#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:59:23 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704678.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_7704678
loop_
_publ_author_name
'Paul, Aparup'
'Viciano-Chumillas, Marta'
'Puschmann, Horst'
'Cano, Joan'
'Manna, Subal Chandra'
_publ_section_title
;
 Field-induced slow magnetic relaxation in mixed valence di- and
 tri-nuclear CoII-CoIII complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9516
_journal_page_last               9528
_journal_paper_doi               10.1039/d0dt00588f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H41 Co2 N2 O9, C3 H7 N O'
_chemical_formula_sum            'C35 H48 Co2 N3 O10'
_chemical_formula_weight         788.62
_chemical_name_common            ICVU-218
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-01-14 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9666(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5739(7)
_cell_length_b                   19.9284(9)
_cell_length_c                   12.7149(6)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.8340
_cell_measurement_theta_min      2.4891
_cell_volume                     3633.4(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20763
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.016
_diffrn_reflns_theta_min         2.018
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+0.9867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                6339
_reflns_number_total             8413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00588f2.cif
_cod_data_source_block           a140628mas3
_cod_depositor_comments
'Adding full bibliography for 7704677--7704678.cif.'
_cod_database_code               7704678
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C9A 0.5401(3) 0.79488(16) 0.1133(3) 0.0269(8) Uani d . P D 0.756(6) A 1
H H9A 0.4818 0.8053 0.1254 0.032 Uiso calc U P R 0.756(6) A 1
C C10A 0.5127(3) 0.7629(3) -0.0043(4) 0.0291(12) Uani d . P D 0.756(6) A 1
H H10A 0.4696 0.7929 -0.0634 0.035 Uiso calc U P R 0.756(6) A 1
H H10B 0.569 0.756 -0.0213 0.035 Uiso calc U P R 0.756(6) A 1
C C11A 0.5973(3) 0.85847(15) 0.1323(3) 0.0346(10) Uani d . P D 0.756(6) A 1
H H11A 0.6186 0.8715 0.2137 0.042 Uiso calc U P R 0.756(6) A 1
H H11B 0.6534 0.8492 0.1162 0.042 Uiso calc U P R 0.756(6) A 1
C C12A 0.5453(8) 0.9167(4) 0.0594(10) 0.052(3) Uani d . P D 0.756(6) A 1
H H12A 0.5288 0.9059 -0.0213 0.078 Uiso calc U P R 0.756(6) A 1
H H12B 0.585 0.9567 0.0795 0.078 Uiso calc U P R 0.756(6) A 1
H H12C 0.4884 0.9253 0.0727 0.078 Uiso calc U P R 0.756(6) A 1
C C9B 0.5883(8) 0.7937(4) 0.1025(8) 0.025(2) Uani d U P D 0.244(6) A 2
H H9B 0.6523 0.8107 0.1172 0.03 Uiso calc U P R 0.244(6) A 2
C C10B 0.5441(9) 0.7599(8) -0.0149(11) 0.019(3) Uani d . P D 0.244(6) A 2
H H10C 0.5928 0.7385 -0.0354 0.023 Uiso calc U P R 0.244(6) A 2
H H10D 0.5109 0.7935 -0.0742 0.023 Uiso calc U P R 0.244(6) A 2
C C11B 0.5283(8) 0.8472(4) 0.1224(8) 0.031(3) Uani d U P D 0.244(6) A 2
H H11C 0.5525 0.8583 0.2048 0.037 Uiso calc U P R 0.244(6) A 2
H H11D 0.4639 0.8302 0.0996 0.037 Uiso calc U P R 0.244(6) A 2
C C12B 0.527(3) 0.9097(9) 0.055(2) 0.038(5) Uani d U P D 0.244(6) A 2
H H12D 0.488 0.9438 0.0691 0.056 Uiso calc U P R 0.244(6) A 2
H H12E 0.5912 0.927 0.0782 0.056 Uiso calc U P R 0.244(6) A 2
H H12F 0.5027 0.8989 -0.0269 0.056 Uiso calc U P R 0.244(6) A 2
