# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2049309'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-06-28 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         
;
C43 H24 Eu F9 N4 O7 S3, CHCl3
;
_chemical_formula_sum            'C44 H25 Cl3 Eu F9 N4 O7 S3'
_chemical_formula_weight         1247.17

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'
Eu Eu -0.1578 3.6682 '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'
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'
Cl Cl 0.1484 0.1585 '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                   15.4707(13)
_cell_length_b                   17.5731(15)
_cell_length_c                   21.2458(18)
_cell_angle_alpha                67.219(3)
_cell_angle_beta                 76.283(3)
_cell_angle_gamma                73.703(3)
_cell_volume                     5057.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.14

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.607
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80074
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24985
_reflns_number_gt                15133
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+126.2451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24985
_refine_ls_number_parameters     1411
_refine_ls_number_restraints     2059
_refine_ls_R_factor_all          0.2099
_refine_ls_R_factor_gt           0.1443
_refine_ls_wR_factor_ref         0.3108
_refine_ls_wR_factor_gt          0.2783
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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
Eu1 Eu 0.68742(5) 0.23654(4) 0.67708(3) 0.02537(18) Uani 1 1 d . . . . .
F1A F 0.3169(7) 0.4206(7) 0.6964(6) 0.089(4) Uani 1 1 d D . . . .
F2A F 0.4052(7) 0.4302(7) 0.6000(5) 0.075(4) Uani 1 1 d D . . . .
F3A F 0.4247(7) 0.4868(5) 0.6671(5) 0.058(3) Uani 1 1 d D . . . .
C24A C 0.4028(10) 0.4203(10) 0.6651(7) 0.050(3) Uani 1 1 d D . . . .
F4A F 0.7371(18) 0.016(2) 0.8974(19) 0.105(6) Uani 0.41(2) 1 d D U P A 1
F5A F 0.877(2) -0.008(2) 0.8531(16) 0.109(6) Uani 0.41(2) 1 d D U P A 1
F6A F 0.836(3) 0.047(2) 0.9327(15) 0.103(6) Uani 0.41(2) 1 d D U P A 1
F4C F 0.789(2) -0.0136(13) 0.8651(13) 0.107(5) Uani 0.59(2) 1 d D U P A 2
F5C F 0.7878(18) 0.0467(16) 0.9369(10) 0.103(6) Uani 0.59(2) 1 d D U P A 2
F6C F 0.9070(12) 0.0249(16) 0.8655(12) 0.101(6) Uani 0.59(2) 1 d D U P A 2
C32A C 0.8136(12) 0.0475(11) 0.8753(9) 0.095(5) Uani 1 1 d D . . . .
F7A F 1.0142(7) 0.1810(8) 0.5519(6) 0.080(3) Uani 1 1 d D . . . .
F8A F 1.0509(8) 0.2682(8) 0.5833(7) 0.093(4) Uani 1 1 d D . . . .
F9A F 1.0062(8) 0.1628(8) 0.6609(6) 0.089(4) Uani 1 1 d D . . . .
C40A C 0.9926(11) 0.2197(10) 0.5987(8) 0.061(4) Uani 1 1 d D . . . .
O1A O 0.5794(7) 0.1795(5) 0.7688(5) 0.036(2) Uani 1 1 d . . . . .
O2A O 0.5495(6) 0.3394(6) 0.6735(5) 0.033(2) Uani 1 1 d . . . . .
O3A O 0.7446(7) 0.3040(6) 0.7312(6) 0.041(2) Uani 1 1 d . . . . .
O4A O 0.7702(8) 0.1305(6) 0.7650(6) 0.048(3) Uani 1 1 d . . . . .
O5A O 0.7169(6) 0.3675(6) 0.5941(5) 0.033(2) Uani 1 1 d . . . . .
O6A O 0.8391(6) 0.2124(6) 0.6152(5) 0.034(2) Uani 1 1 d . . . . .
O7A O 0.6306(8) -0.1549(6) 0.4743(6) 0.043(3) Uani 1 1 d . . . . .
H7AC H 0.635828 -0.126019 0.496248 0.064 Uiso 1 1 calc R U . . .
N1A N 0.6818(8) 0.0980(6) 0.6601(5) 0.027(2) Uani 1 1 d . . . . .
N2A N 0.6239(8) 0.2550(6) 0.5708(6) 0.029(2) Uani 1 1 d . . . . .
N3A N 0.6243(8) -0.0183(6) 0.5005(6) 0.029(2) Uani 1 1 d . . . . .
N4A N 0.5827(7) 0.1101(7) 0.4241(6) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.564225 0.150029 0.386450 0.030 Uiso 1 1 calc R U . . .
C1A C 0.7070(10) 0.0238(8) 0.7054(7) 0.031(3) Uani 1 1 d . . . . .
H1AA H 0.726309 0.020654 0.745779 0.037 Uiso 1 1 calc R U . . .
C2A C 0.7066(10) -0.0510(8) 0.6971(7) 0.033(3) Uani 1 1 d . . . . .
H2AA H 0.722135 -0.103660 0.732601 0.039 Uiso 1 1 calc R U . . .
C4A C 0.6844(9) -0.0486(8) 0.6394(7) 0.031(3) Uani 1 1 d . . . . .
H4AA H 0.687447 -0.099287 0.632028 0.037 Uiso 1 1 calc R U . . .
C5A C 0.6564(9) 0.0303(8) 0.5898(7) 0.028(3) Uani 1 1 d . . . . .
C6A C 0.6289(9) 0.0405(8) 0.5259(7) 0.026(2) Uani 1 1 d . . . . .
C7A C 0.5964(9) 0.0257(8) 0.4394(7) 0.030(3) Uani 1 1 d . . . . .
C8A C 0.5845(9) -0.0157(9) 0.3934(7) 0.031(3) Uani 1 1 d . . . . .
C9A C 0.6030(11) -0.1033(9) 0.4137(8) 0.037(3) Uani 1 1 d . . . . .
C10A C 0.5924(12) -0.1397(11) 0.3704(8) 0.047(4) Uani 1 1 d . . . . .
H10A H 0.603422 -0.199471 0.384251 0.057 Uiso 1 1 calc R U . . .
C11A C 0.5661(12) -0.0913(11) 0.3077(9) 0.048(4) Uani 1 1 d . . . . .
H11A H 0.560402 -0.118058 0.278059 0.057 Uiso 1 1 calc R U . . .
C12A C 0.5473(11) -0.0028(10) 0.2856(8) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.529459 0.030500 0.241561 0.051 Uiso 1 1 calc R U . . .
C13A C 0.5555(11) 0.0347(9) 0.3304(8) 0.038(3) Uani 1 1 d . . . . .
H13A H 0.541231 0.094455 0.317762 0.045 Uiso 1 1 calc R U . . .
C14A C 0.6037(9) 0.1209(8) 0.4795(7) 0.027(2) Uani 1 1 d . . . . .
C15A C 0.5974(8) 0.1968(7) 0.4909(7) 0.024(2) Uani 1 1 d . . . . .
C16A C 0.5644(9) 0.2793(8) 0.4479(7) 0.028(3) Uani 1 1 d . . . . .
H16A H 0.543443 0.288735 0.406392 0.033 Uiso 1 1 calc R U . . .
C17A C 0.5629(10) 0.3450(8) 0.4665(7) 0.031(3) Uani 1 1 d . . . . .
H17A H 0.543242 0.401099 0.436778 0.037 Uiso 1 1 calc R U . . .
C18A C 0.5899(10) 0.3316(8) 0.5289(7) 0.033(3) Uani 1 1 d . . . . .
H18A H 0.583896 0.378968 0.541970 0.040 Uiso 1 1 calc R U . . .
C19A C 0.6540(9) 0.1054(8) 0.6019(7) 0.026(2) Uani 1 1 d . U . . .
C20A C 0.6242(9) 0.1883(8) 0.5520(7) 0.026(2) Uani 1 1 d . . . . .
C21A C 0.4944(11) 0.1986(10) 0.7859(7) 0.037(3) Uani 1 1 d . . . . .
C22A C 0.4344(11) 0.2755(10) 0.7532(8) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.370761 0.283560 0.768735 0.050 Uiso 1 1 calc R U . . .
C23A C 0.4695(10) 0.3363(9) 0.7001(8) 0.034(3) Uani 1 1 d . . . . .
S1A S 0.5253(5) 0.0401(3) 0.8816(3) 0.086(2) Uani 1 1 d D . . . .
C25A C 0.4559(8) 0.1340(7) 0.8458(7) 0.059(5) Uani 1 1 d D . . . .
C26A C 0.3644(8) 0.1374(9) 0.8815(8) 0.068(5) Uani 1 1 d D . . . .
H26A H 0.313949 0.183441 0.870762 0.081 Uiso 1 1 calc R U . . .
C27A C 0.3640(9) 0.0587(10) 0.9360(9) 0.090(7) Uani 1 1 d D . . . .
H27A H 0.310177 0.046372 0.966747 0.108 Uiso 1 1 calc R U . . .
C28A C 0.4406(10) 0.0048(10) 0.9415(9) 0.102(8) Uani 1 1 d D . . . .
H28A H 0.447926 -0.049493 0.976281 0.123 Uiso 1 1 calc R U . . .
C29A C 0.7773(10) 0.2815(12) 0.7879(10) 0.049(3) Uani 1 1 d . . . . .
C30A C 0.7963(14) 0.1980(14) 0.8351(11) 0.070(5) Uani 1 1 d . . . . .
H30A H 0.814030 0.188323 0.877911 0.084 Uiso 1 1 calc R U . . .
C31A C 0.7892(14) 0.1295(13) 0.8199(11) 0.066(4) Uani 1 1 d . . . . .
S2A S 0.7892(5) 0.4469(4) 0.7418(4) 0.088(2) Uani 1 1 d D . . . .
C33A C 0.7923(13) 0.3498(7) 0.8033(7) 0.079(6) Uani 1 1 d D . . . .
C34A C 0.8126(18) 0.3475(11) 0.8666(7) 0.103(8) Uani 1 1 d D . . . .
H34A H 0.821784 0.299370 0.907109 0.123 Uiso 1 1 calc R U . . .
C35A C 0.816(3) 0.4312(14) 0.8569(9) 0.146(14) Uani 1 1 d D . . . .
H35A H 0.824003 0.445994 0.893446 0.175 Uiso 1 1 calc R U . . .
C36A C 0.808(2) 0.4861(11) 0.7960(9) 0.138(13) Uani 1 1 d D . . . .
H36A H 0.812837 0.543090 0.783299 0.166 Uiso 1 1 calc R U . . .
C37A C 0.7814(11) 0.4008(10) 0.5777(8) 0.045(4) Uani 1 1 d . . . . .
C38A C 0.8737(12) 0.3504(11) 0.5836(10) 0.056(5) Uani 1 1 d . . . . .
H38A H 0.921984 0.378166 0.575316 0.067 Uiso 1 1 calc R U . . .
C39A C 0.8932(11) 0.2652(11) 0.6006(8) 0.041(3) Uani 1 1 d . . . . .
S3A S 0.6627(4) 0.5473(3) 0.5533(3) 0.087(2) Uani 1 1 d D . . . .
C41A C 0.7710(7) 0.4914(6) 0.5457(10) 0.057(5) Uani 1 1 d D . . . .
C42A C 0.8352(7) 0.5457(9) 0.5162(10) 0.059(5) Uani 1 1 d D . . . .
H42A H 0.899455 0.528840 0.506492 0.071 Uiso 1 1 calc R U . . .
C43A C 0.7839(10) 0.6295(8) 0.5043(12) 0.086(6) Uani 1 1 d D U . . .
H43A H 0.812352 0.676333 0.488418 0.103 Uiso 1 1 calc R U . . .
C44A C 0.6965(10) 0.6388(6) 0.5162(12) 0.089(7) Uani 1 1 d D . . . .
H44A H 0.655651 0.692220 0.504972 0.107 Uiso 1 1 calc R U . . .
Eu2 Eu 0.29235(5) 0.71009(4) 0.78830(3) 0.0283(2) Uani 1 1 d . . . . .
F1B F 0.4813(9) 0.8391(10) 0.8726(8) 0.090(4) Uani 0.860(14) 1 d D U P B 1
F2B F 0.3961(12) 0.8218(10) 0.9717(6) 0.091(4) Uani 0.860(14) 1 d D U P B 1
F3B F 0.3411(10) 0.9019(9) 0.8787(7) 0.082(4) Uani 0.860(14) 1 d D U P B 1
F1D F 0.464(4) 0.791(4) 0.949(3) 0.088(5) Uani 0.140(14) 1 d D U P B 2
F2D F 0.431(5) 0.896(4) 0.858(3) 0.088(5) Uani 0.140(14) 1 d D U P B 2
F3D F 0.327(4) 0.861(5) 0.944(4) 0.090(5) Uani 0.140(14) 1 d D U P B 2
C24B C 0.4006(13) 0.8312(12) 0.9058(9) 0.081(4) Uani 1 1 d D . . . .
F4B F 0.6701(6) 0.6581(6) 0.6882(6) 0.073(3) Uani 1 1 d D . . . .
F5B F 0.5978(8) 0.7541(7) 0.7307(5) 0.070(3) Uani 1 1 d D . . . .
F6B F 0.5895(7) 0.7711(6) 0.6272(4) 0.057(3) Uani 1 1 d D . . . .
C32B C 0.5918(9) 0.7140(8) 0.6902(7) 0.046(3) Uani 1 1 d D . . . .
F7B F 0.1393(12) 0.8104(13) 0.9763(10) 0.092(5) Uani 0.658(18) 1 d D U P C 1
F8B F 0.0060(14) 0.7797(14) 0.9970(11) 0.110(5) Uani 0.658(18) 1 d D U P C 1
F9B F 0.0429(16) 0.8846(10) 0.9112(9) 0.093(5) Uani 0.658(18) 1 d D U P C 1
F7D F 0.108(2) 0.858(2) 0.9570(19) 0.093(5) Uani 0.342(18) 1 d D U P C 2
F8D F 0.049(3) 0.7498(18) 1.0122(13) 0.101(6) Uani 0.342(18) 1 d D U P C 2
F9D F -0.006(2) 0.846(3) 0.9246(19) 0.104(6) Uani 0.342(18) 1 d D U P C 2
C40B C 0.0729(12) 0.8035(10) 0.9494(8) 0.086(5) Uani 1 1 d D . . . .
O1B O 0.3212(8) 0.6133(6) 0.8992(5) 0.045(3) Uani 1 1 d . . . . .
O2B O 0.3655(9) 0.7713(7) 0.8352(5) 0.052(3) Uani 1 1 d . . . . .
O3B O 0.3684(7) 0.5800(6) 0.7762(5) 0.032(2) Uani 1 1 d . . . . .
O4B O 0.4331(6) 0.7300(6) 0.7107(5) 0.030(2) Uani 1 1 d . . . . .
O5B O 0.1737(8) 0.6377(7) 0.8237(5) 0.046(2) Uani 1 1 d . . . . .
O6B O 0.1754(8) 0.7751(7) 0.8559(5) 0.048(3) Uani 1 1 d . . . . .
O7B O 0.0436(8) 1.1716(7) 0.4055(6) 0.058(3) Uani 1 1 d . . . . .
H7B H 0.074140 1.136585 0.436483 0.088 Uiso 1 1 calc R U . . .
N1B N 0.2389(8) 0.8566(8) 0.7036(6) 0.032(2) Uani 1 1 d . . . . .
N2B N 0.2414(8) 0.7157(7) 0.6794(6) 0.032(2) Uani 1 1 d . . . . .
N3B N 0.1191(7) 1.0223(7) 0.4836(6) 0.035(3) Uani 1 1 d . . . . .
N4B N 0.1288(7) 0.9073(8) 0.4595(5) 0.033(2) Uani 1 1 d . . . . .
H4B H 0.125649 0.875552 0.437003 0.040 Uiso 1 1 calc R U . . .
C1B C 0.2323(11) 0.9233(9) 0.7197(8) 0.040(3) Uani 1 1 d . . . . .
H1BA H 0.248369 0.915107 0.762675 0.049 Uiso 1 1 calc R U . . .
C2B C 0.2026(10) 1.0061(10) 0.6761(8) 0.039(3) Uani 1 1 d . . . . .
H2BA H 0.200462 1.052648 0.689123 0.047 Uiso 1 1 calc R U . . .
C3B C 0.1762(10) 1.0196(9) 0.6137(7) 0.037(3) Uani 1 1 d . . . . .
H3BA H 0.157159 1.075103 0.582768 0.045 Uiso 1 1 calc R U . . .
C5B C 0.1787(10) 0.9486(9) 0.5982(7) 0.035(3) Uani 1 1 d . . . . .
C6B C 0.1526(9) 0.9512(9) 0.5357(7) 0.033(3) Uani 1 1 d . . . . .
C7B C 0.1062(9) 0.9946(9) 0.4380(7) 0.035(3) Uani 1 1 d . . . . .
C8B C 0.0657(9) 1.0476(10) 0.3756(7) 0.040(3) Uani 1 1 d . . . . .
C9B C 0.0384(10) 1.1348(11) 0.3626(8) 0.046(3) Uani 1 1 d . . . . .
C10B C 0.0006(10) 1.1857(10) 0.3020(8) 0.042(3) Uani 1 1 d . U . . .
H10B H -0.019795 1.244769 0.292568 0.050 Uiso 1 1 calc R U . . .
C11B C -0.0069(12) 1.1517(11) 0.2571(9) 0.052(4) Uani 1 1 d . U . . .
H11B H -0.032770 1.187634 0.216464 0.062 Uiso 1 1 calc R U . . .
C12B C 0.0217(10) 1.0665(11) 0.2683(7) 0.044(3) Uani 1 1 d . . . . .
H12B H 0.015144 1.043012 0.236664 0.053 Uiso 1 1 calc R U . . .
C13B C 0.0604(10) 1.0165(12) 0.3275(7) 0.047(3) Uani 1 1 d . . . . .
H13B H 0.084048 0.958128 0.334766 0.056 Uiso 1 1 calc R U . . .
C14B C 0.1575(9) 0.8796(9) 0.5235(6) 0.031(3) Uani 1 1 d . . . . .
C15B C 0.1867(8) 0.7964(9) 0.5684(6) 0.028(2) Uani 1 1 d . . . . .
C16B C 0.1891(10) 0.7211(9) 0.5601(8) 0.039(3) Uani 1 1 d . . . . .
H16B H 0.174253 0.722434 0.518715 0.046 Uiso 1 1 calc R U . . .
C17B C 0.2127(11) 0.6440(10) 0.6115(7) 0.040(3) Uani 1 1 d . . . . .
H17B H 0.209818 0.592321 0.608299 0.048 Uiso 1 1 calc R U . . .
C18B C 0.2410(9) 0.6468(9) 0.6680(7) 0.031(3) Uani 1 1 d . . . . .
H18B H 0.262046 0.594139 0.701614 0.037 Uiso 1 1 calc R U . . .
C19B C 0.2114(9) 0.8681(8) 0.6441(7) 0.029(2) Uani 1 1 d . . . . .
C20B C 0.2131(8) 0.7911(8) 0.6310(6) 0.026(2) Uani 1 1 d . . . . .
C21B C 0.3476(15) 0.6141(11) 0.9500(9) 0.057(5) Uani 1 1 d . . . . .
C22B C 0.3716(17) 0.6872(13) 0.9506(10) 0.075(7) Uani 1 1 d . . . . .
H22B H 0.386599 0.685524 0.992088 0.090 Uiso 1 1 calc R U . . .
C23B C 0.3738(18) 0.7617(14) 0.8920(9) 0.074(6) Uani 1 1 d . . . . .
S1B S 0.3006(8) 0.4602(4) 1.0151(3) 0.079(3) Uani 0.852(15) 1 d D U P D 1
C25B C 0.3554(13) 0.5335(8) 1.0107(8) 0.075(4) Uani 0.852(15) 1 d D U P D 1
C26B C 0.4054(13) 0.5048(10) 1.0676(9) 0.076(4) Uani 0.852(15) 1 d D U P D 1
H26B H 0.439732 0.535520 1.076718 0.092 Uiso 0.852(15) 1 calc R U P D 1
C27B C 0.3936(16) 0.4214(10) 1.1074(9) 0.083(4) Uani 0.852(15) 1 d D U P D 1
H27B H 0.423671 0.388039 1.146470 0.100 Uiso 0.852(15) 1 calc R U P D 1
C28B C 0.3399(16) 0.3932(9) 1.0878(8) 0.082(4) Uani 0.852(15) 1 d D U P D 1
H28B H 0.324425 0.339600 1.112295 0.099 Uiso 0.852(15) 1 calc R U P D 1
S1D S 0.370(4) 0.452(2) 1.0008(17) 0.080(4) Uani 0.148(15) 1 d D U P D 2
C25D C 0.366(4) 0.5427(16) 1.012(2) 0.078(4) Uani 0.148(15) 1 d D U P D 2
C26D C 0.409(5) 0.528(2) 1.070(2) 0.078(4) Uani 0.148(15) 1 d D U P D 2
H26D H 0.415145 0.568761 1.086743 0.094 Uiso 0.148(15) 1 calc R U P D 2
C27D C 0.442(4) 0.439(2) 1.098(2) 0.080(5) Uani 0.148(15) 1 d D U P D 2
H27D H 0.474295 0.414051 1.136371 0.096 Uiso 0.148(15) 1 calc R U P D 2
C28D C 0.425(4) 0.3940(17) 1.068(2) 0.080(4) Uani 0.148(15) 1 d D U P D 2
H28D H 0.442707 0.334140 1.083401 0.096 Uiso 0.148(15) 1 calc R U P D 2
C29B C 0.4500(9) 0.5431(8) 0.7754(6) 0.026(2) Uani 1 1 d . . . . .
C30B C 0.5217(9) 0.5883(8) 0.7462(6) 0.029(3) Uani 1 1 d . . . . .
H30B H 0.582708 0.556970 0.746845 0.035 Uiso 1 1 calc R U . . .
C31B C 0.5072(9) 0.6763(8) 0.7165(7) 0.028(3) Uani 1 1 d . . . . .
S2B S 0.3855(3) 0.4048(2) 0.8646(2) 0.0464(10) Uani 1 1 d D . . . .
C33B C 0.4707(6) 0.4534(6) 0.8141(6) 0.030(3) Uani 1 1 d D . . . .
C34B C 0.5578(7) 0.3963(7) 0.8191(7) 0.039(3) Uani 1 1 d D . . . .
H34B H 0.615009 0.409138 0.795033 0.047 Uiso 1 1 calc R U . . .
C35B C 0.5419(8) 0.3170(7) 0.8670(8) 0.043(4) Uani 1 1 d D . . . .
H35B H 0.590208 0.269188 0.878997 0.051 Uiso 1 1 calc R U . . .
C36B C 0.4584(8) 0.3133(6) 0.8935(7) 0.046(4) Uani 1 1 d D . . . .
H36B H 0.440247 0.263494 0.926196 0.055 Uiso 1 1 calc R U . . .
C37B C 0.1081(11) 0.6295(12) 0.8732(8) 0.050(3) Uani 1 1 d . . . . .
C38B C 0.0772(13) 0.6831(13) 0.9141(9) 0.061(4) Uani 1 1 d . . . . .
H38B H 0.028909 0.671543 0.951276 0.074 Uiso 1 1 calc R U . . .
C39B C 0.1137(13) 0.7483(12) 0.9018(9) 0.055(4) Uani 1 1 d . . . . .
S3B S 0.1185(5) 0.4832(4) 0.8535(4) 0.100(2) Uani 1 1 d D . . . .
C41B C 0.0643(10) 0.5634(9) 0.8834(9) 0.072(5) Uani 1 1 d D . . . .
C42B C -0.0226(10) 0.5502(12) 0.9233(9) 0.088(7) Uani 1 1 d D . . . .
H42B H -0.064181 0.585864 0.946097 0.106 Uiso 1 1 calc R U . . .
C43B C -0.0342(12) 0.4736(14) 0.9220(14) 0.129(11) Uani 1 1 d D . . . .
H43B H -0.087246 0.451825 0.945311 0.155 Uiso 1 1 calc R U . . .
C44B C 0.0310(13) 0.4350(13) 0.8875(15) 0.137(11) Uani 1 1 d D . . . .
H44B H 0.029307 0.384233 0.882133 0.164 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7896(5) -0.2962(4) 1.0106(4) 0.099(2) Uani 1 1 d D U . . .
Cl2S Cl 0.6584(5) -0.1740(4) 0.9284(4) 0.110(2) Uani 1 1 d D U . . .
Cl3S Cl 0.8405(6) -0.2058(6) 0.8719(5) 0.149(3) Uani 1 1 d D U . . .
C1S C 0.7683(11) -0.2010(13) 0.9459(9) 0.104(3) Uani 1 1 d D U . . .
H1S H 0.779235 -0.156291 0.959490 0.125 Uiso 1 1 calc R U . . .
Cl1T Cl 0.0025(9) 1.4122(8) 0.2815(6) 0.197(4) Uani 1 1 d D U . . .
Cl2T Cl -0.0291(9) 1.4391(9) 0.4078(7) 0.216(4) Uani 1 1 d D U . . .
Cl3T Cl 0.1379(9) 1.3409(10) 0.3706(7) 0.231(5) Uani 1 1 d D U . . .
C1T C 0.0247(16) 1.3689(19) 0.3645(12) 0.205(5) Uani 1 1 d D U . . .
H1TA H -0.001161 1.316973 0.387717 0.246 Uiso 1 1 calc R 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
Eu1 O1A 2.340(10) . ?
Eu1 O2A 2.373(9) . ?
Eu1 O3A 2.375(11) . ?
Eu1 O5A 2.383(9) . ?
Eu1 O4A 2.388(10) . ?
Eu1 O6A 2.413(9) . ?
Eu1 N2A 2.545(12) . ?
Eu1 N1A 2.623(11) . ?
F1A C24A 1.338(14) . ?
F2A C24A 1.318(14) . ?
F3A C24A 1.323(14) . ?
C24A C23A 1.57(2) . ?
F4A C32A 1.355(18) . ?
F5A C32A 1.315(17) . ?
F6A C32A 1.340(18) . ?
F4C C32A 1.341(17) . ?
F5C C32A 1.270(17) . ?
F6C C32A 1.375(17) . ?
C32A C31A 1.48(2) . ?
F7A C40A 1.341(15) . ?
F8A C40A 1.313(15) . ?
F9A C40A 1.335(15) . ?
C40A C39A 1.52(2) . ?
O1A C21A 1.263(18) . ?
O2A C23A 1.239(16) . ?
O3A C29A 1.29(2) . ?
O4A C31A 1.26(2) . ?
O5A C37A 1.210(18) . ?
O6A C39A 1.321(19) . ?
O7A C9A 1.342(18) . ?
O7A H7AC 0.8400 . ?
N1A C1A 1.304(15) . ?
N1A C19A 1.350(17) . ?
N2A C18A 1.333(16) . ?
N2A C20A 1.376(17) . ?
N3A C7A 1.330(18) . ?
N3A C6A 1.362(17) . ?
N4A C7A 1.354(16) . ?
N4A C14A 1.384(17) . ?
N4A H4A 0.8800 . ?
C1A C2A 1.395(18) . ?
C1A H1AA 0.9500 . ?
C2A C4A 1.33(2) . ?
C2A H2AA 0.9500 . ?
C4A C5A 1.403(17) . ?
C4A H4AA 0.9500 . ?
C5A C19A 1.430(18) . ?
C5A C6A 1.449(19) . ?
C6A C14A 1.383(17) . ?
C7A C8A 1.49(2) . ?
C8A C13A 1.39(2) . ?
C8A C9A 1.391(19) . ?
C9A C10A 1.37(2) . ?
C10A C11A 1.36(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.40(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.39(2) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.419(18) . ?
C15A C20A 1.397(19) . ?
C15A C16A 1.407(16) . ?
C16A C17A 1.350(18) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.40(2) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.454(17) . ?
C21A C22A 1.43(2) . ?
C21A C25A 1.471(17) . ?
C22A C23A 1.35(2) . ?
C22A H22A 0.9500 . ?
S1A C28A 1.666(9) . ?
S1A C25A 1.695(8) . ?
C25A C26A 1.436(10) . ?
C26A C27A 1.419(11) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.290(13) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.41(3) . ?
C29A C33A 1.45(2) . ?
C30A C31A 1.40(3) . ?
C30A H30A 0.9500 . ?
S2A C36A 1.666(9) . ?
S2A C33A 1.695(9) . ?
C33A C34A 1.436(10) . ?
C34A C35A 1.419(11) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.290(13) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C41A 1.446(19) . ?
C37A C38A 1.46(2) . ?
C38A C39A 1.36(2) . ?
C38A H38A 0.9500 . ?
S3A C44A 1.666(9) . ?
S3A C41A 1.694(9) . ?
C41A C42A 1.437(10) . ?
C42A C43A 1.419(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.290(13) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
Eu2 O5B 2.339(12) . ?
Eu2 O2B 2.341(12) . ?
Eu2 O3B 2.341(9) . ?
Eu2 O6B 2.350(10) . ?
Eu2 O1B 2.369(9) . ?
Eu2 O4B 2.421(10) . ?
Eu2 N1B 2.545(12) . ?
Eu2 N2B 2.575(11) . ?
F1B C24B 1.295(16) . ?
F2B C24B 1.332(15) . ?
F3B C24B 1.334(16) . ?
F1D C24B 1.35(2) . ?
F2D C24B 1.31(2) . ?
F3D C24B 1.34(2) . ?
C24B C23B 1.54(3) . ?
F4B C32B 1.333(14) . ?
F5B C32B 1.337(14) . ?
F6B C32B 1.329(13) . ?
C32B C31B 1.52(2) . ?
F7B C40B 1.342(17) . ?
F8B C40B 1.300(16) . ?
F9B C40B 1.349(16) . ?
F7D C40B 1.307(18) . ?
F8D C40B 1.338(18) . ?
F9D C40B 1.343(18) . ?
C40B C39B 1.57(2) . ?
O1B C21B 1.249(18) . ?
O2B C23B 1.19(2) . ?
O3B C29B 1.246(15) . ?
O4B C31B 1.260(15) . ?
O5B C37B 1.270(19) . ?
O6B C39B 1.24(2) . ?
O7B C9B 1.33(2) . ?
O7B H7B 0.8400 . ?
N1B C1B 1.315(19) . ?
N1B C19B 1.352(18) . ?
N2B C18B 1.325(18) . ?
N2B C20B 1.356(15) . ?
N3B C7B 1.32(2) . ?
N3B C6B 1.376(16) . ?
N4B C7B 1.384(18) . ?
N4B C14B 1.391(16) . ?
N4B H4B 0.8800 . ?
C1B C2B 1.40(2) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.39(2) . ?
C2B H2BA 0.9500 . ?
C3B C5B 1.40(2) . ?
C3B H3BA 0.9500 . ?
C5B C19B 1.403(17) . ?
C5B C6B 1.46(2) . ?
C6B C14B 1.36(2) . ?
C7B C8B 1.459(18) . ?
C8B C13B 1.36(2) . ?
C8B C9B 1.40(2) . ?
C9B C10B 1.40(2) . ?
C10B C11B 1.35(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.38(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.39(2) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.417(17) . ?
C15B C16B 1.39(2) . ?
C15B C20B 1.442(18) . ?
C16B C17B 1.388(19) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.39(2) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.475(19) . ?
C21B C22B 1.44(3) . ?
C21B C25D 1.45(3) . ?
C21B C25B 1.50(2) . ?
C22B C23B 1.42(3) . ?
C22B H22B 0.9500 . ?
S1B C28B 1.666(9) . ?
S1B C25B 1.695(9) . ?
C25B C26B 1.437(10) . ?
C26B C27B 1.419(11) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.290(13) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
S1D C28D 1.666(9) . ?
S1D C25D 1.695(9) . ?
C25D C26D 1.436(10) . ?
C26D C27D 1.419(11) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.290(13) . ?
C27D H27D 0.9500 . ?
C28D H28D 0.9500 . ?
C29B C30B 1.427(19) . ?
C29B C33B 1.449(15) . ?
C30B C31B 1.399(17) . ?
C30B H30B 0.9500 . ?
S2B C36B 1.667(9) . ?
S2B C33B 1.694(8) . ?
C33B C34B 1.436(10) . ?
C34B C35B 1.419(11) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.290(13) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C41B 1.43(2) . ?
C37B C38B 1.43(3) . ?
C38B C39B 1.33(3) . ?
C38B H38B 0.9500 . ?
S3B C44B 1.666(9) . ?
S3B C41B 1.694(8) . ?
C41B C42B 1.436(10) . ?
C42B C43B 1.419(11) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.290(13) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
Cl1S C1S 1.709(17) . ?
Cl2S C1S 1.723(17) . ?
Cl3S C1S 1.715(17) . ?
C1S H1S 1.0000 . ?
Cl1T C1T 1.705(19) . ?
Cl2T C1T 1.733(19) . ?
Cl3T C1T 1.703(19) . ?
C1T H1TA 1.0000 . ?

