# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bt554
_audit_block_doi                 10.5517/cc8gy4s
_database_code_depnum_ccdc_archive 'CCDC 252685'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2005.03.077 2005
_audit_update_record             
;
2004-10-12 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[MEDA]2[CuCl4][Cl]2'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C3 H12 N2), Cl4 Cu, 2(Cl)'
_chemical_formula_sum            'C6 H24 Cl6 Cu N4'
_chemical_formula_weight         428.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   33.632(7)
_cell_length_b                   7.3283(15)
_cell_length_c                   7.1442(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.08(3)
_cell_angle_gamma                90.00
_cell_volume                     1759.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_process_details   'SADABS; SAINT+, 2001'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <0.01
_diffrn_reflns_number            12767
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2024
_reflns_number_gt                1836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART v. 5.626'
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+8.7233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2024
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          2.571
_refine_ls_shift/su_mean         0.031

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
Cu Cu 0.2500 0.7500 0.0000 0.02204(19) Uani 1 2 d S . .
Cl1 Cl 0.24108(3) 0.95853(11) 0.23211(11) 0.0284(2) Uani 1 1 d . . .
Cl2 Cl 0.31783(3) 0.79221(12) 0.02997(13) 0.0300(2) Uani 1 1 d . . .
Cl3 Cl 0.42963(3) 0.29141(14) 0.45822(16) 0.0453(3) Uani 1 1 d . . .
C2 C 0.35373(11) 0.6922(5) 0.5532(6) 0.0330(8) Uani 1 1 d . . .
H2A H 0.3540 0.5636 0.5209 0.040 Uiso 1 1 calc R . .
H2B H 0.3576 0.7026 0.6879 0.040 Uiso 1 1 calc R . .
C3 C 0.38722(11) 0.7887(5) 0.4580(6) 0.0332(8) Uani 1 1 d . . .
H3A H 0.3842 0.7739 0.3233 0.040 Uiso 1 1 calc R . .
H3B H 0.3866 0.9181 0.4864 0.040 Uiso 1 1 calc R . .
C5 C 0.46095(13) 0.7997(7) 0.4513(8) 0.0535(12) Uani 1 1 d . . .
H5A H 0.4600 0.7901 0.3172 0.080 Uiso 1 1 calc R . .
H5B H 0.4847 0.7422 0.5010 0.080 Uiso 1 1 calc R . .
H5C H 0.4610 0.9261 0.4866 0.080 Uiso 1 1 calc R . .
N1 N 0.31488(9) 0.7716(4) 0.4953(5) 0.0323(7) Uani 1 1 d . . .
H1A H 0.3144 0.8890 0.5270 0.048 Uiso 1 1 calc R . .
H1B H 0.2956 0.7127 0.5522 0.048 Uiso 1 1 calc R . .
H1C H 0.3112 0.7611 0.3718 0.048 Uiso 1 1 calc R . .
N4 N 0.42574(10) 0.7085(4) 0.5269(5) 0.0355(7) Uani 1 1 d . . .
H4A H 0.4272 0.7155 0.6527 0.043 Uiso 1 1 calc R . .
H4B H 0.4263 0.5897 0.4954 0.043 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu Cl1 2.2827(8) 7_565 ?
Cu Cl1 2.2827(8) . ?
Cu Cl2 2.3045(10) 7_565 ?
Cu Cl2 2.3045(10) . ?
C2 N1 1.476(5) . ?
C2 C3 1.512(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N4 1.490(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 N4 1.479(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?

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
Cl1 Cu Cl1 180.00(4) 7_565 . ?
Cl1 Cu Cl2 89.91(4) 7_565 7_565 ?
Cl1 Cu Cl2 90.09(4) . 7_565 ?
Cl1 Cu Cl2 90.09(4) 7_565 . ?
Cl1 Cu Cl2 89.91(4) . . ?
Cl2 Cu Cl2 180.00(5) 7_565 . ?
N1 C2 C3 110.9(3) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N4 C3 C2 108.7(3) . . ?
N4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
N4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N4 C3 113.5(3) . . ?
C5 N4 H4A 108.9 . . ?
C3 N4 H4A 108.9 . . ?
C5 N4 H4B 108.9 . . ?
C3 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.102
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_252685-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1717946'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1007/s00269-016-0811-z 2016
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_database_code_ICSD              252685
_chemical_name_systematic        
;
Barium Lead Manganese Iron Titanium Aluminium Zinc Oxide 
(0.32/1.03/6.03/1.35/0.49/0.09/0.04/16)
;
_chemical_formula_sum            
;
Al0.09 Ba0.32 Fe1.35 Mn6.03 O16 Pb1.03 Ti0.49 Zn0.04
;
_cell_length_a                   9.9043
_cell_length_b                   9.9043
_cell_length_c                   2.8986
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     284.34
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_refine_ls_R_factor_all          0.026
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y, x, -z'
2 'y, -x, -z'
3 'x, y, -z'
4 '-x, -y, -z'
5 'y, -x, z'
6 '-y, x, z'
7 '-x, -y, z'
8 'x, y, z'
9 '-y+1/2, x+1/2, -z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 'x+1/2, y+1/2, -z+1/2'
12 '-x+1/2, -y+1/2, -z+1/2'
13 'y+1/2, -x+1/2, z+1/2'
14 '-y+1/2, x+1/2, z+1/2'
15 '-x+1/2, -y+1/2, z+1/2'
16 '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
Ba1 Ba2+ 0.5 0.5 0.5
Pb1 Pb2+ 0.5 0.5 0.5
Pb2 Pb2+ 0.5 0.5 0.259
Mn1 Mn3.8+ 0.1653 0.6502 0.5
Fe1 Fe3+ 0.1653 0.6502 0.5
Ti1 Ti4+ 0.1653 0.6502 0.5
Al1 Al3+ 0.1653 0.6502 0.5
Zn1 Zn2+ 0.1653 0.6502 0.5
O1 O2- 0.1665 0.4585 0.5
O2 O2- 0.2979 0.6536 0

#End of data_252685-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20260127p-1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2526860'
loop_
_audit_author_name
_audit_author_address
'Li-Peng Zhou'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2026-01-29 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H70 Cl0 F30 La4 N18 O52 S10'
_chemical_formula_weight         3705.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.44880(10)
_cell_length_b                   21.1975(3)
_cell_length_c                   24.5357(3)
_cell_angle_alpha                65.2720(10)
_cell_angle_beta                 84.4650(10)
_cell_angle_gamma                81.5820(10)
_cell_volume                     3945.22(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30335
_cell_measurement_theta_min      2.1250
_cell_measurement_theta_max      31.0050

_exptl_crystal_description       platelike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27880
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         20.389
_diffrn_reflns_theta_full        20.389
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7782
_reflns_number_gt                7595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+219.3712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7782
_refine_ls_number_parameters     906
_refine_ls_number_restraints     907
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.1183
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2791
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_1 C 0.238(2) 0.8286(10) 0.5839(9) 0.029(3) Uani 1 1 d . U . . .
