
N1AA N 0.50092(14) 1.17437(11) 0.31277(6) 0.0212(3) Uani 1 1 d . . . . .
O13 O 0.80262(12) 1.59308(11) 0.52654(6) 0.0270(3) Uani 1 1 d . . . . .
N14 N 0.2243(2) 0.35899(18) 0.26337(9) 0.0470(5) Uani 1 1 d . . . . .
N15 N -0.19424(19) 0.22286(15) 0.24588(8) 0.0375(4) Uani 1 1 d . . . . .
N16 N 0.7348(3) 0.7558(2) 0.25216(12) 0.0777(10) Uani 1 1 d . . . . .
C1 C -0.14403(14) 0.43280(12) -0.12148(6) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.32089(15) 0.81860(14) -0.09724(8) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.41648(19) 0.91293(19) -0.09730(11) 0.0425(6) Uani 1 1 d . . . . .
H3A H 0.496891 0.891895 -0.093965 0.064 Uiso 1 1 calc R U . . .
H3B H 0.422968 0.972117 -0.065977 0.064 Uiso 1 1 calc R U . . .
H3C H 0.393871 0.938236 -0.131983 0.064 Uiso 1 1 calc R U . . .
C4 C -0.00188(14) 0.73266(12) -0.01555(6) 0.0153(3) Uani 1 1 d . . . . .
C5 C 0.01992(14) 0.84133(12) 0.02352(6) 0.0143(3) Uani 1 1 d . . . . .
C6 C -0.05821(14) 0.85881(12) 0.05810(6) 0.0157(3) Uani 1 1 d . . . . .
H6 H -0.124315 0.801374 0.059102 0.019 Uiso 1 1 calc R U . . .
C7 C -0.03721(15) 0.96240(13) 0.09117(6) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.06101(15) 1.04796(13) 0.09342(6) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.074680 1.117688 0.116991 0.022 Uiso 1 1 calc R U . . .
C9 C 0.13805(14) 1.02558(13) 0.05919(7) 0.0179(3) Uani 1 1 d . . . . .
N10 N 0.24285(14) 1.11412(12) 0.05928(7) 0.0246(3) Uani 1 1 d . . . . .
C11 C 0.11944(14) 0.92553(12) 0.02379(6) 0.0160(3) Uani 1 1 d . . . . .
H11 H 0.173076 0.914242 0.000173 0.019 Uiso 1 1 calc R U . . .
N12 N -0.12467(15) 0.98376(12) 0.12500(6) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.20222(14) 0.49577(12) -0.07047(6) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.28910(14) 0.43215(12) -0.04360(7) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.33832(15) 0.36076(13) -0.07600(7) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.315103 0.349431 -0.115244 0.023 Uiso 1 1 calc R U . . .
C16 C 0.42245(15) 0.30651(13) -0.04928(7) 0.0209(3) Uani 1 1 d . . . . .
N17 N 0.47430(14) 0.22988(13) -0.08322(7) 0.0277(3) Uani 1 1 d . . . . .
C18 C 0.46036(15) 0.32144(13) 0.00758(7) 0.0209(3) Uani 1 1 d . . . . .
H18 H 0.518469 0.283931 0.024925 0.025 Uiso 1 1 calc R U . . .
C19 C 0.40971(15) 0.39367(13) 0.03815(7) 0.0190(3) Uani 1 1 d . . . . .
C20 C 0.32406(14) 0.44919(13) 0.01400(7) 0.0170(3) Uani 1 1 d . . . . .
H20 H 0.290174 0.497517 0.036151 0.020 Uiso 1 1 calc R U . . .
N21 N 0.44945(13) 0.41263(13) 0.09899(6) 0.0232(3) Uani 1 1 d . . . . .
C22 C -0.24641(13) 0.34658(12) -0.16318(6) 0.0139(3) Uani 1 1 d . . . . .
C23 C -0.27586(13) 0.24098(12) -0.15331(6) 0.0147(3) Uani 1 1 d . . . . .
H23 H -0.233293 0.223048 -0.120375 0.018 Uiso 1 1 calc R U . . .
C24 C -0.36878(14) 0.16268(12) -0.19271(6) 0.0151(3) Uani 1 1 d . . . . .
N25 N -0.40189(13) 0.05217(11) -0.18170(6) 0.0190(3) Uani 1 1 d . . . . .
C26 C -0.43545(14) 0.18418(13) -0.24108(6) 0.0160(3) Uani 1 1 d . . . . .
H26 H -0.498804 0.129405 -0.267493 0.019 Uiso 1 1 calc R U . . .
C27 C -0.40385(14) 0.29074(13) -0.24852(6) 0.0155(3) Uani 1 1 d . . . . .
N28 N -0.47342(13) 0.31862(12) -0.29849(6) 0.0189(3) Uani 1 1 d . . . . .
C29 C -0.31103(14) 0.37249(12) -0.21108(6) 0.0149(3) Uani 1 1 d . . . . .
H29 H -0.292074 0.444354 -0.217973 0.018 Uiso 1 1 calc R U . . .
C30 C 0.49118(13) 1.23136(12) 0.48281(6) 0.0140(3) Uani 1 1 d . . . . .
C31 C 0.81072(15) 1.30010(14) 0.39520(8) 0.0232(3) Uani 1 1 d . . . . .
C32 C 0.91313(18) 1.38554(18) 0.39264(11) 0.0414(6) Uani 1 1 d . . . . .
