#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:47:08 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304905 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720065.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_7720065
loop_
_publ_author_name
'Siakalli, Christina'
'Osborne, Bradley E.'
'Brown, Ryan K.'
'Rocco, Claudia'
'Weiss, Dominik'
'García-España, Enrique V'
'Grundler, Pascal V.'
'Moiseeva, Anzhelika N.'
'Talip, Zeynep'
'van der Meulen, Nicholas P.'
'Ma, Michelle T.'
'Long, Nicholas J.'
_publ_section_title
;
 Hydroxyquinoline-functionalised aza-crown macrocycles for lanthanide
 coordination.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3413
_journal_page_last               3421
_journal_paper_doi               10.1039/d5dt03015c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C32 H39 La N4 O6, 2(Cl O4)'
_chemical_formula_sum            'C32 H39 Cl2 La N4 O14'
_chemical_formula_weight         913.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.809(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3932(4)
_cell_length_b                   11.4737(2)
_cell_length_c                   16.2053(4)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      73.4430
_cell_measurement_theta_min      4.4690
_cell_volume                     3567.43(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -14.00   1.0000    3.3100
omega____ theta____ kappa____ phi______ frames
    -      -42.3568  -57.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega -117.00  -18.00   1.0000    3.3100
omega____ theta____ kappa____ phi______ frames
    -      -42.3568  -38.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   77.00   1.0000    3.3100
omega____ theta____ kappa____ phi______ frames
    -       42.3568 -125.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega   45.00  129.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513  -77.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  103.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  111.00  174.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   77.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   77.00  105.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   61.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   78.00  171.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega   73.00   99.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   73.00   99.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   74.00  164.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513  125.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   74.00  171.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 13 omega  103.00  167.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   77.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
 14 omega   73.00   98.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513   77.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   86.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513 -125.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   58.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      105.7513  -30.0000 -180.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21197
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.696
_diffrn_reflns_theta_min         4.490
_exptl_absorpt_coefficient_mu    11.283
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.2562
_exptl_crystal_size_mid          0.2059
_exptl_crystal_size_min          0.0689
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6886
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+2.3156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5382
_reflns_number_total             6886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03015c2.cif
_cod_data_source_block           La-KHQ-2ClO4
_cod_depositor_comments
'Adding full bibliography for 7720064--7720065.cif.'
_cod_original_cell_volume        3567.43(14)
_cod_database_code               7720065
_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.
;
_shelx_estimated_absorpt_t_max   0.510
_shelx_estimated_absorpt_t_min   0.160
_olex2_refinement_description
;
1. Restrained distances
 O8-H8
 0.9 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,
 H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B),
 C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C19(H19),
 C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
La1 La 0.20637(2) 0.34391(2) 0.60476(2) 0.02397(8) Uani 1 1 d . . . . .
N2 N 0.31984(17) 0.2288(3) 0.6060(3) 0.0245(8) Uani 1 1 d . . . . .
C3 C 0.3219(2) 0.1136(4) 0.6131(3) 0.0282(9) Uani 1 1 d . . . . .
C4 C 0.3852(2) 0.0515(4) 0.6443(4) 0.0369(11) Uani 1 1 d . . . . .
H4 H 0.384935 -0.031147 0.648176 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4463(2) 0.1106(5) 0.6687(4) 0.0384(11) Uani 1 1 d . . . . .
H5 H 0.489016 0.069343 0.692167 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4473(2) 0.2332(4) 0.6595(3) 0.0322(10) Uani 1 1 d . . . . .
C7 C 0.3810(2) 0.2885(4) 0.6265(3) 0.0246(9) Uani 1 1 d . . . . .
C8 C 0.3778(2) 0.4105(4) 0.6108(3) 0.0290(10) Uani 1 1 d . . . . .
O8 O 0.31177(15) 0.4560(3) 0.5767(2) 0.0282(7) Uani 1 1 d D . . . .
H8 H 0.313(3) 0.522(4) 0.550(5) 0.07(2) Uiso 1 1 d D . . . .
C9 C 0.4373(2) 0.4755(4) 0.6283(4) 0.0347(11) Uani 1 1 d . . . . .