C2_1 C 0.179(2) 0.8888(10) 0.5916(9) 0.026(3) Uani 1 1 d . U . . .
H2_1 H 0.127880 0.927847 0.559662 0.032 Uiso 1 1 calc R U . . .
C3_1 C 0.193(2) 0.8920(9) 0.6458(8) 0.027(3) Uani 1 1 d . U . . .
C4_1 C 0.274(2) 0.8363(9) 0.6912(9) 0.027(3) Uani 1 1 d . U . . .
H4_1 H 0.287682 0.839784 0.727848 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.336(2) 0.7763(9) 0.6846(8) 0.025(3) Uani 1 1 d . U . . .
C6_1 C 0.319(2) 0.7717(10) 0.6316(8) 0.026(3) Uani 1 1 d . U . . .
H6_1 H 0.362038 0.730352 0.626587 0.031 Uiso 1 1 calc R U . . .
C7_1 C 0.209(4) 0.8256(16) 0.5269(14) 0.071(4) Uani 1 1 d . U . . .
O8_1 O 0.1534(15) 0.8745(6) 0.4834(5) 0.030(3) Uani 1 1 d . . . . .
N9_1 N 0.195(3) 0.7555(12) 0.5344(11) 0.077(4) Uani 1 1 d . U . . .
N10_1 N 0.161(3) 0.7564(12) 0.4785(11) 0.075(4) Uani 1 1 d . U . . .
C11_1 C 0.163(4) 0.6924(15) 0.4791(12) 0.074(4) Uani 1 1 d D U . . .
H11_1 H 0.186319 0.649725 0.513163 0.089 Uiso 1 1 calc R U . . .
N12_1 N 0.064(3) 0.7545(13) 0.3830(11) 0.081(4) Uani 1 1 d . U . . .
C13_1 C 0.126(4) 0.6971(16) 0.4202(12) 0.078(4) Uani 1 1 d D U . . .
C14_1 C 0.151(4) 0.6368(16) 0.4068(14) 0.078(4) Uani 1 1 d . U . . .
H14_1 H 0.198213 0.594483 0.436804 0.093 Uiso 1 1 calc R U . . .
C15_1 C 0.114(4) 0.6346(16) 0.3553(14) 0.079(4) Uani 1 1 d . U . . .
H15_1 H 0.132518 0.592481 0.349420 0.095 Uiso 1 1 calc R U . . .
C16_1 C 0.046(4) 0.6995(16) 0.3095(14) 0.076(3) Uani 1 1 d . U . . .
C17_1 C 0.018(3) 0.7592(15) 0.3260(13) 0.068(4) Uani 1 1 d . U . . .
C18_1 C -0.055(4) 0.8231(16) 0.2872(14) 0.075(4) Uani 1 1 d . U . . .
C19_1 C -0.112(4) 0.8314(16) 0.2295(13) 0.073(4) Uani 1 1 d . U . . .
H19_1 H -0.169843 0.872915 0.202450 0.088 Uiso 1 1 calc R U . . .
C20_1 C -0.071(3) 0.7723(15) 0.2196(13) 0.074(4) Uani 1 1 d . U . . .
H20_1 H -0.092705 0.776867 0.180702 0.088 Uiso 1 1 calc R U . . .
C21_1 C 0.004(3) 0.6990(16) 0.2622(13) 0.073(4) Uani 1 1 d . U . . .
H21_1 H 0.016783 0.658848 0.253541 0.088 Uiso 1 1 calc R U . . .
O22_1 O -0.089(2) 0.8708(12) 0.3045(9) 0.086(6) Uani 1 1 d . . . . .
C23_1 C 0.118(3) 0.9553(13) 0.6528(11) 0.052(4) Uani 1 1 d . U . . .
O24_1 O 0.0602(19) 1.0073(8) 0.6145(7) 0.049(3) Uani 1 1 d . U . . .
N25_1 N 0.065(3) 0.9415(11) 0.7119(9) 0.061(3) Uani 1 1 d . U . . .
N26_1 N -0.030(3) 0.9994(11) 0.7154(9) 0.063(3) Uani 1 1 d . U . . .
C27_1 C -0.096(3) 0.9902(13) 0.7705(12) 0.060(4) Uani 1 1 d . U . . .
H27_1 H -0.075251 0.946401 0.803700 0.072 Uiso 1 1 calc R U . . .
N28_1 N -0.2524(15) 1.0977(6) 0.7248(5) 0.067(4) Uani 1 1 d G U . . .
C29_1 C -0.1941(16) 1.0459(6) 0.7783(6) 0.066(3) Uani 1 1 d G U . . .
