#------------------------------------------------------------------------------
#$Date: 2017-05-30 17:58:23 +0300 (Tue, 30 May 2017) $
#$Revision: 197043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/77/2227743.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_2227743
loop_
_publ_author_name
'Visser, Hendrik G.'
'Clegg, Jack K.'
_publ_section_title
;
 Bis(tetraphenylarsonium)
 di-μ-hydroxido-bis[(nitrilotriacetato)cobalt(III)] octahydrate
;
_journal_coeditor_code           KJ2157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1401
_journal_page_last               m1402
_journal_paper_doi               10.1107/S160053681003895X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C24 H20 As)2 [Co2 (C6 H6 N O6)2 (O H)2], 8H2 O'
_chemical_formula_moiety
'2(C24 H20 As +), C12 H14 Co2 N2 O14 2-, 8(H2 O)'
_chemical_formula_sum            'C60 H70 As2 Co2 N2 O22'
_chemical_formula_weight         1438.88
_chemical_name_systematic
;
Bis(tetraphenylarsonium) di-μ-hydroxido-bis[(nitrilotriacetato)cobalt(III)]
octahydrate
;
_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                113.555(5)
_cell_angle_beta                 97.040(5)
_cell_angle_gamma                101.152(5)
_cell_formula_units_Z            1
_cell_length_a                   7.328(5)
_cell_length_b                   14.491(5)
_cell_length_c                   16.564(5)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     1542.4(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SIR97 (Altomare et al., 1999)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23209
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         23223
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                20726
_reflns_number_total             23223
_reflns_threshold_expression     I>2sigma(I)
_cod_depositor_comments
;

2017-05-24
Formula fixed to be consistent with Z value and also according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H35 As Co N O11'
_cod_original_formula_moiety
'C24 H20 As +, 0.5(C12 H14 Co2 N2 O14 2-), 4(H2 O)'
_cod_data_source_file            kj2157.cif
_cod_data_source_block           I
_cod_database_code               2227743
_cod_database_fobs_code          2227743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As As 0.39743(2) 0.447716(10) 0.212481(9) 0.01293(5) Uani d . 1 . .
Co Co1 0.52032(3) 0.909913(13) 0.511641(11) 0.00933(6) Uani d . 1 . .
O O5 0.37750(13) 0.76948(7) 0.46088(6) 0.0136(2) Uani d . 1 . .
O O6 0.37392(15) 0.61846(7) 0.46771(7) 0.0226(2) Uani d . 1 . .
O O3 0.67319(13) 0.87442(7) 0.42572(6) 0.0118(2) Uani d . 1 . .
O O7 0.35509(14) 0.94527(7) 0.43838(6) 0.0103(2) Uani d D 1 . .
C C25 -0.0013(2) 0.57427(12) 0.12621(10) 0.0239(4) Uani d . 1 . .
H H25 -0.1144 0.5486 0.0827 0.029 Uiso calc R 1 . .
C C22 0.3389(2) 0.65222(11) 0.25432(9) 0.0183(3) Uani d . 1 . .
H H22 0.4537 0.6783 0.2969 0.022 Uiso calc R 1 . .
C C24 0.0660(2) 0.68072(12) 0.18135(10) 0.0249(4) Uani d . 1 . .
H H24 -0.0029 0.7261 0.1754 0.030 Uiso calc R 1 . .
N N1 0.69776(16) 0.87921(8) 0.58731(7) 0.0111(2) Uani d . 1 . .
C C44 0.6324(2) 0.27716(12) -0.04076(10) 0.0270(4) Uani d . 1 . .
H H44 0.6776 0.2413 -0.0912 0.032 Uiso calc R 1 . .
C C54 -0.0652(2) 0.19678(11) 0.24101(10) 0.0223(4) Uani d . 1 . .
H H4 -0.1589 0.1472 0.2459 0.027 Uiso calc R 1 . .
C C13 0.7874(2) 0.53345(10) 0.45190(9) 0.0159(3) Uani d . 1 . .
H H13 0.7972 0.5165 0.5005 0.019 Uiso calc R 1 . .
