# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_LAL
_database_code_depnum_ccdc_archive 'CCDC 2155931'
loop_
_audit_author_name
_audit_author_address
'Jian Yang'
;ecole centrale marseille
France
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H44 F9 La N10 O15 S3 [+solvent]'
_chemical_formula_weight         1419.03

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'

_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                   12.2691(12)
_cell_length_b                   12.5181(12)
_cell_length_c                   21.061(2)
_cell_angle_alpha                80.485(4)
_cell_angle_beta                 83.793(4)
_cell_angle_gamma                87.269(4)
_cell_volume                     3169.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(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            50582
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14497
_reflns_number_gt                12668
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0617P)²+5.0792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14497
_refine_ls_number_parameters     789
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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
La01 La 0.27334(2) 0.68314(2) 0.29498(2) 0.02296(6) Uani 1 1 d . U . . .
C1_1 C 0.7200(4) 0.6881(5) 0.1453(3) 0.082(2) Uani 1 1 d . U . . .
H1C_1 H 0.708993 0.639273 0.114812 0.122 Uiso 1 1 calc R U . . .
H1A_1 H 0.796318 0.710638 0.138874 0.122 Uiso 1 1 calc R U . . .
H1B_1 H 0.671005 0.752087 0.137820 0.122 Uiso 1 1 calc R U . . .
C2_1 C 0.6948(3) 0.6301(3) 0.2136(2) 0.0478(10) Uani 1 1 d . U . . .
H2_1 H 0.662564 0.683846 0.241153 0.057 Uiso 1 1 calc R U . . .
C3_1 C 0.7955(4) 0.5764(4) 0.2422(3) 0.0575(12) Uani 1 1 d . U . . .
H3C_1 H 0.836946 0.535950 0.210995 0.086 Uiso 1 1 calc R U . . .
H3A_1 H 0.773029 0.526581 0.281981 0.086 Uiso 1 1 calc R U . . .
H3B_1 H 0.841745 0.631909 0.252181 0.086 Uiso 1 1 calc R U . . .
N4_1 N 0.6134(2) 0.5467(2) 0.21443(16) 0.0350(7) Uani 1 1 d . U . . .
H4_1 H 0.635121 0.487726 0.198332 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.5103(3) 0.5556(3) 0.23792(16) 0.0270(6) Uani 1 1 d . U . . .
O6_1 O 0.47251(19) 0.63563(18) 0.26266(12) 0.0308(5) Uani 1 1 d . U . . .
C6_1 C 0.4340(3) 0.4659(3) 0.23560(16) 0.0267(6) Uani 1 1 d . U . . .
C7_1 C 0.4653(3) 0.3725(3) 0.20845(18) 0.0347(8) Uani 1 1 d . U . . .
H7_1 H 0.538363 0.362279 0.189854 0.042 Uiso 1 1 calc R U . . .
C8_1 C 0.3877(3) 0.2959(3) 0.2094(2) 0.0372(8) Uani 1 1 d . U . . .
H8_1 H 0.406755 0.232484 0.190834 0.045 Uiso 1 1 calc R U . . .
C9_1 C 0.2809(3) 0.3118(3) 0.23765(17) 0.0302(7) Uani 1 1 d . U . . .
C10_1 C 0.2573(3) 0.4077(2) 0.26450(15) 0.0255(6) Uani 1 1 d . U . . .
N11_1 N 0.3332(2) 0.4839(2) 0.26233(13) 0.0242(5) Uani 1 1 d . U . . .
C12_1 C 0.1954(3) 0.2357(3) 0.24147(18) 0.0355(8) Uani 1 1 d . U . . .
H12_1 H 0.210425 0.171437 0.223201 0.043 Uiso 1 1 calc R U . . .
C13_1 C 0.0943(3) 0.2537(3) 0.27048(18) 0.0336(7) Uani 1 1 d . U . . .
H13_1 H 0.038661 0.203291 0.270780 0.040 Uiso 1 1 calc R U . . .
C14_1 C 0.0689(3) 0.3480(3) 0.30103(16) 0.0282(7) Uani 1 1 d . U . . .
C15_1 C 0.1509(3) 0.4248(2) 0.29748(15) 0.0248(6) Uani 1 1 d . U . . .
C16_1 C -0.0313(3) 0.3657(3) 0.33743(18) 0.0322(7) Uani 1 1 d . U . . .
H16_1 H -0.089540 0.317437 0.339551 0.039 Uiso 1 1 calc R U . . .
C17_1 C -0.0452(3) 0.4527(3) 0.36995(17) 0.0313(7) Uani 1 1 d . U . . .
H17_1 H -0.111275 0.463384 0.396406 0.038 Uiso 1 1 calc R U . . .
C18_1 C 0.0408(3) 0.5257(3) 0.36319(16) 0.0264(6) Uani 1 1 d . U . . .
N19_1 N 0.1347(2) 0.5139(2) 0.32715(12) 0.0233(5) Uani 1 1 d . U . . .
C20_1 C 0.0357(3) 0.6215(3) 0.39832(16) 0.0267(6) Uani 1 1 d . U . . .
O21_1 O 0.11533(19) 0.68483(18) 0.38484(11) 0.0296(5) Uani 1 1 d . U . . .
N22_1 N -0.0513(2) 0.6279(2) 0.44051(14) 0.0309(6) Uani 1 1 d . U . . .
H22_1 H -0.104734 0.582535 0.442747 0.037 Uiso 1 1 calc R U . . .
C23_1 C -0.0597(3) 0.7035(3) 0.48058(17) 0.0298(7) Uani 1 1 d . U . . .
C24_1 C -0.1556(3) 0.7106(3) 0.52346(17) 0.0342(7) Uani 1 1 d . U . . .
H24_1 H -0.214896 0.664673 0.522982 0.041 Uiso 1 1 calc R U . . .
C25_1 C -0.1632(3) 0.7835(3) 0.56575(17) 0.0346(7) Uani 1 1 d . U . . .
H25_1 H -0.228784 0.788956 0.593657 0.041 Uiso 1 1 calc R U . . .
C26_1 C -0.0761(3) 0.8498(3) 0.56843(16) 0.0319(7) Uani 1 1 d . U . . .
H26_1 H -0.081442 0.899518 0.598280 0.038 Uiso 1 1 calc R U . . .
C27_1 C 0.0175(3) 0.8420(3) 0.52711(16) 0.0282(6) Uani 1 1 d . U . . .
N28_1 N 0.0219(2) 0.7714(2) 0.48341(13) 0.0278(6) Uani 1 1 d . U . . .
C29_1 C 0.1184(3) 0.9030(3) 0.52534(16) 0.0284(7) Uani 1 1 d . U . . .
C30_1 C 0.1339(3) 0.9621(3) 0.57419(18) 0.0394(8) Uani 1 1 d . U . . .
H30_1 H 0.079356 0.965714 0.609448 0.047 Uiso 1 1 calc R U . . .
C31_1 C 0.2327(4) 1.0158(3) 0.56938(19) 0.0422(9) Uani 1 1 d . U . . .
H31_1 H 0.246390 1.056596 0.601762 0.051 Uiso 1 1 calc R U . . .
C32_1 C 0.3098(3) 1.0092(3) 0.51759(18) 0.0357(8) Uani 1 1 d . U . . .
H32_1 H 0.377777 1.044305 0.513576 0.043 Uiso 1 1 calc R U . . .
C33_1 C 0.2845(3) 0.9490(3) 0.47099(16) 0.0290(7) Uani 1 1 d . U . . .
N34_1 N 0.1924(2) 0.8962(2) 0.47451(13) 0.0281(6) Uani 1 1 d . U . . .
N35_1 N 0.3585(2) 0.9519(2) 0.41430(14) 0.0319(6) Uani 1 1 d . U . . .
H35_1 H 0.405772 1.004392 0.406232 0.038 Uiso 1 1 calc R U . . .
C36_1 C 0.3638(3) 0.8823(3) 0.37131(17) 0.0305(7) Uani 1 1 d . U . . .
O37_1 O 0.3140(2) 0.79807(19) 0.37976(12) 0.0329(5) Uani 1 1 d . U . . .
C37_1 C 0.4342(3) 0.9150(3) 0.30818(18) 0.0332(7) Uani 1 1 d . U . . .
C38_1 C 0.5164(4) 0.9925(3) 0.2978(2) 0.0464(10) Uani 1 1 d . U . . .
H38_1 H 0.532471 1.028078 0.332057 0.056 Uiso 1 1 calc R U . . .
C39_1 C 0.5725(4) 1.0159(3) 0.2380(2) 0.0489(11) Uani 1 1 d . U . . .
H39_1 H 0.629059 1.067146 0.230397 0.059 Uiso 1 1 calc R U . . .
C40_1 C 0.5465(3) 0.9640(3) 0.18757(19) 0.0396(9) Uani 1 1 d . U . . .
C41_1 C 0.4627(3) 0.8870(3) 0.20263(17) 0.0314(7) Uani 1 1 d . U . . .
N42_1 N 0.4093(2) 0.8621(2) 0.26243(14) 0.0283(6) Uani 1 1 d . U . . .
C43_1 C 0.5998(3) 0.9861(3) 0.1227(2) 0.0451(10) Uani 1 1 d . U . . .
H43_1 H 0.657970 1.035463 0.113162 0.054 Uiso 1 1 calc R U . . .
C44_1 C 0.5683(3) 0.9378(3) 0.07528(19) 0.0394(8) Uani 1 1 d . U . . .
H44_1 H 0.605162 0.953201 0.032891 0.047 Uiso 1 1 calc R U . . .
C45_1 C 0.4803(3) 0.8637(3) 0.08776(18) 0.0334(7) Uani 1 1 d . U . . .
C46_1 C 0.4283(3) 0.8364(3) 0.15107(16) 0.0283(7) Uani 1 1 d . U . . .
N47_1 N 0.3443(2) 0.7674(2) 0.16673(13) 0.0256(5) Uani 1 1 d . U . . .
C48_1 C 0.3058(3) 0.7285(3) 0.11916(16) 0.0270(6) Uani 1 1 d . U . . .
C49_1 C 0.3509(3) 0.7518(3) 0.05401(17) 0.0361(8) Uani 1 1 d . U . . .
H49_1 H 0.320399 0.722886 0.021128 0.043 Uiso 1 1 calc R U . . .
C50_1 C 0.4396(3) 0.8172(3) 0.03925(18) 0.0371(8) Uani 1 1 d . U . . .
H50_1 H 0.473515 0.830980 -0.003901 0.045 Uiso 1 1 calc R U . . .
C51_1 C 0.2097(3) 0.6564(3) 0.14198(16) 0.0290(7) Uani 1 1 d . U . . .
O52_1 O 0.17883(19) 0.63671(18) 0.20061(11) 0.0279(5) Uani 1 1 d . U . . .
N53_1 N 0.1646(3) 0.6162(4) 0.09755(16) 0.0583(11) Uani 1 1 d . U . . .
H53_1 H 0.187668 0.638634 0.056691 0.070 Uiso 1 1 calc R U . . .
C54_1 C 0.0776(5) 0.5356(6) 0.1121(2) 0.090(2) Uani 1 1 d . U . . .
H54_1 H 0.055362 0.521770 0.159774 0.108 Uiso 1 1 calc R U . . .
C55_1 C 0.1228(7) 0.4306(6) 0.0898(5) 0.128(3) Uani 1 1 d . U . . .
H55A_1 H 0.117015 0.435377 0.043404 0.191 Uiso 1 1 calc R U . . .
H55B_1 H 0.080408 0.369571 0.113712 0.191 Uiso 1 1 calc R U . . .
H55C_1 H 0.199885 0.419407 0.098151 0.191 Uiso 1 1 calc R U . . .
C56_1 C -0.0183(5) 0.5796(7) 0.0775(4) 0.101(3) Uani 1 1 d . U . . .
H56A_1 H 0.007369 0.619096 0.034804 0.152 Uiso 1 1 calc R U . . .
H56B_1 H -0.061903 0.628947 0.102583 0.152 Uiso 1 1 calc R U . . .
H56C_1 H -0.063671 0.519821 0.072468 0.152 Uiso 1 1 calc R U . . .
O57_1 O 0.3439(2) 0.5573(2) 0.39257(13) 0.0394(6) Uani 1 1 d D U . . .
H57_1 H 0.367(3) 0.4936(19) 0.390(2) 0.039(12) Uiso 1 1 d D . . . .
C58_1 C 0.3323(8) 0.5637(6) 0.4598(3) 0.105(3) Uani 1 1 d . U . . .
H58A_1 H 0.389942 0.608461 0.469334 0.157 Uiso 1 1 calc R U . . .
H58B_1 H 0.338550 0.490732 0.484853 0.157 Uiso 1 1 calc R U . . .
H58C_1 H 0.260260 0.596279 0.471644 0.157 Uiso 1 1 calc R U . . .
C1_2 C 0.8422(4) 0.2052(4) 0.1480(3) 0.0558(12) Uani 1 1 d . U . . .
F1_2 F 0.9404(2) 0.2430(3) 0.14832(18) 0.0760(10) Uani 1 1 d . U . . .
S1_2 S 0.74966(7) 0.30830(7) 0.10807(4) 0.02949(17) Uani 1 1 d . U . . .
O1_2 O 0.7427(3) 0.3894(2) 0.14937(16) 0.0520(8) Uani 1 1 d . U . . .
F2_2 F 0.8530(3) 0.1200(3) 0.1186(3) 0.1087(15) Uani 1 1 d . U . . .
O2_2 O 0.8067(3) 0.3408(3) 0.04501(14) 0.0544(8) Uani 1 1 d . U . . .
F3_2 F 0.8025(3) 0.1729(3) 0.20890(19) 0.0989(13) Uani 1 1 d . U . . .
O3_2 O 0.6497(2) 0.2518(2) 0.10899(15) 0.0446(7) Uani 1 1 d . U . . .
C1_3 C 0.6193(4) 0.2993(5) 0.3707(3) 0.0809(19) Uani 1 1 d . U . . .
S1_3 S 0.48723(8) 0.26206(7) 0.41312(5) 0.0368(2) Uani 1 1 d . U . . .
F1_3 F 0.7003(3) 0.2538(4) 0.3992(3) 0.141(2) Uani 1 1 d . U . . .