C30_1 C -0.2414(17) 1.0506(6) 0.8324(5) 0.067(4) Uani 1 1 d G U . . .
H30_1 H -0.201505 1.015256 0.869006 0.081 Uiso 1 1 calc R U . . .
C31_1 C -0.3470(17) 1.1072(7) 0.8331(4) 0.069(4) Uani 1 1 d G U . . .
H31_1 H -0.379385 1.110398 0.870064 0.083 Uiso 1 1 calc R U . . .
C32_1 C -0.4054(12) 1.1589(5) 0.7796(4) 0.068(4) Uani 1 1 d G U . . .
C33_1 C -0.3581(11) 1.1542(5) 0.7254(4) 0.062(3) Uani 1 1 d G U . . .
C34_1 C -0.4164(16) 1.2059(6) 0.6719(4) 0.069(7) Uani 1 1 d G U . . .
C35_1 C -0.5221(17) 1.2625(6) 0.6725(5) 0.062(6) Uani 1 1 d G U . . .
H35_1 H -0.561985 1.297830 0.635954 0.075 Uiso 1 1 calc R U . . .
C36_1 C -0.5694(16) 1.2672(6) 0.7267(6) 0.065(6) Uani 1 1 d G U . . .
H36_1 H -0.641634 1.305830 0.727093 0.078 Uiso 1 1 calc R U . . .
C37_1 C -0.5111(17) 1.2154(7) 0.7802(5) 0.094(10) Uani 1 1 d G U . . .
H37_1 H -0.543406 1.218686 0.817178 0.113 Uiso 1 1 calc R U . . .
O38_1 O -0.372(2) 1.1875(10) 0.6298(8) 0.078(5) Uani 1 1 d D U . . .
C39_1 C 0.418(2) 0.7135(10) 0.7332(8) 0.024(3) Uani 1 1 d . U . . .
O40_1 O 0.4593(14) 0.6596(6) 0.7262(5) 0.028(3) Uani 1 1 d . . . . .
N41_1 N 0.4453(18) 0.7191(7) 0.7838(7) 0.025(3) Uani 1 1 d . U . . .
N42_1 N 0.5169(17) 0.6583(7) 0.8270(6) 0.022(3) Uani 1 1 d . U . . .
C43_1 C 0.556(2) 0.6607(10) 0.8744(8) 0.026(3) Uani 1 1 d . U . . .
H43_1 H 0.535615 0.702847 0.880116 0.031 Uiso 1 1 calc R U . . .
N44_1 N 0.6468(19) 0.5391(9) 0.9096(7) 0.032(4) Uani 1 1 d . . . . .
C45_1 C 0.632(2) 0.5970(11) 0.9202(9) 0.032(5) Uani 1 1 d . . . . .
C46_1 C 0.678(3) 0.5935(12) 0.9737(10) 0.044(6) Uani 1 1 d . . . . .
H46_1 H 0.664183 0.634557 0.981098 0.052 Uiso 1 1 calc R U . . .
C47_1 C 0.745(3) 0.5305(14) 1.0174(10) 0.055(7) Uani 1 1 d . . . . .
H47_1 H 0.785797 0.529252 1.052530 0.066 Uiso 1 1 calc R U . . .
C48_1 C 0.750(2) 0.4693(12) 1.0086(10) 0.041(6) Uani 1 1 d . . . . .
C49_1 C 0.701(3) 0.4756(12) 0.9521(9) 0.043(4) Uani 1 1 d . U . . .
C50_1 C 0.705(3) 0.4158(12) 0.9407(10) 0.047(4) Uani 1 1 d . U . . .
C51_1 C 0.753(3) 0.3505(12) 0.9845(9) 0.049(4) Uani 1 1 d . U . . .
H51_1 H 0.751413 0.309667 0.977698 0.059 Uiso 1 1 calc R U . . .
C52_1 C 0.805(3) 0.3451(12) 1.0389(10) 0.052(4) Uani 1 1 d . U . . .
H52_1 H 0.842816 0.300425 1.068299 0.063 Uiso 1 1 calc R U . . .
C53_1 C 0.803(3) 0.4048(12) 1.0511(10) 0.051(4) Uani 1 1 d . U . . .
H53_1 H 0.837391 0.400262 1.088437 0.061 Uiso 1 1 calc R U . . .
O54_1 O 0.6542(16) 0.4261(7) 0.8864(6) 0.041(4) Uani 1 1 d . . . . .
La1_2 La 0.09913(14) 0.88284(6) 0.38106(5) 0.0271(4) Uani 1 1 d . . . . .
La2_2 La 0.62316(13) 0.54986(6) 0.79612(5) 0.0276(4) Uani 1 1 d . . . . .
O1_3 O -0.155(2) 0.8473(9) 0.4420(8) 0.060(5) Uani 1 1 d . U . . .
H1_3 H -0.221381 0.845928 0.412533 0.072 Uiso 1 1 d DR U . . .
C2_3 C -0.257(5) 0.871(2) 0.4747(17) 0.120(10) Uani 1 1 d . U . . .
H2A_3 H -0.311476 0.916491 0.448932 0.180 Uiso 1 1 calc R U . . .
H2B_3 H -0.198841 0.876352 0.505053 0.180 Uiso 1 1 calc R U . . .
H2C_3 H -0.335404 0.838005 0.494680 0.180 Uiso 1 1 calc DR U . . .
O3_3 O 0.532(2) 0.4677(9) 0.7608(8) 0.064(5) Uani 1 1 d . . . . .
H3_3 H 0.491566 0.431476 0.796892 0.076 Uiso 1 1 d R U . . .
C4_3 C 0.618(5) 0.4311(18) 0.7300(16) 0.111(13) Uani 1 1 d . . . . .
H4A_3 H 0.546839 0.424329 0.704271 0.167 Uiso 1 1 calc R U . . .