H9 H 0.434782 0.557229 0.618316 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5027(2) 0.4188(5) 0.6616(4) 0.0390(12) Uani 1 1 d . . . . .
H10 H 0.543971 0.463592 0.672454 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5084(2) 0.3025(5) 0.6786(4) 0.0396(12) Uani 1 1 d . . . . .
H11 H 0.553096 0.267691 0.703065 0.048 Uiso 1 1 calc R U . . .
N12 N 0.30091(18) 0.3873(3) 0.7607(3) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.3341(2) 0.4867(4) 0.7879(3) 0.0284(9) Uani 1 1 d . . . . .
C14 C 0.3962(2) 0.4920(4) 0.8611(4) 0.0344(11) Uani 1 1 d . . . . .
H14 H 0.418514 0.564777 0.879554 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4241(2) 0.3921(5) 0.9053(4) 0.0377(11) Uani 1 1 d . . . . .
H15 H 0.467118 0.394856 0.952520 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3885(2) 0.2844(4) 0.8803(3) 0.0307(10) Uani 1 1 d . . . . .
C17 C 0.3254(2) 0.2878(4) 0.8081(3) 0.0257(9) Uani 1 1 d . . . . .
C18 C 0.2819(2) 0.1873(4) 0.7798(3) 0.0271(9) Uani 1 1 d . . . . .
O18 O 0.22262(15) 0.1992(3) 0.7139(2) 0.0280(7) Uani 1 1 d . . . . .
C19 C 0.3051(2) 0.0848(4) 0.8266(3) 0.0312(10) Uani 1 1 d . . . . .
H19 H 0.277443 0.016370 0.810834 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3685(3) 0.0806(5) 0.8963(4) 0.0385(12) Uani 1 1 d . . . . .
H20 H 0.382938 0.008714 0.925957 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4109(2) 0.1771(4) 0.9235(3) 0.0349(11) Uani 1 1 d . . . . .
H21 H 0.454208 0.171382 0.970151 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2533(2) 0.0496(4) 0.5850(3) 0.0308(10) Uani 1 1 d . . . . .
H22A H 0.257863 -0.024031 0.555583 0.037 Uiso 1 1 calc R U . . .
H22B H 0.241047 0.029707 0.637441 0.037 Uiso 1 1 calc R U . . .
N23 N 0.19688(19) 0.1210(3) 0.5244(3) 0.0290(8) Uani 1 1 d . . . . .
C24 C 0.2085(3) 0.1323(5) 0.4393(3) 0.0361(11) Uani 1 1 d . . . . .
H24A H 0.200069 0.055933 0.409109 0.043 Uiso 1 1 calc R U . . .
H24B H 0.257660 0.154062 0.450234 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1619(3) 0.2218(4) 0.3807(3) 0.0352(11) Uani 1 1 d . . . . .
H25A H 0.174627 0.232989 0.327494 0.042 Uiso 1 1 calc R U . . .
H25B H 0.112728 0.195872 0.362453 0.042 Uiso 1 1 calc R U . . .
O26 O 0.17056(16) 0.3297(3) 0.4294(2) 0.0316(7) Uani 1 1 d . . . . .
C27 C 0.1273(3) 0.4182(5) 0.3743(4) 0.0450(13) Uani 1 1 d . . . . .
H27A H 0.077733 0.402988 0.366168 0.054 Uiso 1 1 calc R U . . .
H27B H 0.132912 0.417334 0.315923 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1485(3) 0.5335(5) 0.4167(4) 0.0405(12) Uani 1 1 d . . . . .
H28A H 0.196090 0.553022 0.417911 0.049 Uiso 1 1 calc R U . . .
H28B H 0.116236 0.594576 0.382936 0.049 Uiso 1 1 calc R U . . .
O29 O 0.14699(19) 0.5292(3) 0.5038(2) 0.0408(8) Uani 1 1 d . . . . .
C30 C 0.1420(3) 0.6419(5) 0.5404(4) 0.0456(14) Uani 1 1 d . . . . .
C31 C 0.2066(3) 0.6702(4) 0.6168(4) 0.0379(12) Uani 1 1 d . . . . .