O2_3 O 0.4115(3) 0.3387(3) 0.3821(2) 0.0676(10) Uani 1 1 d . U . . .
F2_3 F 0.6281(3) 0.2896(5) 0.3116(2) 0.142(2) Uani 1 1 d . U . . .
O3_3 O 0.4764(3) 0.1543(3) 0.4047(2) 0.0722(11) Uani 1 1 d . U . . .
F3_3 F 0.6304(4) 0.4080(4) 0.3684(4) 0.164(3) Uani 1 1 d . U . . .
O1_3 O 0.5008(4) 0.2764(5) 0.4771(2) 0.1093(18) Uani 1 1 d . U . . .
C1_4 C -0.0568(4) 0.8779(4) 0.2608(3) 0.0622(13) Uani 1 1 d . U . . .
F1_4 F -0.0761(3) 0.7919(3) 0.3050(2) 0.1141(17) Uani 1 1 d . U . . .
S1_4 S 0.07555(7) 0.93359(6) 0.26615(4) 0.03084(18) Uani 1 1 d . U . . .
O1_4 O 0.1513(2) 0.8441(2) 0.25866(14) 0.0416(6) Uani 1 1 d . U . . .
F2_4 F -0.0617(4) 0.8508(3) 0.2039(2) 0.1091(15) Uani 1 1 d . U . . .
O2_4 O 0.0827(3) 1.0221(2) 0.21351(16) 0.0507(7) Uani 1 1 d . U . . .
F3_4 F -0.1371(3) 0.9512(4) 0.2703(2) 0.1017(14) Uani 1 1 d . U . . .
O3_4 O 0.0670(3) 0.9631(3) 0.32920(17) 0.0657(10) Uani 1 1 d . U . . .
C1_5 C 0.3526(8) 0.2813(10) 0.6233(5) 0.147(4) Uani 1 1 d . U . . .
H1A_5 H 0.354554 0.346894 0.590669 0.220 Uiso 1 1 calc R U . . .
H1B_5 H 0.390230 0.293651 0.660078 0.220 Uiso 1 1 calc R U . . .
H1C_5 H 0.276134 0.263477 0.638232 0.220 Uiso 1 1 calc R U . . .
O2_5 O 0.4072(6) 0.1917(5) 0.5951(3) 0.122(2) Uani 1 1 d . U . . .
H2_5 H 0.438249 0.215340 0.558294 0.184 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
La01 O1_4 2.517(3) . ?
La01 O6_1 2.535(2) . ?
La01 O21_1 2.560(2) . ?
La01 O52_1 2.565(2) . ?
La01 O37_1 2.572(2) . ?
La01 O57_1 2.577(3) . ?
La01 N19_1 2.731(3) . ?
La01 N11_1 2.741(3) . ?
La01 N47_1 2.793(3) . ?
La01 N42_1 2.806(3) . ?
C1_1 C2_1 1.507(7) . ?
C1_1 H1C_1 0.9800 . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C2_1 N4_1 1.476(4) . ?
C2_1 C3_1 1.513(7) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
N4_1 C5_1 1.315(4) . ?
N4_1 H4_1 0.8800 . ?
C5_1 O6_1 1.252(4) . ?
C5_1 C6_1 1.505(4) . ?
C6_1 N11_1 1.328(4) . ?
C6_1 C7_1 1.405(4) . ?
C7_1 C8_1 1.380(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.399(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.414(4) . ?
C9_1 C12_1 1.437(5) . ?
C10_1 N11_1 1.357(4) . ?
C10_1 C15_1 1.435(5) . ?
C12_1 C13_1 1.348(5) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.441(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C16_1 1.406(5) . ?
C14_1 C15_1 1.411(4) . ?
C15_1 N19_1 1.362(4) . ?
C16_1 C17_1 1.374(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.408(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 N19_1 1.326(4) . ?
C18_1 C20_1 1.505(4) . ?
C20_1 O21_1 1.266(4) . ?
C20_1 N22_1 1.322(4) . ?
N22_1 C23_1 1.362(4) . ?
N22_1 H22_1 0.8800 . ?
C23_1 N28_1 1.356(4) . ?
C23_1 C24_1 1.413(5) . ?
C24_1 C25_1 1.370(5) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.396(5) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.374(5) . ?
C26_1 H26_1 0.9500 . ?
C27_1 N28_1 1.373(4) . ?
C27_1 C29_1 1.479(5) . ?
C29_1 N34_1 1.338(4) . ?
C29_1 C30_1 1.396(5) . ?
C30_1 C31_1 1.400(6) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.375(5) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.400(5) . ?
C32_1 H32_1 0.9500 . ?
C33_1 N34_1 1.326(4) . ?
C33_1 N35_1 1.416(4) . ?
N35_1 C36_1 1.352(4) . ?
N35_1 H35_1 0.8800 . ?
C36_1 O37_1 1.221(4) . ?
C36_1 C37_1 1.512(5) . ?
C37_1 N42_1 1.325(4) . ?
C37_1 C38_1 1.407(5) . ?
C38_1 C39_1 1.363(6) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.405(5) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.417(4) . ?
C40_1 C43_1 1.438(5) . ?
C41_1 N42_1 1.351(4) . ?
C41_1 C46_1 1.453(5) . ?
C43_1 C44_1 1.348(6) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.432(5) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C50_1 1.403(5) . ?
C45_1 C46_1 1.410(5) . ?
C46_1 N47_1 1.354(4) . ?
N47_1 C48_1 1.322(4) . ?
C48_1 C49_1 1.412(5) . ?
C48_1 C51_1 1.507(4) . ?
C49_1 C50_1 1.370(5) . ?
C49_1 H49_1 0.9500 . ?
C50_1 H50_1 0.9500 . ?
C51_1 O52_1 1.239(4) . ?
C51_1 N53_1 1.315(5) . ?
N53_1 C54_1 1.477(5) . ?
N53_1 H53_1 0.8800 . ?
C54_1 C56_1 1.486(10) . ?
C54_1 C55_1 1.528(11) . ?
C54_1 H54_1 1.0000 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 H56A_1 0.9800 . ?
C56_1 H56B_1 0.9800 . ?
C56_1 H56C_1 0.9800 . ?
O57_1 C58_1 1.424(7) . ?
O57_1 H57_1 0.839(19) . ?
C58_1 H58A_1 0.9800 . ?
C58_1 H58B_1 0.9800 . ?
C58_1 H58C_1 0.9800 . ?
C1_2 F2_2 1.314(6) . ?
C1_2 F1_2 1.316(5) . ?
C1_2 F3_2 1.327(6) . ?
C1_2 S1_2 1.835(5) . ?
S1_2 O1_2 1.436(3) . ?
S1_2 O2_2 1.438(3) . ?
S1_2 O3_2 1.441(3) . ?
C1_3 F2_3 1.263(9) . ?
C1_3 F1_3 1.278(6) . ?
C1_3 F3_3 1.367(8) . ?
C1_3 S1_3 1.807(5) . ?
S1_3 O3_3 1.404(3) . ?
S1_3 O1_3 1.417(4) . ?
S1_3 O2_3 1.432(4) . ?
C1_4 F2_4 1.307(7) . ?
C1_4 F1_4 1.315(5) . ?
C1_4 F3_4 1.336(7) . ?
C1_4 S1_4 1.819(5) . ?
S1_4 O3_4 1.428(3) . ?
S1_4 O2_4 1.430(3) . ?
S1_4 O1_4 1.439(3) . ?
C1_5 O2_5 1.456(10) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
O2_5 H2_5 0.8400 . ?

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
O1_4 La01 O6_1 132.40(9) . . ?
O1_4 La01 O21_1 73.87(8) . . ?
O6_1 La01 O21_1 148.39(8) . . ?
O1_4 La01 O52_1 73.40(8) . . ?
O6_1 La01 O52_1 101.97(8) . . ?
O21_1 La01 O52_1 103.05(7) . . ?
O1_4 La01 O37_1 82.78(9) . . ?
O6_1 La01 O37_1 95.29(8) . . ?
O21_1 La01 O37_1 67.75(7) . . ?
O52_1 La01 O37_1 156.12(8) . . ?
O1_4 La01 O57_1 145.85(9) . . ?
O6_1 La01 O57_1 73.08(9) . . ?
O21_1 La01 O57_1 76.11(9) . . ?
O52_1 La01 O57_1 129.84(8) . . ?
O37_1 La01 O57_1 71.00(8) . . ?
O1_4 La01 N19_1 104.56(9) . . ?
O6_1 La01 N19_1 116.42(7) . . ?
O21_1 La01 N19_1 59.23(7) . . ?
O52_1 La01 N19_1 65.25(7) . . ?
O37_1 La01 N19_1 120.92(7) . . ?
O57_1 La01 N19_1 72.75(8) . . ?
O1_4 La01 N11_1 139.06(9) . . ?
O6_1 La01 N11_1 59.31(7) . . ?
O21_1 La01 N11_1 115.62(7) . . ?
O52_1 La01 N11_1 65.67(8) . . ?
O37_1 La01 N11_1 138.16(8) . . ?
O57_1 La01 N11_1 69.93(8) . . ?
N19_1 La01 N11_1 59.16(8) . . ?
O1_4 La01 N47_1 71.52(8) . . ?
O6_1 La01 N47_1 66.65(8) . . ?
O21_1 La01 N47_1 144.30(8) . . ?
O52_1 La01 N47_1 58.63(7) . . ?
O37_1 La01 N47_1 115.52(7) . . ?
O57_1 La01 N47_1 139.56(9) . . ?
N19_1 La01 N47_1 122.44(7) . . ?
N11_1 La01 N47_1 86.14(8) . . ?
O1_4 La01 N42_1 73.52(9) . . ?
O6_1 La01 N42_1 65.62(8) . . ?
O21_1 La01 N42_1 119.20(7) . . ?
O52_1 La01 N42_1 114.52(8) . . ?
O37_1 La01 N42_1 58.39(8) . . ?
O57_1 La01 N42_1 108.39(9) . . ?
N19_1 La01 N42_1 177.95(8) . . ?
N11_1 La01 N42_1 122.76(8) . . ?
N47_1 La01 N42_1 57.85(8) . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
H1C_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1C_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N4_1 C2_1 C1_1 109.3(4) . . ?
N4_1 C2_1 C3_1 108.8(3) . . ?
C1_1 C2_1 C3_1 112.7(4) . . ?
N4_1 C2_1 H2_1 108.7 . . ?
C1_1 C2_1 H2_1 108.7 . . ?
C3_1 C2_1 H2_1 108.7 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
H3C_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3C_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C5_1 N4_1 C2_1 123.6(3) . . ?
C5_1 N4_1 H4_1 118.2 . . ?
C2_1 N4_1 H4_1 118.2 . . ?
O6_1 C5_1 N4_1 122.7(3) . . ?
O6_1 C5_1 C6_1 118.2(3) . . ?
N4_1 C5_1 C6_1 119.1(3) . . ?
C5_1 O6_1 La01 127.8(2) . . ?
N11_1 C6_1 C7_1 123.1(3) . . ?
N11_1 C6_1 C5_1 112.9(3) . . ?
C7_1 C6_1 C5_1 124.1(3) . . ?
C8_1 C7_1 C6_1 118.6(3) . . ?
C8_1 C7_1 H7_1 120.7 . . ?
C6_1 C7_1 H7_1 120.7 . . ?
C7_1 C8_1 C9_1 119.9(3) . . ?
C7_1 C8_1 H8_1 120.1 . . ?
C9_1 C8_1 H8_1 120.1 . . ?
C8_1 C9_1 C10_1 117.5(3) . . ?
C8_1 C9_1 C12_1 123.6(3) . . ?
C10_1 C9_1 C12_1 118.9(3) . . ?
N11_1 C10_1 C9_1 122.4(3) . . ?
N11_1 C10_1 C15_1 117.8(3) . . ?
C9_1 C10_1 C15_1 119.7(3) . . ?
C6_1 N11_1 C10_1 118.5(3) . . ?
C6_1 N11_1 La01 120.06(19) . . ?
C10_1 N11_1 La01 120.8(2) . . ?
C13_1 C12_1 C9_1 121.3(3) . . ?
C13_1 C12_1 H12_1 119.3 . . ?
C9_1 C12_1 H12_1 119.3 . . ?
C12_1 C13_1 C14_1 121.2(3) . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C16_1 C14_1 C15_1 117.5(3) . . ?
C16_1 C14_1 C13_1 123.8(3) . . ?
C15_1 C14_1 C13_1 118.7(3) . . ?
N19_1 C15_1 C14_1 122.2(3) . . ?
N19_1 C15_1 C10_1 117.7(3) . . ?
C14_1 C15_1 C10_1 120.1(3) . . ?
C17_1 C16_1 C14_1 120.1(3) . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C14_1 C16_1 H16_1 120.0 . . ?
C16_1 C17_1 C18_1 118.5(3) . . ?
C16_1 C17_1 H17_1 120.7 . . ?
C18_1 C17_1 H17_1 120.7 . . ?
N19_1 C18_1 C17_1 122.9(3) . . ?
N19_1 C18_1 C20_1 114.1(3) . . ?
C17_1 C18_1 C20_1 122.9(3) . . ?
C18_1 N19_1 C15_1 118.7(3) . . ?
C18_1 N19_1 La01 119.67(19) . . ?
C15_1 N19_1 La01 120.6(2) . . ?
O21_1 C20_1 N22_1 128.0(3) . . ?
O21_1 C20_1 C18_1 116.7(3) . . ?
N22_1 C20_1 C18_1 115.4(3) . . ?
C20_1 O21_1 La01 127.6(2) . . ?
C20_1 N22_1 C23_1 121.1(3) . . ?
C20_1 N22_1 H22_1 119.5 . . ?
C23_1 N22_1 H22_1 119.5 . . ?
N28_1 C23_1 N22_1 123.2(3) . . ?
N28_1 C23_1 C24_1 117.2(3) . . ?
N22_1 C23_1 C24_1 119.6(3) . . ?
C25_1 C24_1 C23_1 120.1(3) . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C24_1 C25_1 C26_1 121.0(3) . . ?
C24_1 C25_1 H25_1 119.5 . . ?
C26_1 C25_1 H25_1 119.5 . . ?
C27_1 C26_1 C25_1 118.8(3) . . ?