H4B_3 H 0.665037 0.385471 0.758808 0.167 Uiso 1 1 calc R U . . .
H4C_3 H 0.704192 0.457651 0.705199 0.167 Uiso 1 1 calc R U . . .
O5_3 O 0.3336(15) 0.5351(7) 0.8277(6) 0.035(3) Uani 1 1 d . . . . .
H5A_3 H 0.307504 0.544689 0.862630 0.052 Uiso 1 1 d R U . . .
H5B_3 H 0.316046 0.487875 0.836870 0.052 Uiso 1 1 d R U . . .
O6_3 O 0.7192(19) 0.5927(8) 0.6860(6) 0.053(4) Uani 1 1 d . . . . .
H6A_3 H 0.648765 0.632987 0.662559 0.080 Uiso 1 1 d R U . . .
H6B_3 H 0.717984 0.556408 0.672359 0.080 Uiso 1 1 d R U . . .
O7_3 O 0.8842(18) 0.4770(8) 0.7917(8) 0.065(5) Uani 1 1 d . . . . .
H7A_3 H 0.912772 0.486421 0.750432 0.098 Uiso 1 1 d R U . . .
H7B_3 H 0.871207 0.428300 0.813397 0.098 Uiso 1 1 d R U . . .
O1_4 O 0.309(2) 0.9601(9) 0.3694(9) 0.104(5) Uani 1 1 d D U . . .
O2_4 O 0.551(2) 1.0147(11) 0.3414(10) 0.123(6) Uani 1 1 d D U . . .
O3_4 O 0.306(3) 1.0778(11) 0.3036(9) 0.161(7) Uani 1 1 d D U . . .
S4_4 S 0.3972(13) 1.0142(6) 0.3571(5) 0.127(4) Uani 1 1 d D U . . .
C5_4 C 0.346(2) 1.0477(10) 0.4118(9) 0.128(6) Uani 1 1 d D U . . .
F6_4 F 0.333(3) 1.0014(12) 0.4683(8) 0.172(7) Uani 1 1 d D U . . .
F7_4 F 0.188(2) 1.0816(12) 0.4043(11) 0.167(7) Uani 1 1 d D U . . .
F8_4 F 0.429(2) 1.0961(10) 0.4108(9) 0.137(6) Uani 1 1 d D U . . .
O1_5 O 0.8464(17) 0.6161(8) 0.7903(8) 0.055(3) Uani 1 1 d . U . . .
O2_5 O 1.1077(17) 0.6531(8) 0.7846(8) 0.061(4) Uani 1 1 d . U . . .
O3_5 O 0.879(2) 0.7091(10) 0.8205(10) 0.079(5) Uani 1 1 d . U . . .
S4_5 S 0.9416(7) 0.6708(3) 0.7842(3) 0.0549(16) Uani 1 1 d . U . . .
C5_5 C 0.903(3) 0.7314(16) 0.7108(16) 0.080(5) Uani 1 1 d . U . . .
F6_5 F 0.7404(19) 0.7483(10) 0.7019(9) 0.115(6) Uani 1 1 d . U . . .
F7_5 F 0.965(2) 0.7087(10) 0.6680(10) 0.113(6) Uani 1 1 d . U . . .
F8_5 F 0.9498(19) 0.7927(9) 0.6966(10) 0.112(6) Uani 1 1 d . U . . .
O1_6 O 0.236(2) 0.4030(8) 0.8821(8) 0.063(5) Uani 1 1 d . . . . .
O2_6 O 0.330(2) 0.3235(10) 0.8366(9) 0.076(5) Uani 1 1 d . . . . .
O3_6 O 0.0452(18) 0.3484(8) 0.8536(8) 0.058(4) Uani 1 1 d . . . . .
S4_6 S 0.2072(7) 0.3449(3) 0.8700(3) 0.0463(16) Uani 1 1 d . . . . .
C5_6 C 0.213(4) 0.2769(15) 0.9461(18) 0.086(10) Uani 1 1 d . . . . .
F6_6 F 0.361(2) 0.2636(10) 0.9676(8) 0.104(6) Uani 1 1 d . . . . .
F7_6 F 0.114(2) 0.2880(11) 0.9823(10) 0.114(7) Uani 1 1 d . . . . .
F8_6 F 0.185(3) 0.2167(10) 0.9428(10) 0.141(9) Uani 1 1 d . . . . .
O1_7 O 1.012(3) 0.5318(14) 0.6631(11) 0.120(6) Uani 1 1 d . U . . .
O2_7 O 1.224(3) 0.5089(14) 0.7186(11) 0.115(6) Uani 1 1 d . U . . .
O3_7 O 1.233(3) 0.6115(13) 0.6229(10) 0.108(6) Uani 1 1 d . U . . .
S4_7 S 1.1760(10) 0.5443(5) 0.6605(4) 0.086(2) Uani 1 1 d . U . . .
C5_7 C 1.242(4) 0.492(2) 0.6203(16) 0.093(5) Uani 1 1 d . U . . .
F6_7 F 1.223(3) 0.4250(12) 0.6473(10) 0.129(6) Uani 1 1 d . U . . .
F7_7 F 1.409(3) 0.4859(12) 0.6121(9) 0.126(6) Uani 1 1 d . U . . .
F8_7 F 1.191(2) 0.5167(10) 0.5675(8) 0.105(5) Uani 1 1 d . U . . .
O1_8 O -0.543(3) 1.2811(14) 0.5245(10) 0.130(7) Uani 1 1 d D U . . .
O2_8 O -0.579(3) 1.3304(13) 0.4257(10) 0.103(6) Uani 1 1 d . U . . .
O3_8 O -0.780(3) 1.3204(14) 0.4717(10) 0.106(6) Uani 1 1 d . U . . .
S4_8 S -0.6436(12) 1.3160(5) 0.4822(5) 0.094(3) Uani 1 1 d . U . . .
