#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/12/4111279.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_4111279
loop_
_publ_author_name
'Takuya Shiga'
'Hisashi Ōkawa'
'Susumu Kitagawa'
'Masaaki Ohba'
_publ_section_title
;
 Stepwise Synthesis and Magnetic Control of Trimetallic Magnets
 [Co2Ln(L)2(H2O)4][Cr(CN)6].nH2O (Ln = La, Gd; H2L =
 2,6-Di(acetoacetyl)pyridine) with 3-D Pillared-Layer Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16426
_journal_page_last               16427
_journal_paper_doi               10.1021/ja066434x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C30 H38 Co2 La N5 O21 '
_chemical_formula_sum            'C30 H38 Co2 La N5 O21'
_chemical_formula_weight         1061.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.695(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3459(8)
_cell_length_b                   16.873(1)
_cell_length_c                   16.545(1)
_cell_measurement_reflns_used    30150
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3947.7(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    directMethod
_diffrn_measured_fraction_theta_full 0.9827
_diffrn_measured_fraction_theta_max 0.9827
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34832
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8886
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.8161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                6505
_reflns_number_total             8888
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja066434xsi20060906_124924.cif
_cod_data_source_block           '[Co2La(L)2(NO3)3(MeOH)4]'
_cod_original_formula_sum        'C30 H38 Co2 La N5 O21 '
_cod_database_code               4111279
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
La(1) La 0.25694(1) 0.11117(2) 0.26468(1) 0.02279(6) Uani 1.00 d .
Co(1) Co 0.01201(4) 0.13863(4) 0.30644(3) 0.0285(2) Uani 1.00 d .
Co(2) Co 0.49945(4) 0.13294(4) 0.22034(3) 0.0284(2) Uani 1.00 d .
O(1) O -0.0417(2) 0.1815(2) 0.4016(2) 0.0366(9) Uani 1.00 d .
O(2) O 0.1474(2) 0.1555(2) 0.3659(2) 0.0254(7) Uani 1.00 d .
O(3) O 0.4332(2) 0.1129(2) 0.3170(2) 0.0281(7) Uani 1.00 d .
O(4) O 0.6257(2) 0.1052(2) 0.2851(2) 0.0395(9) Uani 1.00 d .
O(5) O 0.5538(2) 0.1697(2) 0.1237(2) 0.0374(9) Uani 1.00 d .
O(6) O 0.3636(2) 0.1501(2) 0.1602(2) 0.0273(7) Uani 1.00 d .
O(7) O 0.0793(2) 0.1062(2) 0.2121(2) 0.0287(8) Uani 1.00 d .
O(8) O -0.1132(2) 0.1081(2) 0.2434(2) 0.044(1) Uani 1.00 d .
O(9) O 0.1955(2) -0.0086(2) 0.3398(2) 0.046(1) Uani 1.00 d .
O(10) O 0.3423(2) -0.0298(2) 0.3522(2) 0.048(1) Uani 1.00 d .
O(11) O 0.2534(3) -0.1173(2) 0.3960(3) 0.063(1) Uani 1.00 d .
O(12) O 0.2790(4) -0.0130(3) 0.1840(2) 0.079(1) Uani 1.00 d .
O(13) O 0.3033(6) -0.0583(6) 0.0774(3) 0.183(4) Uani 1.00 d .
O(14) O 0.1680(4) -0.0635(5) 0.1078(6) 0.196(4) Uani 1.00 d .
O(15) O 0.3233(2) 0.2614(2) 0.3033(2) 0.0381(9) Uani 1.00 d .
O(16) O 0.1891(2) 0.2573(2) 0.2215(2) 0.0382(9) Uani 1.00 d .
O(17) O 0.2506(3) 0.3710(2) 0.2625(2) 0.055(1) Uani 1.00 d .
O(18) O 0.0205(2) 0.0220(2) 0.3605(2) 0.047(1) Uani 1.00 d .
O(19) O -0.0008(2) 0.2551(2) 0.2551(2) 0.051(1) Uani 1.00 d .
O(20) O 0.4828(2) 0.0139(2) 0.1777(2) 0.048(1) Uani 1.00 d .
O(21) O 0.5132(2) 0.2532(2) 0.2634(2) 0.049(1) Uani 1.00 d .
N(1) N 0.3252(2) 0.1308(2) 0.4282(2) 0.0235(8) Uani 1.00 d .