H32A H 0.907746 1.455994 0.413403 0.062 Uiso 1 1 calc R U . . .
H32B H 0.908108 1.390128 0.353936 0.062 Uiso 1 1 calc R U . . .
H32C H 0.992650 1.368157 0.408861 0.062 Uiso 1 1 calc R U . . .
C33 C 0.68699(14) 0.99348(12) 0.42291(6) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.77944(13) 0.93367(12) 0.44913(6) 0.0149(3) Uani 1 1 d . . . . .
C35 C 0.81681(13) 0.95127(12) 0.50671(6) 0.0151(3) Uani 1 1 d . . . . .
H35 H 0.783913 0.999867 0.529197 0.018 Uiso 1 1 calc R U . . .
C36 C 0.90337(14) 0.89594(13) 0.53037(6) 0.0163(3) Uani 1 1 d . . . . .
C37 C 0.95292(14) 0.82359(13) 0.49920(7) 0.0186(3) Uani 1 1 d . . . . .
H37 H 1.010903 0.785466 0.516091 0.022 Uiso 1 1 calc R U . . .
C38 C 0.91385(14) 0.80958(13) 0.44228(7) 0.0184(3) Uani 1 1 d . . . . .
C39 C 0.82829(14) 0.86313(12) 0.41610(7) 0.0163(3) Uani 1 1 d . . . . .
H39 H 0.803912 0.851937 0.376876 0.020 Uiso 1 1 calc R U . . .
N40 N 0.96402(13) 0.73282(12) 0.40788(7) 0.0239(3) Uani 1 1 d . . . . .
N41 N 0.94387(12) 0.91445(11) 0.59113(6) 0.0193(3) Uani 1 1 d . . . . .
C42 C 0.34603(14) 0.92581(12) 0.38075(6) 0.0144(3) Uani 1 1 d . . . . .
C43 C 0.24698(13) 0.83625(12) 0.33944(6) 0.0137(3) Uani 1 1 d . . . . .
C44 C 0.18309(14) 0.85947(12) 0.29072(6) 0.0153(3) Uani 1 1 d . . . . .
H44 H 0.200783 0.931176 0.283509 0.018 Uiso 1 1 calc R U . . .
C45 C 0.09329(14) 0.77657(13) 0.25288(6) 0.0157(3) Uani 1 1 d . . . . .
C46 C 0.06509(14) 0.67000(12) 0.26078(6) 0.0157(3) Uani 1 1 d . . . . .
H46 H 0.004764 0.613535 0.233953 0.019 Uiso 1 1 calc R U . . .
C47 C 0.13013(13) 0.65085(12) 0.31011(6) 0.0145(3) Uani 1 1 d . . . . .
N48 N 0.09790(13) 0.54126(11) 0.32228(6) 0.0183(3) Uani 1 1 d . . . . .
C49 C 0.21979(13) 0.73125(12) 0.34991(6) 0.0142(3) Uani 1 1 d . . . . .
H49 H 0.261531 0.714950 0.383459 0.017 Uiso 1 1 calc R U . . .
N50 N 0.02486(13) 0.80303(12) 0.20212(6) 0.0206(3) Uani 1 1 d . . . . .
C51 C 0.49205(16) 1.21491(14) 0.27530(7) 0.0230(3) Uani 1 1 d . . . . .
C52 C 0.4829(2) 1.26770(16) 0.22785(8) 0.0308(4) Uani 1 1 d . . . . .
H52A H 0.455582 1.336166 0.236349 0.046 Uiso 1 1 calc R U . . .
H52B H 0.422323 1.218638 0.195589 0.046 Uiso 1 1 calc R U . . .
H52C H 0.564749 1.283778 0.219721 0.046 Uiso 1 1 calc R U . . .
C53 C 0.51452(13) 1.33920(12) 0.52282(6) 0.0136(3) Uani 1 1 d . . . . .
C54 C 0.43533(14) 1.35712(12) 0.55670(6) 0.0141(3) Uani 1 1 d . . . . .
H54 H 0.368485 1.299943 0.557278 0.017 Uiso 1 1 calc R U . . .
C55 C 0.45612(14) 1.46076(12) 0.58979(6) 0.0147(3) Uani 1 1 d . . . . .
N56 N 0.36589(13) 1.48263(11) 0.62209(6) 0.0177(2) Uani 1 1 d . . . . .
C57 C 0.55551(14) 1.54586(12) 0.59277(6) 0.0162(3) Uani 1 1 d . . . . .
H57 H 0.569258 1.615430 0.616492 0.019 Uiso 1 1 calc R U . . .
C58 C 0.63360(14) 1.52331(12) 0.55907(6) 0.0162(3) Uani 1 1 d . . . . .
N59 N 0.73852(13) 1.61171(11) 0.55908(6) 0.0205(3) Uani 1 1 d . . . . .
C60 C 0.61499(14) 1.42321(12) 0.52371(6) 0.0158(3) Uani 1 1 d . . . . .
H60 H 0.669357 1.411695 0.500474 0.019 Uiso 1 1 calc R U . . .
C61 C 0.19723(19) 0.27475(19) 0.27379(9) 0.0345(4) Uani 1 1 d . . . . .
C62 C 0.1603(2) 0.16738(19) 0.28659(10) 0.0434(5) Uani 1 1 d . . . . .
H62A H 0.095828 0.168814 0.307053 0.065 Uiso 1 1 calc R U . . .
H62B H 0.233015 0.149090 0.309224 0.065 Uiso 1 1 calc R U . . .
