#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:06:15 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126509.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_7126509
loop_
_publ_author_name
'Wang, Shanshan'
'Li, Shuning'
'Xiong, Junyu'
'Lin, Zhengguo'
'Wei, Wei'
'Xu, Yanqing'
_publ_section_title
;
 Near-infrared photothermal conversion of stable radicals photoinduced
 from a viologen-based coordination polymer.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7399
_journal_page_last               7402
_journal_paper_doi               10.1039/d0cc02193h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C26 H32 La1.11 N4.67 O14.17'
_chemical_formula_weight         790.90
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   16.2731(5)
_cell_length_b                   16.2731(5)
_cell_length_c                   66.968(3)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.36
_cell_volume                     15358.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            56865
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.477
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
'Five molecules of disordered water were removed from the Formula unit by the SQUEEZE process'
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+7.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7721
_reflns_number_total             8467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02193h4.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7126509.cif.'
_cod_original_cell_volume        15358.1(12)
_cod_database_code               7126509
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.50287(3) 0.31124(3) 0.57884(2) 0.03421(12) Uani 1 1 d . . . . .
O1 O 0.5732(4) 0.3790(5) 0.54572(7) 0.0598(15) Uani 1 1 d . . . . .
N1 N 0.7153(5) 0.5828(6) 0.46204(8) 0.0518(16) Uani 1 1 d . . . . .
C1 C 0.6415(5) 0.4580(5) 0.54306(9) 0.0367(14) Uani 1 1 d . . . . .
C26' C 0.774(2) 0.8767(16) 0.3495(3) 0.085(8) Uani 0.5 1 d . . P A 2
H26A H 0.716706 0.830915 0.356105 0.127 Uiso 0.5 1 calc R U P A 2
H26B H 0.761806 0.920128 0.342123 0.127 Uiso 0.5 1 calc R U P A 2
H26C H 0.822236 0.911134 0.359313 0.127 Uiso 0.5 1 calc R U P A 2
La2 La 0.333333 0.666667 0.69495(3) 0.0265(3) Uani 0.3333 3 d S T P . .
O2 O 0.6959(5) 0.5135(4) 0.55675(8) 0.0528(14) Uani 1 1 d . . . . .
N2 N 0.8092(5) 0.7291(5) 0.36300(8) 0.0488(15) Uani 1 1 d . . . . .
C2 C 0.6617(6) 0.4923(6) 0.52155(10) 0.0441(16) Uani 1 1 d . . . . .
O3 O 0.8881(5) 0.8023(6) 0.26902(9) 0.082(2) Uani 1 1 d . . . . .
N3 N 0.4042(12) 0.3904(13) 0.5542(3) 0.166(4) Uani 1 1 d D . . . .
C3 C 0.5983(8) 0.4407(8) 0.50706(11) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.542567 0.385433 0.510365 0.082 Uiso 1 1 calc R U . . .
O4 O 0.8536(6) 0.9137(7) 0.27758(9) 0.084(3) Uani 1 1 d . . . . .
N4 N 0.3085(8) 0.1850(8) 0.5983(2) 0.1114(19) Uani 1 1 d D . . . .
C4 C 0.6165(8) 0.4705(8) 0.48729(12) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.574502 0.434697 0.477214 0.084 Uiso 1 1 calc R U . . .
O5 O 0.4617(10) 0.4403(11) 0.5670(2) 0.166(4) Uani 1 1 d D . . . .
N5 N 0.4981(16) 0.809(3) 0.7211(5) 0.133(5) Uani 0.4444 1 d D . P . .
C5 C 0.6975(6) 0.5535(6) 0.48299(10) 0.0470(17) Uani 1 1 d . . . . .
N6 N 0.4831(10) 0.666667 0.666667 0.049(3) Uani 0.4444 2 d DS T P . .
C6 C 0.7654(7) 0.6093(8) 0.49737(12) 0.064(2) Uani 1 1 d . . . . .
O7 O 0.3833(10) 0.4215(12) 0.5395(2) 0.166(4) Uani 1 1 d D . . . .
C7 C 0.7441(7) 0.5770(6) 0.51678(11) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.785745 0.612552 0.526953 0.065 Uiso 1 1 calc R U . . .
O8 O 0.3525(7) 0.2754(7) 0.60172(18) 0.1114(19) Uani 1 1 d D . . . .
