#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321254.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_4321254
loop_
_publ_author_name
'Deborah L. Bond'
'David L. Clark'
'Robert J. Donohoe'
'John C. Gordon'
'Pamela L. Gordon'
'D. Webster Keogh'
'Brian L. Scott'
'C. Drew Tait'
'John G. Watkin'
_publ_section_title
;
 A New Structural Class of Lanthanide Carbonates: Synthesis, Properties,
 and X-ray Structure of the One-Dimensional Chain Complex
 [Co(NH₃)₆]₆[K₂(H₂O)₁₀][Nd₂(CO₃)₈]₂^.^20H₂O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3934
_journal_page_last               3937
_journal_paper_doi               10.1021/ic0001255
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C16 H168 Co6 K2 N36 Nd4 O78'
_chemical_formula_weight         3123.0
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.952(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2320(5)
_cell_length_b                   15.5731(7)
_cell_length_c                   26.015(1)
_cell_measurement_temperature    203(2)
_cell_volume                     5360.0(4)
_computing_cell_refinement       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_collection       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_reduction        'XSCANS 2.10b (Siemens, 1994)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'ω and φ 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9609
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    3.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (Walker and Stuart, 1994)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square rod'
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                6799
_reflns_number_total             9609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0001255.cif
_cod_data_source_block           ccd210d
_cod_original_cell_volume        5360.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4321254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
K1 K 0.9744(3) 1.62110(16) -0.03684(10) 0.0707(9) Uani 0.88 1 d P . .
Co5 Co 1.0000 1.5000 0.0000 0.124(5) Uani 0.25 2 d SPD . .
Nd1 Nd 0.26247(3) 0.98205(2) 0.170931(13) 0.01184(10) Uani 1 1 d . . .
Nd2 Nd -0.23961(3) 0.98499(2) 0.168468(13) 0.01177(10) Uani 1 1 d . . .
Co1 Co -0.49885(7) 1.16624(6) 0.30948(4) 0.0193(2) Uani 1 1 d . . .
Co2 Co -0.01742(7) 0.73292(5) 0.25601(3) 0.0146(2) Uani 1 1 d . . .
Co3 Co 0.5000 0.0000 0.0000 0.0131(3) Uani 1 2 d S . .
Co4 Co 0.0000 0.5000 0.5000 0.0145(3) Uani 1 2 d S . .
O1 O 0.0925(3) 0.9223(3) 0.19370(18) 0.0207(11) Uani 1 1 d . . .
O2 O 0.0900(3) 1.0370(3) 0.14607(18) 0.0186(11) Uani 1 1 d . . .
O3 O -0.0556(4) 0.9765(3) 0.1689(2) 0.0276(12) Uani 1 1 d . . .
O4 O -0.4154(3) 0.9490(3) 0.13470(17) 0.0197(11) Uani 1 1 d . . .
O5 O -0.4049(4) 1.0304(3) 0.20240(19) 0.0267(12) Uani 1 1 d . . .
O6 O 0.4436(4) 0.9878(3) 0.1735(2) 0.0255(12) Uani 1 1 d . . .
O7 O 0.2182(4) 0.8964(3) 0.09241(17) 0.0205(11) Uani 1 1 d . . .
O8 O 0.2960(4) 0.8262(3) 0.15472(18) 0.0221(11) Uani 1 1 d . . .
O9 O 0.2450(4) 0.7551(3) 0.08475(18) 0.0265(12) Uani 1 1 d . . .
O10 O 0.2995(4) 1.0705(3) 0.09132(17) 0.0220(11) Uani 1 1 d . . .
O11 O 0.2749(4) 1.1410(3) 0.16372(18) 0.0206(11) Uani 1 1 d . . .
O12 O 0.2877(5) 1.2134(3) 0.0908(2) 0.0476(17) Uani 1 1 d . . .
O13 O 0.2828(4) 0.9102(3) 0.25843(18) 0.0260(12) Uani 1 1 d . . .
O14 O 0.2440(4) 1.0476(3) 0.25696(17) 0.0213(11) Uani 1 1 d . . .
O15 O 0.2463(5) 0.9774(3) 0.33155(19) 0.0369(15) Uani 1 1 d . . .
O16 O -0.2456(4) 0.8221(3) 0.16043(17) 0.0211(11) Uani 1 1 d . . .
O17 O -0.2039(3) 0.8968(3) 0.09168(17) 0.0185(11) Uani 1 1 d . . .
O18 O -0.2217(4) 0.7543(3) 0.08553(18) 0.0241(12) Uani 1 1 d . . .
O19 O -0.2531(4) 1.0737(3) 0.08753(18) 0.0254(12) Uani 1 1 d . . .
O20 O -0.2131(4) 1.1440(3) 0.15710(18) 0.0309(13) Uani 1 1 d . . .