C C33A 0.3483(3) 0.6295(3) 0.0917(4) 0.0265(12) Uani d . P . 0.572(8) B 3
H H33A 0.3244 0.6532 0.0164 0.032 Uiso calc U P R 0.572(8) B 3
C C34A 0.3940(8) 0.5631(6) 0.0760(8) 0.026(2) Uani d . P . 0.572(8) B 3
H H34A 0.4127 0.5357 0.1464 0.031 Uiso calc U P R 0.572(8) B 3
H H34B 0.3489 0.5368 0.0122 0.031 Uiso calc U P R 0.572(8) B 3
C C35A 0.2679(4) 0.6233(3) 0.1293(5) 0.0360(13) Uani d . P . 0.572(8) B 3
H H35A 0.2387 0.668 0.1232 0.043 Uiso calc U P R 0.572(8) B 3
H H35B 0.2207 0.5931 0.0753 0.043 Uiso calc U P R 0.572(8) B 3
C C36A 0.2914(4) 0.5975(4) 0.2472(6) 0.060(2) Uani d . P . 0.572(8) B 3
H H36A 0.3346 0.5597 0.2616 0.09 Uiso calc U P R 0.572(8) B 3
H H36B 0.2343 0.5826 0.2553 0.09 Uiso calc U P R 0.572(8) B 3
H H36C 0.3206 0.6333 0.3024 0.09 Uiso calc U P R 0.572(8) B 3
C C33B 0.3647(8) 0.6123(5) 0.1440(11) 0.066(2) Uani d U P . 0.428(8) B 4
H H33B 0.3205 0.6338 0.0722 0.079 Uiso calc U P R 0.428(8) B 4
C C34B 0.3906(14) 0.5649(10) 0.0852(16) 0.051(4) Uani d U P . 0.428(8) B 4
H H34C 0.3358 0.5555 0.014 0.061 Uiso calc U P R 0.428(8) B 4
H H34D 0.4045 0.5233 0.1313 0.061 Uiso calc U P R 0.428(8) B 4
C C35B 0.2916(7) 0.5996(5) 0.1842(10) 0.055(2) Uani d U P . 0.428(8) B 4
H H35C 0.31 0.5588 0.2322 0.066 Uiso calc U P R 0.428(8) B 4
H H35D 0.2354 0.5876 0.1162 0.066 Uiso calc U P R 0.428(8) B 4
C C36B 0.2616(7) 0.6489(4) 0.2486(9) 0.075(3) Uani d U P . 0.428(8) B 4
H H36D 0.3164 0.6714 0.3042 0.113 Uiso calc U P R 0.428(8) B 4
H H36E 0.2277 0.6259 0.2888 0.113 Uiso calc U P R 0.428(8) B 4
H H36F 0.2208 0.6821 0.1958 0.113 Uiso calc U P R 0.428(8) B 4
C C1 0.71263(16) 0.57869(11) 0.43891(18) 0.0278(5) Uani d . . . 1.0 . .
C C2 0.66517(15) 0.62717(11) 0.35365(17) 0.0241(5) Uani d . . . 1.0 . .
C C3 0.70277(16) 0.69254(11) 0.36831(18) 0.0281(5) Uani d . . . 1.0 . .
C C4 0.78320(17) 0.70777(13) 0.4668(2) 0.0381(6) Uani d . . . 1.0 . .
H H4 0.8086 0.7518 0.4764 0.046 Uiso calc U . R 1.0 . .
C C5 0.82471(18) 0.66039(13) 0.5478(2) 0.0412(6) Uani d . . . 1.0 . .
H H5 0.8778 0.6719 0.6141 0.049 Uiso calc U . R 1.0 . .
C C6 0.79002(17) 0.59504(13) 0.5343(2) 0.0370(6) Uani d . . . 1.0 . .
H H6 0.8197 0.562 0.5908 0.044 Uiso calc U . R 1.0 . .
C C7 0.7155(2) 0.46433(13) 0.4984(2) 0.0426(6) Uani d . . . 1.0 . .
H H7A 0.7814 0.4596 0.5108 0.064 Uiso calc U . R 1.0 . .
H H7B 0.6833 0.4216 0.4711 0.064 Uiso calc U . R 1.0 . .
H H7C 0.7106 0.4768 0.5703 0.064 Uiso calc U . R 1.0 . .
C C8 0.66106(18) 0.74532(12) 0.2871(2) 0.0363(6) Uani d . . . 1.0 . .
H H8 0.6883 0.7887 0.305 0.044 Uiso calc U . R 1.0 . .
C C14 0.64788(15) 0.62046(11) 0.00774(18) 0.0254(5) Uani d . . . 1.0 . .
C C15 0.74479(16) 0.61202(11) 0.01212(19) 0.0278(5) Uani d . . . 1.0 . .
C C16 0.82162(16) 0.63373(12) 0.1065(2) 0.0333(5) Uani d . . . 1.0 . .
H H16 0.8126 0.6533 0.1696 0.04 Uiso calc U . R 1.0 . .
C C17 0.91055(17) 0.62721(12) 0.1094(2) 0.0387(6) Uani d . . . 1.0 . .
H H17 0.9621 0.6427 0.1743 0.046 Uiso calc U . R 1.0 . .
C C18 0.92608(18) 0.59832(12) 0.0189(2) 0.0379(6) Uani d . . . 1.0 . .
C C19 0.84976(18) 0.57719(13) -0.0750(2) 0.0395(6) Uani d . . . 1.0 . .
H H19 0.8589 0.5581 -0.1383 0.047 Uiso calc U . R 1.0 . .
C C20 0.76040(17) 0.58328(12) -0.0785(2) 0.0337(5) Uani d . . . 1.0 . .
H H20 0.7091 0.5677 -0.1434 0.04 Uiso calc U . R 1.0 . .
C C21 1.02456(19) 0.58976(15) 0.0268(3) 0.0535(8) Uani d . . . 1.0 . .
