#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014694.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_7014694
loop_
_publ_author_name
'Hu, Sheng'
'Liu, Jun-Liang'
'Meng, Zhao-Sha'
'Zheng, Yan-Zhen'
'Lan, Yanhua'
'Powell, Annie K.'
'Tong, Ming-Liang'
_publ_section_title
;
 Pentacobalt(II) cluster based pcu network exhibits both magnetic
 slow-relaxation and hysteresis behaviour.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              27
_journal_page_last               30
_journal_paper_doi               10.1039/c0dt01062f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H50 Co5 N2 O24'
_chemical_formula_weight         1549.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.626(2)
_cell_angle_beta                 107.648(2)
_cell_angle_gamma                110.451(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5293(7)
_cell_length_b                   11.5042(7)
_cell_length_c                   15.3296(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1597.66(19)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12675
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.8993
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0327
_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)+(0.0446P)²+1.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                5679
_reflns_number_total             6771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01062F.TXT
_cod_data_source_block           com
_cod_original_cell_volume        1597.66(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014694
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11595(3) 0.33352(3) 0.14500(2) 0.01527(9) Uani 1 1 d . . .
Co2 Co 0.23238(3) 0.14313(3) 0.23009(2) 0.01310(9) Uani 1 1 d . . .
Co3 Co 0.0000 0.0000 0.0000 0.01265(10) Uani 1 2 d S . .
O1 O 0.13976(17) 0.17921(16) 0.10006(11) 0.0145(3) Uani 1 1 d . A .
H1O H 0.2057 0.2030 0.0771 0.017 Uiso 1 1 d R . .
O2 O 0.30154(19) 0.46688(17) 0.23990(12) 0.0220(4) Uani 1 1 d . A .
O3 O 0.39657(18) 0.32802(17) 0.28623(13) 0.0201(4) Uani 1 1 d . A .
O4 O 0.89773(18) 0.79402(17) 0.70828(12) 0.0185(4) Uani 1 1 d . . .
O5 O 1.03600(19) 0.71507(18) 0.80151(12) 0.0216(4) Uani 1 1 d . . .
O6 O 0.94195(19) 0.96725(17) 0.57836(12) 0.0205(4) Uani 1 1 d . . .
O7 O 0.35139(18) 0.07375(17) 0.17266(12) 0.0185(4) Uani 1 1 d . A .
O8 O 0.17136(18) -0.05938(17) 0.03517(12) 0.0187(4) Uani 1 1 d . A .
O9 O 1.10215(18) -0.04055(17) 0.22308(12) 0.0199(4) Uani 1 1 d . . .
O10 O 0.90533(17) -0.08697(16) 0.09256(11) 0.0168(3) Uani 1 1 d . . .
O11 O 0.64735(18) -0.33110(17) -0.03061(12) 0.0194(4) Uani 1 1 d . . .
O1W O 0.34024(19) 0.12291(18) 0.37155(12) 0.0232(4) Uani 1 1 d . A .
H1WA H 0.3707 0.1928 0.4136 0.028 Uiso 1 1 d RD . .
H1WB H 0.2713 0.0780 0.3869 0.028 Uiso 1 1 d RD . .
C1 C 0.5369(3) 0.5486(2) 0.36195(17) 0.0171(5) Uani 1 1 d . A .
C2 C 0.5658(3) 0.6764(2) 0.35966(18) 0.0201(5) Uani 1 1 d . . .
H2 H 0.4966 0.6950 0.3142 0.024 Uiso 1 1 calc R . .
C3 C 0.6948(3) 0.7758(2) 0.42350(18) 0.0201(5) Uani 1 1 d . . .
H3 H 0.7140 0.8623 0.4217 0.024 Uiso 1 1 calc R . .
C4 C 0.7968(3) 0.7488(2) 0.49050(17) 0.0168(5) Uani 1 1 d . . .
C5 C 0.7680(3) 0.6214(2) 0.49242(18) 0.0200(5) Uani 1 1 d . . .
H5 H 0.8376 0.6024 0.5372 0.024 Uiso 1 1 calc R . .
C6 C 0.6385(3) 0.5227(2) 0.42921(18) 0.0202(5) Uani 1 1 d . . .
H6 H 0.6188 0.4363 0.4318 0.024 Uiso 1 1 calc R . .