C8 C 0.8539(15) 0.7029(14) 0.49281(18) 0.168(11) Uani 1 1 d . . . . .
H8A H 0.863813 0.747787 0.503138 0.252 Uiso 1 1 calc R U . . .
H8B H 0.846411 0.726577 0.480218 0.252 Uiso 1 1 calc R U . . .
H8C H 0.907606 0.693503 0.492166 0.252 Uiso 1 1 calc R U . . .
O9 O 0.3434(7) 0.1526(8) 0.58682(15) 0.1114(19) Uani 1 1 d D . . . .
C9 C 0.7880(10) 0.5844(13) 0.45277(13) 0.111(6) Uani 1 1 d . . . . .
H9 H 0.828623 0.569677 0.459651 0.133 Uiso 1 1 calc R U . . .
O10 O 0.2323(7) 0.1363(7) 0.60571(17) 0.1114(19) Uani 1 1 d D . . . .
C10 C 0.8031(8) 0.6083(11) 0.43272(11) 0.090(4) Uani 1 1 d . . . . .
H10 H 0.852146 0.606406 0.426023 0.108 Uiso 1 1 calc R U . . .
O11 O 0.666667 0.333333 0.57895(8) 0.0221(12) Uani 1 3 d S T P . .
C11 C 0.7469(6) 0.6347(7) 0.42263(9) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.6708(8) 0.6282(9) 0.43256(12) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.627345 0.640079 0.426017 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6595(8) 0.6041(10) 0.45234(11) 0.076(4) Uani 1 1 d . . . . .
H13 H 0.609230 0.602842 0.459197 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7677(6) 0.6658(6) 0.40163(9) 0.0494(19) Uani 1 1 d . . . . .
O15 O 0.4501(16) 0.6124(16) 0.6816(3) 0.049(3) Uani 0.2222 1 d D . P . .
C15 C 0.8597(7) 0.7125(9) 0.39462(11) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.909377 0.723235 0.403103 0.089 Uiso 1 1 calc R U . . .
O16 O 0.4549(16) 0.7228(14) 0.6652(4) 0.049(3) Uani 0.2222 1 d D . P . .
C16 C 0.8785(7) 0.7436(9) 0.37506(12) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.940716 0.774865 0.370431 0.092 Uiso 1 1 calc R U . . .
O17 O 0.5450(15) 0.6634(17) 0.6573(4) 0.049(3) Uani 0.2222 1 d D . P . .
C17 C 0.7186(6) 0.6813(8) 0.36912(10) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.670427 0.671476 0.360291 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6962(6) 0.6468(9) 0.38822(11) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.633055 0.610759 0.392091 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8299(6) 0.7614(6) 0.34197(10) 0.0489(17) Uani 1 1 d . . . . .
C20 C 0.8048(8) 0.8292(6) 0.33622(11) 0.0525(19) Uani 1 1 d . . . . .
C21 C 0.8246(7) 0.8582(6) 0.31637(12) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.814833 0.906908 0.311991 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8580(5) 0.8177(7) 0.30302(11) 0.052(2) Uani 1 1 d . . . . .
C23 C 0.8814(6) 0.7527(7) 0.30947(10) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.906553 0.727824 0.300418 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8686(8) 0.7223(8) 0.32930(11) 0.065(3) Uani 1 1 d . . . . .
C25 C 0.8682(5) 0.8457(7) 0.28128(11) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.9094(16) 0.662(2) 0.3357(4) 0.083(7) Uani 0.5 1 d . . P B 1
H26D H 0.975431 0.701548 0.338842 0.124 Uiso 0.5 1 calc R U P B 1
H26E H 0.902650 0.619167 0.325112 0.124 Uiso 0.5 1 calc R U P B 1
H26F H 0.876246 0.625853 0.347333 0.124 Uiso 0.5 1 calc R U P B 1
O14 O 0.5629(15) 0.857(2) 0.7307(4) 0.133(5) Uani 0.4444 1 d D . P . .
O13 O 0.4162(14) 0.788(2) 0.7235(4) 0.133(5) Uani 0.4444 1 d D . P . .
O12 O 0.5112(17) 0.769(2) 0.7095(4) 0.133(5) Uani 0.4444 1 d D . P . .