C27_1 C26_1 H26_1 120.6 . . ?
C25_1 C26_1 H26_1 120.6 . . ?
N28_1 C27_1 C26_1 119.3(3) . . ?
N28_1 C27_1 C29_1 115.0(3) . . ?
C26_1 C27_1 C29_1 125.7(3) . . ?
C23_1 N28_1 C27_1 123.6(3) . . ?
N34_1 C29_1 C30_1 123.4(3) . . ?
N34_1 C29_1 C27_1 115.2(3) . . ?
C30_1 C29_1 C27_1 121.4(3) . . ?
C29_1 C30_1 C31_1 117.6(3) . . ?
C29_1 C30_1 H30_1 121.2 . . ?
C31_1 C30_1 H30_1 121.2 . . ?
C32_1 C31_1 C30_1 119.7(3) . . ?
C32_1 C31_1 H31_1 120.1 . . ?
C30_1 C31_1 H31_1 120.1 . . ?
C31_1 C32_1 C33_1 117.6(3) . . ?
C31_1 C32_1 H32_1 121.2 . . ?
C33_1 C32_1 H32_1 121.2 . . ?
N34_1 C33_1 C32_1 124.2(3) . . ?
N34_1 C33_1 N35_1 118.1(3) . . ?
C32_1 C33_1 N35_1 117.5(3) . . ?
C33_1 N34_1 C29_1 117.5(3) . . ?
C36_1 N35_1 C33_1 126.5(3) . . ?
C36_1 N35_1 H35_1 116.7 . . ?
C33_1 N35_1 H35_1 116.7 . . ?
O37_1 C36_1 N35_1 124.5(3) . . ?
O37_1 C36_1 C37_1 119.3(3) . . ?
N35_1 C36_1 C37_1 116.2(3) . . ?
C36_1 O37_1 La01 128.3(2) . . ?
N42_1 C37_1 C38_1 123.0(3) . . ?
N42_1 C37_1 C36_1 111.9(3) . . ?
C38_1 C37_1 C36_1 125.2(3) . . ?
C39_1 C38_1 C37_1 119.1(3) . . ?
C39_1 C38_1 H38_1 120.4 . . ?
C37_1 C38_1 H38_1 120.4 . . ?
C38_1 C39_1 C40_1 119.8(3) . . ?
C38_1 C39_1 H39_1 120.1 . . ?
C40_1 C39_1 H39_1 120.1 . . ?
C39_1 C40_1 C41_1 117.1(3) . . ?
C39_1 C40_1 C43_1 123.2(3) . . ?
C41_1 C40_1 C43_1 119.7(3) . . ?
N42_1 C41_1 C40_1 122.9(3) . . ?
N42_1 C41_1 C46_1 118.0(3) . . ?
C40_1 C41_1 C46_1 119.0(3) . . ?
C37_1 N42_1 C41_1 118.1(3) . . ?
C37_1 N42_1 La01 119.9(2) . . ?
C41_1 N42_1 La01 121.4(2) . . ?
C44_1 C43_1 C40_1 121.0(3) . . ?
C44_1 C43_1 H43_1 119.5 . . ?
C40_1 C43_1 H43_1 119.5 . . ?
C43_1 C44_1 C45_1 121.0(3) . . ?
C43_1 C44_1 H44_1 119.5 . . ?
C45_1 C44_1 H44_1 119.5 . . ?
C50_1 C45_1 C46_1 116.8(3) . . ?
C50_1 C45_1 C44_1 123.2(3) . . ?
C46_1 C45_1 C44_1 120.0(3) . . ?
N47_1 C46_1 C45_1 123.6(3) . . ?
N47_1 C46_1 C41_1 117.2(3) . . ?
C45_1 C46_1 C41_1 119.2(3) . . ?
C48_1 N47_1 C46_1 117.7(3) . . ?
C48_1 N47_1 La01 119.6(2) . . ?
C46_1 N47_1 La01 122.1(2) . . ?
N47_1 C48_1 C49_1 123.3(3) . . ?
N47_1 C48_1 C51_1 112.9(3) . . ?
C49_1 C48_1 C51_1 123.8(3) . . ?
C50_1 C49_1 C48_1 118.5(3) . . ?
C50_1 C49_1 H49_1 120.7 . . ?
C48_1 C49_1 H49_1 120.7 . . ?
C49_1 C50_1 C45_1 120.1(3) . . ?
C49_1 C50_1 H50_1 119.9 . . ?
C45_1 C50_1 H50_1 119.9 . . ?
O52_1 C51_1 N53_1 123.8(3) . . ?
O52_1 C51_1 C48_1 119.2(3) . . ?
N53_1 C51_1 C48_1 117.0(3) . . ?
C51_1 O52_1 La01 128.1(2) . . ?
C51_1 N53_1 C54_1 123.9(3) . . ?
C51_1 N53_1 H53_1 118.0 . . ?
C54_1 N53_1 H53_1 118.0 . . ?
N53_1 C54_1 C56_1 108.6(6) . . ?
N53_1 C54_1 C55_1 108.5(6) . . ?
C56_1 C54_1 C55_1 111.1(5) . . ?
N53_1 C54_1 H54_1 109.6 . . ?
C56_1 C54_1 H54_1 109.6 . . ?
C55_1 C54_1 H54_1 109.6 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C54_1 C56_1 H56A_1 109.5 . . ?
C54_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
C54_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C58_1 O57_1 La01 131.6(3) . . ?
C58_1 O57_1 H57_1 105(3) . . ?
La01 O57_1 H57_1 122(3) . . ?
O57_1 C58_1 H58A_1 109.5 . . ?
O57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
O57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
F2_2 C1_2 F1_2 108.1(4) . . ?
F2_2 C1_2 F3_2 108.0(4) . . ?
F1_2 C1_2 F3_2 107.9(4) . . ?
F2_2 C1_2 S1_2 110.9(4) . . ?
F1_2 C1_2 S1_2 111.6(3) . . ?
F3_2 C1_2 S1_2 110.2(4) . . ?
O1_2 S1_2 O2_2 114.5(2) . . ?
O1_2 S1_2 O3_2 114.76(18) . . ?
O2_2 S1_2 O3_2 115.30(18) . . ?
O1_2 S1_2 C1_2 102.3(2) . . ?
O2_2 S1_2 C1_2 103.7(2) . . ?
O3_2 S1_2 C1_2 103.93(19) . . ?
F2_3 C1_3 F1_3 111.9(6) . . ?
F2_3 C1_3 F3_3 102.8(5) . . ?
F1_3 C1_3 F3_3 105.4(6) . . ?
F2_3 C1_3 S1_3 113.7(5) . . ?
F1_3 C1_3 S1_3 113.6(4) . . ?
F3_3 C1_3 S1_3 108.4(5) . . ?
O3_3 S1_3 O1_3 115.1(3) . . ?
O3_3 S1_3 O2_3 115.2(3) . . ?
O1_3 S1_3 O2_3 113.7(3) . . ?
O3_3 S1_3 C1_3 104.3(3) . . ?
O1_3 S1_3 C1_3 102.1(3) . . ?
O2_3 S1_3 C1_3 104.3(2) . . ?
F2_4 C1_4 F1_4 108.5(5) . . ?
F2_4 C1_4 F3_4 108.2(4) . . ?
F1_4 C1_4 F3_4 107.5(5) . . ?
F2_4 C1_4 S1_4 111.0(4) . . ?
F1_4 C1_4 S1_4 111.5(3) . . ?
F3_4 C1_4 S1_4 110.2(4) . . ?
O3_4 S1_4 O2_4 115.4(2) . . ?
O3_4 S1_4 O1_4 113.48(19) . . ?
O2_4 S1_4 O1_4 115.21(18) . . ?
O3_4 S1_4 C1_4 104.6(3) . . ?
O2_4 S1_4 C1_4 102.8(2) . . ?
O1_4 S1_4 C1_4 103.2(2) . . ?
S1_4 O1_4 La01 156.45(18) . . ?
O2_5 C1_5 H1A_5 109.5 . . ?
O2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
O2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_5 O2_5 H2_5 109.5 . . ?

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.098




####################################################################### 
# 
# 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_jc125-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2155934'
loop_
_audit_author_name
_audit_author_address
'Jian Yang'
;ecole centrale marseille
France
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H56 Cl3 Cu Eu N10 O20'
_chemical_formula_weight         1462.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   32.0987(4)
_cell_length_b                   19.3371(3)
_cell_length_c                   18.1716(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11279.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    12079
_cell_measurement_theta_min      2.7310
_cell_measurement_theta_max      76.7450

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             5928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    10.406
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.704
_oxdiff_exptl_absorpt_empirical_full_max 1.446
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12795
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.611
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             4461
_reflns_number_gt                4380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     0.788
_reflns_Friedel_fraction_full    0.788

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+53.1552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.149(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4461
_refine_ls_number_parameters     405
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.000000 0.500000 0.00995(2) 0.01417(12) Uani 1 2 d S T P . .
C1 C 0.0109(3) 0.7592(4) -0.0727(4) 0.0435(16) Uani 1 1 d . . . . .
H1A H -0.007965 0.727770 -0.097644 0.052 Uiso 1 1 calc R U . . .
H1B H 0.037240 0.759968 -0.098957 0.052 Uiso 1 1 calc R U . . .
Cu1 Cu 0.000000 0.500000 0.20661(6) 0.0188(3) Uani 1 2 d S T P . .
Cl1 Cl -0.04408(4) 0.67647(7) 0.23085(8) 0.0281(3) Uani 1 1 d . . . . .
O1 O 0.04463(10) 0.57749(18) -0.0699(2) 0.0212(7) Uani 1 1 d . . . . .
O2 O -0.00566(11) 0.6163(2) 0.0523(2) 0.0224(8) Uani 1 1 d D . . . .
H2B H -0.021(2) 0.624(4) 0.085(4) 0.04(2) Uiso 1 1 d D . . . .
H2A H -0.002(2) 0.656(2) 0.027(4) 0.05(2) Uiso 1 1 d D . . . .
O3 O -0.00701(12) 0.6351(2) 0.2361(3) 0.0374(10) Uani 1 1 d . . . . .
O4 O -0.06276(13) 0.6620(3) 0.1591(2) 0.0408(11) Uani 1 1 d . . . . .
O5 O -0.07350(14) 0.6572(3) 0.2865(3) 0.0444(11) Uani 1 1 d . . . . .
O6 O -0.03378(19) 0.7473(2) 0.2359(3) 0.0517(14) Uani 1 1 d . . . . .
O23 O -0.03978(11) 0.49376(18) 0.1297(2) 0.0207(8) Uani 1 1 d . . . . .
N2 N -0.09975(15) 0.4931(2) 0.2043(3) 0.0222(10) Uani 1 1 d . . . . .
H2 H -0.126519 0.492843 0.202192 0.027 Uiso 1 1 calc R U . . .
N3 N 0.06103(14) 0.6025(3) -0.1886(3) 0.0305(10) Uani 1 1 d . . . . .
H3 H 0.050986 0.607961 -0.233285 0.037 Uiso 1 1 d R U . . .
N24 N -0.03473(13) 0.5660(2) -0.1002(2) 0.0196(8) Uani 1 1 d . . . . .
N25 N -0.08150(12) 0.5278(2) 0.0160(2) 0.0196(8) Uani 1 1 d . . . . .
N26 N -0.04008(15) 0.4938(2) 0.2839(3) 0.0218(9) Uani 1 1 d . . . . .
C C -0.14548(16) 0.5537(3) -0.0496(3) 0.0224(10) Uani 1 1 d . . . . .
C1A C -0.10170(15) 0.5484(3) -0.0454(3) 0.0196(10) Uani 1 1 d . . . . .
C20 C -0.10733(17) 0.4774(3) 0.3343(3) 0.0292(12) Uani 1 1 d . . . . .
H20 H -0.135809 0.470730 0.328099 0.035 Uiso 1 1 calc R U . . .
C1C C -0.07710(16) 0.5682(2) -0.1077(3) 0.0213(10) Uani 1 1 d . . . . .
C1D C 0.11765(19) 0.6790(4) -0.1503(4) 0.0396(14) Uani 1 1 d . . . . .
H1DA H 0.109051 0.713378 -0.185232 0.059 Uiso 1 1 calc R U . . .
H1DB H 0.147244 0.681853 -0.143211 0.059 Uiso 1 1 calc R U . . .
H1DC H 0.103788 0.686933 -0.104212 0.059 Uiso 1 1 calc R U . . .
C1E C 0.03443(16) 0.5903(3) -0.1352(3) 0.0221(10) Uani 1 1 d . . . . .
C1F C 0.10645(17) 0.6081(3) -0.1787(4) 0.0340(13) Uani 1 1 d . . . . .
H1F H 0.115278 0.573657 -0.142388 0.041 Uiso 1 1 calc R U . . .
C1G C -0.09004(18) 0.4778(4) 0.4041(3) 0.0315(12) Uani 1 1 d . . . . .
H1G H -0.107010 0.470721 0.444863 0.038 Uiso 1 1 calc R U . . .
C1H C -0.0474(2) 0.4888(3) 0.4139(3) 0.0320(13) Uani 1 1 d . . . . .
H1H H -0.035715 0.491248 0.460677 0.038 Uiso 1 1 calc R U . . .
C1I C 0.1273(2) 0.5915(4) -0.2518(4) 0.0507(18) Uani 1 1 d . . . . .
H1IA H 0.117375 0.547789 -0.269559 0.076 Uiso 1 1 calc R U . . .
H1IB H 0.156937 0.589346 -0.244999 0.076 Uiso 1 1 calc R U . . .
H1IC H 0.120770 0.627006 -0.286893 0.076 Uiso 1 1 calc R U . . .
C6 C -0.08144(17) 0.4871(3) 0.2729(3) 0.0216(10) Uani 1 1 d . . . . .
C8 C -0.16445(17) 0.5756(3) -0.1169(3) 0.0271(11) Uani 1 1 d . . . . .
H8 H -0.193336 0.577800 -0.120054 0.033 Uiso 1 1 calc R U . . .
C10 C -0.01162(17) 0.5903(3) -0.1545(3) 0.0215(10) Uani 1 1 d . . . . .
O10 O 0.0169(2) 0.7388(3) 0.0034(3) 0.0543(14) Uani 1 1 d . . . . .
