#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180044 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/38/7033829.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_7033829
loop_
_publ_author_name
'Mahmudov, Kamran T.'
'Guedes da Silva, M Fátima C'
'Sutradhar, Manas'
'Kopylovich, Maximilian N.'
'Huseynov, Fatali E.'
'Shamilov, Nazim T.'
'Voronina, Anna A.'
'Buslaeva, Tatyana M.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Lanthanide derivatives comprising arylhydrazones of β-diketones:
 cooperative E/Z isomerization and catalytic activity in nitroaldol
 reaction.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5602
_journal_page_last               5610
_journal_paper_doi               10.1039/c4dt03788j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C56 H76 K2 La2 N16 O42 S4'
_chemical_formula_sum            'C56 H76 K2 La2 N16 O42 S4'
_chemical_formula_weight         2129.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-08-22 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.914(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.033(5)
_cell_length_b                   12.727(6)
_cell_length_c                   25.692(5)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.90
_cell_measurement_theta_min      2.41
_cell_volume                     10770(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2137
_diffrn_reflns_av_unetI/netI     0.3147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.744
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'SEALED TUBE'
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.084
_platon_squeeze_details
;
;
_refine_diff_density_max         1.947
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00059(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3802
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03788j2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033829--7033830.cif.
;
_cod_database_code               7033829
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.919
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
C1 C 0.1071(3) 0.2823(6) 0.5585(3) 0.051(4) Uani 1 1 d G . . . .
C2 C 0.1047(3) 0.2158(5) 0.5145(4) 0.051(4) Uani 1 1 d G . . . .
C3 C 0.0987(3) 0.2574(8) 0.4623(3) 0.057(4) Uani 1 1 d G . . . .
H3 H 0.0971 0.2129 0.4329 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0951(4) 0.3654(8) 0.4540(3) 0.075(5) Uani 1 1 d G . . . .
C5 C 0.0975(3) 0.4318(5) 0.4980(4) 0.070(5) Uani 1 1 d G . . . .
H5 H 0.0951 0.5041 0.4924 0.085 Uiso 1 1 calc R U . . .
C6 C 0.1035(3) 0.3903(5) 0.5502(3) 0.051(4) Uani 1 1 d G . . . .
C7 C 0.1159(8) 0.7565(16) 0.5713(10) 0.137(9) Uani 1 1 d . U . . .
H11A H 0.1165 0.6938 0.5508 0.205 Uiso 1 1 calc R U . . .
H11B H 0.1386 0.8001 0.5730 0.205 Uiso 1 1 calc R U . . .
H11C H 0.0911 0.7941 0.5532 0.205 Uiso 1 1 calc R U . . .
C8 C 0.1180(8) 0.7291(15) 0.6263(11) 0.121(8) Uani 1 1 d . U . . .
C9 C 0.1143(6) 0.6174(10) 0.6373(8) 0.079(6) Uani 1 1 d D U . . .
C10 C 0.1176(7) 0.5707(16) 0.6914(7) 0.093(7) Uani 1 1 d D . . . .
C11 C 0.1276(8) 0.6478(16) 0.7415(9) 0.155(10) Uani 1 1 d . U . . .
H61A H 0.1448 0.7032 0.7369 0.233 Uiso 1 1 calc R U . . .
H61B H 0.1414 0.6104 0.7752 0.233 Uiso 1 1 calc R U . . .
H61C H 0.1029 0.6773 0.7434 0.233 Uiso 1 1 calc R U . . .
C21 C 0.2072(4) 0.3042(8) 0.5948(5) 0.033(3) Uani 1 1 d . . . . .
C22 C 0.2033(4) 0.3034(9) 0.5371(4) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.1976(5) 0.3898(9) 0.5066(5) 0.043(4) Uani 1 1 d . . . . .
H23 H 0.1947 0.3848 0.4693 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1960(5) 0.4860(8) 0.5291(5) 0.042(4) Uani 1 1 d . . . . .
