#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202121.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_7202121
loop_
_publ_author_name
'Kong, Xiang-Jian'
'Ren, Yan-Ping'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Influence of reaction conditions on the channel shape of 3d-4f
 heterometallic metal--organic framework
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1309
_journal_paper_doi               10.1039/b804966a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C15 H21 La2 N3 Ni1.5 O21'
_chemical_formula_weight         945.23
_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                74.862(2)
_cell_angle_beta                 89.617(2)
_cell_angle_gamma                87.493(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2229(11)
_cell_length_b                   12.7689(19)
_cell_length_c                   14.766(2)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.316
_cell_measurement_theta_min      2.452
_cell_volume                     1313.3(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9987
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    4.353
_exptl_absorpt_correction_T_max  0.8118
_exptl_absorpt_correction_T_min  0.4764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.9909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4787
_reflns_number_total             5017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804966a.txt
_cod_data_source_block           complex1a
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C15 H21 La2 N3 Ni1.50 O21'
_cod_database_code               7202121
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
La1 La 0.248050(18) -0.875845(10) 0.323681(9) 0.01529(3) Uani 1 1 d . . .
La2 La -0.327989(18) -0.458788(11) 0.255449(10) 0.01628(3) Uani 1 1 d . . .
Ni1 Ni 0.0000 -0.5000 0.0000 0.01671(10) Uani 1 2 d S . .
Ni2 Ni -0.04092(4) -0.17396(2) 0.29893(2) 0.01584(8) Uani 1 1 d . . .
O1 O -0.4803(3) -0.99033(18) 0.33047(15) 0.0389(6) Uani 1 1 d . . .
O2 O -0.2561(3) -1.11455(15) 0.36212(13) 0.0260(5) Uani 1 1 d . . .
C1 C -0.3343(4) -1.0326(3) 0.2029(2) 0.0405(9) Uani 1 1 d . . .
H1A H -0.4442 -1.0575 0.1788 0.049 Uiso 1 1 calc R . .
H1B H -0.3258 -0.9559 0.1723 0.049 Uiso 1 1 calc R . .
C2 C -0.3561(4) -1.0466(2) 0.30567(19) 0.0228(6) Uani 1 1 d . . .
N1 N -0.1717(3) -1.09131(17) 0.17814(14) 0.0199(5) Uani 1 1 d . . .
H1C H -0.2073 -1.1386 0.1456 0.024 Uiso 1 1 calc R . .
C3 C -0.0319(4) -1.0220(2) 0.12566(19) 0.0265(7) Uani 1 1 d . . .
H3A H -0.0925 -0.9596 0.0825 0.032 Uiso 1 1 calc R . .
H3B H 0.0403 -1.0618 0.0890 0.032 Uiso 1 1 calc R . .
C4 C 0.0955(4) -0.9838(2) 0.18924(18) 0.0216(6) Uani 1 1 d . . .
O3 O 0.2061(3) -0.91471(15) 0.15715(14) 0.0291(5) Uani 1 1 d . . .
O4 O 0.0774(3) -1.02488(14) 0.27654(13) 0.0248(5) Uani 1 1 d . . .
O5 O 0.2150(3) -0.55750(15) 0.08866(13) 0.0258(5) Uani 1 1 d . . .
O6 O 0.4553(3) -0.50513(17) 0.15104(15) 0.0351(5) Uani 1 1 d . . .
C5 C 0.2965(4) -0.3733(2) 0.0356(2) 0.0335(8) Uani 1 1 d . . .
H5A H 0.2966 -0.3231 0.0749 0.040 Uiso 1 1 calc R . .
H5B H 0.4011 -0.3579 -0.0066 0.040 Uiso 1 1 calc R . .
C6 C 0.3218(3) -0.4862(2) 0.09632(18) 0.0235(6) Uani 1 1 d . . .
N2 N 0.1254(3) -0.35368(17) -0.02004(15) 0.0212(5) Uani 1 1 d . . .