O21 O -0.2204(6) 1.2141(4) 0.0842(2) 0.068(2) Uani 1 1 d . . .
O22 O -0.2324(4) 0.9162(3) 0.25585(17) 0.0205(11) Uani 1 1 d . . .
O23 O -0.1979(4) 1.0545(3) 0.25370(17) 0.0199(11) Uani 1 1 d . . .
O24 O -0.2098(6) 0.9885(3) 0.3289(2) 0.0474(18) Uani 1 1 d . . .
O1W O 0.8497(4) 1.6657(3) -0.1230(2) 0.0401(14) Uani 1 1 d . . .
O2W O 0.8539(5) 1.7847(4) -0.0110(2) 0.0501(17) Uani 1 1 d . . .
O3W O 1.1240(4) 1.6447(3) -0.1259(2) 0.0440(16) Uani 1 1 d . . .
O4W O 1.1045(5) 1.7494(4) 0.0036(3) 0.058(2) Uani 1 1 d . . .
O5W O 1.0092(6) 1.5560(6) 0.0617(3) 0.081(3) Uani 0.88 1 d P . .
O6W O 0.851(3) 1.490(4) 0.011(3) 0.09(2) Uiso 0.13 1 d PD . .
O7W O -0.1315(4) 1.1438(3) 0.3598(2) 0.0380(14) Uani 1 1 d . . .
O8W O 0.3645(5) 0.7820(4) 0.3161(2) 0.0478(16) Uani 1 1 d . . .
O9W O -0.4171(4) 0.7543(3) 0.0471(2) 0.0427(15) Uani 1 1 d . . .
O10W O 0.3583(5) 0.7582(4) -0.0048(2) 0.0531(18) Uani 1 1 d . . .
O11W O -0.3993(5) 0.8409(4) 0.2925(3) 0.075(2) Uani 1 1 d . . .
O12W O -0.3469(6) 0.9975(5) 0.4037(4) 0.089(3) Uani 1 1 d . . .
O13W O 0.1332(4) 1.1097(3) 0.3697(2) 0.0335(13) Uani 1 1 d . . .
O14W O 0.3840(7) 1.0224(6) 0.4207(5) 0.142(5) Uani 1 1 d . . .
O15W O 0.4137(10) 1.3135(11) 0.0517(6) 0.224(7) Uani 1 1 d . . .
O16W O -0.500(2) 0.8538(15) 0.3826(6) 0.196(15) Uani 0.50 1 d P . .
O17W O 0.448(2) 0.8991(18) 0.4862(10) 0.25(2) Uani 0.50 1 d P . .
N1 N -0.5503(5) 1.1626(4) 0.2389(2) 0.0290(16) Uani 1 1 d . . .
H1A H -0.5547 1.2157 0.2265 0.044 Uiso 1 1 calc R . .
H1B H -0.6112 1.1384 0.2382 0.044 Uiso 1 1 calc R . .
H1C H -0.5085 1.1319 0.2197 0.044 Uiso 1 1 calc R . .
N2 N -0.4434(5) 1.1695(4) 0.3800(2) 0.0312(16) Uani 1 1 d . . .
H2A H -0.3898 1.2040 0.3811 0.047 Uiso 1 1 calc R . .
H2B H -0.4251 1.1168 0.3895 0.047 Uiso 1 1 calc R . .
H2C H -0.4902 1.1892 0.4011 0.047 Uiso 1 1 calc R . .
N3 N -0.6357(4) 1.1546(4) 0.3357(2) 0.0312(16) Uani 1 1 d . . .
H3A H -0.6632 1.2064 0.3392 0.047 Uiso 1 1 calc R . .
H3B H -0.6333 1.1285 0.3662 0.047 Uiso 1 1 calc R . .
H3C H -0.6730 1.1236 0.3138 0.047 Uiso 1 1 calc R . .
N4 N -0.3632(4) 1.1816(4) 0.2827(2) 0.0229(14) Uani 1 1 d . . .
H4A H -0.3673 1.2032 0.2511 0.034 Uiso 1 1 calc R . .
H4B H -0.3317 1.1311 0.2818 0.034 Uiso 1 1 calc R . .
H4C H -0.3285 1.2175 0.3030 0.034 Uiso 1 1 calc R . .
N5 N -0.4862(5) 1.0401(4) 0.3066(3) 0.0318(16) Uani 1 1 d . . .
H5A H -0.4595 1.0249 0.2768 0.048 Uiso 1 1 calc R . .
H5B H -0.5470 1.0164 0.3094 0.048 Uiso 1 1 calc R . .
H5C H -0.4463 1.0222 0.3323 0.048 Uiso 1 1 calc R . .
N6 N -0.5087(4) 1.2911(4) 0.3113(2) 0.0267(15) Uani 1 1 d . . .