C C11 0.6130(2) 0.51328(10) 0.31153(9) 0.0141(3) Uani d . 1 . .
C C16 0.7629(2) 0.58563(10) 0.30779(9) 0.0171(3) Uani d . 1 . .
H H36 0.7538 0.6028 0.2593 0.021 Uiso calc R 1 . .
C C12 0.6230(2) 0.48623(10) 0.38328(9) 0.0145(3) Uani d . 1 . .
H H12 0.5222 0.4378 0.3854 0.017 Uiso calc R 1 . .
C C3 0.8420(2) 0.87705(10) 0.45975(9) 0.0114(3) Uani d . 1 . .
C C55 -0.0350(2) 0.30323(11) 0.29762(9) 0.0189(3) Uani d . 1 . .
H H5 -0.1083 0.3244 0.3403 0.023 Uiso calc R 1 . .
C C6 0.6159(2) 0.76932(10) 0.57216(9) 0.0168(3) Uani d . 1 . .
H H6B 0.5795 0.7698 0.6267 0.020 Uiso calc R 1 . .
H H6A 0.7129 0.7317 0.5603 0.020 Uiso calc R 1 . .
C C23 0.2356(2) 0.71896(12) 0.24507(10) 0.0241(4) Uani d . 1 . .
H H23 0.2805 0.7903 0.2820 0.029 Uiso calc R 1 . .
C C5 0.4429(2) 0.71259(11) 0.49372(9) 0.0150(3) Uani d . 1 . .
C C4 0.8820(2) 0.89285(11) 0.55782(9) 0.0136(3) Uani d . 1 . .
H H4B 0.9468 0.8425 0.5631 0.016 Uiso calc R 1 . .
H H4A 0.9641 0.9624 0.5962 0.016 Uiso calc R 1 . .
C C51 0.2135(2) 0.34422(10) 0.22566(9) 0.0141(3) Uani d . 1 . .
C C21 0.2698(2) 0.54575(11) 0.19945(9) 0.0155(3) Uani d . 1 . .
C C46 0.6374(2) 0.33354(11) 0.11640(10) 0.0209(3) Uani d . 1 . .
H H46 0.6868 0.3365 0.1721 0.025 Uiso calc R 1 . .
C C14 0.9360(2) 0.60521(11) 0.44813(9) 0.0169(3) Uani d . 1 . .
H H14 1.0451 0.6362 0.4945 0.020 Uiso calc R 1 . .
C C53 0.0440(2) 0.16579(11) 0.17818(10) 0.0229(4) Uani d . 1 . .
H H3 0.0234 0.0951 0.1410 0.028 Uiso calc R 1 . .
C C45 0.7061(2) 0.28103(11) 0.04135(10) 0.0258(4) Uani d . 1 . .
H H45 0.8017 0.2485 0.0465 0.031 Uiso calc R 1 . .
C C15 0.9256(2) 0.63202(10) 0.37639(9) 0.0170(3) Uani d . 1 . .
H H15 1.0266 0.6805 0.3745 0.020 Uiso calc R 1 . .
C C52 0.1852(2) 0.23883(11) 0.16938(9) 0.0190(3) Uani d . 1 . .
H H2 0.2587 0.2175 0.1269 0.023 Uiso calc R 1 . .
C C56 0.1045(2) 0.37675(11) 0.28960(9) 0.0163(3) Uani d . 1 . .
H H21 0.1252 0.4475 0.3268 0.020 Uiso calc R 1 . .
C C41 0.4944(2) 0.38168(10) 0.10790(9) 0.0165(3) Uani d . 1 . .
C C42 0.4214(2) 0.37872(12) 0.02556(10) 0.0243(4) Uani d . 1 . .
H H42 0.3265 0.4115 0.0201 0.029 Uiso calc R 1 . .
C C26 0.0983(2) 0.50630(11) 0.13542(10) 0.0195(3) Uani d . 1 . .
H H27 0.0516 0.4348 0.0993 0.023 Uiso calc R 1 . .
C C43 0.4924(3) 0.32580(12) -0.04900(10) 0.0322(4) Uani d . 1 . .