C25 C 0.2008(4) 0.4955(9) 0.5831(6) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.2010 0.5621 0.5980 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2057(4) 0.4070(9) 0.6176(5) 0.034(3) Uani 1 1 d . . . . .
C27 C 0.2050(6) -0.1128(10) 0.4552(6) 0.088(6) Uani 1 1 d . U . . .
H27A H 0.1777 -0.1245 0.4307 0.132 Uiso 1 1 calc R U . . .
H27B H 0.2116 -0.1635 0.4846 0.132 Uiso 1 1 calc R U . . .
H27C H 0.2234 -0.1199 0.4350 0.132 Uiso 1 1 calc R U . . .
C28 C 0.2083(5) -0.0068(10) 0.4785(5) 0.050(4) Uani 1 1 d . . . . .
C29 C 0.1972(5) 0.0841(9) 0.4457(4) 0.043(4) Uani 1 1 d . . . . .
C30 C 0.1862(4) 0.0840(10) 0.3847(5) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.1814(5) 0.1889(9) 0.3535(5) 0.045(4) Uani 1 1 d . . . . .
H31A H 0.2060 0.2291 0.3683 0.068 Uiso 1 1 calc R U . . .
H31B H 0.1592 0.2277 0.3578 0.068 Uiso 1 1 calc R U . . .
H31C H 0.1762 0.1756 0.3149 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2238(8) -0.0870(14) 0.6480(6) 0.089(7) Uani 1 1 d . . . . .
H41 H 0.2036 -0.1366 0.6326 0.107 Uiso 1 1 calc R U . . .
C42 C 0.2902(7) -0.0358(17) 0.6650(7) 0.121(9) Uani 1 1 d . . . . .
H42A H 0.3079 -0.0442 0.6438 0.182 Uiso 1 1 calc R U . . .
H42B H 0.3056 -0.0430 0.7037 0.182 Uiso 1 1 calc R U . . .
H42C H 0.2779 0.0326 0.6582 0.182 Uiso 1 1 calc R U . . .
C43 C 0.2682(7) -0.2080(13) 0.6276(8) 0.116(8) Uani 1 1 d . . . . .
H43A H 0.2832 -0.1945 0.6033 0.175 Uiso 1 1 calc R U . . .
H43B H 0.2430 -0.2418 0.6073 0.175 Uiso 1 1 calc R U . . .
H43C H 0.2838 -0.2529 0.6573 0.175 Uiso 1 1 calc R U . . .
C50 C 0.1149(6) 0.2634(12) 0.7436(7) 0.087(7) Uani 1 1 d . . . . .
H40 H 0.1055 0.3093 0.7138 0.105 Uiso 1 1 calc R U . . .
C51 C 0.1195(7) 0.2355(19) 0.8398(8) 0.144(10) Uani 1 1 d . . . . .
H51A H 0.0983 0.1999 0.8485 0.216 Uiso 1 1 calc R U . . .
H51B H 0.1315 0.2879 0.8675 0.216 Uiso 1 1 calc R U . . .
H51C H 0.1399 0.1857 0.8391 0.216 Uiso 1 1 calc R U . . .
C52 C 0.0778(10) 0.372(2) 0.7923(11) 0.190(12) Uani 1 1 d . U . . .
H52A H 0.0617 0.3513 0.8143 0.285 Uiso 1 1 calc R U . . .
H52B H 0.0603 0.3910 0.7559 0.285 Uiso 1 1 calc R U . . .
H52C H 0.0947 0.4302 0.8094 0.285 Uiso 1 1 calc R U . . .
N1 N 0.1069(5) 0.4556(8) 0.5979(5) 0.074(5) Uani 1 1 d . . . . .
H1 H 0.1075 0.4273 0.6286 0.089 Uiso 1 1 calc R U . . .
N2 N 0.1088(5) 0.5570(9) 0.5939(6) 0.086(5) Uani 1 1 d . . . . .
N3 N 0.0898(6) 0.4095(16) 0.4008(8) 0.120(7) Uani 1 1 d . U . . .
N4 N 0.2045(3) 0.2001(7) 0.5168(4) 0.034(2) Uani 1 1 d . U . . .