O6 O 0.3716(9) 0.2956(11) 0.5538(2) 0.166(4) Uani 1 1 d 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'
La La -0.2871 2.4523 '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'
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
O3 La1 O4 72.6(3) 9_565 7_445 ?
O3 La1 O2 157.4(3) 9_565 2_655 ?
O4 La1 O2 98.6(3) 7_445 2_655 ?
O3 La1 O1 105.0(2) 9_565 . ?
O4 La1 O1 147.1(2) 7_445 . ?
O2 La1 O1 70.9(2) 2_655 . ?
O3 La1 O11 80.3(3) 9_565 . ?
O4 La1 O11 73.7(2) 7_445 . ?
O2 La1 O11 77.23(17) 2_655 . ?
O1 La1 O11 73.62(19) . . ?
O3 La1 O6 121.8(4) 9_565 . ?
O4 La1 O6 140.8(3) 7_445 . ?
O2 La1 O6 78.4(4) 2_655 . ?
O1 La1 O6 69.3(3) . . ?
O11 La1 O6 140.5(3) . . ?
O3 La1 O5 73.2(5) 9_565 . ?
O4 La1 O5 137.0(4) 7_445 . ?
O2 La1 O5 122.3(4) 2_655 . ?
O1 La1 O5 67.7(4) . . ?
O11 La1 O5 124.4(3) . . ?
O6 La1 O5 50.5(5) . . ?
O3 La1 O9 123.7(3) 9_565 . ?
O4 La1 O9 71.0(3) 7_445 . ?
O2 La1 O9 69.8(3) 2_655 . ?
O1 La1 O9 128.5(3) . . ?
O11 La1 O9 126.5(2) . . ?
O6 La1 O9 71.3(4) . . ?
O5 La1 O9 108.9(4) . . ?
O3 La1 O8 80.7(3) 9_565 . ?
O4 La1 O8 72.4(3) 7_445 . ?
O2 La1 O8 117.2(3) 2_655 . ?
O1 La1 O8 140.4(3) . . ?
O11 La1 O8 144.7(3) . . ?
O6 La1 O8 74.6(4) . . ?
O5 La1 O8 77.1(4) . . ?
O9 La1 O8 48.0(3) . . ?
O3 La1 N3 96.9(4) 9_565 . ?
O4 La1 N3 149.2(4) 7_445 . ?
O2 La1 N3 100.4(4) 2_655 . ?
O1 La1 N3 63.1(4) . . ?
O11 La1 N3 134.3(3) . . ?
O6 La1 N3 26.8(4) . . ?
O5 La1 N3 24.0(4) . . ?
O9 La1 N3 93.2(4) . . ?
O8 La1 N3 77.4(4) . . ?
O3 La1 N4 102.9(3) 9_565 . ?
O4 La1 N4 69.2(3) 7_445 . ?
O2 La1 N4 92.8(3) 2_655 . ?
O1 La1 N4 140.1(3) . . ?
O11 La1 N4 139.6(3) . . ?
O6 La1 N4 71.9(4) . . ?
O5 La1 N4 94.2(4) . . ?
O9 La1 N4 23.2(3) . . ?
O8 La1 N4 24.9(3) . . ?
N3 La1 N4 85.8(4) . . ?
C1 O1 La1 124.9(5) . . ?
C13 N1 C9 119.8(6) . . ?
C13 N1 C5 121.0(7) . . ?
C9 N1 C5 119.1(7) . . ?
O1 C1 O2 125.6(6) . . ?
O1 C1 C2 116.2(7) . . ?
O2 C1 C2 118.2(7) . . ?
C20 C26' H26A 109.5 . . ?
C20 C26' H26B 109.5 . . ?
H26A C26' H26B 109.5 . . ?
C20 C26' H26C 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
O16 La2 O16 73.4(9) 11_556 12_456 ?
O16 La2 O16 73.4(9) 11_556 10_566 ?
O16 La2 O16 73.4(9) 12_456 10_566 ?
O16 La2 O13 149.4(8) 11_556 . ?
O16 La2 O13 94.8(10) 12_456 . ?
O16 La2 O13 131.2(7) 10_566 . ?
O16 La2 O13 94.8(10) 11_556 2_665 ?
O16 La2 O13 131.2(7) 12_456 2_665 ?
O16 La2 O13 149.4(8) 10_566 2_665 ?