H62C H 0.127252 0.112035 0.252091 0.065 Uiso 1 1 calc R U . . .
C63 C -0.20139(18) 0.13572(16) 0.25427(8) 0.0286(4) Uani 1 1 d . . . . .
C64 C -0.20897(18) 0.02423(16) 0.26390(8) 0.0287(4) Uani 1 1 d . . . . .
H64A H -0.259893 -0.028419 0.230435 0.043 Uiso 1 1 calc R U . . .
H64B H -0.247212 0.016120 0.294749 0.043 Uiso 1 1 calc R U . . .
H64C H -0.124877 0.010306 0.272953 0.043 Uiso 1 1 calc R U . . .
C65 C 0.7157(2) 0.54642(19) 0.23861(9) 0.0380(5) Uani 1 1 d . . . . .
H65A H 0.761970 0.529312 0.272499 0.057 Uiso 1 1 calc R U . . .
H65B H 0.750004 0.521003 0.207677 0.057 Uiso 1 1 calc R U . . .
H65C H 0.627515 0.509516 0.230588 0.057 Uiso 1 1 calc R U . . .
C66 C 0.7270(2) 0.6640(2) 0.24608(10) 0.0412(5) Uani 1 1 d . . . . .
H7AA H 0.087(3) 0.699(3) -0.2026(15) 0.088(12) Uiso 1 1 d . . . . .
H7AB H -0.036(3) 0.643(3) -0.2055(14) 0.069(10) Uiso 1 1 d . . . . .
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
O1 Co1 O1 180.00(5) 2_565 . ?
O1 Co1 O4AA 85.64(5) 2_565 . ?
O1 Co1 O4AA 94.36(5) . . ?
O1 Co1 O4AA 94.36(5) 2_565 2_565 ?
O1 Co1 O4AA 85.64(5) . 2_565 ?
O4AA Co1 O4AA 180.0 . 2_565 ?
O1 Co1 O5AA 87.83(4) 2_565 . ?
O1 Co1 O5AA 92.17(4) . . ?
O4AA Co1 O5AA 90.79(4) . . ?
O4AA Co1 O5AA 89.20(4) 2_565 . ?
O1 Co1 O5AA 92.17(4) 2_565 2_565 ?
O1 Co1 O5AA 87.83(4) . 2_565 ?
O4AA Co1 O5AA 89.21(4) . 2_565 ?
O4AA Co1 O5AA 90.80(4) 2_565 2_565 ?
O5AA Co1 O5AA 180.0 . 2_565 ?
O3AA Co2 O7AA 102.69(6) . . ?
O3AA Co2 O2AA 103.06(5) . . ?
O7AA Co2 O2AA 84.41(5) . . ?
O3AA Co2 N1 83.10(5) . . ?
O7AA Co2 N1 83.55(6) . . ?
O2AA Co2 N1 167.45(5) . . ?
O3AA Co2 O5AA 90.57(4) . . ?
O7AA Co2 O5AA 166.69(6) . . ?
O2AA Co2 O5AA 93.80(4) . . ?
N1 Co2 O5AA 97.09(5) . . ?
O3AA Co2 O10 147.22(5) . . ?
O7AA Co2 O10 106.23(6) . . ?
O2AA Co2 O10 94.86(5) . . ?
N1 Co2 O10 85.12(5) . . ?
O5AA Co2 O10 60.71(4) . . ?
O3AA Co2 C13 119.53(5) . . ?
O7AA Co2 C13 136.22(6) . . ?
O2AA Co2 C13 96.09(5) . . ?
N1 Co2 C13 90.15(5) . . ?
O5AA Co2 C13 30.75(5) . . ?
O10 Co2 C13 29.99(5) . . ?
O24 Co3 O24 180.0 2_676 . ?
O24 Co3 O14 85.33(4) 2_676 . ?
O24 Co3 O14 94.67(4) . . ?
O24 Co3 O14 94.67(4) 2_676 2_676 ?
O24 Co3 O14 85.33(4) . 2_676 ?
O14 Co3 O14 180.0 . 2_676 ?
O24 Co3 O16 88.43(4) 2_676 . ?
O24 Co3 O16 91.57(4) . . ?
O14 Co3 O16 89.89(4) . . ?
O14 Co3 O16 90.11(4) 2_676 . ?
O24 Co3 O16 91.57(4) 2_676 2_676 ?
O24 Co3 O16 88.43(4) . 2_676 ?
O14 Co3 O16 90.11(4) . 2_676 ?
O14 Co3 O16 89.89(4) 2_676 2_676 ?
O16 Co3 O16 180.0 . 2_676 ?
O15 Co4 O21 104.28(5) . . ?
O15 Co4 N1AA 97.73(5) . . ?
O21 Co4 N1AA 87.86(5) . . ?
O15 Co4 N8 83.77(5) . . ?
O21 Co4 N8 169.37(5) . . ?
N1AA Co4 N8 84.13(6) . . ?
O15 Co4 O16 90.92(4) . . ?
O21 Co4 O16 93.65(4) . . ?
N1AA Co4 O16 170.58(5) . . ?
N8 Co4 O16 93.14(5) . . ?
O15 Co4 O20 147.53(5) . . ?
O21 Co4 O20 93.73(5) . . ?
N1AA Co4 O20 109.91(5) . . ?
N8 Co4 O20 82.49(5) . . ?
O16 Co4 O20 60.73(4) . . ?
O15 Co4 C33 119.73(5) . . ?