H4 H 0.2103 0.1484 0.5397 0.041 Uiso 1 1 calc R U . . .
N5 N 0.1969(3) 0.1818(7) 0.4646(4) 0.036(3) Uani 1 1 d . U . . .
N6 N 0.1873(5) 0.5800(9) 0.4956(5) 0.071(5) Uani 1 1 d . . . . .
N40 N 0.2602(5) -0.1120(10) 0.6496(5) 0.058(4) Uani 1 1 d . . . . .
N50 N 0.1035(6) 0.2834(13) 0.7883(7) 0.109(6) Uani 1 1 d . U . . .
O1 O 0.1106(3) 0.2445(6) 0.6079(3) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.1071(5) 0.4831(9) 0.6947(5) 0.097(5) Uani 1 1 d . . . . .
K1B K 0.0403(4) -0.0404(8) 0.6060(4) 0.028(4) Uani 0.215(6) 1 d . U P A 2
O3 O 0.1230(6) 0.7925(10) 0.6632(7) 0.158(7) Uani 1 1 d . U . . .
O4 O 0.0824(6) 0.5023(13) 0.3944(7) 0.160(7) Uani 1 1 d . U . . .
O5 O 0.0913(6) 0.3476(12) 0.3629(6) 0.133(6) Uani 1 1 d . . . . .
O6 O 0.2111(3) 0.2203(5) 0.6226(3) 0.033(2) Uani 1 1 d . . . . .
O7 O 0.1822(3) 0.0010(7) 0.3591(3) 0.062(3) Uani 1 1 d . . . . .
O8 O 0.2203(3) 0.0020(6) 0.5302(4) 0.053(3) Uani 1 1 d . . . . .
O9 O 0.1781(4) 0.5706(8) 0.4456(5) 0.088(4) Uani 1 1 d . . . . .
O10 O 0.1871(5) 0.6653(7) 0.5170(4) 0.100(5) Uani 1 1 d . . . . .
O11 O 0.1448(3) 0.0631(6) 0.5722(3) 0.053(3) Uani 1 1 d . . . . .
O12 O 0.0721(3) 0.0411(7) 0.5342(4) 0.059(3) Uani 1 1 d . . . . .
O13 O 0.1118(3) 0.0334(7) 0.4723(3) 0.064(3) Uani 1 1 d . . . . .
O21 O 0.1805(3) 0.3450(5) 0.6929(3) 0.033(2) Uani 1 1 d . . . . .
O22 O 0.2053(3) 0.5227(5) 0.6979(3) 0.040(2) Uani 1 1 d . . . . .
O23 O 0.2522(3) 0.3783(5) 0.7186(3) 0.037(2) Uani 1 1 d . . . . .
O40 O 0.2131(3) -0.0049(7) 0.6646(3) 0.053(3) Uani 1 1 d . . . . .
O50 O 0.1355(3) 0.1939(7) 0.7392(4) 0.053(3) Uani 1 1 d . . . . .
O60 O 0.2375(3) 0.1765(5) 0.7504(3) 0.040(2) Uani 1 1 d . . . . .
O70 O 0.1805(3) 0.0051(5) 0.7509(3) 0.041(2) Uani 1 1 d . . . . .
O80 O 0.1093(3) 0.0128(6) 0.6533(3) 0.056(3) Uani 1 1 d . . . . .
S1 S 0.10930(13) 0.0774(3) 0.52339(14) 0.0508(11) Uani 1 1 d . . . . .
S2 S 0.21157(12) 0.4139(2) 0.68690(12) 0.0344(9) Uani 1 1 d . . . . .
La1 La 0.16964(3) 0.14190(5) 0.67198(3) 0.0295(3) Uani 1 1 d . . . . .
K1 K -0.00414(11) 0.0668(2) 0.50694(13) 0.0341(11) Uani 0.785(6) 1 d . U P A 1
H60A H 0.2587 0.1354 0.7437 0.051 Uiso 1 1 d . U . . .
