#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:17:09 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179916 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/11/7021184.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_7021184
loop_
_publ_author_name
'Li, Zhong-Yi'
'Zhu, Jiang'
'Wang, Xiao-Qun'
'Ni, Jun'
'Zhang, Jian-Jun'
'Liu, Shu-Qin'
'Duan, Chun-Ying'
_publ_section_title
;
 New 3d-4f heterometallic clusters built from mixed glycine and
 iminodiacetate acid: dioctahedron {La2Ni9} and onion-like
 {Gd5}⊂{Ni12} with interesting magnetocaloric effect.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5711
_journal_page_last               5717
_journal_paper_doi               10.1039/c3dt32752c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C36 H108 Cl9 La3 N15 Na3 Ni9 O96'
_chemical_formula_weight         3620.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.000(2)
_cell_length_b                   15.000(2)
_cell_length_c                   29.211(9)
_cell_measurement_reflns_used    7776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.832
_cell_measurement_theta_min      2.615
_cell_volume                     5692(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25475
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.555663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0298
_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)+(0.0511P)²+2.7365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3223
_reflns_number_total             3403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32752c.txt
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5691(2)
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7021184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
La1 La 1.6667 1.3333 0.682737(13) 0.02193(11) Uani 1 3 d S
La2 La 1.3333 0.6667 0.7500 0.0589(3) Uani 1 6 d SU
Ni1 Ni 1.44237(5) 1.27448(5) 0.605681(19) 0.03023(15) Uani 1 1 d .
Ni2 Ni 1.49624(6) 1.10177(6) 0.7500 0.02291(17) Uani 1 2 d SD
Cl1 Cl 0.02823(17) -0.1992(2) 0.7500 0.0778(8) Uani 1 2 d SD
Cl2 Cl 0.1326(2) 0.3899(3) 0.58775(9) 0.1167(10) Uani 1 1 d .
O1 O 1.5491(3) 1.2283(3) 0.60563(10) 0.0315(7) Uani 1 1 d .
O2 O 1.6064(3) 1.1435(3) 0.56340(12) 0.0439(9) Uani 1 1 d .
O3 O 1.5061(2) 1.3674(3) 0.66127(10) 0.0286(7) Uani 1 1 d .
O4 O 1.4990(3) 1.4882(3) 0.70177(10) 0.0329(7) Uani 1 1 d .
O5 O 1.4680(2) 1.1772(2) 0.69888(11) 0.0280(7) Uani 1 1 d .
O6 O 1.3471(2) 1.1541(3) 0.64840(11) 0.0359(9) Uani 1 1 d .
O7 O 1.6392(3) 1.2187(3) 0.7500 0.0221(9) Uani 1 2 d SD
H7A H 1.682(4) 1.197(5) 0.7500 0.027 Uiso 1 2 d SD
O8 O 1.5027(7) 0.8335(6) 0.7500 0.126(5) Uani 1 2 d SDU
H8A H 1.549(8) 0.817(11) 0.7500 0.151 Uiso 1 2 d SD
H8B H 1.467(10) 0.863(11) 0.7500 0.151 Uiso 1 2 d SD
O9 O 1.3484(6) 0.8085(5) 0.6997(3) 0.106(2) Uani 1 1 d DU
H9A H 1.299(5) 0.792(9) 0.681(3) 0.127 Uiso 1 1 d D
H9B H 1.393(6) 0.871(3) 0.694(4) 0.127 Uiso 1 1 d D
O11 O 0.0074(11) -0.1219(10) 0.7500 0.202(8) Uani 1 2 d SD
O12 O -0.0512(7) -0.2976(6) 0.7500 0.103(3) Uani 1 2 d SD
O13 O 0.040(2) -0.183(3) 0.7004(7) 0.245(15) Uani 0.50 1 d PD
O14 O 0.1249(8) -0.1772(8) 0.7500 0.198(8) Uani 1 2 d SD
O15 O 0.0785(13) 0.4333(15) 0.5870(6) 0.281(9) Uani 1 1 d .
O16 O 0.1555(7) 0.3823(11) 0.6300(2) 0.203(6) Uani 1 1 d .
O17 O 0.2156(10) 0.4342(16) 0.5639(4) 0.327(14) Uani 1 1 d .