H6A H -0.5216 1.3108 0.2797 0.040 Uiso 1 1 calc R . .
H6B H -0.4505 1.3131 0.3229 0.040 Uiso 1 1 calc R . .
H6C H -0.5583 1.3065 0.3320 0.040 Uiso 1 1 calc R . .
N7 N -0.1646(4) 0.7302(3) 0.2581(2) 0.0214(13) Uani 1 1 d . . .
H7A H -0.1840 0.7192 0.2901 0.032 Uiso 1 1 calc R . .
H7B H -0.1879 0.6893 0.2371 0.032 Uiso 1 1 calc R . .
H7C H -0.1892 0.7808 0.2481 0.032 Uiso 1 1 calc R . .
N8 N -0.0096(4) 0.7014(3) 0.3280(2) 0.0190(13) Uani 1 1 d . . .
H8A H 0.0549 0.6987 0.3381 0.028 Uiso 1 1 calc R . .
H8B H -0.0386 0.6504 0.3323 0.028 Uiso 1 1 calc R . .
H8C H -0.0416 0.7406 0.3466 0.028 Uiso 1 1 calc R . .
N9 N -0.0146(4) 0.8527(3) 0.2775(2) 0.0203(14) Uani 1 1 d . . .
H9A H -0.0775 0.8710 0.2822 0.030 Uiso 1 1 calc R . .
H9B H 0.0144 0.8843 0.2534 0.030 Uiso 1 1 calc R . .
H9C H 0.0206 0.8574 0.3068 0.030 Uiso 1 1 calc R . .
N10 N 0.1291(4) 0.7367(3) 0.2513(2) 0.0204(13) Uani 1 1 d . . .
H10A H 0.1491 0.7909 0.2478 0.031 Uiso 1 1 calc R . .
H10B H 0.1484 0.7063 0.2242 0.031 Uiso 1 1 calc R . .
H10C H 0.1568 0.7146 0.2797 0.031 Uiso 1 1 calc R . .
N11 N -0.0168(4) 0.6116(3) 0.2354(2) 0.0184(13) Uani 1 1 d . . .
H11A H 0.0410 0.5874 0.2456 0.028 Uiso 1 1 calc R . .
H11B H -0.0230 0.6079 0.2014 0.028 Uiso 1 1 calc R . .
H11C H -0.0683 0.5846 0.2499 0.028 Uiso 1 1 calc R . .
N12 N -0.0248(4) 0.7675(3) 0.1839(2) 0.0206(13) Uani 1 1 d . . .
H12A H -0.0892 0.7734 0.1742 0.031 Uiso 1 1 calc R . .
H12B H 0.0043 0.7276 0.1646 0.031 Uiso 1 1 calc R . .
H12C H 0.0072 0.8173 0.1800 0.031 Uiso 1 1 calc R . .
N13 N 0.5245(4) 0.0840(3) 0.0545(2) 0.0218(14) Uani 1 1 d . . .
H13A H 0.5766 0.0670 0.0740 0.033 Uiso 1 1 calc R . .
H13B H 0.4697 0.0885 0.0737 0.033 Uiso 1 1 calc R . .
H13C H 0.5384 0.1348 0.0406 0.033 Uiso 1 1 calc R . .
N14 N 0.6243(4) -0.0608(4) 0.0147(2) 0.0217(13) Uani 1 1 d . . .
H14A H 0.6610 -0.0313 0.0376 0.033 Uiso 1 1 calc R . .
H14B H 0.6590 -0.0668 -0.0141 0.033 Uiso 1 1 calc R . .
H14C H 0.6102 -0.1124 0.0275 0.033 Uiso 1 1 calc R . .
N15 N 0.4347(4) -0.0737(3) 0.0504(2) 0.0206(13) Uani 1 1 d . . .
H15A H 0.4280 -0.1264 0.0376 0.031 Uiso 1 1 calc R . .
H15B H 0.3740 -0.0526 0.0575 0.031 Uiso 1 1 calc R . .
H15C H 0.4724 -0.0755 0.0790 0.031 Uiso 1 1 calc R . .
N22 N -0.0030(4) 0.4091(3) 0.4473(2) 0.0178(13) Uani 1 1 d . . .
H22A H -0.0594 0.4137 0.4284 0.027 Uiso 1 1 calc R . .
H22B H -0.0012 0.3579 0.4626 0.027 Uiso 1 1 calc R . .
H22C H 0.0503 0.4146 0.4272 0.027 Uiso 1 1 calc R . .
N23 N -0.1469(4) 0.5087(4) 0.4962(2) 0.0230(14) Uani 1 1 d . . .
H23A H -0.1659 0.5601 0.5075 0.034 Uiso 1 1 calc R . .