C11 C -0.07043(17) 0.6150(3) -0.2298(3) 0.0274(11) Uani 1 1 d . . . . .
H11 H -0.081992 0.629880 -0.273954 0.033 Uiso 1 1 calc R U . . .
C12 C -0.10415(16) 0.5161(3) 0.0758(3) 0.0208(10) Uani 1 1 d . . . . .
C13 C -0.02826(17) 0.6162(3) -0.2207(3) 0.0259(11) Uani 1 1 d . . . . .
H13 H -0.010941 0.633749 -0.257204 0.031 Uiso 1 1 calc R U . . .
C14 C -0.16839(15) 0.5387(3) 0.0143(3) 0.0267(11) Uani 1 1 d . . . . .
H14 H -0.197331 0.540917 0.013737 0.032 Uiso 1 1 calc R U . . .
C15 C -0.09655(16) 0.5916(3) -0.1730(3) 0.0245(11) Uani 1 1 d . . . . .
C16 C -0.14782(16) 0.5209(3) 0.0772(3) 0.0246(10) Uani 1 1 d . . . . .
H16 H -0.162480 0.512087 0.120318 0.030 Uiso 1 1 calc R U . . .
C17 C -0.14120(17) 0.5930(3) -0.1761(3) 0.0275(11) Uani 1 1 d . . . . .
H17 H -0.154350 0.606235 -0.219503 0.033 Uiso 1 1 calc R U . . .
C18 C -0.07959(16) 0.4989(2) 0.1433(3) 0.0188(10) Uani 1 1 d . . . . .
C19 C -0.02305(19) 0.4960(3) 0.3513(3) 0.0247(12) Uani 1 1 d . . . . .
Cl22 Cl 0.000000 0.000000 0.13045(12) 0.0364(5) Uani 1 2 d S T P . .
O20 O -0.02124(18) 0.0474(3) 0.0843(4) 0.0660(16) Uani 1 1 d . . . . .
O21 O 0.0303(2) 0.0330(6) 0.1743(5) 0.106(3) Uani 1 1 d . . . . .
C1K C -0.0077(2) 0.8313(4) -0.0675(4) 0.0441(15) Uani 1 1 d . . . . .
H1KA H -0.025011 0.841493 -0.109849 0.053 Uiso 1 1 calc R U . . .
H1KB H 0.013926 0.866180 -0.063516 0.053 Uiso 1 1 calc R U . . .
C1M C -0.0336(3) 0.8274(4) 0.0028(5) 0.0542(18) Uani 1 1 d . . . . .
H1MA H -0.039533 0.872866 0.022601 0.065 Uiso 1 1 calc R U . . .
H1MB H -0.059427 0.802377 -0.004756 0.065 Uiso 1 1 calc R U . . .
C1N C -0.0034(3) 0.7872(5) 0.0513(5) 0.059(2) Uani 1 1 d . . . . .
H1NA H 0.016820 0.818156 0.073567 0.071 Uiso 1 1 calc R U . . .
H1NB H -0.018236 0.763188 0.090152 0.071 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 O2 2.384(4) 2_565 ?
Eu1 O2 2.384(4) . ?
Eu1 O23 2.525(4) . ?
Eu1 O23 2.525(4) 2_565 ?
Eu1 O1 2.531(3) 2_565 ?
Eu1 O1 2.531(3) . ?
Eu1 N24 2.623(4) 2_565 ?
Eu1 N24 2.623(4) . ?
Eu1 N25 2.673(4) 2_565 ?
Eu1 N25 2.673(4) . ?
Eu1 Cu1 3.5737(11) . ?
C1 O10 1.450(10) . ?
C1 C1K 1.520(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
Cu1 O23 1.897(4) 2_565 ?
Cu1 O23 1.897(4) . ?
Cu1 N26 1.908(5) . ?
Cu1 N26 1.908(5) 2_565 ?
Cl1 O6 1.411(5) . ?
Cl1 O5 1.433(5) . ?
Cl1 O3 1.437(4) . ?
Cl1 O4 1.462(4) . ?
O1 C1E 1.254(6) . ?
O2 H2B 0.79(7) . ?
O2 H2A 0.90(2) . ?
O23 C18 1.305(7) . ?
N2 C18 1.289(8) . ?
N2 C6 1.384(8) . ?
N2 H2 0.8600 . ?
N3 C1E 1.314(7) . ?
N3 C1F 1.473(7) . ?
N3 H3 0.8800 . ?
N24 C10 1.321(7) . ?
N24 C1C 1.367(7) . ?
N25 C12 1.326(7) . ?
N25 C1A 1.352(6) . ?
N26 C19 1.343(8) . ?
N26 C6 1.349(7) . ?
C C14 1.405(8) . ?
C C1A 1.411(7) . ?
C C8 1.430(7) . ?
C1A C1C 1.431(8) . ?
C20 C1G 1.385(9) . ?
C20 C6 1.403(8) . ?
C20 H20 0.9300 . ?
C1C C15 1.415(7) . ?
C1D C1F 1.509(10) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1E C10 1.519(7) . ?
C1F C1I 1.521(9) . ?
C1F H1F 0.9800 . ?
C1G C1H 1.398(9) . ?
C1G H1G 0.9300 . ?
C1H C19 1.386(9) . ?
C1H H1H 0.9300 . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C8 C17 1.352(9) . ?
C8 H8 0.9300 . ?
C10 C13 1.407(7) . ?
O10 C1N 1.435(11) . ?
C11 C13 1.364(8) . ?
C11 C15 1.405(8) . ?
C11 H11 0.9300 . ?
C12 C16 1.405(7) . ?
C12 C18 1.495(8) . ?
C13 H13 0.9300 . ?
C14 C16 1.364(8) . ?
C14 H14 0.9300 . ?
C15 C17 1.435(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C19 1.488(12) 2_565 ?
Cl22 O21 1.411(7) . ?
Cl22 O21 1.411(7) 2 ?
Cl22 O20 1.418(6) . ?
Cl22 O20 1.418(6) 2 ?
C1K C1M 1.526(11) . ?
C1K H1KA 0.9700 . ?
C1K H1KB 0.9700 . ?
C1M C1N 1.523(12) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1N H1NA 0.9700 . ?
C1N H1NB 0.9700 . ?

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
O2 Eu1 O2 142.3(2) 2_565 . ?
O2 Eu1 O23 73.46(12) 2_565 . ?
O2 Eu1 O23 74.24(13) . . ?
O2 Eu1 O23 74.24(13) 2_565 2_565 ?
O2 Eu1 O23 73.46(12) . 2_565 ?
O23 Eu1 O23 61.04(16) . 2_565 ?
O2 Eu1 O1 70.72(13) 2_565 2_565 ?
O2 Eu1 O1 134.48(12) . 2_565 ?
O23 Eu1 O1 100.35(11) . 2_565 ?
O23 Eu1 O1 143.96(12) 2_565 2_565 ?
O2 Eu1 O1 134.48(12) 2_565 . ?
O2 Eu1 O1 70.72(13) . . ?
O23 Eu1 O1 143.96(12) . . ?
O23 Eu1 O1 100.35(11) 2_565 . ?
O1 Eu1 O1 109.99(16) 2_565 . ?
O2 Eu1 N24 75.84(13) 2_565 2_565 ?
O2 Eu1 N24 137.53(13) . 2_565 ?
O23 Eu1 N24 148.14(12) . 2_565 ?
O23 Eu1 N24 117.77(12) 2_565 2_565 ?
O1 Eu1 N24 60.97(12) 2_565 2_565 ?
O1 Eu1 N24 67.01(13) . 2_565 ?
O2 Eu1 N24 137.53(13) 2_565 . ?
O2 Eu1 N24 75.84(13) . . ?
O23 Eu1 N24 117.77(12) . . ?
O23 Eu1 N24 148.14(12) 2_565 . ?
O1 Eu1 N24 67.01(13) 2_565 . ?
O1 Eu1 N24 60.97(12) . . ?
N24 Eu1 N24 80.47(18) 2_565 . ?
O2 Eu1 N25 73.87(12) 2_565 2_565 ?
O2 Eu1 N25 104.54(13) . 2_565 ?
O23 Eu1 N25 116.72(13) . 2_565 ?
O23 Eu1 N25 58.62(12) 2_565 2_565 ?
O1 Eu1 N25 117.29(12) 2_565 2_565 ?
O1 Eu1 N25 65.72(12) . 2_565 ?
N24 Eu1 N25 61.16(13) 2_565 2_565 ?
N24 Eu1 N25 123.05(13) . 2_565 ?
O2 Eu1 N25 104.54(13) 2_565 . ?
O2 Eu1 N25 73.87(12) . . ?
O23 Eu1 N25 58.62(12) . . ?
O23 Eu1 N25 116.72(13) 2_565 . ?
O1 Eu1 N25 65.72(12) 2_565 . ?
O1 Eu1 N25 117.29(12) . . ?
N24 Eu1 N25 123.05(13) 2_565 . ?
N24 Eu1 N25 61.16(13) . . ?
N25 Eu1 N25 175.26(19) 2_565 . ?
O2 Eu1 Cu1 71.16(10) 2_565 . ?
O2 Eu1 Cu1 71.16(10) . . ?
O23 Eu1 Cu1 30.52(8) . . ?
O23 Eu1 Cu1 30.52(8) 2_565 . ?
O1 Eu1 Cu1 125.01(8) 2_565 . ?
O1 Eu1 Cu1 125.00(8) . . ?
N24 Eu1 Cu1 139.77(9) 2_565 . ?
N24 Eu1 Cu1 139.77(9) . . ?
N25 Eu1 Cu1 87.63(10) 2_565 . ?
N25 Eu1 Cu1 87.63(10) . . ?
O10 C1 C1K 103.9(6) . . ?
O10 C1 H1A 111.0 . . ?
C1K C1 H1A 111.0 . . ?
O10 C1 H1B 111.0 . . ?
C1K C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
O23 Cu1 O23 85.1(2) 2_565 . ?
O23 Cu1 N26 179.9(2) 2_565 . ?
O23 Cu1 N26 94.85(19) . . ?
O23 Cu1 N26 94.85(19) 2_565 2_565 ?
O23 Cu1 N26 179.9(2) . 2_565 ?
N26 Cu1 N26 85.2(3) . 2_565 ?
O23 Cu1 Eu1 42.53(11) 2_565 . ?
O23 Cu1 Eu1 42.53(11) . . ?
N26 Cu1 Eu1 137.38(15) . . ?
N26 Cu1 Eu1 137.38(15) 2_565 . ?
O6 Cl1 O5 111.1(3) . . ?
O6 Cl1 O3 110.0(3) . . ?
O5 Cl1 O3 110.7(3) . . ?
O6 Cl1 O4 109.9(3) . . ?
O5 Cl1 O4 108.0(3) . . ?
O3 Cl1 O4 107.0(3) . . ?
C1E O1 Eu1 120.7(3) . . ?
Eu1 O2 H2B 119(5) . . ?
Eu1 O2 H2A 129(5) . . ?
H2B O2 H2A 108(6) . . ?
C18 O23 Cu1 120.9(3) . . ?
C18 O23 Eu1 130.9(3) . . ?
Cu1 O23 Eu1 106.95(15) . . ?
C18 N2 C6 124.7(5) . . ?
C18 N2 H2 117.6 . . ?
C6 N2 H2 117.6 . . ?
C1E N3 C1F 124.5(5) . . ?
C1E N3 H3 117.7 . . ?
C1F N3 H3 117.8 . . ?
C10 N24 C1C 118.2(4) . . ?
C10 N24 Eu1 120.3(3) . . ?
C1C N24 Eu1 120.9(3) . . ?
C12 N25 C1A 117.7(4) . . ?
C12 N25 Eu1 122.4(3) . . ?
C1A N25 Eu1 119.6(3) . . ?
C19 N26 C6 122.6(5) . . ?
C19 N26 Cu1 113.3(4) . . ?
C6 N26 Cu1 124.1(4) . . ?
C14 C C1A 117.5(5) . . ?
C14 C C8 123.0(5) . . ?
C1A C C8 119.5(5) . . ?
N25 C1A C 123.0(5) . . ?
N25 C1A C1C 117.8(4) . . ?
C C1A C1C 119.2(5) . . ?
C1G C20 C6 119.3(5) . . ?
C1G C20 H20 120.3 . . ?
C6 C20 H20 120.3 . . ?
N24 C1C C15 122.1(5) . . ?
N24 C1C C1A 117.5(4) . . ?
C15 C1C C1A 120.3(5) . . ?
C1F C1D H1DA 109.5 . . ?
C1F C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C1F C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O1 C1E N3 124.3(5) . . ?
O1 C1E C10 118.2(4) . . ?
N3 C1E C10 117.4(5) . . ?
N3 C1F C1D 110.2(5) . . ?
N3 C1F C1I 108.3(5) . . ?
C1D C1F C1I 112.7(5) . . ?
N3 C1F H1F 108.5 . . ?
C1D C1F H1F 108.5 . . ?
C1I C1F H1F 108.5 . . ?
C20 C1G C1H 120.7(5) . . ?
C20 C1G H1G 119.6 . . ?
C1H C1G H1G 119.6 . . ?
C19 C1H C1G 117.5(6) . . ?
C19 C1H H1H 121.2 . . ?
C1G C1H H1H 121.2 . . ?
C1F C1I H1IA 109.5 . . ?
C1F C1I H1IB 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
C1F C1I H1IC 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
N26 C6 N2 122.9(5) . . ?
N26 C6 C20 118.6(5) . . ?
N2 C6 C20 118.4(5) . . ?
C17 C8 C 121.3(5) . . ?
C17 C8 H8 119.4 . . ?
C C8 H8 119.4 . . ?
N24 C10 C13 123.5(5) . . ?
N24 C10 C1E 111.9(4) . . ?
C13 C10 C1E 124.6(5) . . ?
C1N O10 C1 110.1(6) . . ?
C13 C11 C15 120.6(5) . . ?
C13 C11 H11 119.7 . . ?
C15 C11 H11 119.7 . . ?
N25 C12 C16 123.4(5) . . ?
N25 C12 C18 114.9(4) . . ?
C16 C12 C18 121.7(5) . . ?
C11 C13 C10 118.3(5) . . ?
C11 C13 H13 120.8 . . ?