H H43 0.4448 0.3233 -0.1047 0.039 Uiso calc R 1 . .
O O1 0.38813(13) 0.94103(7) 0.60717(6) 0.0128(2) Uani d . 1 . .
O O4 0.97100(13) 0.86981(7) 0.41750(6) 0.0142(2) Uani d . 1 . .
O O2 0.45349(15) 1.00672(8) 0.75721(6) 0.0219(2) Uani d . 1 . .
C C1 0.4993(2) 0.96884(10) 0.68350(9) 0.0144(3) Uani d . 1 . .
C C2 0.7004(2) 0.95505(11) 0.68087(9) 0.0143(3) Uani d . 1 . .
H H2A 0.7902 1.0216 0.6967 0.017 Uiso calc R 1 . .
H H2B 0.7395 0.9288 0.7238 0.017 Uiso calc R 1 . .
O O8 0.68108(17) 1.03630(9) 0.91382(8) 0.0247(3) Uani d D 1 . .
O O11 0.17288(17) 0.12264(9) 0.75373(7) 0.0268(3) Uani d D 1 . .
O O9 0.33579(19) 1.08138(10) 0.99202(9) 0.0304(3) Uani d D 1 . .
O O10 0.04230(18) 0.13286(10) 0.91136(8) 0.0327(3) Uani d D 1 . .
H H9B 0.315(4) 1.0439(17) 1.0176(15) 0.079(9) Uiso d D 1 . .
H H8B 0.616(3) 1.0211(15) 0.8671(13) 0.056(5) Uiso d D 1 . .
H H8A 0.789(3) 1.0632(15) 0.9127(13) 0.056(5) Uiso d D 1 . .
H H9A 0.430(3) 1.0771(13) 0.9721(12) 0.035(4) Uiso d D 1 . .
H H10B 0.069(3) 0.1294(14) 0.8674(12) 0.047(4) Uiso d D 1 . .
H H11A 0.157(3) 0.1295(14) 0.7106(12) 0.044(4) Uiso d D 1 . .
H H11B 0.265(3) 0.0912(13) 0.7531(12) 0.044(4) Uiso d D 1 . .
H H7 0.254(3) 0.9294(13) 0.4445(11) 0.035(4) Uiso d D 1 . .
H H10C 0.126(3) 0.1179(14) 0.9378(12) 0.047(4) Uiso d D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
C11 As C21 . . 112.01(6) ?
C11 As C51 . . 111.91(6) ?
C21 As C51 . . 107.22(7) ?
C11 As C41 . . 105.75(7) ?
C21 As C41 . . 110.79(6) ?
C51 As C41 . . 109.18(6) ?
O5 Co1 O3 1 1 89.83(5) ?
O5 Co1 O3 . 1 89.83(5) ?
O5 Co1 O3 1 . 89.83(5) ?
O5 Co1 O3 . . 89.83(5) ?
O5 Co1 O7 1 1 93.60(5) ?
O5 Co1 O7 . 1 93.60(5) ?
O3 Co1 O7 1 1 92.04(5) ?
O3 Co1 O7 . 1 92.04(5) ?
O5 Co1 O7 1 . 93.60(5) ?
O5 Co1 O7 . . 93.60(5) ?
O3 Co1 O7 1 . 92.04(5) ?
O3 Co1 O7 . . 92.04(5) ?
O7 Co1 O7 1 . 0.00(5) ?
O5 Co1 O7 1 2_676 175.18(4) ?
O5 Co1 O7 . 2_676 175.18(4) ?
O3 Co1 O7 1 2_676 93.03(5) ?
O3 Co1 O7 . 2_676 93.03(5) ?
O7 Co1 O7 1 2_676 82.43(5) ?
O7 Co1 O7 . 2_676 82.43(5) ?
O5 Co1 O1 1 . 89.72(5) ?
O5 Co1 O1 . . 89.72(5) ?
O3 Co1 O1 1 . 172.72(4) ?
O3 Co1 O1 . . 172.72(4) ?
O7 Co1 O1 1 . 95.25(6) ?