C5_8 C -0.709(5) 1.401(2) 0.481(2) 0.110(6) Uani 1 1 d . U . . .
F6_8 F -0.586(3) 1.4152(12) 0.5019(12) 0.143(6) Uani 1 1 d . U . . .
F7_8 F -0.777(3) 1.3857(13) 0.5422(12) 0.147(6) Uani 1 1 d . U . . .
F8_8 F -0.751(3) 1.4498(12) 0.4375(12) 0.137(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1_1 C2_1 1.38(3) . ?
C1_1 C6_1 1.42(3) . ?
C1_1 C7_1 1.47(3) . ?
C2_1 C3_1 1.38(3) . ?
C3_1 C4_1 1.38(3) . ?
C3_1 C23_1 1.47(3) . ?
C4_1 C5_1 1.37(3) . ?
C5_1 C6_1 1.36(3) . ?
C5_1 C39_1 1.50(3) . ?
C7_1 O8_1 1.21(3) . ?
C7_1 N9_1 1.44(3) . ?
O8_1 La1_2 2.524(12) . ?
N9_1 N10_1 1.42(3) . ?
N10_1 C11_1 1.35(3) . ?
N10_1 La1_2 2.76(2) . ?
C11_1 C13_1 1.468(19) . ?
N12_1 C13_1 1.25(3) . ?
N12_1 C17_1 1.45(4) . ?
N12_1 La1_2 2.76(2) . ?
C13_1 C14_1 1.43(4) . ?
C14_1 C15_1 1.35(4) . ?
C15_1 C16_1 1.45(4) . ?
C16_1 C21_1 1.25(4) . ?
C16_1 C17_1 1.47(4) . ?
C17_1 C18_1 1.38(4) . ?
C18_1 O22_1 1.24(3) . ?
C18_1 C19_1 1.47(4) . ?
C19_1 C20_1 1.36(4) . ?
C20_1 C21_1 1.55(4) . ?
O22_1 La1_2 2.683(19) . ?
C23_1 O24_1 1.18(3) . ?
C23_1 N25_1 1.39(3) . ?
O24_1 La1_2 2.553(14) 2_576 ?
N25_1 N26_1 1.40(3) . ?
N26_1 C27_1 1.36(3) . ?
N26_1 La1_2 2.66(2) 2_576 ?
C27_1 C29_1 1.41(3) . ?
N28_1 C29_1 1.3900 . ?
N28_1 C33_1 1.3900 . ?
N28_1 La1_2 2.684(11) 2_576 ?
C29_1 C30_1 1.3900 . ?
C30_1 C31_1 1.3900 . ?
C31_1 C32_1 1.3900 . ?
C32_1 C33_1 1.3900 . ?
C32_1 C37_1 1.3900 . ?
C33_1 C34_1 1.3900 . ?
C34_1 O38_1 1.26(2) . ?
C34_1 C35_1 1.3900 . ?
C35_1 C36_1 1.3900 . ?
C36_1 C37_1 1.3900 . ?
O38_1 La1_2 2.609(17) 2_576 ?
C39_1 O40_1 1.22(2) . ?
C39_1 N41_1 1.34(2) . ?
O40_1 La2_2 2.540(12) . ?
N41_1 N42_1 1.38(2) . ?
N42_1 C43_1 1.26(2) . ?
N42_1 La2_2 2.718(14) . ?
C43_1 C45_1 1.45(3) . ?
N44_1 C45_1 1.34(2) . ?
N44_1 C49_1 1.36(3) . ?
N44_1 La2_2 2.722(16) . ?
C45_1 C46_1 1.37(3) . ?
C46_1 C47_1 1.40(3) . ?
C47_1 C48_1 1.40(3) . ?
C48_1 C53_1 1.37(3) . ?
C48_1 C49_1 1.43(3) . ?
C49_1 C50_1 1.40(3) . ?
C50_1 O54_1 1.36(3) . ?
C50_1 C51_1 1.38(3) . ?
C51_1 C52_1 1.40(3) . ?
C52_1 C53_1 1.41(3) . ?
O54_1 La2_2 2.627(14) . ?
La1_2 O1_4 2.503(13) . ?
La1_2 O1_3 2.515(15) . ?
La2_2 O1_5 2.471(15) . ?
La2_2 O3_3 2.480(16) . ?
La2_2 O5_3 2.518(13) . ?
La2_2 O7_3 2.522(14) . ?
La2_2 O6_3 2.553(13) . ?
O1_3 C2_3 1.31(4) . ?
O3_3 C4_3 1.39(3) . ?
O1_4 S4_4 1.371(14) . ?
O2_4 S4_4 1.316(15) . ?
O3_4 S4_4 1.594(16) . ?
S4_4 C5_4 1.758(17) . ?
C5_4 F8_4 1.315(17) . ?
C5_4 F6_4 1.326(18) . ?
C5_4 F7_4 1.407(18) . ?
O1_5 S4_5 1.456(16) . ?
O2_5 S4_5 1.398(16) . ?
O3_5 S4_5 1.45(2) . ?
S4_5 C5_5 1.75(3) . ?
C5_5 F8_5 1.31(3) . ?
C5_5 F7_5 1.36(4) . ?
C5_5 F6_5 1.38(3) . ?
O1_6 S4_6 1.438(16) . ?
O2_6 S4_6 1.400(19) . ?
O3_6 S4_6 1.446(16) . ?
S4_6 C5_6 1.82(4) . ?
C5_6 F7_6 1.23(4) . ?
C5_6 F6_6 1.35(3) . ?
C5_6 F8_6 1.37(3) . ?
O1_7 S4_7 1.44(3) . ?
O2_7 S4_7 1.37(2) . ?
O3_7 S4_7 1.46(3) . ?
S4_7 C5_7 1.77(4) . ?