O18 O 0.0789(16) 0.3069(14) 0.5596(6) 0.285(9) Uani 1 1 d .
N1 N 1.3882(4) 1.1775(4) 0.55010(15) 0.0438(11) Uani 1 1 d U
H1A H 1.3315 1.1183 0.5580 0.053 Uiso 1 1 calc R
H1B H 1.3714 1.2070 0.5274 0.053 Uiso 1 1 calc R
N2 N 1.3436(4) 1.3302(4) 0.60931(17) 0.0448(12) Uani 1 1 d .
H2A H 1.3333 1.3477 0.5812 0.054 Uiso 1 1 calc R
H2B H 1.2825 1.2815 0.6205 0.054 Uiso 1 1 calc R
N3 N 1.3367(4) 1.0122(5) 0.7500 0.0289(13) Uani 1 2 d S
H3A H 1.3188 0.9446 0.7500 0.035 Uiso 1 2 calc SR
C1 C 1.4661(6) 1.1571(7) 0.5350(2) 0.070(2) Uani 1 1 d U
H1C H 1.5006 1.2003 0.5087 0.083 Uiso 1 1 calc R
H1D H 1.4342 1.0859 0.5251 0.083 Uiso 1 1 calc R
C2 C 1.5451(4) 1.1760(4) 0.57138(17) 0.0345(11) Uani 1 1 d U
C3 C 1.3869(5) 1.4190(5) 0.6388(2) 0.0562(17) Uani 1 1 d .
H3B H 1.3325 1.4172 0.6574 0.067 Uiso 1 1 calc R
H3C H 1.4154 1.4807 0.6201 0.067 Uiso 1 1 calc R
C4 C 1.4701(4) 1.4249(3) 0.66983(17) 0.0308(10) Uani 1 1 d .
C5 C 1.2982(4) 1.0340(4) 0.70847(18) 0.0376(12) Uani 1 1 d .
H5A H 1.2398 1.0422 0.7162 0.045 Uiso 1 1 calc R
H5B H 1.2740 0.9754 0.6880 0.045 Uiso 1 1 calc R
C6 C 1.3779(3) 1.1302(3) 0.68330(15) 0.0268(10) 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O7 La1 O7 65.01(12) . 2_865
O7 La1 O7 65.01(12) . 3_785
O7 La1 O7 65.01(12) 2_865 3_785
O7 La1 O5 64.81(11) . 2_865
O7 La1 O5 63.02(11) 2_865 2_865
O7 La1 O5 118.49(10) 3_785 2_865
O7 La1 O5 63.02(11) . .
O7 La1 O5 118.49(10) 2_865 .
O7 La1 O5 64.81(11) 3_785 .
O5 La1 O5 117.14(4) 2_865 .
O7 La1 O5 118.49(10) . 3_785
O7 La1 O5 64.81(11) 2_865 3_785
O7 La1 O5 63.02(11) 3_785 3_785
O5 La1 O5 117.14(4) 2_865 3_785
O5 La1 O5 117.14(4) . 3_785
O7 La1 O3 64.81(10) . 2_865
O7 La1 O3 116.36(11) 2_865 2_865
O7 La1 O3 120.92(11) 3_785 2_865
O5 La1 O3 61.69(10) 2_865 2_865
O5 La1 O3 65.96(10) . 2_865
O5 La1 O3 176.06(9) 3_785 2_865
O7 La1 O3 120.92(11) . 3_785
O7 La1 O3 64.81(10) 2_865 3_785
O7 La1 O3 116.36(11) 3_785 3_785
O5 La1 O3 65.96(10) 2_865 3_785
O5 La1 O3 176.06(9) . 3_785
O5 La1 O3 61.69(10) 3_785 3_785
O3 La1 O3 115.04(5) 2_865 3_785
O7 La1 O3 116.36(11) . .
O7 La1 O3 120.92(11) 2_865 .
O7 La1 O3 64.81(10) 3_785 .
O5 La1 O3 176.06(9) 2_865 .
O5 La1 O3 61.69(10) . .
O5 La1 O3 65.96(10) 3_785 .
O3 La1 O3 115.04(5) 2_865 .
O3 La1 O3 115.04(5) 3_785 .