C10 C13 H13 120.8 . . ?
C16 C14 C 119.4(4) . . ?
C16 C14 H14 120.3 . . ?
C C14 H14 120.3 . . ?
C11 C15 C1C 117.1(5) . . ?
C11 C15 C17 124.1(5) . . ?
C1C C15 C17 118.7(5) . . ?
C14 C16 C12 119.0(5) . . ?
C14 C16 H16 120.5 . . ?
C12 C16 H16 120.5 . . ?
C8 C17 C15 121.0(5) . . ?
C8 C17 H17 119.5 . . ?
C15 C17 H17 119.5 . . ?
N2 C18 O23 130.4(5) . . ?
N2 C18 C12 117.4(5) . . ?
O23 C18 C12 112.2(5) . . ?
N26 C19 C1H 121.1(6) . . ?
N26 C19 C19 114.1(3) . 2_565 ?
C1H C19 C19 124.8(4) . 2_565 ?
O21 Cl22 O21 111.2(9) . 2 ?
O21 Cl22 O20 111.9(6) . . ?
O21 Cl22 O20 107.1(4) 2 . ?
O21 Cl22 O20 107.1(4) . 2 ?
O21 Cl22 O20 111.9(6) 2 2 ?
O20 Cl22 O20 107.4(6) . 2 ?
C1 C1K C1M 102.7(6) . . ?
C1 C1K H1KA 111.2 . . ?
C1M C1K H1KA 111.2 . . ?
C1 C1K H1KB 111.2 . . ?
C1M C1K H1KB 111.2 . . ?
H1KA C1K H1KB 109.1 . . ?
C1N C1M C1K 99.4(6) . . ?
C1N C1M H1MA 111.9 . . ?
C1K C1M H1MA 111.9 . . ?
C1N C1M H1MB 111.9 . . ?
C1K C1M H1MB 111.9 . . ?
H1MA C1M H1MB 109.6 . . ?
O10 C1N C1M 105.6(7) . . ?
O10 C1N H1NA 110.6 . . ?
C1M C1N H1NA 110.6 . . ?
O10 C1N H1NB 110.6 . . ?
C1M C1N H1NB 110.6 . . ?
H1NA C1N H1NB 108.8 . . ?

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
O23 Cu1 O23 C18 -168.7(4) 2_565 . . . ?
N26 Cu1 O23 C18 11.3(4) . . . . ?
Eu1 Cu1 O23 C18 -168.7(4) . . . . ?
O23 Cu1 O23 Eu1 0.0 2_565 . . . ?
N26 Cu1 O23 Eu1 179.97(16) . . . . ?
C12 N25 C1A C -3.9(7) . . . . ?
Eu1 N25 C1A C 169.9(4) . . . . ?
C12 N25 C1A C1C 173.5(4) . . . . ?
Eu1 N25 C1A C1C -12.7(6) . . . . ?
C14 C C1A N25 2.0(7) . . . . ?
C8 C C1A N25 -179.6(5) . . . . ?
C14 C C1A C1C -175.4(5) . . . . ?
C8 C C1A C1C 3.0(7) . . . . ?
C10 N24 C1C C15 4.1(7) . . . . ?
Eu1 N24 C1C C15 -167.7(4) . . . . ?
C10 N24 C1C C1A -173.6(5) . . . . ?
Eu1 N24 C1C C1A 14.6(6) . . . . ?
N25 C1A C1C N24 -1.0(6) . . . . ?
C C1A C1C N24 176.5(4) . . . . ?
N25 C1A C1C C15 -178.7(4) . . . . ?
C C1A C1C C15 -1.2(7) . . . . ?
Eu1 O1 C1E N3 -149.2(4) . . . . ?
Eu1 O1 C1E C10 29.5(6) . . . . ?
C1F N3 C1E O1 -4.8(9) . . . . ?
C1F N3 C1E C10 176.5(5) . . . . ?
C1E N3 C1F C1D -80.3(7) . . . . ?
C1E N3 C1F C1I 156.1(6) . . . . ?
C6 C20 C1G C1H 0.9(10) . . . . ?
C20 C1G C1H C19 -2.9(10) . . . . ?
C19 N26 C6 N2 172.1(5) . . . . ?
Cu1 N26 C6 N2 -8.6(7) . . . . ?
C19 N26 C6 C20 -4.5(8) . . . . ?
Cu1 N26 C6 C20 174.9(4) . . . . ?
C18 N2 C6 N26 6.8(8) . . . . ?
C18 N2 C6 C20 -176.6(5) . . . . ?
C1G C20 C6 N26 2.7(8) . . . . ?
C1G C20 C6 N2 -174.0(5) . . . . ?
C14 C C8 C17 176.5(5) . . . . ?
C1A C C8 C17 -1.8(8) . . . . ?
C1C N24 C10 C13 -2.3(7) . . . . ?
Eu1 N24 C10 C13 169.5(4) . . . . ?
C1C N24 C10 C1E 174.7(4) . . . . ?
Eu1 N24 C10 C1E -13.5(5) . . . . ?
O1 C1E C10 N24 -9.7(7) . . . . ?
N3 C1E C10 N24 169.1(5) . . . . ?
O1 C1E C10 C13 167.3(5) . . . . ?
N3 C1E C10 C13 -14.0(8) . . . . ?
C1K C1 O10 C1N 10.3(9) . . . . ?
C1A N25 C12 C16 3.1(8) . . . . ?
Eu1 N25 C12 C16 -170.6(4) . . . . ?
C1A N25 C12 C18 -175.4(4) . . . . ?
Eu1 N25 C12 C18 10.9(6) . . . . ?
C15 C11 C13 C10 3.0(8) . . . . ?
N24 C10 C13 C11 -1.2(8) . . . . ?
C1E C10 C13 C11 -177.9(5) . . . . ?
C1A C C14 C16 1.0(8) . . . . ?
C8 C C14 C16 -177.3(5) . . . . ?
C13 C11 C15 C1C -1.3(8) . . . . ?
C13 C11 C15 C17 175.5(5) . . . . ?
N24 C1C C15 C11 -2.3(7) . . . . ?
C1A C1C C15 C11 175.3(5) . . . . ?
N24 C1C C15 C17 -179.3(4) . . . . ?
C1A C1C C15 C17 -1.7(7) . . . . ?
C C14 C16 C12 -1.8(8) . . . . ?
N25 C12 C16 C14 -0.2(8) . . . . ?
C18 C12 C16 C14 178.1(5) . . . . ?
C C8 C17 C15 -1.2(8) . . . . ?
C11 C15 C17 C8 -173.8(5) . . . . ?
C1C C15 C17 C8 3.0(8) . . . . ?
C6 N2 C18 O23 7.8(8) . . . . ?
C6 N2 C18 C12 -170.4(5) . . . . ?
Cu1 O23 C18 N2 -17.3(7) . . . . ?
Eu1 O23 C18 N2 177.1(4) . . . . ?
Cu1 O23 C18 C12 161.0(3) . . . . ?
Eu1 O23 C18 C12 -4.7(6) . . . . ?
N25 C12 C18 N2 174.0(4) . . . . ?
C16 C12 C18 N2 -4.5(7) . . . . ?
N25 C12 C18 O23 -4.5(6) . . . . ?
C16 C12 C18 O23 177.0(5) . . . . ?
C6 N26 C19 C1H 2.5(8) . . . . ?
Cu1 N26 C19 C1H -176.9(4) . . . . ?
C6 N26 C19 C19 -179.5(5) . . . 2_565 ?
Cu1 N26 C19 C19 1.1(7) . . . 2_565 ?
C1G C1H C19 N26 1.3(9) . . . . ?
C1G C1H C19 C19 -176.5(6) . . . 2_565 ?
O10 C1 C1K C1M -33.1(8) . . . . ?
C1 C1K C1M C1N 41.8(8) . . . . ?
C1 O10 C1N C1M 16.8(9) . . . . ?
C1K C1M C1N O10 -36.2(8) . . . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_c2c_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2155932'
loop_
_audit_author_name
_audit_author_address
'Jian Yang'
;ecole centrale marseille
France
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H38 Eu F9 N10 O15 S3'
_chemical_formula_weight         1402.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -2.7160 10.7855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.5398(2)
_cell_length_b                   23.7684(4)
_cell_length_c                   19.7203(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.4176(17)
_cell_angle_gamma                90
_cell_volume                     6293.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12803
_cell_measurement_theta_min      3.2110
_cell_measurement_theta_max      48.7100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    6.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.422
_oxdiff_exptl_absorpt_empirical_full_max 1.844
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24647
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_max         48.749
_diffrn_reflns_theta_full        48.749
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4637
_reflns_number_gt                3858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1844P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4637
_refine_ls_number_parameters     391
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.000000 0.04332(2) 0.250000 0.0795(3) Uani 1 2 d DS TU P . .
O2 O 0.1451(4) 0.0069(2) 0.2049(3) 0.0963(15) Uani 1 1 d D U . . .
H2A H 0.198(4) 0.0261(16) 0.196(6) 0.144 Uiso 1 1 d D U . . .
H2B H 0.176(5) -0.025(2) 0.216(5) 0.144 Uiso 1 1 d D U . . .
N1_1 N -0.0514(5) -0.1542(2) 0.1886(4) 0.144(3) Uani 1 1 d G U . . .
C2_1 C -0.0343(5) -0.2070(3) 0.2181(4) 0.151(4) Uani 1 1 d G U . . .
C3_1 C -0.0809(6) -0.25415(19) 0.1868(5) 0.170(5) Uani 1 1 d G U . . .
H3_1 H -0.069457 -0.289482 0.206575 0.204 Uiso 1 1 calc R U . . .
C4_1 C -0.1447(6) -0.2485(2) 0.1261(5) 0.177(5) Uani 1 1 d G U . . .
H4_1 H -0.175875 -0.279969 0.105168 0.213 Uiso 1 1 calc R U . . .
C5_1 C -0.1618(5) -0.1957(3) 0.0966(4) 0.162(4) Uani 1 1 d G U . . .
H5_1 H -0.204444 -0.191838 0.055959 0.194 Uiso 1 1 calc R U . . .
C6_1 C -0.1151(5) -0.1485(2) 0.1279(4) 0.136(3) Uani 1 1 d G U . . .
N7_1 N -0.1237(6) -0.0970(3) 0.0970(6) 0.130(3) Uani 1 1 d . U . . .
H7_1 H -0.151539 -0.095219 0.055304 0.157 Uiso 1 1 calc R U . . .
C8_1 C -0.0908(8) -0.0488(4) 0.1283(8) 0.111(3) Uani 1 1 d . U . . .
O9_1 O -0.0585(6) -0.0433(2) 0.1893(5) 0.112(2) Uani 1 1 d . U . . .
N10_1 N -0.0432(4) 0.04521(18) 0.1141(2) 0.0907(17) Uani 1 1 d G U . . .
C11_1 C -0.0921(4) -0.00077(18) 0.0817(3) 0.109(2) Uani 1 1 d G U . . .
C12_1 C -0.1322(4) 0.0029(2) 0.0133(3) 0.127(3) Uani 1 1 d G U . . .
H12_1 H -0.164938 -0.027888 -0.008383 0.152 Uiso 1 1 calc R U . . .
C13_1 C -0.1234(5) 0.0525(3) -0.0227(2) 0.125(3) Uani 1 1 d G U . . .
H13_1 H -0.150232 0.054967 -0.068461 0.150 Uiso 1 1 calc R U . . .
C14_1 C -0.0745(5) 0.0985(2) 0.0097(2) 0.105(2) Uani 1 1 d G U . . .
C15_1 C -0.0344(4) 0.09486(17) 0.0781(3) 0.0875(17) Uani 1 1 d G U . . .
C16_1 C -0.0637(8) 0.1511(5) -0.0229(5) 0.113(2) Uani 1 1 d . U . . .
H16_1 H -0.090955 0.155466 -0.068385 0.136 Uiso 1 1 calc R U . . .
C17_1 C -0.0136(7) 0.1966(5) 0.0109(5) 0.108(2) Uani 1 1 d . U . . .
H17_1 H -0.009306 0.230959 -0.011219 0.130 Uiso 1 1 calc R U . . .
N18_1 N 0.0590(3) 0.12826(13) 0.1782(2) 0.0744(13) Uani 1 1 d G U . . .
C19_1 C 0.0164(3) 0.13799(17) 0.1113(2) 0.0812(16) Uani 1 1 d G U . . .
C20_1 C 0.0311(4) 0.1893(2) 0.08014(17) 0.0877(17) Uani 1 1 d G U . . .
C21_1 C 0.0883(4) 0.23079(16) 0.1160(2) 0.0911(19) Uani 1 1 d G U . . .
H21_1 H 0.098054 0.265089 0.095137 0.109 Uiso 1 1 calc R U . . .
C22_1 C 0.1308(3) 0.22106(15) 0.1829(2) 0.0825(17) Uani 1 1 d G U . . .
H22_1 H 0.169101 0.248849 0.206874 0.099 Uiso 1 1 calc R U . . .
C23_1 C 0.1162(3) 0.16980(16) 0.21404(16) 0.0730(14) Uani 1 1 d G U . . .
C24_1 C 0.1654(5) 0.1486(3) 0.2802(4) 0.0720(15) Uani 1 1 d . U . . .
O25_1 O 0.1454(3) 0.10027(19) 0.2986(2) 0.0776(11) Uani 1 1 d . U . . .
N26_1 N 0.2283(4) 0.1817(2) 0.3171(3) 0.0804(14) Uani 1 1 d . U . . .
H26_1 H 0.236713 0.215263 0.302568 0.096 Uiso 1 1 calc R U . . .
C27_1 C 0.2852(7) 0.1641(4) 0.3823(4) 0.101(2) Uani 1 1 d . U . . .
H27_1 H 0.267154 0.126181 0.395838 0.121 Uiso 1 1 calc R U . . .
C28_1 C 0.2723(11) 0.2071(6) 0.4361(6) 0.150(4) Uani 1 1 d . U . . .
H28A_1 H 0.311138 0.239837 0.429010 0.225 Uiso 1 1 calc R U . . .
H28B_1 H 0.294178 0.191593 0.480470 0.225 Uiso 1 1 calc R U . . .
H28C_1 H 0.203299 0.217313 0.433298 0.225 Uiso 1 1 calc R U . . .