H H21A 1.0239 0.5651 -0.0402 0.08 Uiso calc U . R 1.0 . .
H H21B 1.0609 0.5646 0.0962 0.08 Uiso calc U . R 1.0 . .
H H21C 1.0529 0.634 0.0295 0.08 Uiso calc U . R 1.0 . .
C C22 0.30538(16) 0.66640(11) -0.27285(18) 0.0270(5) Uani d . . . 1.0 . .
C C23 0.22379(16) 0.69028(11) -0.37543(18) 0.0291(5) Uani d . . . 1.0 . .
C C24 0.13532(17) 0.69159(13) -0.3740(2) 0.0379(6) Uani d . . . 1.0 . .
H H24 0.1258 0.6757 -0.3089 0.046 Uiso calc U . R 1.0 . .
C C25 0.06050(19) 0.71603(14) -0.4675(2) 0.0460(7) Uani d . . . 1.0 . .
H H25 0.0003 0.7173 -0.4652 0.055 Uiso calc U . R 1.0 . .
C C26 0.07222(19) 0.73864(13) -0.5640(2) 0.0424(7) Uani d . . . 1.0 . .
C C27 0.1599(2) 0.73578(13) -0.5657(2) 0.0438(7) Uani d . . . 1.0 . .
H H27 0.1688 0.7503 -0.6319 0.053 Uiso calc U . R 1.0 . .
C C28 0.23566(18) 0.71208(12) -0.47256(19) 0.0343(6) Uani d . . . 1.0 . .
H H28 0.2957 0.7108 -0.4753 0.041 Uiso calc U . R 1.0 . .
C C29 -0.0100(2) 0.76622(16) -0.6654(2) 0.0621(9) Uani d . . . 1.0 . .
H H29A -0.0115 0.8152 -0.6596 0.093 Uiso calc U . R 1.0 . .
H H29B -0.0681 0.7474 -0.6654 0.093 Uiso calc U . R 1.0 . .
H H29C -0.0034 0.7539 -0.7364 0.093 Uiso calc U . R 1.0 . .
C C30 0.9711(3) 0.4850(2) 0.2586(3) 0.0773(12) Uani d . . . 1.0 . .
H H30 0.9405 0.4507 0.2053 0.093 Uiso calc U . R 1.0 . .
C C31 0.8277(3) 0.49810(19) 0.2858(3) 0.0726(10) Uani d . . . 1.0 . .
H H31A 0.8039 0.4655 0.2234 0.109 Uiso calc U . R 1.0 . .
H H31B 0.7908 0.5394 0.2639 0.109 Uiso calc U . R 1.0 . .
H H31C 0.8228 0.4794 0.3545 0.109 Uiso calc U . R 1.0 . .
C C32 0.9641(3) 0.5674(2) 0.3930(3) 0.0847(12) Uani d . . . 1.0 . .
H H32A 1.0278 0.5767 0.3999 0.127 Uiso calc U . R 1.0 . .
H H32B 0.9651 0.5535 0.4674 0.127 Uiso calc U . R 1.0 . .
H H32C 0.926 0.6079 0.3673 0.127 Uiso calc U . R 1.0 . .
Co Co1 0.44263(2) 0.61926(2) -0.11054(2) 0.02465(9) Uani d . . . 1.0 . .
Co Co2 0.53368(2) 0.65677(2) 0.13205(2) 0.02337(9) Uani d . . . 1.0 . .
N N1 0.59010(15) 0.73869(9) 0.19265(16) 0.0346(5) Uani d . . . 1.0 . .
N N2 0.92365(19) 0.51283(13) 0.3087(2) 0.0530(6) Uani d . . . 1.0 . .
N N3 0.42776(15) 0.67037(13) 0.1724(2) 0.0363(5) Uani d . . . 1.0 . .
O O1 0.67371(11) 0.51550(8) 0.41481(13) 0.0323(4) Uani d . . . 1.0 . .
O O2 0.58928(10) 0.60758(7) 0.26868(12) 0.0255(3) Uani d . . . 1.0 . .
O O3 0.47091(11) 0.70332(7) -0.00584(12) 0.0308(4) Uani d . . . 1.0 . .
O O4 0.64250(10) 0.63738(7) 0.10145(12) 0.0264(3) Uani d . . . 1.0 . .
O O5 0.58062(11) 0.61092(8) -0.08584(13) 0.0295(4) Uani d . . . 1.0 . .
O O6 0.38656(11) 0.67014(9) -0.27306(13) 0.0362(4) Uani d . . . 1.0 . .
O O7 0.29275(11) 0.64293(8) -0.18805(13) 0.0330(4) Uani d . . . 1.0 . .
O O8 1.05378(19) 0.49774(16) 0.2715(2) 0.0915(9) Uani d . . . 1.0 . .
O O9 0.47112(10) 0.57833(7) 0.05298(12) 0.0236(3) Uani d . . . 1.0 . .