H23B H -0.1740 0.4680 0.5157 0.034 Uiso 1 1 calc R . .
H23C H -0.1678 0.5019 0.4638 0.034 Uiso 1 1 calc R . .
N24 N 0.0056(5) 0.5894(4) 0.4476(2) 0.0285(15) Uani 1 1 d . . .
H24A H -0.0260 0.5714 0.4192 0.043 Uiso 1 1 calc R . .
H24B H 0.0699 0.6010 0.4407 0.043 Uiso 1 1 calc R . .
H24C H -0.0244 0.6366 0.4591 0.043 Uiso 1 1 calc R . .
C1 C 0.0405(5) 0.9789(4) 0.1695(2) 0.0137(14) Uani 1 1 d . . .
C2 C -0.4609(5) 0.9892(4) 0.1705(3) 0.0147(15) Uani 1 1 d . . .
C3 C 0.2525(5) 0.8252(4) 0.1105(2) 0.0149(14) Uani 1 1 d . . .
C4 C 0.2873(5) 1.1422(4) 0.1145(3) 0.0178(16) Uani 1 1 d . . .
C5 C 0.2575(6) 0.9767(4) 0.2830(3) 0.0200(16) Uani 1 1 d . . .
C6 C -0.2243(5) 0.8239(4) 0.1117(3) 0.0175(15) Uani 1 1 d . . .
C7 C -0.2291(5) 1.1452(4) 0.1090(3) 0.0182(16) Uani 1 1 d . . .
C8 C -0.2125(6) 0.9878(4) 0.2805(3) 0.0195(16) Uani 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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
Co5 K1 O5W 40.99(17) . . ?
Co5 K1 O4W 111.41(17) . . ?
O5W K1 O4W 79.9(2) . . ?
Co5 K1 O5W 40.04(18) . 3_785 ?
O5W K1 O5W 81.0(2) . 3_785 ?
O4W K1 O5W 136.2(2) . 3_785 ?
Co5 K1 O1W 130.77(16) . . ?
O5W K1 O1W 153.8(2) . . ?
O4W K1 O1W 117.49(19) . . ?
O5W K1 O1W 95.9(2) 3_785 . ?
Co5 K1 O6W 43.4(10) . . ?
O5W K1 O6W 55.5(13) . . ?
O4W K1 O6W 132.7(13) . . ?
O5W K1 O6W 57.4(12) 3_785 . ?
O1W K1 O6W 100.9(12) . . ?
Co5 K1 O6W 42.8(11) . 3_785 ?
O5W K1 O6W 57.5(13) . 3_785 ?
O4W K1 O6W 82.0(12) . 3_785 ?
O5W K1 O6W 54.6(12) 3_785 3_785 ?
O1W K1 O6W 139.6(13) . 3_785 ?
O6W K1 O6W 86.1(12) . 3_785 ?
Co5 K1 O2W 135.13(17) . . ?
O5W K1 O2W 100.3(2) . . ?
O4W K1 O2W 69.46(18) . . ?
O5W K1 O2W 153.2(2) 3_785 . ?
O1W K1 O2W 71.05(16) . . ?
O6W K1 O2W 101.1(11) . . ?
O6W K1 O2W 147.1(13) 3_785 . ?
Co5 K1 O3W 109.96(16) . . ?
O5W K1 O3W 129.3(2) . . ?
O4W K1 O3W 78.6(2) . . ?
O5W K1 O3W 83.8(2) 3_785 . ?
O1W K1 O3W 75.59(17) . . ?
O6W K1 O3W 140.8(13) . . ?
O6W K1 O3W 74.3(12) 3_785 . ?
O2W K1 O3W 113.86(17) . . ?
Co5 K1 K1 0.00(10) . 3_785 ?
O5W K1 K1 40.99(17) . 3_785 ?
O4W K1 K1 111.41(17) . 3_785 ?
O5W K1 K1 40.04(18) 3_785 3_785 ?
O1W K1 K1 130.77(16) . 3_785 ?
O6W K1 K1 43.4(10) . 3_785 ?
O6W K1 K1 42.8(11) 3_785 3_785 ?
O2W K1 K1 135.13(17) . 3_785 ?
O3W K1 K1 109.96(16) . 3_785 ?
O5W Co5 O5W 180.0(2) . 3_785 ?
O5W Co5 O6W 92(2) . 3_785 ?
O5W Co5 O6W 88(2) 3_785 3_785 ?
O5W Co5 O6W 88(2) . . ?
O5W Co5 O6W 92(2) 3_785 . ?
O6W Co5 O6W 180(4) 3_785 . ?
O5W Co5 K1 91.1(3) . 3_785 ?
O5W Co5 K1 88.9(3) 3_785 3_785 ?
O6W Co5 K1 89.4(18) 3_785 3_785 ?