N(2) N 0.1857(2) 0.1250(2) 0.0999(2) 0.0236(8) Uani 1.00 d .
N(3) N 0.2644(2) -0.0538(2) 0.3638(2) 0.0320(10) Uani 1.00 d .
N(4) N 0.2451(3) -0.0478(3) 0.1231(3) 0.046(1) Uani 1.00 d .
N(5) N 0.2541(3) 0.2989(2) 0.2622(2) 0.0331(10) Uani 1.00 d .
C(1) C -0.0549(3) 0.2162(3) 0.5352(3) 0.042(1) Uani 1.00 d .
C(2) C 0.0029(3) 0.1919(3) 0.4722(3) 0.030(1) Uani 1.00 d .
C(3) C 0.1022(3) 0.1809(3) 0.4962(2) 0.029(1) Uani 1.00 d .
C(4) C 0.1658(3) 0.1604(2) 0.4454(2) 0.0238(10) Uani 1.00 d .
C(5) C 0.2661(3) 0.1429(3) 0.4821(2) 0.0241(10) Uani 1.00 d .
C(6) C 0.2966(3) 0.1361(3) 0.5668(3) 0.038(1) Uani 1.00 d .
C(7) C 0.3894(3) 0.1171(3) 0.5958(3) 0.043(1) Uani 1.00 d .
C(8) C 0.4513(3) 0.1071(3) 0.5409(3) 0.035(1) Uani 1.00 d .
C(9) C 0.4169(3) 0.1147(3) 0.4567(2) 0.026(1) Uani 1.00 d .
C(10) C 0.4777(3) 0.1070(3) 0.3918(2) 0.026(1) Uani 1.00 d .
C(11) C 0.5742(3) 0.0974(3) 0.4147(3) 0.033(1) Uani 1.00 d .
C(12) C 0.6424(3) 0.0959(3) 0.3609(3) 0.036(1) Uani 1.00 d .
C(13) C 0.7444(3) 0.0825(5) 0.3980(4) 0.065(2) Uani 1.00 d .
C(14) C 0.5660(3) 0.2053(3) -0.0104(3) 0.039(1) Uani 1.00 d .
C(15) C 0.5086(3) 0.1819(3) 0.0535(3) 0.031(1) Uani 1.00 d .
C(16) C 0.4085(3) 0.1717(3) 0.0298(2) 0.030(1) Uani 1.00 d .
C(17) C 0.3450(3) 0.1540(3) 0.0805(2) 0.0243(10) Uani 1.00 d .
C(18) C 0.2435(3) 0.1368(3) 0.0447(2) 0.027(1) Uani 1.00 d .
C(19) C 0.2127(3) 0.1306(3) -0.0397(2) 0.032(1) Uani 1.00 d .
C(20) C 0.1186(3) 0.1114(3) -0.0665(3) 0.037(1) Uani 1.00 d .
C(21) C 0.0585(3) 0.0998(3) -0.0109(3) 0.032(1) Uani 1.00 d .
C(22) C 0.0947(3) 0.1078(2) 0.0717(2) 0.0244(10) Uani 1.00 d .
C(23) C 0.0344(3) 0.1005(2) 0.1374(2) 0.026(1) Uani 1.00 d .
C(24) C -0.0614(3) 0.0907(3) 0.1152(2) 0.031(1) Uani 1.00 d .
C(25) C -0.1304(3) 0.0933(3) 0.1683(3) 0.036(1) Uani 1.00 d .
C(26) C -0.2315(3) 0.0772(5) 0.1324(3) 0.067(2) Uani 1.00 d .
C(27) C -0.0541(7) -0.0373(7) 0.3330(10) 0.092(4) Uani 0.65 d P
C(27') C -0.024(2) -0.015(1) 0.420(2) 0.111(9) Uani 0.35 d P
C(28) C -0.0783(4) 0.3075(5) 0.2589(4) 0.070(2) Uani 1.00 d .
C(29) C 0.5446(5) -0.0282(4) 0.1372(5) 0.081(2) Uani 1.00 d .
C(30) C 0.5920(4) 0.3036(4) 0.2622(4) 0.059(2) Uani 1.00 d .
H(1) H -0.0141 0.2223 0.5863 0.0497 Uiso 1.00 calc .
H(2) H -0.1003 0.1763 0.5396 0.0497 Uiso 1.00 calc .
H(3) H -0.0856 0.2648 0.5195 0.0497 Uiso 1.00 calc .