O21 Co4 C33 95.88(5) . . ?
N1AA Co4 C33 139.78(6) . . ?
N8 Co4 C33 85.84(5) . . ?
O16 Co4 C33 30.81(4) . . ?
O20 Co4 C33 29.99(4) . . ?
C1 O1 Co1 134.54(10) . . ?
C1 O2AA Co2 133.93(10) . . ?
C4 O3AA Co2 128.73(10) . . ?
C4 O4AA Co1 130.35(10) . . ?
C13 O5AA Co1 135.70(10) . . ?
C13 O5AA Co2 89.41(9) . . ?
Co1 O5AA Co2 112.98(5) . . ?
C13 O10 Co2 89.27(10) . . ?
Co2 O7AA H7AA 127(2) . . ?
Co2 O7AA H7AB 121(2) . . ?
H7AA O7AA H7AB 110(3) . . ?
C30 O14 Co3 130.60(10) . . ?
C30 O15 Co4 126.53(10) . . ?
C33 O16 Co3 134.94(9) . . ?
C33 O16 Co4 89.54(9) . . ?
Co3 O16 Co4 113.04(5) . . ?
C33 O20 Co4 88.86(9) . . ?
C42 O21 Co4 134.02(10) . . ?
C42 O24 Co3 132.89(10) . . ?
C2 N1 Co2 166.41(14) . . ?
C31 N8 Co4 168.30(14) . . ?
C51 N1AA Co4 168.03(14) . . ?
O1 C1 O2AA 128.33(14) . . ?
O1 C1 C22 115.55(13) . . ?
O2AA C1 C22 116.12(13) . . ?
N1 C2 C3 179.6(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4AA C4 O3AA 128.26(15) . . ?
O4AA C4 C5 117.58(14) . . ?
O3AA C4 C5 114.16(13) . . ?
C6 C5 C11 120.27(14) . . ?
C6 C5 C4 120.98(13) . . ?
C11 C5 C4 118.74(14) . . ?
C7 C6 C5 118.33(14) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C8 C7 C6 123.49(15) . . ?
C8 C7 N12 117.84(14) . . ?
C6 C7 N12 118.66(14) . . ?
C9 C8 C7 115.91(15) . . ?
C9 C8 H8 122.0 . . ?
C7 C8 H8 122.0 . . ?
C11 C9 C8 123.40(14) . . ?
C11 C9 N10 118.37(15) . . ?
C8 C9 N10 118.20(15) . . ?
O1AA N10 O2 124.36(15) . . ?
O1AA N10 C9 117.73(16) . . ?
O2 N10 C9 117.91(15) . . ?
C9 C11 C5 118.53(15) . . ?
C9 C11 H11 120.7 . . ?
C5 C11 H11 120.7 . . ?
O6AA N12 O3 124.43(16) . . ?
O6AA N12 C7 117.60(16) . . ?
O3 N12 C7 117.97(14) . . ?
O10 C13 O5AA 120.48(15) . . ?
O10 C13 C14 120.10(14) . . ?
O5AA C13 C14 119.29(14) . . ?
O10 C13 Co2 60.74(8) . . ?
O5AA C13 Co2 59.85(8) . . ?
C14 C13 Co2 173.13(11) . . ?
C15 C14 C20 120.78(15) . . ?
C15 C14 C13 119.97(14) . . ?
C20 C14 C13 119.18(14) . . ?
C16 C15 C14 118.14(16) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C18 C16 C15 123.06(15) . . ?
C18 C16 N17 118.34(15) . . ?
C15 C16 N17 118.60(16) . . ?
O8 N17 O4 124.35(17) . . ?
O8 N17 C16 117.76(16) . . ?
O4 N17 C16 117.89(17) . . ?
C16 C18 C19 116.84(15) . . ?
C16 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C18 C19 C20 122.92(16) . . ?
C18 C19 N21 118.24(15) . . ?
C20 C19 N21 118.84(15) . . ?
C19 C20 C14 118.26(15) . . ?
C19 C20 H20 120.9 . . ?
C14 C20 H20 120.9 . . ?
O5 N21 O9AA 124.06(16) . . ?
O5 N21 C19 117.94(14) . . ?
O9AA N21 C19 117.99(15) . . ?
C29 C22 C23 120.26(13) . . ?
C29 C22 C1 120.15(13) . . ?
C23 C22 C1 119.59(13) . . ?
C24 C23 C22 118.50(13) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C26 C24 C23 123.47(14) . . ?
C26 C24 N25 117.99(13) . . ?
C23 C24 N25 118.50(13) . . ?
O12 N25 O6 123.86(14) . . ?
O12 N25 C24 118.04(13) . . ?
O6 N25 C24 118.09(13) . . ?
C24 C26 C27 115.75(14) . . ?
C24 C26 H26 122.1 . . ?
C27 C26 H26 122.1 . . ?
C26 C27 C29 123.65(14) . . ?
C26 C27 N28 118.02(13) . . ?
C29 C27 N28 118.33(13) . . ?
O8AA N28 O7 124.68(14) . . ?
O8AA N28 C27 118.18(14) . . ?
O7 N28 C27 117.14(13) . . ?
C27 C29 C22 118.37(14) . . ?
C27 C29 H29 120.8 . . ?
C22 C29 H29 120.8 . . ?
O14 C30 O15 127.97(14) . . ?
O14 C30 C53 117.58(13) . . ?
O15 C30 C53 114.45(13) . . ?
N8 C31 C32 178.7(2) . . ?