O6W Co5 K1 90.6(18) . 3_785 ?
O5W Co5 K1 88.9(3) . . ?
O5W Co5 K1 91.1(3) 3_785 . ?
O6W Co5 K1 90.6(18) 3_785 . ?
O6W Co5 K1 89.4(18) . . ?
K1 Co5 K1 180.00(13) 3_785 . ?
O6 Nd1 O14 94.21(17) . . ?
O6 Nd1 O11 84.14(15) . . ?
O14 Nd1 O11 70.48(15) . . ?
O6 Nd1 O7 105.24(16) . . ?
O14 Nd1 O7 158.89(16) . . ?
O11 Nd1 O7 118.94(15) . . ?
O6 Nd1 O8 82.01(16) . . ?
O14 Nd1 O8 124.89(15) . . ?
O11 Nd1 O8 159.95(17) . . ?
O7 Nd1 O8 52.08(14) . . ?
O6 Nd1 O2 153.87(15) . . ?
O14 Nd1 O2 89.40(15) . . ?
O11 Nd1 O2 72.71(14) . . ?
O7 Nd1 O2 76.81(15) . . ?
O8 Nd1 O2 116.70(15) . . ?
O6 Nd1 O1 154.81(15) . . ?
O14 Nd1 O1 80.63(16) . . ?
O11 Nd1 O1 116.52(15) . . ?
O7 Nd1 O1 78.27(16) . . ?
O8 Nd1 O1 80.95(16) . . ?
O2 Nd1 O1 51.25(14) . . ?
O6 Nd1 O10 78.24(16) . . ?
O14 Nd1 O10 122.47(15) . . ?
O11 Nd1 O10 52.10(15) . . ?
O7 Nd1 O10 70.68(15) . . ?
O8 Nd1 O10 110.53(15) . . ?
O2 Nd1 O10 78.03(15) . . ?
O1 Nd1 O10 125.31(15) . . ?
O6 Nd1 O13 84.30(17) . . ?
O14 Nd1 O13 51.94(15) . . ?
O11 Nd1 O13 119.89(15) . . ?
O7 Nd1 O13 121.04(15) . . ?
O8 Nd1 O13 73.04(15) . . ?
O2 Nd1 O13 117.51(16) . . ?
O1 Nd1 O13 73.06(15) . . ?
O10 Nd1 O13 161.33(16) . . ?
O6 Nd1 C3 94.75(18) . . ?
O14 Nd1 C3 146.21(16) . . ?
O11 Nd1 C3 142.91(17) . . ?
O7 Nd1 C3 26.11(15) . . ?
O8 Nd1 C3 25.99(15) . . ?
O2 Nd1 C3 96.53(17) . . ?
O1 Nd1 C3 77.50(17) . . ?
O10 Nd1 C3 91.27(16) . . ?
O13 Nd1 C3 96.75(16) . . ?
O6 Nd1 C4 82.02(18) . . ?
O14 Nd1 C4 96.70(17) . . ?
O11 Nd1 C4 26.22(16) . . ?
O7 Nd1 C4 94.10(17) . . ?
O8 Nd1 C4 136.26(18) . . ?
O2 Nd1 C4 71.85(17) . . ?
O1 Nd1 C4 122.96(17) . . ?
O10 Nd1 C4 26.00(17) . . ?
O13 Nd1 C4 144.58(17) . . ?
C3 Nd1 C4 116.79(19) . . ?
O6 Nd1 C5 90.71(19) . . ?
O14 Nd1 C5 26.41(16) . . ?
O11 Nd1 C5 96.10(16) . . ?
O7 Nd1 C5 142.35(16) . . ?
O8 Nd1 C5 98.48(17) . . ?
O2 Nd1 C5 103.39(18) . . ?
O1 Nd1 C5 73.68(17) . . ?
O10 Nd1 C5 146.86(16) . . ?
O13 Nd1 C5 25.62(16) . . ?
C3 Nd1 C5 120.98(18) . . ?
C4 Nd1 C5 122.16(18) . . ?
O3 Nd2 O5 154.41(16) . . ?
O3 Nd2 O17 76.69(16) . . ?
O5 Nd2 O17 128.90(15) . . ?
O3 Nd2 O22 87.13(17) . . ?
O5 Nd2 O22 79.62(16) . . ?
O17 Nd2 O22 119.22(14) . . ?
O3 Nd2 O20 84.98(17) . . ?
O5 Nd2 O20 83.48(17) . . ?
O17 Nd2 O20 114.95(15) . . ?
O22 Nd2 O20 121.46(15) . . ?
O3 Nd2 O23 79.32(16) . . ?
O5 Nd2 O23 75.26(15) . . ?
O17 Nd2 O23 154.93(15) . . ?