O7 La1 O1 119.23(10) . 2_865
O7 La1 O1 113.74(11) 2_865 2_865
O7 La1 O1 175.03(11) 3_785 2_865
O5 La1 O1 63.40(10) 2_865 2_865
O5 La1 O1 118.97(10) . 2_865
O5 La1 O1 112.02(9) 3_785 2_865
O3 La1 O1 64.04(9) 2_865 2_865
O3 La1 O1 59.63(9) 3_785 2_865
O3 La1 O1 113.51(9) . 2_865
O7 La1 O1 113.74(11) . .
O7 La1 O1 175.03(11) 2_865 .
O7 La1 O1 119.23(10) 3_785 .
O5 La1 O1 112.02(9) 2_865 .
O5 La1 O1 63.40(10) . .
O5 La1 O1 118.97(10) 3_785 .
O3 La1 O1 59.63(9) 2_865 .
O3 La1 O1 113.51(10) 3_785 .
O3 La1 O1 64.04(9) . .
O1 La1 O1 62.28(11) 2_865 .
O7 La1 O1 175.03(12) . 3_785
O7 La1 O1 119.23(10) 2_865 3_785
O7 La1 O1 113.74(11) 3_785 3_785
O5 La1 O1 118.97(10) 2_865 3_785
O5 La1 O1 112.02(9) . 3_785
O5 La1 O1 63.40(10) 3_785 3_785
O3 La1 O1 113.51(9) 2_865 3_785
O3 La1 O1 64.04(9) 3_785 3_785
O3 La1 O1 59.63(9) . 3_785
O1 La1 O1 62.28(11) 2_865 3_785
O1 La1 O1 62.28(11) . 3_785
O9 La2 O9 71.9(4) 4_556 .
O9 La2 O9 132.25(13) 4_556 2_755
O9 La2 O9 89.0(3) . 2_755
O9 La2 O9 89.0(3) 4_556 5_756
O9 La2 O9 132.25(13) . 5_756
O9 La2 O9 71.9(4) 2_755 5_756
O9 La2 O9 132.25(13) 4_556 3_775
O9 La2 O9 89.0(3) . 3_775
O9 La2 O9 89.0(3) 2_755 3_775
O9 La2 O9 132.25(13) 5_756 3_775
O9 La2 O9 89.0(3) 4_556 6_776
O9 La2 O9 132.25(13) . 6_776
O9 La2 O9 132.25(13) 2_755 6_776
O9 La2 O9 89.0(3) 5_756 6_776
O9 La2 O9 71.9(4) 3_775 6_776
O9 La2 O8 69.9(2) 4_556 2_755
O9 La2 O8 69.9(2) . 2_755
O9 La2 O8 62.5(2) 2_755 2_755
O9 La2 O8 62.5(2) 5_756 2_755
O9 La2 O8 143.8(2) 3_775 2_755
O9 La2 O8 143.8(2) 6_776 2_755
O9 La2 O8 62.5(2) 4_556 .
O9 La2 O8 62.5(2) . .
O9 La2 O8 143.8(2) 2_755 .
O9 La2 O8 143.8(2) 5_756 .
O9 La2 O8 69.9(2) 3_775 .
O9 La2 O8 69.9(2) 6_776 .
O8 La2 O8 120.000(2) 2_755 .
O9 La2 O8 143.8(2) 4_556 3_775
O9 La2 O8 143.8(2) . 3_775
O9 La2 O8 69.9(2) 2_755 3_775
O9 La2 O8 69.9(2) 5_756 3_775
O9 La2 O8 62.5(2) 3_775 3_775
O9 La2 O8 62.5(2) 6_776 3_775
O8 La2 O8 120.000(2) 2_755 3_775
O8 La2 O8 120.000(2) . 3_775
O9 La2 H8B 49.2(6) 4_556 .
O9 La2 H8B 49.2(6) . .
O9 La2 H8B 137.8(5) 2_755 .
O9 La2 H8B 137.8(5) 5_756 .
O9 La2 H8B 85.0(8) 3_775 .
O9 La2 H8B 85.0(8) 6_776 .
O8 La2 H8B 101.0(10) 2_755 .
O8 La2 H8B 19.0(10) . .
O8 La2 H8B 139.0(10) 3_775 .
N2 Ni1 O1 175.23(17) . .
N2 Ni1 O3 82.34(16) . .