O13 La2 O13 71.5(11) . 2_665 ?
O16 La2 O13 131.2(7) 11_556 3_565 ?
O16 La2 O13 149.4(8) 12_456 3_565 ?
O16 La2 O13 94.8(9) 10_566 3_565 ?
O13 La2 O13 71.5(11) . 3_565 ?
O13 La2 O13 71.5(11) 2_665 3_565 ?
O16 La2 O15 88.9(6) 11_556 2_665 ?
O16 La2 O15 27.4(7) 12_456 2_665 ?
O16 La2 O15 99.4(8) 10_566 2_665 ?
O13 La2 O15 70.9(9) . 2_665 ?
O13 La2 O15 108.7(8) 2_665 2_665 ?
O13 La2 O15 139.9(7) 3_565 2_665 ?
O16 La2 O15 27.4(7) 11_556 3_565 ?
O16 La2 O15 99.4(8) 12_456 3_565 ?
O16 La2 O15 88.9(7) 10_566 3_565 ?
O13 La2 O15 139.9(7) . 3_565 ?
O13 La2 O15 70.9(9) 2_665 3_565 ?
O13 La2 O15 108.7(8) 3_565 3_565 ?
O15 La2 O15 108.9(5) 2_665 3_565 ?
O16 La2 O15 99.5(8) 11_556 . ?
O16 La2 O15 88.9(6) 12_456 . ?
O16 La2 O15 27.4(7) 10_566 . ?
O13 La2 O15 108.7(8) . . ?
O13 La2 O15 139.9(7) 2_665 . ?
O13 La2 O15 70.9(9) 3_565 . ?
O15 La2 O15 108.9(5) 2_665 . ?
O15 La2 O15 108.9(5) 3_565 . ?
O16 La2 O16 84.3(8) 11_556 . ?
O16 La2 O16 42.4(8) 12_456 . ?
O16 La2 O16 36.2(9) 10_566 . ?
O13 La2 O16 106.3(8) . . ?
O13 La2 O16 173.5(7) 2_665 . ?
O13 La2 O16 113.9(9) 3_565 . ?
O15 La2 O16 64.9(7) 2_665 . ?
O15 La2 O16 109.5(7) 3_565 . ?
O15 La2 O16 46.5(6) . . ?
O16 La2 O16 42.4(8) 11_556 2_665 ?
O16 La2 O16 36.2(9) 12_456 2_665 ?
O16 La2 O16 84.3(8) 10_566 2_665 ?
O13 La2 O16 113.9(9) . 2_665 ?
O13 La2 O16 106.3(8) 2_665 2_665 ?
O13 La2 O16 173.5(7) 3_565 2_665 ?
O15 La2 O16 46.5(6) 2_665 2_665 ?
O15 La2 O16 64.9(7) 3_565 2_665 ?
O15 La2 O16 109.5(7) . 2_665 ?
O16 La2 O16 68.8(9) . 2_665 ?
O16 La2 O16 36.2(9) 11_556 3_565 ?
O16 La2 O16 84.3(8) 12_456 3_565 ?
O16 La2 O16 42.4(8) 10_566 3_565 ?
O13 La2 O16 173.5(7) . 3_565 ?
O13 La2 O16 113.9(9) 2_665 3_565 ?
O13 La2 O16 106.3(8) 3_565 3_565 ?
O15 La2 O16 109.5(7) 2_665 3_565 ?
O15 La2 O16 46.5(6) 3_565 3_565 ?
O15 La2 O16 64.9(7) . 3_565 ?
O16 La2 O16 68.8(9) . 3_565 ?
O16 La2 O16 68.8(9) 2_665 3_565 ?
C1 O2 La1 129.9(4) . 3_665 ?
C16 N2 C17 120.9(6) . . ?
C16 N2 C19 120.0(7) . . ?
C17 N2 C19 119.1(6) . . ?
C3 C2 C7 120.3(7) . . ?
C3 C2 C1 119.5(7) . . ?
C7 C2 C1 120.2(7) . . ?
C25 O3 La1 130.8(6) . 14_654 ?
O5 N3 O7 124.1(18) . . ?
O5 N3 O6 120.1(14) . . ?
O7 N3 O6 114.9(18) . . ?
O5 N3 La1 60.5(9) . . ?
O7 N3 La1 158.8(12) . . ?