C7 C 0.9351(3) 0.8586(2) 0.55946(16) 0.0158(5) Uani 1 1 d . . .
C8 C 1.0690(2) 0.8308(2) 0.59667(16) 0.0146(5) Uani 1 1 d . . .
C9 C 1.1028(2) 0.7873(2) 0.67824(17) 0.0158(5) Uani 1 1 d . . .
C10 C 1.2286(3) 0.7637(2) 0.70747(18) 0.0202(5) Uani 1 1 d . . .
H10 H 1.2517 0.7340 0.7627 0.024 Uiso 1 1 calc R . .
C11 C 1.3200(3) 0.7829(3) 0.65717(19) 0.0244(6) Uani 1 1 d . . .
H11 H 1.4056 0.7671 0.6779 0.029 Uiso 1 1 calc R . .
C12 C 1.2853(3) 0.8257(3) 0.5759(2) 0.0257(6) Uani 1 1 d . . .
H12 H 1.3476 0.8392 0.5410 0.031 Uiso 1 1 calc R . .
C13 C 1.1600(3) 0.8486(3) 0.54566(19) 0.0218(5) Uani 1 1 d . . .
H13 H 1.1364 0.8767 0.4897 0.026 Uiso 1 1 calc R . .
C14 C 0.4012(3) 0.4390(2) 0.29073(17) 0.0168(5) Uani 1 1 d . . .
C15 C 1.0058(3) 0.7656(2) 0.73331(16) 0.0161(5) Uani 1 1 d . . .
C16 C 0.3946(2) -0.0822(2) 0.08475(17) 0.0150(5) Uani 1 1 d . A .
C17 C 0.5010(3) -0.0846(3) 0.16406(18) 0.0199(5) Uani 1 1 d . . .
H17 H 0.5142 -0.0428 0.2259 0.024 Uiso 1 1 calc R . .
C18 C 0.5881(3) -0.1480(3) 0.15286(18) 0.0202(5) Uani 1 1 d . . .
H18 H 0.6590 -0.1511 0.2072 0.024 Uiso 1 1 calc R . .
C19 C 0.5717(2) -0.2069(2) 0.06229(17) 0.0161(5) Uani 1 1 d . . .
C20 C 0.4677(3) -0.2008(2) -0.01716(17) 0.0190(5) Uani 1 1 d . . .
H20 H 0.4578 -0.2386 -0.0792 0.023 Uiso 1 1 calc R . .
C21 C 0.3788(3) -0.1398(2) -0.00585(17) 0.0186(5) Uani 1 1 d . . .
H21 H 0.3070 -0.1375 -0.0601 0.022 Uiso 1 1 calc R . .
C22 C 0.6587(2) -0.2811(2) 0.04870(17) 0.0166(5) Uani 1 1 d . . .
C23 C 0.7454(3) -0.3087(2) 0.13485(17) 0.0160(5) Uani 1 1 d . . .
C24 C 0.8910(3) -0.2281(2) 0.19233(17) 0.0158(5) Uani 1 1 d . . .
C25 C 0.9625(3) -0.2619(3) 0.27078(18) 0.0227(5) Uani 1 1 d . . .
H25 H 1.0609 -0.2068 0.3106 0.027 Uiso 1 1 calc R . .
C26 C 0.8916(3) -0.3753(3) 0.2913(2) 0.0273(6) Uani 1 1 d . . .
H26 H 0.9415 -0.3978 0.3447 0.033 Uiso 1 1 calc R . .
C27 C 0.7477(3) -0.4557(3) 0.2338(2) 0.0263(6) Uani 1 1 d . . .
H27 H 0.6992 -0.5336 0.2474 0.032 Uiso 1 1 calc R . .
C28 C 0.6747(3) -0.4223(2) 0.15658(19) 0.0216(5) Uani 1 1 d . . .
H28 H 0.5757 -0.4771 0.1179 0.026 Uiso 1 1 calc R . .
C29 C 0.2977(3) -0.0161(2) 0.09847(17) 0.0156(5) Uani 1 1 d . . .
C30 C 0.9714(2) -0.1089(2) 0.16753(16) 0.0143(5) Uani 1 1 d . . .