O7 Co1 O1 . . 95.25(6) ?
O7 Co1 O1 2_676 . 87.93(4) ?
O5 Co1 N1 1 . 88.78(5) ?
O5 Co1 N1 . . 88.78(5) ?
O3 Co1 N1 1 . 87.07(6) ?
O3 Co1 N1 . . 87.07(6) ?
O7 Co1 N1 1 . 177.45(4) ?
O7 Co1 N1 . . 177.45(4) ?
O7 Co1 N1 2_676 . 95.23(5) ?
O1 Co1 N1 . . 85.65(6) ?
O5 Co1 Co1 1 2_676 134.86(4) ?
O5 Co1 Co1 . 2_676 134.86(4) ?
O3 Co1 Co1 1 2_676 93.37(3) ?
O3 Co1 Co1 . 2_676 93.37(3) ?
O7 Co1 Co1 1 2_676 41.32(3) ?
O7 Co1 Co1 . 2_676 41.32(3) ?
O7 Co1 Co1 2_676 2_676 41.11(4) ?
O1 Co1 Co1 . 2_676 92.10(3) ?
N1 Co1 Co1 . 2_676 136.33(3) ?
C5 O5 Co1 . . 115.09(9) ?
C3 O3 Co1 . . 113.20(9) ?
Co1 O7 Co1 . 2_676 97.57(5) ?
Co1 O7 H7 . . 108.2(13) ?
Co1 O7 H7 2_676 . 117.9(13) ?
C26 C25 C24 . . 120.49(15) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C23 C22 C21 . . 119.29(14) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C23 C24 C25 . . 119.74(14) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C4 N1 C6 . . 112.32(10) ?
C4 N1 C2 . . 115.56(11) ?
C6 N1 C2 . . 111.17(10) ?
C4 N1 Co1 . . 106.22(8) ?
C6 N1 Co1 . . 107.09(8) ?
C2 N1 Co1 . . 103.62(9) ?
C43 C44 C45 . . 120.61(15) ?
C43 C44 H44 . . 119.7 ?
C45 C44 H44 . . 119.7 ?
C53 C54 C55 . . 119.99(14) ?
C53 C54 H4 . . 120.0 ?
C55 C54 H4 . . 120.0 ?
C14 C13 C12 . . 120.32(13) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C12 C11 C16 . . 121.26(13) ?
C12 C11 As . . 120.89(11) ?
C16 C11 As . . 117.79(10) ?
C15 C16 C11 . . 119.81(13) ?
C15 C16 H36 . . 120.1 ?
C11 C16 H36 . . 120.1 ?
C13 C12 C11 . . 118.38(13) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
O4 C3 O3 1 . 122.95(13) ?
O4 C3 O3 . . 122.95(13) ?
O4 C3 O3 1 1 122.95(13) ?
O4 C3 O3 . 1 122.95(13) ?
O4 C3 C4 1 . 120.09(12) ?
O4 C3 C4 . . 120.09(12) ?
O3 C3 C4 . . 116.94(12) ?
O3 C3 C4 1 . 116.94(12) ?
C56 C55 C54 . . 119.66(15) ?
C56 C55 H5 . . 120.2 ?
C54 C55 H5 . . 120.2 ?
N1 C6 C5 . . 112.41(11) ?
N1 C6 H6B . . 109.1 ?
C5 C6 H6B . . 109.1 ?
N1 C6 H6A . . 109.1 ?
C5 C6 H6A . . 109.1 ?
H6B C6 H6A . . 107.9 ?
C24 C23 C22 . . 120.60(14) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
O6 C5 O5 1 . 125.03(13) ?
O6 C5 O5 . . 125.03(13) ?
O6 C5 O5 1 1 125.03(13) ?
O6 C5 O5 . 1 125.03(13) ?
O6 C5 C6 1 . 119.13(12) ?
O6 C5 C6 . . 119.13(12) ?
O5 C5 C6 . . 115.82(12) ?
O5 C5 C6 1 . 115.82(12) ?
N1 C4 C3 . . 109.35(11) ?
N1 C4 H4B . . 109.8 ?