H2A H 0.1531 -0.3276 -0.0818 0.025 Uiso 1 1 calc R . .
C7 C -0.0124(4) -0.2805(2) 0.0072(2) 0.0284(7) Uani 1 1 d . . .
H7A H -0.0853 -0.2426 -0.0474 0.034 Uiso 1 1 calc R . .
H7B H 0.0505 -0.2267 0.0300 0.034 Uiso 1 1 calc R . .
C8 C -0.1388(4) -0.3402(2) 0.08189(17) 0.0215(6) Uani 1 1 d . . .
O7 O -0.2441(3) -0.28836(15) 0.12170(14) 0.0302(5) Uani 1 1 d . . .
O8 O -0.1333(3) -0.44217(14) 0.10118(13) 0.0237(4) Uani 1 1 d . . .
O9 O 0.4258(3) -0.32916(18) 0.25721(16) 0.0403(6) Uani 1 1 d . . .
O10 O 0.1717(3) -0.22648(16) 0.23229(13) 0.0289(5) Uani 1 1 d . . .
C9 C 0.2617(4) -0.3114(3) 0.3896(2) 0.0359(8) Uani 1 1 d . . .
H9A H 0.2592 -0.3895 0.4150 0.043 Uiso 1 1 calc R . .
H9B H 0.3679 -0.2865 0.4167 0.043 Uiso 1 1 calc R . .
C10 C 0.2863(4) -0.2866(2) 0.2848(2) 0.0250(6) Uani 1 1 d . . .
N3 N 0.0941(3) -0.26151(17) 0.41818(15) 0.0196(5) Uani 1 1 d . . .
H3C H 0.1250 -0.2161 0.4535 0.023 Uiso 1 1 calc R . .
C11 C -0.0383(4) -0.3368(2) 0.46840(18) 0.0259(7) Uani 1 1 d . . .
H11A H -0.1092 -0.3032 0.5102 0.031 Uiso 1 1 calc R . .
H11B H 0.0276 -0.4008 0.5065 0.031 Uiso 1 1 calc R . .
C12 C -0.1683(4) -0.3700(2) 0.40340(18) 0.0220(6) Uani 1 1 d . . .
O11 O -0.1649(3) -0.31911(14) 0.31826(12) 0.0223(4) Uani 1 1 d . . .
O12 O -0.2726(3) -0.44495(16) 0.43249(13) 0.0292(5) Uani 1 1 d . . .
O13 O -0.0109(3) -0.54084(14) 0.30978(13) 0.0248(4) Uani 1 1 d . . .
O14 O 0.1908(2) -0.68016(14) 0.32924(13) 0.0205(4) Uani 1 1 d . . .
C13 C 0.0411(3) -0.63117(19) 0.30132(17) 0.0174(6) Uani 1 1 d . . .
C14 C -0.0912(3) -0.6900(2) 0.25318(17) 0.0187(6) Uani 1 1 d . . .
O15 O -0.2499(3) -0.64899(15) 0.23648(15) 0.0297(5) Uani 1 1 d . . .
O16 O -0.0309(3) -0.77322(15) 0.23253(13) 0.0264(5) Uani 1 1 d . . .
C15 C -0.0662(3) -0.94961(19) 0.49076(17) 0.0184(6) Uani 1 1 d . . .
O17 O -0.2112(2) -0.95775(15) 0.53649(13) 0.0236(4) Uani 1 1 d . . .
O18 O -0.0164(3) -0.86760(15) 0.43237(13) 0.0264(5) Uani 1 1 d . . .
O1W O 0.4356(3) -0.84850(16) 0.46207(13) 0.0291(5) Uani 1 1 d . . .
H1WA H 0.5399 -0.8829 0.4654 0.044 Uiso 1 1 d R . .
H1WB H 0.3780 -0.8734 0.5130 0.044 Uiso 1 1 d R . .
O2W O 0.4446(3) -0.75036(16) 0.20163(15) 0.0312(5) Uani 1 1 d . . .