H31A H 0.245229 0.685879 0.594425 0.045 Uiso 1 1 calc R U . . .
H31B H 0.198124 0.742451 0.645112 0.045 Uiso 1 1 calc R U . . .
N32 N 0.22838(19) 0.5775(3) 0.6837(3) 0.0278(8) Uani 1 1 d . . . . .
C33 C 0.3032(2) 0.5941(4) 0.7363(4) 0.0321(10) Uani 1 1 d . . . . .
H33A H 0.307888 0.660319 0.777078 0.038 Uiso 1 1 calc R U . . .
H33B H 0.329332 0.613592 0.696638 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1895(2) 0.5819(4) 0.7464(3) 0.0321(10) Uani 1 1 d . . . . .
H34A H 0.189451 0.663282 0.766591 0.038 Uiso 1 1 calc R U . . .
H34B H 0.214668 0.533937 0.798271 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1152(3) 0.5397(4) 0.7098(4) 0.0349(11) Uani 1 1 d . . . . .
O36 O 0.11359(15) 0.4280(3) 0.6683(2) 0.0324(7) Uani 1 1 d . . . . .
C37 C 0.0435(2) 0.3869(5) 0.6266(4) 0.0402(12) Uani 1 1 d . . . . .
H37A H 0.023905 0.420105 0.566857 0.048 Uiso 1 1 calc R U . . .
H37B H 0.013850 0.411833 0.660734 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0447(2) 0.2583(5) 0.6218(4) 0.0369(11) Uani 1 1 d . . . . .
H38A H 0.061354 0.225046 0.681764 0.044 Uiso 1 1 calc R U . . .
H38B H -0.002936 0.228572 0.591056 0.044 Uiso 1 1 calc R U . . .
O39 O 0.09034(15) 0.2237(3) 0.5753(2) 0.0291(7) Uani 1 1 d . . . . .
C40 C 0.0966(2) 0.0984(4) 0.5767(3) 0.0318(10) Uani 1 1 d . . . . .
H40A H 0.050057 0.062194 0.562676 0.038 Uiso 1 1 calc R U . . .
H40B H 0.126132 0.072010 0.635792 0.038 Uiso 1 1 calc R U . . .
C41 C 0.1287(2) 0.0632(4) 0.5106(4) 0.0354(11) Uani 1 1 d . . . . .
H41A H 0.135445 -0.022328 0.513283 0.043 Uiso 1 1 calc R U . . .
H41B H 0.096327 0.082879 0.451289 0.043 Uiso 1 1 calc R U . . .
Cl42 Cl 0.34686(6) 0.75278(10) 0.49663(9) 0.0397(3) Uani 1 1 d . . . . .
O43 O 0.3070(2) 0.6456(3) 0.4771(3) 0.0520(10) Uani 1 1 d . . . . .
O44 O 0.3729(3) 0.7641(4) 0.5913(4) 0.0737(14) Uani 1 1 d . . . . .
O45 O 0.3030(2) 0.8486(4) 0.4586(3) 0.0589(11) Uani 1 1 d . . . . .
O46 O 0.4022(2) 0.7449(4) 0.4633(4) 0.0749(16) Uani 1 1 d . . . . .
Cl47 Cl 0.05316(5) 0.84829(10) 0.69179(8) 0.0324(2) Uani 1 1 d . . . . .
O48 O 0.12590(19) 0.8758(4) 0.7170(3) 0.0538(11) Uani 1 1 d . . . . .
O49 O 0.01430(17) 0.9519(3) 0.6953(3) 0.0421(9) Uani 1 1 d . . . . .
O50 O 0.0445(2) 0.7641(3) 0.7530(3) 0.0580(12) Uani 1 1 d . . . . .
O51 O 0.0300(3) 0.8025(4) 0.6060(3) 0.0717(15) Uani 1 1 d . . . . .
H35A H 0.094(2) 0.520(4) 0.759(4) 0.026(12) Uiso 1 1 d . . . . .
H35B H 0.085(3) 0.587(5) 0.664(4) 0.033(14) Uiso 1 1 d . . . . .