C3 C4 H4B . . 109.8 ?
N1 C4 H4A . . 109.8 ?
C3 C4 H4A . . 109.8 ?
H4B C4 H4A . . 108.3 ?
C56 C51 C52 . . 121.13(13) ?
C56 C51 As . . 118.76(10) ?
C52 C51 As . . 120.06(11) ?
C22 C21 C26 . . 120.58(14) ?
C22 C21 As . . 121.78(11) ?
C26 C21 As . . 117.57(11) ?
C41 C46 C45 . . 119.64(14) ?
C41 C46 H46 . . 120.2 ?
C45 C46 H46 . . 120.2 ?
C13 C14 C15 . . 121.14(13) ?
C13 C14 H14 . . 119.4 ?
C15 C14 H14 . . 119.4 ?
C54 C53 C52 . . 121.04(14) ?
C54 C53 H3 . . 119.5 ?
C52 C53 H3 . . 119.5 ?
C44 C45 C46 . . 119.77(16) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C16 C15 C14 . . 119.09(14) ?
C16 C15 H15 . . 120.5 ?
C14 C15 H15 . . 120.5 ?
C53 C52 C51 . . 118.51(15) ?
C53 C52 H2 . . 120.7 ?
C51 C52 H2 . . 120.7 ?
C55 C56 C51 . . 119.68(13) ?
C55 C56 H21 . . 120.2 ?
C51 C56 H21 . . 120.2 ?
C46 C41 C42 . . 120.64(14) ?
C46 C41 As . . 117.79(11) ?
C42 C41 As . . 121.54(12) ?
C41 C42 C43 . . 118.91(16) ?
C41 C42 H42 . . 120.5 ?
C43 C42 H42 . . 120.5 ?
C25 C26 C21 . . 119.29(14) ?
C25 C26 H27 . . 120.4 ?
C21 C26 H27 . . 120.4 ?
C44 C43 C42 . . 120.42(15) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C1 O1 Co1 . . 111.85(10) ?
O2 C1 O1 1 . 123.92(14) ?
O2 C1 O1 . . 123.92(14) ?
O2 C1 C2 1 . 119.79(12) ?
O2 C1 C2 . . 119.79(12) ?
O1 C1 C2 . . 116.28(12) ?
N1 C2 C1 . . 108.05(11) ?
N1 C2 H2A . . 110.1 ?
C1 C2 H2A . . 110.1 ?
N1 C2 H2B . . 110.1 ?
C1 C2 H2B . . 110.1 ?
H2A C2 H2B . . 108.4 ?
H8B O8 H8A . . 107(2) ?
H11A O11 H11B . . 108(2) ?
H9B O9 H9A . . 112(2) ?
H10B O10 H10C . . 107(2) ?
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
As C11 . 1.9049(15) ?
As C21 . 1.9102(15) ?
As C51 . 1.9145(15) ?
As C41 . 1.9134(15) ?
Co1 O5 1 1.8806(11) ?
Co1 O1 . 1.9027(11) y
Co1 O3 . 1.8903(11) y
Co1 O5 . 1.8806(11) y
Co1 O3 1 1.8903(11) ?
Co1 O7 1 1.8915(11) ?
Co1 O7 . 1.8915(11) y
Co1 O7 2_676 1.8994(11) y
Co1 N1 . 1.9312(13) y
Co1 Co1 2_676 2.8516(10) ?
O5 C5 . 1.2855(17) ?
O6 C5 . 1.2295(16) ?
O3 C3 . 1.2816(18) ?
O7 Co1 2_676 1.8994(11) ?
O7 H7 . 0.765(18) ?
C25 C26 . 1.377(2) ?
C25 C24 . 1.388(2) ?
C25 H25 . 0.9300 ?
C22 C23 . 1.381(2) ?
C22 C21 . 1.388(2) ?
C22 H22 . 0.9300 ?
C24 C23 . 1.382(2) ?
C24 H24 . 0.9300 ?
N1 C4 . 1.4956(19) ?
N1 C6 . 1.4943(17) ?
N1 C2 . 1.4941(17) ?