H2WA H 0.5477 -0.7402 0.2247 0.047 Uiso 1 1 d R . .
H2WB H 0.3884 -0.6894 0.1786 0.047 Uiso 1 1 d R . .
O3W O -0.5307(3) -0.57510(18) 0.37547(15) 0.0382(6) Uani 1 1 d . . .
H3WA H -0.6325 -0.5864 0.3518 0.057 Uiso 1 1 d R . .
H3WB H -0.5522 -0.5480 0.4215 0.057 Uiso 1 1 d R . .
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'
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
_geom_angle_publ_flag
O1 La1 O18 134.79(6) 1_655 . ?
O1 La1 O14 133.77(7) 1_655 . ?
O18 La1 O14 71.47(6) . . ?
O1 La1 O16 149.74(7) 1_655 . ?
O18 La1 O16 69.64(6) . . ?
O14 La1 O16 63.24(6) . . ?
O1 La1 O2W 80.35(7) 1_655 . ?
O18 La1 O2W 140.26(6) . . ?
O14 La1 O2W 69.55(6) . . ?
O16 La1 O2W 86.14(6) . . ?
O1 La1 O4 86.10(7) 1_655 . ?
O18 La1 O4 86.69(6) . . ?
O14 La1 O4 139.02(6) . . ?
O16 La1 O4 76.89(6) . . ?
O2W La1 O4 118.80(7) . . ?
O1 La1 O1W 75.28(7) 1_655 . ?
O18 La1 O1W 81.97(7) . . ?
O14 La1 O1W 72.50(6) . . ?
O16 La1 O1W 132.84(6) . . ?
O2W La1 O1W 93.42(7) . . ?
O4 La1 O1W 139.54(6) . . ?
O1 La1 O17 72.81(6) 1_655 2_536 ?
O18 La1 O17 63.08(6) . 2_536 ?
O14 La1 O17 124.85(6) . 2_536 ?
O16 La1 O17 121.62(6) . 2_536 ?
O2W La1 O17 151.81(6) . 2_536 ?
O4 La1 O17 68.42(6) . 2_536 ?
O1W La1 O17 71.82(6) . 2_536 ?
O1 La1 O3 83.14(7) 1_655 . ?
O18 La1 O3 123.10(6) . . ?
O14 La1 O3 115.97(6) . . ?
O16 La1 O3 66.76(6) . . ?
O2W La1 O3 69.76(7) . . ?
O4 La1 O3 49.40(6) . . ?
O1W La1 O3 154.72(6) . . ?
O17 La1 O3 114.35(6) 2_536 . ?
O1 La1 C4 87.54(8) 1_655 . ?
O18 La1 C4 103.64(7) . . ?
O14 La1 C4 127.74(6) . . ?
O16 La1 C4 66.47(7) . . ?
O2W La1 C4 94.18(7) . . ?
O4 La1 C4 25.43(6) . . ?
O1W La1 C4 159.76(6) . . ?
O17 La1 C4 93.13(7) 2_536 . ?
O3 La1 C4 24.43(6) . . ?
O9 La2 O6 79.47(8) 1_455 1_455 ?
O9 La2 O3W 80.97(8) 1_455 . ?
O6 La2 O3W 81.41(7) 1_455 . ?
O9 La2 O13 150.15(8) 1_455 . ?
O6 La2 O13 130.37(7) 1_455 . ?
O3W La2 O13 101.26(7) . . ?
O9 La2 O11 78.29(7) 1_455 . ?
O6 La2 O11 151.26(6) 1_455 . ?
O3W La2 O11 112.58(7) . . ?
O13 La2 O11 73.38(6) . . ?
O9 La2 O15 144.23(7) 1_455 . ?
O6 La2 O15 69.43(7) 1_455 . ?
O3W La2 O15 77.38(7) . . ?
O13 La2 O15 63.16(6) . . ?
O11 La2 O15 136.54(6) . . ?
O9 La2 O7 75.77(7) 1_455 . ?
O6 La2 O7 89.20(7) 1_455 . ?