H30A H 0.144(3) 0.704(5) 0.509(5) 0.048(17) Uiso 1 1 d . . . . .
H30B H 0.102(3) 0.636(5) 0.553(4) 0.041(16) Uiso 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N2 La1 O8 59.50(10) . . ?
N2 La1 N23 58.75(11) . . ?
N2 La1 O26 84.38(11) . . ?
N2 La1 O29 127.25(11) . . ?
N2 La1 N32 116.47(10) . . ?
O8 La1 N23 106.77(10) . . ?
O8 La1 O26 78.19(10) . . ?
O8 La1 O29 74.93(10) . . ?
O8 La1 N32 67.79(10) . . ?
N12 La1 N2 74.71(11) . . ?
N12 La1 O8 72.86(11) . . ?
N12 La1 N23 121.24(11) . . ?
N12 La1 O26 150.10(10) . . ?
N12 La1 O29 117.39(12) . . ?
N12 La1 N32 57.32(11) . . ?
O18 La1 N2 75.19(11) . . ?
O18 La1 O8 123.22(10) . . ?
O18 La1 N12 63.09(11) . . ?
O18 La1 N23 71.46(11) . . ?
O18 La1 O26 131.82(11) . . ?
O18 La1 O29 157.53(10) . . ?
O18 La1 N32 110.65(11) . . ?
O18 La1 O36 84.36(10) . . ?
O18 La1 O39 70.01(10) . . ?
N23 La1 N32 174.52(10) . . ?
O26 La1 N23 60.67(11) . . ?
O26 La1 O29 60.19(11) . . ?
O26 La1 N32 117.51(11) . . ?
O29 La1 N23 118.84(12) . . ?
O29 La1 N32 61.14(12) . . ?
O36 La1 N2 157.03(12) . . ?
O36 La1 O8 128.16(10) . . ?
O36 La1 N12 86.86(11) . . ?
O36 La1 N23 124.29(10) . . ?
O36 La1 O26 117.58(10) . . ?
O36 La1 O29 73.37(11) . . ?
O36 La1 N32 61.18(10) . . ?
O36 La1 O39 62.72(10) . . ?
O39 La1 N2 117.81(10) . . ?
O39 La1 O8 160.79(10) . . ?
O39 La1 N12 125.97(10) . . ?
O39 La1 N23 61.97(10) . . ?
O39 La1 O26 82.63(10) . . ?
O39 La1 O29 96.39(11) . . ?
O39 La1 N32 123.42(10) . . ?
C3 N2 La1 119.9(3) . . ?
C3 N2 C7 118.7(4) . . ?
C7 N2 La1 118.3(3) . . ?
N2 C3 C4 122.3(4) . . ?
N2 C3 C22 117.4(4) . . ?
C4 C3 C22 120.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 116.0(4) . . ?
C5 C6 C11 125.1(4) . . ?
C11 C6 C7 118.9(4) . . ?
N2 C7 C6 122.8(4) . . ?
N2 C7 C8 118.0(4) . . ?
C8 C7 C6 119.2(4) . . ?
O8 C8 C7 115.2(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 O8 123.7(4) . . ?
La1 O8 H8 131(4) . . ?
C8 O8 La1 118.9(3) . . ?
C8 O8 H8 110(4) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C13 N12 La1 127.1(3) . . ?
C13 N12 C17 118.9(4) . . ?
C17 N12 La1 112.7(3) . . ?
N12 C13 C14 121.9(4) . . ?
N12 C13 C33 116.8(4) . . ?
C14 C13 C33 121.3(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 116.4(4) . . ?
C21 C16 C15 124.6(5) . . ?
C21 C16 C17 118.9(4) . . ?
N12 C17 C16 122.8(4) . . ?
N12 C17 C18 115.0(4) . . ?
C16 C17 C18 122.2(4) . . ?
O18 C18 C17 118.2(4) . . ?
O18 C18 C19 125.2(4) . . ?
C19 C18 C17 116.5(4) . . ?
C18 O18 La1 122.4(3) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.5(5) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 H21 120.7 . . ?
C20 C21 C16 118.5(5) . . ?