H(4) H 0.1299 0.1840 0.5568 0.0417 Uiso 1.00 calc .
H(5) H 0.2501 0.1456 0.5991 0.0417 Uiso 1.00 calc .
H(6) H 0.4154 0.1142 0.6567 0.0417 Uiso 1.00 calc .
H(7) H 0.5183 0.0903 0.5562 0.0417 Uiso 1.00 calc .
H(8) H 0.6043 0.0906 0.4704 0.0417 Uiso 1.00 calc .
H(9) H 0.7470 0.0604 0.4522 0.0771 Uiso 1.00 calc .
H(10) H 0.7722 0.0457 0.3659 0.0771 Uiso 1.00 calc .
H(11) H 0.7772 0.1307 0.4020 0.0771 Uiso 1.00 calc .
H(12) H 0.5848 0.1517 -0.0395 0.0417 Uiso 1.00 calc .
H(13) H 0.5992 0.2534 0.0086 0.0417 Uiso 1.00 calc .
H(14) H 0.5259 0.2233 -0.0582 0.0417 Uiso 1.00 calc .
H(15) H 0.3816 0.1825 -0.0260 0.0417 Uiso 1.00 calc .
H(16) H 0.2587 0.1306 -0.0805 0.0417 Uiso 1.00 calc .
H(17) H 0.0964 0.1090 -0.1238 0.0417 Uiso 1.00 calc .
H(18) H -0.0082 0.0897 -0.0329 0.0417 Uiso 1.00 calc .
H(19) H -0.0878 0.0891 0.0611 0.0417 Uiso 1.00 calc .
H(20) H -0.2345 0.0604 0.0765 0.0750 Uiso 1.00 calc .
H(21) H -0.2561 0.0376 0.1623 0.0750 Uiso 1.00 calc .
H(22) H -0.2671 0.1249 0.1326 0.0750 Uiso 1.00 calc .
H(23) H 0.0825 0.0074 0.3622 0.0417 Uiso 1.00 calc .
H(24) H 0.0542 0.2786 0.2341 0.0417 Uiso 1.00 calc .
H(25) H -0.1147 0.2881 0.2983 0.0833 Uiso 1.00 calc .
H(26) H -0.0539 0.3588 0.2772 0.0833 Uiso 1.00 calc .
H(27) H -0.1169 0.3124 0.2076 0.0833 Uiso 1.00 calc .
H(28) H 0.4243 0.0087 0.1548 0.0417 Uiso 1.00 calc .
H(29) H 0.5304 -0.0850 0.1413 0.0871 Uiso 1.00 calc .
H(30) H 0.6077 -0.0205 0.1632 0.0871 Uiso 1.00 calc .
H(31) H 0.5361 -0.0147 0.0819 0.0871 Uiso 1.00 calc .
H(32) H 0.4493 0.2764 0.2754 0.0417 Uiso 1.00 calc .
H(33) H 0.6483 0.2746 0.2693 0.0706 Uiso 1.00 calc .
H(34) H 0.5949 0.3426 0.3050 0.0706 Uiso 1.00 calc .