C5_7 F8_7 1.27(4) . ?
C5_7 F6_7 1.32(4) . ?
C5_7 F7_7 1.40(4) . ?
O1_8 S4_8 1.30(2) . ?
O2_8 S4_8 1.37(2) . ?
O3_8 S4_8 1.19(2) . ?
S4_8 C5_8 1.79(4) . ?
C5_8 F8_8 1.18(4) . ?
C5_8 F6_8 1.32(4) . ?
C5_8 F7_8 1.47(5) . ?

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
C2_1 C1_1 C6_1 119.0(17) . . ?
C2_1 C1_1 C7_1 118.0(19) . . ?
C6_1 C1_1 C7_1 123.0(19) . . ?
C3_1 C2_1 C1_1 119.9(17) . . ?
C2_1 C3_1 C4_1 119.8(17) . . ?
C2_1 C3_1 C23_1 117.5(17) . . ?
C4_1 C3_1 C23_1 122.7(18) . . ?
C5_1 C4_1 C3_1 121.5(18) . . ?
C6_1 C5_1 C4_1 119.4(17) . . ?
C6_1 C5_1 C39_1 117.0(16) . . ?
C4_1 C5_1 C39_1 123.5(17) . . ?
C5_1 C6_1 C1_1 120.3(17) . . ?
O8_1 C7_1 N9_1 119(2) . . ?
O8_1 C7_1 C1_1 125(2) . . ?
N9_1 C7_1 C1_1 112(2) . . ?
C7_1 O8_1 La1_2 130.7(14) . . ?
N10_1 N9_1 C7_1 109(2) . . ?
C11_1 N10_1 N9_1 114(2) . . ?
C11_1 N10_1 La1_2 126.2(17) . . ?
N9_1 N10_1 La1_2 119.7(15) . . ?
N10_1 C11_1 C13_1 111(3) . . ?
C13_1 N12_1 C17_1 119(2) . . ?
C13_1 N12_1 La1_2 125(2) . . ?
C17_1 N12_1 La1_2 113.0(17) . . ?
N12_1 C13_1 C14_1 121(3) . . ?
N12_1 C13_1 C11_1 118(3) . . ?
C14_1 C13_1 C11_1 121(3) . . ?
C15_1 C14_1 C13_1 126(3) . . ?
C14_1 C15_1 C16_1 117(3) . . ?
C21_1 C16_1 C15_1 119(3) . . ?
C21_1 C16_1 C17_1 126(3) . . ?
C15_1 C16_1 C17_1 115(3) . . ?
C18_1 C17_1 N12_1 117(2) . . ?
C18_1 C17_1 C16_1 121(3) . . ?
N12_1 C17_1 C16_1 122(3) . . ?
O22_1 C18_1 C17_1 119(3) . . ?
O22_1 C18_1 C19_1 120(3) . . ?
C17_1 C18_1 C19_1 120(3) . . ?
C20_1 C19_1 C18_1 112(3) . . ?
C19_1 C20_1 C21_1 130(3) . . ?
C16_1 C21_1 C20_1 111(3) . . ?
C18_1 O22_1 La1_2 121(2) . . ?
O24_1 C23_1 N25_1 118(2) . . ?
O24_1 C23_1 C3_1 126(2) . . ?
N25_1 C23_1 C3_1 112(2) . . ?
C23_1 O24_1 La1_2 131.1(15) . 2_576 ?
C23_1 N25_1 N26_1 110.9(19) . . ?
C27_1 N26_1 N25_1 116(2) . . ?
C27_1 N26_1 La1_2 121.8(16) . 2_576 ?
N25_1 N26_1 La1_2 122.3(14) . 2_576 ?
N26_1 C27_1 C29_1 120(2) . . ?
C29_1 N28_1 C33_1 120.0 . . ?
C29_1 N28_1 La1_2 121.4(4) . 2_576 ?
C33_1 N28_1 La1_2 115.4(4) . 2_576 ?
C30_1 C29_1 N28_1 120.0 . . ?
C30_1 C29_1 C27_1 126.8(13) . . ?
N28_1 C29_1 C27_1 113.1(13) . . ?
C31_1 C30_1 C29_1 120.0 . . ?
C30_1 C31_1 C32_1 120.0 . . ?
C33_1 C32_1 C31_1 120.0 . . ?
C33_1 C32_1 C37_1 120.0 . . ?
C31_1 C32_1 C37_1 120.0 . . ?
C32_1 C33_1 C34_1 120.0 . . ?
C32_1 C33_1 N28_1 120.0 . . ?
C34_1 C33_1 N28_1 120.0 . . ?
O38_1 C34_1 C35_1 130.5(10) . . ?
O38_1 C34_1 C33_1 109.1(10) . . ?
C35_1 C34_1 C33_1 120.0 . . ?
C34_1 C35_1 C36_1 120.0 . . ?
C35_1 C36_1 C37_1 120.0 . . ?
C36_1 C37_1 C32_1 120.0 . . ?
C34_1 O38_1 La1_2 126.7(12) . 2_576 ?
O40_1 C39_1 N41_1 122.0(17) . . ?
O40_1 C39_1 C5_1 120.5(16) . . ?
N41_1 C39_1 C5_1 117.5(16) . . ?
C39_1 O40_1 La2_2 127.3(11) . . ?
C39_1 N41_1 N42_1 113.8(14) . . ?
C43_1 N42_1 N41_1 117.6(15) . . ?
C43_1 N42_1 La2_2 122.9(12) . . ?
N41_1 N42_1 La2_2 118.2(10) . . ?
N42_1 C43_1 C45_1 118.2(17) . . ?
C45_1 N44_1 C49_1 121.1(17) . . ?
C45_1 N44_1 La2_2 120.1(12) . . ?
C49_1 N44_1 La2_2 117.8(13) . . ?