O6 N3 La1 60.8(8) . . ?
C2 C3 C4 120.1(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C25 O4 La1 130.7(7) . 13_554 ?
O10 N4 O9 121.8(13) . . ?
O10 N4 O8 118.7(11) . . ?
O9 N4 O8 119.4(10) . . ?
O10 N4 La1 179.2(12) . . ?
O9 N4 La1 58.4(7) . . ?
O8 N4 La1 61.0(5) . . ?
C5 C4 C3 118.6(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N3 O5 La1 95.5(11) . . ?
O12 N5 O14 114(3) . . ?
O12 N5 O13 116(3) . . ?
O14 N5 O13 129(3) . . ?
O12 N5 La2 60.3(17) . . ?
O14 N5 La2 174(3) . . ?
O13 N5 La2 55.8(16) . . ?
C4 C5 C6 123.6(7) . . ?
C4 C5 N1 117.4(7) . . ?
C6 C5 N1 118.9(7) . . ?
O17 N6 O17 63(3) 10_566 . ?
O17 N6 O16 131.4(17) 10_566 . ?
O17 N6 O16 128.9(17) . . ?
O17 N6 O16 128.8(17) 10_566 10_566 ?
O17 N6 O16 131.4(17) . 10_566 ?
O16 N6 O16 82(2) . 10_566 ?
O17 N6 O15 71.2(16) 10_566 . ?
O17 N6 O15 116.9(19) . . ?
O16 N6 O15 114(2) . . ?
O16 N6 O15 58.9(16) 10_566 . ?
O17 N6 O15 116.9(19) 10_566 10_566 ?
O17 N6 O15 71.2(16) . 10_566 ?
O16 N6 O15 58.9(16) . 10_566 ?
O16 N6 O15 113.6(19) 10_566 10_566 ?
O15 N6 O15 171(3) . 10_566 ?
C7 C6 C5 115.7(8) . . ?
C7 C6 C8 120.3(9) . . ?
C5 C6 C8 123.9(8) . . ?
C6 C7 C2 121.7(8) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N4 O8 La1 94.1(6) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 O9 La1 98.4(8) . . ?
N1 C9 C10 119.4(9) . . ?
N1 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 121.0(9) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
La1 O11 La1 119.999(3) 2_655 3_665 ?
La1 O11 La1 119.999(3) 2_655 . ?
La1 O11 La1 120.000(3) 3_665 . ?
C12 C11 C10 117.4(6) . . ?
C12 C11 C14 122.3(7) . . ?
C10 C11 C14 120.3(7) . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N1 C13 C12 123.4(7) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C18 C14 C15 117.7(6) . . ?
C18 C14 C11 121.5(7) . . ?
C15 C14 C11 120.8(7) . . ?
O16 O15 N6 58.7(14) 10_566 . ?
O16 O15 O17 110.6(19) 10_566 10_566 ?
N6 O15 O17 52.8(12) . 10_566 ?
O16 O15 La2 70.0(15) 10_566 . ?
N6 O15 La2 99.3(14) . . ?
O17 O15 La2 128.7(16) 10_566 . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N6 O16 O15 62.4(14) . 10_566 ?
N6 O16 O16 49.0(12) . 10_566 ?
O15 O16 O16 94(2) 10_566 10_566 ?
N6 O16 La2 108.2(15) . 10_566 ?
O15 O16 La2 82.6(17) 10_566 10_566 ?
O16 O16 La2 76.8(15) 10_566 10_566 ?
N6 O16 La2 100.4(15) . . ?
O15 O16 La2 160.6(17) 10_566 . ?
O16 O16 La2 66.9(14) 10_566 . ?
La2 O16 La2 95.6(8) 10_566 . ?
N2 C16 C15 120.4(9) . . ?
N2 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N6 O17 O17 58.6(13) . 10_566 ?
N6 O17 O15 56.0(12) . 10_566 ?
O17 O17 O15 102(2) 10_566 10_566 ?
N2 C17 C18 120.9(7) . . ?
N2 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C14 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
C14 C18 H18 120.2 . . ?
C24 C19 C20 124.6(7) . . ?
C24 C19 N2 119.6(7) . . ?
C20 C19 N2 115.7(7) . . ?
C21 C20 C19 114.7(8) . . ?
C21 C20 C26' 119.8(11) . . ?