H(35) H 0.5842 0.3315 0.2108 0.0706 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
La La -0.287 2.452
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2) La(1) O(3) 117.06(9) 1_555 1_555 yes
O(2) La(1) O(6) 148.4(1) 1_555 1_555 yes
O(2) La(1) O(7) 63.31(8) 1_555 1_555 yes
O(2) La(1) O(9) 67.9(1) 1_555 1_555 yes
O(2) La(1) O(10) 99.36(9) 1_555 1_555 yes
O(2) La(1) O(12) 136.3(1) 1_555 1_555 yes
O(2) La(1) O(15) 78.87(9) 1_555 1_555 yes
O(2) La(1) O(16) 71.15(9) 1_555 1_555 yes
O(2) La(1) N(1) 58.77(9) 1_555 1_555 yes
O(2) La(1) N(2) 116.78(8) 1_555 1_555 yes
O(3) La(1) O(6) 63.58(8) 1_555 1_555 yes
O(3) La(1) O(7) 178.8(1) 1_555 1_555 yes
O(3) La(1) O(9) 104.17(9) 1_555 1_555 yes
O(3) La(1) O(10) 62.08(9) 1_555 1_555 yes
O(3) La(1) O(12) 89.1(1) 1_555 1_555 yes
O(3) La(1) O(15) 67.83(10) 1_555 1_555 yes
O(3) La(1) O(16) 111.99(10) 1_555 1_555 yes
O(3) La(1) N(1) 59.34(9) 1_555 1_555 yes
O(3) La(1) N(2) 121.36(9) 1_555 1_555 yes
O(6) La(1) O(7) 116.79(9) 1_555 1_555 yes
O(6) La(1) O(9) 143.6(1) 1_555 1_555 yes
O(6) La(1) O(10) 106.92(9) 1_555 1_555 yes
O(6) La(1) O(12) 73.5(1) 1_555 1_555 yes
O(6) La(1) O(15) 72.50(9) 1_555 1_555 yes
O(6) La(1) O(16) 79.54(10) 1_555 1_555 yes
O(6) La(1) N(1) 118.52(9) 1_555 1_555 yes
O(6) La(1) N(2) 58.57(9) 1_555 1_555 yes
O(7) La(1) O(9) 74.84(9) 1_555 1_555 yes
O(7) La(1) O(10) 116.79(9) 1_555 1_555 yes
O(7) La(1) O(12) 90.0(1) 1_555 1_555 yes
O(7) La(1) O(15) 113.37(10) 1_555 1_555 yes
O(7) La(1) O(16) 69.21(10) 1_555 1_555 yes
O(7) La(1) N(1) 120.77(9) 1_555 1_555 yes
O(7) La(1) N(2) 58.82(9) 1_555 1_555 yes
O(9) La(1) O(10) 44.27(9) 1_555 1_555 yes
O(9) La(1) O(12) 72.1(1) 1_555 1_555 yes
O(9) La(1) O(15) 137.5(1) 1_555 1_555 yes
O(9) La(1) O(16) 134.30(10) 1_555 1_555 yes
O(9) La(1) N(1) 73.5(1) 1_555 1_555 yes
O(9) La(1) N(2) 116.0(1) 1_555 1_555 yes
O(10) La(1) O(12) 60.8(1) 1_555 1_555 yes
O(10) La(1) O(15) 122.19(10) 1_555 1_555 yes
O(10) La(1) O(16) 165.73(10) 1_555 1_555 yes
O(10) La(1) N(1) 64.00(10) 1_555 1_555 yes
O(10) La(1) N(2) 127.56(10) 1_555 1_555 yes
O(12) La(1) O(15) 144.8(1) 1_555 1_555 yes
O(12) La(1) O(16) 133.4(1) 1_555 1_555 yes
O(12) La(1) N(1) 124.4(1) 1_555 1_555 yes
O(12) La(1) N(2) 66.8(1) 1_555 1_555 yes
O(15) La(1) O(16) 46.70(10) 1_555 1_555 yes
O(15) La(1) N(1) 66.77(10) 1_555 1_555 yes
O(15) La(1) N(2) 102.05(10) 1_555 1_555 yes
O(16) La(1) N(1) 101.74(10) 1_555 1_555 yes
O(16) La(1) N(2) 66.70(10) 1_555 1_555 yes
N(1) La(1) N(2) 168.2(1) 1_555 1_555 yes
O(1) Co(1) O(2) 91.8(1) 1_555 1_555 yes
O(1) Co(1) O(7) 172.7(1) 1_555 1_555 yes