C29_1 C 0.3936(10) 0.1688(9) 0.3744(8) 0.194(7) Uani 1 1 d . U . . .
H29A_1 H 0.412675 0.181123 0.333309 0.233 Uiso 1 1 calc R U . . .
H29B_1 H 0.441658 0.159390 0.410688 0.233 Uiso 1 1 calc R U . . .
S1_2 S 0.24399(16) 0.35289(8) 0.28908(11) 0.0931(6) Uani 1 1 d D U . . .
O2_2 O 0.2843(5) 0.2977(2) 0.3049(3) 0.1020(15) Uani 1 1 d D U . . .
O3_2 O 0.2035(6) 0.3574(3) 0.2191(3) 0.124(2) Uani 1 1 d D U . . .
O4_2 O 0.3072(6) 0.3975(3) 0.3154(4) 0.125(2) Uani 1 1 d D U . . .
C5_2 C 0.1385(9) 0.3572(5) 0.3352(6) 0.122(3) Uani 1 1 d D U . . .
F6_2 F 0.0761(5) 0.3129(4) 0.3196(4) 0.156(2) Uani 1 1 d D U . . .
F7_2 F 0.1683(7) 0.3547(3) 0.4027(3) 0.152(2) Uani 1 1 d D U . . .
F8_2 F 0.0842(7) 0.4018(4) 0.3198(4) 0.172(3) Uani 1 1 d D U . . .
S1_3 S -0.3019(5) -0.0904(3) -0.1059(4) 0.142(2) Uani 0.5 1 d D U P . .
O2_3 O -0.2280(13) -0.1136(6) -0.0486(10) 0.189(8) Uani 0.5 1 d D U P . .
O3_3 O -0.269(2) -0.0380(7) -0.1238(13) 0.179(7) Uani 0.5 1 d D U P . .
O4_3 O -0.3537(17) -0.1250(8) -0.1494(11) 0.192(8) Uani 0.5 1 d D U P . .
C5_3 C -0.3858(14) -0.0766(11) -0.0411(11) 0.216(8) Uani 0.5 1 d D U P . .
F6_3 F -0.4667(17) -0.0484(10) -0.0729(18) 0.304(13) Uani 0.5 1 d D U P . .
F7_3 F -0.407(2) -0.1228(11) -0.0043(12) 0.281(10) Uani 0.5 1 d D U P . .
F8_3 F -0.3528(17) -0.0320(10) -0.0019(15) 0.266(12) Uani 0.5 1 d D U P . .


_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 O2 2.419(5) 2 ?
Eu1 O2 2.419(5) . ?
Eu1 O9_1 2.461(6) 2 ?
Eu1 O9_1 2.461(6) . ?
Eu1 O25_1 2.478(4) 2 ?
Eu1 O25_1 2.478(4) . ?
Eu1 N18_1 2.648(3) . ?
Eu1 N18_1 2.648(3) 2 ?
Eu1 N10_1 2.669(4) . ?
Eu1 N10_1 2.669(4) 2 ?
N1_1 C2_1 1.3900 . ?
N1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C2_1 1.463(17) 2 ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C6_1 N7_1 1.366(12) . ?
N7_1 C8_1 1.351(11) . ?
C8_1 O9_1 1.232(16) . ?
C8_1 C11_1 1.464(14) . ?
N10_1 C11_1 1.3900 . ?
N10_1 C15_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 C16_1 1.423(13) . ?
C15_1 C19_1 1.355(5) . ?
C16_1 C17_1 1.399(15) . ?
C17_1 C20_1 1.431(10) . ?
N18_1 C19_1 1.3900 . ?
N18_1 C23_1 1.3900 . ?
C19_1 C20_1 1.3900 . ?
C20_1 C21_1 1.3900 . ?
C21_1 C22_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C23_1 C24_1 1.475(8) . ?
C24_1 O25_1 1.245(8) . ?
C24_1 N26_1 1.309(9) . ?
N26_1 C27_1 1.472(10) . ?
C27_1 C28_1 1.499(15) . ?
C27_1 C29_1 1.499(18) . ?
S1_2 O4_2 1.419(6) . ?
S1_2 O3_2 1.422(7) . ?
S1_2 O2_2 1.440(6) . ?
S1_2 C5_2 1.793(12) . ?
C5_2 F8_2 1.302(12) . ?
C5_2 F7_2 1.342(13) . ?
C5_2 F6_2 1.360(13) . ?
S1_3 O4_3 1.323(14) . ?
S1_3 O3_3 1.385(14) . ?
S1_3 O2_3 1.512(14) . ?
S1_3 C5_3 1.845(19) . ?
C5_3 F8_3 1.35(2) . ?
C5_3 F6_3 1.37(2) . ?
C5_3 F7_3 1.37(2) . ?

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
O2 Eu1 O2 138.0(3) 2 . ?
O2 Eu1 O9_1 75.3(2) 2 2 ?
O2 Eu1 O9_1 69.7(2) . 2 ?
O2 Eu1 O9_1 69.7(2) 2 . ?
O2 Eu1 O9_1 75.3(2) . . ?
O9_1 Eu1 O9_1 66.4(4) 2 . ?
O2 Eu1 O25_1 72.26(17) 2 2 ?
O2 Eu1 O25_1 134.11(19) . 2 ?
O9_1 Eu1 O25_1 146.6(2) 2 2 ?
O9_1 Eu1 O25_1 94.5(2) . 2 ?
O2 Eu1 O25_1 134.11(19) 2 . ?
O2 Eu1 O25_1 72.27(17) . . ?
O9_1 Eu1 O25_1 94.5(2) 2 . ?
O9_1 Eu1 O25_1 146.6(2) . . ?
O25_1 Eu1 O25_1 113.8(2) 2 . ?
O2 Eu1 N18_1 141.72(16) 2 . ?
O2 Eu1 N18_1 76.20(16) . . ?
O9_1 Eu1 N18_1 142.9(2) 2 . ?
O9_1 Eu1 N18_1 118.6(2) . . ?
O25_1 Eu1 N18_1 69.89(14) 2 . ?
O25_1 Eu1 N18_1 60.71(13) . . ?
O2 Eu1 N18_1 76.20(16) 2 2 ?
O2 Eu1 N18_1 141.72(16) . 2 ?
O9_1 Eu1 N18_1 118.6(2) 2 2 ?
O9_1 Eu1 N18_1 142.9(2) . 2 ?
O25_1 Eu1 N18_1 60.71(13) 2 2 ?
O25_1 Eu1 N18_1 69.89(14) . 2 ?
N18_1 Eu1 N18_1 80.62(18) . 2 ?
O2 Eu1 N10_1 106.97(19) 2 . ?
O2 Eu1 N10_1 73.75(19) . . ?
O9_1 Eu1 N10_1 121.2(2) 2 . ?
O9_1 Eu1 N10_1 60.7(2) . . ?
O25_1 Eu1 N10_1 62.75(15) 2 . ?
O25_1 Eu1 N10_1 116.07(15) . . ?
N18_1 Eu1 N10_1 59.49(13) . . ?
N18_1 Eu1 N10_1 118.81(13) 2 . ?
O2 Eu1 N10_1 73.75(19) 2 2 ?
O2 Eu1 N10_1 106.97(19) . 2 ?
O9_1 Eu1 N10_1 60.7(2) 2 2 ?
O9_1 Eu1 N10_1 121.2(2) . 2 ?
O25_1 Eu1 N10_1 116.07(15) 2 2 ?
O25_1 Eu1 N10_1 62.75(15) . 2 ?
N18_1 Eu1 N10_1 118.81(13) . 2 ?
N18_1 Eu1 N10_1 59.49(13) 2 2 ?
N10_1 Eu1 N10_1 178.07(19) . 2 ?
C2_1 N1_1 C6_1 120.0 . . ?
N1_1 C2_1 C3_1 120.0 . . ?
N1_1 C2_1 C2_1 114.36(14) . 2 ?
C3_1 C2_1 C2_1 125.64(13) . 2 ?
C4_1 C3_1 C2_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
N7_1 C6_1 C5_1 121.1(6) . . ?
N7_1 C6_1 N1_1 118.6(6) . . ?
C5_1 C6_1 N1_1 120.0 . . ?
C8_1 N7_1 C6_1 123.6(11) . . ?
O9_1 C8_1 N7_1 126.2(12) . . ?
O9_1 C8_1 C11_1 120.3(7) . . ?
N7_1 C8_1 C11_1 113.4(12) . . ?
C8_1 O9_1 Eu1 127.9(6) . . ?
C11_1 N10_1 C15_1 120.0 . . ?
C11_1 N10_1 Eu1 118.6(2) . . ?
C15_1 N10_1 Eu1 120.3(2) . . ?
N10_1 C11_1 C12_1 120.0 . . ?
N10_1 C11_1 C8_1 111.0(6) . . ?
C12_1 C11_1 C8_1 129.0(6) . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C13_1 C14_1 C15_1 120.0 . . ?
C13_1 C14_1 C16_1 123.7(5) . . ?
C15_1 C14_1 C16_1 116.3(5) . . ?
C19_1 C15_1 C14_1 122.1(4) . . ?
C19_1 C15_1 N10_1 117.9(4) . . ?
C14_1 C15_1 N10_1 120.0 . . ?
C17_1 C16_1 C14_1 122.4(8) . . ?
C16_1 C17_1 C20_1 118.6(9) . . ?
C19_1 N18_1 C23_1 120.0 . . ?
C19_1 N18_1 Eu1 121.20(19) . . ?
C23_1 N18_1 Eu1 117.17(19) . . ?
C15_1 C19_1 C20_1 122.8(4) . . ?
C15_1 C19_1 N18_1 117.1(4) . . ?
C20_1 C19_1 N18_1 120.0 . . ?
C19_1 C20_1 C21_1 120.0 . . ?
C19_1 C20_1 C17_1 117.5(5) . . ?
C21_1 C20_1 C17_1 122.5(5) . . ?
C20_1 C21_1 C22_1 120.0 . . ?
C23_1 C22_1 C21_1 120.0 . . ?
C22_1 C23_1 N18_1 120.0 . . ?
C22_1 C23_1 C24_1 128.0(3) . . ?
N18_1 C23_1 C24_1 111.4(3) . . ?
O25_1 C24_1 N26_1 122.9(6) . . ?
O25_1 C24_1 C23_1 118.9(5) . . ?
N26_1 C24_1 C23_1 118.3(5) . . ?
C24_1 O25_1 Eu1 125.6(4) . . ?
C24_1 N26_1 C27_1 123.0(6) . . ?
N26_1 C27_1 C28_1 109.2(8) . . ?
N26_1 C27_1 C29_1 107.3(9) . . ?
C28_1 C27_1 C29_1 103.2(10) . . ?
O4_2 S1_2 O3_2 115.9(4) . . ?
O4_2 S1_2 O2_2 114.1(4) . . ?
O3_2 S1_2 O2_2 111.5(4) . . ?
O4_2 S1_2 C5_2 104.7(5) . . ?
O3_2 S1_2 C5_2 104.8(5) . . ?
O2_2 S1_2 C5_2 104.3(4) . . ?
F8_2 C5_2 F7_2 110.9(9) . . ?
F8_2 C5_2 F6_2 105.2(11) . . ?
F7_2 C5_2 F6_2 106.8(9) . . ?
F8_2 C5_2 S1_2 113.0(8) . . ?
F7_2 C5_2 S1_2 110.1(9) . . ?
F6_2 C5_2 S1_2 110.6(8) . . ?
O4_3 S1_3 O3_3 123.8(15) . . ?
O4_3 S1_3 O2_3 120.1(11) . . ?
O3_3 S1_3 O2_3 108.2(13) . . ?
O4_3 S1_3 C5_3 103.7(13) . . ?
O3_3 S1_3 C5_3 105.5(13) . . ?
O2_3 S1_3 C5_3 87.4(11) . . ?
F8_3 C5_3 F6_3 94(2) . . ?
F8_3 C5_3 F7_3 114(2) . . ?
F6_3 C5_3 F7_3 115(2) . . ?
F8_3 C5_3 S1_3 110.3(15) . . ?
F6_3 C5_3 S1_3 107.4(18) . . ?
F7_3 C5_3 S1_3 114.7(18) . . ?

_refine_diff_density_max         1.709
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.119




# start Validation Reply Form
_vrf_THETM01_c2c_sq_s            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals of this supramolecular assembly diffract
very weakly in nature.There was just no significant diffraction intensity at
high angles (Theta > 48) even though we optimized the measurement.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_jc256_2_4s_0m_a_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2155933'
loop_
_audit_author_name
_audit_author_address
'Jian Yang'
;ecole centrale marseille
France
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H38 Cl2 Cu F3 La N10 O16 S [+ solvent]'
_chemical_formula_weight         1337.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
La La -0.2871 2.4523 '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                   17.9309(11)
_cell_length_b                   18.7163(14)
_cell_length_c                   19.5429(14)
_cell_angle_alpha                87.266(2)
_cell_angle_beta                 63.594(2)
_cell_angle_gamma                86.071(2)
_cell_volume                     5859.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            143890
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             27044
_reflns_number_gt                20010
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0800P)²+7.6428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27044
_refine_ls_number_parameters     1433
_refine_ls_number_restraints     1944
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_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 0.31523(2) 0.28515(2) 0.95001(2) 0.02368(7) Uani 1 1 d . . . . .
Cu2 Cu 0.52841(3) 0.28932(3) 0.80539(3) 0.03068(13) Uani 1 1 d . . . . .
La3 La 0.80934(2) 0.79331(2) 0.48911(2) 0.02456(7) Uani 1 1 d . . . . .
Cu4 Cu 1.02403(3) 0.83950(3) 0.39095(3) 0.03391(14) Uani 1 1 d . . . . .
O5 O 0.3281(2) 0.39620(18) 0.8683(2) 0.0422(8) Uani 1 1 d . . . . .
H5A H 0.380462 0.405772 0.843395 0.063 Uiso 1 1 d R U . . .
H5B H 0.304873 0.432897 0.897616 0.063 Uiso 1 1 d R U . . .
O6 O 0.8102(2) 0.90806(18) 0.4162(2) 0.0424(8) Uani 1 1 d . . . . .
H6A H 0.855035 0.930746 0.406845 0.064 Uiso 1 1 d R U . . .