O O10 0.41215(13) 0.52327(9) -0.17172(17) 0.0351(4) Uani d . . . 1.0 . .
H H10E 0.394(2) 0.5093(14) -0.235(3) 0.044(9) Uiso d . . . 1.0 . .
H H10F 0.439(2) 0.4945(17) -0.133(3) 0.066(12) Uiso d . . . 1.0 . .
H H3A 0.447(2) 0.6586(14) 0.245(3) 0.048(9) Uiso d . . . 1.0 . .
H H3B 0.411(2) 0.7083(16) 0.174(3) 0.055(10) Uiso d . . . 1.0 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C9A C11A . . 113.4(3) ?
N1 C9A C10A . . 102.7(3) ?
C11A C9A C10A . . 115.4(3) ?
N1 C9A H9A . . 108.3 ?
C11A C9A H9A . . 108.3 ?
C10A C9A H9A . . 108.3 ?
O3 C10A C9A . . 109.3(4) ?
O3 C10A H10A . . 109.8 ?
C9A C10A H10A . . 109.8 ?
O3 C10A H10B . . 109.8 ?
C9A C10A H10B . . 109.8 ?
H10A C10A H10B . . 108.3 ?
C12A C11A C9A . . 113.9(5) ?
C12A C11A H11A . . 108.8 ?
C9A C11A H11A . . 108.8 ?
C12A C11A H11B . . 108.8 ?
C9A C11A H11B . . 108.8 ?
H11A C11A H11B . . 107.7 ?
C11A C12A H12A . . 109.5 ?
C11A C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
C11A C12A H12C . . 109.5 ?
H12A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C11B C9B C10B . . 113.8(9) ?
C11B C9B N1 . . 102.0(8) ?
C10B C9B N1 . . 106.1(8) ?
C11B C9B H9B . . 111.5 ?
C10B C9B H9B . . 111.5 ?
N1 C9B H9B . . 111.5 ?
C9B C10B O3 . . 107.0(9) ?
C9B C10B H10C . . 110.3 ?
O3 C10B H10C . . 110.3 ?
C9B C10B H10D . . 110.3 ?
O3 C10B H10D . . 110.3 ?
H10C C10B H10D . . 108.6 ?
C9B C11B C12B . . 111.0(15) ?
C9B C11B H11C . . 109.4 ?
C12B C11B H11C . . 109.4 ?
C9B C11B H11D . . 109.4 ?
C12B C11B H11D . . 109.4 ?
H11C C11B H11D . . 108.0 ?
C11B C12B H12D . . 109.5 ?
C11B C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
C11B C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
N3 C33A C35A . . 113.1(4) ?
N3 C33A C34A . . 104.6(5) ?
C35A C33A C34A . . 116.7(6) ?
N3 C33A H33A . . 107.3 ?
C35A C33A H33A . . 107.3 ?
C34A C33A H33A . . 107.3 ?
O9 C34A C33A . . 108.7(8) ?
O9 C34A H34A . . 109.9 ?
C33A C34A H34A . . 109.9 ?
O9 C34A H34B . . 109.9 ?
C33A C34A H34B . . 109.9 ?
H34A C34A H34B . . 108.3 ?
C36A C35A C33A . . 116.1(5) ?
C36A C35A H35A . . 108.3 ?
C33A C35A H35A . . 108.3 ?
C36A C35A H35B . . 108.3 ?
C33A C35A H35B . . 108.3 ?
H35A C35A H35B . . 107.4 ?
C35A C36A H36A . . 109.5 ?
C35A C36A H36B . . 109.5 ?
H36A C36A H36B . . 109.5 ?
C35A C36A H36C . . 109.5 ?
H36A C36A H36C . . 109.5 ?
H36B C36A H36C . . 109.5 ?
C34B C33B C35B . . 121.3(12) ?
C34B C33B N3 . . 111.6(11) ?
C35B C33B N3 . . 126.6(8) ?
C34B C33B H33B . . 92.4 ?
C35B C33B H33B . . 92.4 ?
N3 C33B H33B . . 92.4 ?
C33B C34B O9 . . 119.4(14) ?
C33B C34B H34C . . 107.5 ?
O9 C34B H34C . . 107.5 ?
C33B C34B H34D . . 107.5 ?
O9 C34B H34D . . 107.5 ?
H34C C34B H34D . . 107.0 ?
C33B C35B C36B . . 123.3(8) ?
C33B C35B H35C . . 106.5 ?
C36B C35B H35C . . 106.5 ?
C33B C35B H35D . . 106.5 ?
C36B C35B H35D . . 106.5 ?
H35C C35B H35D . . 106.5 ?
C35B C36B H36D . . 109.5 ?
C35B C36B H36E . . 109.5 ?
H36D C36B H36E . . 109.5 ?
C35B C36B H36F . . 109.5 ?
H36D C36B H36F . . 109.5 ?
H36E C36B H36F . . 109.5 ?
C6 C1 O1 . . 124.8(2) ?