N1 N 0.0479(2) 0.43844(19) 0.05686(14) 0.0154(4) Uani 0.50 1 d PD A 1
C31 C -0.0539(7) 0.3469(5) -0.0383(4) 0.0309(13) Uani 0.50 1 d PD A 1
H31A H -0.0022 0.3045 -0.0632 0.037 Uiso 0.50 1 d PR A 1
H31B H -0.1369 0.2829 -0.0316 0.037 Uiso 0.50 1 d PR A 1
C32 C 0.1728(5) 0.5327(6) 0.0402(5) 0.0317(14) Uani 0.50 1 d PD A 1
H32A H 0.2448 0.5919 0.1005 0.038 Uiso 0.50 1 d PR A 1
H32B H 0.2175 0.4866 0.0110 0.038 Uiso 0.50 1 d PR A 1
C33 C -0.0255(8) 0.5021(7) 0.0941(4) 0.0388(17) Uani 0.50 1 d PD A 1
H33A H -0.1100 0.4386 0.0996 0.047 Uiso 0.50 1 d PR A 1
H33B H 0.0406 0.5597 0.1563 0.047 Uiso 0.50 1 d PR A 1
N1' N 0.0479(2) 0.43844(19) 0.05686(14) 0.0154(4) Uani 0.50 1 d PD A 2
C31' C 0.1285(7) 0.5819(5) 0.0999(4) 0.0394(17) Uani 0.50 1 d PD . 2
H31C H 0.1131 0.6042 0.1580 0.047 Uiso 0.50 1 d PR . 2
H31D H 0.2322 0.6068 0.1144 0.047 Uiso 0.50 1 d PR . 2
C32' C -0.1105(6) 0.4098(7) 0.0393(5) 0.0379(16) Uani 0.50 1 d PD . 2
H32C H -0.1675 0.3175 0.0216 0.045 Uiso 0.50 1 d PR . 2
H32D H -0.1241 0.4422 0.0960 0.045 Uiso 0.50 1 d PR . 2
C33' C 0.0616(9) 0.4077(7) -0.0328(4) 0.0387(17) Uani 0.50 1 d PD . 2
H33C H 0.1630 0.4262 -0.0225 0.046 Uiso 0.50 1 d PR . 2
H33D H 0.0018 0.3169 -0.0639 0.046 Uiso 0.50 1 d PR . 2
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 O5 107.92(7) . 2_666 ?
O1 Co1 O2 111.09(7) . . ?
O5 Co1 O2 111.14(8) 2_666 . ?
O1 Co1 N1 123.25(7) . . ?
O5 Co1 N1 101.59(7) 2_666 . ?
O2 Co1 N1 101.30(8) . . ?
O7 Co2 O9 89.69(7) . 1_455 ?
O7 Co2 O3 93.58(7) . . ?
O9 Co2 O3 159.73(7) 1_455 . ?
O7 Co2 O1 88.90(6) . . ?
O9 Co2 O1 107.04(7) 1_455 . ?
O3 Co2 O1 93.03(7) . . ?
O7 Co2 O4 176.89(7) . 2_666 ?
O9 Co2 O4 87.29(7) 1_455 2_666 ?
O3 Co2 O4 89.01(7) . 2_666 ?
O1 Co2 O4 92.69(6) . 2_666 ?
O7 Co2 O1W 92.54(7) . . ?
O9 Co2 O1W 77.57(7) 1_455 . ?
O3 Co2 O1W 82.30(7) . . ?
O1 Co2 O1W 175.19(7) . . ?
O4 Co2 O1W 86.09(7) 2_666 . ?
O8 Co3 O8 180.00(7) 2 . ?
O8 Co3 O1 90.48(6) 2 . ?
O8 Co3 O1 89.52(6) . . ?
O8 Co3 O1 89.52(6) 2 2 ?
O8 Co3 O1 90.48(6) . 2 ?
O1 Co3 O1 180.00(13) . 2 ?
O8 Co3 O10 94.76(6) 2 2_655 ?
O8 Co3 O10 85.24(6) . 2_655 ?
O1 Co3 O10 83.93(6) . 2_655 ?
O1 Co3 O10 96.07(6) 2 2_655 ?
O8 Co3 O10 85.24(6) 2 1_455 ?
O8 Co3 O10 94.76(6) . 1_455 ?
O1 Co3 O10 96.07(6) . 1_455 ?