O3W La2 O7 156.16(7) . . ?
O13 La2 O7 101.50(6) . . ?
O11 La2 O7 67.83(6) . . ?
O15 La2 O7 119.71(7) . . ?
O9 La2 O8 119.40(7) 1_455 . ?
O6 La2 O8 77.13(7) 1_455 . ?
O3W La2 O8 146.39(7) . . ?
O13 La2 O8 74.57(6) . . ?
O11 La2 O8 98.36(6) . . ?
O15 La2 O8 71.02(6) . . ?
O7 La2 O8 49.07(6) . . ?
O9 La2 O12 83.17(7) 1_455 . ?
O6 La2 O12 144.70(7) 1_455 . ?
O3W La2 O12 65.58(7) . . ?
O13 La2 O12 71.22(6) . . ?
O11 La2 O12 48.75(6) . . ?
O15 La2 O12 112.47(6) . . ?
O7 La2 O12 115.95(6) . . ?
O8 La2 O12 137.95(6) . . ?
O9 La2 C12 83.48(8) 1_455 . ?
O6 La2 C12 161.84(7) 1_455 . ?
O3W La2 C12 89.83(7) . . ?
O13 La2 C12 66.85(7) . . ?
O11 La2 C12 24.82(6) . . ?
O15 La2 C12 124.23(7) . . ?
O7 La2 C12 92.64(7) . . ?
O8 La2 C12 117.24(7) . . ?
O12 La2 C12 24.44(6) . . ?
O9 La2 C8 98.75(7) 1_455 . ?
O6 La2 C8 85.36(7) 1_455 . ?
O3W La2 C8 166.60(7) . . ?
O13 La2 C8 85.70(6) . . ?
O11 La2 C8 80.28(7) . . ?
O15 La2 C8 96.00(7) . . ?
O7 La2 C8 24.40(7) . . ?
O8 La2 C8 24.98(6) . . ?
O12 La2 C8 127.79(7) . . ?
C12 La2 C8 103.48(7) . . ?
O5 Ni1 O5 180.0 2_545 . ?
O5 Ni1 O8 89.63(8) 2_545 . ?
O5 Ni1 O8 90.37(8) . . ?
O5 Ni1 O8 90.37(8) 2_545 2_545 ?
O5 Ni1 O8 89.63(8) . 2_545 ?
O8 Ni1 O8 180.0 . 2_545 ?
O5 Ni1 N2 96.13(8) 2_545 . ?
O5 Ni1 N2 83.87(8) . . ?
O8 Ni1 N2 80.47(8) . . ?
O8 Ni1 N2 99.53(8) 2_545 . ?
O5 Ni1 N2 83.87(8) 2_545 2_545 ?
O5 Ni1 N2 96.13(8) . 2_545 ?
O8 Ni1 N2 99.53(8) . 2_545 ?
O8 Ni1 N2 80.47(8) 2_545 2_545 ?
N2 Ni1 N2 180.00(12) . 2_545 ?
O10 Ni2 O2 177.52(7) . 1_565 ?
O10 Ni2 N1 93.87(8) . 1_565 ?
O2 Ni2 N1 84.19(8) 1_565 1_565 ?
O10 Ni2 O11 91.06(8) . . ?
O2 Ni2 O11 90.77(8) 1_565 . ?
N1 Ni2 O11 98.74(8) 1_565 . ?
O10 Ni2 N3 84.38(8) . . ?
O2 Ni2 N3 97.59(8) 1_565 . ?
N1 Ni2 N3 177.87(8) 1_565 . ?
O11 Ni2 N3 80.09(8) . . ?
O10 Ni2 O4 89.68(8) . 1_565 ?
O2 Ni2 O4 88.45(8) 1_565 1_565 ?
N1 Ni2 O4 79.50(8) 1_565 1_565 ?
O11 Ni2 O4 178.14(7) . 1_565 ?
N3 Ni2 O4 101.68(8) . 1_565 ?
C2 O1 La1 160.1(2) . 1_455 ?