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
O1A Eu1 O2A 71.1(3) . . ?
O1A Eu1 O3A 98.6(4) . . ?
O2A Eu1 O3A 89.2(3) . . ?
O1A Eu1 O5A 141.8(3) . . ?
O2A Eu1 O5A 71.9(3) . . ?
O3A Eu1 O5A 71.5(4) . . ?
O1A Eu1 O4A 73.3(4) . . ?
O2A Eu1 O4A 136.1(4) . . ?
O3A Eu1 O4A 71.4(4) . . ?
O5A Eu1 O4A 132.0(4) . . ?
O1A Eu1 O6A 146.7(3) . . ?
O2A Eu1 O6A 142.0(3) . . ?
O3A Eu1 O6A 86.9(3) . . ?
O5A Eu1 O6A 71.1(3) . . ?
O4A Eu1 O6A 77.5(4) . . ?
O1A Eu1 N2A 103.5(4) . . ?
O2A Eu1 N2A 73.3(3) . . ?
O3A Eu1 N2A 145.2(4) . . ?
O5A Eu1 N2A 74.5(4) . . ?
O4A Eu1 N2A 140.8(4) . . ?
O6A Eu1 N2A 89.0(3) . . ?
O1A Eu1 N1A 76.3(3) . . ?
O2A Eu1 N1A 116.4(4) . . ?
O3A Eu1 N1A 149.4(3) . . ?
O5A Eu1 N1A 130.2(3) . . ?
O4A Eu1 N1A 78.3(4) . . ?
O6A Eu1 N1A 82.4(3) . . ?
N2A Eu1 N1A 63.4(3) . . ?
F2A C24A F3A 108.4(12) . . ?
F2A C24A F1A 108.1(12) . . ?
F3A C24A F1A 106.7(11) . . ?
F2A C24A C23A 110.0(11) . . ?
F3A C24A C23A 111.6(12) . . ?
F1A C24A C23A 111.9(12) . . ?
F5A C32A F6A 108.2(16) . . ?
F5C C32A F4C 111.9(17) . . ?
F5A C32A F4A 106.1(17) . . ?
F6A C32A F4A 104.4(16) . . ?
F5C C32A F6C 107.9(15) . . ?
F4C C32A F6C 103.0(14) . . ?
F5C C32A C31A 116.5(19) . . ?
F5A C32A C31A 113(2) . . ?
F6A C32A C31A 119(2) . . ?
F4C C32A C31A 110.4(18) . . ?
F4A C32A C31A 105.2(19) . . ?
F6C C32A C31A 106.1(17) . . ?
F8A C40A F9A 105.4(13) . . ?
F8A C40A F7A 107.4(13) . . ?
F9A C40A F7A 109.8(13) . . ?
F8A C40A C39A 115.0(14) . . ?
F9A C40A C39A 109.4(13) . . ?
F7A C40A C39A 109.6(12) . . ?
C21A O1A Eu1 136.5(9) . . ?
C23A O2A Eu1 133.9(9) . . ?
C29A O3A Eu1 135.8(11) . . ?
C31A O4A Eu1 133.1(12) . . ?
C37A O5A Eu1 133.1(9) . . ?
C39A O6A Eu1 120.8(9) . . ?
C9A O7A H7AC 109.5 . . ?
C1A N1A C19A 120.6(12) . . ?
C1A N1A Eu1 121.3(10) . . ?
C19A N1A Eu1 118.0(8) . . ?
C18A N2A C20A 116.1(12) . . ?
C18A N2A Eu1 121.0(9) . . ?
C20A N2A Eu1 122.9(8) . . ?
C7A N3A C6A 105.2(11) . . ?
C7A N4A C14A 106.1(11) . . ?
C7A N4A H4A 126.9 . . ?
C14A N4A H4A 126.9 . . ?
N1A C1A C2A 122.6(14) . . ?
N1A C1A H1AA 118.7 . . ?
C2A C1A H1AA 118.7 . . ?
C4A C2A C1A 119.9(13) . . ?
C4A C2A H2AA 120.1 . . ?
C1A C2A H2AA 120.1 . . ?
C2A C4A C5A 118.8(13) . . ?
C2A C4A H4AA 120.6 . . ?
C5A C4A H4AA 120.6 . . ?
C4A C5A C19A 119.2(13) . . ?
C4A C5A C6A 123.6(12) . . ?
C19A C5A C6A 117.2(11) . . ?
N3A C6A C14A 110.2(12) . . ?
N3A C6A C5A 130.4(12) . . ?
C14A C6A C5A 119.4(12) . . ?
N3A C7A N4A 112.6(12) . . ?
N3A C7A C8A 122.4(12) . . ?
N4A C7A C8A 125.0(13) . . ?
C13A C8A C9A 121.1(14) . . ?
C13A C8A C7A 118.8(12) . . ?
C9A C8A C7A 120.1(14) . . ?
O7A C9A C10A 117.6(14) . . ?
O7A C9A C8A 123.5(14) . . ?
C10A C9A C8A 119.0(15) . . ?
C11A C10A C9A 120.8(15) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C10A C11A C12A 121.6(16) . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A H11A 119.2 . . ?
C13A C12A C11A 118.0(16) . . ?
C13A C12A H12A 121.0 . . ?
C11A C12A H12A 121.0 . . ?
C8A C13A C12A 119.6(14) . . ?
C8A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C6A C14A N4A 105.9(11) . . ?
C6A C14A C15A 124.8(13) . . ?
N4A C14A C15A 129.2(12) . . ?
C20A C15A C16A 116.9(12) . . ?
C20A C15A C14A 116.5(11) . . ?
C16A C15A C14A 126.5(13) . . ?
C17A C16A C15A 119.0(13) . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A H16A 120.5 . . ?
C16A C17A C18A 120.8(12) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
N2A C18A C17A 122.7(13) . . ?
N2A C18A H18A 118.6 . . ?
C17A C18A H18A 118.6 . . ?
N1A C19A C5A 118.7(11) . . ?
N1A C19A C20A 120.5(12) . . ?
C5A C19A C20A 120.8(12) . . ?
N2A C20A C15A 124.2(11) . . ?
N2A C20A C19A 114.7(12) . . ?
C15A C20A C19A 121.1(12) . . ?
O1A C21A C22A 126.4(14) . . ?
O1A C21A C25A 115.0(13) . . ?
C22A C21A C25A 118.6(13) . . ?
C23A C22A C21A 119.0(14) . . ?
C23A C22A H22A 120.5 . . ?
C21A C22A H22A 120.5 . . ?
O2A C23A C22A 130.6(14) . . ?
O2A C23A C24A 111.1(13) . . ?
C22A C23A C24A 118.3(13) . . ?
C28A S1A C25A 92.0(5) . . ?
C26A C25A C21A 129.4(11) . . ?
C26A C25A S1A 111.6(6) . . ?
C21A C25A S1A 118.9(10) . . ?
C27A C26A C25A 106.6(8) . . ?
C27A C26A H26A 126.7 . . ?
C25A C26A H26A 126.7 . . ?
C28A C27A C26A 116.6(9) . . ?
C28A C27A H27A 121.7 . . ?
C26A C27A H27A 121.7 . . ?
C27A C28A S1A 113.2(8) . . ?
C27A C28A H28A 123.4 . . ?
S1A C28A H28A 123.4 . . ?
O3A C29A C30A 125.5(18) . . ?
O3A C29A C33A 115.1(15) . . ?
C30A C29A C33A 119.3(17) . . ?
C31A C30A C29A 121.1(19) . . ?
C31A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
O4A C31A C30A 127.8(19) . . ?
O4A C31A C32A 119.3(19) . . ?
C30A C31A C32A 112.7(18) . . ?
C36A S2A C33A 92.0(5) . . ?
C34A C33A C29A 128.1(13) . . ?
C34A C33A S2A 111.6(6) . . ?
C29A C33A S2A 120.3(12) . . ?
C35A C34A C33A 106.6(8) . . ?
C35A C34A H34A 126.7 . . ?
C33A C34A H34A 126.7 . . ?
C36A C35A C34A 116.5(9) . . ?
C36A C35A H35A 121.7 . . ?
C34A C35A H35A 121.7 . . ?
C35A C36A S2A 113.1(8) . . ?
C35A C36A H36A 123.4 . . ?
S2A C36A H36A 123.4 . . ?
O5A C37A C41A 121.4(14) . . ?
O5A C37A C38A 121.0(15) . . ?
C41A C37A C38A 117.4(14) . . ?
C39A C38A C37A 122.4(17) . . ?
C39A C38A H38A 118.8 . . ?
C37A C38A H38A 118.8 . . ?
O6A C39A C38A 130.4(15) . . ?
O6A C39A C40A 111.3(13) . . ?
C38A C39A C40A 118.1(16) . . ?
C44A S3A C41A 92.0(5) . . ?
C42A C41A C37A 132.9(11) . . ?
C42A C41A S3A 111.6(6) . . ?
C37A C41A S3A 114.9(9) . . ?
C43A C42A C41A 106.5(8) . . ?
C43A C42A H42A 126.7 . . ?
C41A C42A H42A 126.7 . . ?
C44A C43A C42A 116.5(9) . . ?
C44A C43A H43A 121.8 . . ?
C42A C43A H43A 121.8 . . ?
C43A C44A S3A 113.0(8) . . ?
C43A C44A H44A 123.5 . . ?
S3A C44A H44A 123.5 . . ?
O5B Eu2 O2B 137.9(4) . . ?
O5B Eu2 O3B 78.4(4) . . ?
O2B Eu2 O3B 117.6(4) . . ?
O5B Eu2 O6B 72.2(4) . . ?
O2B Eu2 O6B 75.0(4) . . ?
O3B Eu2 O6B 143.9(4) . . ?
O5B Eu2 O1B 77.1(4) . . ?
O2B Eu2 O1B 72.4(4) . . ?
O3B Eu2 O1B 72.4(3) . . ?
O6B Eu2 O1B 80.9(4) . . ?
O5B Eu2 O4B 144.7(4) . . ?
O2B Eu2 O4B 74.8(4) . . ?
O3B Eu2 O4B 72.2(3) . . ?
O6B Eu2 O4B 141.9(4) . . ?
O1B Eu2 O4B 111.0(4) . . ?
O5B Eu2 N1B 108.3(4) . . ?
O2B Eu2 N1B 88.3(4) . . ?
O3B Eu2 N1B 133.9(3) . . ?
O6B Eu2 N1B 76.4(4) . . ?
O1B Eu2 N1B 153.4(4) . . ?
O4B Eu2 N1B 80.0(3) . . ?
O5B Eu2 N2B 72.2(4) . . ?
O2B Eu2 N2B 146.6(4) . . ?
O3B Eu2 N2B 76.4(3) . . ?
O6B Eu2 N2B 112.7(4) . . ?
O1B Eu2 N2B 139.7(4) . . ?
O4B Eu2 N2B 82.1(4) . . ?
N1B Eu2 N2B 63.8(4) . . ?
F1B C24B F2B 110.8(15) . . ?
F1B C24B F3B 108.9(15) . . ?
F2B C24B F3B 106.9(14) . . ?
F2D C24B F3D 108(2) . . ?
F2D C24B F1D 106(2) . . ?
F3D C24B F1D 105(2) . . ?
F1B C24B C23B 108.2(17) . . ?
F2D C24B C23B 125(4) . . ?
F2B C24B C23B 116.5(16) . . ?
F3B C24B C23B 105.4(16) . . ?
F3D C24B C23B 105(4) . . ?
F1D C24B C23B 106(4) . . ?
F6B C32B F4B 106.8(11) . . ?
F6B C32B F5B 106.3(11) . . ?
F4B C32B F5B 106.2(11) . . ?
F6B C32B C31B 112.0(11) . . ?
F4B C32B C31B 114.8(11) . . ?
F5B C32B C31B 110.4(12) . . ?
F7D C40B F8D 108.0(17) . . ?
F8B C40B F7B 111.3(16) . . ?
F7D C40B F9D 107.3(16) . . ?
F8D C40B F9D 105.2(17) . . ?
F8B C40B F9B 107.2(14) . . ?
F7B C40B F9B 101.3(14) . . ?
F8B C40B C39B 115.5(18) . . ?
F7D C40B C39B 128(2) . . ?
F8D C40B C39B 106(2) . . ?
F7B C40B C39B 110.2(15) . . ?
F9D C40B C39B 100(2) . . ?
F9B C40B C39B 110.5(14) . . ?
C21B O1B Eu2 136.8(11) . . ?
C23B O2B Eu2 134.4(14) . . ?
C29B O3B Eu2 131.8(9) . . ?
C31B O4B Eu2 124.6(8) . . ?
C37B O5B Eu2 134.3(12) . . ?
C39B O6B Eu2 132.0(12) . . ?
C9B O7B H7B 109.5 . . ?
C1B N1B C19B 118.5(13) . . ?
C1B N1B Eu2 119.4(10) . . ?
C19B N1B Eu2 122.0(9) . . ?
C18B N2B C20B 117.2(12) . . ?
C18B N2B Eu2 122.6(9) . . ?
C20B N2B Eu2 120.2(9) . . ?
C7B N3B C6B 105.4(13) . . ?
C7B N4B C14B 106.6(13) . . ?
C7B N4B H4B 126.7 . . ?
C14B N4B H4B 126.7 . . ?
N1B C1B C2B 122.8(15) . . ?
N1B C1B H1BA 118.6 . . ?
C2B C1B H1BA 118.6 . . ?
C3B C2B C1B 119.6(15) . . ?
C3B C2B H2BA 120.2 . . ?
C1B C2B H2BA 120.2 . . ?
C2B C3B C5B 117.5(13) . . ?
C2B C3B H3BA 121.3 . . ?
C5B C3B H3BA 121.3 . . ?
C3B C5B C19B 119.0(14) . . ?
C3B C5B C6B 124.7(13) . . ?
C19B C5B C6B 116.2(14) . . ?
C14B C6B N3B 111.6(13) . . ?
C14B C6B C5B 121.8(12) . . ?
N3B C6B C5B 126.6(14) . . ?
N3B C7B N4B 111.3(12) . . ?
N3B C7B C8B 124.9(14) . . ?
N4B C7B C8B 123.6(15) . . ?
C13B C8B C9B 119.3(14) . . ?
C13B C8B C7B 122.3(15) . . ?
C9B C8B C7B 118.2(16) . . ?
O7B C9B C8B 123.8(14) . . ?
O7B C9B C10B 118.2(15) . . ?
C8B C9B C10B 118.0(17) . . ?
C11B C10B C9B 120.7(16) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 121.9(16) . . ?
C10B C11B H11B 119.0 . . ?
C12B C11B H11B 119.0 . . ?
C11B C12B C13B 117.3(17) . . ?
C11B C12B H12B 121.3 . . ?
C13B C12B H12B 121.3 . . ?
C8B C13B C12B 122.5(17) . . ?
C8B C13B H13B 118.7 . . ?
C12B C13B H13B 118.7 . . ?
C6B C14B N4B 105.1(12) . . ?
C6B C14B C15B 125.0(13) . . ?
N4B C14B C15B 129.9(14) . . ?
C16B C15B C14B 127.4(13) . . ?
C16B C15B C20B 117.6(12) . . ?
C14B C15B C20B 114.9(13) . . ?
C17B C16B C15B 120.9(14) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C16B C17B C18B 116.1(15) . . ?
C16B C17B H17B 122.0 . . ?
C18B C17B H17B 122.0 . . ?
N2B C18B C17B 126.4(13) . . ?
N2B C18B H18B 116.8 . . ?
C17B C18B H18B 116.8 . . ?
N1B C19B C5B 122.4(14) . . ?
N1B C19B C20B 116.5(12) . . ?
C5B C19B C20B 121.0(13) . . ?
N2B C20B C15B 121.6(13) . . ?
N2B C20B C19B 117.5(12) . . ?
C15B C20B C19B 120.9(11) . . ?
O1B C21B C22B 122.5(16) . . ?
O1B C21B C25D 126(2) . . ?
C22B C21B C25D 111(2) . . ?
O1B C21B C25B 116.4(15) . . ?
C22B C21B C25B 121.1(14) . . ?
C23B C22B C21B 122.8(18) . . ?
C23B C22B H22B 118.6 . . ?
C21B C22B H22B 118.6 . . ?
O2B C23B C22B 127(2) . . ?
O2B C23B C24B 119.7(18) . . ?
C22B C23B C24B 112.9(16) . . ?
C28B S1B C25B 91.9(5) . . ?
C26B C25B C21B 130.5(12) . . ?
C26B C25B S1B 111.7(6) . . ?
C21B C25B S1B 117.8(11) . . ?
C27B C26B C25B 106.5(8) . . ?
C27B C26B H26B 126.7 . . ?
C25B C26B H26B 126.7 . . ?
C28B C27B C26B 116.6(9) . . ?
C28B C27B H27B 121.7 . . ?
C26B C27B H27B 121.7 . . ?
C27B C28B S1B 113.2(8) . . ?
C27B C28B H28B 123.4 . . ?
S1B C28B H28B 123.4 . . ?
C28D S1D C25D 92.0(5) . . ?
C26D C25D C21B 135(3) . . ?
C26D C25D S1D 111.6(6) . . ?
C21B C25D S1D 110(2) . . ?
C27D C26D C25D 106.6(8) . . ?
C27D C26D H26D 126.7 . . ?
C25D C26D H26D 126.7 . . ?
C28D C27D C26D 116.6(9) . . ?
C28D C27D H27D 121.7 . . ?
C26D C27D H27D 121.7 . . ?
C27D C28D S1D 113.2(8) . . ?
C27D C28D H28D 123.4 . . ?
S1D C28D H28D 123.4 . . ?
O3B C29B C30B 121.8(12) . . ?
O3B C29B C33B 117.9(12) . . ?
C30B C29B C33B 119.7(11) . . ?
C31B C30B C29B 123.6(12) . . ?
C31B C30B H30B 118.2 . . ?
C29B C30B H30B 118.2 . . ?
O4B C31B C30B 129.1(13) . . ?
O4B C31B C32B 114.5(11) . . ?
C30B C31B C32B 116.4(12) . . ?
C36B S2B C33B 91.9(5) . . ?
C34B C33B C29B 128.7(9) . . ?
C34B C33B S2B 111.7(6) . . ?
C29B C33B S2B 119.5(8) . . ?
C35B C34B C33B 106.6(8) . . ?
C35B C34B H34B 126.7 . . ?
C33B C34B H34B 126.7 . . ?
C36B C35B C34B 116.5(9) . . ?
C36B C35B H35B 121.7 . . ?
C34B C35B H35B 121.7 . . ?
C35B C36B S2B 113.2(8) . . ?
C35B C36B H36B 123.4 . . ?
S2B C36B H36B 123.4 . . ?
O5B C37B C41B 113.9(16) . . ?
O5B C37B C38B 124.2(18) . . ?
C41B C37B C38B 121.9(15) . . ?
C39B C38B C37B 122.1(17) . . ?
C39B C38B H38B 118.9 . . ?
C37B C38B H38B 118.9 . . ?
O6B C39B C38B 129.4(18) . . ?
O6B C39B C40B 113.0(18) . . ?
C38B C39B C40B 117.5(16) . . ?
C44B S3B C41B 92.0(5) . . ?
C37B C41B C42B 127.2(12) . . ?
C37B C41B S3B 120.9(11) . . ?
C42B C41B S3B 111.6(6) . . ?
C43B C42B C41B 106.6(8) . . ?
C43B C42B H42B 126.7 . . ?
C41B C42B H42B 126.7 . . ?
C44B C43B C42B 116.6(9) . . ?
C44B C43B H43B 121.7 . . ?
C42B C43B H43B 121.7 . . ?
C43B C44B S3B 113.1(8) . . ?
C43B C44B H44B 123.4 . . ?
S3B C44B H44B 123.4 . . ?
Cl1S C1S Cl3S 109.3(11) . . ?
Cl1S C1S Cl2S 112.2(11) . . ?
Cl3S C1S Cl2S 107.8(11) . . ?
Cl1S C1S H1S 109.2 . . ?
Cl3S C1S H1S 109.2 . . ?
Cl2S C1S H1S 109.2 . . ?
Cl3T C1T Cl1T 113.4(15) . . ?
Cl3T C1T Cl2T 109.5(14) . . ?
Cl1T C1T Cl2T 109.6(14) . . ?
Cl3T C1T H1TA 108.1 . . ?
Cl1T C1T H1TA 108.1 . . ?
Cl2T C1T H1TA 108.1 . . ?