C6 C1 C2 . . 121.8(2) ?
O1 C1 C2 . . 113.42(18) ?
O2 C2 C3 . . 125.31(19) ?
O2 C2 C1 . . 117.27(19) ?
C3 C2 C1 . . 117.41(19) ?
C2 C3 C4 . . 119.6(2) ?
C2 C3 C8 . . 122.17(19) ?
C4 C3 C8 . . 118.3(2) ?
C5 C4 C3 . . 121.0(2) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C4 C5 C6 . . 120.6(2) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C1 C6 C5 . . 119.6(2) ?
C1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
O1 C7 H7A . . 109.5 ?
O1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 C3 . . 125.4(2) ?
N1 C8 H8 . . 117.3 ?
C3 C8 H8 . . 117.3 ?
O5 C14 O4 . . 126.3(2) ?
O5 C14 C15 . . 118.3(2) ?
O4 C14 C15 . . 115.37(19) ?
C20 C15 C16 . . 118.2(2) ?
C20 C15 C14 . . 121.0(2) ?
C16 C15 C14 . . 120.8(2) ?
C17 C16 C15 . . 120.7(2) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 121.0(2) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C19 C18 C17 . . 118.2(2) ?
C19 C18 C21 . . 122.2(3) ?
C17 C18 C21 . . 119.6(3) ?
C20 C19 C18 . . 121.1(2) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C15 . . 120.7(2) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O7 C22 O6 . . 120.9(2) ?
O7 C22 C23 . . 120.0(2) ?
O6 C22 C23 . . 119.1(2) ?
C24 C23 C28 . . 119.0(2) ?
C24 C23 C22 . . 120.3(2) ?
C28 C23 C22 . . 120.8(2) ?
C23 C24 C25 . . 120.1(3) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C26 C25 C24 . . 121.1(3) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C27 C26 C25 . . 118.4(2) ?
C27 C26 C29 . . 121.0(3) ?
C25 C26 C29 . . 120.7(3) ?
C26 C27 C28 . . 121.3(3) ?
C26 C27 H27 . . 119.3 ?
C28 C27 H27 . . 119.3 ?
C27 C28 C23 . . 120.1(3) ?
C27 C28 H28 . . 120.0 ?
C23 C28 H28 . . 120.0 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O8 C30 N2 . . 127.6(4) ?
O8 C30 H30 . . 116.2 ?
N2 C30 H30 . . 116.2 ?
N2 C31 H31A . . 109.5 ?
N2 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
N2 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N2 C32 H32A . . 109.5 ?
N2 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N2 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O10 Co1 O5 . . 93.22(7) ?
O10 Co1 O3 . . 162.87(8) ?
O5 Co1 O3 . . 91.13(6) ?
O10 Co1 O9 . . 86.67(7) ?
O5 Co1 O9 . . 90.74(6) ?
O3 Co1 O9 . . 76.71(6) ?
O10 Co1 O6 . . 97.35(7) ?
O5 Co1 O6 . . 101.12(6) ?
O3 Co1 O6 . . 98.06(6) ?
O9 Co1 O6 . . 167.20(6) ?
O10 Co1 O7 . . 88.97(7) ?
O5 Co1 O7 . . 161.66(6) ?
O3 Co1 O7 . . 92.10(6) ?
O9 Co1 O7 . . 107.58(6) ?
O6 Co1 O7 . . 60.54(6) ?
O10 Co1 Co2 . . 125.45(6) ?
O5 Co1 Co2 . . 79.22(4) ?
O3 Co1 Co2 . . 39.55(4) ?
O9 Co1 Co2 . . 40.26(4) ?
O6 Co1 Co2 . . 137.19(5) ?
O7 Co1 Co2 . . 114.05(4) ?
N1 Co2 O3 . . 86.76(7) ?
N1 Co2 O2 . . 95.80(7) ?
O3 Co2 O2 . . 176.39(7) ?
N1 Co2 O9 . . 173.20(7) ?
O3 Co2 O9 . . 86.57(6) ?
O2 Co2 O9 . . 90.92(6) ?
N1 Co2 O4 . . 87.09(8) ?
O3 Co2 O4 . . 95.10(7) ?
O2 Co2 O4 . . 87.58(7) ?
O9 Co2 O4 . . 92.17(6) ?
N1 Co2 N3 . . 94.64(10) ?
O3 Co2 N3 . . 89.50(9) ?
O2 Co2 N3 . . 87.76(9) ?
O9 Co2 N3 . . 86.64(8) ?
O4 Co2 N3 . . 175.17(9) ?
N1 Co2 Co1 . . 127.56(6) ?
O3 Co2 Co1 . . 44.56(4) ?
O2 Co2 Co1 . . 133.91(5) ?
O9 Co2 Co1 . . 45.71(4) ?
O4 Co2 Co1 . . 80.73(4) ?
N3 Co2 Co1 . . 101.66(7) ?
C8 N1 C9A . . 125.6(2) ?
C8 N1 C9B . . 111.9(4) ?