H60C H 0.2445 0.2500 0.7501 0.051 Uiso 1 1 d . U . . .
H70A H 0.2012 -0.0446 0.7500 0.051 Uiso 1 1 d . U . . .
H70C H 0.1907 0.0416 0.7866 0.051 Uiso 1 1 d . U . . .
H80A H 0.1223 -0.0507 0.6477 0.041 Uiso 1 1 d . U . . .
H80B H 0.1090 0.0062 0.6909 0.041 Uiso 1 1 d . U . . .
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'
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'
S S 0.1246 0.1234 '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'
K K 0.2009 0.2494 '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'
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
O1 C1 C2 121.2(6) . .
O1 C1 C6 118.6(6) . .
C2 C1 C6 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 S1 121.4(5) . .
C3 C2 S1 118.6(5) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 N3 119.3(12) . .
C3 C4 N3 120.6(12) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 N1 122.6(7) . .
C1 C6 N1 117.4(7) . .
C8 C7 H11A 109.5 . .
C8 C7 H11B 109.5 . .
H11A C7 H11B 109.5 . .
C8 C7 H11C 109.5 . .
H11A C7 H11C 109.5 . .
H11B C7 H11C 109.5 . .
O3 C8 C7 124(2) . .
O3 C8 C9 120(2) . .
C7 C8 C9 116.7(18) . .
N2 C9 C8 113.7(17) . .
N2 C9 C10 120.3(13) . .
C8 C9 C10 126.0(18) . .
O2 C10 C9 121.2(16) . .
O2 C10 C11 121.3(18) . .
C9 C10 C11 116.5(18) . .
C10 C11 H61A 109.5 . .
C10 C11 H61B 109.5 . .
H61A C11 H61B 109.5 . .
C10 C11 H61C 109.5 . .
H61A C11 H61C 109.5 . .
H61B C11 H61C 109.5 . .
O6 C21 C22 122.0(10) . .
O6 C21 C26 123.2(10) . .
C22 C21 C26 114.8(10) . .
C23 C22 N4 124.6(10) . .
C23 C22 C21 123.1(11) . .
N4 C22 C21 112.3(9) . .
C22 C23 C24 120.8(11) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 120.7(10) . .
C25 C24 N6 117.9(11) . .
C23 C24 N6 121.4(11) . .
C24 C25 C26 121.5(11) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C21 119.0(11) . .
C25 C26 S2 123.7(9) . .
C21 C26 S2 117.3(8) . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O8 C28 C29 119.1(10) . .
O8 C28 C27 117.8(12) . .
C29 C28 C27 123.1(12) . .
N5 C29 C28 125.7(10) . .
N5 C29 C30 110.7(10) . .
C28 C29 C30 123.6(10) . .
O7 C30 C29 120.6(11) . .
O7 C30 C31 119.7(10) . .
C29 C30 C31 119.6(10) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O40 C41 N40 127(2) . .
O40 C41 H41 116.4 . .
N40 C41 H41 116.4 . .
N40 C42 H42A 109.5 . .
N40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N40 C43 H43A 109.5 . .
N40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O50 C50 N50 126.2(16) . .
O50 C50 H40 116.9 . .
N50 C50 H40 116.9 . .
N50 C51 H51A 109.5 . .
N50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N50 C52 H52A 109.5 . .
N50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N2 N1 C6 119.7(12) . .
N2 N1 H1 120.2 . .
C6 N1 H1 120.2 . .
N1 N2 C9 120.8(14) . .
O4 N3 O5 124.5(19) . .
O4 N3 C4 118(2) . .
O5 N3 C4 117.7(17) . .
N5 N4 C22 121.7(9) . .
N5 N4 H4 119.2 . .
C22 N4 H4 119.2 . .
N4 N5 C29 121.3(9) . .
O9 N6 O10 121.6(11) . .
O9 N6 C24 118.3(12) . .
O10 N6 C24 120.1(11) . .
C41 N40 C42 118.6(16) . .
C41 N40 C43 121.6(18) . .