O1 Ni1 O3 93.04(13) . .
N2 Ni1 O2 90.19(19) . 3_785
O1 Ni1 O2 88.59(15) . 3_785
O3 Ni1 O2 90.02(15) . 3_785
N2 Ni1 N1 102.73(19) . .
O1 Ni1 N1 81.88(16) . .
O3 Ni1 N1 174.92(16) . .
O2 Ni1 N1 89.86(18) 3_785 .
N2 Ni1 O6 90.01(18) . .
O1 Ni1 O6 91.21(14) . .
O3 Ni1 O6 89.97(13) . .
O2 Ni1 O6 179.80(16) 3_785 .
N1 Ni1 O6 90.14(17) . .
O7 Ni2 O5 86.67(12) . .
O7 Ni2 O5 86.67(12) . 4_556
O5 Ni2 O5 94.01(18) . 4_556
O7 Ni2 O4 98.98(13) . 2_865
O5 Ni2 O4 89.44(13) . 2_865
O5 Ni2 O4 173.56(14) 4_556 2_865
O7 Ni2 O4 98.98(13) . 5_866
O5 Ni2 O4 173.56(13) . 5_866
O5 Ni2 O4 89.44(13) 4_556 5_866
O4 Ni2 O4 86.63(19) 2_865 5_866
O7 Ni2 N3 163.9(2) . .
O5 Ni2 N3 82.39(15) . .
O5 Ni2 N3 82.39(15) 4_556 .
O4 Ni2 N3 92.69(17) 2_865 .
O4 Ni2 N3 92.69(17) 5_866 .
O14 Cl1 O11 119.1(8) . .
O14 Cl1 O12 122.1(7) . .
O11 Cl1 O12 118.9(7) . .
O14 Cl1 O13 86.1(10) . .
O11 Cl1 O13 85.1(14) . .
O12 Cl1 O13 98.7(14) . .
O14 Cl1 O13 86.1(10) . 4_556
O11 Cl1 O13 85.1(14) . 4_556
O12 Cl1 O13 98.7(14) . 4_556
O13 Cl1 O13 163(3) . 4_556
O15 Cl2 O17 115.4(13) . .
O15 Cl2 O16 109.0(9) . .
O17 Cl2 O16 109.3(7) . .
O15 Cl2 O18 102.7(11) . .
O17 Cl2 O18 97.0(11) . .
O16 Cl2 O18 123.4(12) . .
C2 O1 Ni1 114.4(3) . .
C2 O1 La1 144.2(3) . .
Ni1 O1 La1 100.86(12) . .
C2 O2 Ni1 124.0(3) . 2_865
C4 O3 Ni1 114.4(3) . .
C4 O3 La1 142.8(3) . .
Ni1 O3 La1 102.01(12) . .
C4 O4 Ni2 123.8(3) . 3_785
C6 O5 Ni2 114.6(3) . .
C6 O5 La1 144.8(3) . .
Ni2 O5 La1 99.22(12) . .
C6 O6 Ni1 123.5(3) . .
Ni2 O7 La1 109.97(12) . 4_556
Ni2 O7 La1 109.97(12) . .
La1 O7 La1 103.29(15) 4_556 .
Ni2 O7 H7A 111(4) . .
La1 O7 H7A 111(2) 4_556 .
La1 O7 H7A 111(2) . .
La2 O8 H8A 106(10) . .
La2 O8 H8B 86(10) . .
H8A O8 H8B 168(10) . .
La2 O9 H9A 116(8) . .
La2 O9 H9B 138(8) . .
H9A O9 H9B 107(10) . .
C1 N1 Ni1 108.8(4) . .
C1 N1 H1A 109.9 . .
Ni1 N1 H1A 109.9 . .
C1 N1 H1B 109.9 . .
Ni1 N1 H1B 109.9 . .
H1A N1 H1B 108.3 . .
C3 N2 Ni1 109.1(3) . .
C3 N2 H2A 109.9 . .
Ni1 N2 H2A 109.9 . .
C3 N2 H2B 109.9 . .
Ni1 N2 H2B 109.9 . .
H2A N2 H2B 108.3 . .
C5 N3 C5 113.6(6) . 4_556
C5 N3 Ni2 108.3(3) . .
C5 N3 Ni2 108.3(3) 4_556 .