C20 C21 H21 120.7 . . ?
C3 C22 H22A 109.4 . . ?
C3 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N23 C22 C3 111.3(4) . . ?
N23 C22 H22A 109.4 . . ?
N23 C22 H22B 109.4 . . ?
C22 N23 La1 106.1(3) . . ?
C22 N23 C24 109.4(4) . . ?
C22 N23 C41 109.3(4) . . ?
C24 N23 La1 109.8(3) . . ?
C24 N23 C41 109.6(4) . . ?
C41 N23 La1 112.6(3) . . ?
N23 C24 H24A 109.1 . . ?
N23 C24 H24B 109.1 . . ?
N23 C24 C25 112.5(4) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
O26 C25 C24 107.9(4) . . ?
O26 C25 H25A 110.1 . . ?
O26 C25 H25B 110.1 . . ?
C25 O26 La1 124.6(3) . . ?
C27 O26 La1 120.2(3) . . ?
C27 O26 C25 109.2(4) . . ?
O26 C27 H27A 110.0 . . ?
O26 C27 H27B 110.0 . . ?
O26 C27 C28 108.6(4) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O29 C28 C27 109.2(4) . . ?
O29 C28 H28A 109.8 . . ?
O29 C28 H28B 109.8 . . ?
C28 O29 La1 118.1(3) . . ?
C28 O29 C30 114.0(4) . . ?
C30 O29 La1 122.4(3) . . ?
O29 C30 C31 111.6(4) . . ?
O29 C30 H30A 117(4) . . ?
O29 C30 H30B 103(4) . . ?
C31 C30 H30A 96(4) . . ?
C31 C30 H30B 115(4) . . ?
H30A C30 H30B 114(5) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N32 C31 C30 114.2(4) . . ?
N32 C31 H31A 108.7 . . ?
N32 C31 H31B 108.7 . . ?
C31 N32 La1 112.0(3) . . ?
C31 N32 C33 108.9(4) . . ?
C31 N32 C34 112.3(4) . . ?
C33 N32 La1 110.0(2) . . ?
C33 N32 C34 106.5(4) . . ?
C34 N32 La1 106.9(3) . . ?
C13 C33 H33A 109.3 . . ?
C13 C33 H33B 109.3 . . ?
N32 C33 C13 111.7(4) . . ?
N32 C33 H33A 109.3 . . ?
N32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N32 C34 H34A 108.6 . . ?
N32 C34 H34B 108.6 . . ?
N32 C34 C35 114.7(4) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 113(3) . . ?
C34 C35 H35B 115(3) . . ?
O36 C35 C34 109.2(3) . . ?
O36 C35 H35A 102(3) . . ?
O36 C35 H35B 104(3) . . ?
H35A C35 H35B 113(4) . . ?
C35 O36 La1 127.2(2) . . ?
C37 O36 La1 115.4(3) . . ?
C37 O36 C35 111.8(3) . . ?
O36 C37 H37A 109.9 . . ?
O36 C37 H37B 109.9 . . ?
O36 C37 C38 108.7(4) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O39 C38 C37 109.1(4) . . ?
O39 C38 H38A 109.9 . . ?
O39 C38 H38B 109.9 . . ?
C38 O39 La1 117.5(3) . . ?
C38 O39 C40 109.7(3) . . ?
C40 O39 La1 116.6(2) . . ?
O39 C40 H40A 110.0 . . ?
O39 C40 H40B 110.0 . . ?
O39 C40 C41 108.5(4) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
N23 C41 C40 112.8(4) . . ?
N23 C41 H41A 109.0 . . ?
N23 C41 H41B 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O44 Cl42 O43 106.6(3) . . ?
O45 Cl42 O43 109.8(3) . . ?
O45 Cl42 O44 110.0(3) . . ?
O46 Cl42 O43 109.0(3) . . ?
O46 Cl42 O44 110.9(4) . . ?
O46 Cl42 O45 110.6(3) . . ?
O48 Cl47 O49 109.7(2) . . ?
O48 Cl47 O50 108.0(3) . . ?
O50 Cl47 O49 109.2(2) . . ?
O51 Cl47 O48 109.3(3) . . ?