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
C19A N1A C1A C2A 0(2) . . . . ?
Eu1 N1A C1A C2A -178.6(10) . . . . ?
N1A C1A C2A C4A 4(2) . . . . ?
C1A C2A C4A C5A -4(2) . . . . ?
C2A C4A C5A C19A 1(2) . . . . ?
C2A C4A C5A C6A -178.6(13) . . . . ?
C7A N3A C6A C14A -0.1(15) . . . . ?
C7A N3A C6A C5A -178.9(14) . . . . ?
C4A C5A C6A N3A 0(2) . . . . ?
C19A C5A C6A N3A 179.9(13) . . . . ?
C4A C5A C6A C14A -179.0(13) . . . . ?
C19A C5A C6A C14A 1.3(19) . . . . ?
C6A N3A C7A N4A 0.0(15) . . . . ?
C6A N3A C7A C8A 178.5(12) . . . . ?
C14A N4A C7A N3A 0.2(15) . . . . ?
C14A N4A C7A C8A -178.4(12) . . . . ?
N3A C7A C8A C13A -179.8(13) . . . . ?
N4A C7A C8A C13A -1(2) . . . . ?
N3A C7A C8A C9A 0(2) . . . . ?
N4A C7A C8A C9A 178.2(13) . . . . ?
C13A C8A C9A O7A -179.4(14) . . . . ?
C7A C8A C9A O7A 1(2) . . . . ?
C13A C8A C9A C10A 0(2) . . . . ?
C7A C8A C9A C10A -179.4(13) . . . . ?
O7A C9A C10A C11A -178.9(15) . . . . ?
C8A C9A C10A C11A 2(2) . . . . ?
C9A C10A C11A C12A -1(3) . . . . ?
C10A C11A C12A C13A -1(2) . . . . ?
C9A C8A C13A C12A -2(2) . . . . ?
C7A C8A C13A C12A 177.6(13) . . . . ?
C11A C12A C13A C8A 2(2) . . . . ?
N3A C6A C14A N4A 0.2(14) . . . . ?
C5A C6A C14A N4A 179.1(11) . . . . ?
N3A C6A C14A C15A 177.3(12) . . . . ?
C5A C6A C14A C15A -4(2) . . . . ?
C7A N4A C14A C6A -0.2(14) . . . . ?
C7A N4A C14A C15A -177.1(13) . . . . ?
C6A C14A C15A C20A 4.1(19) . . . . ?
N4A C14A C15A C20A -179.5(12) . . . . ?
C6A C14A C15A C16A -173.9(13) . . . . ?
N4A C14A C15A C16A 2(2) . . . . ?
C20A C15A C16A C17A 1.9(19) . . . . ?
C14A C15A C16A C17A 180.0(13) . . . . ?
C15A C16A C17A C18A -3(2) . . . . ?
C20A N2A C18A C17A -5(2) . . . . ?
Eu1 N2A C18A C17A 173.4(11) . . . . ?
C16A C17A C18A N2A 5(2) . . . . ?
C1A N1A C19A C5A -2.6(19) . . . . ?
Eu1 N1A C19A C5A 175.9(9) . . . . ?
C1A N1A C19A C20A 178.7(12) . . . . ?
Eu1 N1A C19A C20A -2.8(15) . . . . ?
C4A C5A C19A N1A 2.2(19) . . . . ?
C6A C5A C19A N1A -178.1(11) . . . . ?
C4A C5A C19A C20A -179.1(12) . . . . ?
C6A C5A C19A C20A 0.6(18) . . . . ?
C18A N2A C20A C15A 4.4(19) . . . . ?
Eu1 N2A C20A C15A -174.1(9) . . . . ?
C18A N2A C20A C19A -174.8(12) . . . . ?
Eu1 N2A C20A C19A 6.8(15) . . . . ?
C16A C15A C20A N2A -2.8(19) . . . . ?
C14A C15A C20A N2A 178.9(12) . . . . ?
C16A C15A C20A C19A 176.2(12) . . . . ?
C14A C15A C20A C19A -2.0(18) . . . . ?
N1A C19A C20A N2A -2.4(18) . . . . ?
C5A C19A C20A N2A 179.0(11) . . . . ?
N1A C19A C20A C15A 178.5(12) . . . . ?
C5A C19A C20A C15A -0.2(19) . . . . ?
Eu1 O1A C21A C22A -8(2) . . . . ?
Eu1 O1A C21A C25A 172.0(10) . . . . ?
O1A C21A C22A C23A -2(2) . . . . ?
C25A C21A C22A C23A 177.3(15) . . . . ?
Eu1 O2A C23A C22A 16(3) . . . . ?
Eu1 O2A C23A C24A -165.6(8) . . . . ?
C21A C22A C23A O2A -2(3) . . . . ?
C21A C22A C23A C24A -179.9(13) . . . . ?
F2A C24A C23A O2A 64.3(16) . . . . ?
F3A C24A C23A O2A -56.0(16) . . . . ?
F1A C24A C23A O2A -175.5(13) . . . . ?
F2A C24A C23A C22A -117.5(15) . . . . ?
F3A C24A C23A C22A 122.1(15) . . . . ?
F1A C24A C23A C22A 2.7(19) . . . . ?
O1A C21A C25A C26A 175.1(17) . . . . ?
C22A C21A C25A C26A -4(3) . . . . ?
O1A C21A C25A S1A -4(2) . . . . ?
C22A C21A C25A S1A 176.0(12) . . . . ?
C28A S1A C25A C26A -0.3(16) . . . . ?
C28A S1A C25A C21A 179.3(16) . . . . ?
C21A C25A C26A C27A -179.4(18) . . . . ?
S1A C25A C26A C27A 0(2) . . . . ?
C25A C26A C27A C28A 0(3) . . . . ?
C26A C27A C28A S1A 0(3) . . . . ?
C25A S1A C28A C27A 0(2) . . . . ?
Eu1 O3A C29A C30A 6(2) . . . . ?
Eu1 O3A C29A C33A -171.9(10) . . . . ?
O3A C29A C30A C31A 7(3) . . . . ?
C33A C29A C30A C31A -175.2(18) . . . . ?
Eu1 O4A C31A C30A -26(3) . . . . ?
Eu1 O4A C31A C32A 158.8(12) . . . . ?
C29A C30A C31A O4A 3(4) . . . . ?
C29A C30A C31A C32A 178.9(18) . . . . ?
F5C C32A C31A O4A -145(2) . . . . ?
F5A C32A C31A O4A 50(3) . . . . ?
F6A C32A C31A O4A 178(2) . . . . ?
F4C C32A C31A O4A -16(3) . . . . ?
F4A C32A C31A O4A -65(3) . . . . ?
F6C C32A C31A O4A 95(2) . . . . ?
F5C C32A C31A C30A 39(3) . . . . ?
F5A C32A C31A C30A -126(3) . . . . ?
F6A C32A C31A C30A 2(3) . . . . ?
F4C C32A C31A C30A 168(2) . . . . ?
F4A C32A C31A C30A 118(3) . . . . ?
F6C C32A C31A C30A -82(2) . . . . ?
O3A C29A C33A C34A 168(2) . . . . ?
C30A C29A C33A C34A -10(3) . . . . ?
O3A C29A C33A S2A -13(2) . . . . ?
C30A C29A C33A S2A 168.6(15) . . . . ?
C36A S2A C33A C34A -3(2) . . . . ?
C36A S2A C33A C29A 178.7(18) . . . . ?
C29A C33A C34A C35A -177(2) . . . . ?
S2A C33A C34A C35A 4(3) . . . . ?
C33A C34A C35A C36A -5(4) . . . . ?
C34A C35A C36A S2A 3(5) . . . . ?
C33A S2A C36A C35A 0(3) . . . . ?
Eu1 O5A C37A C41A -156.0(13) . . . . ?
Eu1 O5A C37A C38A 30(3) . . . . ?
O5A C37A C38A C39A 7(3) . . . . ?
C41A C37A C38A C39A -167.5(18) . . . . ?
Eu1 O6A C39A C38A -35(2) . . . . ?
Eu1 O6A C39A C40A 149.2(9) . . . . ?
C37A C38A C39A O6A -1(3) . . . . ?
C37A C38A C39A C40A 174.2(16) . . . . ?
F8A C40A C39A O6A 179.0(13) . . . . ?
F9A C40A C39A O6A -62.6(17) . . . . ?
F7A C40A C39A O6A 57.9(17) . . . . ?
F8A C40A C39A C38A 3(2) . . . . ?
F9A C40A C39A C38A 121.4(17) . . . . ?
F7A C40A C39A C38A -118.1(17) . . . . ?
O5A C37A C41A C42A -174(2) . . . . ?
C38A C37A C41A C42A 1(3) . . . . ?
O5A C37A C41A S3A 16(3) . . . . ?
C38A C37A C41A S3A -169.4(15) . . . . ?
C44A S3A C41A C42A 2.6(18) . . . . ?
C44A S3A C41A C37A 174.9(17) . . . . ?
C37A C41A C42A C43A -170(2) . . . . ?
S3A C41A C42A C43A 1(2) . . . . ?
C41A C42A C43A C44A -5(3) . . . . ?
C42A C43A C44A S3A 8(3) . . . . ?
C41A S3A C44A C43A -6(2) . . . . ?
C19B N1B C1B C2B -4(2) . . . . ?
Eu2 N1B C1B C2B -179.4(11) . . . . ?
N1B C1B C2B C3B 2(2) . . . . ?
C1B C2B C3B C5B 2(2) . . . . ?
C2B C3B C5B C19B -3(2) . . . . ?
C2B C3B C5B C6B 179.3(14) . . . . ?
C7B N3B C6B C14B -2.0(15) . . . . ?
C7B N3B C6B C5B 179.3(13) . . . . ?
C3B C5B C6B C14B 179.3(14) . . . . ?
C19B C5B C6B C14B 2(2) . . . . ?
C3B C5B C6B N3B -2(2) . . . . ?
C19B C5B C6B N3B -179.8(13) . . . . ?
C6B N3B C7B N4B 1.0(15) . . . . ?
C6B N3B C7B C8B 175.9(13) . . . . ?
C14B N4B C7B N3B 0.3(15) . . . . ?
C14B N4B C7B C8B -174.7(12) . . . . ?
N3B C7B C8B C13B 174.8(14) . . . . ?
N4B C7B C8B C13B -11(2) . . . . ?
N3B C7B C8B C9B 0(2) . . . . ?
N4B C7B C8B C9B 174.4(13) . . . . ?
C13B C8B C9B O7B -177.9(14) . . . . ?
C7B C8B C9B O7B -3(2) . . . . ?
C13B C8B C9B C10B 4(2) . . . . ?
C7B C8B C9B C10B 179.1(13) . . . . ?
O7B C9B C10B C11B -179.5(15) . . . . ?
C8B C9B C10B C11B -2(2) . . . . ?
C9B C10B C11B C12B 0(3) . . . . ?
C10B C11B C12B C13B -1(3) . . . . ?
C9B C8B C13B C12B -6(2) . . . . ?
C7B C8B C13B C12B 179.8(14) . . . . ?
C11B C12B C13B C8B 4(2) . . . . ?
N3B C6B C14B N4B 2.1(15) . . . . ?
C5B C6B C14B N4B -179.1(12) . . . . ?
N3B C6B C14B C15B -178.2(12) . . . . ?
C5B C6B C14B C15B 1(2) . . . . ?
C7B N4B C14B C6B -1.4(14) . . . . ?
C7B N4B C14B C15B 178.9(13) . . . . ?
C6B C14B C15B C16B 176.7(14) . . . . ?
N4B C14B C15B C16B -4(2) . . . . ?
C6B C14B C15B C20B 0(2) . . . . ?
N4B C14B C15B C20B 179.1(13) . . . . ?
C14B C15B C16B C17B -174.8(14) . . . . ?
C20B C15B C16B C17B 2(2) . . . . ?
C15B C16B C17B C18B -5(2) . . . . ?
C20B N2B C18B C17B -1(2) . . . . ?
Eu2 N2B C18B C17B 178.5(11) . . . . ?
C16B C17B C18B N2B 5(2) . . . . ?
C1B N1B C19B C5B 2(2) . . . . ?
Eu2 N1B C19B C5B 177.6(10) . . . . ?
C1B N1B C19B C20B -175.2(12) . . . . ?
Eu2 N1B C19B C20B 0.6(15) . . . . ?
C3B C5B C19B N1B 1(2) . . . . ?
C6B C5B C19B N1B 179.2(12) . . . . ?
C3B C5B C19B C20B 178.4(12) . . . . ?
C6B C5B C19B C20B -3.8(19) . . . . ?
C18B N2B C20B C15B -2.2(19) . . . . ?
Eu2 N2B C20B C15B 178.1(9) . . . . ?
C18B N2B C20B C19B 178.6(12) . . . . ?
Eu2 N2B C20B C19B -1.0(16) . . . . ?
C16B C15B C20B N2B 1.7(19) . . . . ?
C14B C15B C20B N2B 179.1(12) . . . . ?
C16B C15B C20B C19B -179.3(12) . . . . ?
C14B C15B C20B C19B -1.8(18) . . . . ?
N1B C19B C20B N2B 0.3(18) . . . . ?
C5B C19B C20B N2B -176.8(13) . . . . ?
N1B C19B C20B C15B -178.8(11) . . . . ?
C5B C19B C20B C15B 4.1(19) . . . . ?
Eu2 O1B C21B C22B -1(3) . . . . ?
Eu2 O1B C21B C25D -175(3) . . . . ?
Eu2 O1B C21B C25B 180.0(12) . . . . ?
O1B C21B C22B C23B -5(4) . . . . ?
C25D C21B C22B C23B 170(3) . . . . ?
C25B C21B C22B C23B 174(2) . . . . ?
Eu2 O2B C23B C22B 27(4) . . . . ?
Eu2 O2B C23B C24B -160.7(13) . . . . ?
C21B C22B C23B O2B -8(4) . . . . ?
C21B C22B C23B C24B 180(2) . . . . ?
F1B C24B C23B O2B -64(3) . . . . ?
F2D C24B C23B O2B -13(5) . . . . ?
F2B C24B C23B O2B 171(2) . . . . ?
F3B C24B C23B O2B 53(3) . . . . ?
F3D C24B C23B O2B 113(4) . . . . ?
F1D C24B C23B O2B -137(4) . . . . ?
F1B C24B C23B C22B 110(2) . . . . ?
F2D C24B C23B C22B 161(4) . . . . ?
F2B C24B C23B C22B -16(3) . . . . ?
F3B C24B C23B C22B -134(2) . . . . ?
F3D C24B C23B C22B -74(4) . . . . ?
F1D C24B C23B C22B 37(4) . . . . ?
O1B C21B C25B C26B 160.5(17) . . . . ?
C22B C21B C25B C26B -18(3) . . . . ?
O1B C21B C25B S1B -17(3) . . . . ?
C22B C21B C25B S1B 164.0(18) . . . . ?
C28B S1B C25B C26B -0.1(11) . . . . ?
C28B S1B C25B C21B 178.1(19) . . . . ?
C21B C25B C26B C27B -176(2) . . . . ?
S1B C25B C26B C27B 2.0(14) . . . . ?
C25B C26B C27B C28B -4(2) . . . . ?
C26B C27B C28B S1B 4(3) . . . . ?
C25B S1B C28B C27B -2(2) . . . . ?
O1B C21B C25D C26D 168(3) . . . . ?
C22B C21B C25D C26D -6(5) . . . . ?
O1B C21B C25D S1D 12(5) . . . . ?
C22B C21B C25D S1D -162(3) . . . . ?
C28D S1D C25D C26D 0.2(15) . . . . ?
C28D S1D C25D C21B 162(5) . . . . ?
C21B C25D C26D C27D -155(6) . . . . ?
S1D C25D C26D C27D 0.6(18) . . . . ?
C25D C26D C27D C28D -1(4) . . . . ?
C26D C27D C28D S1D 2(5) . . . . ?
C25D S1D C28D C27D -1(3) . . . . ?
Eu2 O3B C29B C30B -34.5(18) . . . . ?
Eu2 O3B C29B C33B 136.6(10) . . . . ?
O3B C29B C30B C31B 0(2) . . . . ?
C33B C29B C30B C31B -170.8(13) . . . . ?
Eu2 O4B C31B C30B 28(2) . . . . ?
Eu2 O4B C31B C32B -149.1(9) . . . . ?
C29B C30B C31B O4B 1(2) . . . . ?
C29B C30B C31B C32B 177.7(12) . . . . ?
F6B C32B C31B O4B -50.1(17) . . . . ?
F4B C32B C31B O4B -172.0(12) . . . . ?
F5B C32B C31B O4B 68.1(14) . . . . ?
F6B C32B C31B C30B 132.7(13) . . . . ?
F4B C32B C31B C30B 10.7(18) . . . . ?
F5B C32B C31B C30B -109.2(14) . . . . ?
O3B C29B C33B C34B 177.1(13) . . . . ?
C30B C29B C33B C34B -12(2) . . . . ?
O3B C29B C33B S2B -6.1(17) . . . . ?
C30B C29B C33B S2B 165.3(10) . . . . ?
C36B S2B C33B C34B 1.1(12) . . . . ?
C36B S2B C33B C29B -176.2(12) . . . . ?
C29B C33B C34B C35B 175.9(14) . . . . ?
S2B C33B C34B C35B -1.1(16) . . . . ?
C33B C34B C35B C36B 1(2) . . . . ?
C34B C35B C36B S2B 0(2) . . . . ?
C33B S2B C36B C35B -0.8(15) . . . . ?
Eu2 O5B C37B C41B -166.4(11) . . . . ?
Eu2 O5B C37B C38B 16(2) . . . . ?
O5B C37B C38B C39B 2(3) . . . . ?
C41B C37B C38B C39B -175.4(18) . . . . ?
Eu2 O6B C39B C38B -22(3) . . . . ?
Eu2 O6B C39B C40B 160.2(10) . . . . ?
C37B C38B C39B O6B 1(3) . . . . ?
C37B C38B C39B C40B 178.9(15) . . . . ?
F8B C40B C39B O6B 177.8(17) . . . . ?
F7D C40B C39B O6B -18(3) . . . . ?
F8D C40B C39B O6B -147(2) . . . . ?
F7B C40B C39B O6B -55(2) . . . . ?
F9D C40B C39B O6B 104(2) . . . . ?
F9B C40B C39B O6B 56(2) . . . . ?
F8B C40B C39B C38B 0(2) . . . . ?
F7D C40B C39B C38B 164(3) . . . . ?
F8D C40B C39B C38B 35(3) . . . . ?
F7B C40B C39B C38B 127.0(19) . . . . ?
F9D C40B C39B C38B -74(3) . . . . ?
F9B C40B C39B C38B -122(2) . . . . ?
O5B C37B C41B C42B -164.8(19) . . . . ?
C38B C37B C41B C42B 13(3) . . . . ?
O5B C37B C41B S3B 21(2) . . . . ?
C38B C37B C41B S3B -160.9(15) . . . . ?
C44B S3B C41B C37B 177.2(19) . . . . ?
C44B S3B C41B C42B 2.4(19) . . . . ?
C37B C41B C42B C43B -176(2) . . . . ?
S3B C41B C42B C43B -2(2) . . . . ?
C41B C42B C43B C44B 0(4) . . . . ?
C42B C43B C44B S3B 2(4) . . . . ?
C41B S3B C44B C43B -3(3) . . . . ?