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 . . ?
O20 C33 O16 120.57(14) . . ?
O20 C33 C34 120.99(14) . . ?
O16 C33 C34 118.34(13) . . ?
O20 C33 Co4 61.15(8) . . ?
O16 C33 Co4 59.65(7) . . ?
C34 C33 Co4 171.75(11) . . ?
C39 C34 C35 120.91(14) . . ?
C39 C34 C33 120.04(14) . . ?
C35 C34 C33 119.04(14) . . ?
C36 C35 C34 118.34(14) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C35 122.79(15) . . ?
C37 C36 N41 118.49(14) . . ?
C35 C36 N41 118.72(14) . . ?
C38 C37 C36 116.74(14) . . ?
C38 C37 H37 121.6 . . ?
C36 C37 H37 121.6 . . ?
C37 C38 C39 123.24(15) . . ?
C37 C38 N40 118.20(14) . . ?
C39 C38 N40 118.56(15) . . ?
C38 C39 C34 117.97(15) . . ?
C38 C39 H39 121.0 . . ?
C34 C39 H39 121.0 . . ?
O9 N40 O17 124.10(16) . . ?
O9 N40 C38 117.72(15) . . ?
O17 N40 C38 118.17(15) . . ?
O19 N41 O18 124.24(15) . . ?
O19 N41 C36 117.99(13) . . ?
O18 N41 C36 117.77(14) . . ?
O24 C42 O21 128.44(14) . . ?
O24 C42 C43 116.15(13) . . ?
O21 C42 C43 115.41(13) . . ?
C44 C43 C49 120.14(14) . . ?
C44 C43 C42 119.44(13) . . ?
C49 C43 C42 120.42(13) . . ?
C45 C44 C43 119.01(14) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 122.99(14) . . ?
C44 C45 N50 118.32(14) . . ?
C46 C45 N50 118.69(13) . . ?
C47 C46 C45 116.01(14) . . ?
C47 C46 H46 122.0 . . ?
C45 C46 H46 122.0 . . ?
C46 C47 C49 123.43(14) . . ?
C46 C47 N48 118.25(13) . . ?
C49 C47 N48 118.24(13) . . ?
O0AA N48 O22 124.19(14) . . ?
O0AA N48 C47 118.26(13) . . ?
O22 N48 C47 117.53(13) . . ?
C47 C49 C43 118.39(13) . . ?
C47 C49 H49 120.8 . . ?
C43 C49 H49 120.8 . . ?
O23 N50 O11 124.18(14) . . ?
O23 N50 C45 118.51(14) . . ?
O11 N50 C45 117.30(13) . . ?
N1AA C51 C52 179.0(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C60 120.15(14) . . ?
C54 C53 C30 120.96(13) . . ?
C60 C53 C30 118.83(13) . . ?
C53 C54 C55 118.41(14) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C57 C55 C54 123.46(14) . . ?
C57 C55 N56 118.08(13) . . ?
C54 C55 N56 118.44(13) . . ?
O25 N56 O26 123.96(14) . . ?
O25 N56 C55 117.97(13) . . ?
O26 N56 C55 118.06(13) . . ?
C58 C57 C55 115.96(14) . . ?
C58 C57 H57 122.0 . . ?
C55 C57 H57 122.0 . . ?
C60 C58 C57 123.22(14) . . ?
C60 C58 N59 118.29(14) . . ?
C57 C58 N59 118.44(14) . . ?
O27 N59 O13 124.08(14) . . ?
O27 N59 C58 117.90(15) . . ?
O13 N59 C58 117.99(14) . . ?
C58 C60 C53 118.72(14) . . ?
C58 C60 H60 120.6 . . ?
C53 C60 H60 120.6 . . ?
N14 C61 C62 178.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N15 C63 C64 178.6(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 C65 179.3(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 O1 2.0373(11) 2_565 ?
Co1 O1 2.0373(11) . ?
Co1 O4AA 2.0781(11) . ?
Co1 O4AA 2.0782(11) 2_565 ?
Co1 O5AA 2.1416(11) . ?
Co1 O5AA 2.1417(11) 2_565 ?
Co2 O3AA 2.0132(12) . ?
Co2 O7AA 2.0327(13) . ?
Co2 O2AA 2.0505(11) . ?
Co2 N1 2.1521(14) . ?
Co2 O5AA 2.1628(11) . ?
Co2 O10 2.1820(12) . ?
Co2 C13 2.5011(16) . ?
Co3 O24 2.0409(11) 2_676 ?
Co3 O24 2.0409(11) . ?
Co3 O14 2.0831(11) . ?
Co3 O14 2.0831(11) 2_676 ?
Co3 O16 2.1313(10) . ?
Co3 O16 2.1314(10) 2_676 ?
Co4 O15 2.0104(11) . ?
Co4 O21 2.0239(11) . ?
Co4 N1AA 2.1004(14) . ?
Co4 N8 2.1521(14) . ?
Co4 O16 2.1566(11) . ?
Co4 O20 2.1893(12) . ?
Co4 C33 2.4991(15) . ?
O1 C1 1.2523(18) . ?
O2AA C1 1.2587(18) . ?
O3AA C4 1.2615(19) . ?
O1AA N10 1.225(2) . ?
O6AA N12 1.221(2) . ?
O4AA C4 1.2501(18) . ?
O5AA C13 1.2787(19) . ?
O8 N17 1.215(2) . ?
O9AA N21 1.2220(19) . ?