O1 Co3 O10 83.93(6) 2 1_455 ?
O10 Co3 O10 180.00(8) 2_655 1_455 ?
Co1 O1 Co2 100.33(7) . . ?
Co1 O1 Co3 134.56(8) . . ?
Co2 O1 Co3 107.66(7) . . ?
Co1 O1 H1O 105.8 . . ?
Co2 O1 H1O 107.6 . . ?
Co3 O1 H1O 99.0 . . ?
C14 O2 Co1 122.00(16) . . ?
C14 O3 Co2 135.08(16) . . ?
C15 O4 Co2 139.30(15) . 2_666 ?
C15 O5 Co1 113.14(15) . 2_666 ?
C29 O7 Co2 124.59(15) . . ?
C29 O8 Co3 135.84(16) . . ?
C30 O9 Co2 128.27(15) . 1_655 ?
C30 O10 Co3 126.43(15) . 1_655 ?
Co2 O1W H1WA 109.9 . . ?
Co2 O1W H1WB 105.6 . . ?
H1WA O1W H1WB 97.7 . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C14 119.5(2) . . ?
C2 C1 C14 121.2(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 C7 121.5(2) . . ?
C3 C4 C7 118.9(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O6 C7 C4 121.2(2) . . ?
O6 C7 C8 121.4(2) . . ?
C4 C7 C8 117.1(2) . . ?
C13 C8 C9 119.6(2) . . ?
C13 C8 C7 117.3(2) . . ?
C9 C8 C7 123.0(2) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 C15 120.1(2) . . ?
C8 C9 C15 120.7(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
O3 C14 O2 125.7(2) . . ?
O3 C14 C1 117.0(2) . . ?
O2 C14 C1 117.3(2) . . ?
O4 C15 O5 124.1(2) . . ?
O4 C15 C9 118.7(2) . . ?
O5 C15 C9 117.2(2) . . ?
C21 C16 C17 119.8(2) . . ?
C21 C16 C29 120.8(2) . . ?
C17 C16 C29 119.4(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.4(2) . . ?
C18 C19 C22 121.1(2) . . ?
C20 C19 C22 119.4(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
O11 C22 C19 121.7(2) . . ?
O11 C22 C23 120.3(2) . . ?
C19 C22 C23 117.5(2) . . ?
C24 C23 C28 119.4(2) . . ?
C24 C23 C22 123.5(2) . . ?
C28 C23 C22 117.1(2) . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 C30 120.3(2) . . ?
C23 C24 C30 120.3(2) . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
O7 C29 O8 127.4(2) . . ?
O7 C29 C16 116.2(2) . . ?
O8 C29 C16 116.4(2) . . ?
O10 C30 O9 125.3(2) . . ?
O10 C30 C24 118.0(2) . . ?
O9 C30 C24 116.7(2) . . ?
C33 N1 C31 109.8(4) . . ?
C33 N1 C32 110.8(4) . . ?
C31 N1 C32 105.9(4) . . ?
C33 N1 Co1 110.5(2) . . ?
C31 N1 Co1 107.8(2) . . ?
C32 N1 Co1 111.8(2) . . ?
N1 C31 H31A 109.0 . . ?
N1 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H33D 106.8 . . ?
H31A C31 H33D 7.9 . . ?
H31B C31 H33D 117.1 . . ?
N1 C32 H32A 109.2 . . ?
N1 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H31D 99.5 . . ?
H32A C32 H31D 15.1 . . ?
H32B C32 H31D 124.4 . . ?
N1 C32 H33C 86.1 . . ?
H32A C32 H33C 135.1 . . ?
H32B C32 H33C 28.7 . . ?
H31D C32 H33C 148.5 . . ?
N1 C33 H33A 109.2 . . ?
N1 C33 H33B 109.3 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H31C 90.8 . . ?
H33A C33 H31C 137.0 . . ?
H33B C33 H31C 28.0 . . ?
N1 C33 H32D 115.3 . . ?
H33A C33 H32D 8.4 . . ?
H33B C33 H32D 111.2 . . ?
H31C C33 H32D 139.2 . . ?
C33' C31' H32A 147.7 2_565 . ?
C33' C31' H33B 70.0 2_565 . ?
H32A C31' H33B 142.2 . . ?