O(1) Co(1) O(8) 94.2(1) 1_555 1_555 yes
O(1) Co(1) O(18) 90.3(1) 1_555 1_555 yes
O(1) Co(1) O(19) 87.8(1) 1_555 1_555 yes
O(2) Co(1) O(7) 82.6(1) 1_555 1_555 yes
O(2) Co(1) O(8) 172.1(1) 1_555 1_555 yes
O(2) Co(1) O(18) 86.8(1) 1_555 1_555 yes
O(2) Co(1) O(19) 94.3(1) 1_555 1_555 yes
O(7) Co(1) O(8) 91.8(1) 1_555 1_555 yes
O(7) Co(1) O(18) 94.1(1) 1_555 1_555 yes
O(7) Co(1) O(19) 87.8(1) 1_555 1_555 yes
O(8) Co(1) O(18) 87.9(1) 1_555 1_555 yes
O(8) Co(1) O(19) 91.2(2) 1_555 1_555 yes
O(18) Co(1) O(19) 177.9(1) 1_555 1_555 yes
O(3) Co(2) O(4) 92.4(1) 1_555 1_555 yes
O(3) Co(2) O(5) 170.6(1) 1_555 1_555 yes
O(3) Co(2) O(6) 82.7(1) 1_555 1_555 yes
O(3) Co(2) O(20) 93.6(1) 1_555 1_555 yes
O(3) Co(2) O(21) 85.7(1) 1_555 1_555 yes
O(4) Co(2) O(5) 93.5(1) 1_555 1_555 yes
O(4) Co(2) O(6) 173.3(1) 1_555 1_555 yes
O(4) Co(2) O(20) 89.9(1) 1_555 1_555 yes
O(4) Co(2) O(21) 91.1(1) 1_555 1_555 yes
O(5) Co(2) O(6) 92.0(1) 1_555 1_555 yes
O(5) Co(2) O(20) 93.7(1) 1_555 1_555 yes
O(5) Co(2) O(21) 86.9(1) 1_555 1_555 yes
O(6) Co(2) O(20) 85.9(1) 1_555 1_555 yes
O(6) Co(2) O(21) 93.1(1) 1_555 1_555 yes
O(20) Co(2) O(21) 178.8(1) 1_555 1_555 yes
Co(1) O(1) C(2) 125.7(3) 1_555 1_555 yes
La(1) O(2) Co(1) 106.2(1) 1_555 1_555 yes
La(1) O(2) C(4) 129.1(2) 1_555 1_555 yes
Co(1) O(2) C(4) 120.7(2) 1_555 1_555 yes
La(1) O(3) Co(2) 107.9(1) 1_555 1_555 yes
La(1) O(3) C(10) 128.9(2) 1_555 1_555 yes
Co(2) O(3) C(10) 123.1(2) 1_555 1_555 yes
Co(2) O(4) C(12) 124.8(3) 1_555 1_555 yes
Co(2) O(5) C(15) 125.8(3) 1_555 1_555 yes
La(1) O(6) Co(2) 105.1(1) 1_555 1_555 yes
La(1) O(6) C(17) 130.4(2) 1_555 1_555 yes
Co(2) O(6) C(17) 120.9(2) 1_555 1_555 yes
La(1) O(7) Co(1) 107.7(1) 1_555 1_555 yes
La(1) O(7) C(23) 129.4(2) 1_555 1_555 yes
Co(1) O(7) C(23) 121.7(2) 1_555 1_555 yes
Co(1) O(8) C(25) 125.6(3) 1_555 1_555 yes
La(1) O(9) N(3) 108.0(2) 1_555 1_555 yes
La(1) O(10) N(3) 91.7(3) 1_555 1_555 yes
La(1) O(12) N(4) 141.4(4) 1_555 1_555 yes
La(1) O(15) N(5) 97.2(2) 1_555 1_555 yes
La(1) O(16) N(5) 99.5(3) 1_555 1_555 yes
Co(1) O(18) C(27) 120.1(5) 1_555 1_555 yes
Co(1) O(18) C(27') 133.9(8) 1_555 1_555 yes
C(27) O(18) C(27') 61(1) 1_555 1_555 yes
Co(1) O(19) C(28) 124.5(4) 1_555 1_555 yes
Co(2) O(20) C(29) 126.6(4) 1_555 1_555 yes
Co(2) O(21) C(30) 126.3(3) 1_555 1_555 yes
La(1) N(1) C(5) 120.8(2) 1_555 1_555 yes
La(1) N(1) C(9) 119.1(3) 1_555 1_555 yes
C(5) N(1) C(9) 119.1(3) 1_555 1_555 yes
La(1) N(2) C(18) 121.0(2) 1_555 1_555 yes
La(1) N(2) C(22) 120.2(2) 1_555 1_555 yes
C(18) N(2) C(22) 118.0(3) 1_555 1_555 yes
O(9) N(3) O(10) 115.9(4) 1_555 1_555 yes