C19 C20 C26' 125.0(11) . . ?
C22 C21 C20 122.5(8) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 C25 120.6(9) . . ?
C21 C22 C25 119.5(9) . . ?
C22 C23 C24 121.8(8) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 116.2(8) . . ?
C19 C24 C26 125.3(12) . . ?
C23 C24 C26 117.9(12) . . ?
O3 C25 O4 126.2(8) . . ?
O3 C25 C22 119.4(10) . . ?
O4 C25 C22 114.4(9) . . ?
C24 C26 H26D 109.5 . . ?
C24 C26 H26E 109.5 . . ?
H26D C26 H26E 109.5 . . ?
C24 C26 H26F 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N5 O13 La2 102(2) . . ?
N5 O12 La2 99(2) . . ?
N3 O6 La1 92.4(10) . . ?
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 O3 2.465(7) 9_565 ?
La1 O4 2.466(5) 7_445 ?
La1 O2 2.468(6) 2_655 ?
La1 O1 2.487(4) . ?
La1 O11 2.5051(4) . ?
La1 O6 2.624(13) . ?
La1 O5 2.626(12) . ?
La1 O9 2.643(10) . ?
La1 O8 2.693(8) . ?
La1 N3 3.004(13) . ?
La1 N4 3.069(10) . ?
O1 C1 1.221(10) . ?
N1 C13 1.296(10) . ?
N1 C9 1.325(13) . ?
N1 C5 1.463(8) . ?
C1 O2 1.282(10) . ?
C1 C2 1.520(8) . ?
C26' C20 1.43(2) . ?
C26' H26A 0.9600 . ?
C26' H26B 0.9600 . ?
C26' H26C 0.9600 . ?
La2 O16 2.48(3) 11_556 ?
La2 O16 2.48(3) 12_456 ?
La2 O16 2.48(3) 10_566 ?
La2 O13 2.59(2) . ?
La2 O13 2.59(2) 2_665 ?
La2 O13 2.59(2) 3_565 ?
La2 O15 2.62(2) 2_665 ?
La2 O15 2.62(2) 3_565 ?
La2 O15 2.62(2) . ?
La2 O16 2.63(3) . ?
La2 O16 2.63(3) 2_665 ?
La2 O16 2.63(3) 3_565 ?
N2 C16 1.310(12) . ?
N2 C17 1.341(11) . ?
N2 C19 1.482(8) . ?
C2 C3 1.358(13) . ?
C2 C7 1.398(12) . ?
O3 C25 1.228(14) . ?
N3 O5 1.226(19) . ?
N3 O7 1.231(15) . ?
N3 O6 1.357(19) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9300 . ?
O4 C25 1.266(14) . ?
N4 O10 1.196(12) . ?
N4 O9 1.220(12) . ?
N4 O8 1.295(14) . ?
C4 C5 1.365(14) . ?
C4 H4 0.9300 . ?
N5 O12 1.10(2) . ?
N5 O14 1.14(2) . ?
N5 O13 1.21(2) . ?
C5 C6 1.404(13) . ?
N6 O17 1.21(2) 10_566 ?
N6 O17 1.21(2) . ?
N6 O16 1.21(2) . ?
N6 O16 1.21(2) 10_566 ?
N6 O15 1.26(2) . ?
N6 O15 1.260(19) 10_566 ?
C6 C7 1.380(10) . ?
C6 C8 1.514(17) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.385(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(11) . ?
C11 C14 1.476(8) . ?
C12 C13 1.368(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C18 1.377(11) . ?
C14 C15 1.380(13) . ?
O15 O16 1.22(3) 10_566 ?
O15 O17 1.44(3) 10_566 ?
C15 C16 1.382(10) . ?
C15 H15 0.9300 . ?
O16 O16 1.59(4) 10_566 ?
C16 H16 0.9300 . ?
O17 O17 1.26(5) 10_566 ?
C17 C18 1.371(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.386(12) . ?
C19 C20 1.408(12) . ?
C20 C21 1.393(11) . ?
C21 C22 1.374(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(13) . ?
C22 C25 1.510(9) . ?
C23 C24 1.395(9) . ?
C23 H23 0.9300 . ?
C24 C26 1.50(2) . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 O2 10.3(11) . . . . ?
La1 O1 C1 C2 -169.0(5) . . . . ?