H6B H 0.768920 0.937200 0.445322 0.064 Uiso 1 1 d R U . . .
C1_1 C 0.0584(7) 0.0352(5) 1.0445(5) 0.123(3) Uani 1 1 d . U . . .
H1C_1 H 0.062220 0.004320 1.003868 0.185 Uiso 1 1 calc R U . . .
H1B_1 H 0.024440 0.078887 1.045674 0.185 Uiso 1 1 calc R U . . .
H1A_1 H 0.032416 0.009706 1.093838 0.185 Uiso 1 1 calc R U . . .
C2_1 C 0.1426(6) 0.0543(5) 1.0299(4) 0.098(3) Uani 1 1 d . U . . .
H2_1 H 0.169482 0.077177 0.977843 0.118 Uiso 1 1 calc R U . . .
C3_1 C 0.1975(7) -0.0067(6) 1.0331(6) 0.146(4) Uani 1 1 d . U . . .
H3A_1 H 0.202747 -0.042507 0.996015 0.218 Uiso 1 1 calc R U . . .
H3B_1 H 0.173604 -0.028295 1.084598 0.218 Uiso 1 1 calc R U . . .
H3C_1 H 0.252711 0.010066 1.020892 0.218 Uiso 1 1 calc R U . . .
N4_1 N 0.1340(4) 0.1088(3) 1.0877(3) 0.081(2) Uani 1 1 d . . . . .
H4_1 H 0.095681 0.103995 1.135177 0.097 Uiso 1 1 calc R U . . .
C5_1 C 0.1823(3) 0.1633(3) 1.0693(3) 0.0433(11) Uani 1 1 d . U . . .
O6_1 O 0.2332(2) 0.17476(17) 1.00245(18) 0.0369(7) Uani 1 1 d . . . . .
N7_1 N 0.2359(2) 0.2594(2) 1.1027(2) 0.0293(8) Uani 1 1 d . . . . .
C8_1 C 0.1745(3) 0.2136(3) 1.1298(3) 0.0338(9) Uani 1 1 d . U . . .
C9_1 C 0.1133(3) 0.2148(3) 1.2056(3) 0.0410(11) Uani 1 1 d . U . . .
H9_1 H 0.069633 0.182459 1.223060 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.1168(3) 0.2633(3) 1.2548(3) 0.0412(10) Uani 1 1 d . U . . .
H10_1 H 0.074818 0.265361 1.306137 0.049 Uiso 1 1 calc R U . . .
C11_1 C 0.1826(3) 0.3098(3) 1.2291(3) 0.0348(9) Uani 1 1 d . U . . .
C12_1 C 0.2412(3) 0.3062(2) 1.1507(3) 0.0309(8) Uani 1 1 d . U . . .
C13_1 C 0.1935(3) 0.3601(3) 1.2765(3) 0.0384(10) Uani 1 1 d . U . . .
H13_1 H 0.153410 0.364247 1.328392 0.046 Uiso 1 1 calc R U . . .
C14_1 C 0.2597(3) 0.4016(3) 1.2486(3) 0.0367(10) Uani 1 1 d . U . . .
H14_1 H 0.265422 0.434521 1.281362 0.044 Uiso 1 1 calc R U . . .
N15_1 N 0.3658(2) 0.34468(19) 1.0462(2) 0.0259(7) Uani 1 1 d . . . . .
C16_1 C 0.3108(3) 0.3509(2) 1.1208(2) 0.0287(8) Uani 1 1 d . U . . .
C17_1 C 0.3219(3) 0.3971(2) 1.1704(3) 0.0315(9) Uani 1 1 d . U . . .
C18_1 C 0.3954(3) 0.4351(2) 1.1400(3) 0.0335(9) Uani 1 1 d . U . . .
H18_1 H 0.405053 0.467443 1.170885 0.040 Uiso 1 1 calc R U . . .
C19_1 C 0.4526(3) 0.4251(2) 1.0661(3) 0.0330(9) Uani 1 1 d . U . . .
H19_1 H 0.503615 0.448540 1.045792 0.040 Uiso 1 1 calc R U . . .
C20_1 C 0.4356(3) 0.3800(2) 1.0201(3) 0.0281(8) Uani 1 1 d . U . . .
C21_1 C 0.4954(3) 0.3653(2) 0.9384(2) 0.0279(8) Uani 1 1 d . U . . .
O22_1 O 0.46277(18) 0.33386(16) 0.90159(17) 0.0292(7) Uani 1 1 d . . . . .
N23_1 N 0.5708(2) 0.3849(2) 0.9146(2) 0.0346(9) Uani 1 1 d . . . . .
H23_1 H 0.581798 0.408627 0.946567 0.041 Uiso 1 1 calc R U . . .
N24_1 N 0.6288(2) 0.3317(2) 0.7912(2) 0.0319(8) Uani 1 1 d . . . . .
C25_1 C 0.6357(3) 0.3717(3) 0.8431(3) 0.0351(10) Uani 1 1 d . U . . .
C26_1 C 0.7126(3) 0.4011(3) 0.8243(3) 0.0449(12) Uani 1 1 d . U . . .
H26_1 H 0.719107 0.429706 0.859935 0.054 Uiso 1 1 calc R U . . .
C27_1 C 0.7779(3) 0.3881(3) 0.7543(3) 0.0515(13) Uani 1 1 d . U . . .
H27_1 H 0.830160 0.407479 0.741854 0.062 Uiso 1 1 calc R U . . .
C28_1 C 0.7693(3) 0.3473(3) 0.7013(3) 0.0477(12) Uani 1 1 d . U . . .
H28_1 H 0.814420 0.338873 0.652389 0.057 Uiso 1 1 calc R U . . .
C29_1 C 0.6934(3) 0.3194(3) 0.7219(3) 0.0399(10) Uani 1 1 d . U . . .
N30_1 N 0.5941(2) 0.2534(2) 0.7045(2) 0.0342(9) Uani 1 1 d . . . . .
C31_1 C 0.6737(3) 0.2751(3) 0.6713(3) 0.0376(10) Uani 1 1 d . U . . .
C32_1 C 0.7278(3) 0.2571(3) 0.5970(3) 0.0474(12) Uani 1 1 d . U . . .
H32_1 H 0.782911 0.273226 0.573378 0.057 Uiso 1 1 calc R U . . .
C33_1 C 0.6998(3) 0.2152(3) 0.5580(3) 0.0473(12) Uani 1 1 d . U . . .
H33_1 H 0.736458 0.201346 0.507343 0.057 Uiso 1 1 calc R U . . .
C34_1 C 0.6196(3) 0.1931(3) 0.5917(3) 0.0423(11) Uani 1 1 d . U . . .
H34_1 H 0.601116 0.164022 0.564348 0.051 Uiso 1 1 calc R U . . .
C35_1 C 0.5648(3) 0.2138(3) 0.6668(3) 0.0356(10) Uani 1 1 d . U . . .
N36_1 N 0.4838(2) 0.1943(2) 0.6972(2) 0.0364(9) Uani 1 1 d . . . . .
H36_1 H 0.470513 0.166398 0.669679 0.044 Uiso 1 1 calc R U . . .
C37_1 C 0.4254(3) 0.2133(2) 0.7627(3) 0.0315(9) Uani 1 1 d . U . . .
O38_1 O 0.42864(18) 0.25131(16) 0.81479(17) 0.0318(7) Uani 1 1 d . . . . .
N39_1 N 0.2791(2) 0.22307(19) 0.8440(2) 0.0300(8) Uani 1 1 d . . . . .
C40_1 C 0.3392(3) 0.1915(2) 0.7822(3) 0.0331(9) Uani 1 1 d . U . . .
C41_1 C 0.3224(3) 0.1437(3) 0.7387(3) 0.0403(10) Uani 1 1 d . U . . .
H41_1 H 0.366654 0.122209 0.695230 0.048 Uiso 1 1 calc R U . . .
C42_1 C 0.2417(3) 0.1279(3) 0.7593(3) 0.0425(10) Uani 1 1 d . U . . .
H42_1 H 0.229667 0.094272 0.731177 0.051 Uiso 1 1 calc R U . . .
C43_1 C 0.1764(3) 0.1620(3) 0.8225(3) 0.0394(10) Uani 1 1 d . U . . .
C44_1 C 0.1992(3) 0.2103(2) 0.8623(3) 0.0325(9) Uani 1 1 d . U . . .
C45_1 C 0.0901(3) 0.1511(3) 0.8460(3) 0.0442(10) Uani 1 1 d . U . . .
H45_1 H 0.075299 0.117292 0.819934 0.053 Uiso 1 1 calc R U . . .
C46_1 C 0.0301(3) 0.1871(3) 0.9034(3) 0.0470(11) Uani 1 1 d . U . . .
H46_1 H -0.026647 0.178951 0.917500 0.056 Uiso 1 1 calc R U . . .
N47_1 N 0.1586(2) 0.2981(2) 0.9592(2) 0.0305(8) Uani 1 1 d . . . . .
C48_1 C 0.1349(3) 0.2497(3) 0.9240(3) 0.0352(9) Uani 1 1 d . U . . .
C49_1 C 0.0505(3) 0.2391(3) 0.9449(3) 0.0420(10) Uani 1 1 d . U . . .
C50_1 C -0.0096(3) 0.2810(3) 1.0039(3) 0.0498(11) Uani 1 1 d . U . . .
H50_1 H -0.067207 0.274885 1.020018 0.060 Uiso 1 1 calc R U . . .
C51_1 C 0.0144(3) 0.3304(3) 1.0381(3) 0.0514(12) Uani 1 1 d . U . . .
H51_1 H -0.025943 0.359440 1.077478 0.062 Uiso 1 1 calc R U . . .
C52_1 C 0.1002(3) 0.3376(3) 1.0141(3) 0.0378(10) Uani 1 1 d . U . . .
C53_1 C 0.1347(3) 0.3898(3) 1.0466(3) 0.0429(11) Uani 1 1 d . U . . .
O54_1 O 0.21129(18) 0.38571(16) 1.02776(18) 0.0325(7) Uani 1 1 d . . . . .
N55_1 N 0.0835(3) 0.4369(3) 1.0945(4) 0.077(2) Uani 1 1 d . . . . .
H55_1 H 0.030168 0.434813 1.106813 0.093 Uiso 1 1 calc R U . . .
C56_1 C 0.1077(4) 0.4936(4) 1.1298(5) 0.089(2) Uani 1 1 d . U . . .
H56_1 H 0.167442 0.484333 1.119027 0.107 Uiso 1 1 calc R U . . .
C57_1 C 0.0549(6) 0.4914(5) 1.2141(5) 0.105(3) Uani 1 1 d . U . . .
H57A_1 H -0.003859 0.499880 1.225162 0.158 Uiso 1 1 calc R U . . .
H57C_1 H 0.071001 0.528624 1.237870 0.158 Uiso 1 1 calc R U . . .
H57B_1 H 0.062934 0.444342 1.234776 0.158 Uiso 1 1 calc R U . . .
C58_1 C 0.0985(6) 0.5648(5) 1.0929(6) 0.122(4) Uani 1 1 d . U . . .
H58C_1 H 0.137702 0.564633 1.038443 0.183 Uiso 1 1 calc R U . . .
H58B_1 H 0.110546 0.603678 1.117745 0.183 Uiso 1 1 calc R U . . .
H58A_1 H 0.041391 0.572068 1.098625 0.183 Uiso 1 1 calc R U . . .
C1_2 C 0.5356(5) 1.0140(4) 0.6592(5) 0.081(2) Uani 1 1 d . U . . .
H1A_2 H 0.578312 1.020461 0.606483 0.121 Uiso 1 1 calc R U . . .
H1B_2 H 0.547536 1.042933 0.693257 0.121 Uiso 1 1 calc R U . . .
H1C_2 H 0.480720 1.029210 0.662478 0.121 Uiso 1 1 calc R U . . .
C2_2 C 0.5360(3) 0.9374(3) 0.6822(3) 0.0537(14) Uani 1 1 d . U . . .
H2_2 H 0.586938 0.924978 0.689835 0.064 Uiso 1 1 calc R U . . .
C3_2 C 0.4596(5) 0.9217(4) 0.7553(4) 0.080(2) Uani 1 1 d . U . . .
H3A_2 H 0.409452 0.935147 0.748563 0.119 Uiso 1 1 calc R U . . .
H3B_2 H 0.459253 0.949262 0.796807 0.119 Uiso 1 1 calc R U . . .
H3C_2 H 0.460569 0.870425 0.767848 0.119 Uiso 1 1 calc R U . . .
N4_2 N 0.5383(3) 0.8935(2) 0.6200(3) 0.0458(11) Uani 1 1 d . . . . .
H4_2 H 0.491057 0.887607 0.618017 0.055 Uiso 1 1 calc R U . . .
C5_2 C 0.6073(3) 0.8628(2) 0.5676(3) 0.0339(9) Uani 1 1 d . U . . .
O6_2 O 0.67771(18) 0.87151(16) 0.56353(18) 0.0328(7) Uani 1 1 d . . . . .
N7_2 N 0.6744(2) 0.78672(19) 0.4618(2) 0.0291(8) Uani 1 1 d . . . . .
C8_2 C 0.6008(3) 0.8119(3) 0.5136(3) 0.0339(9) Uani 1 1 d . U . . .
C9_2 C 0.5256(3) 0.7888(3) 0.5187(3) 0.0419(10) Uani 1 1 d . U . . .
H9_2 H 0.473640 0.806947 0.556877 0.050 Uiso 1 1 calc R U . . .
C10_2 C 0.5282(3) 0.7401(3) 0.4680(3) 0.0421(10) Uani 1 1 d . U . . .
H10_2 H 0.477818 0.723197 0.471581 0.051 Uiso 1 1 calc R U . . .
C11_2 C 0.6051(3) 0.7147(3) 0.4104(3) 0.0360(9) Uani 1 1 d . U . . .
C12_2 C 0.6775(3) 0.7400(2) 0.4094(3) 0.0316(8) Uani 1 1 d . U . . .
C13_2 C 0.6132(3) 0.6651(3) 0.3532(3) 0.0428(10) Uani 1 1 d . U . . .
H13_2 H 0.564695 0.646879 0.354020 0.051 Uiso 1 1 calc R U . . .