O10 C13 1.2504(19) . ?
O7AA H7AA 0.92(4) . ?
O7AA H7AB 0.81(3) . ?
O12 N25 1.2234(18) . ?
O8AA N28 1.2227(18) . ?
O14 C30 1.2513(18) . ?
O15 C30 1.2614(18) . ?
O16 C33 1.2801(18) . ?
O17 N40 1.227(2) . ?
O18 N41 1.2247(18) . ?
O19 N41 1.2227(19) . ?
O20 C33 1.2495(18) . ?
O21 C42 1.2586(18) . ?
O22 N48 1.2285(18) . ?
O23 N50 1.2171(18) . ?
O24 C42 1.2539(18) . ?
O25 N56 1.2221(18) . ?
O26 N56 1.2254(18) . ?
O27 N59 1.227(2) . ?
N1 C2 1.139(2) . ?
O2 N10 1.230(2) . ?
O3 N12 1.223(2) . ?
O4 N17 1.226(2) . ?
O5 N21 1.218(2) . ?
O6 N25 1.2261(18) . ?
O7 N28 1.2297(19) . ?
N8 C31 1.141(2) . ?
O9 N40 1.218(2) . ?
O0AA N48 1.2229(18) . ?
O11 N50 1.2239(19) . ?
N1AA C51 1.143(2) . ?
O13 N59 1.230(2) . ?
N14 C61 1.144(3) . ?
N15 C63 1.150(3) . ?
N16 C66 1.134(3) . ?
C1 C22 1.511(2) . ?
C2 C3 1.457(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.507(2) . ?
C5 C6 1.390(2) . ?
C5 C11 1.399(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 N12 1.471(2) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C11 1.383(2) . ?
C9 N10 1.473(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.498(2) . ?
C14 C15 1.393(2) . ?
C14 C20 1.394(2) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.380(2) . ?
C16 N17 1.476(2) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 N21 1.473(2) . ?
C20 H20 0.9500 . ?
C22 C29 1.392(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C26 1.385(2) . ?
C24 N25 1.4695(19) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C29 1.388(2) . ?
C27 N28 1.4665(19) . ?
C29 H29 0.9500 . ?
C30 C53 1.508(2) . ?
C31 C32 1.452(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.499(2) . ?
C34 C39 1.392(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(2) . ?
C36 N41 1.472(2) . ?
C37 C38 1.383(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 N40 1.471(2) . ?
C39 H39 0.9500 . ?
C42 C43 1.510(2) . ?
C43 C44 1.390(2) . ?
C43 C49 1.391(2) . ?
C44 C45 1.384(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(2) . ?
C45 N50 1.4688(19) . ?
C46 C47 1.385(2) . ?
C46 H46 0.9500 . ?
C47 C49 1.389(2) . ?
C47 N48 1.4693(19) . ?
C49 H49 0.9500 . ?
C51 C52 1.459(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.387(2) . ?
C53 C60 1.400(2) . ?
C54 C55 1.390(2) . ?
C54 H54 0.9500 . ?
C55 C57 1.386(2) . ?
C55 N56 1.472(2) . ?
C57 C58 1.386(2) . ?
C57 H57 0.9500 . ?
C58 C60 1.383(2) . ?
C58 N59 1.4735(19) . ?
C60 H60 0.9500 . ?
C61 C62 1.458(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.463(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.450(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
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
_geom_hbond_publ_flag
C3 H3A O2 0.98 2.48 3.302(3) 141.8 2_675 yes
C3 H3C O12 0.98 2.57 3.369(3) 138.5 1_665 yes
C20 H20 O1 0.95 2.55 3.448(2) 158.7 2_565 yes
C32 H32B O22 0.98 2.40 3.261(3) 146.0 1_665 yes
C32 H32C O13 0.98 2.43 3.343(2) 153.9 2_786 yes
C35 H35 O24 0.95 2.53 3.4419(19) 161.0 2_676 yes
C64 H64B O20 0.98 2.39 3.369(2) 177.2 1_445 yes
C65 H65B O10 0.98 2.43 3.379(2) 163.5 2_665 yes
O7AA H7AA N15 0.92(4) 2.03(4) 2.946(2) 175(3) 2_565 yes
O7AA H7AB N14 0.81(3) 2.30(3) 3.070(3) 160(3) 2_565 yes
C3 H3A O2 0.98 2.48 3.302(3) 141.8 2_675 yes
C3 H3C O12 0.98 2.57 3.369(3) 138.5 1_665 yes
C20 H20 O1 0.95 2.55 3.448(2) 158.7 2_565 yes
C32 H32B O22 0.98 2.40 3.261(3) 146.0 1_665 yes
C32 H32C O13 0.98 2.43 3.343(2) 153.9 2_786 yes
C35 H35 O24 0.95 2.53 3.4419(19) 161.0 2_676 yes
C64 H64B O20 0.98 2.39 3.369(2) 177.2 1_445 yes
C65 H65B O10 0.98 2.43 3.379(2) 163.5 2_665 yes
O7AA H7AA N15 0.92(4) 2.03(4) 2.946(2) 175(3) 2_565 yes
O7AA H7AB N14 0.81(3) 2.30(3) 3.070(3) 160(3) 2_565 yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2AA -3.6(3) . . . . ?
Co1 O1 C1 C22 175.89(10) . . . . ?
Co2 O2AA C1 O1 15.7(3) . . . . ?
Co2 O2AA C1 C22 -163.80(10) . . . . ?