C44 C43 . 1.375(3) ?
C44 C45 . 1.375(2) ?
C44 H44 . 0.9300 ?
C54 C53 . 1.376(2) ?
C54 C55 . 1.403(2) ?
C54 H4 . 0.9300 ?
C13 C14 . 1.379(2) ?
C13 C12 . 1.391(2) ?
C13 H13 . 0.9300 ?
C11 C12 . 1.3906(19) ?
C11 C16 . 1.390(2) ?
C16 C15 . 1.383(2) ?
C16 H36 . 0.9300 ?
C12 H12 . 0.9300 ?
C3 O4 1 1.2396(18) ?
C3 O4 . 1.2396(18) ?
C3 O3 1 1.2816(18) ?
C3 C4 . 1.5288(19) ?
C55 C56 . 1.387(2) ?
C55 H5 . 0.9300 ?
C6 C5 . 1.520(2) ?
C6 H6B . 0.9700 ?
C6 H6A . 0.9700 ?
C23 H23 . 0.9300 ?
C5 O6 1 1.2295(16) ?
C5 O5 1 1.2855(17) ?
C4 H4B . 0.9700 ?
C4 H4A . 0.9700 ?
C51 C56 . 1.391(2) ?
C51 C52 . 1.3916(19) ?
C21 C26 . 1.394(2) ?
C46 C41 . 1.389(2) ?
C46 C45 . 1.387(2) ?
C46 H46 . 0.9300 ?
C14 C15 . 1.3881(19) ?
C14 H14 . 0.9300 ?
C53 C52 . 1.396(2) ?
C53 H3 . 0.9300 ?
C45 H45 . 0.9300 ?
C15 H15 . 0.9300 ?
C52 H2 . 0.9300 ?
C56 H21 . 0.9300 ?
C41 C42 . 1.383(2) ?
C42 C43 . 1.392(2) ?
C42 H42 . 0.9300 ?
C26 H27 . 0.9300 ?
C43 H43 . 0.9300 ?
O1 C1 . 1.2799(16) ?
O2 C1 . 1.2415(17) ?
C1 O2 1 1.2415(17) ?
C1 C2 . 1.528(2) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
O8 H8B . 0.780(19) ?
O8 H8A . 0.82(2) ?
O11 H11A . 0.758(17) ?
O11 H11B . 0.886(19) ?
O9 H9B . 0.82(2) ?
O9 H9A . 0.800(19) ?
O10 H10B . 0.762(18) ?
O10 H10C . 0.822(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4A O4 2_776 0.97 2.49 3.239(2) 133.6 y
C13 H13 O6 2_666 0.93 2.39 3.1207(19) 135.4 y
C14 H14 O6 1_655 0.93 2.55 3.146(3) 122.6 y
C15 H15 O5 1_655 0.93 2.58 3.313(3) 135.9 y
C23 H23 O7 1 0.93 2.56 3.4034(19) 150.2 y
C52 H2 O9 1_544 0.93 2.53 3.386(2) 152.6 y
O7 H7 O4 1_455 0.765(18) 2.003(18) 2.740(2) 161.7(18) y
O8 H8A O10 1_665 0.82(2) 1.94(2) 2.758(2) 178(2) y
O8 H8B O2 1 0.780(19) 1.960(19) 2.7329(17) 171(2) y
O9 H9A O8 1 0.800(19) 2.254(19) 3.045(2) 170.0(17) y
O9 H9B O8 2_677 0.82(2) 1.92(2) 2.7290(19) 169(3) y
O10 H10B O11 1 0.762(18) 2.090(18) 2.8483(18) 174(2) y
O10 H10C O9 1_545 0.822(18) 1.952(19) 2.771(2) 175(2) y
O11 H11A O4 2_666 0.758(17) 2.218(17) 2.9542(16) 164(2) y
O11 H11B O2 1_545 0.886(19) 2.024(19) 2.905(2) 172.1(17) y
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
O3 Co1 O5 C5 1 . . . 88.39(10) ?
O3 Co1 O5 C5 . . . . 88.39(10) ?