C8 N1 Co2 . . 124.74(17) ?
C9A N1 Co2 . . 109.62(16) ?
C9B N1 Co2 . . 115.7(3) ?
C30 N2 C31 . . 124.8(4) ?
C30 N2 C32 . . 120.9(4) ?
C31 N2 C32 . . 114.2(3) ?
C33B N3 Co2 . . 112.6(4) ?
C33A N3 Co2 . . 107.7(2) ?
C33B N3 H3A . . 88.3(19) ?
C33A N3 H3A . . 115.0(19) ?
Co2 N3 H3A . . 105.3(19) ?
C33B N3 H3B . . 124.(2) ?
C33A N3 H3B . . 110.(2) ?
Co2 N3 H3B . . 117.(2) ?
H3A N3 H3B . . 102.(3) ?
C1 O1 C7 . . 116.86(18) ?
C2 O2 Co2 . . 123.13(14) ?
C10A O3 Co2 . . 110.3(2) ?
C10B O3 Co2 . . 106.3(5) ?
C10A O3 Co1 . . 134.3(2) ?
C10B O3 Co1 . . 119.3(4) ?
Co2 O3 Co1 . . 95.89(6) ?
C14 O4 Co2 . . 128.98(14) ?
C14 O5 Co1 . . 124.68(15) ?
C22 O6 Co1 . . 90.10(13) ?
C22 O7 Co1 . . 88.30(14) ?
C34A O9 Co2 . . 112.2(4) ?
C34B O9 Co2 . . 108.3(7) ?
C34A O9 Co1 . . 115.4(4) ?
C34B O9 Co1 . . 117.7(7) ?
Co2 O9 Co1 . . 94.03(6) ?
Co1 O10 H10E . . 131.(2) ?
Co1 O10 H10F . . 118.(3) ?
H10E O10 H10F . . 106.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C9A N1 . 1.505(4) ?
C9A C11A . 1.513(5) ?
C9A C10A . 1.525(5) ?
C9A H9A . 1.0 ?
C10A O3 . 1.350(6) ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C11A C12A . 1.508(7) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A H12A . 0.98 ?
C12A H12B . 0.98 ?
C12A H12C . 0.98 ?
C9B C11B . 1.503(12) ?
C9B C10B . 1.534(13) ?
C9B N1 . 1.578(10) ?
C9B H9B . 1.0 ?
C10B O3 . 1.640(15) ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C11B C12B . 1.511(16) ?
C11B H11C . 0.99 ?
C11B H11D . 0.99 ?
C12B H12D . 0.98 ?
C12B H12E . 0.98 ?
C12B H12F . 0.98 ?
C33A N3 . 1.503(5) ?
C33A C35A . 1.509(7) ?
C33A C34A . 1.553(12) ?
C33A H33A . 1.0 ?
C34A O9 . 1.376(14) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A C36A . 1.489(8) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A H36A . 0.98 ?
C36A H36B . 0.98 ?
C36A H36C . 0.98 ?
C33B C34B . 1.36(2) ?
C33B C35B . 1.441(12) ?
C33B N3 . 1.469(10) ?
C33B H33B . 1.0 ?
C34B O9 . 1.49(2) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B C36B . 1.466(12) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
C36B H36D . 0.98 ?
C36B H36E . 0.98 ?
C36B H36F . 0.98 ?
C1 C6 . 1.375(3) ?
C1 O1 . 1.379(3) ?
C1 C2 . 1.425(3) ?
C2 O2 . 1.311(2) ?
C2 C3 . 1.410(3) ?
C3 C4 . 1.416(3) ?
C3 C8 . 1.439(3) ?
C4 C5 . 1.360(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 O1 . 1.433(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 N1 . 1.283(3) ?
C8 H8 . 0.95 ?
C14 O5 . 1.256(3) ?
C14 O4 . 1.272(3) ?
C14 C15 . 1.498(3) ?
C15 C20 . 1.390(3) ?
C15 C16 . 1.392(3) ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(4) ?
C18 C21 . 1.507(4) ?
C19 C20 . 1.380(3) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 O7 . 1.259(3) ?
C22 O6 . 1.268(3) ?
C22 C23 . 1.500(3) ?
C23 C24 . 1.385(3) ?
C23 C28 . 1.388(3) ?
C24 C25 . 1.388(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.385(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.375(4) ?
C26 C29 . 1.521(3) ?
C27 C28 . 1.388(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 O8 . 1.258(5) ?
C30 N2 . 1.275(4) ?
C30 H30 . 0.95 ?
C31 N2 . 1.438(4) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 N2 . 1.483(4) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
Co1 O10 . 2.0497(17) ?
Co1 O5 . 2.0537(16) ?
Co1 O3 . 2.0772(15) ?
Co1 O9 . 2.1130(15) ?
Co1 O6 . 2.1570(16) ?
Co1 O7 . 2.2017(16) ?
Co1 Co2 . 2.9446(4) ?