C5 N3 H3A 108.8 . .
C5 N3 H3A 108.8 4_556 .
Ni2 N3 H3A 108.8 . .
N1 C1 C2 113.2(5) . .
N1 C1 H1C 108.9 . .
C2 C1 H1C 108.9 . .
N1 C1 H1D 108.9 . .
C2 C1 H1D 108.9 . .
H1C C1 H1D 107.8 . .
O1 C2 O2 125.0(5) . .
O1 C2 C1 117.9(5) . .
O2 C2 C1 116.9(5) . .
N2 C3 C4 113.0(4) . .
N2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
N2 C3 H3C 109.0 . .
C4 C3 H3C 109.0 . .
H3B C3 H3C 107.8 . .
O4 C4 O3 124.8(4) . .
O4 C4 C3 117.2(4) . .
O3 C4 C3 118.0(4) . .
N3 C5 C6 113.9(4) . .
N3 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
N3 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
O6 C6 O5 125.9(4) . .
O6 C6 C5 116.1(4) . .
O5 C6 C5 118.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O7 2.505(3) .
La1 O7 2.505(3) 2_865
La1 O7 2.505(3) 3_785
La1 O5 2.758(3) 2_865
La1 O5 2.758(3) .
La1 O5 2.758(3) 3_785
La1 O3 2.772(3) 2_865
La1 O3 2.772(3) 3_785
La1 O3 2.772(3) .
La1 O1 2.808(3) 2_865
La1 O1 2.808(3) .
La1 O1 2.808(3) 3_785
La2 O9 2.501(7) 4_556
La2 O9 2.501(7) .
La2 O9 2.501(7) 2_755
La2 O9 2.501(7) 5_756
La2 O9 2.501(7) 3_775
La2 O9 2.501(7) 6_776
La2 O8 2.522(8) 2_755
La2 O8 2.522(8) .
La2 O8 2.522(8) 3_775
La2 H8B 2.61(16) .
Ni1 N2 2.035(5) .
Ni1 O1 2.038(3) .
Ni1 O3 2.039(3) .
Ni1 O2 2.049(4) 3_785
Ni1 N1 2.057(4) .
Ni1 O6 2.069(3) .
Ni2 O7 1.979(4) .
Ni2 O5 2.042(3) .
Ni2 O5 2.042(3) 4_556
Ni2 O4 2.054(3) 2_865
Ni2 O4 2.054(3) 5_866
Ni2 N3 2.078(5) .
Cl1 O14 1.316(11) .
Cl1 O11 1.343(12) .
Cl1 O12 1.356(9) .
Cl1 O13 1.47(2) .
Cl1 O13 1.47(2) 4_556
Cl2 O15 1.270(11) .
Cl2 O17 1.283(12) .
Cl2 O16 1.301(8) .
Cl2 O18 1.369(14) .
O1 C2 1.254(6) .
O2 C2 1.259(6) .
O2 Ni1 2.049(4) 2_865
O3 C4 1.251(6) .
O4 C4 1.245(6) .
O4 Ni2 2.054(3) 3_785
O5 C6 1.256(6) .
O6 C6 1.244(5) .
O7 La1 2.505(3) 4_556
O7 H7A 0.854(10) .
O8 H8A 0.851(10) .
O8 H8B 0.851(10) .
O9 H9A 0.855(10) .
O9 H9B 0.850(11) .
N1 C1 1.418(8) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C3 1.440(7) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C5 1.449(6) .
N3 C5 1.449(6) 4_556
N3 H3A 0.9100 .
C1 C2 1.510(8) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C3 C4 1.509(7) .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C5 C6 1.525(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 383 96 ' '
2 0.000 0.559 0.000 27 9 ' '
3 0.000 0.000 0.500 383 96 ' '
4 0.000 0.559 0.500 27 9 ' '
5 0.333 0.667 0.584 45 14 ' '
6 0.333 0.667 0.916 45 14 ' '
7 0.441 0.441 0.000 28 9 ' '
8 0.441 0.441 0.500 28 9 ' '
9 0.559 1.000 0.500 27 9 ' '
10 0.559 1.000 1.000 27 9 ' '
11 0.667 0.333 0.084 45 14 ' '
12 0.667 0.333 0.416 45 14 ' '