C33' C31' H31C 85.9 2_565 . ?
H32A C31' H31C 122.0 . . ?
H33B C31' H31C 28.8 . . ?
C33' C31' H31D 151.6 2_565 . ?
H32A C31' H31D 14.0 . . ?
H33B C31' H31D 133.3 . . ?
H31C C31' H31D 109.5 . . ?
C33' C32' H31B 133.7 2_565 . ?
C33' C32' H33A 85.6 2_565 . ?
H31B C32' H33A 140.8 . . ?
C33' C32' H32C 157.4 2_565 . ?
H31B C32' H32C 39.9 . . ?
H33A C32' H32C 104.3 . . ?
C33' C32' H32D 81.7 2_565 . ?
H31B C32' H32D 143.7 . . ?
H33A C32' H32D 9.6 . . ?
H32C C32' H32D 104.7 . . ?
C32' C33' C31' 73.3(3) 2_565 2_565 ?
C32' C33' H31A 151.7 2_565 . ?
C31' C33' H31A 83.9 2_565 . ?
C32' C33' H32B 68.0 2_565 . ?
C31' C33' H32B 141.3 2_565 . ?
H31A C33' H32B 132.7 . . ?
C32' C33' H33C 86.3 2_565 . ?
C31' C33' H33C 151.7 2_565 . ?
H31A C33' H33C 108.2 . . ?
H32B C33' H33C 26.5 . . ?
C32' C33' H33D 147.8 2_565 . ?
C31' C33' H33D 81.1 2_565 . ?
H31A C33' H33D 3.9 . . ?
H32B C33' H33D 134.6 . . ?
H33C C33' H33D 109.5 . . ?
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 1.9442(16) . ?
Co1 O5 1.9588(18) 2_666 ?
Co1 O2 1.9692(18) . ?
Co1 N1 2.0604(19) . ?
Co2 O7 2.0405(16) . ?
Co2 O9 2.0451(18) 1_455 ?
Co2 O3 2.0726(18) . ?
Co2 O1 2.1025(16) . ?
Co2 O4 2.1419(16) 2_666 ?
Co2 O1W 2.2072(17) . ?
Co3 O8 2.0934(15) 2 ?
Co3 O8 2.0934(15) . ?
Co3 O1 2.1073(16) . ?
Co3 O1 2.1073(16) 2 ?
Co3 O10 2.1320(17) 2_655 ?
Co3 O10 2.1320(17) 1_455 ?
O1 H1O 0.8500 . ?
O2 C14 1.272(3) . ?
O3 C14 1.252(3) . ?
O4 C15 1.256(3) . ?
O4 Co2 2.1419(16) 2_666 ?
O5 C15 1.273(3) . ?
O5 Co1 1.9588(18) 2_666 ?
O6 C7 1.216(3) . ?
O7 C29 1.254(3) . ?
O8 C29 1.259(3) . ?
O9 C30 1.262(3) . ?
O9 Co2 2.0451(18) 1_655 ?
O10 C30 1.258(3) . ?
O10 Co3 2.1320(17) 1_655 ?
O11 C22 1.225(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
C1 C6 1.390(3) . ?
C1 C2 1.401(3) . ?
C1 C14 1.501(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C7 1.503(3) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.514(3) . ?
C8 C13 1.390(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.398(3) . ?
C9 C15 1.489(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C16 C21 1.391(3) . ?
C16 C17 1.393(3) . ?
C16 C29 1.514(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 C22 1.492(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.504(3) . ?
C23 C24 1.399(3) . ?
C23 C28 1.400(4) . ?
C24 C25 1.394(3) . ?
C24 C30 1.505(3) . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N1 C33 1.419(5) . ?
N1 C31 1.498(5) . ?
N1 C32 1.500(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H33D 0.9281 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H31D 1.1622 . ?
C32 H33C 1.4044 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H31C 1.4483 . ?
C33 H32D 1.0382 . ?
C31' C33' 2.008(9) 2_565 ?
C31' H32A 1.1854 . ?
C31' H33B 1.4319 . ?
C31' H31C 0.9701 . ?
C31' H31D 0.9700 . ?
C32' C33' 2.003(9) 2_565 ?
C32' H31B 1.5818 . ?
C32' H33A 0.9373 . ?