Co2 N1 . 1.8715(19) ?
Co2 O3 . 1.8848(15) ?
Co2 O2 . 1.8855(14) ?
Co2 O9 . 1.9076(14) ?
Co2 O4 . 1.9204(16) ?
Co2 N3 . 1.928(2) ?
N3 H3A . 0.88(3) ?
N3 H3B . 0.80(3) ?
O10 H10E . 0.79(3) ?
O10 H10F . 0.76(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C9A_a C10A_a O3 . . . . 49.7(4) ?
C11A C9A C10A O3 . . . . 173.5(3) ?
N1 C9A C11A C12A . . . . -175.6(6) ?
C10A C9A C11A C12A . . . . 66.3(7) ?
C11B C9B C10B O3 . . . . -81.1(12) ?
N1 C9B C10B O3 . . . . 30.2(10) ?
C10B C9B C11B C12B . . . . -73.8(17) ?
N1 C9B C11B C12B . . . . 172.4(14) ?
N3 C33A C34A O9 . . . . -48.2(6) ?
C35A C33A C34A O9 . . . . -174.1(5) ?
N3 C33A C35A C36A . . . . -53.9(6) ?
C34A C33A C35A C36A . . . . 67.5(7) ?
C35B C33B C34B O9 . . . . -175.4(11) ?
N3 C33B C34B O9 . . . . -3.(2) ?
C34B C33B C35B C36B . . . . 179.5(15) ?
N3 C33B C35B C36B . . . . 8.6(19) ?
C6 C1 C2 O2 . . . . -176.6(2) ?
O1 C1 C2 O2 . . . . 3.9(3) ?
C6 C1 C2 C3 . . . . 2.5(3) ?
O1 C1 C2 C3 . . . . -176.98(19) ?
O2 C2 C3 C4 . . . . 177.3(2) ?
C1 C2 C3 C4 . . . . -1.7(3) ?
O2 C2 C3 C8 . . . . -1.5(4) ?
C1 C2 C3 C8 . . . . 179.5(2) ?
C2 C3 C4 C5 . . . . -0.2(4) ?
C8 C3 C4 C5 . . . . 178.6(2) ?
C3 C4 C5 C6 . . . . 1.5(4) ?
O1 C1 C6 C5 . . . . 178.1(2) ?
C2 C1 C6 C5 . . . . -1.3(4) ?
C4 C5 C6 C1 . . . . -0.7(4) ?
C2 C3 C8 N1 . . . . -3.5(4) ?
C4 C3 C8 N1 . . . . 177.7(3) ?
O5 C14 C15 C20 . . . . -11.0(3) ?
O4 C14 C15 C20 . . . . 169.4(2) ?
O5 C14 C15 C16 . . . . 168.0(2) ?
O4 C14 C15 C16 . . . . -11.6(3) ?
C20 C15 C16 C17 . . . . 0.4(3) ?
C14 C15 C16 C17 . . . . -178.6(2) ?
C15 C16 C17 C18 . . . . -0.6(4) ?
C16 C17 C18 C19 . . . . 1.0(4) ?
C16 C17 C18 C21 . . . . -177.8(2) ?
C17 C18 C19 C20 . . . . -1.2(4) ?
C21 C18 C19 C20 . . . . 177.5(2) ?
C18 C19 C20 C15 . . . . 1.1(4) ?
C16 C15 C20 C19 . . . . -0.7(3) ?
C14 C15 C20 C19 . . . . 178.4(2) ?
O7 C22 C23 C24 . . . . 5.1(3) ?
O6 C22 C23 C24 . . . . -175.0(2) ?
O7 C22 C23 C28 . . . . -175.7(2) ?
O6 C22 C23 C28 . . . . 4.2(3) ?
C28 C23 C24 C25 . . . . -1.6(4) ?
C22 C23 C24 C25 . . . . 177.6(2) ?
C23 C24 C25 C26 . . . . 0.8(4) ?
C24 C25 C26 C27 . . . . 0.6(4) ?
C24 C25 C26 C29 . . . . -179.1(3) ?
C25 C26 C27 C28 . . . . -1.2(4) ?
C29 C26 C27 C28 . . . . 178.5(2) ?
C26 C27 C28 C23 . . . . 0.4(4) ?
C24 C23 C28 C27 . . . . 1.0(4) ?
C22 C23 C28 C27 . . . . -178.2(2) ?
C3 C8 N1 C9A . . . . 173.3(3) ?
C3 C8 N1 C9B . . . . -155.4(5) ?
C3 C8 N1 Co2 . . . . -7.3(4) ?
C11A C9A N1 C8 . . . . 18.9(5) ?
C10A C9A N1 C8 . . . . 144.1(3) ?
C11A C9A N1 C9B . . . . -53.0(7) ?
C10A C9A N1 C9B . . . . 72.2(7) ?
C11A C9A N1 Co2 . . . . -160.6(2) ?
C10A C9A N1 Co2 . . . . -35.4(3) ?