O(9) N(3) O(11) 121.1(4) 1_555 1_555 yes
O(10) N(3) O(11) 123.0(4) 1_555 1_555 yes
O(12) N(4) O(13) 111.5(6) 1_555 1_555 yes
O(12) N(4) O(14) 123.3(8) 1_555 1_555 yes
O(13) N(4) O(14) 125.0(8) 1_555 1_555 yes
O(15) N(5) O(16) 116.6(4) 1_555 1_555 yes
O(15) N(5) O(17) 121.5(4) 1_555 1_555 yes
O(16) N(5) O(17) 121.9(4) 1_555 1_555 yes
O(1) C(2) C(1) 115.7(4) 1_555 1_555 yes
O(1) C(2) C(3) 125.1(4) 1_555 1_555 yes
C(1) C(2) C(3) 119.1(4) 1_555 1_555 yes
C(2) C(3) C(4) 126.4(4) 1_555 1_555 yes
O(2) C(4) C(3) 126.0(3) 1_555 1_555 yes
O(2) C(4) C(5) 114.6(3) 1_555 1_555 yes
C(3) C(4) C(5) 119.4(3) 1_555 1_555 yes
N(1) C(5) C(4) 115.6(3) 1_555 1_555 yes
N(1) C(5) C(6) 121.7(4) 1_555 1_555 yes
C(4) C(5) C(6) 122.6(3) 1_555 1_555 yes
C(5) C(6) C(7) 119.2(4) 1_555 1_555 yes
C(6) C(7) C(8) 119.4(4) 1_555 1_555 yes
C(7) C(8) C(9) 119.0(4) 1_555 1_555 yes
N(1) C(9) C(8) 121.6(4) 1_555 1_555 yes
N(1) C(9) C(10) 114.7(3) 1_555 1_555 yes
C(8) C(9) C(10) 123.7(3) 1_555 1_555 yes
O(3) C(10) C(9) 115.1(3) 1_555 1_555 yes
O(3) C(10) C(11) 125.5(4) 1_555 1_555 yes
C(9) C(10) C(11) 119.3(4) 1_555 1_555 yes
C(10) C(11) C(12) 126.1(4) 1_555 1_555 yes
O(4) C(12) C(11) 126.1(4) 1_555 1_555 yes
O(4) C(12) C(13) 115.9(4) 1_555 1_555 yes
C(11) C(12) C(13) 118.0(4) 1_555 1_555 yes
O(5) C(15) C(14) 116.0(4) 1_555 1_555 yes
O(5) C(15) C(16) 125.0(4) 1_555 1_555 yes
C(14) C(15) C(16) 118.9(4) 1_555 1_555 yes
C(15) C(16) C(17) 126.7(4) 1_555 1_555 yes
O(6) C(17) C(16) 125.8(3) 1_555 1_555 yes
O(6) C(17) C(18) 114.1(3) 1_555 1_555 yes
C(16) C(17) C(18) 120.0(3) 1_555 1_555 yes
N(2) C(18) C(17) 115.3(3) 1_555 1_555 yes
N(2) C(18) C(19) 122.6(4) 1_555 1_555 yes
C(17) C(18) C(19) 122.1(4) 1_555 1_555 yes
C(18) C(19) C(20) 117.7(4) 1_555 1_555 yes
C(19) C(20) C(21) 120.4(4) 1_555 1_555 yes
C(20) C(21) C(22) 118.2(4) 1_555 1_555 yes
N(2) C(22) C(21) 123.1(4) 1_555 1_555 yes
N(2) C(22) C(23) 114.2(3) 1_555 1_555 yes
C(21) C(22) C(23) 122.7(3) 1_555 1_555 yes
O(7) C(23) C(22) 115.4(3) 1_555 1_555 yes
O(7) C(23) C(24) 125.4(4) 1_555 1_555 yes
C(22) C(23) C(24) 119.3(4) 1_555 1_555 yes
C(23) C(24) C(25) 126.7(4) 1_555 1_555 yes
O(8) C(25) C(24) 125.2(4) 1_555 1_555 yes
O(8) C(25) C(26) 116.5(4) 1_555 1_555 yes
C(24) C(25) C(26) 118.3(4) 1_555 1_555 yes
O(18) C(27) C(27') 56.7(9) 1_555 1_555 yes
O(18) C(27') C(27) 61.8(10) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
La(1) O(2) 2.592(3) yes
La(1) O(3) 2.531(3) yes
La(1) O(6) 2.580(3) yes
La(1) O(7) 2.552(3) yes
La(1) O(9) 2.603(4) yes
La(1) O(10) 2.942(4) yes
La(1) O(12) 2.532(4) yes