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
_geom_hbond_publ_flag
O7A H7AC N3A 0.84 1.89 2.638(14) 148.3 . yes
N4A H4A F6B 0.88 2.41 3.023(14) 126.6 2_666 yes
N4A H4A O4B 0.88 2.31 3.141(14) 157.1 2_666 yes
C1A H1AA O4A 0.95 2.41 3.087(19) 127.5 . yes
C17A H17A F3A 0.95 2.38 3.224(16) 147.8 2_666 yes
C18A H18A O2A 0.95 2.56 3.035(18) 110.9 . yes
C18A H18A O5A 0.95 2.48 2.973(19) 111.9 . yes
C27A H27A F5C^b 0.95 2.55 3.44(3) 155.7 2_657 yes
C34A H34A F7B^a 0.95 2.56 3.50(2) 167.8 2_667 yes
C35A H35A S1B^a 0.95 3.02 3.75(3) 134.4 2_667 yes
C42A H42A Cl2T 0.95 2.93 3.47(2) 117.4 1_645 yes
C43A H43A F8A 0.95 2.50 3.311(17) 143.9 2_766 yes
C44A H44A O7A 0.95 2.44 3.291(14) 148.5 1_565 yes
O7B H7B N3B 0.84 1.87 2.613(14) 146.2 . yes
N4B H4B F7A 0.88 2.55 3.135(18) 124.6 2_666 yes
N4B H4B O6A 0.88 2.12 2.970(17) 162.6 2_666 yes
C10B H10B Cl1T 0.95 2.97 3.84(2) 152.8 . yes
C18B H18B O3B 0.95 2.45 3.052(17) 121.5 . yes
C28D^b H28D^b F1D^b 0.95 2.51 3.33(9) 145.2 2_667 yes
C34B H34B S2A 0.95 2.82 3.764(12) 171.7 . yes
C1S H1S F4C^b 1.00 2.55 3.14(3) 117.2 . yes
C1T H1TA O7B 1.00 2.35 3.17(3) 138.9 . yes

_refine_diff_density_max         2.197
_refine_diff_density_min         -4.106
_refine_diff_density_rms         0.222



####################################################################### 
# 
# 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_20octa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2069827'
loop_
_audit_author_name
_audit_author_address
'Zafar Abbas'
;Indian Institute of Technology Kanpur, Kanpur
India
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Eu(DCP)
_chemical_formula_moiety         'C24 H60 Eu2 O24 P6'
_chemical_formula_sum            'C24 H60 Eu2 O24 P6'
_chemical_formula_weight         1222.46
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1425(15)
_cell_length_b                   11.2668(17)
_cell_length_c                   20.708(3)
_cell_angle_alpha                101.038(4)
_cell_angle_beta                 90.599(4)
_cell_angle_gamma                91.973(4)
_cell_volume                     2320.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1804 before and 0.0808 after correction. The Ratio of minimum to maximum transmission is 0.5092. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24255
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6609
_reflns_number_total             8005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.163
_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)+(0.0001P)²+31.8600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C20)
Uanis(C17) = Uanis(C18)
Uanis(C13) = Uanis(C14)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B), C9(H9A,H9B), C1(H1A,H1B), C15(H15A,H15B), C3(H3A,
 H3B), C19(H19A,H19B), C17(H17A,H17B), C23(H23A,H23B), C11(H11A,H11B), C13(H13A,
 H13B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C),
  C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.25306(4) 0.27496(4) 0.73876(2) 0.01165(12) Uani 1 1 d . . . . .
Eu2 Eu 0.74962(4) 0.26888(4) 0.74353(2) 0.01237(12) Uani 1 1 d . . . . .
P1 P -0.0049(2) 0.48908(19) 0.71233(11) 0.0139(5) Uani 1 1 d . . . . .
P6 P 1.0055(2) 0.08420(19) 0.64681(11) 0.0137(5) Uani 1 1 d . . . . .
P4 P 0.5038(2) 0.06157(19) 0.78007(11) 0.0145(5) Uani 1 1 d . . . . .
P3 P 0.4955(2) 0.46093(19) 0.83723(11) 0.0135(5) Uani 1 1 d . . . . .
P2 P 0.5033(2) 0.2651(2) 0.61144(11) 0.0143(5) Uani 1 1 d . . . . .
P5 P 1.0063(2) 0.2597(2) 0.86800(11) 0.0144(5) Uani 1 1 d . . . . .
O5 O 0.3790(6) 0.2893(5) 0.6494(3) 0.0174(13) Uani 1 1 d . . . . .
O2 O 0.1062(5) 0.4042(5) 0.7093(3) 0.0153(13) Uani 1 1 d . . . . .
O22 O 1.1415(5) 0.1122(5) 0.6753(3) 0.0163(13) Uani 1 1 d . . . . .
O1 O -0.1401(5) 0.4326(5) 0.7152(3) 0.0164(13) Uani 1 1 d . . . . .
O9 O 0.3633(6) 0.4383(5) 0.8042(3) 0.0180(13) Uani 1 1 d . . . . .
O13 O 0.4026(5) 0.1490(5) 0.7675(3) 0.0175(13) Uani 1 1 d . . . . .
O17 O 0.8812(6) 0.2885(5) 0.8356(3) 0.0205(14) Uani 1 1 d . . . . .
O10 O 0.6075(6) 0.4040(5) 0.7976(3) 0.0182(13) Uani 1 1 d . . . . .
O3 O -0.0041(6) 0.5532(5) 0.6514(3) 0.0174(13) Uani 1 1 d . . . . .
O18 O 1.1297(6) 0.2572(5) 0.8296(3) 0.0225(14) Uani 1 1 d . . . . .
O14 O 0.6441(6) 0.1071(6) 0.7787(3) 0.0210(14) Uani 1 1 d . . . . .
O21 O 0.8970(6) 0.1421(5) 0.6872(3) 0.0170(13) Uani 1 1 d . . . . .
O20 O 1.0196(6) 0.3570(5) 0.9339(3) 0.0163(13) Uani 1 1 d . . . . .
O4 O 0.0213(6) 0.6004(5) 0.7710(3) 0.0209(14) Uani 1 1 d . . . . .
O16 O 0.4810(6) 0.0235(6) 0.8484(3) 0.0216(14) Uani 1 1 d . . . . .
O23 O 1.0078(6) 0.1183(6) 0.5768(3) 0.0198(14) Uani 1 1 d . . . . .
O8 O 0.4838(5) 0.1546(5) 0.5529(3) 0.0206(14) Uani 1 1 d . . . . .
O12 O 0.5256(6) 0.6020(5) 0.8599(3) 0.0207(14) Uani 1 1 d . . . . .
O24 O 0.9769(6) -0.0576(5) 0.6301(3) 0.0182(13) Uani 1 1 d . . . . .
O6 O 0.6221(6) 0.2415(6) 0.6502(3) 0.0218(14) Uani 1 1 d . . . . .
O19 O 0.9930(6) 0.1318(5) 0.8877(3) 0.0234(14) Uani 1 1 d . . . . .
O15 O 0.4793(6) -0.0628(5) 0.7308(3) 0.0248(15) Uani 1 1 d . . . . .
O11 O 0.4871(6) 0.4171(6) 0.9047(3) 0.0235(14) Uani 1 1 d . . . . .
O7 O 0.5354(6) 0.3721(6) 0.5744(3) 0.0264(15) Uani 1 1 d . . . . .
C7 C 0.3528(9) 0.1072(8) 0.5284(5) 0.024(2) Uani 1 1 d . . . . .
H7A H 0.297692 0.100006 0.565568 0.029 Uiso 1 1 calc R U . . .
H7B H 0.360827 0.026746 0.502137 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8854(9) 0.1308(8) 0.5411(4) 0.0189(19) Uani 1 1 d . . . . .
H21A H 0.810188 0.114099 0.566996 0.023 Uiso 1 1 calc R U . . .
H21B H 0.881535 0.073125 0.499795 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6045(9) 0.4050(9) 0.9435(4) 0.024(2) Uani 1 1 d . . . . .
H9A H 0.620423 0.477596 0.976679 0.029 Uiso 1 1 calc R U . . .
H9B H 0.680675 0.393864 0.915323 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1189(9) 0.6017(8) 0.6302(5) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.180890 0.619465 0.667040 0.028 Uiso 1 1 calc R U . . .
H1B H 0.103008 0.676759 0.615429 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3469(9) -0.0059(10) 0.8656(5) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.310618 -0.074210 0.833835 0.035 Uiso 1 1 calc R U . . .
H15B H 0.291606 0.062559 0.865393 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0432(10) 0.5779(8) 0.8367(4) 0.025(2) Uani 1 1 d . . . . .
H3A H 0.088883 0.503042 0.834598 0.030 Uiso 1 1 calc R U . . .
H3B H -0.040651 0.570161 0.857926 0.030 Uiso 1 1 calc R U . . .
C19 C 1.1442(10) 0.3872(9) 0.9690(5) 0.0285(16) Uani 1 1 d . . . . .
H19A H 1.136880 0.462612 1.000215 0.034 Uiso 1 1 calc R U . . .
H19B H 1.212125 0.399118 0.937982 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1770(11) 0.5139(9) 0.5755(5) 0.036(3) Uani 1 1 d . . . . .
H2A H 0.113559 0.492432 0.540113 0.054 Uiso 1 1 calc R U . . .
H2B H 0.200400 0.442547 0.591294 0.054 Uiso 1 1 calc R U . . .
H2C H 0.254440 0.550330 0.560010 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8726(14) 0.1007(10) 0.9191(7) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.880865 0.130190 0.966236 0.073 Uiso 1 1 calc R U . . .
H17B H 0.799103 0.140037 0.902843 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3505(11) -0.0366(10) 0.9326(5) 0.035(3) Uani 1 1 d . . . . .
H16A H 0.406588 -0.103523 0.932471 0.052 Uiso 1 1 calc R U . . .
H16B H 0.262927 -0.058083 0.944532 0.052 Uiso 1 1 calc R U . . .
H16C H 0.384302 0.032197 0.963826 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8804(11) 0.2571(9) 0.5282(5) 0.035(3) Uani 1 1 d . . . . .
H22A H 0.800439 0.265293 0.504499 0.052 Uiso 1 1 calc R U . . .
H22B H 0.954923 0.273062 0.502537 0.052 Uiso 1 1 calc R U . . .
H22C H 0.882705 0.313671 0.569270 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2866(10) 0.1848(9) 0.4877(5) 0.030(2) Uani 1 1 d . . . . .
H8A H 0.344888 0.200023 0.453736 0.046 Uiso 1 1 calc R U . . .
H8B H 0.265361 0.260174 0.515178 0.046 Uiso 1 1 calc R U . . .
H8C H 0.207185 0.144001 0.468112 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5835(10) 0.2983(9) 0.9755(5) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.574360 0.226134 0.942352 0.046 Uiso 1 1 calc R U . . .
H10B H 0.504951 0.307781 1.001143 0.046 Uiso 1 1 calc R U . . .
H10C H 0.657837 0.292390 1.003674 0.046 Uiso 1 1 calc R U . . .
C23 C 0.9227(10) -0.1182(8) 0.6798(5) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.901319 -0.201936 0.660056 0.037 Uiso 1 1 calc R U . . .
H23B H 0.841257 -0.080694 0.695206 0.037 Uiso 1 1 calc R U . . .
C20 C 1.1841(10) 0.2904(9) 1.0049(5) 0.0285(16) Uani 1 1 d . . . . .
H20A H 1.201285 0.218101 0.973783 0.043 Uiso 1 1 calc R U . . .
H20B H 1.114153 0.273984 1.033241 0.043 Uiso 1 1 calc R U . . .
H20C H 1.262325 0.317128 1.030869 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1247(11) 0.6815(9) 0.8756(5) 0.037(3) Uani 1 1 d . . . . .
H4A H 0.210985 0.683211 0.857176 0.055 Uiso 1 1 calc R U . . .
H4B H 0.132194 0.671444 0.920513 0.055 Uiso 1 1 calc R U . . .
H4C H 0.082924 0.756130 0.874104 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6763(11) 0.7007(10) 0.7946(6) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.680680 0.758952 0.766262 0.064 Uiso 1 1 calc R U . . .
H12B H 0.713233 0.626660 0.772707 0.064 Uiso 1 1 calc R U . . .
H12C H 0.725493 0.731674 0.834457 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5368(11) 0.6774(9) 0.8104(6) 0.036(3) Uani 1 1 d . . . . .
H11A H 0.496056 0.753858 0.826388 0.043 Uiso 1 1 calc R U . . .
H11B H 0.489693 0.637685 0.770712 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0131(12) -0.1152(9) 0.7376(5) 0.037(3) Uani 1 1 d . . . . .
H24A H 1.098728 -0.140357 0.722465 0.055 Uiso 1 1 calc R U . . .
H24B H 0.978357 -0.168856 0.764604 0.055 Uiso 1 1 calc R U . . .
H24C H 1.020339 -0.034288 0.762901 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4802(13) -0.0654(11) 0.6609(5) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.568670 -0.080612 0.644772 0.057 Uiso 1 1 calc R U . . .
H13B H 0.456156 0.012958 0.652548 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3894(12) -0.1578(11) 0.6256(5) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.396921 -0.160590 0.579121 0.071 Uiso 1 1 calc R U . . .
H14B H 0.300855 -0.139202 0.638711 0.071 Uiso 1 1 calc R U . . .
H14C H 0.410340 -0.234960 0.635406 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5629(15) 0.4921(11) 0.6191(8) 0.069(4) Uani 1 1 d . . . . .
H5A H 0.480269 0.532058 0.629052 0.083 Uiso 1 1 calc R U . . .
H5B H 0.600868 0.478653 0.660199 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8468(14) -0.0246(10) 0.9068(7) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.844677 -0.054901 0.860231 0.091 Uiso 1 1 calc R U . . .
H18B H 0.763076 -0.041855 0.924929 0.091 Uiso 1 1 calc R U . . .
H18C H 0.914893 -0.063049 0.926963 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6461(17) 0.5656(14) 0.5927(9) 0.094(6) Uani 1 1 d . . . . .
H6A H 0.606432 0.583836 0.553650 0.141 Uiso 1 1 calc R U . . .
H6B H 0.727355 0.525864 0.581834 0.141 Uiso 1 1 calc R U . . .
H6C H 0.663511 0.639326 0.624012 0.141 Uiso 1 1 calc R 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
Eu1 P6 3.537(2) 1_455 ?
Eu1 P3 3.535(2) . ?
Eu1 O5 2.288(6) . ?
Eu1 O2 2.276(6) . ?
Eu1 O22 2.296(5) 1_455 ?
Eu1 O9 2.311(6) . ?
Eu1 O13 2.263(6) . ?
Eu1 O18 2.307(6) 1_455 ?
Eu2 P4 3.544(2) . ?
Eu2 O1 2.299(6) 1_655 ?
Eu2 O17 2.287(6) . ?
Eu2 O10 2.276(6) . ?
Eu2 O14 2.321(6) . ?
Eu2 O21 2.276(6) . ?
Eu2 O6 2.279(6) . ?
P1 O2 1.497(6) . ?
P1 O1 1.498(6) . ?
P1 O3 1.570(6) . ?
P1 O4 1.584(6) . ?
P6 O22 1.494(6) . ?
P6 O21 1.482(6) . ?
P6 O23 1.570(6) . ?
P6 O24 1.585(6) . ?
P4 O13 1.501(6) . ?
P4 O14 1.499(6) . ?
P4 O16 1.572(6) . ?
P4 O15 1.578(6) . ?
P3 O9 1.491(6) . ?
P3 O10 1.498(6) . ?
P3 O12 1.587(6) . ?
P3 O11 1.571(6) . ?
P2 O5 1.497(6) . ?
P2 O8 1.568(6) . ?
P2 O6 1.501(6) . ?
P2 O7 1.576(6) . ?
P5 O17 1.503(6) . ?
P5 O18 1.488(7) . ?
P5 O20 1.579(6) . ?
P5 O19 1.572(6) . ?
O3 C1 1.451(10) . ?
O20 C19 1.448(10) . ?
O4 C3 1.447(10) . ?
O16 C15 1.454(11) . ?
O23 C21 1.463(10) . ?
O8 C7 1.463(10) . ?
O12 C11 1.453(12) . ?
O24 C23 1.444(11) . ?
O19 C17 1.454(13) . ?
O15 C13 1.442(12) . ?
O11 C9 1.455(10) . ?
O7 C5 1.501(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.495(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.500(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.490(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.495(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.493(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.501(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.497(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.401(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.494(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.482(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.448(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.353(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
P3 Eu1 P6 177.36(5) . 1_455 ?
O5 Eu1 P6 94.59(14) . 1_455 ?
O5 Eu1 P3 87.88(14) . . ?
O5 Eu1 O22 88.2(2) . 1_455 ?
O5 Eu1 O9 92.8(2) . . ?
O5 Eu1 O18 178.6(2) . 1_455 ?
O2 Eu1 P6 75.46(14) . 1_455 ?
O2 Eu1 P3 105.48(14) . . ?
O2 Eu1 O5 90.9(2) . . ?
O2 Eu1 O22 91.1(2) . 1_455 ?
O2 Eu1 O9 89.0(2) . . ?
O2 Eu1 O18 90.5(2) . 1_455 ?
O22 Eu1 P6 16.79(14) 1_455 1_455 ?
O22 Eu1 P3 163.06(15) 1_455 . ?
O22 Eu1 O9 179.0(2) 1_455 . ?
O22 Eu1 O18 91.7(2) 1_455 1_455 ?
O9 Eu1 P6 162.88(15) . 1_455 ?
O9 Eu1 P3 17.12(15) . . ?
O13 Eu1 P6 105.40(15) . 1_455 ?
O13 Eu1 P3 73.70(15) . . ?
O13 Eu1 O5 88.2(2) . . ?
O13 Eu1 O2 178.8(2) . . ?
O13 Eu1 O22 89.7(2) . 1_455 ?
O13 Eu1 O9 90.2(2) . . ?
O13 Eu1 O18 90.3(2) . 1_455 ?
O18 Eu1 P6 85.76(15) 1_455 1_455 ?
O18 Eu1 P3 91.75(15) 1_455 . ?
O18 Eu1 O9 87.3(2) 1_455 . ?
O1 Eu2 P4 164.41(14) 1_655 . ?
O1 Eu2 O14 176.4(2) 1_655 . ?
O17 Eu2 P4 100.07(16) . . ?
O17 Eu2 O1 89.7(2) . 1_655 ?
O17 Eu2 O14 86.8(2) . . ?
O10 Eu2 P4 81.31(15) . . ?
O10 Eu2 O1 86.4(2) . 1_655 ?
O10 Eu2 O17 91.1(2) . . ?
O10 Eu2 O14 92.7(2) . . ?
O10 Eu2 O6 91.1(2) . . ?
O14 Eu2 P4 17.38(14) . . ?
O21 Eu2 P4 101.67(15) . . ?
O21 Eu2 O1 90.5(2) . 1_655 ?
O21 Eu2 O17 89.3(2) . . ?
O21 Eu2 O10 176.9(2) . . ?
O21 Eu2 O14 90.4(2) . . ?
O21 Eu2 O6 88.5(2) . . ?
O6 Eu2 P4 79.34(16) . . ?
O6 Eu2 O1 91.4(2) . 1_655 ?
O6 Eu2 O17 177.6(2) . . ?
O6 Eu2 O14 92.1(2) . . ?
O2 P1 O1 115.3(3) . . ?
O2 P1 O3 110.9(3) . . ?
O2 P1 O4 109.5(3) . . ?
O1 P1 O3 107.1(3) . . ?
O1 P1 O4 111.6(3) . . ?
O3 P1 O4 101.5(3) . . ?
O22 P6 Eu1 26.4(2) . 1_655 ?
O22 P6 O23 106.3(3) . . ?
O22 P6 O24 110.3(3) . . ?
O21 P6 Eu1 93.6(2) . 1_655 ?
O21 P6 O22 115.9(3) . . ?
O21 P6 O23 112.0(3) . . ?
O21 P6 O24 109.1(3) . . ?
O23 P6 Eu1 104.8(2) . 1_655 ?
O23 P6 O24 102.4(3) . . ?
O24 P6 Eu1 134.4(2) . 1_655 ?
O13 P4 Eu2 87.9(2) . . ?
O13 P4 O16 110.7(3) . . ?
O13 P4 O15 109.4(4) . . ?
O14 P4 Eu2 27.6(2) . . ?
O14 P4 O13 114.8(3) . . ?
O14 P4 O16 107.9(3) . . ?
O14 P4 O15 111.4(4) . . ?
O16 P4 Eu2 126.6(2) . . ?
O16 P4 O15 101.7(3) . . ?
O15 P4 Eu2 118.9(3) . . ?
O9 P3 Eu1 27.2(2) . . ?
O9 P3 O10 115.0(3) . . ?
O9 P3 O12 110.3(3) . . ?
O9 P3 O11 107.8(3) . . ?
O10 P3 Eu1 93.5(2) . . ?
O10 P3 O12 109.9(3) . . ?
O10 P3 O11 110.8(3) . . ?
O12 P3 Eu1 136.3(2) . . ?
O11 P3 Eu1 103.0(2) . . ?
O11 P3 O12 102.3(3) . . ?
O5 P2 O8 111.5(3) . . ?
O5 P2 O6 116.0(3) . . ?
O5 P2 O7 109.6(4) . . ?
O8 P2 O7 102.0(4) . . ?
O6 P2 O8 106.9(3) . . ?
O6 P2 O7 110.0(4) . . ?
O17 P5 O20 104.9(3) . . ?
O17 P5 O19 110.8(4) . . ?
O18 P5 O17 117.6(4) . . ?
O18 P5 O20 110.8(3) . . ?
O18 P5 O19 105.2(4) . . ?
O19 P5 O20 107.3(3) . . ?
P2 O5 Eu1 150.7(4) . . ?
P1 O2 Eu1 161.3(4) . . ?
P6 O22 Eu1 136.9(3) . 1_655 ?
P1 O1 Eu2 142.5(3) . 1_455 ?
P3 O9 Eu1 135.7(3) . . ?
P4 O13 Eu1 174.8(4) . . ?
P5 O17 Eu2 149.5(4) . . ?
P3 O10 Eu2 163.7(4) . . ?
C1 O3 P1 120.0(5) . . ?
P5 O18 Eu1 154.7(4) . 1_655 ?
P4 O14 Eu2 135.1(3) . . ?
P6 O21 Eu2 167.4(4) . . ?
C19 O20 P5 122.4(6) . . ?
C3 O4 P1 119.1(5) . . ?
C15 O16 P4 118.1(6) . . ?
C21 O23 P6 121.1(5) . . ?
C7 O8 P2 122.0(6) . . ?
C11 O12 P3 119.3(6) . . ?
C23 O24 P6 119.5(5) . . ?
P2 O6 Eu2 152.9(4) . . ?
C17 O19 P5 118.4(7) . . ?
C13 O15 P4 119.5(6) . . ?
C9 O11 P3 121.8(6) . . ?
C5 O7 P2 114.1(7) . . ?
O8 C7 H7A 108.9 . . ?
O8 C7 H7B 108.9 . . ?
O8 C7 C8 113.2(8) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
O23 C21 H21A 109.8 . . ?
O23 C21 H21B 109.8 . . ?
O23 C21 C22 109.3(7) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O11 C9 H9A 110.0 . . ?
O11 C9 H9B 110.0 . . ?
O11 C9 C10 108.5(7) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O3 C1 H1A 109.4 . . ?
O3 C1 H1B 109.4 . . ?
O3 C1 C2 111.0(8) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O16 C15 H15A 110.1 . . ?
O16 C15 H15B 110.1 . . ?
O16 C15 C16 108.1(8) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
O4 C3 H3A 109.9 . . ?
O4 C3 H3B 109.9 . . ?
O4 C3 C4 108.9(8) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
O20 C19 H19A 109.2 . . ?
O20 C19 H19B 109.2 . . ?
O20 C19 C20 112.1(8) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O19 C17 H17A 109.3 . . ?
O19 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 O19 111.4(10) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O24 C23 H23A 108.8 . . ?
O24 C23 H23B 108.8 . . ?
O24 C23 C24 113.9(8) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
O12 C11 C12 111.7(9) . . ?
O12 C11 H11A 109.3 . . ?
O12 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O15 C13 H13A 109.3 . . ?
O15 C13 H13B 109.3 . . ?
O15 C13 C14 111.8(9) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C5 H5A 109.0 . . ?
O7 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 O7 112.8(13) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
Eu1 P6 O21 Eu2 54.4(17) 1_655 . . . ?
Eu1 P6 O23 C21 -137.6(5) 1_655 . . . ?
Eu1 P6 O24 C23 75.7(7) 1_655 . . . ?
Eu1 P3 O10 Eu2 -53.7(13) . . . . ?
Eu1 P3 O12 C11 -54.0(8) . . . . ?
Eu1 P3 O11 C9 140.4(6) . . . . ?
Eu2 P4 O16 C15 147.6(6) . . . . ?
Eu2 P4 O15 C13 -40.9(8) . . . . ?
P1 O3 C1 C2 96.3(8) . . . . ?
P1 O4 C3 C4 153.8(7) . . . . ?
P6 O23 C21 C22 119.8(8) . . . . ?
P6 O24 C23 C24 -65.5(9) . . . . ?
P4 O16 C15 C16 -178.9(7) . . . . ?
P4 O15 C13 C14 -147.2(9) . . . . ?
P3 O12 C11 C12 -97.9(9) . . . . ?
P3 O11 C9 C10 -144.1(7) . . . . ?
P2 O8 C7 C8 75.5(9) . . . . ?
P2 O7 C5 C6 150.9(13) . . . . ?
P5 O20 C19 C20 -74.6(9) . . . . ?
P5 O19 C17 C18 152.8(11) . . . . ?
O5 P2 O8 C7 16.5(8) . . . . ?
O5 P2 O6 Eu2 -33.1(10) . . . . ?
O5 P2 O7 C5 63.3(8) . . . . ?
O2 P1 O1 Eu2 22.7(7) . . . 1_455 ?
O2 P1 O3 C1 -44.7(7) . . . . ?
O2 P1 O4 C3 -55.6(7) . . . . ?
O22 P6 O21 Eu2 69.0(18) . . . . ?
O22 P6 O23 C21 -164.9(6) . . . . ?
O22 P6 O24 C23 88.5(7) . . . . ?
O1 P1 O2 Eu1 -68.5(11) . . . . ?
O1 P1 O3 C1 -171.3(6) . . . . ?
O1 P1 O4 C3 73.3(7) . . . . ?
O9 P3 O10 Eu2 -71.0(14) . . . . ?
O9 P3 O12 C11 -63.6(7) . . . . ?
O9 P3 O11 C9 168.2(6) . . . . ?
O13 P4 O14 Eu2 -13.4(7) . . . . ?
O13 P4 O16 C15 44.1(7) . . . . ?
O13 P4 O15 C13 57.8(8) . . . . ?
O17 P5 O18 Eu1 0.5(10) . . . 1_655 ?
O17 P5 O20 C19 -159.4(6) . . . . ?
O17 P5 O19 C17 -44.6(9) . . . . ?
O10 P3 O9 Eu1 40.4(6) . . . . ?
O10 P3 O12 C11 64.2(7) . . . . ?
O10 P3 O11 C9 41.5(7) . . . . ?
O3 P1 O2 Eu1 169.6(10) . . . . ?
O3 P1 O1 Eu2 146.7(5) . . . 1_455 ?
O3 P1 O4 C3 -172.9(6) . . . . ?
O18 P5 O17 Eu2 39.3(9) . . . . ?
O18 P5 O20 C19 -31.6(7) . . . . ?
O18 P5 O19 C17 -172.7(8) . . . . ?
O14 P4 O16 C15 170.6(6) . . . . ?
O14 P4 O15 C13 -70.3(8) . . . . ?
O21 P6 O22 Eu1 -34.5(6) . . . 1_655 ?
O21 P6 O23 C21 -37.4(7) . . . . ?
O21 P6 O24 C23 -39.9(7) . . . . ?
O20 P5 O17 Eu2 162.9(7) . . . . ?
O20 P5 O18 Eu1 -120.1(8) . . . 1_655 ?
O20 P5 O19 C17 69.3(8) . . . . ?
O4 P1 O2 Eu1 58.4(11) . . . . ?
O4 P1 O1 Eu2 -103.1(6) . . . 1_455 ?
O4 P1 O3 C1 71.6(7) . . . . ?
O16 P4 O14 Eu2 -137.4(5) . . . . ?
O16 P4 O15 C13 174.9(8) . . . . ?
O23 P6 O22 Eu1 90.6(5) . . . 1_655 ?
O23 P6 O21 Eu2 -53.1(18) . . . . ?
O23 P6 O24 C23 -158.7(6) . . . . ?
O8 P2 O5 Eu1 101.0(7) . . . . ?
O8 P2 O6 Eu2 -158.1(8) . . . . ?
O8 P2 O7 C5 -178.5(8) . . . . ?
O12 P3 O9 Eu1 165.3(4) . . . . ?
O12 P3 O10 Eu2 163.9(12) . . . . ?
O12 P3 O11 C9 -75.5(7) . . . . ?
O24 P6 O22 Eu1 -159.1(4) . . . 1_655 ?
O24 P6 O21 Eu2 -165.8(16) . . . . ?
O24 P6 O23 C21 79.3(6) . . . . ?
O6 P2 O5 Eu1 -21.7(9) . . . . ?
O6 P2 O8 C7 144.2(7) . . . . ?
O6 P2 O7 C5 -65.3(8) . . . . ?
O19 P5 O17 Eu2 -81.7(8) . . . . ?
O19 P5 O18 Eu1 124.3(8) . . . 1_655 ?
O19 P5 O20 C19 82.7(7) . . . . ?
O15 P4 O14 Eu2 111.8(5) . . . . ?
O15 P4 O16 C15 -72.1(7) . . . . ?
O11 P3 O9 Eu1 -83.7(5) . . . . ?
O11 P3 O10 Eu2 51.6(14) . . . . ?
O11 P3 O12 C11 -178.1(6) . . . . ?
O7 P2 O5 Eu1 -146.9(7) . . . . ?
O7 P2 O8 C7 -100.4(7) . . . . ?
O7 P2 O6 Eu2 91.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2049310'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-06-28 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         'C43 H24 F9 La N4 O7 S3, 2(C H Cl3)'
_chemical_formula_sum            'C45 H26 Cl6 F9 La N4 O7 S3'
_chemical_formula_weight         1353.49