N44_1 C45_1 C46_1 120.3(19) . . ?
N44_1 C45_1 C43_1 116.5(17) . . ?
C46_1 C45_1 C43_1 123.0(19) . . ?
C45_1 C46_1 C47_1 121(2) . . ?
C48_1 C47_1 C46_1 119(2) . . ?
C53_1 C48_1 C47_1 122(2) . . ?
C53_1 C48_1 C49_1 120(2) . . ?
C47_1 C48_1 C49_1 118(2) . . ?
N44_1 C49_1 C50_1 119.4(19) . . ?
N44_1 C49_1 C48_1 121(2) . . ?
C50_1 C49_1 C48_1 120.0(19) . . ?
O54_1 C50_1 C51_1 123(2) . . ?
O54_1 C50_1 C49_1 116.4(18) . . ?
C51_1 C50_1 C49_1 120(2) . . ?
C50_1 C51_1 C52_1 119(2) . . ?
C51_1 C52_1 C53_1 121(2) . . ?
C48_1 C53_1 C52_1 119(2) . . ?
C50_1 O54_1 La2_2 122.6(13) . . ?
O1_4 La1_2 O1_3 139.0(5) . . ?
O1_4 La1_2 O8_1 71.3(5) . . ?
O1_3 La1_2 O8_1 75.8(5) . . ?
O1_4 La1_2 O24_1 76.1(6) . 2_576 ?
O1_3 La1_2 O24_1 72.6(5) . 2_576 ?
O8_1 La1_2 O24_1 76.1(4) . 2_576 ?
O1_4 La1_2 O38_1 74.3(6) . 2_576 ?
O1_3 La1_2 O38_1 132.9(6) . 2_576 ?
O8_1 La1_2 O38_1 94.4(5) . 2_576 ?
O24_1 La1_2 O38_1 150.4(6) 2_576 2_576 ?
O1_4 La1_2 N26_1 73.1(7) . 2_576 ?
O1_3 La1_2 N26_1 109.0(6) . 2_576 ?
O8_1 La1_2 N26_1 125.7(5) . 2_576 ?
O24_1 La1_2 N26_1 56.4(6) 2_576 2_576 ?
O38_1 La1_2 N26_1 113.6(6) 2_576 2_576 ?
O1_4 La1_2 O22_1 134.0(7) . . ?
O1_3 La1_2 O22_1 76.0(5) . . ?
O8_1 La1_2 O22_1 151.8(5) . . ?
O24_1 La1_2 O22_1 96.5(6) 2_576 . ?
O38_1 La1_2 O22_1 103.9(6) 2_576 . ?
N26_1 La1_2 O22_1 65.8(7) 2_576 . ?
O1_4 La1_2 N28_1 74.2(5) . 2_576 ?
O1_3 La1_2 N28_1 143.8(5) . 2_576 ?
O8_1 La1_2 N28_1 139.9(4) . 2_576 ?
O24_1 La1_2 N28_1 114.7(4) 2_576 2_576 ?
O38_1 La1_2 N28_1 56.4(5) 2_576 2_576 ?
N26_1 La1_2 N28_1 59.8(5) 2_576 2_576 ?
O22_1 La1_2 N28_1 68.1(5) . 2_576 ?
O1_4 La1_2 N12_1 141.4(7) . . ?
O1_3 La1_2 N12_1 74.4(6) . . ?
O8_1 La1_2 N12_1 112.3(6) . . ?
O24_1 La1_2 N12_1 142.5(6) 2_576 . ?
O38_1 La1_2 N12_1 67.1(7) 2_576 . ?
N26_1 La1_2 N12_1 121.2(7) 2_576 . ?
O22_1 La1_2 N12_1 58.2(7) . . ?
N28_1 La1_2 N12_1 83.2(6) 2_576 . ?
O1_4 La1_2 N10_1 110.0(7) . . ?
O1_3 La1_2 N10_1 69.7(7) . . ?
O8_1 La1_2 N10_1 57.4(5) . . ?
O24_1 La1_2 N10_1 125.3(6) 2_576 . ?
O38_1 La1_2 N10_1 66.6(6) 2_576 . ?
N26_1 La1_2 N10_1 176.6(7) 2_576 . ?
O22_1 La1_2 N10_1 110.8(7) . . ?
N28_1 La1_2 N10_1 119.2(5) 2_576 . ?
N12_1 La1_2 N10_1 55.5(7) . . ?
O1_5 La2_2 O3_3 144.1(5) . . ?
O1_5 La2_2 O5_3 145.1(5) . . ?
O3_3 La2_2 O5_3 70.3(5) . . ?
O1_5 La2_2 O7_3 71.2(6) . . ?
O3_3 La2_2 O7_3 79.3(6) . . ?
O5_3 La2_2 O7_3 139.6(5) . . ?
O1_5 La2_2 O40_1 91.6(5) . . ?
O3_3 La2_2 O40_1 97.0(5) . . ?
O5_3 La2_2 O40_1 73.3(4) . . ?
O7_3 La2_2 O40_1 137.8(5) . . ?
O1_5 La2_2 O6_3 76.6(6) . . ?
O3_3 La2_2 O6_3 75.4(6) . . ?
O5_3 La2_2 O6_3 121.7(5) . . ?
O7_3 La2_2 O6_3 72.7(5) . . ?
O40_1 La2_2 O6_3 65.8(4) . . ?
O1_5 La2_2 O54_1 110.9(5) . . ?
O3_3 La2_2 O54_1 73.7(5) . . ?
O5_3 La2_2 O54_1 79.7(4) . . ?
O7_3 La2_2 O54_1 66.5(5) . . ?
O40_1 La2_2 O54_1 153.0(4) . . ?
O6_3 La2_2 O54_1 132.3(4) . . ?
O1_5 La2_2 N42_1 69.6(5) . . ?