O1 C1 O2 La1 67.2(10) . . . 3_665 ?
C2 C1 O2 La1 -113.4(6) . . . 3_665 ?
O1 C1 C2 C3 8.1(12) . . . . ?
O2 C1 C2 C3 -171.3(9) . . . . ?
O1 C1 C2 C7 -172.8(8) . . . . ?
O2 C1 C2 C7 7.8(11) . . . . ?
C7 C2 C3 C4 1.9(18) . . . . ?
C1 C2 C3 C4 -179.0(10) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
O7 N3 O5 La1 -155.6(16) . . . . ?
O6 N3 O5 La1 12.7(18) . . . . ?
C3 C4 C5 C6 2.3(19) . . . . ?
C3 C4 C5 N1 179.5(10) . . . . ?
C13 N1 C5 C4 64.7(14) . . . . ?
C9 N1 C5 C4 -113.2(14) . . . . ?
C13 N1 C5 C6 -118.0(12) . . . . ?
C9 N1 C5 C6 64.2(15) . . . . ?
C4 C5 C6 C7 -2.3(16) . . . . ?
N1 C5 C6 C7 -179.5(9) . . . . ?
C4 C5 C6 C8 -178.1(17) . . . . ?
N1 C5 C6 C8 5(2) . . . . ?
C5 C6 C7 C2 2.2(15) . . . . ?
C8 C6 C7 C2 178.2(16) . . . . ?
C3 C2 C7 C6 -2.1(16) . . . . ?
C1 C2 C7 C6 178.8(8) . . . . ?
O10 N4 O8 La1 -179.1(13) . . . . ?
O9 N4 O8 La1 -2.9(15) . . . . ?
O10 N4 O9 La1 179.1(13) . . . . ?
O8 N4 O9 La1 3.0(16) . . . . ?
C13 N1 C9 C10 0(2) . . . . ?
C5 N1 C9 C10 177.4(13) . . . . ?
N1 C9 C10 C11 3(3) . . . . ?
C9 C10 C11 C12 -6(2) . . . . ?
C9 C10 C11 C14 176.1(14) . . . . ?
C10 C11 C12 C13 5.6(19) . . . . ?
C14 C11 C12 C13 -176.3(11) . . . . ?
C9 N1 C13 C12 0(2) . . . . ?
C5 N1 C13 C12 -177.4(12) . . . . ?
C11 C12 C13 N1 -3(2) . . . . ?
C12 C11 C14 C18 -32.0(16) . . . . ?
C10 C11 C14 C18 146.1(12) . . . . ?
C12 C11 C14 C15 150.0(12) . . . . ?
C10 C11 C14 C15 -31.9(16) . . . . ?
O17 N6 O15 O16 -168(2) 10_566 . . 10_566 ?
O17 N6 O15 O16 -124.0(19) . . . 10_566 ?
O16 N6 O15 O16 64(3) . . . 10_566 ?
O17 N6 O15 O17 44(3) . . . 10_566 ?
O16 N6 O15 O17 -127.8(18) . . . 10_566 ?
O16 N6 O15 O17 168(2) 10_566 . . 10_566 ?
O17 N6 O15 La2 132.1(17) 10_566 . . . ?
O17 N6 O15 La2 176.4(14) . . . . ?
O16 N6 O15 La2 4.3(19) . . . . ?
O16 N6 O15 La2 -59.6(15) 10_566 . . . ?
C18 C14 C15 C16 3.7(17) . . . . ?
C11 C14 C15 C16 -178.3(11) . . . . ?
O17 N6 O16 O15 100(3) 10_566 . . 10_566 ?
O17 N6 O16 O15 14(3) . . . 10_566 ?
O16 N6 O16 O15 -124(2) 10_566 . . 10_566 ?
O15 N6 O16 O15 -174.8(15) . . . 10_566 ?
O17 N6 O16 O16 -136(2) 10_566 . . 10_566 ?
O17 N6 O16 O16 138.1(19) . . . 10_566 ?
O15 N6 O16 O16 -51(2) . . . 10_566 ?
O15 N6 O16 O16 124(2) 10_566 . . 10_566 ?
O17 N6 O16 La2 171.0(17) 10_566 . . 10_566 ?
O17 N6 O16 La2 85(2) . . . 10_566 ?