C42 N40 C43 119.0(18) . .
C50 N50 C51 125.5(19) . .
C50 N50 C52 124(2) . .
C51 N50 C52 109.2(17) . .
C1 O1 La1 126.9(7) . .
O80 K1B O12 69.9(4) . .
O80 K1B H80A 20.7(2) . .
O12 K1B H80A 69.9(4) . .
O80 K1B H80B 20.9(2) . .
O12 K1B H80B 90.4(4) . .
H80A K1B H80B 32.78(15) . .
C21 O6 La1 132.1(8) . .
S1 O11 La1 134.7(6) . .
S1 O12 K1 144.1(6) . .
S1 O12 K1 144.2(5) . 5_556
S1 O12 K1B 147.5(7) . .
S2 O21 La1 129.3(4) . .
C41 O40 La1 159.9(13) . .
C50 O50 La1 136.2(10) . .
La1 O60 H60A 109.00 . .
La1 O60 H60C 109.00 . .
H60A O60 H60C 108.00 . .
La1 O70 H70A 109.00 . .
La1 O70 H70C 109.00 . .
H70A O70 H70C 107.00 . .
K1B O80 La1 152.8(5) . .
K1B O80 H80A 97.7(6) . .
La1 O80 H80A 99.00 . .
K1B O80 H80B 97.3(7) . .
La1 O80 H80B 99.00 . .
H80A O80 H80B 104.00 . .
O11 S1 O13 115.8(6) . .
O11 S1 O12 110.3(6) . .
O13 S1 O12 111.8(6) . .
O11 S1 C2 104.4(5) . .
O13 S1 C2 107.3(5) . .
O12 S1 C2 106.5(6) . .
O22 S2 O21 113.0(5) . .
O22 S2 O23 112.1(5) . .
O21 S2 O23 112.3(5) . .
O22 S2 C26 106.2(5) . .
O21 S2 C26 104.5(5) . .
O23 S2 C26 108.2(6) . .
O6 La1 O40 77.1(3) . .
O6 La1 O50 139.4(3) . .
O40 La1 O50 135.1(3) . .
O6 La1 O1 87.1(3) . .
O40 La1 O1 137.3(3) . .
O50 La1 O1 80.5(3) . .
O6 La1 O60 77.5(3) . .
O40 La1 O60 76.1(3) . .
O50 La1 O60 86.9(3) . .
O1 La1 O60 138.9(2) . .
O6 La1 O80 139.0(2) . .
O40 La1 O80 89.5(3) . .
O50 La1 O80 75.1(3) . .
O1 La1 O80 76.8(3) . .
O60 La1 O80 136.9(3) . .
O6 La1 O70 136.4(3) . .
O40 La1 O70 67.8(3) . .
O50 La1 O70 67.4(3) . .
O1 La1 O70 136.4(3) . .
O60 La1 O70 69.8(3) . .
O80 La1 O70 67.2(3) . .
O6 La1 O11 72.8(3) . .
O40 La1 O11 68.9(3) . .
O50 La1 O11 134.6(3) . .
O1 La1 O11 68.5(3) . .
O60 La1 O11 138.0(3) . .
O80 La1 O11 66.2(3) . .
O70 La1 O11 114.8(2) . .
O6 La1 O21 68.7(2) . .
O40 La1 O21 135.2(3) . .
O50 La1 O21 70.8(3) . .
O1 La1 O21 69.9(2) . .
O60 La1 O21 69.1(2) . .
O80 La1 O21 135.3(3) . .
O70 La1 O21 121.6(2) . .
O11 La1 O21 123.5(2) . .
K1 K1 O12 72.8(3) 5_556 .
K1 K1 O12 67.0(3) 5_556 5_556
O12 K1 O12 139.8(2) . 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.324(9) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 S1 1.776(7) .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 N3 1.431(17) .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 N1 1.452(13) .
C7 C8 1.43(3) .
C7 H11A 0.9600 .
C7 H11B 0.9600 .
C7 H11C 0.9600 .
C8 O3 1.21(2) .