O3_3 La2_2 N42_1 142.7(5) . . ?
O5_3 La2_2 N42_1 75.8(4) . . ?
O7_3 La2_2 N42_1 138.0(6) . . ?
O40_1 La2_2 N42_1 58.0(4) . . ?
O6_3 La2_2 N42_1 111.6(5) . . ?
O54_1 La2_2 N42_1 115.1(4) . . ?
O1_5 La2_2 N44_1 74.5(5) . . ?
O3_3 La2_2 N44_1 130.2(5) . . ?
O5_3 La2_2 N44_1 83.9(4) . . ?
O7_3 La2_2 N44_1 96.9(5) . . ?
O40_1 La2_2 N44_1 115.7(4) . . ?
O6_3 La2_2 N44_1 151.1(5) . . ?
O54_1 La2_2 N44_1 60.0(5) . . ?
N42_1 La2_2 N44_1 58.4(5) . . ?
C2_3 O1_3 La1_2 136(2) . . ?
C4_3 O3_3 La2_2 129(2) . . ?
S4_4 O1_4 La1_2 167.3(14) . . ?
O2_4 S4_4 O1_4 126.1(12) . . ?
O2_4 S4_4 O3_4 105.9(11) . . ?
O1_4 S4_4 O3_4 103.6(11) . . ?
O2_4 S4_4 C5_4 111.9(11) . . ?
O1_4 S4_4 C5_4 108.3(9) . . ?
O3_4 S4_4 C5_4 96.5(10) . . ?
F8_4 C5_4 F6_4 107.8(16) . . ?
F8_4 C5_4 F7_4 102.9(15) . . ?
F6_4 C5_4 F7_4 100.1(15) . . ?
F8_4 C5_4 S4_4 117.2(14) . . ?
F6_4 C5_4 S4_4 116.8(14) . . ?
F7_4 C5_4 S4_4 109.8(14) . . ?
S4_5 O1_5 La2_2 164.0(10) . . ?
O2_5 S4_5 O3_5 114.9(11) . . ?
O2_5 S4_5 O1_5 116.1(10) . . ?
O3_5 S4_5 O1_5 113.6(10) . . ?
O2_5 S4_5 C5_5 105.1(13) . . ?
O3_5 S4_5 C5_5 103.5(15) . . ?
O1_5 S4_5 C5_5 101.3(13) . . ?
F8_5 C5_5 F7_5 108(3) . . ?
F8_5 C5_5 F6_5 102(2) . . ?
F7_5 C5_5 F6_5 106(3) . . ?
F8_5 C5_5 S4_5 114(3) . . ?
F7_5 C5_5 S4_5 114(2) . . ?
F6_5 C5_5 S4_5 112(2) . . ?
O2_6 S4_6 O1_6 114.7(11) . . ?
O2_6 S4_6 O3_6 116.5(11) . . ?
O1_6 S4_6 O3_6 114.1(10) . . ?
O2_6 S4_6 C5_6 106.6(15) . . ?
O1_6 S4_6 C5_6 99.4(13) . . ?
O3_6 S4_6 C5_6 102.8(13) . . ?
F7_6 C5_6 F6_6 109(3) . . ?
F7_6 C5_6 F8_6 108(3) . . ?
F6_6 C5_6 F8_6 106(2) . . ?
F7_6 C5_6 S4_6 115(2) . . ?
F6_6 C5_6 S4_6 111(2) . . ?
F8_6 C5_6 S4_6 107(3) . . ?
O2_7 S4_7 O1_7 104.5(16) . . ?
O2_7 S4_7 O3_7 119.6(17) . . ?
O1_7 S4_7 O3_7 123.2(16) . . ?
O2_7 S4_7 C5_7 108.9(18) . . ?
O1_7 S4_7 C5_7 92.9(17) . . ?
O3_7 S4_7 C5_7 103.8(16) . . ?
F8_7 C5_7 F6_7 109(3) . . ?
F8_7 C5_7 F7_7 104(3) . . ?
F6_7 C5_7 F7_7 99(3) . . ?
F8_7 C5_7 S4_7 114(3) . . ?
F6_7 C5_7 S4_7 117(3) . . ?
F7_7 C5_7 S4_7 111(3) . . ?
O3_8 S4_8 O1_8 141(2) . . ?
O3_8 S4_8 O2_8 98.3(16) . . ?
O1_8 S4_8 O2_8 113.9(17) . . ?
O3_8 S4_8 C5_8 81(2) . . ?
O1_8 S4_8 C5_8 110(2) . . ?
O2_8 S4_8 C5_8 103.5(19) . . ?
F8_8 C5_8 F6_8 109(4) . . ?
F8_8 C5_8 F7_8 125(4) . . ?
F6_8 C5_8 F7_8 83(3) . . ?
F8_8 C5_8 S4_8 123(4) . . ?
F6_8 C5_8 S4_8 104(3) . . ?
F7_8 C5_8 S4_8 104(3) . . ?

_refine_diff_density_max         2.428
_refine_diff_density_min         -2.435
_refine_diff_density_rms         0.232




# start Validation Reply Form
_vrf_THETM01_20260127p-1_a_sq    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of this giant supramolecular assembly 
diffract very weakly in nature.There was just no significant
diffraction intensity at high angles even though we optimized 
the measurement.
;
_vrf_PLAT342_20260127p-1_a_sq    
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0329 Ang.
RESPONSE: Due to the the huge cell volume and amorphous solvent molecules, 
the sample is very weakly diffracting in nature. A bunch of constraints and
restrains have to be applied to make the refinement stable and converge.
;
_vrf_PLAT420_20260127p-1_a_sq    
;
PROBLEM: D-H Bond Without Acceptor O1_3 --H1_3 . Please Check
RESPONSE: The H bond acceptor might be the free solvent molecules squeezed.
;
# end Validation Reply Form