C32' H32C 0.9699 . ?
C32' H32D 0.9700 . ?
C33' C32' 2.003(9) 2_565 ?
C33' C31' 2.008(9) 2_565 ?
C33' H31A 1.0883 . ?
C33' H32B 1.4484 . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9701 . ?
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
O1 H1O O11 0.85 2.10 2.901(2) 156.0 2_655
O1W H1WB O6 0.85 2.36 3.152(3) 154.7 2_666
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
O5 Co1 O1 Co2 -68.56(8) 2_666 . . . ?
O2 Co1 O1 Co2 53.51(9) . . . . ?
N1 Co1 O1 Co2 173.77(7) . . . . ?
O5 Co1 O1 Co3 59.21(13) 2_666 . . . ?
O2 Co1 O1 Co3 -178.72(11) . . . . ?
N1 Co1 O1 Co3 -58.46(15) . . . . ?
O7 Co2 O1 Co1 -146.31(8) . . . . ?
O9 Co2 O1 Co1 124.35(7) 1_455 . . . ?
O3 Co2 O1 Co1 -52.78(8) . . . . ?
O4 Co2 O1 Co1 36.37(8) 2_666 . . . ?
O1W Co2 O1 Co1 -38.8(8) . . . . ?
O7 Co2 O1 Co3 69.93(8) . . . . ?
O9 Co2 O1 Co3 -19.41(9) 1_455 . . . ?
O3 Co2 O1 Co3 163.46(7) . . . . ?
O4 Co2 O1 Co3 -107.40(8) 2_666 . . . ?
O1W Co2 O1 Co3 177.5(7) . . . . ?
O8 Co3 O1 Co1 2.35(12) 2 . . . ?
O8 Co3 O1 Co1 -177.65(12) . . . . ?
O1 Co3 O1 Co1 -32(100) 2 . . . ?
O10 Co3 O1 Co1 97.09(12) 2_655 . . . ?
O10 Co3 O1 Co1 -82.91(12) 1_455 . . . ?
O8 Co3 O1 Co2 127.65(8) 2 . . . ?
O8 Co3 O1 Co2 -52.35(8) . . . . ?
O1 Co3 O1 Co2 93(100) 2 . . . ?
O10 Co3 O1 Co2 -137.62(7) 2_655 . . . ?
O10 Co3 O1 Co2 42.38(7) 1_455 . . . ?
O1 Co1 O2 C14 -25.8(2) . . . . ?
O5 Co1 O2 C14 94.34(19) 2_666 . . . ?
N1 Co1 O2 C14 -158.39(18) . . . . ?
O7 Co2 O3 C14 136.6(2) . . . . ?
O9 Co2 O3 C14 -124.6(3) 1_455 . . . ?
O1 Co2 O3 C14 47.5(2) . . . . ?
O4 Co2 O3 C14 -45.2(2) 2_666 . . . ?
O1W Co2 O3 C14 -131.3(2) . . . . ?
O9 Co2 O7 C29 50.69(19) 1_455 . . . ?
O3 Co2 O7 C29 -149.32(19) . . . . ?
O1 Co2 O7 C29 -56.36(19) . . . . ?
O4 Co2 O7 C29 64.4(12) 2_666 . . . ?
O1W Co2 O7 C29 128.24(19) . . . . ?
O8 Co3 O8 C29 168(100) 2 . . . ?
O1 Co3 O8 C29 9.4(2) . . . . ?
O1 Co3 O8 C29 -170.6(2) 2 . . . ?
O10 Co3 O8 C29 93.3(2) 2_655 . . . ?
O10 Co3 O8 C29 -86.7(2) 1_455 . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C14 C1 C2 C3 -177.2(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C7 -179.4(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C7 C4 C5 C6 178.8(2) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C14 C1 C6 C5 176.6(2) . . . . ?
C5 C4 C7 O6 -157.0(2) . . . . ?
C3 C4 C7 O6 22.7(4) . . . . ?
C5 C4 C7 C8 28.9(3) . . . . ?
C3 C4 C7 C8 -151.5(2) . . . . ?
O6 C7 C8 C13 -84.0(3) . . . . ?
C4 C7 C8 C13 90.1(3) . . . . ?
O6 C7 C8 C9 96.7(3) . . . . ?