O7 Co1 O5 C5 1 . . . -179.58(10) ?
O7 Co1 O5 C5 . . . . -179.58(10) ?
O1 Co1 O5 C5 . . . . -84.34(10) ?
N1 Co1 O5 C5 . . . . 1.32(10) ?
Co1 Co1 O5 C5 2_676 . . . -177.02(8) ?
O5 Co1 O3 C3 1 . . . -107.97(9) ?
O5 Co1 O3 C3 . . . . -107.97(9) ?
O7 Co1 O3 C3 1 . . . 158.44(9) ?
O7 Co1 O3 C3 . . . . 158.44(9) ?
O7 Co1 O3 C3 2_676 . . . 75.91(9) ?
N1 Co1 O3 C3 . . . . -19.18(9) ?
Co1 Co1 O3 C3 2_676 . . . 117.09(8) ?
O5 Co1 O7 Co1 1 . . 2_676 177.26(4) ?
O5 Co1 O7 Co1 . . . 2_676 177.26(4) ?
O3 Co1 O7 Co1 1 . . 2_676 -92.78(5) ?
O3 Co1 O7 Co1 . . . 2_676 -92.78(5) ?
O1 Co1 O7 Co1 . . . 2_676 87.20(5) ?
O5 Co1 N1 C4 1 . . . 114.14(8) ?
O5 Co1 N1 C4 . . . . 114.14(8) ?
O3 Co1 N1 C4 1 . . . 24.25(8) ?
O3 Co1 N1 C4 . . . . 24.25(8) ?
O7 Co1 N1 C4 2_676 . . . -68.53(8) ?
O1 Co1 N1 C4 . . . . -156.04(8) ?
Co1 Co1 N1 C4 2_676 . . . -67.56(9) ?
O5 Co1 N1 C6 1 . . . -6.07(8) ?
O5 Co1 N1 C6 . . . . -6.07(8) ?
O3 Co1 N1 C6 1 . . . -95.97(9) ?
O3 Co1 N1 C6 . . . . -95.97(9) ?
O7 Co1 N1 C6 2_676 . . . 171.26(8) ?
O1 Co1 N1 C6 . . . . 83.74(9) ?
Co1 Co1 N1 C6 2_676 . . . 172.23(7) ?
O5 Co1 N1 C2 1 . . . -123.66(9) ?
O5 Co1 N1 C2 . . . . -123.66(9) ?
O3 Co1 N1 C2 1 . . . 146.44(8) ?
O3 Co1 N1 C2 . . . . 146.44(8) ?
O7 Co1 N1 C2 2_676 . . . 53.67(9) ?
O1 Co1 N1 C2 . . . . -33.85(8) ?
Co1 Co1 N1 C2 2_676 . . . 54.64(10) ?
C21 As C11 C12 . . . . 119.23(12) ?
C51 As C11 C12 . . . . -1.21(14) ?
C41 As C11 C12 . . . . -119.99(12) ?
C21 As C11 C16 . . . . -63.40(13) ?
C51 As C11 C16 . . . . 176.16(11) ?
C41 As C11 C16 . . . . 57.38(13) ?
As C11 C16 C15 . . . . -177.37(11) ?
As C11 C12 C13 . . . . 177.29(10) ?
Co1 O3 C3 O4 . . . 1 -170.26(10) ?
Co1 O3 C3 O4 . . . . -170.26(10) ?
Co1 O3 C3 C4 . . . . 8.08(14) ?
C53 C54 C55 C56 . . . . 0.3(2) ?
C4 N1 C6 C5 . . . . -106.93(13) ?
C2 N1 C6 C5 . . . . 121.84(13) ?
Co1 N1 C6 C5 . . . . 9.30(13) ?
C25 C24 C23 C22 . . . . 0.1(2) ?
C21 C22 C23 C24 . . . . -0.6(2) ?
Co1 O5 C5 O6 . . . 1 -177.51(11) ?
Co1 O5 C5 O6 . . . . -177.51(11) ?
Co1 O5 C5 C6 . . . . 4.07(15) ?
N1 C6 C5 O6 . . . 1 172.29(12) ?