La(1) O(15) 2.745(3) yes
La(1) O(16) 2.703(3) yes
La(1) N(1) 2.738(3) yes
La(1) N(2) 2.755(3) yes
Co(1) O(1) 2.002(3) yes
Co(1) O(2) 2.044(3) yes
Co(1) O(7) 2.044(3) yes
Co(1) O(8) 1.988(3) yes
Co(1) O(18) 2.156(4) yes
Co(1) O(19) 2.137(4) yes
Co(2) O(3) 2.022(3) yes
Co(2) O(4) 1.998(3) yes
Co(2) O(5) 1.993(3) yes
Co(2) O(6) 2.054(3) yes
Co(2) O(20) 2.128(4) yes
Co(2) O(21) 2.148(4) yes
O(1) C(2) 1.246(5) yes
O(2) C(4) 1.300(4) yes
O(3) C(10) 1.297(5) yes
O(4) C(12) 1.247(5) yes
O(5) C(15) 1.248(5) yes
O(6) C(17) 1.302(4) yes
O(7) C(23) 1.297(5) yes
O(8) C(25) 1.250(5) yes
O(9) N(3) 1.259(5) yes
O(10) N(3) 1.233(5) yes
O(11) N(3) 1.220(5) yes
O(12) N(4) 1.197(5) yes
O(13) N(4) 1.230(7) yes
O(14) N(4) 1.124(6) yes
O(15) N(5) 1.273(5) yes
O(16) N(5) 1.266(5) yes
O(17) N(5) 1.218(5) yes
O(18) C(27) 1.48(1) yes
O(18) C(27') 1.40(1) yes
O(19) C(28) 1.430(7) yes
O(20) C(29) 1.393(7) yes
O(21) C(30) 1.417(6) yes
N(1) C(5) 1.345(5) yes
N(1) C(9) 1.349(5) yes
N(2) C(18) 1.349(5) yes
N(2) C(22) 1.342(5) yes
C(1) C(2) 1.494(6) yes
C(2) C(3) 1.425(6) yes
C(3) C(4) 1.386(5) yes
C(4) C(5) 1.494(5) yes
C(5) C(6) 1.402(6) yes
C(6) C(7) 1.375(6) yes
C(7) C(8) 1.383(6) yes
C(8) C(9) 1.403(6) yes
C(9) C(10) 1.499(5) yes
C(10) C(11) 1.382(5) yes
C(11) C(12) 1.429(6) yes
C(12) C(13) 1.506(6) yes
C(14) C(15) 1.499(5) yes
C(15) C(16) 1.434(6) yes
C(16) C(17) 1.371(5) yes
C(17) C(18) 1.504(5) yes
C(18) C(19) 1.396(6) yes
C(19) C(20) 1.387(6) yes
C(20) C(21) 1.376(6) yes
C(21) C(22) 1.385(6) yes
C(22) C(23) 1.503(5) yes
C(23) C(24) 1.372(5) yes
C(24) C(25) 1.431(6) yes
C(25) C(26) 1.496(6) yes
C(27) C(27') 1.48(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
La(1) O(2) 2.592(3) .
La(1) O(3) 2.531(3) .
La(1) O(6) 2.580(3) .
La(1) O(7) 2.552(3) .
La(1) O(9) 2.603(4) .
La(1) O(10) 2.942(4) .
La(1) O(12) 2.532(4) .
La(1) O(15) 2.745(3) .
La(1) O(16) 2.703(3) .
La(1) N(1) 2.738(3) .
La(1) N(2) 2.755(3) .
O(1) C(13) 3.485(7) 1_455
O(4) C(26) 3.542(6) 1_655
O(5) C(26) 3.434(7) 1_655
O(8) C(13) 3.558(6) 1_455
O(10) C(8) 3.441(5) 3_656
O(11) C(13) 3.453(7) 3_656
O(11) C(28) 3.510(7) 2_545
O(13) C(14) 3.403(8) 3_655
O(13) C(26) 3.464(8) 3_555
O(14) C(21) 3.428(6) 3_555
O(14) C(28) 3.495(9) 2_545
O(17) C(27) 3.37(1) 2_555
O(17) C(19) 3.406(5) 4_555
O(17) C(6) 3.413(6) 4_554
O(17) C(29) 3.555(9) 2_655
N(5) C(6) 3.562(6) 4_554
C(1) C(24) 3.524(7) 4_555
C(2) C(27') 3.47(2) 3_556
C(3) C(27') 3.40(2) 3_556
C(4) C(19) 3.590(6) 4_555
C(8) C(11) 3.560(7) 3_656
C(11) C(14) 3.562(7) 4_555
C(20) C(24) 3.568(7) 3_555
C(27') C(27') 2.68(6) 3_556