C4 C7 C8 C9 -89.1(3) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C13 C8 C9 C15 -179.1(2) . . . . ?
C7 C8 C9 C15 0.1(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C15 C9 C10 C11 179.9(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 0.8(4) . . . . ?
C9 C8 C13 C12 -1.1(4) . . . . ?
C7 C8 C13 C12 179.6(2) . . . . ?
Co2 O3 C14 O2 -17.6(4) . . . . ?
Co2 O3 C14 C1 162.88(17) . . . . ?
Co1 O2 C14 O3 1.6(3) . . . . ?
Co1 O2 C14 C1 -178.91(15) . . . . ?
C6 C1 C14 O3 -10.6(3) . . . . ?
C2 C1 C14 O3 167.0(2) . . . . ?
C6 C1 C14 O2 169.9(2) . . . . ?
C2 C1 C14 O2 -12.6(3) . . . . ?
Co2 O4 C15 O5 32.0(4) 2_666 . . . ?
Co2 O4 C15 C9 -150.45(19) 2_666 . . . ?
Co1 O5 C15 O4 6.8(3) 2_666 . . . ?
Co1 O5 C15 C9 -170.81(16) 2_666 . . . ?
C10 C9 C15 O4 176.3(2) . . . . ?
C8 C9 C15 O4 -3.9(3) . . . . ?
C10 C9 C15 O5 -5.9(3) . . . . ?
C8 C9 C15 O5 173.8(2) . . . . ?
C21 C16 C17 C18 -2.1(4) . . . . ?
C29 C16 C17 C18 178.1(2) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 C22 -176.9(2) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C22 C19 C20 C21 175.6(2) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C29 C16 C21 C20 -179.5(2) . . . . ?
C18 C19 C22 O11 -178.5(2) . . . . ?
C20 C19 C22 O11 4.2(4) . . . . ?
C18 C19 C22 C23 9.9(3) . . . . ?
C20 C19 C22 C23 -167.4(2) . . . . ?
O11 C22 C23 C24 97.0(3) . . . . ?
C19 C22 C23 C24 -91.3(3) . . . . ?
O11 C22 C23 C28 -82.3(3) . . . . ?
C19 C22 C23 C28 89.4(3) . . . . ?
C28 C23 C24 C25 -0.7(3) . . . . ?
C22 C23 C24 C25 -179.9(2) . . . . ?
C28 C23 C24 C30 177.0(2) . . . . ?
C22 C23 C24 C30 -2.3(3) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C30 C24 C25 C26 -176.5(2) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
C22 C23 C28 C27 179.0(2) . . . . ?
Co2 O7 C29 O8 17.6(4) . . . . ?
Co2 O7 C29 C16 -160.74(15) . . . . ?
Co3 O8 C29 O7 12.5(4) . . . . ?
Co3 O8 C29 C16 -169.16(16) . . . . ?
C21 C16 C29 O7 -152.1(2) . . . . ?
C17 C16 C29 O7 27.7(3) . . . . ?
C21 C16 C29 O8 29.3(3) . . . . ?
C17 C16 C29 O8 -150.9(2) . . . . ?
Co3 O10 C30 O9 32.6(3) 1_655 . . . ?
Co3 O10 C30 C24 -145.36(16) 1_655 . . . ?
Co2 O9 C30 O10 15.7(3) 1_655 . . . ?
Co2 O9 C30 C24 -166.31(15) 1_655 . . . ?
C25 C24 C30 O10 175.3(2) . . . . ?
C23 C24 C30 O10 -2.3(3) . . . . ?
C25 C24 C30 O9 -2.9(3) . . . . ?
C23 C24 C30 O9 179.6(2) . . . . ?
O1 Co1 N1 C33 151.9(4) . . . . ?
O5 Co1 N1 C33 31.2(4) 2_666 . . . ?
O2 Co1 N1 C33 -83.4(4) . . . . ?
O1 Co1 N1 C31 31.8(3) . . . . ?
O5 Co1 N1 C31 -88.8(3) 2_666 . . . ?
O2 Co1 N1 C31 156.6(3) . . . . ?
O1 Co1 N1 C32 -84.2(3) . . . . ?
O5 Co1 N1 C32 155.1(3) 2_666 . . . ?
O2 Co1 N1 C32 40.5(3) . . . . ?