O51 Cl47 O49 110.0(3) . . ?
O51 Cl47 O50 110.6(3) . . ?
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 N2 2.659(3) . ?
La1 O8 2.673(3) . ?
La1 N12 2.655(4) . ?
La1 O18 2.365(3) . ?
La1 N23 2.847(4) . ?
La1 O26 2.688(3) . ?
La1 O29 2.706(3) . ?
La1 N32 2.937(4) . ?
La1 O36 2.625(3) . ?
La1 O39 2.639(3) . ?
N2 C3 1.325(6) . ?
N2 C7 1.363(5) . ?
C3 C4 1.409(6) . ?
C3 C22 1.508(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(7) . ?
C6 C7 1.423(6) . ?
C6 C11 1.422(7) . ?
C7 C8 1.420(6) . ?
C8 O8 1.374(5) . ?
C8 C9 1.370(6) . ?
O8 H8 0.88(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9500 . ?
N12 C13 1.323(6) . ?
N12 C17 1.372(6) . ?
C13 C14 1.412(7) . ?
C13 C33 1.503(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(7) . ?
C16 C17 1.416(7) . ?
C16 C21 1.414(7) . ?
C17 C18 1.432(6) . ?
C18 O18 1.322(6) . ?
C18 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N23 1.481(6) . ?
N23 C24 1.482(6) . ?
N23 C41 1.487(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.498(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O26 1.447(6) . ?
O26 C27 1.439(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.486(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O29 1.422(7) . ?
O29 C30 1.440(7) . ?
C30 C31 1.507(9) . ?
C30 H30A 0.88(7) . ?
C30 H30B 0.91(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N32 1.475(6) . ?
N32 C33 1.486(6) . ?
N32 C34 1.487(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(7) . ?
C35 O36 1.443(6) . ?
C35 H35A 1.05(5) . ?
C35 H35B 0.96(6) . ?
O36 C37 1.438(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.478(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O39 1.438(5) . ?
O39 C40 1.443(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.488(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl42 O43 1.449(4) . ?
Cl42 O44 1.449(6) . ?
Cl42 O45 1.419(4) . ?
Cl42 O46 1.410(4) . ?
Cl47 O48 1.434(4) . ?
Cl47 O49 1.441(3) . ?
Cl47 O50 1.438(4) . ?
Cl47 O51 1.410(5) . ?
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 N2 C3 C4 -157.4(4) . . . . ?
La1 N2 C3 C22 23.5(5) . . . . ?
La1 N2 C7 C6 156.9(4) . . . . ?
La1 N2 C7 C8 -25.5(5) . . . . ?
La1 N12 C13 C14 -161.9(3) . . . . ?
La1 N12 C13 C33 17.1(5) . . . . ?
La1 N12 C17 C16 161.6(3) . . . . ?
La1 N12 C17 C18 -19.3(4) . . . . ?
La1 N23 C24 C25 -52.8(4) . . . . ?
La1 N23 C41 C40 -29.1(5) . . . . ?
La1 O26 C27 C28 39.0(5) . . . . ?
La1 O29 C30 C31 38.7(6) . . . . ?
La1 N32 C33 C13 -41.0(4) . . . . ?
La1 N32 C34 C35 -49.0(4) . . . . ?
La1 O36 C37 C38 49.8(5) . . . . ?
La1 O39 C40 C41 -57.4(4) . . . . ?
N2 C3 C4 C5 0.4(8) . . . . ?
N2 C3 C22 N23 21.3(6) . . . . ?
N2 C7 C8 O8 0.6(6) . . . . ?
N2 C7 C8 C9 -178.8(4) . . . . ?
C3 N2 C7 C6 -3.4(7) . . . . ?
C3 N2 C7 C8 174.2(4) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C3 C22 N23 La1 -48.9(4) . . . . ?
C3 C22 N23 C24 69.5(5) . . . . ?
C3 C22 N23 C41 -170.5(4) . . . . ?
C4 C3 C22 N23 -157.9(4) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
C4 C5 C6 C11 -176.4(5) . . . . ?
C5 C6 C7 N2 1.1(7) . . . . ?