Co1 O4AA C4 O3AA 49.4(2) . . . . ?
Co1 O4AA C4 C5 -130.64(12) . . . . ?
Co2 O3AA C4 O4AA -22.1(2) . . . . ?
Co2 O3AA C4 C5 157.94(10) . . . . ?
O4AA C4 C5 C6 -29.6(2) . . . . ?
O3AA C4 C5 C6 150.42(14) . . . . ?
O4AA C4 C5 C11 151.52(14) . . . . ?
O3AA C4 C5 C11 -28.51(19) . . . . ?
C11 C5 C6 C7 2.1(2) . . . . ?
C4 C5 C6 C7 -176.78(13) . . . . ?
C5 C6 C7 C8 -3.1(2) . . . . ?
C5 C6 C7 N12 175.82(13) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
N12 C7 C8 C9 -177.41(13) . . . . ?
C7 C8 C9 C11 1.1(2) . . . . ?
C7 C8 C9 N10 179.08(13) . . . . ?
C11 C9 N10 O1AA -176.41(15) . . . . ?
C8 C9 N10 O1AA 5.5(2) . . . . ?
C11 C9 N10 O2 4.0(2) . . . . ?
C8 C9 N10 O2 -174.17(15) . . . . ?
C8 C9 C11 C5 -1.9(2) . . . . ?
N10 C9 C11 C5 -179.90(13) . . . . ?
C6 C5 C11 C9 0.2(2) . . . . ?
C4 C5 C11 C9 179.14(13) . . . . ?
C8 C7 N12 O6AA -10.5(2) . . . . ?
C6 C7 N12 O6AA 170.52(15) . . . . ?
C8 C7 N12 O3 168.63(15) . . . . ?
C6 C7 N12 O3 -10.3(2) . . . . ?
Co2 O10 C13 O5AA 3.65(14) . . . . ?
Co2 O10 C13 C14 -172.15(12) . . . . ?
Co1 O5AA C13 O10 119.58(14) . . . . ?
Co2 O5AA C13 O10 -3.68(14) . . . . ?
Co1 O5AA C13 C14 -64.58(19) . . . . ?
Co2 O5AA C13 C14 172.15(12) . . . . ?
Co1 O5AA C13 Co2 123.26(13) . . . . ?
O10 C13 C14 C15 -15.8(2) . . . . ?
O5AA C13 C14 C15 168.31(14) . . . . ?
O10 C13 C14 C20 161.27(14) . . . . ?
O5AA C13 C14 C20 -14.6(2) . . . . ?
C20 C14 C15 C16 0.5(2) . . . . ?
C13 C14 C15 C16 177.52(14) . . . . ?
C14 C15 C16 C18 -0.9(2) . . . . ?
C14 C15 C16 N17 179.43(14) . . . . ?
C18 C16 N17 O8 -175.39(16) . . . . ?
C15 C16 N17 O8 4.3(2) . . . . ?
C18 C16 N17 O4 5.3(2) . . . . ?
C15 C16 N17 O4 -175.11(15) . . . . ?
C15 C16 C18 C19 0.5(2) . . . . ?
N17 C16 C18 C19 -179.85(14) . . . . ?
C16 C18 C19 C20 0.4(2) . . . . ?
C16 C18 C19 N21 -179.20(14) . . . . ?
C18 C19 C20 C14 -0.8(2) . . . . ?
N21 C19 C20 C14 178.75(13) . . . . ?
C15 C14 C20 C19 0.4(2) . . . . ?
C13 C14 C20 C19 -176.69(13) . . . . ?
C18 C19 N21 O5 174.73(17) . . . . ?
C20 C19 N21 O5 -4.9(2) . . . . ?
C18 C19 N21 O9AA -4.4(2) . . . . ?
C20 C19 N21 O9AA 175.94(15) . . . . ?
O1 C1 C22 C29 152.34(14) . . . . ?
O2AA C1 C22 C29 -28.1(2) . . . . ?
O1 C1 C22 C23 -27.5(2) . . . . ?
O2AA C1 C22 C23 152.01(14) . . . . ?
C29 C22 C23 C24 1.2(2) . . . . ?
C1 C22 C23 C24 -178.87(14) . . . . ?
C22 C23 C24 C26 -1.0(2) . . . . ?
C22 C23 C24 N25 -178.55(13) . . . . ?
C26 C24 N25 O12 -17.1(2) . . . . ?
C23 C24 N25 O12 160.54(15) . . . . ?
C26 C24 N25 O6 163.26(16) . . . . ?
C23 C24 N25 O6 -19.1(2) . . . . ?
C23 C24 C26 C27 0.1(2) . . . . ?
N25 C24 C26 C27 177.63(14) . . . . ?
C24 C26 C27 C29 0.7(2) . . . . ?
C24 C26 C27 N28 -178.70(14) . . . . ?
C26 C27 N28 O8AA -23.3(2) . . . . ?
C29 C27 N28 O8AA 157.32(15) . . . . ?
C26 C27 N28 O7 156.63(15) . . . . ?
C29 C27 N28 O7 -22.8(2) . . . . ?
C26 C27 C29 C22 -0.4(2) . . . . ?
N28 C27 C29 C22 178.92(13) . . . . ?
C23 C22 C29 C27 -0.5(2) . . . . ?
C1 C22 C29 C27 179.57(14) . . . . ?
Co3 O14 C30 O15 53.6(2) . . . . ?
Co3 O14 C30 C53 -127.12(12) . . . . ?