C11B C9B N1 C8 . . . . -93.6(7) ?
C10B C9B N1 C8 . . . . 147.1(7) ?
C11B C9B N1 C9A . . . . 30.0(6) ?
C10B C9B N1 C9A . . . . -89.3(10) ?
C11B C9B N1 Co2 . . . . 115.3(6) ?
C10B C9B N1 Co2 . . . . -4.1(9) ?
O3 Co2 N1 C8 . . . . -166.3(2) ?
O2 Co2 N1 C8 . . . . 16.2(2) ?
O4 Co2 N1 C8 . . . . -71.1(2) ?
N3 Co2 N1 C8 . . . . 104.4(2) ?
Co1 Co2 N1 C8 . . . . -147.0(2) ?
O3 Co2 N1 C9A . . . . 13.2(2) ?
O2 Co2 N1 C9A . . . . -164.3(2) ?
O4 Co2 N1 C9A . . . . 108.5(2) ?
N3 Co2 N1 C9A . . . . -76.1(2) ?
Co1 Co2 N1 C9A . . . . 32.5(2) ?
O3 Co2 N1 C9B . . . . -19.3(5) ?
O2 Co2 N1 C9B . . . . 163.2(5) ?
O4 Co2 N1 C9B . . . . 76.0(5) ?
N3 Co2 N1 C9B . . . . -108.6(5) ?
Co1 Co2 N1 C9B . . . . 0.0(5) ?
O8 C30 N2 C31 . . . . 176.8(3) ?
O8 C30 N2 C32 . . . . 0.4(5) ?
C34B C33B N3 C33A . . . . 78.9(14) ?
C35B C33B N3 C33A . . . . -109.5(18) ?
C34B C33B N3 Co2 . . . . -6.2(14) ?
C35B C33B N3 Co2 . . . . 165.4(10) ?
C35A C33A N3 C33B . . . . 62.3(10) ?
C34A C33A N3 C33B . . . . -65.8(11) ?
C35A C33A N3 Co2 . . . . 167.3(3) ?
C34A C33A N3 Co2 . . . . 39.2(6) ?
C6 C1 O1 C7 . . . . 2.6(3) ?
C2 C1 O1 C7 . . . . -178.0(2) ?
C3 C2 O2 Co2 . . . . 16.1(3) ?
C1 C2 O2 Co2 . . . . -164.91(15) ?
N1 Co2 O2 C2 . . . . -20.28(18) ?
O9 Co2 O2 C2 . . . . 158.68(16) ?
O4 Co2 O2 C2 . . . . 66.54(17) ?
N3 Co2 O2 C2 . . . . -114.72(17) ?
Co1 Co2 O2 C2 . . . . 141.21(14) ?
C9A C10A O3 C10B . . . . -122.(2) ?
C9A C10A O3 Co2 . . . . -41.2(4) ?
C9A C10A O3 Co1 . . . . -162.16(19) ?
C9B C10B O3 C10A . . . . 59.9(17) ?
C9B C10B O3 Co2 . . . . -45.3(9) ?
C9B C10B O3 Co1 . . . . -152.0(6) ?
N1 Co2 O3 C10A . . . . 16.1(3) ?
O9 Co2 O3 C10A . . . . -162.5(3) ?
O4 Co2 O3 C10A . . . . -70.6(3) ?
N3 Co2 O3 C10A . . . . 110.8(3) ?
Co1 Co2 O3 C10A . . . . -141.9(3) ?
N1 Co2 O3 C10B . . . . 35.2(5) ?
O9 Co2 O3 C10B . . . . -143.5(5) ?
O4 Co2 O3 C10B . . . . -51.6(5) ?
N3 Co2 O3 C10B . . . . 129.9(5) ?
Co1 Co2 O3 C10B . . . . -122.9(5) ?
N1 Co2 O3 Co1 . . . . 158.05(9) ?
O9 Co2 O3 Co1 . . . . -20.61(7) ?
O4 Co2 O3 Co1 . . . . 71.27(7) ?
N3 Co2 O3 Co1 . . . . -107.27(9) ?
O5 C14 O4 Co2 . . . . -2.2(3) ?
C15 C14 O4 Co2 . . . . 177.27(13) ?
O4 C14 O5 Co1 . . . . -0.9(3) ?
C15 C14 O5 Co1 . . . . 179.65(13) ?
O7 C22 O6 Co1 . . . . 4.6(2) ?
C23 C22 O6 Co1 . . . . -175.27(17) ?
O6 C22 O7 Co1 . . . . -4.5(2) ?
C23 C22 O7 Co1 . . . . 175.36(18) ?
C33A C34A O9 C34B . . . . 53.(16) ?
C33A C34A O9 Co2 . . . . 34.6(6) ?
C33A C34A O9 Co1 . . . . -71.5(6) ?
C33B C34B O9 C34A . . . . -151.(18) ?
C33B C34B O9 Co2 . . . . 11.0(18) ?
C33B C34B O9 Co1 . . . . -93.9(15) ?