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'
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'
Cl Cl 0.1484 0.1585 '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                   15.852(3)
_cell_length_b                   17.886(3)
_cell_length_c                   21.388(3)
_cell_angle_alpha                66.895(4)
_cell_angle_beta                 73.584(4)
_cell_angle_gamma                71.157(4)
_cell_volume                     5193.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.85

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.338
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71657
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25777
_reflns_number_gt                16968
_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.

 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+31.7089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25777
_refine_ls_number_parameters     1651
_refine_ls_number_restraints     1245
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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
La1 La 0.32061(3) 0.75979(2) 0.32475(2) 0.01879(10) Uani 1 1 d . . . . .
F1A F 0.1846(6) 0.9637(4) 0.0693(3) 0.089(2) Uani 1 1 d D . . . .
F2A F 0.1582(5) 1.0185(4) 0.1461(3) 0.084(2) Uani 1 1 d D . . . .
F3A F 0.2924(4) 0.9816(4) 0.0982(4) 0.089(3) Uani 1 1 d D . . . .
F4A F -0.0081(3) 0.8283(3) 0.3549(3) 0.0517(15) Uani 1 1 d D . . . .
F5A F -0.0134(3) 0.8116(4) 0.4611(3) 0.0530(15) Uani 1 1 d D . . . .
F6A F -0.0459(3) 0.7206(4) 0.4352(3) 0.0558(16) Uani 1 1 d D . . . .
F7A F 0.5977(9) 0.5135(8) 0.3314(7) 0.047(3) Uani 0.62(2) 1 d D U P A 1
F8A F 0.6031(10) 0.5557(12) 0.4113(6) 0.060(3) Uani 0.62(2) 1 d D U P A 1
F9A F 0.6998(6) 0.5758(7) 0.3138(8) 0.068(4) Uani 0.62(2) 1 d D U P A 1
F7C F 0.6883(11) 0.5898(11) 0.3534(13) 0.066(4) Uani 0.38(2) 1 d D U P A 2
F8C F 0.6321(15) 0.5129(14) 0.3257(14) 0.062(5) Uani 0.38(2) 1 d D U P A 2
F9C F 0.5728(14) 0.5485(16) 0.4155(8) 0.044(4) Uani 0.38(2) 1 d D U P A 2
O1A O 0.2593(4) 0.7017(3) 0.2659(3) 0.0322(13) Uani 1 1 d . . . . .
O2A O 0.2459(4) 0.8716(3) 0.2324(3) 0.0310(12) Uani 1 1 d . . . . .
O3A O 0.2910(3) 0.6242(3) 0.4079(3) 0.0263(12) Uani 1 1 d . . . . .
O4A O 0.1612(3) 0.7777(3) 0.3938(3) 0.0245(11) Uani 1 1 d . . . . .
O5A O 0.4425(3) 0.8127(3) 0.2335(3) 0.0284(12) Uani 1 1 d . . . . .
O6A O 0.4658(3) 0.6547(3) 0.3328(3) 0.0284(12) Uani 1 1 d . . . . .
O7A O 0.3745(4) 1.1514(3) 0.5242(3) 0.0326(13) Uani 1 1 d . . . . .
H7A H 0.372425 1.122986 0.501596 0.049 Uiso 1 1 calc R U . . .
N1A N 0.3212(4) 0.9010(4) 0.3449(3) 0.0207(12) Uani 1 1 d . . . . .
N2A N 0.3735(4) 0.7455(4) 0.4379(3) 0.0227(13) Uani 1 1 d . . . . .
N3A N 0.3770(4) 1.0160(4) 0.5010(3) 0.0207(12) Uani 1 1 d . . . . .
N4A N 0.4127(4) 0.8903(4) 0.5785(3) 0.0186(12) Uani 1 1 d . . . . .
H4A H 0.428701 0.851052 0.616677 0.022 Uiso 1 1 calc R U . . .
C1A C 0.2992(5) 0.9752(4) 0.2982(4) 0.0230(15) Uani 1 1 d . . . . .
H1AA H 0.282602 0.978112 0.257819 0.028 Uiso 1 1 calc R U . . .
C2A C 0.2991(5) 1.0507(4) 0.3053(4) 0.0258(16) Uani 1 1 d . . . . .
H2AA H 0.284106 1.102893 0.270048 0.031 Uiso 1 1 calc R U . . .
C4A C 0.3209(5) 1.0469(4) 0.3637(4) 0.0247(16) Uani 1 1 d . . . . .
H4AA H 0.318428 1.096830 0.370742 0.030 Uiso 1 1 calc R U . . .
C5A C 0.3471(4) 0.9685(4) 0.4138(4) 0.0183(14) Uani 1 1 d . . . . .
C6A C 0.3721(5) 0.9566(4) 0.4768(4) 0.0194(14) Uani 1 1 d . . . . .
C7A C 0.4010(4) 0.9746(4) 0.5623(4) 0.0203(14) Uani 1 1 d . . . . .
C8A C 0.4140(5) 1.0119(4) 0.6069(4) 0.0217(15) Uani 1 1 d . . . . .
C9A C 0.3993(5) 1.0995(5) 0.5853(4) 0.0253(16) Uani 1 1 d . . . . .
C10A C 0.4097(5) 1.1372(5) 0.6284(4) 0.0300(18) Uani 1 1 d . . . . .
H10A H 0.400481 1.196293 0.613838 0.036 Uiso 1 1 calc R U . . .
C11A C 0.4333(5) 1.0881(6) 0.6914(4) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.439981 1.113998 0.720289 0.043 Uiso 1 1 calc R U . . .
C12A C 0.4478(5) 1.0009(6) 0.7146(4) 0.0334(19) Uani 1 1 d . . . . .
H12A H 0.464433 0.967708 0.758458 0.040 Uiso 1 1 calc R U . . .
C13A C 0.4372(5) 0.9646(5) 0.6720(4) 0.0284(17) Uani 1 1 d . . . . .
H13A H 0.446020 0.905550 0.687416 0.034 Uiso 1 1 calc R U . . .
C14A C 0.3950(4) 0.8780(4) 0.5247(4) 0.0203(14) Uani 1 1 d . . . . .
C15A C 0.3994(5) 0.8033(4) 0.5140(4) 0.0205(15) Uani 1 1 d . . . . .
C16A C 0.4249(5) 0.7224(4) 0.5594(4) 0.0224(15) Uani 1 1 d . . . . .
H16A H 0.441295 0.713877 0.601598 0.027 Uiso 1 1 calc R U . . .
C17A C 0.4264(5) 0.6546(4) 0.5429(4) 0.0278(17) Uani 1 1 d . . . . .
H17A H 0.445448 0.599031 0.572637 0.033 Uiso 1 1 calc R U . . .
C18A C 0.3997(5) 0.6697(5) 0.4826(4) 0.0286(18) Uani 1 1 d . . . . .
H18A H 0.399865 0.622760 0.472068 0.034 Uiso 1 1 calc R U . . .
C19A C 0.3461(4) 0.8964(4) 0.4027(3) 0.0182(14) Uani 1 1 d . . . . .
C20A C 0.3731(4) 0.8135(4) 0.4527(4) 0.0195(14) Uani 1 1 d . . . . .
C21A C 0.2282(5) 0.7252(6) 0.2114(5) 0.034(2) Uani 1 1 d . . . . .
C22A C 0.2125(5) 0.8097(6) 0.1651(5) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.192624 0.821986 0.123460 0.045 Uiso 1 1 calc R U . . .
C23A C 0.2252(5) 0.8728(5) 0.1790(4) 0.0286(17) Uani 1 1 d . . . . .
C24A C 0.2144(5) 0.9585(5) 0.1229(4) 0.036(2) Uani 1 1 d D . . . .
S1A S 0.2145(14) 0.5676(10) 0.2422(7) 0.045(2) Uani 0.52(2) 1 d D U P B 1
C25A C 0.208(3) 0.6696(10) 0.1884(11) 0.042(3) Uani 0.52(2) 1 d D U P B 1
C26A C 0.1861(18) 0.6821(10) 0.1259(9) 0.045(3) Uani 0.52(2) 1 d D U P B 1
H26A H 0.181475 0.733507 0.088523 0.054 Uiso 0.52(2) 1 calc R U P B 1
C27A C 0.1718(15) 0.6083(11) 0.1254(8) 0.049(3) Uani 0.52(2) 1 d D U P B 1
H27A H 0.152944 0.605675 0.088050 0.059 Uiso 0.52(2) 1 calc R U P B 1
C28A C 0.1876(16) 0.5420(9) 0.1828(9) 0.046(3) Uani 0.52(2) 1 d D U P B 1
H28A H 0.184078 0.487353 0.189372 0.056 Uiso 0.52(2) 1 calc R U P B 1
S1C S 0.2191(13) 0.5560(9) 0.2616(8) 0.041(2) Uani 0.48(2) 1 d D U P B 2
C25C C 0.210(3) 0.6531(10) 0.1987(11) 0.043(3) Uani 0.48(2) 1 d D U P B 2
C26C C 0.1904(19) 0.6528(10) 0.1396(9) 0.045(3) Uani 0.48(2) 1 d D U P B 2
H26B H 0.183476 0.700078 0.098828 0.053 Uiso 0.48(2) 1 calc R U P B 2
C27C C 0.1820(17) 0.5728(12) 0.1481(9) 0.048(3) Uani 0.48(2) 1 d D U P B 2
H27B H 0.169248 0.560363 0.112962 0.058 Uiso 0.48(2) 1 calc R U P B 2
C28C C 0.1939(16) 0.5160(10) 0.2108(10) 0.048(3) Uani 0.48(2) 1 d D U P B 2
H28B H 0.188729 0.459950 0.224973 0.058 Uiso 0.48(2) 1 calc R U P B 2
C29A C 0.2238(5) 0.5930(5) 0.4253(4) 0.0286(17) Uani 1 1 d . . . . .
C30A C 0.1338(5) 0.6424(5) 0.4230(5) 0.0331(19) Uani 1 1 d . . . . .
H30A H 0.087259 0.615190 0.431140 0.040 Uiso 1 1 calc R U . . .
C31A C 0.1104(5) 0.7265(5) 0.4097(4) 0.0286(17) Uani 1 1 d . . . . .
C32A C 0.0101(6) 0.7710(6) 0.4150(5) 0.043(2) Uani 1 1 d D . . . .
S2A S 0.3500(2) 0.4452(2) 0.4431(3) 0.0373(11) Uani 0.644(8) 1 d D U P C 1
C33A C 0.2394(5) 0.5025(5) 0.4486(18) 0.036(2) Uani 0.644(8) 1 d D U P C 1
C34A C 0.1801(5) 0.4515(8) 0.4676(11) 0.046(3) Uani 0.644(8) 1 d D U P C 1
H34A H 0.116888 0.471323 0.467026 0.055 Uiso 0.644(8) 1 calc R U P C 1
C35A C 0.2265(7) 0.3659(7) 0.4879(11) 0.048(3) Uani 0.644(8) 1 d D U P C 1
H35A H 0.196555 0.321446 0.508445 0.057 Uiso 0.644(8) 1 calc R U P C 1
C36A C 0.3173(6) 0.3535(4) 0.4754(19) 0.043(3) Uani 0.644(8) 1 d D U P C 1
H36A H 0.358263 0.299908 0.483699 0.052 Uiso 0.644(8) 1 calc R U P C 1
S2C S 0.1603(5) 0.4458(5) 0.4884(5) 0.050(2) Uani 0.356(8) 1 d D U P C 2
C33C C 0.2432(10) 0.5008(8) 0.450(3) 0.037(3) Uani 0.356(8) 1 d D U P C 2
C34C C 0.3280(8) 0.4476(13) 0.441(2) 0.040(3) Uani 0.356(8) 1 d D U P C 2
H34B H 0.382024 0.465681 0.416437 0.048 Uiso 0.356(8) 1 calc R U P C 2
C35C C 0.3235(9) 0.3627(11) 0.472(3) 0.045(3) Uani 0.356(8) 1 d D U P C 2
H35B H 0.375248 0.317125 0.473116 0.054 Uiso 0.356(8) 1 calc R U P C 2
C36C C 0.2387(9) 0.3527(6) 0.5002(19) 0.046(3) Uani 0.356(8) 1 d D U P C 2
H36B H 0.224302 0.299723 0.523811 0.055 Uiso 0.356(8) 1 calc R U P C 2
C37A C 0.5277(5) 0.7940(5) 0.2188(4) 0.0265(17) Uani 1 1 d . . . . .
C38A C 0.5828(5) 0.7194(5) 0.2573(5) 0.037(2) Uani 1 1 d . . . . .
H38A H 0.646730 0.712134 0.246706 0.044 Uiso 1 1 calc R U . . .
C39A C 0.5463(5) 0.6571(5) 0.3095(5) 0.0334(19) Uani 1 1 d . . . . .
C40A C 0.6129(6) 0.5761(5) 0.3457(5) 0.053(3) Uani 1 1 d D . . . .
S3A S 0.50300(16) 0.94149(15) 0.11229(13) 0.0471(6) Uani 1 1 d D . . . .
C41A C 0.5716(4) 0.8517(3) 0.1582(3) 0.0304(18) Uani 1 1 d D . . . .
C42A C 0.6625(4) 0.8483(4) 0.1298(4) 0.040(2) Uani 1 1 d D . . . .
H42A H 0.711215 0.803823 0.147399 0.048 Uiso 1 1 calc R U . . .
C43A C 0.6730(4) 0.9199(5) 0.0710(4) 0.053(3) Uani 1 1 d D . . . .
H43A H 0.730338 0.928894 0.044808 0.064 Uiso 1 1 calc R U . . .
C44A C 0.5940(4) 0.9741(4) 0.0556(4) 0.047(2) Uani 1 1 d D . . . .
H44A H 0.589609 1.024757 0.017464 0.056 Uiso 1 1 calc R U . . .
La2 La 1.28002(3) 0.72041(3) 0.79671(2) 0.02027(10) Uani 1 1 d . . . . .
F1B F 0.9539(9) 0.8012(10) 0.9951(9) 0.056(3) Uani 0.58(3) 1 d D U P D 1
F2B F 1.0850(11) 0.8107(12) 0.9995(8) 0.060(3) Uani 0.58(3) 1 d D U P D 1
F3B F 1.0134(11) 0.8976(9) 0.9191(9) 0.049(3) Uani 0.58(3) 1 d D U P D 1
F1D F 0.9882(16) 0.7770(12) 1.0175(9) 0.058(4) Uani 0.42(3) 1 d D U P D 2
F2D F 0.9910(15) 0.8891(14) 0.9267(15) 0.059(5) Uani 0.42(3) 1 d D U P D 2
F3D F 1.1031(12) 0.8301(14) 0.9794(11) 0.044(3) Uani 0.42(3) 1 d D U P D 2
F4B F 1.4149(15) 0.8087(16) 0.9793(9) 0.067(4) Uani 0.47(2) 1 d D U P E 1
F5B F 1.2998(9) 0.8891(11) 0.9314(12) 0.070(4) Uani 0.47(2) 1 d D U P E 1
F6B F 1.4362(13) 0.8751(12) 0.8757(9) 0.066(4) Uani 0.47(2) 1 d D U P E 1
F4D F 1.3813(14) 0.8204(16) 0.9872(6) 0.071(4) Uani 0.53(2) 1 d D U P E 2
F5D F 1.4595(9) 0.8431(12) 0.8829(8) 0.070(3) Uani 0.53(2) 1 d D U P E 2
F6D F 1.3203(11) 0.9068(8) 0.8964(11) 0.073(3) Uani 0.53(2) 1 d D U P E 2
F7B F 1.5857(3) 0.7719(3) 0.6296(3) 0.0483(14) Uani 1 1 d D . . . .
F8B F 1.5890(4) 0.7539(3) 0.7339(3) 0.0513(14) Uani 1 1 d D . . . .
F9B F 1.6640(3) 0.6576(3) 0.6893(3) 0.0522(15) Uani 1 1 d D . . . .
O1B O 1.1610(4) 0.6436(3) 0.8386(3) 0.0309(12) Uani 1 1 d . . . . .
O2B O 1.1491(3) 0.7883(3) 0.8674(3) 0.0260(11) Uani 1 1 d . . . . .
O3B O 1.3199(4) 0.6192(4) 0.9072(3) 0.0425(16) Uani 1 1 d . . . . .
O4B O 1.3456(4) 0.7810(4) 0.8491(3) 0.0353(14) Uani 1 1 d . . . . .
O5B O 1.3629(3) 0.5878(3) 0.7759(3) 0.0296(12) Uani 1 1 d . . . . .
O6B O 1.4288(3) 0.7365(3) 0.7144(3) 0.0264(11) Uani 1 1 d . . . . .
O7B O 1.0528(4) 1.1674(4) 0.3951(3) 0.0389(15) Uani 1 1 d . . . . .
H7B H 1.082053 1.133059 0.426256 0.058 Uiso 1 1 calc R U . . .
N1B N 1.2246(4) 0.8674(4) 0.7019(3) 0.0200(12) Uani 1 1 d . . . . .
N2B N 1.2265(4) 0.7234(4) 0.6853(3) 0.0232(13) Uani 1 1 d . . . . .
N3B N 1.1188(4) 1.0205(4) 0.4796(3) 0.0260(14) Uani 1 1 d . . . . .
N4B N 1.1259(4) 0.9034(4) 0.4624(3) 0.0290(15) Uani 1 1 d . . . . .
H4B H 1.122386 0.869829 0.442686 0.035 Uiso 1 1 calc R U . . .
C1B C 1.2231(5) 0.9360(5) 0.7115(4) 0.0272(17) Uani 1 1 d . . . . .
H1BA H 1.240669 0.930797 0.752251 0.033 Uiso 1 1 calc R U . . .
C2B C 1.1969(5) 1.0167(5) 0.6647(4) 0.0262(16) Uani 1 1 d . . . . .
H2BA H 1.195755 1.064933 0.673864 0.031 Uiso 1 1 calc R U . . .
C4B C 1.1729(5) 1.0239(5) 0.6049(4) 0.0243(16) Uani 1 1 d . . . . .
H4BA H 1.156289 1.077451 0.571572 0.029 Uiso 1 1 calc R U . . .
C5B C 1.1733(5) 0.9520(5) 0.5937(4) 0.0243(16) Uani 1 1 d . . . . .
C6B C 1.1492(4) 0.9522(5) 0.5340(4) 0.0234(16) Uani 1 1 d . . . . .
C7B C 1.1055(5) 0.9877(5) 0.4375(4) 0.0291(18) Uani 1 1 d . . . . .
C8B C 1.0713(5) 1.0402(5) 0.3729(4) 0.0321(19) Uani 1 1 d . . . . .
C9B C 1.0455(5) 1.1272(6) 0.3554(4) 0.036(2) Uani 1 1 d . . . . .
C10B C 1.0123(5) 1.1763(6) 0.2952(4) 0.040(2) Uani 1 1 d . . . . .
H10B H 0.996767 1.235617 0.282515 0.048 Uiso 1 1 calc R U . . .
C11B C 1.0015(5) 1.1382(7) 0.2529(4) 0.045(2) Uani 1 1 d . . . . .
H11B H 0.977006 1.171990 0.212108 0.053 Uiso 1 1 calc R U . . .
C12B C 1.0261(5) 1.0521(6) 0.2695(4) 0.041(2) Uani 1 1 d . . . . .
H12B H 1.019583 1.026815 0.240038 0.049 Uiso 1 1 calc R U . . .
C13B C 1.0604(5) 1.0031(6) 0.3296(4) 0.035(2) Uani 1 1 d . . . . .
H13B H 1.076645 0.943837 0.341619 0.042 Uiso 1 1 calc R U . . .
C14B C 1.1537(4) 0.8793(5) 0.5252(3) 0.0210(15) Uani 1 1 d . . . . .
C15B C 1.1794(5) 0.7973(5) 0.5746(4) 0.0234(15) Uani 1 1 d . . . . .