O22 Nd2 O23 51.89(14) . . ?
O20 Nd2 O23 69.66(15) . . ?
O3 Nd2 O19 95.18(17) . . ?
O5 Nd2 O19 95.19(17) . . ?
O17 Nd2 O19 69.05(14) . . ?
O22 Nd2 O19 171.74(15) . . ?
O20 Nd2 O19 51.07(15) . . ?
O23 Nd2 O19 120.71(14) . . ?
O3 Nd2 O4 154.16(16) . . ?
O5 Nd2 O4 51.38(15) . . ?
O17 Nd2 O4 77.54(15) . . ?
O22 Nd2 O4 103.89(15) . . ?
O20 Nd2 O4 107.77(16) . . ?
O23 Nd2 O4 125.89(15) . . ?
O19 Nd2 O4 77.29(16) . . ?
O3 Nd2 O16 88.65(15) . . ?
O5 Nd2 O16 106.72(16) . . ?
O17 Nd2 O16 52.20(14) . . ?
O22 Nd2 O16 69.53(14) . . ?
O20 Nd2 O16 166.85(16) . . ?
O23 Nd2 O16 120.40(14) . . ?
O19 Nd2 O16 118.39(14) . . ?
O4 Nd2 O16 74.00(15) . . ?
O3 Nd2 C6 83.03(18) . . ?
O5 Nd2 C6 119.67(17) . . ?
O17 Nd2 C6 25.80(16) . . ?
O22 Nd2 C6 95.11(16) . . ?
O20 Nd2 C6 140.75(18) . . ?
O23 Nd2 C6 142.92(16) . . ?
O19 Nd2 C6 93.05(16) . . ?
O4 Nd2 C6 72.89(17) . . ?
O16 Nd2 C6 26.46(16) . . ?
O3 Nd2 C2 177.80(17) . . ?
O5 Nd2 C2 25.59(16) . . ?
O17 Nd2 C2 103.36(17) . . ?
O22 Nd2 C2 90.95(17) . . ?
O20 Nd2 C2 96.95(18) . . ?
O23 Nd2 C2 100.33(17) . . ?
O19 Nd2 C2 86.87(17) . . ?
O4 Nd2 C2 25.82(16) . . ?
O16 Nd2 C2 89.67(16) . . ?
C6 Nd2 C2 96.08(18) . . ?
O3 Nd2 C8 83.71(19) . . ?
O5 Nd2 C8 74.65(19) . . ?
O17 Nd2 C8 142.06(16) . . ?
O22 Nd2 C8 26.48(15) . . ?
O20 Nd2 C8 94.98(16) . . ?
O23 Nd2 C8 25.47(16) . . ?
O19 Nd2 C8 145.85(16) . . ?
O4 Nd2 C8 116.38(18) . . ?
O16 Nd2 C8 95.74(16) . . ?
C6 Nd2 C8 120.50(18) . . ?
C2 Nd2 C8 95.0(2) . . ?
N1 Co1 N6 91.7(3) . . ?
N1 Co1 N4 88.6(3) . . ?
N6 Co1 N4 87.0(2) . . ?
N1 Co1 N3 90.9(3) . . ?
N6 Co1 N3 91.2(3) . . ?
N4 Co1 N3 178.2(3) . . ?
N1 Co1 N2 178.5(3) . . ?
N6 Co1 N2 88.6(3) . . ?
N4 Co1 N2 89.9(3) . . ?
N3 Co1 N2 90.6(3) . . ?
N1 Co1 N5 87.9(3) . . ?
N6 Co1 N5 178.7(3) . . ?
N4 Co1 N5 91.7(3) . . ?
N3 Co1 N5 90.0(3) . . ?
N2 Co1 N5 91.7(3) . . ?
N8 Co2 N10 91.8(2) . . ?
N8 Co2 N9 88.0(2) . . ?
N10 Co2 N9 88.6(2) . . ?
N8 Co2 N7 90.2(2) . . ?
N10 Co2 N7 177.9(2) . . ?
N9 Co2 N7 91.6(2) . . ?
N8 Co2 N12 178.7(2) . . ?
N10 Co2 N12 88.0(2) . . ?
N9 Co2 N12 90.7(2) . . ?
N7 Co2 N12 90.0(2) . . ?
N8 Co2 N11 91.1(2) . . ?
N10 Co2 N11 90.2(2) . . ?
N9 Co2 N11 178.4(2) . . ?
N7 Co2 N11 89.7(2) . . ?
N12 Co2 N11 90.2(2) . . ?
N14 Co3 N14 180.0(4) . 3_655 ?
N14 Co3 N13 93.1(2) . . ?
N14 Co3 N13 86.9(2) 3_655 . ?
N14 Co3 N13 86.9(2) . 3_655 ?