C5 C6 C7 C8 -176.5(5) . . . . ?
C5 C6 C11 C10 175.6(5) . . . . ?
C6 C7 C8 O8 178.3(4) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C7 N2 C3 C4 2.6(7) . . . . ?
C7 N2 C3 C22 -176.6(4) . . . . ?
C7 C6 C11 C10 -2.8(8) . . . . ?
C7 C8 O8 La1 24.6(5) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
O8 C8 C9 C10 -178.6(5) . . . . ?
C9 C8 O8 La1 -156.1(4) . . . . ?
C9 C10 C11 C6 2.5(9) . . . . ?
C11 C6 C7 N2 179.6(5) . . . . ?
C11 C6 C7 C8 2.1(7) . . . . ?
N12 C13 C14 C15 0.8(7) . . . . ?
N12 C13 C33 N32 20.4(6) . . . . ?
N12 C17 C18 O18 -1.6(6) . . . . ?
N12 C17 C18 C19 -179.9(4) . . . . ?
C13 N12 C17 C16 -6.1(6) . . . . ?
C13 N12 C17 C18 173.0(4) . . . . ?
C13 C14 C15 C16 -3.4(7) . . . . ?
C14 C13 C33 N32 -160.7(4) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C14 C15 C16 C21 -177.3(5) . . . . ?
C15 C16 C17 N12 3.5(6) . . . . ?
C15 C16 C17 C18 -175.6(4) . . . . ?
C15 C16 C21 C20 175.2(5) . . . . ?
C16 C17 C18 O18 177.5(4) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 N12 C13 C14 3.9(6) . . . . ?
C17 N12 C13 C33 -177.1(4) . . . . ?
C17 C16 C21 C20 -3.3(7) . . . . ?
C17 C18 O18 La1 26.7(5) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
O18 C18 C19 C20 -179.4(4) . . . . ?
C19 C18 O18 La1 -155.2(3) . . . . ?
C19 C20 C21 C16 1.4(7) . . . . ?
C21 C16 C17 N12 -177.9(4) . . . . ?
C21 C16 C17 C18 3.0(7) . . . . ?
C22 C3 C4 C5 179.6(5) . . . . ?
C22 N23 C24 C25 -168.8(4) . . . . ?
C22 N23 C41 C40 88.5(5) . . . . ?
N23 C24 C25 O26 53.6(5) . . . . ?
C24 N23 C41 C40 -151.6(4) . . . . ?
C24 C25 O26 La1 -28.4(5) . . . . ?
C24 C25 O26 C27 179.0(4) . . . . ?
C25 O26 C27 C28 -167.0(4) . . . . ?
O26 C27 C28 O29 -53.7(6) . . . . ?
C27 C28 O29 La1 46.5(5) . . . . ?
C27 C28 O29 C30 -159.1(5) . . . . ?
C28 O29 C30 C31 -114.5(5) . . . . ?
O29 C30 C31 N32 -50.3(6) . . . . ?
C30 C31 N32 La1 37.5(5) . . . . ?
C30 C31 N32 C33 159.5(4) . . . . ?
C30 C31 N32 C34 -82.8(5) . . . . ?
C31 N32 C33 C13 -164.1(4) . . . . ?
C31 N32 C34 C35 74.2(5) . . . . ?
N32 C34 C35 O36 49.8(6) . . . . ?
C33 C13 C14 C15 -178.2(4) . . . . ?
C33 N32 C34 C35 -166.7(4) . . . . ?
C34 N32 C33 C13 74.5(4) . . . . ?
C34 C35 O36 La1 -23.8(6) . . . . ?
C34 C35 O36 C37 -175.9(4) . . . . ?
C35 O36 C37 C38 -154.5(4) . . . . ?
O36 C37 C38 O39 -57.1(6) . . . . ?
C37 C38 O39 La1 38.9(5) . . . . ?
C37 C38 O39 C40 175.1(4) . . . . ?
C38 O39 C40 C41 165.9(4) . . . . ?
O39 C40 C41 N23 55.8(5) . . . . ?
C41 N23 C24 C25 71.4(5) . . . . ?