C16B C 1.1788(5) 0.7216(5) 0.5700(4) 0.0266(17) Uani 1 1 d . . . . .
H16B H 1.162523 0.721058 0.530750 0.032 Uiso 1 1 calc R U . . .
C17B C 1.2017(5) 0.6480(5) 0.6225(4) 0.0288(17) Uani 1 1 d . . . . .
H17B H 1.201913 0.595943 0.620285 0.035 Uiso 1 1 calc R U . . .
C18B C 1.2251(5) 0.6524(5) 0.6798(4) 0.0234(15) Uani 1 1 d . . . . .
H18B H 1.240613 0.601754 0.716440 0.028 Uiso 1 1 calc R U . . .
C19B C 1.2004(4) 0.8740(5) 0.6429(4) 0.0222(15) Uani 1 1 d . . . . .
C20B C 1.2020(5) 0.7962(5) 0.6339(4) 0.0224(15) Uani 1 1 d . . . . .
C21B C 1.0903(5) 0.6399(5) 0.8829(4) 0.0288(17) Uani 1 1 d . . . . .
C22B C 1.0504(5) 0.6961(5) 0.9219(4) 0.0328(19) Uani 1 1 d . . . . .
H22B H 0.998024 0.687223 0.956123 0.039 Uiso 1 1 calc R U . . .
C23B C 1.0847(5) 0.7623(5) 0.9118(4) 0.0281(17) Uani 1 1 d . . . . .
C24B C 1.0364(5) 0.8157(5) 0.9587(4) 0.037(2) Uani 1 1 d D . . . .
S1B S 1.10491(17) 0.49135(15) 0.86631(14) 0.0483(6) Uani 1 1 d D . . . .
C25B C 1.0460(4) 0.5744(4) 0.8951(4) 0.0354(19) Uani 1 1 d D . . . .
C26B C 0.9586(4) 0.5673(5) 0.9281(5) 0.046(2) Uani 1 1 d D . . . .
H26C H 0.915136 0.606653 0.947785 0.056 Uiso 1 1 calc R U . . .
C27B C 0.9426(5) 0.4936(6) 0.9287(5) 0.061(3) Uani 1 1 d D . . . .
H27C H 0.886059 0.478766 0.948071 0.073 Uiso 1 1 calc R U . . .
C28B C 1.0152(5) 0.4464(5) 0.8992(6) 0.064(3) Uani 1 1 d D . . . .
H28C H 1.016113 0.394128 0.896933 0.076 Uiso 1 1 calc R U . . .
C29B C 1.3467(7) 0.6166(5) 0.9582(5) 0.040(2) Uani 1 1 d . . . . .
C30B C 1.3652(7) 0.6869(6) 0.9627(5) 0.042(2) Uani 1 1 d . . . . .
H30B H 1.381220 0.681690 1.003995 0.051 Uiso 1 1 calc R U . . .
C31B C 1.3606(6) 0.7632(6) 0.9087(5) 0.038(2) Uani 1 1 d . . . . .
C32B C 1.3783(7) 0.8341(6) 0.9226(4) 0.053(3) Uani 1 1 d D . . . .
S2B S 1.3279(4) 0.4565(2) 1.0128(2) 0.0661(11) Uani 0.791(7) 1 d D U P F 1
C33B C 1.3628(13) 0.5376(5) 1.0135(7) 0.0631(16) Uani 0.791(7) 1 d D U P F 1
C34B C 1.4079(17) 0.5126(8) 1.0681(9) 0.0676(17) Uani 0.791(7) 1 d D U P F 1
H34C H 1.431127 0.548414 1.078390 0.081 Uiso 0.791(7) 1 calc R U P F 1
C35B C 1.4145(11) 0.4266(7) 1.1065(7) 0.0706(18) Uani 0.791(7) 1 d D U P F 1
H35C H 1.445168 0.397695 1.144720 0.085 Uiso 0.791(7) 1 calc R U P F 1
C36B C 1.3734(11) 0.3895(5) 1.0837(6) 0.0710(17) Uani 0.791(7) 1 d D U P F 1
H36C H 1.370143 0.332641 1.104838 0.085 Uiso 0.791(7) 1 calc R U P F 1
S2D S 1.4124(19) 0.5087(10) 1.0797(10) 0.0675(17) Uani 0.209(7) 1 d D U P F 2
C33D C 1.358(4) 0.5342(19) 1.0125(18) 0.0654(19) Uani 0.209(7) 1 d D U P F 2
C34D C 1.318(3) 0.471(2) 1.021(2) 0.0669(19) Uani 0.209(7) 1 d D U P F 2
H34D H 1.280186 0.474935 0.992211 0.080 Uiso 0.209(7) 1 calc R U P F 2
C35D C 1.342(3) 0.4003(17) 1.079(2) 0.0692(19) Uani 0.209(7) 1 d D U P F 2
H35D H 1.323149 0.349991 1.092245 0.083 Uiso 0.209(7) 1 calc R U P F 2
C36D C 1.393(3) 0.4111(14) 1.1141(18) 0.069(2) Uani 0.209(7) 1 d D U P F 2
H36D H 1.415904 0.368994 1.153404 0.083 Uiso 0.209(7) 1 calc R U P F 2
C37B C 1.4451(5) 0.5504(5) 0.7732(4) 0.0266(16) Uani 1 1 d . . . . .
C38B C 1.5162(5) 0.5932(5) 0.7431(4) 0.0290(17) Uani 1 1 d . . . . .
H38B H 1.576743 0.560246 0.740013 0.035 Uiso 1 1 calc R U . . .
C39B C 1.5033(5) 0.6786(5) 0.7182(4) 0.0283(17) Uani 1 1 d . . . . .
C40B C 1.5864(5) 0.7151(5) 0.6925(4) 0.039(2) Uani 1 1 d D . . . .
S3B S 1.37842(14) 0.41282(14) 0.85470(14) 0.0443(6) Uani 1 1 d D . . . .
C41B C 1.4657(3) 0.4601(3) 0.8067(4) 0.0292(17) Uani 1 1 d D . . . .
C42B C 1.5490(4) 0.4024(4) 0.8098(4) 0.036(2) Uani 1 1 d D . . . .
H42B H 1.605482 0.415582 0.785851 0.043 Uiso 1 1 calc R U . . .
C43B C 1.5386(4) 0.3213(4) 0.8533(4) 0.040(2) Uani 1 1 d D . . . .
H43B H 1.588195 0.273888 0.862383 0.048 Uiso 1 1 calc R U . . .
C44B C 1.4517(4) 0.3179(3) 0.8807(4) 0.041(2) Uani 1 1 d D . . . .
H44B H 1.433414 0.268128 0.910968 0.050 Uiso 1 1 calc R U . . .
Cl1S Cl 0.21903(17) 0.06668(19) 0.80578(14) 0.0568(7) Uani 1 1 d D . . . .
Cl2S Cl 0.0300(2) 0.0891(2) 0.80998(18) 0.0774(9) Uani 1 1 d D . . . .
Cl3S Cl 0.0954(2) 0.0433(2) 0.93602(16) 0.0724(9) Uani 1 1 d D . . . .
C1S C 0.1209(6) 0.0326(6) 0.8550(5) 0.049(2) Uani 1 1 d D . . . .
H1SA H 0.131967 -0.027974 0.861299 0.058 Uiso 1 1 calc R U . . .
Cl1T Cl 0.77171(17) 0.71476(17) 1.01336(15) 0.0623(7) Uani 1 1 d D . . . .
Cl2T Cl 0.62933(19) 0.82852(18) 0.9380(2) 0.0766(10) Uani 1 1 d D . . . .
Cl3T Cl 0.8118(2) 0.7973(2) 0.86695(17) 0.0880(11) Uani 1 1 d D . . . .
C1T C 0.7430(6) 0.8055(6) 0.9446(5) 0.059(3) Uani 1 1 d D . . . .
H1TA H 0.752784 0.853122 0.952902 0.070 Uiso 1 1 calc R U . . .
Cl1U Cl 0.8020(3) 0.7241(5) 0.3254(3) 0.108(2) Uani 0.683(5) 1 d D U P G 1
Cl2U Cl 0.9910(4) 0.6507(5) 0.2861(4) 0.118(2) Uani 0.683(5) 1 d D U P G 1
Cl3U Cl 0.8634(4) 0.6863(6) 0.2010(4) 0.132(2) Uani 0.683(5) 1 d D U P G 1
C1U C 0.8897(9) 0.7004(17) 0.2677(10) 0.118(2) Uani 0.683(5) 1 d D U P G 1
H1UA H 0.900944 0.757565 0.242579 0.142 Uiso 0.683(5) 1 calc R U P G 1
Cl1W Cl 0.9432(9) 0.7380(9) 0.1679(6) 0.113(3) Uani 0.317(5) 1 d D U P G 2
Cl2W Cl 0.8536(8) 0.6181(10) 0.2645(8) 0.130(3) Uani 0.317(5) 1 d D U P G 2
Cl3W Cl 0.9630(10) 0.6751(12) 0.3114(8) 0.125(3) Uani 0.317(5) 1 d D U P G 2
C1W C 0.9530(18) 0.6507(18) 0.2436(11) 0.121(3) Uani 0.317(5) 1 d D U P G 2
H1WA H 1.006220 0.605234 0.234402 0.146 Uiso 0.317(5) 1 calc R U P G 2
Cl1V Cl 0.9947(2) 0.5898(2) 0.72813(17) 0.0670(11) Uani 0.815(4) 1 d D U P H 1
Cl2V Cl 1.0331(3) 0.5673(3) 0.5963(2) 0.0763(11) Uani 0.815(4) 1 d D U P H 1
Cl3V Cl 0.8575(3) 0.6547(4) 0.6409(3) 0.0991(15) Uani 0.815(4) 1 d D U P H 1
C1V C 0.9697(8) 0.6349(9) 0.6446(6) 0.073(2) Uani 0.815(4) 1 d D U P H 1
H1VA H 0.988760 0.688936 0.621940 0.088 Uiso 0.815(4) 1 calc R U P H 1
Cl1X Cl 0.8330(10) 0.6986(10) 0.7258(8) 0.069(3) Uani 0.185(4) 1 d D U P H 2
Cl2X Cl 0.9095(13) 0.6028(11) 0.6320(10) 0.084(3) Uani 0.185(4) 1 d D U P H 2
Cl3X Cl 0.8052(13) 0.7662(13) 0.5855(9) 0.105(4) Uani 0.185(4) 1 d D U P H 2
C1X C 0.882(2) 0.7007(16) 0.6415(12) 0.082(3) Uani 0.185(4) 1 d D U P H 2
H1XA H 0.937719 0.722272 0.626864 0.099 Uiso 0.185(4) 1 calc R U P H 2


_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
La1 O1A 2.445(5) . ?
La1 O2A 2.449(5) . ?
La1 O6A 2.457(5) . ?
La1 O5A 2.457(5) . ?
La1 O3A 2.479(5) . ?
La1 O4A 2.531(5) . ?
La1 N2A 2.673(6) . ?
La1 N1A 2.728(6) . ?
F1A C24A 1.321(9) . ?
F2A C24A 1.320(9) . ?
F3A C24A 1.330(9) . ?
F4A C32A 1.331(9) . ?
F5A C32A 1.348(9) . ?
F6A C32A 1.336(9) . ?
F7A C40A 1.373(12) . ?
F8A C40A 1.280(13) . ?
F9A C40A 1.353(11) . ?
F7C C40A 1.360(13) . ?
F8C C40A 1.279(15) . ?
F9C C40A 1.401(15) . ?
O1A C21A 1.259(10) . ?
O2A C23A 1.265(9) . ?
O3A C29A 1.257(8) . ?
O4A C31A 1.296(9) . ?
O5A C37A 1.259(9) . ?
O6A C39A 1.240(9) . ?
O7A C9A 1.350(9) . ?
O7A H7A 0.8400 . ?
N1A C1A 1.317(9) . ?
N1A C19A 1.365(8) . ?
N2A C18A 1.330(9) . ?
N2A C20A 1.369(9) . ?
N3A C7A 1.322(9) . ?
N3A C6A 1.384(8) . ?
N4A C14A 1.368(9) . ?
N4A C7A 1.369(9) . ?
N4A H4A 0.8800 . ?
C1A C2A 1.417(10) . ?
C1A H1AA 0.9500 . ?
C2A C4A 1.358(10) . ?
C2A H2AA 0.9500 . ?
C4A C5A 1.408(10) . ?
C4A H4AA 0.9500 . ?
C5A C19A 1.406(9) . ?
C5A C6A 1.429(10) . ?
C6A C14A 1.381(10) . ?
C7A C8A 1.448(10) . ?
C8A C13A 1.398(10) . ?
C8A C9A 1.408(10) . ?
C9A C10A 1.406(10) . ?
C10A C11A 1.368(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.398(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.379(11) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.420(10) . ?
C15A C16A 1.393(9) . ?
C15A C20A 1.413(10) . ?
C16A C17A 1.380(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.371(10) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.460(9) . ?
C21A C25A 1.420(14) . ?
C21A C22A 1.430(12) . ?
C21A C25C 1.540(15) . ?
C22A C23A 1.358(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.524(11) . ?
S1A C28A 1.701(5) . ?
S1A C25A 1.720(5) . ?
C25A C26A 1.388(6) . ?
C26A C27A 1.416(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.347(6) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
S1C C28C 1.700(5) . ?
S1C C25C 1.721(5) . ?
C25C C26C 1.388(6) . ?
C26C C27C 1.416(6) . ?
C26C H26B 0.9500 . ?
C27C C28C 1.347(6) . ?
C27C H27B 0.9500 . ?
C28C H28B 0.9500 . ?
C29A C30A 1.419(10) . ?
C29A C33A 1.451(11) . ?
C29A C33C 1.474(14) . ?
C30A C31A 1.359(11) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.525(11) . ?
S2A C36A 1.701(5) . ?
S2A C33A 1.720(5) . ?
C33A C34A 1.389(6) . ?
C34A C35A 1.417(6) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.347(6) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
S2C C36C 1.701(5) . ?
S2C C33C 1.720(5) . ?
C33C C34C 1.389(6) . ?
C34C C35C 1.416(6) . ?
C34C H34B 0.9500 . ?
C35C C36C 1.347(6) . ?
C35C H35B 0.9500 . ?
C36C H36B 0.9500 . ?
C37A C38A 1.419(11) . ?
C37A C41A 1.461(9) . ?
C38A C39A 1.378(11) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.551(11) . ?
S3A C44A 1.700(5) . ?
S3A C41A 1.721(5) . ?
C41A C42A 1.389(6) . ?
C42A C43A 1.416(6) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.347(6) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
La2 O4B 2.419(5) . ?
La2 O1B 2.449(5) . ?
La2 O3B 2.451(6) . ?
La2 O5B 2.457(5) . ?
La2 O2B 2.472(5) . ?
La2 O6B 2.537(5) . ?
La2 N1B 2.669(6) . ?
La2 N2B 2.723(6) . ?
F1B C24B 1.367(11) . ?
F2B C24B 1.280(13) . ?
F3B C24B 1.360(13) . ?
F1D C24B 1.326(13) . ?
F2D C24B 1.293(15) . ?
F3D C24B 1.381(14) . ?
F4B C32B 1.344(12) . ?
F5B C32B 1.332(11) . ?
F6B C32B 1.313(11) . ?
F4D C32B 1.318(14) . ?
F5D C32B 1.346(13) . ?
F6D C32B 1.341(13) . ?
F7B C40B 1.331(8) . ?
F8B C40B 1.336(9) . ?
F9B C40B 1.329(8) . ?
O1B C21B 1.248(9) . ?
O2B C23B 1.254(9) . ?
O3B C29B 1.256(9) . ?
O4B C31B 1.259(10) . ?
O5B C37B 1.254(8) . ?
O6B C39B 1.293(9) . ?
O7B C9B 1.356(11) . ?
O7B H7B 0.8400 . ?
N1B C1B 1.314(10) . ?
N1B C19B 1.372(9) . ?
N2B C18B 1.328(9) . ?
N2B C20B 1.359(9) . ?
N3B C7B 1.342(10) . ?
N3B C6B 1.378(9) . ?
N4B C7B 1.348(10) . ?
N4B C14B 1.394(9) . ?
N4B H4B 0.8800 . ?
C1B C2B 1.404(10) . ?
C1B H1BA 0.9500 . ?
C2B C4B 1.384(10) . ?
C2B H2BA 0.9500 . ?
C4B C5B 1.395(10) . ?
C4B H4BA 0.9500 . ?
C5B C19B 1.398(10) . ?
C5B C6B 1.431(10) . ?
C6B C14B 1.366(10) . ?
C7B C8B 1.469(10) . ?
C8B C9B 1.396(12) . ?
C8B C13B 1.407(12) . ?
C9B C10B 1.380(11) . ?
C10B C11B 1.400(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.383(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.385(11) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.440(10) . ?
C15B C16B 1.399(10) . ?
C15B C20B 1.403(10) . ?
C16B C17B 1.373(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.413(10) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.470(10) . ?
C21B C22B 1.432(11) . ?
C21B C25B 1.457(9) . ?
C22B C23B 1.377(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.533(11) . ?
S1B C28B 1.701(5) . ?
S1B C25B 1.720(5) . ?
C25B C26B 1.388(6) . ?
C26B C27B 1.415(6) . ?
C26B H26C 0.9500 . ?
C27B C28B 1.347(6) . ?
C27B H27C 0.9500 . ?
C28B H28C 0.9500 . ?
C29B C30B 1.424(12) . ?
C29B C33B 1.445(11) . ?
C29B C33D 1.47(2) . ?
C30B C31B 1.395(12) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.532(12) . ?
S2B C36B 1.701(5) . ?
S2B C33B 1.720(5) . ?
C33B C34B 1.388(6) . ?
C34B C35B 1.416(6) . ?
C34B H34C 0.9500 . ?
C35B C36B 1.347(6) . ?
C35B H35C 0.9500 . ?
C36B H36C 0.9500 . ?
S2D C36D 1.701(5) . ?
S2D C33D 1.720(5) . ?
C33D C34D 1.389(6) . ?
C34D C35D 1.416(6) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.347(6) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C37B C38B 1.425(11) . ?
C37B C41B 1.454(9) . ?
C38B C39B 1.372(11) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.525(11) . ?
S3B C44B 1.701(5) . ?
S3B C41B 1.719(5) . ?
C41B C42B 1.389(6) . ?
C42B C43B 1.416(6) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.348(6) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
Cl1S C1S 1.755(9) . ?
Cl2S C1S 1.762(9) . ?
Cl3S C1S 1.737(9) . ?
C1S H1SA 1.0000 . ?
Cl1T C1T 1.741(9) . ?
Cl2T C1T 1.749(9) . ?
Cl3T C1T 1.741(10) . ?
C1T H1TA 1.0000 . ?
Cl1U C1U 1.641(14) . ?
Cl2U C1U 1.638(14) . ?
Cl3U C1U 1.721(15) . ?
C1U H1UA 1.0000 . ?
Cl1W C1W 1.756(19) . ?
Cl2W C1W 1.736(19) . ?
Cl3W C1W 1.730(19) . ?
C1W H1WA 1.0000 . ?
Cl1V C1V 1.751(12) . ?
Cl2V C1V 1.774(13) . ?
Cl3V C1V 1.716(11) . ?
C1V H1VA 1.0000 . ?
Cl1X C1X 1.74(2) . ?
Cl2X C1X 1.74(2) . ?
Cl3X C1X 1.76(2) . ?
C1X H1XA 1.0000 . ?