C8 C9 1.46(2) .
C9 N2 1.313(19) .
C9 C10 1.479(16) .
C10 O2 1.19(2) .
C10 C11 1.56(2) .
C11 H61A 0.9600 .
C11 H61B 0.9600 .
C11 H61C 0.9600 .
C21 O6 1.266(12) .
C21 C22 1.441(15) .
C21 C26 1.442(15) .
C22 C23 1.325(15) .
C22 N4 1.420(13) .
C23 C24 1.364(15) .
C23 H23 0.9300 .
C24 C25 1.343(16) .
C24 N6 1.445(14) .
C25 C26 1.407(15) .
C25 H25 0.9300 .
C26 S2 1.725(12) .
C27 C28 1.465(16) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O8 1.254(13) .
C28 C29 1.405(16) .
C29 N5 1.335(13) .
C29 C30 1.480(15) .
C30 O7 1.227(13) .
C30 C31 1.538(16) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C41 O40 1.23(2) .
C41 N40 1.30(2) .
C41 H41 0.9300 .
C42 N40 1.39(2) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 N40 1.414(18) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C50 O50 1.170(17) .
C50 N50 1.365(19) .
C50 H40 0.9300 .
C51 N50 1.39(2) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N50 1.46(3) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
N1 N2 1.298(14) .
N1 H1 0.8600 .
N3 O4 1.21(2) .
N3 O5 1.27(2) .
N4 N5 1.297(11) .
N4 H4 0.8600 .
N6 O9 1.219(14) .
N6 O10 1.219(14) .
O1 La1 2.525(8) .
K1B O80 2.402(16) .
K1B O12 2.667(15) .
K1B H80A 2.705(13) .
K1B H80B 2.705(12) .
O6 La1 2.442(8) .
O11 S1 1.447(9) .
O11 La1 2.610(8) .
O12 S1 1.497(11) .
O12 K1 2.540(11) .
O12 K1 2.636(11) 5_556
O13 S1 1.456(9) .
O21 S2 1.446(9) .
O21 La1 2.641(7) .
O22 S2 1.445(7) .
O23 S2 1.451(9) .
O40 La1 2.458(9) .
O50 La1 2.502(9) .
O60 La1 2.579(8) .
O60 H60A 0.970 .
O60 H60C 0.970 .
O70 La1 2.600(7) .
O70 H70A 0.970 .
O70 H70C 0.980 .
O80 La1 2.590(9) .
O80 H80A 0.960 .
O80 H80B 0.970 .
K1 K1 1.782(6) 5_556
K1 O12 2.636(11) 5_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H11A N2 0.96 2.13 2.64(2) 111.5 .
C11 H61A O3 0.96 2.12 2.69(3) 117.1 .
C27 H27A O7 0.96 2.48 2.735(17) 94.9 .
C27 H27B O10 0.96 2.58 3.401(17) 143.3 1_545
C31 H31C O23 0.96 3.00 3.537(16) 117.0 7_556
C42 H42A O9 0.96 2.53 3.41(2) 153.2 7_556
C43 H43A O9 0.96 2.66 3.54(2) 153.5 7_556
C50 H40 O2 0.93 2.27 3.040(19) 139.6 .
C52 H52C O4 0.96 2.52 3.03(3) 113.7 6_566
N1 H1 O2 0.86 1.85 2.509(16) 132.6 .
N4 H4 O8 0.86 1.93 2.579(12) 131.6 .
O60 H60A O22 0.970 2.150 2.792(11) 122.5(5) 4_546
O60 H60C O23 0.970 1.880 2.794(10) 156.00 .
O60 H60C S2 0.970 2.650 3.407(8) 135.00 .
O70 H70A O23 0.970 1.840 2.744(12) 153.9(5) 4_546
O70 H70A S2 0.970 2.980 3.753(10) 137.8(5) 4_546
O70 H70C O7 0.980 2.060 2.762(11) 127.0(5) 6_556
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 -0.020 0.000 1356 579 ' '
2 0.500 -0.006 0.272 1356 579 ' '