C2 O2 Ni2 112.67(17) . 1_545 ?
N1 C1 C2 113.8(2) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 O2 123.1(3) . . ?
O1 C2 C1 116.7(2) . . ?
O2 C2 C1 120.1(2) . . ?
C3 N1 C1 114.4(2) . . ?
C3 N1 Ni2 104.47(16) . 1_545 ?
C1 N1 Ni2 108.17(16) . 1_545 ?
C3 N1 H1C 109.9 . . ?
C1 N1 H1C 109.9 . . ?
Ni2 N1 H1C 109.9 1_545 . ?
N1 C3 C4 111.8(2) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
O3 C4 O4 122.7(3) . . ?
O3 C4 C3 120.6(2) . . ?
O4 C4 C3 116.6(2) . . ?
O3 C4 La1 64.50(15) . . ?
O4 C4 La1 60.08(14) . . ?
C3 C4 La1 163.71(19) . . ?
C4 O3 La1 91.07(16) . . ?
C4 O4 Ni2 109.49(17) . 1_545 ?
C4 O4 La1 94.49(16) . . ?
Ni2 O4 La1 155.35(9) 1_545 . ?
C6 O5 Ni1 113.68(16) . . ?
C6 O6 La2 153.88(19) . 1_655 ?
N2 C5 C6 113.9(2) . . ?
N2 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O6 C6 O5 122.8(2) . . ?
O6 C6 C5 116.9(3) . . ?
O5 C6 C5 120.3(2) . . ?
C7 N2 C5 114.9(2) . . ?
C7 N2 Ni1 105.59(16) . . ?
C5 N2 Ni1 107.79(16) . . ?
C7 N2 H2A 109.5 . . ?
C5 N2 H2A 109.5 . . ?
Ni1 N2 H2A 109.5 . . ?
N2 C7 C8 111.9(2) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O7 C8 O8 122.6(2) . . ?
O7 C8 C7 119.3(2) . . ?
O8 C8 C7 118.2(2) . . ?
O7 C8 La2 61.50(13) . . ?
O8 C8 La2 62.32(13) . . ?
C7 C8 La2 168.71(19) . . ?
C8 O7 La2 94.10(15) . . ?
C8 O8 Ni1 112.19(16) . . ?
C8 O8 La2 92.70(15) . . ?
Ni1 O8 La2 154.96(8) . . ?
C10 O9 La2 159.21(19) . 1_655 ?
C10 O10 Ni2 114.17(18) . . ?
N3 C9 C10 113.9(2) . . ?
N3 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O10 C10 O9 124.0(3) . . ?
O10 C10 C9 119.8(2) . . ?
O9 C10 C9 116.1(2) . . ?
C11 N3 C9 115.1(2) . . ?
C11 N3 Ni2 105.43(16) . . ?
C9 N3 Ni2 107.69(16) . . ?
C11 N3 H3C 109.5 . . ?
C9 N3 H3C 109.5 . . ?
Ni2 N3 H3C 109.5 . . ?
N3 C11 C12 112.0(2) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O12 C12 O11 121.6(3) . . ?
O12 C12 C11 121.0(2) . . ?
O11 C12 C11 117.4(2) . . ?
O12 C12 La2 65.30(15) . . ?
O11 C12 La2 58.35(14) . . ?
C11 C12 La2 163.95(19) . . ?
C12 O11 Ni2 111.66(17) . . ?
C12 O11 La2 96.82(16) . . ?
Ni2 O11 La2 151.52(9) . . ?
C12 O12 La2 90.27(16) . . ?
C13 O13 La2 121.54(17) . . ?
C13 O14 La1 120.35(16) . . ?
O13 C13 O14 126.3(2) . . ?
O13 C13 C14 117.5(2) . . ?
O14 C13 C14 116.2(2) . . ?
O15 C14 O16 125.4(3) . . ?
O15 C14 C13 116.8(2) . . ?
O16 C14 C13 117.9(2) . . ?
C14 O15 La2 120.29(17) . . ?