N14 Co3 N13 93.1(2) 3_655 3_655 ?
N13 Co3 N13 180.0(2) . 3_655 ?
N14 Co3 N15 92.1(2) . 3_655 ?
N14 Co3 N15 87.9(2) 3_655 3_655 ?
N13 Co3 N15 91.4(2) . 3_655 ?
N13 Co3 N15 88.6(2) 3_655 3_655 ?
N14 Co3 N15 87.9(2) . . ?
N14 Co3 N15 92.1(2) 3_655 . ?
N13 Co3 N15 88.6(2) . . ?
N13 Co3 N15 91.4(2) 3_655 . ?
N15 Co3 N15 180.0(4) 3_655 . ?
N23 Co4 N23 180.0(3) 3_566 . ?
N23 Co4 N24 88.0(3) 3_566 3_566 ?
N23 Co4 N24 92.0(3) . 3_566 ?
N23 Co4 N24 92.0(3) 3_566 . ?
N23 Co4 N24 88.0(3) . . ?
N24 Co4 N24 180.0(2) 3_566 . ?
N23 Co4 N22 90.4(2) 3_566 3_566 ?
N23 Co4 N22 89.6(2) . 3_566 ?
N24 Co4 N22 91.6(2) 3_566 3_566 ?
N24 Co4 N22 88.4(2) . 3_566 ?
N23 Co4 N22 89.6(2) 3_566 . ?
N23 Co4 N22 90.4(2) . . ?
N24 Co4 N22 88.4(2) 3_566 . ?
N24 Co4 N22 91.6(2) . . ?
N22 Co4 N22 180.000(1) 3_566 . ?
C1 O1 Nd1 96.0(4) . . ?
C1 O2 Nd1 96.2(4) . . ?
C1 O3 Nd2 175.2(5) . . ?
C2 O4 Nd2 94.6(4) . . ?
C2 O5 Nd2 97.5(4) . . ?
C2 O6 Nd1 174.7(5) 1_655 . ?
C3 O7 Nd1 94.9(4) . . ?
C3 O8 Nd1 94.9(4) . . ?
C4 O10 Nd1 93.5(4) . . ?
C4 O11 Nd1 95.6(4) . . ?
C5 O13 Nd1 93.9(4) . . ?
C5 O14 Nd1 96.1(4) . . ?
C6 O16 Nd2 93.0(4) . . ?
C6 O17 Nd2 96.8(4) . . ?
C7 O19 Nd2 95.6(4) . . ?
C7 O20 Nd2 96.3(4) . . ?
C8 O22 Nd2 94.8(4) . . ?
C8 O23 Nd2 95.7(4) . . ?
Co5 O5W K1 50.1(2) . . ?
Co5 O5W K1 48.8(2) . 3_785 ?
K1 O5W K1 99.0(2) . 3_785 ?
Co5 O6W K1 47.3(12) . . ?
Co5 O6W K1 46.6(11) . 3_785 ?
K1 O6W K1 93.9(12) . 3_785 ?
O3 C1 O2 122.4(6) . . ?
O3 C1 O1 121.1(6) . . ?
O2 C1 O1 116.6(6) . . ?
O3 C1 Nd1 179.3(5) . . ?
O2 C1 Nd1 58.2(3) . . ?
O1 C1 Nd1 58.3(3) . . ?
O6 C2 O5 122.4(6) 1_455 . ?
O6 C2 O4 121.2(6) 1_455 . ?
O5 C2 O4 116.4(6) . . ?
O6 C2 Nd2 176.6(5) 1_455 . ?
O5 C2 Nd2 56.9(3) . . ?
O4 C2 Nd2 59.6(3) . . ?
O8 C3 O9 120.6(6) . . ?
O8 C3 O7 118.0(6) . . ?
O9 C3 O7 121.3(6) . . ?
O8 C3 Nd1 59.1(3) . . ?
O9 C3 Nd1 177.8(5) . . ?
O7 C3 Nd1 59.0(3) . . ?
O12 C4 O10 122.1(7) . . ?
O12 C4 O11 119.7(6) . . ?
O10 C4 O11 118.2(6) . . ?
O12 C4 Nd1 173.6(6) . . ?
O10 C4 Nd1 60.5(3) . . ?
O11 C4 Nd1 58.1(3) . . ?
O13 C5 O15 123.0(6) . . ?
O13 C5 O14 117.6(7) . . ?
O15 C5 O14 119.4(6) . . ?
O13 C5 Nd1 60.5(4) . . ?
O15 C5 Nd1 174.2(5) . . ?
O14 C5 Nd1 57.5(3) . . ?
O17 C6 O18 121.7(7) . . ?
O17 C6 O16 117.8(6) . . ?
O18 C6 O16 120.5(6) . . ?
O17 C6 Nd2 57.4(3) . . ?