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
O1A La1 O2A 69.36(18) . . ?
O1A La1 O6A 96.64(18) . . ?
O2A La1 O6A 136.60(18) . . ?
O1A La1 O5A 101.29(18) . . ?
O2A La1 O5A 74.06(18) . . ?
O6A La1 O5A 68.71(17) . . ?
O1A La1 O3A 72.64(18) . . ?
O2A La1 O3A 134.32(17) . . ?
O6A La1 O3A 71.57(16) . . ?
O5A La1 O3A 138.77(17) . . ?
O1A La1 O4A 83.08(17) . . ?
O2A La1 O4A 82.69(17) . . ?
O6A La1 O4A 138.00(16) . . ?
O5A La1 O4A 152.78(16) . . ?
O3A La1 O4A 68.32(16) . . ?
O1A La1 N2A 149.27(18) . . ?
O2A La1 N2A 137.49(18) . . ?
O6A La1 N2A 72.79(18) . . ?
O5A La1 N2A 101.35(18) . . ?
O3A La1 N2A 76.64(17) . . ?
O4A La1 N2A 86.21(17) . . ?
O1A La1 N1A 145.83(18) . . ?
O2A La1 N1A 77.38(18) . . ?
O6A La1 N1A 113.23(17) . . ?
O5A La1 N1A 76.16(17) . . ?
O3A La1 N1A 131.22(18) . . ?
O4A La1 N1A 85.22(17) . . ?
N2A La1 N1A 60.84(18) . . ?
C21A O1A La1 138.5(5) . . ?
C23A O2A La1 133.1(5) . . ?
C29A O3A La1 132.5(5) . . ?
C31A O4A La1 124.1(5) . . ?
C37A O5A La1 139.0(5) . . ?
C39A O6A La1 134.5(5) . . ?
C9A O7A H7A 109.5 . . ?
C1A N1A C19A 118.6(6) . . ?
C1A N1A La1 120.5(5) . . ?
C19A N1A La1 120.8(4) . . ?
C18A N2A C20A 118.1(6) . . ?
C18A N2A La1 119.2(5) . . ?
C20A N2A La1 122.7(5) . . ?
C7A N3A C6A 106.3(6) . . ?
C14A N4A C7A 107.5(6) . . ?
C14A N4A H4A 126.2 . . ?
C7A N4A H4A 126.2 . . ?
N1A C1A C2A 123.2(7) . . ?
N1A C1A H1AA 118.4 . . ?
C2A C1A H1AA 118.4 . . ?
C4A C2A C1A 118.5(7) . . ?
C4A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
C2A C4A C5A 119.7(7) . . ?
C2A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
C19A C5A C4A 118.2(6) . . ?
C19A C5A C6A 116.9(6) . . ?
C4A C5A C6A 124.8(6) . . ?
C14A C6A N3A 109.2(6) . . ?
C14A C6A C5A 122.0(6) . . ?
N3A C6A C5A 128.8(6) . . ?
N3A C7A N4A 110.9(6) . . ?
N3A C7A C8A 125.5(7) . . ?
N4A C7A C8A 123.7(6) . . ?
C13A C8A C9A 118.3(7) . . ?
C13A C8A C7A 122.7(7) . . ?
C9A C8A C7A 118.9(7) . . ?
O7A C9A C10A 116.7(7) . . ?
O7A C9A C8A 123.4(6) . . ?
C10A C9A C8A 119.9(7) . . ?
C11A C10A C9A 119.4(8) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C10A C11A C12A 122.1(8) . . ?
C10A C11A H11A 118.9 . . ?
C12A C11A H11A 118.9 . . ?
C13A C12A C11A 118.0(8) . . ?
C13A C12A H12A 121.0 . . ?
C11A C12A H12A 121.0 . . ?
C12A C13A C8A 122.2(8) . . ?
C12A C13A H13A 118.9 . . ?
C8A C13A H13A 118.9 . . ?
N4A C14A C6A 106.2(6) . . ?
N4A C14A C15A 130.9(7) . . ?
C6A C14A C15A 122.9(7) . . ?
C16A C15A C20A 118.4(6) . . ?
C16A C15A C14A 125.4(7) . . ?
C20A C15A C14A 116.1(6) . . ?
C17A C16A C15A 119.8(7) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C18A C17A C16A 118.3(7) . . ?
C18A C17A H17A 120.9 . . ?
C16A C17A H17A 120.9 . . ?
N2A C18A C17A 124.5(7) . . ?
N2A C18A H18A 117.8 . . ?
C17A C18A H18A 117.8 . . ?
N1A C19A C5A 121.6(6) . . ?
N1A C19A C20A 117.8(6) . . ?
C5A C19A C20A 120.6(6) . . ?
N2A C20A C15A 120.9(6) . . ?
N2A C20A C19A 117.8(6) . . ?
C15A C20A C19A 121.3(6) . . ?
O1A C21A C25A 123.2(10) . . ?
O1A C21A C22A 123.8(7) . . ?
C25A C21A C22A 113.0(10) . . ?
O1A C21A C25C 113.0(10) . . ?
C22A C21A C25C 123.2(9) . . ?
C23A C22A C21A 122.0(8) . . ?
C23A C22A H22A 119.0 . . ?
C21A C22A H22A 119.0 . . ?
O2A C23A C22A 129.6(8) . . ?
O2A C23A C24A 113.3(7) . . ?
C22A C23A C24A 117.1(8) . . ?
F2A C24A F1A 106.1(7) . . ?
F2A C24A F3A 104.7(8) . . ?
F1A C24A F3A 106.5(7) . . ?
F2A C24A C23A 112.6(6) . . ?
F1A C24A C23A 114.7(8) . . ?
F3A C24A C23A 111.4(6) . . ?
C28A S1A C25A 91.7(3) . . ?
C26A C25A C21A 130.5(11) . . ?
C26A C25A S1A 111.3(4) . . ?
C21A C25A S1A 118.2(11) . . ?
C25A C26A C27A 111.1(5) . . ?
C25A C26A H26A 124.5 . . ?
C27A C26A H26A 124.5 . . ?
C28A C27A C26A 113.6(5) . . ?
C28A C27A H27A 123.2 . . ?
C26A C27A H27A 123.2 . . ?
C27A C28A S1A 112.2(4) . . ?
C27A C28A H28A 123.9 . . ?
S1A C28A H28A 123.9 . . ?
C28C S1C C25C 91.7(3) . . ?
C26C C25C C21A 128.6(11) . . ?
C26C C25C S1C 111.3(4) . . ?
C21A C25C S1C 120.0(10) . . ?
C25C C26C C27C 111.0(5) . . ?
C25C C26C H26B 124.5 . . ?
C27C C26C H26B 124.5 . . ?
C28C C27C C26C 113.7(5) . . ?
C28C C27C H27B 123.2 . . ?
C26C C27C H27B 123.2 . . ?
C27C C28C S1C 112.2(4) . . ?
C27C C28C H28B 123.9 . . ?
S1C C28C H28B 123.9 . . ?
O3A C29A C30A 122.9(7) . . ?
O3A C29A C33A 118.4(7) . . ?
C30A C29A C33A 118.7(7) . . ?
O3A C29A C33C 116.2(9) . . ?
C30A C29A C33C 121.0(9) . . ?
C31A C30A C29A 123.5(7) . . ?
C31A C30A H30A 118.2 . . ?
C29A C30A H30A 118.2 . . ?
O4A C31A C30A 129.8(7) . . ?
O4A C31A C32A 112.0(7) . . ?
C30A C31A C32A 118.2(7) . . ?
F4A C32A F6A 106.8(7) . . ?
F4A C32A F5A 107.0(7) . . ?
F6A C32A F5A 106.6(7) . . ?
F4A C32A C31A 111.4(7) . . ?
F6A C32A C31A 114.7(7) . . ?
F5A C32A C31A 109.9(7) . . ?
C36A S2A C33A 91.7(3) . . ?
C34A C33A C29A 131.1(8) . . ?
C34A C33A S2A 111.0(4) . . ?
C29A C33A S2A 117.3(6) . . ?
C33A C34A C35A 110.8(5) . . ?
C33A C34A H34A 124.6 . . ?
C35A C34A H34A 124.6 . . ?
C36A C35A C34A 113.5(5) . . ?
C36A C35A H35A 123.2 . . ?
C34A C35A H35A 123.2 . . ?
C35A C36A S2A 112.1(4) . . ?
C35A C36A H36A 124.0 . . ?
S2A C36A H36A 124.0 . . ?
C36C S2C C33C 91.7(3) . . ?
C34C C33C C29A 125.3(11) . . ?
C34C C33C S2C 111.1(4) . . ?
C29A C33C S2C 123.4(10) . . ?
C33C C34C C35C 111.0(5) . . ?
C33C C34C H34B 124.5 . . ?
C35C C34C H34B 124.5 . . ?
C36C C35C C34C 113.6(5) . . ?
C36C C35C H35B 123.2 . . ?
C34C C35C H35B 123.2 . . ?
C35C C36C S2C 112.2(4) . . ?
C35C C36C H36B 123.9 . . ?
S2C C36C H36B 123.9 . . ?
O5A C37A C38A 123.4(7) . . ?
O5A C37A C41A 118.0(7) . . ?
C38A C37A C41A 118.6(7) . . ?
C39A C38A C37A 121.9(7) . . ?
C39A C38A H38A 119.1 . . ?
C37A C38A H38A 119.1 . . ?
O6A C39A C38A 129.6(8) . . ?
O6A C39A C40A 112.7(7) . . ?
C38A C39A C40A 117.7(7) . . ?
F8A C40A F9A 112.3(10) . . ?
F8C C40A F7C 111.6(12) . . ?
F8A C40A F7A 108.4(11) . . ?
F9A C40A F7A 102.0(9) . . ?
F8C C40A F9C 105.0(14) . . ?
F7C C40A F9C 98.7(11) . . ?
F8C C40A C39A 118.3(14) . . ?
F8A C40A C39A 116.1(11) . . ?
F9A C40A C39A 111.6(8) . . ?
F7C C40A C39A 113.7(10) . . ?
F7A C40A C39A 105.1(9) . . ?
F9C C40A C39A 107.0(12) . . ?
C44A S3A C41A 91.7(2) . . ?
C42A C41A C37A 131.0(5) . . ?
C42A C41A S3A 111.4(3) . . ?
C37A C41A S3A 117.6(5) . . ?
C41A C42A C43A 110.9(5) . . ?
C41A C42A H42A 124.6 . . ?
C43A C42A H42A 124.6 . . ?
C44A C43A C42A 113.8(5) . . ?
C44A C43A H43A 123.1 . . ?
C42A C43A H43A 123.1 . . ?
C43A C44A S3A 112.3(4) . . ?
C43A C44A H44A 123.9 . . ?
S3A C44A H44A 123.9 . . ?
O4B La2 O1B 134.12(19) . . ?
O4B La2 O3B 69.65(19) . . ?
O1B La2 O3B 78.3(2) . . ?
O4B La2 O5B 120.16(19) . . ?
O1B La2 O5B 78.31(17) . . ?
O3B La2 O5B 73.25(19) . . ?
O4B La2 O2B 75.48(19) . . ?
O1B La2 O2B 70.09(17) . . ?
O3B La2 O2B 85.6(2) . . ?
O5B La2 O2B 144.98(17) . . ?
O4B La2 O6B 77.58(18) . . ?
O1B La2 O6B 144.45(17) . . ?
O3B La2 O6B 106.2(2) . . ?
O5B La2 O6B 69.79(17) . . ?
O2B La2 O6B 144.46(16) . . ?
O4B La2 N1B 93.04(18) . . ?
O1B La2 N1B 108.78(18) . . ?
O3B La2 N1B 159.41(19) . . ?
O5B La2 N1B 126.66(18) . . ?
O2B La2 N1B 79.05(17) . . ?
O6B La2 N1B 79.67(16) . . ?
O4B La2 N2B 150.52(19) . . ?
O1B La2 N2B 71.67(18) . . ?
O3B La2 N2B 138.60(19) . . ?
O5B La2 N2B 73.32(18) . . ?
O2B La2 N2B 109.19(17) . . ?
O6B La2 N2B 84.22(17) . . ?
N1B La2 N2B 60.70(18) . . ?
C21B O1B La2 137.9(5) . . ?
C23B O2B La2 132.3(5) . . ?
C29B O3B La2 139.2(5) . . ?
C31B O4B La2 135.2(5) . . ?
C37B O5B La2 131.1(5) . . ?
C39B O6B La2 124.5(5) . . ?
C9B O7B H7B 109.5 . . ?
C1B N1B C19B 118.8(6) . . ?
C1B N1B La2 118.3(5) . . ?
C19B N1B La2 122.8(5) . . ?
C18B N2B C20B 118.4(6) . . ?
C18B N2B La2 120.0(5) . . ?
C20B N2B La2 121.6(5) . . ?
C7B N3B C6B 104.7(6) . . ?
C7B N4B C14B 107.1(7) . . ?
C7B N4B H4B 126.4 . . ?
C14B N4B H4B 126.4 . . ?
N1B C1B C2B 123.5(7) . . ?
N1B C1B H1BA 118.2 . . ?
C2B C1B H1BA 118.2 . . ?
C4B C2B C1B 118.0(7) . . ?
C4B C2B H2BA 121.0 . . ?
C1B C2B H2BA 121.0 . . ?
C2B C4B C5B 119.7(7) . . ?
C2B C4B H4BA 120.2 . . ?
C5B C4B H4BA 120.2 . . ?
C4B C5B C19B 118.6(7) . . ?
C4B C5B C6B 124.3(7) . . ?
C19B C5B C6B 117.1(7) . . ?
C14B C6B N3B 110.9(6) . . ?
C14B C6B C5B 121.3(7) . . ?
N3B C6B C5B 127.8(7) . . ?
N3B C7B N4B 111.9(6) . . ?
N3B C7B C8B 122.3(8) . . ?
N4B C7B C8B 125.8(8) . . ?
C9B C8B C13B 119.2(7) . . ?
C9B C8B C7B 120.4(8) . . ?
C13B C8B C7B 120.3(8) . . ?
O7B C9B C10B 117.1(9) . . ?
O7B C9B C8B 122.6(7) . . ?
C10B C9B C8B 120.3(9) . . ?
C9B C10B C11B 119.6(9) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C12B C11B C10B 121.0(8) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C11B C12B C13B 119.3(9) . . ?
C11B C12B H12B 120.4 . . ?
C13B C12B H12B 120.4 . . ?
C12B C13B C8B 120.6(9) . . ?
C12B C13B H13B 119.7 . . ?
C8B C13B H13B 119.7 . . ?
C6B C14B N4B 105.4(6) . . ?
C6B C14B C15B 124.2(7) . . ?
N4B C14B C15B 130.4(7) . . ?
C16B C15B C20B 118.8(7) . . ?
C16B C15B C14B 126.1(7) . . ?
C20B C15B C14B 115.1(7) . . ?
C17B C16B C15B 119.8(7) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
C16B C17B C18B 117.8(7) . . ?
C16B C17B H17B 121.1 . . ?
C18B C17B H17B 121.1 . . ?
N2B C18B C17B 123.6(7) . . ?
N2B C18B H18B 118.2 . . ?
C17B C18B H18B 118.2 . . ?
N1B C19B C5B 121.3(7) . . ?
N1B C19B C20B 117.7(6) . . ?
C5B C19B C20B 121.0(7) . . ?
N2B C20B C15B 121.6(7) . . ?
N2B C20B C19B 117.0(6) . . ?
C15B C20B C19B 121.3(7) . . ?
O1B C21B C22B 124.0(7) . . ?
O1B C21B C25B 117.5(7) . . ?
C22B C21B C25B 118.5(7) . . ?
C23B C22B C21B 122.9(7) . . ?
C23B C22B H22B 118.5 . . ?
C21B C22B H22B 118.5 . . ?
O2B C23B C22B 129.3(8) . . ?
O2B C23B C24B 113.6(7) . . ?
C22B C23B C24B 117.1(7) . . ?
F2D C24B F1D 112.5(13) . . ?
F2B C24B F3B 107.3(11) . . ?
F2B C24B F1B 110.1(10) . . ?
F3B C24B F1B 101.9(9) . . ?
F2D C24B F3D 105.3(14) . . ?
F1D C24B F3D 104.0(11) . . ?
F2B C24B C23B 113.5(10) . . ?
F2D C24B C23B 113.0(17) . . ?
F1D C24B C23B 114.2(10) . . ?
F3B C24B C23B 109.4(11) . . ?
F1B C24B C23B 113.9(8) . . ?
F3D C24B C23B 106.8(11) . . ?
C28B S1B C25B 91.8(2) . . ?
C26B C25B C21B 129.4(5) . . ?
C26B C25B S1B 111.3(3) . . ?
C21B C25B S1B 119.4(5) . . ?
C25B C26B C27B 111.1(5) . . ?
C25B C26B H26C 124.4 . . ?
C27B C26B H26C 124.4 . . ?
C28B C27B C26B 113.6(5) . . ?
C28B C27B H27C 123.2 . . ?
C26B C27B H27C 123.2 . . ?
C27B C28B S1B 112.2(4) . . ?
C27B C28B H28C 123.9 . . ?
S1B C28B H28C 123.9 . . ?
O3B C29B C30B 123.1(8) . . ?
O3B C29B C33B 118.5(8) . . ?
C30B C29B C33B 118.4(7) . . ?
O3B C29B C33D 113.9(12) . . ?
C30B C29B C33D 123.0(12) . . ?
C31B C30B C29B 122.6(8) . . ?
C31B C30B H30B 118.7 . . ?
C29B C30B H30B 118.7 . . ?
O4B C31B C30B 128.2(8) . . ?
O4B C31B C32B 115.4(8) . . ?
C30B C31B C32B 116.4(8) . . ?
F6B C32B F5B 108.1(10) . . ?
F4D C32B F6D 111.6(14) . . ?
F6B C32B F4B 101.0(14) . . ?
F5B C32B F4B 107.3(11) . . ?
F4D C32B F5D 109.4(12) . . ?
F6D C32B F5D 104.7(10) . . ?
F6B C32B C31B 117.1(12) . . ?
F4D C32B C31B 116.0(14) . . ?
F5B C32B C31B 108.7(10) . . ?
F6D C32B C31B 110.4(10) . . ?
F4B C32B C31B 114.1(14) . . ?
F5D C32B C31B 103.9(11) . . ?
C36B S2B C33B 91.8(3) . . ?
C34B C33B C29B 130.6(7) . . ?
C34B C33B S2B 111.3(3) . . ?
C29B C33B S2B 118.0(6) . . ?
C33B C34B C35B 111.0(5) . . ?
C33B C34B H34C 124.5 . . ?
C35B C34B H34C 124.5 . . ?
C36B C35B C34B 113.7(5) . . ?
C36B C35B H35C 123.1 . . ?
C34B C35B H35C 123.1 . . ?
C35B C36B S2B 112.1(4) . . ?
C35B C36B H36C 123.9 . . ?
S2B C36B H36C 123.9 . . ?
C36D S2D C33D 91.7(3) . . ?
C34D C33D C29B 125.5(16) . . ?
C34D C33D S2D 111.2(4) . . ?
C29B C33D S2D 122.9(15) . . ?
C33D C34D C35D 111.0(5) . . ?
C33D C34D H34D 124.5 . . ?
C35D C34D H34D 124.5 . . ?
C36D C35D C34D 113.6(5) . . ?
C36D C35D H35D 123.2 . . ?
C34D C35D H35D 123.2 . . ?
C35D C36D S2D 112.2(4) . . ?
C35D C36D H36D 123.9 . . ?
S2D C36D H36D 123.9 . . ?
O5B C37B C38B 122.8(7) . . ?
O5B C37B C41B 116.7(7) . . ?
C38B C37B C41B 120.3(6) . . ?
C39B C38B C37B 124.6(7) . . ?
C39B C38B H38B 117.7 . . ?
C37B C38B H38B 117.7 . . ?
O6B C39B C38B 129.6(7) . . ?
O6B C39B C40B 111.9(7) . . ?
C38B C39B C40B 118.4(7) . . ?
F9B C40B F7B 106.8(6) . . ?
F9B C40B F8B 107.5(7) . . ?
F7B C40B F8B 106.6(7) . . ?
F9B C40B C39B 113.1(7) . . ?
F7B C40B C39B 111.7(6) . . ?
F8B C40B C39B 110.8(7) . . ?
C44B S3B C41B 91.8(2) . . ?
C42B C41B C37B 129.7(5) . . ?
C42B C41B S3B 111.3(3) . . ?
C37B C41B S3B 118.9(4) . . ?
C41B C42B C43B 111.1(5) . . ?
C41B C42B H42B 124.5 . . ?
C43B C42B H42B 124.5 . . ?
C44B C43B C42B 113.7(5) . . ?
C44B C43B H43B 123.2 . . ?
C42B C43B H43B 123.2 . . ?
C43B C44B S3B 112.2(4) . . ?
C43B C44B H44B 123.9 . . ?
S3B C44B H44B 123.9 . . ?
Cl3S C1S Cl1S 111.2(5) . . ?
Cl3S C1S Cl2S 111.0(5) . . ?
Cl1S C1S Cl2S 109.5(5) . . ?
Cl3S C1S H1SA 108.4 . . ?
Cl1S C1S H1SA 108.4 . . ?
Cl2S C1S H1SA 108.4 . . ?
Cl1T C1T Cl3T 111.1(6) . . ?
Cl1T C1T Cl2T 111.8(5) . . ?
Cl3T C1T Cl2T 109.5(6) . . ?
Cl1T C1T H1TA 108.1 . . ?
Cl3T C1T H1TA 108.1 . . ?
Cl2T C1T H1TA 108.1 . . ?
Cl2U C1U Cl1U 123.1(11) . . ?
Cl2U C1U Cl3U 116.4(10) . . ?
Cl1U C1U Cl3U 114.6(9) . . ?
Cl2U C1U H1UA 98.2 . . ?
Cl1U C1U H1UA 98.2 . . ?
Cl3U C1U H1UA 98.2 . . ?
Cl3W C1W Cl2W 109.2(14) . . ?
Cl3W C1W Cl1W 112.5(15) . . ?
Cl2W C1W Cl1W 105.4(14) . . ?
Cl3W C1W H1WA 109.9 . . ?
Cl2W C1W H1WA 109.9 . . ?
Cl1W C1W H1WA 109.9 . . ?
Cl3V C1V Cl1V 114.7(7) . . ?
Cl3V C1V Cl2V 107.9(7) . . ?
Cl1V C1V Cl2V 109.1(7) . . ?
Cl3V C1V H1VA 108.3 . . ?
Cl1V C1V H1VA 108.3 . . ?
Cl2V C1V H1VA 108.3 . . ?
Cl1X C1X Cl2X 112.9(16) . . ?
Cl1X C1X Cl3X 110.1(16) . . ?
Cl2X C1X Cl3X 105.8(15) . . ?
Cl1X C1X H1XA 109.3 . . ?
Cl2X C1X H1XA 109.3 . . ?
Cl3X C1X H1XA 109.3 . . ?