Co4 O15 C30 O14 -20.5(2) . . . . ?
Co4 O15 C30 C53 160.24(10) . . . . ?
Co4 O20 C33 O16 5.46(14) . . . . ?
Co4 O20 C33 C34 -170.80(12) . . . . ?
Co3 O16 C33 O20 117.48(14) . . . . ?
Co4 O16 C33 O20 -5.54(14) . . . . ?
Co3 O16 C33 C34 -66.17(18) . . . . ?
Co4 O16 C33 C34 170.82(11) . . . . ?
Co3 O16 C33 Co4 123.02(13) . . . . ?
O20 C33 C34 C39 -13.1(2) . . . . ?
O16 C33 C34 C39 170.58(13) . . . . ?
O20 C33 C34 C35 165.87(14) . . . . ?
O16 C33 C34 C35 -10.5(2) . . . . ?
C39 C34 C35 C36 -0.5(2) . . . . ?
C33 C34 C35 C36 -179.45(13) . . . . ?
C34 C35 C36 C37 -0.6(2) . . . . ?
C34 C35 C36 N41 179.69(13) . . . . ?
C35 C36 C37 C38 1.2(2) . . . . ?
N41 C36 C37 C38 -179.13(14) . . . . ?
C36 C37 C38 C39 -0.6(2) . . . . ?
C36 C37 C38 N40 -179.64(14) . . . . ?
C37 C38 C39 C34 -0.4(2) . . . . ?
N40 C38 C39 C34 178.59(13) . . . . ?
C35 C34 C39 C38 1.0(2) . . . . ?
C33 C34 C39 C38 179.92(13) . . . . ?
C37 C38 N40 O9 -174.09(15) . . . . ?
C39 C38 N40 O9 6.9(2) . . . . ?
C37 C38 N40 O17 6.6(2) . . . . ?
C39 C38 N40 O17 -172.41(15) . . . . ?
C37 C36 N41 O19 177.17(15) . . . . ?
C35 C36 N41 O19 -3.1(2) . . . . ?
C37 C36 N41 O18 -2.5(2) . . . . ?
C35 C36 N41 O18 177.24(14) . . . . ?
Co3 O24 C42 O21 -5.4(3) . . . . ?
Co3 O24 C42 C43 175.01(10) . . . . ?
Co4 O21 C42 O24 22.9(3) . . . . ?
Co4 O21 C42 C43 -157.55(11) . . . . ?
O24 C42 C43 C44 156.84(14) . . . . ?
O21 C42 C43 C44 -22.8(2) . . . . ?
O24 C42 C43 C49 -23.2(2) . . . . ?
O21 C42 C43 C49 157.14(14) . . . . ?
C49 C43 C44 C45 -0.5(2) . . . . ?
C42 C43 C44 C45 179.39(14) . . . . ?
C43 C44 C45 C46 -1.1(2) . . . . ?
C43 C44 C45 N50 178.79(14) . . . . ?
C44 C45 C46 C47 1.7(2) . . . . ?
N50 C45 C46 C47 -178.20(14) . . . . ?
C45 C46 C47 C49 -0.7(2) . . . . ?
C45 C46 C47 N48 175.94(13) . . . . ?
C46 C47 N48 O0AA 172.38(15) . . . . ?
C49 C47 N48 O0AA -10.8(2) . . . . ?
C46 C47 N48 O22 -8.7(2) . . . . ?
C49 C47 N48 O22 168.17(15) . . . . ?
C46 C47 C49 C43 -0.9(2) . . . . ?
N48 C47 C49 C43 -177.50(13) . . . . ?
C44 C43 C49 C47 1.5(2) . . . . ?
C42 C43 C49 C47 -178.45(13) . . . . ?
C44 C45 N50 O23 169.15(16) . . . . ?
C46 C45 N50 O23 -10.9(2) . . . . ?
C44 C45 N50 O11 -10.9(2) . . . . ?
C46 C45 N50 O11 169.06(16) . . . . ?
O14 C30 C53 C54 -32.8(2) . . . . ?
O15 C30 C53 C54 146.58(14) . . . . ?
O14 C30 C53 C60 149.81(14) . . . . ?
O15 C30 C53 C60 -30.82(19) . . . . ?
C60 C53 C54 C55 2.0(2) . . . . ?
C30 C53 C54 C55 -175.33(13) . . . . ?
C53 C54 C55 C57 -3.2(2) . . . . ?
C53 C54 C55 N56 174.77(13) . . . . ?
C57 C55 N56 O25 172.04(14) . . . . ?
C54 C55 N56 O25 -6.1(2) . . . . ?
C57 C55 N56 O26 -6.9(2) . . . . ?
C54 C55 N56 O26 175.02(14) . . . . ?
C54 C55 C57 C58 1.8(2) . . . . ?
N56 C55 C57 C58 -176.17(13) . . . . ?
C55 C57 C58 C60 0.7(2) . . . . ?
C55 C57 C58 N59 178.03(13) . . . . ?
C60 C58 N59 O27 -179.56(14) . . . . ?
C57 C58 N59 O27 3.0(2) . . . . ?
C60 C58 N59 O13 1.9(2) . . . . ?
C57 C58 N59 O13 -175.54(14) . . . . ?
C57 C58 C60 C53 -1.8(2) . . . . ?
N59 C58 C60 C53 -179.10(13) . . . . ?
C54 C53 C60 C58 0.4(2) . . . . ?
C30 C53 C60 C58 177.77(13) . . . . ?