O18 C6 Nd2 177.1(5) . . ?
O16 C6 Nd2 60.6(3) . . ?
O21 C7 O20 120.4(6) . . ?
O21 C7 O19 122.6(6) . . ?
O20 C7 O19 117.0(6) . . ?
O21 C7 Nd2 177.4(6) . . ?
O20 C7 Nd2 58.4(3) . . ?
O19 C7 Nd2 58.6(3) . . ?
O24 C8 O23 122.8(6) . . ?
O24 C8 O22 119.9(6) . . ?
O23 C8 O22 117.3(6) . . ?
O24 C8 Nd2 174.6(6) . . ?
O23 C8 Nd2 58.8(3) . . ?
O22 C8 Nd2 58.7(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
K1 Co5 2.140(3) . ?
K1 O5W 2.787(10) . ?
K1 O4W 2.829(7) . ?
K1 O5W 2.842(9) 3_785 ?
K1 O1W 2.847(6) . ?
K1 O6W 2.91(6) . ?
K1 O6W 2.95(5) 3_785 ?
K1 O2W 3.085(7) . ?
K1 O3W 3.095(7) . ?
K1 K1 4.280(5) 3_785 ?
Co5 O5W 1.829(7) . ?
Co5 O5W 1.829(7) 3_785 ?
Co5 O6W 2.00(4) 3_785 ?
Co5 O6W 2.00(4) . ?
Co5 K1 2.140(3) 3_785 ?
Nd1 O6 2.398(5) . ?
Nd1 O14 2.475(5) . ?
Nd1 O11 2.489(4) . ?
Nd1 O7 2.501(4) . ?
Nd1 O8 2.505(4) . ?
Nd1 O2 2.512(4) . ?
Nd1 O1 2.514(5) . ?
Nd1 O10 2.542(4) . ?
Nd1 O13 2.547(5) . ?
Nd1 C3 2.907(6) . ?
Nd1 C4 2.916(6) . ?
Nd1 C5 2.919(7) . ?
Nd2 O3 2.438(5) . ?
Nd2 O5 2.476(5) . ?
Nd2 O17 2.477(5) . ?
Nd2 O22 2.513(4) . ?
Nd2 O20 2.519(4) . ?
Nd2 O23 2.520(4) . ?
Nd2 O19 2.522(4) . ?
Nd2 O4 2.535(4) . ?
Nd2 O16 2.546(4) . ?
Nd2 C6 2.919(7) . ?
Nd2 C2 2.929(7) . ?
Nd2 C8 2.931(7) . ?
Co1 N1 1.948(6) . ?
Co1 N6 1.950(6) . ?
Co1 N4 1.952(6) . ?
Co1 N3 1.955(6) . ?
Co1 N2 1.964(6) . ?
Co1 N5 1.972(6) . ?
Co2 N8 1.937(5) . ?
Co2 N10 1.946(6) . ?
Co2 N9 1.947(5) . ?
Co2 N7 1.950(6) . ?
Co2 N12 1.953(5) . ?
Co2 N11 1.963(5) . ?
Co3 N14 1.931(5) . ?
Co3 N14 1.931(5) 3_655 ?
Co3 N13 1.952(5) . ?
Co3 N13 1.952(5) 3_655 ?
Co3 N15 1.954(5) 3_655 ?
Co3 N15 1.954(5) . ?
Co4 N23 1.949(6) 3_566 ?
Co4 N23 1.949(6) . ?
Co4 N24 1.950(6) 3_566 ?
Co4 N24 1.950(6) . ?
Co4 N22 1.970(5) 3_566 ?
Co4 N22 1.970(5) . ?
O1 C1 1.278(7) . ?
O2 C1 1.277(8) . ?
O3 C1 1.272(8) . ?
O4 C2 1.280(8) . ?
O5 C2 1.276(8) . ?
O6 C2 1.269(8) 1_655 ?
O7 C3 1.284(7) . ?
O8 C3 1.279(7) . ?
O9 C3 1.283(7) . ?
O10 C4 1.281(8) . ?
O11 C4 1.295(8) . ?
O12 C4 1.269(8) . ?
O13 C5 1.265(8) . ?
O14 C5 1.306(8) . ?
O15 C5 1.273(8) . ?
O16 C6 1.303(8) . ?
O17 C6 1.280(8) . ?
O18 C6 1.281(8) . ?
O19 C7 1.284(8) . ?
O20 C7 1.265(8) . ?
O21 C7 1.259(8) . ?
O22 C8 1.311(7) . ?
O23 C8 1.267(8) . ?
O24 C8 1.259(8) . ?
O5W K1 2.842(9) 3_785 ?
O6W K1 2.95(5) 3_785 ?
C2 O6 1.269(8) 1_455 ?