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
C19A N1A C1A C2A -0.7(11) . . . . ?
La1 N1A C1A C2A -179.4(5) . . . . ?
N1A C1A C2A C4A -1.4(11) . . . . ?
C1A C2A C4A C5A 3.1(11) . . . . ?
C2A C4A C5A C19A -2.7(10) . . . . ?
C2A C4A C5A C6A 179.6(7) . . . . ?
C7A N3A C6A C14A -0.8(8) . . . . ?
C7A N3A C6A C5A 178.5(7) . . . . ?
C19A C5A C6A C14A 0.6(10) . . . . ?
C4A C5A C6A C14A 178.4(7) . . . . ?
C19A C5A C6A N3A -178.7(6) . . . . ?
C4A C5A C6A N3A -0.9(11) . . . . ?
C6A N3A C7A N4A 0.6(7) . . . . ?
C6A N3A C7A C8A -179.7(6) . . . . ?
C14A N4A C7A N3A -0.1(8) . . . . ?
C14A N4A C7A C8A -179.8(6) . . . . ?
N3A C7A C8A C13A 178.3(7) . . . . ?
N4A C7A C8A C13A -2.0(11) . . . . ?
N3A C7A C8A C9A 0.8(11) . . . . ?
N4A C7A C8A C9A -179.4(6) . . . . ?
C13A C8A C9A O7A -178.4(7) . . . . ?
C7A C8A C9A O7A -0.8(11) . . . . ?
C13A C8A C9A C10A 1.1(11) . . . . ?
C7A C8A C9A C10A 178.7(6) . . . . ?
O7A C9A C10A C11A 178.9(7) . . . . ?
C8A C9A C10A C11A -0.6(11) . . . . ?
C9A C10A C11A C12A 0.2(12) . . . . ?
C10A C11A C12A C13A -0.3(12) . . . . ?
C11A C12A C13A C8A 0.9(11) . . . . ?
C9A C8A C13A C12A -1.3(11) . . . . ?
C7A C8A C13A C12A -178.8(7) . . . . ?
C7A N4A C14A C6A -0.5(7) . . . . ?
C7A N4A C14A C15A 178.0(7) . . . . ?
N3A C6A C14A N4A 0.8(8) . . . . ?
C5A C6A C14A N4A -178.6(6) . . . . ?
N3A C6A C14A C15A -177.9(6) . . . . ?
C5A C6A C14A C15A 2.7(10) . . . . ?
N4A C14A C15A C16A -0.5(12) . . . . ?
C6A C14A C15A C16A 177.8(7) . . . . ?
N4A C14A C15A C20A 177.8(7) . . . . ?
C6A C14A C15A C20A -3.9(10) . . . . ?
C20A C15A C16A C17A 1.7(10) . . . . ?
C14A C15A C16A C17A 180.0(7) . . . . ?
C15A C16A C17A C18A -2.0(11) . . . . ?
C20A N2A C18A C17A 0.1(12) . . . . ?
La1 N2A C18A C17A -178.6(6) . . . . ?
C16A C17A C18A N2A 1.1(12) . . . . ?
C1A N1A C19A C5A 1.1(10) . . . . ?
La1 N1A C19A C5A 179.8(5) . . . . ?
C1A N1A C19A C20A -178.0(6) . . . . ?
La1 N1A C19A C20A 0.7(8) . . . . ?
C4A C5A C19A N1A 0.6(10) . . . . ?
C6A C5A C19A N1A 178.5(6) . . . . ?
C4A C5A C19A C20A 179.6(6) . . . . ?
C6A C5A C19A C20A -2.4(9) . . . . ?
C18A N2A C20A C15A -0.3(10) . . . . ?
La1 N2A C20A C15A 178.3(5) . . . . ?
C18A N2A C20A C19A 178.8(6) . . . . ?
La1 N2A C20A C19A -2.5(8) . . . . ?
C16A C15A C20A N2A -0.6(10) . . . . ?
C14A C15A C20A N2A -179.0(6) . . . . ?
C16A C15A C20A C19A -179.6(6) . . . . ?
C14A C15A C20A C19A 1.9(10) . . . . ?
N1A C19A C20A N2A 1.2(9) . . . . ?
C5A C19A C20A N2A -177.9(6) . . . . ?
N1A C19A C20A C15A -179.7(6) . . . . ?
C5A C19A C20A C15A 1.2(10) . . . . ?
La1 O1A C21A C25A 171.8(19) . . . . ?
La1 O1A C21A C22A -6.0(13) . . . . ?
La1 O1A C21A C25C 172.9(17) . . . . ?
O1A C21A C22A C23A -4.1(13) . . . . ?
C25A C21A C22A C23A 177.9(18) . . . . ?
C25C C21A C22A C23A 177(2) . . . . ?
La1 O2A C23A C22A 22.5(12) . . . . ?
La1 O2A C23A C24A -156.8(5) . . . . ?
C21A C22A C23A O2A -4.6(14) . . . . ?
C21A C22A C23A C24A 174.7(7) . . . . ?
O2A C23A C24A F2A -52.5(9) . . . . ?
C22A C23A C24A F2A 128.1(8) . . . . ?
O2A C23A C24A F1A -174.0(7) . . . . ?
C22A C23A C24A F1A 6.6(11) . . . . ?
O2A C23A C24A F3A 64.9(9) . . . . ?
C22A C23A C24A F3A -114.6(9) . . . . ?
O1A C21A C25A C26A -170(3) . . . . ?
C22A C21A C25A C26A 8(4) . . . . ?
O1A C21A C25A S1A 7(3) . . . . ?
C22A C21A C25A S1A -174.7(16) . . . . ?
C28A S1A C25A C26A -1(2) . . . . ?
C28A S1A C25A C21A -178(3) . . . . ?
C21A C25A C26A C27A 179(3) . . . . ?
S1A C25A C26A C27A 2(3) . . . . ?
C25A C26A C27A C28A -4(3) . . . . ?
C26A C27A C28A S1A 3(3) . . . . ?
C25A S1A C28A C27A -2(2) . . . . ?
O1A C21A C25C C26C -169(3) . . . . ?
C22A C21A C25C C26C 10(4) . . . . ?
O1A C21A C25C S1C 8(3) . . . . ?
C22A C21A C25C S1C -172.9(15) . . . . ?
C28C S1C C25C C26C -2(3) . . . . ?
C28C S1C C25C C21A -179(3) . . . . ?
C21A C25C C26C C27C 178(3) . . . . ?
S1C C25C C26C C27C 1(3) . . . . ?
C25C C26C C27C C28C 1(3) . . . . ?
C26C C27C C28C S1C -2(3) . . . . ?
C25C S1C C28C C27C 2(2) . . . . ?
La1 O3A C29A C30A -28.7(12) . . . . ?
La1 O3A C29A C33A 151.2(18) . . . . ?
La1 O3A C29A C33C 153(3) . . . . ?
O3A C29A C30A C31A -7.9(14) . . . . ?
C33A C29A C30A C31A 172.2(19) . . . . ?
C33C C29A C30A C31A 171(3) . . . . ?
La1 O4A C31A C30A 32.3(12) . . . . ?
La1 O4A C31A C32A -149.2(5) . . . . ?
C29A C30A C31A O4A 3.8(15) . . . . ?
C29A C30A C31A C32A -174.6(8) . . . . ?
O4A C31A C32A F4A 62.2(10) . . . . ?
C30A C31A C32A F4A -119.1(9) . . . . ?
O4A C31A C32A F6A -176.3(7) . . . . ?
C30A C31A C32A F6A 2.4(12) . . . . ?
O4A C31A C32A F5A -56.2(9) . . . . ?
C30A C31A C32A F5A 122.5(9) . . . . ?
O3A C29A C33A C34A -177(3) . . . . ?
C30A C29A C33A C34A 3(4) . . . . ?
O3A C29A C33A S2A -6(3) . . . . ?
C30A C29A C33A S2A 174.1(15) . . . . ?
C36A S2A C33A C34A -7(2) . . . . ?
C36A S2A C33A C29A -179(3) . . . . ?
C29A C33A C34A C35A -179(3) . . . . ?
S2A C33A C34A C35A 10(3) . . . . ?
C33A C34A C35A C36A -9(3) . . . . ?
C34A C35A C36A S2A 4(3) . . . . ?
C33A S2A C36A C35A 2(3) . . . . ?
O3A C29A C33C C34C -16(6) . . . . ?
C30A C29A C33C C34C 165(4) . . . . ?
O3A C29A C33C S2C 170(3) . . . . ?
C30A C29A C33C S2C -9(6) . . . . ?
C36C S2C C33C C34C 6(4) . . . . ?
C36C S2C C33C C29A -179(5) . . . . ?
C29A C33C C34C C35C 179(6) . . . . ?
S2C C33C C34C C35C -6(5) . . . . ?
C33C C34C C35C C36C 3(7) . . . . ?
C34C C35C C36C S2C 1(7) . . . . ?
C33C S2C C36C C35C -4(5) . . . . ?
La1 O5A C37A C38A 6.0(12) . . . . ?
La1 O5A C37A C41A -175.1(5) . . . . ?
O5A C37A C38A C39A 7.3(13) . . . . ?
C41A C37A C38A C39A -171.6(8) . . . . ?
La1 O6A C39A C38A -15.7(14) . . . . ?
La1 O6A C39A C40A 165.2(5) . . . . ?
C37A C38A C39A O6A -2.3(15) . . . . ?
C37A C38A C39A C40A 176.8(8) . . . . ?
O6A C39A C40A F8C 81.9(16) . . . . ?
C38A C39A C40A F8C -97.3(15) . . . . ?
O6A C39A C40A F8A -57.2(14) . . . . ?
C38A C39A C40A F8A 123.6(12) . . . . ?
O6A C39A C40A F9A 172.3(10) . . . . ?
C38A C39A C40A F9A -6.9(13) . . . . ?
O6A C39A C40A F7C -144.2(14) . . . . ?
C38A C39A C40A F7C 36.5(16) . . . . ?
O6A C39A C40A F7A 62.5(11) . . . . ?
C38A C39A C40A F7A -116.7(10) . . . . ?
O6A C39A C40A F9C -36.3(14) . . . . ?
C38A C39A C40A F9C 144.5(12) . . . . ?
O5A C37A C41A C42A 179.7(8) . . . . ?
C38A C37A C41A C42A -1.4(13) . . . . ?
O5A C37A C41A S3A 0.8(9) . . . . ?
C38A C37A C41A S3A 179.7(6) . . . . ?
C44A S3A C41A C42A 0.3(6) . . . . ?
C44A S3A C41A C37A 179.4(6) . . . . ?
C37A C41A C42A C43A -178.9(8) . . . . ?
S3A C41A C42A C43A 0.1(9) . . . . ?
C41A C42A C43A C44A -0.5(12) . . . . ?
C42A C43A C44A S3A 0.7(11) . . . . ?
C41A S3A C44A C43A -0.5(8) . . . . ?
C19B N1B C1B C2B 0.7(11) . . . . ?
La2 N1B C1B C2B 178.8(5) . . . . ?
N1B C1B C2B C4B -1.1(11) . . . . ?
C1B C2B C4B C5B 1.5(10) . . . . ?
C2B C4B C5B C19B -1.6(10) . . . . ?
C2B C4B C5B C6B 179.6(7) . . . . ?
C7B N3B C6B C14B -0.4(8) . . . . ?
C7B N3B C6B C5B -179.8(7) . . . . ?
C4B C5B C6B C14B 178.0(7) . . . . ?
C19B C5B C6B C14B -0.8(10) . . . . ?
C4B C5B C6B N3B -2.7(12) . . . . ?
C19B C5B C6B N3B 178.5(7) . . . . ?
C6B N3B C7B N4B -0.1(8) . . . . ?
C6B N3B C7B C8B 179.1(6) . . . . ?
C14B N4B C7B N3B 0.5(8) . . . . ?
C14B N4B C7B C8B -178.6(6) . . . . ?
N3B C7B C8B C9B -4.4(11) . . . . ?
N4B C7B C8B C9B 174.7(7) . . . . ?
N3B C7B C8B C13B 178.5(7) . . . . ?
N4B C7B C8B C13B -2.4(11) . . . . ?
C13B C8B C9B O7B 179.0(7) . . . . ?
C7B C8B C9B O7B 1.9(12) . . . . ?
C13B C8B C9B C10B -2.0(11) . . . . ?
C7B C8B C9B C10B -179.1(7) . . . . ?
O7B C9B C10B C11B -178.7(7) . . . . ?
C8B C9B C10B C11B 2.3(12) . . . . ?
C9B C10B C11B C12B -1.8(13) . . . . ?
C10B C11B C12B C13B 1.1(13) . . . . ?
C11B C12B C13B C8B -0.8(12) . . . . ?
C9B C8B C13B C12B 1.3(11) . . . . ?
C7B C8B C13B C12B 178.4(7) . . . . ?
N3B C6B C14B N4B 0.7(8) . . . . ?
C5B C6B C14B N4B -179.8(6) . . . . ?
N3B C6B C14B C15B -177.4(6) . . . . ?
C5B C6B C14B C15B 2.1(11) . . . . ?
C7B N4B C14B C6B -0.7(8) . . . . ?
C7B N4B C14B C15B 177.2(7) . . . . ?
C6B C14B C15B C16B 175.2(7) . . . . ?
N4B C14B C15B C16B -2.4(12) . . . . ?
C6B C14B C15B C20B -1.0(10) . . . . ?
N4B C14B C15B C20B -178.6(7) . . . . ?
C20B C15B C16B C17B -1.3(11) . . . . ?
C14B C15B C16B C17B -177.4(7) . . . . ?
C15B C16B C17B C18B 0.2(11) . . . . ?
C20B N2B C18B C17B 1.7(11) . . . . ?
La2 N2B C18B C17B -177.4(5) . . . . ?
C16B C17B C18B N2B -0.4(11) . . . . ?
C1B N1B C19B C5B -0.8(10) . . . . ?
La2 N1B C19B C5B -178.8(5) . . . . ?
C1B N1B C19B C20B -179.5(6) . . . . ?
La2 N1B C19B C20B 2.5(8) . . . . ?
C4B C5B C19B N1B 1.3(10) . . . . ?
C6B C5B C19B N1B -179.9(6) . . . . ?
C4B C5B C19B C20B 179.9(6) . . . . ?
C6B C5B C19B C20B -1.2(10) . . . . ?
C18B N2B C20B C15B -2.8(10) . . . . ?
La2 N2B C20B C15B 176.2(5) . . . . ?
C18B N2B C20B C19B 177.4(6) . . . . ?
La2 N2B C20B C19B -3.6(8) . . . . ?
C16B C15B C20B N2B 2.6(10) . . . . ?
C14B C15B C20B N2B 179.1(6) . . . . ?
C16B C15B C20B C19B -177.6(6) . . . . ?
C14B C15B C20B C19B -1.1(10) . . . . ?
N1B C19B C20B N2B 0.7(9) . . . . ?
C5B C19B C20B N2B -178.0(6) . . . . ?
N1B C19B C20B C15B -179.1(6) . . . . ?
C5B C19B C20B C15B 2.2(10) . . . . ?
La2 O1B C21B C22B 8.2(13) . . . . ?
La2 O1B C21B C25B -172.3(5) . . . . ?
O1B C21B C22B C23B 2.8(13) . . . . ?
C25B C21B C22B C23B -176.8(8) . . . . ?
La2 O2B C23B C22B -21.5(13) . . . . ?
La2 O2B C23B C24B 161.4(5) . . . . ?
C21B C22B C23B O2B 4.6(14) . . . . ?
C21B C22B C23B C24B -178.3(7) . . . . ?
O2B C23B C24B F2B -68.4(13) . . . . ?
C22B C23B C24B F2B 114.1(12) . . . . ?
O2B C23B C24B F2D 69.1(16) . . . . ?
C22B C23B C24B F2D -108.4(15) . . . . ?
O2B C23B C24B F1D -160.5(14) . . . . ?
C22B C23B C24B F1D 22.0(16) . . . . ?
O2B C23B C24B F3B 51.3(12) . . . . ?
C22B C23B C24B F3B -126.2(11) . . . . ?
O2B C23B C24B F1B 164.6(11) . . . . ?
C22B C23B C24B F1B -12.9(14) . . . . ?
O2B C23B C24B F3D -46.2(13) . . . . ?
C22B C23B C24B F3D 136.3(12) . . . . ?
O1B C21B C25B C26B -163.5(9) . . . . ?
C22B C21B C25B C26B 16.1(14) . . . . ?
O1B C21B C25B S1B 16.5(11) . . . . ?
C22B C21B C25B S1B -163.9(6) . . . . ?
C28B S1B C25B C26B -1.1(8) . . . . ?
C28B S1B C25B C21B 179.0(8) . . . . ?
C21B C25B C26B C27B 179.9(9) . . . . ?
S1B C25B C26B C27B -0.1(11) . . . . ?
C25B C26B C27B C28B 1.6(14) . . . . ?
C26B C27B C28B S1B -2.4(13) . . . . ?
C25B S1B C28B C27B 2.0(9) . . . . ?
La2 O3B C29B C30B -1.6(16) . . . . ?
La2 O3B C29B C33B -179.1(11) . . . . ?
La2 O3B C29B C33D 179(3) . . . . ?
O3B C29B C30B C31B -4.3(16) . . . . ?
C33B C29B C30B C31B 173.2(13) . . . . ?
C33D C29B C30B C31B 175(3) . . . . ?
La2 O4B C31B C30B 18.9(15) . . . . ?
La2 O4B C31B C32B -162.8(6) . . . . ?
C29B C30B C31B O4B -4.2(17) . . . . ?
C29B C30B C31B C32B 177.4(9) . . . . ?
O4B C31B C32B F6B -47.4(16) . . . . ?
C30B C31B C32B F6B 131.2(14) . . . . ?
O4B C31B C32B F4D 170.7(13) . . . . ?
C30B C31B C32B F4D -10.7(16) . . . . ?
O4B C31B C32B F5B 75.4(14) . . . . ?
C30B C31B C32B F5B -106.1(14) . . . . ?
O4B C31B C32B F6D 42.5(15) . . . . ?
C30B C31B C32B F6D -138.9(13) . . . . ?
O4B C31B C32B F4B -165.0(14) . . . . ?
C30B C31B C32B F4B 13.6(17) . . . . ?
O4B C31B C32B F5D -69.2(12) . . . . ?
C30B C31B C32B F5D 109.3(12) . . . . ?
O3B C29B C33B C34B 166(2) . . . . ?
C30B C29B C33B C34B -12(3) . . . . ?
O3B C29B C33B S2B -10(2) . . . . ?
C30B C29B C33B S2B 172.5(11) . . . . ?
C36B S2B C33B C34B -0.5(19) . . . . ?
C36B S2B C33B C29B 176.2(16) . . . . ?
C29B C33B C34B C35B -174(2) . . . . ?
S2B C33B C34B C35B 2(3) . . . . ?
C33B C34B C35B C36B -2(3) . . . . ?
C34B C35B C36B S2B 2(2) . . . . ?
C33B S2B C36B C35B -0.9(16) . . . . ?
O3B C29B C33D C34D -20(6) . . . . ?
C30B C29B C33D C34D 161(4) . . . . ?
O3B C29B C33D S2D 168(3) . . . . ?
C30B C29B C33D S2D -12(6) . . . . ?
C36D S2D C33D C34D 6(4) . . . . ?
C36D S2D C33D C29B 179(5) . . . . ?
C29B C33D C34D C35D -179(5) . . . . ?
S2D C33D C34D C35D -6(5) . . . . ?
C33D C34D C35D C36D 3(7) . . . . ?
C34D C35D C36D S2D 2(6) . . . . ?
C33D S2D C36D C35D -4(4) . . . . ?
La2 O5B C37B C38B -37.8(11) . . . . ?
La2 O5B C37B C41B 138.1(6) . . . . ?
O5B C37B C38B C39B 4.4(13) . . . . ?
C41B C37B C38B C39B -171.3(8) . . . . ?
La2 O6B C39B C38B 29.1(12) . . . . ?
La2 O6B C39B C40B -148.7(5) . . . . ?
C37B C38B C39B O6B -2.3(14) . . . . ?
C37B C38B C39B C40B 175.3(7) . . . . ?
O6B C39B C40B F9B -173.7(7) . . . . ?
C38B C39B C40B F9B 8.3(11) . . . . ?
O6B C39B C40B F7B -53.1(9) . . . . ?
C38B C39B C40B F7B 128.9(8) . . . . ?
O6B C39B C40B F8B 65.6(9) . . . . ?
C38B C39B C40B F8B -112.4(8) . . . . ?
O5B C37B C41B C42B 177.1(8) . . . . ?
C38B C37B C41B C42B -6.9(13) . . . . ?
O5B C37B C41B S3B -6.7(10) . . . . ?
C38B C37B C41B S3B 169.3(6) . . . . ?
C44B S3B C41B C42B 1.6(7) . . . . ?
C44B S3B C41B C37B -175.3(7) . . . . ?
C37B C41B C42B C43B 174.7(8) . . . . ?
S3B C41B C42B C43B -1.8(9) . . . . ?
C41B C42B C43B C44B 1.1(12) . . . . ?
C42B C43B C44B S3B 0.1(11) . . . . ?
C41B S3B C44B C43B -1.0(8) . . . . ?

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
_geom_hbond_publ_flag
O7A H7A N3A 0.84 1.90 2.641(8) 147.3 . yes
N4A H4A F7B 0.88 2.47 3.052(7) 124.6 1_455 yes
N4A H4A O6B 0.88 2.28 3.125(8) 160.5 1_455 yes
C1A H1AA O2A 0.95 2.44 3.140(9) 130.0 . yes
C17A H17A F7A^a 0.95 2.36 3.199(16) 146.5 2_666 yes
C17A H17A F8C^b 0.95 2.63 3.38(3) 136.7 2_666 yes
C18A H18A O3A 0.95 2.48 3.109(9) 123.8 . yes
C26A^a H26A^a F2B^a 0.95 2.47 3.22(2) 135.9 1_454 yes
C28C^b H28B^b Cl1X^b 0.95 2.71 3.66(2) 175.9 2_666 yes
C28C^b H28B^b Cl2X^b 0.95 2.96 3.47(3) 114.6 2_666 yes
C35A^a H35A^a F6A 0.95 2.56 3.391(9) 146.5 2_566 yes
C36A^a H36A^a O7A 0.95 2.40 3.231(9) 146.2 1_545 yes
C42A H42A Cl3U^a 0.95 2.82 3.764(9) 173.3 . yes
O7B H7B N3B 0.84 1.87 2.613(8) 146.2 . yes
N4B H4B F5A 0.88 2.55 3.160(9) 126.8 1_655 yes
N4B H4B O4A 0.88 2.13 2.971(9) 160.9 1_655 yes
C1B H1BA Cl1S 0.95 2.96 3.614(8) 127.2 1_665 yes
C2B H2BA Cl1S 0.95 2.96 3.597(8) 125.6 1_665 yes
C18B H18B F8C^b 0.95 2.61 3.11(2) 112.9 2_766 yes
C18B H18B O5B 0.95 2.50 3.062(9) 117.6 . yes
C26B H26C Cl1T 0.95 2.89 3.838(6) 174.3 . yes
C28B H28C Cl3U^a 0.95 2.90 3.555(10) 126.7 2_766 yes
C34D^b H34D^b S3B 0.95 3.34 3.88(5) 117.8 . yes
C36D^b H36D^b F8B 0.95 2.55 3.44(2) 155.6 2_867 yes
C42B H42B S1A^a 0.95 2.84 3.75(2) 161.7 2_766 yes
C42B H42B S1C^b 0.95 2.82 3.76(2) 169.8 2_766 yes
C1S H1SA F3B^a 1.00 2.42 3.059(19) 121.4 1_445 yes
C1U^a H1UA^a Cl2S 1.00 2.97 3.94(3) 165.5 2_666 yes
C1V^a H1VA^a O7B 1.00 2.34 3.219(16) 146.0 2_776 yes
C1X^b H1XA^b O7B 1.00 1.89 2.63(3) 128.7 2_776 yes

_refine_diff_density_max         2.528
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.159