C14 O16 La1 117.79(17) . . ?
O18 C15 O17 126.2(2) . . ?
O18 C15 C15 116.8(3) . 2_536 ?
O17 C15 C15 117.0(3) . 2_536 ?
C15 O17 La1 119.14(15) . 2_536 ?
C15 O18 La1 121.50(16) . . ?
La1 O1W H1WA 109.7 . . ?
La1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 108.2 . . ?
La1 O2W H2WA 111.3 . . ?
La1 O2W H2WB 111.6 . . ?
H2WA O2W H2WB 109.3 . . ?
La2 O3W H3WA 111.8 . . ?
La2 O3W H3WB 111.9 . . ?
H3WA O3W H3WB 109.6 . . ?
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
La1 O1 2.3819(19) 1_655 ?
La1 O18 2.5030(19) . ?
La1 O14 2.5373(18) . ?
La1 O16 2.5442(18) . ?
La1 O2W 2.5471(19) . ?
La1 O4 2.5562(19) . ?
La1 O1W 2.566(2) . ?
La1 O17 2.5689(17) 2_536 ?
La1 O3 2.654(2) . ?
La1 C4 2.940(3) . ?
La2 O9 2.381(2) 1_455 ?
La2 O6 2.402(2) 1_455 ?
La2 O3W 2.504(2) . ?
La2 O13 2.5224(18) . ?
La2 O11 2.5476(19) . ?
La2 O15 2.555(2) . ?
La2 O7 2.6188(19) . ?
La2 O8 2.6350(18) . ?
La2 O12 2.699(2) . ?
La2 C12 2.971(3) . ?
La2 C8 2.972(3) . ?
Ni1 O5 2.0224(18) 2_545 ?
Ni1 O5 2.0224(18) . ?
Ni1 O8 2.0491(18) . ?
Ni1 O8 2.0491(18) 2_545 ?
Ni1 N2 2.062(2) . ?
Ni1 N2 2.062(2) 2_545 ?
Ni2 O10 2.0026(19) . ?
Ni2 O2 2.0268(18) 1_565 ?
Ni2 N1 2.035(2) 1_565 ?
Ni2 O11 2.0456(19) . ?
Ni2 N3 2.050(2) . ?
Ni2 O4 2.0671(19) 1_565 ?
O1 C2 1.237(3) . ?
O1 La1 2.3819(19) 1_455 ?
O2 C2 1.243(3) . ?
O2 Ni2 2.0268(18) 1_545 ?
C1 N1 1.461(4) . ?
C1 C2 1.490(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 C3 1.454(3) . ?
N1 Ni2 2.035(2) 1_545 ?
N1 H1C 0.9100 . ?
C3 C4 1.502(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.216(3) . ?
C4 O4 1.267(3) . ?
O4 Ni2 2.0671(19) 1_545 ?
O5 C6 1.247(3) . ?
O6 C6 1.236(3) . ?
O6 La2 2.402(2) 1_655 ?
C5 N2 1.464(4) . ?
C5 C6 1.490(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N2 C7 1.461(3) . ?
N2 H2A 0.9100 . ?
C7 C8 1.497(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O7 1.231(3) . ?
C8 O8 1.257(3) . ?
O9 C10 1.241(3) . ?
O9 La2 2.381(2) 1_655 ?
O10 C10 1.233(3) . ?
C9 N3 1.454(4) . ?
C9 C10 1.507(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C11 1.445(3) . ?
N3 H3C 0.9100 . ?
C11 C12 1.498(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O12 1.229(3) . ?
C12 O11 1.256(3) . ?
O13 C13 1.234(3) . ?
O14 C13 1.242(3) . ?
C13 C14 1.528(4) . ?
C14 O15 1.238(3) . ?
C14 O16 1.240(3) . ?
C15 O18 1.236(3) . ?
C15 O17 1.236(3) . ?
C15 C15 1.535(5) 2_536 ?
O17 La1 2.5689(17) 2_536 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8499 . ?