O16 N6 O16 La2 -52.9(11) 10_566 . . 10_566 ?
O15 N6 O16 La2 -103.8(16) . . . 10_566 ?
O15 N6 O16 La2 71.0(17) 10_566 . . 10_566 ?
O17 N6 O16 La2 -89(2) 10_566 . . . ?
O17 N6 O16 La2 -175.2(17) . . . . ?
O16 N6 O16 La2 46.6(11) 10_566 . . . ?
O15 N6 O16 La2 -4.3(19) . . . . ?
O15 N6 O16 La2 170.5(19) 10_566 . . . ?
C17 N2 C16 C15 -2.3(18) . . . . ?
C19 N2 C16 C15 -179.1(11) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
O16 N6 O17 O17 123(2) . . . 10_566 ?
O16 N6 O17 O17 -119(2) 10_566 . . 10_566 ?
O15 N6 O17 O17 -48(3) . . . 10_566 ?
O15 N6 O17 O17 136(3) 10_566 . . 10_566 ?
O17 N6 O17 O15 -136(2) 10_566 . . 10_566 ?
O16 N6 O17 O15 -13(2) . . . 10_566 ?
O16 N6 O17 O15 105(2) 10_566 . . 10_566 ?
O15 N6 O17 O15 176.4(11) . . . 10_566 ?
C16 N2 C17 C18 0.4(16) . . . . ?
C19 N2 C17 C18 177.3(10) . . . . ?
N2 C17 C18 C14 3.5(17) . . . . ?
C15 C14 C18 C17 -5.4(16) . . . . ?
C11 C14 C18 C17 176.5(10) . . . . ?
C16 N2 C19 C24 63.6(13) . . . . ?
C17 N2 C19 C24 -113.3(11) . . . . ?
C16 N2 C19 C20 -118.5(11) . . . . ?
C17 N2 C19 C20 64.6(12) . . . . ?
C24 C19 C20 C21 -2.0(14) . . . . ?
N2 C19 C20 C21 -179.7(8) . . . . ?
C24 C19 C20 C26' -173.5(17) . . . . ?
N2 C19 C20 C26' 8.8(19) . . . . ?
C19 C20 C21 C22 5.6(14) . . . . ?
C26' C20 C21 C22 177.6(15) . . . . ?
C20 C21 C22 C23 -6.2(14) . . . . ?
C20 C21 C22 C25 173.7(9) . . . . ?
C21 C22 C23 C24 2.9(15) . . . . ?
C25 C22 C23 C24 -177.0(9) . . . . ?
C20 C19 C24 C23 -1.0(16) . . . . ?
N2 C19 C24 C23 176.7(9) . . . . ?
C20 C19 C24 C26 170.1(16) . . . . ?
N2 C19 C24 C26 -12(2) . . . . ?
C22 C23 C24 C19 0.6(16) . . . . ?
C22 C23 C24 C26 -171.1(14) . . . . ?
La1 O3 C25 O4 58.8(13) 14_654 . . . ?
La1 O3 C25 C22 -122.0(8) 14_654 . . . ?
La1 O4 C25 O3 9.2(14) 13_554 . . . ?
La1 O4 C25 C22 -170.1(5) 13_554 . . . ?
C23 C22 C25 O3 7.7(12) . . . . ?
C21 C22 C25 O3 -172.2(8) . . . . ?
C23 C22 C25 O4 -173.0(8) . . . . ?
C21 C22 C25 O4 7.1(12) . . . . ?
O12 N5 O13 La2 -6(5) . . . . ?
O14 N5 O13 La2 -175(5) . . . . ?
O14 N5 O12 La2 176(4) . . . . ?
O13 N5 O12 La2 5(5) . . . . ?
O5 N3 O6 La1 -12.7(18) . . . . ?
O7 N3 O6 La1 156.7(13) . . . . ?
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 0.107 83 9 ' '
2 0.000 0.000 0.500 651 281 ' '
3 0.000 0.000 0.893 82 9 ' '
4 0.333 0.667 0.167 653 281 ' '
5 0.333 0.667 0.559 82 9 ' '
6 0.333 0.667 0.774 81 9 ' '
7 0.667 0.333 0.833 654 281 ' '
8 0.667 0.333 0.226 81 9 ' '
9 0.667 0.333 0.441 82 9 ' '