N1 C6 C5 O6 . . . . 172.29(12) ?
N1 C6 C5 O5 . . . . -9.19(18) ?
N1 C6 C5 O5 . . . 1 -9.19(18) ?
C6 N1 C4 C3 . . . . 91.91(12) ?
C2 N1 C4 C3 . . . . -139.11(11) ?
Co1 N1 C4 C3 . . . . -24.85(12) ?
O4 C3 C4 N1 1 . . . -169.55(11) ?
O4 C3 C4 N1 . . . . -169.55(11) ?
O3 C3 C4 N1 . . . . 12.06(16) ?
O3 C3 C4 N1 1 . . . 12.06(16) ?
C11 As C51 C56 . . . . 72.54(12) ?
C21 As C51 C56 . . . . -50.66(12) ?
C41 As C51 C56 . . . . -170.74(11) ?
C11 As C51 C52 . . . . -110.07(12) ?
C21 As C51 C52 . . . . 126.73(11) ?
C41 As C51 C52 . . . . 6.65(13) ?
C23 C22 C21 C26 . . . . 0.2(2) ?
C23 C22 C21 As . . . . -176.62(11) ?
C11 As C21 C22 . . . . 3.51(14) ?
C51 As C21 C22 . . . . 126.65(12) ?
C41 As C21 C22 . . . . -114.30(12) ?
C11 As C21 C26 . . . . -173.39(11) ?
C51 As C21 C26 . . . . -50.25(13) ?
C41 As C21 C26 . . . . 68.80(13) ?
C55 C54 C53 C52 . . . . -0.2(2) ?
C43 C44 C45 C46 . . . . 0.7(2) ?
C41 C46 C45 C44 . . . . 0.1(2) ?
C56 C51 C52 C53 . . . . 0.2(2) ?
As C51 C52 C53 . . . . -177.17(11) ?
C54 C55 C56 C51 . . . . -0.1(2) ?
C52 C51 C56 C55 . . . . -0.1(2) ?
As C51 C56 C55 . . . . 177.30(10) ?
C45 C46 C41 C42 . . . . -0.7(2) ?
C45 C46 C41 As . . . . 177.33(11) ?
C11 As C41 C46 . . . . 39.24(12) ?
C21 As C41 C46 . . . . 160.81(11) ?
C51 As C41 C46 . . . . -81.33(12) ?
C11 As C41 C42 . . . . -142.74(12) ?
C21 As C41 C42 . . . . -21.17(13) ?
C51 As C41 C42 . . . . 96.69(13) ?
C46 C41 C42 C43 . . . . 0.6(2) ?
As C41 C42 C43 . . . . -177.37(12) ?
C24 C25 C26 C21 . . . . -1.4(2) ?
C22 C21 C26 C25 . . . . 0.8(2) ?
As C21 C26 C25 . . . . 177.78(11) ?
C45 C44 C43 C42 . . . . -0.8(2) ?
C41 C42 C43 C44 . . . . 0.1(2) ?
O5 Co1 O1 C1 1 . . . 114.55(9) ?
O5 Co1 O1 C1 . . . . 114.55(9) ?
O7 Co1 O1 C1 1 . . . -151.86(9) ?
O7 Co1 O1 C1 . . . . -151.86(9) ?
O7 Co1 O1 C1 2_676 . . . -69.66(9) ?
N1 Co1 O1 C1 . . . . 25.75(9) ?
Co1 Co1 O1 C1 2_676 . . . -110.57(8) ?
Co1 O1 C1 O2 . . . 1 169.64(11) ?
Co1 O1 C1 O2 . . . . 169.64(11) ?
Co1 O1 C1 C2 . . . . -9.27(14) ?
C4 N1 C2 C1 . . . . 151.43(11) ?
C6 N1 C2 C1 . . . . -79.03(13) ?
Co1 N1 C2 C1 . . . . 35.68(12) ?
O2 C1 C2 N1 1 . . . 162.19(12) ?
O2 C1 C2 N1 . . . . 162.19(12) ?
O1 C1 C2 N1 . . . . -18.86(16) ?