C14_2 C 0.6885(3) 0.6444(3) 0.2987(3) 0.0437(10) Uani 1 1 d . U . . .
H14_2 H 0.692243 0.611986 0.261304 0.052 Uiso 1 1 calc R U . . .
N15_2 N 0.8263(2) 0.74222(19) 0.3543(2) 0.0286(8) Uani 1 1 d . . . . .
C16_2 C 0.7583(3) 0.7168(2) 0.3517(3) 0.0325(9) Uani 1 1 d . U . . .
C17_2 C 0.7638(3) 0.6700(3) 0.2955(3) 0.0381(10) Uani 1 1 d . U . . .
C18_2 C 0.8453(3) 0.6517(3) 0.2376(3) 0.0431(11) Uani 1 1 d . U . . .
H18_2 H 0.852337 0.620034 0.198356 0.052 Uiso 1 1 calc R U . . .
C19_2 C 0.9127(3) 0.6795(3) 0.2385(3) 0.0397(10) Uani 1 1 d . U . . .
H19_2 H 0.967019 0.668715 0.199059 0.048 Uiso 1 1 calc R U . . .
C20_2 C 0.9014(3) 0.7243(2) 0.2983(3) 0.0327(9) Uani 1 1 d . U . . .
C21_2 C 0.9720(3) 0.7584(2) 0.3034(3) 0.0339(9) Uani 1 1 d . U . . .
O22_2 O 0.94932(19) 0.79149(17) 0.36675(17) 0.0340(7) Uani 1 1 d . . . . .
N23_2 N 1.0448(2) 0.7526(2) 0.2449(2) 0.0379(9) Uani 1 1 d . . . . .
H23_2 H 1.049890 0.725958 0.207032 0.045 Uiso 1 1 calc R U . . .
N24_2 N 1.1175(2) 0.8208(2) 0.2941(2) 0.0371(9) Uani 1 1 d . . . . .
C25_2 C 1.1144(3) 0.7850(3) 0.2378(3) 0.0418(11) Uani 1 1 d . U . . .
C26_2 C 1.1857(3) 0.7792(3) 0.1676(3) 0.0499(12) Uani 1 1 d . U . . .
H26_2 H 1.185100 0.753545 0.127057 0.060 Uiso 1 1 calc R U . . .
C27_2 C 1.2573(4) 0.8114(3) 0.1579(3) 0.0578(14) Uani 1 1 d . U . . .
H27_2 H 1.306058 0.807388 0.110599 0.069 Uiso 1 1 calc R U . . .
C28_2 C 1.2583(3) 0.8494(3) 0.2164(3) 0.0520(12) Uani 1 1 d . U . . .
H28_2 H 1.306806 0.872441 0.209670 0.062 Uiso 1 1 calc R U . . .
C29_2 C 1.1871(3) 0.8530(3) 0.2849(3) 0.0436(11) Uani 1 1 d . U . . .
N30_2 N 1.1004(2) 0.8895(2) 0.4129(2) 0.0372(9) Uani 1 1 d . . . . .
C31_2 C 1.1780(3) 0.8915(3) 0.3532(3) 0.0450(11) Uani 1 1 d . U . . .
C32_2 C 1.2399(3) 0.9267(3) 0.3596(4) 0.0504(12) Uani 1 1 d . U . . .
H32_2 H 1.294062 0.928561 0.318194 0.060 Uiso 1 1 calc R U . . .
C33_2 C 1.2207(3) 0.9589(3) 0.4278(4) 0.0517(12) Uani 1 1 d . U . . .
H33_2 H 1.262254 0.983604 0.433271 0.062 Uiso 1 1 calc R U . . .
C34_2 C 1.1438(3) 0.9561(3) 0.4872(4) 0.0486(12) Uani 1 1 d . U . . .
H34_2 H 1.131745 0.978189 0.534020 0.058 Uiso 1 1 calc R U . . .
C35_2 C 1.0823(3) 0.9203(3) 0.4792(3) 0.0422(10) Uani 1 1 d . U . . .
N36_2 N 1.0044(3) 0.9166(2) 0.5415(3) 0.0427(10) Uani 1 1 d . . . . .
H36_2 H 0.998779 0.933674 0.584826 0.051 Uiso 1 1 calc R U . . .
C37_2 C 0.9399(3) 0.8904(3) 0.5416(3) 0.0347(9) Uani 1 1 d . U . . .
O38_2 O 0.93053(18) 0.86400(17) 0.48549(17) 0.0320(7) Uani 1 1 d . . . . .
N39_2 N 0.8079(2) 0.8423(2) 0.6198(2) 0.0311(8) Uani 1 1 d . . . . .
C40_2 C 0.8637(3) 0.8867(3) 0.6172(3) 0.0337(9) Uani 1 1 d . U . . .
C41_2 C 0.8543(3) 0.9263(3) 0.6800(3) 0.0399(10) Uani 1 1 d . U . . .
H41_2 H 0.896406 0.956747 0.675995 0.048 Uiso 1 1 calc R U . . .
C42_2 C 0.7829(3) 0.9201(3) 0.7477(3) 0.0425(10) Uani 1 1 d . U . . .
H42_2 H 0.773744 0.948469 0.790074 0.051 Uiso 1 1 calc R U . . .
C43_2 C 0.7238(3) 0.8718(3) 0.7536(3) 0.0381(10) Uani 1 1 d . U . . .
C44_2 C 0.7400(3) 0.8332(3) 0.6876(3) 0.0328(9) Uani 1 1 d . U . . .
C45_2 C 0.6498(3) 0.8582(3) 0.8225(3) 0.0448(11) Uani 1 1 d . U . . .
H45_2 H 0.637712 0.884880 0.866698 0.054 Uiso 1 1 calc R U . . .
C46_2 C 0.5974(3) 0.8090(3) 0.8263(3) 0.0439(11) Uani 1 1 d . U . . .
H46_2 H 0.548895 0.801771 0.872803 0.053 Uiso 1 1 calc R U . . .
N47_2 N 0.7056(2) 0.73988(19) 0.6292(2) 0.0287(8) Uani 1 1 d . . . . .
C48_2 C 0.6847(3) 0.7790(2) 0.6923(3) 0.0327(9) Uani 1 1 d . U . . .
C49_2 C 0.6131(3) 0.7669(3) 0.7612(3) 0.0383(10) Uani 1 1 d . U . . .
C50_2 C 0.5623(3) 0.7129(3) 0.7612(3) 0.0442(11) Uani 1 1 d . U . . .
H50_2 H 0.511695 0.704816 0.805473 0.053 Uiso 1 1 calc R U . . .
C51_2 C 0.5849(3) 0.6719(3) 0.6984(3) 0.0430(11) Uani 1 1 d . U . . .
H51_2 H 0.551633 0.634226 0.699027 0.052 Uiso 1 1 calc R U . . .
C52_2 C 0.6584(3) 0.6868(2) 0.6327(3) 0.0348(9) Uani 1 1 d . U . . .
C53_2 C 0.6948(3) 0.6448(3) 0.5604(3) 0.0410(10) Uani 1 1 d . U . . .
O54_2 O 0.7561(2) 0.66750(16) 0.50339(18) 0.0347(7) Uani 1 1 d . . . . .
N55_2 N 0.6590(4) 0.5859(3) 0.5593(3) 0.0761(19) Uani 1 1 d . . . . .
H55_2 H 0.614895 0.573426 0.600753 0.091 Uiso 1 1 calc R U . . .
C56_2 C 0.6896(6) 0.5394(4) 0.4913(5) 0.093(3) Uani 1 1 d . U . . .
H56_2 H 0.721137 0.568667 0.444190 0.112 Uiso 1 1 calc R U . . .
C57_2 C 0.6155(7) 0.5098(5) 0.4866(5) 0.116(3) Uani 1 1 d . U . . .
H57A_2 H 0.582200 0.549156 0.476979 0.174 Uiso 1 1 calc R U . . .
H57B_2 H 0.581027 0.485382 0.534930 0.174 Uiso 1 1 calc R U . . .
H57C_2 H 0.635194 0.475678 0.444848 0.174 Uiso 1 1 calc R U . . .
C58_2 C 0.7459(7) 0.4840(6) 0.4999(6) 0.131(4) Uani 1 1 d . U . . .
H58A_2 H 0.770748 0.454546 0.454155 0.196 Uiso 1 1 calc R U . . .
H58B_2 H 0.714811 0.453828 0.544753 0.196 Uiso 1 1 calc R U . . .
H58C_2 H 0.790093 0.506336 0.506467 0.196 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.52344(10) 0.47149(7) 0.72348(9) 0.0537(4) Uani 1 1 d D U . . .
O2_3 O 0.4749(4) 0.4834(3) 0.8045(3) 0.0989(15) Uani 1 1 d D U . . .
O3_3 O 0.5085(4) 0.4016(2) 0.7139(3) 0.0893(13) Uani 1 1 d D U . . .
O4_3 O 0.4978(3) 0.5203(2) 0.6807(3) 0.0759(12) Uani 1 1 d D U . . .
O5_3 O 0.6077(3) 0.4814(2) 0.7055(3) 0.0657(11) Uani 1 1 d D U . . .
Cl1_4 Cl -0.16975(10) 0.46788(9) 1.14942(11) 0.0682(5) Uani 1 1 d D . . . .
O2_4 O -0.2356(5) 0.4803(6) 1.2295(6) 0.260(7) Uani 1 1 d D . . . .
O3_4 O -0.1736(4) 0.4003(3) 1.1242(4) 0.118(2) Uani 1 1 d D . . . .
O4_4 O -0.0910(3) 0.4763(3) 1.1458(4) 0.107(2) Uani 1 1 d D . . . .
O5_4 O -0.1889(5) 0.5247(4) 1.1100(6) 0.179(4) Uani 1 1 d D . . . .
Cl1_5 Cl 0.65439(18) 1.04296(13) 0.41588(15) 0.1080(9) Uani 1 1 d D . . . .
O2_5 O 0.6367(6) 1.0794(5) 0.3627(5) 0.170(4) Uani 1 1 d D . . . .
O3_5 O 0.5717(7) 1.0622(7) 0.4774(7) 0.308(9) Uani 1 1 d D . . . .
O4_5 O 0.6641(6) 0.9698(4) 0.4082(6) 0.168(4) Uani 1 1 d D . . . .
O5_5 O 0.7081(7) 1.0660(6) 0.4408(7) 0.264(7) Uani 1 1 d D . . . .
Cl1_6 Cl 0.99579(9) 0.98120(7) 0.26084(8) 0.0467(3) Uani 1 1 d D . . . .
O2_6 O 1.0215(3) 1.0515(2) 0.2403(3) 0.0752(14) Uani 1 1 d D . . . .
O3_6 O 0.9128(3) 0.9782(3) 0.2678(3) 0.0926(17) Uani 1 1 d D . . . .
O4_6 O 0.9915(3) 0.9627(2) 0.3343(2) 0.0642(12) Uani 1 1 d D . . . .
O5_6 O 1.0460(4) 0.9307(3) 0.2062(3) 0.103(2) Uani 1 1 d D . . . .
S1_7 S 0.49050(7) 0.15164(6) 0.94241(7) 0.0356(3) Uani 1 1 d . . . . .
O2_7 O 0.40856(19) 0.18752(17) 0.97247(19) 0.0392(8) Uani 1 1 d . . . . .
O3_7 O 0.5490(2) 0.1804(2) 0.8710(2) 0.0582(11) Uani 1 1 d . . . . .
O4_7 O 0.5202(3) 0.1351(2) 0.9976(2) 0.0622(11) Uani 1 1 d . . . . .
C5_7 C 0.4705(5) 0.0638(4) 0.9180(4) 0.0700(19) Uani 1 1 d . . . . .
F6_7 F 0.4369(4) 0.0744(3) 0.8688(3) 0.1182(19) Uani 1 1 d . . . . .
F7_7 F 0.4204(3) 0.0296(2) 0.9765(3) 0.1097(18) Uani 1 1 d . . . . .
F8_7 F 0.5418(3) 0.0260(2) 0.8828(3) 0.1152(19) Uani 1 1 d . . . . .
S1_8 S 0.99015(8) 0.67907(8) 0.50183(8) 0.0492(4) Uani 1 1 d . . . . .
O2_8 O 0.9066(2) 0.7073(2) 0.5193(2) 0.0456(9) Uani 1 1 d . . . . .
O3_8 O 1.0554(2) 0.7221(2) 0.4484(2) 0.0525(10) Uani 1 1 d . . . . .
O4_8 O 0.9995(3) 0.6494(3) 0.5663(3) 0.0844(17) Uani 1 1 d . . . . .
C5_8 C 0.9985(4) 0.5992(3) 0.4442(4) 0.0632(17) Uani 1 1 d . . . . .
F6_8 F 0.9881(4) 0.6204(2) 0.3831(3) 0.1119(18) Uani 1 1 d . . . . .
F7_8 F 0.9402(3) 0.5551(2) 0.4853(3) 0.1012(16) Uani 1 1 d . . . . .
F8_8 F 1.0717(3) 0.5666(2) 0.4224(3) 0.115(2) Uani 1 1 d . . . . .


_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 O5 2.519(3) . ?
La1 O6_1 2.521(3) . ?
La1 O2_7 2.548(3) . ?
La1 O54_1 2.569(3) . ?
La1 O38_1 2.593(3) . ?
La1 O22_1 2.597(3) . ?
La1 N7_1 2.709(4) . ?
La1 N47_1 2.729(4) . ?
La1 N15_1 2.730(3) . ?
La1 N39_1 2.756(4) . ?
La1 Cu2 3.6078(6) . ?
Cu2 O38_1 1.900(3) . ?
Cu2 O22_1 1.914(3) . ?
Cu2 N24_1 1.918(4) . ?
Cu2 N30_1 1.918(4) . ?
La3 O6 2.517(3) . ?
La3 O2_8 2.535(3) . ?
La3 O6_2 2.550(3) . ?
La3 O54_2 2.558(3) . ?
La3 O22_2 2.584(3) . ?
La3 O38_2 2.593(3) . ?
La3 N7_2 2.711(4) . ?
La3 N47_2 2.724(4) . ?
La3 N15_2 2.728(4) . ?
La3 N39_2 2.743(4) . ?
La3 Cu4 3.6023(6) . ?
Cu4 O22_2 1.896(3) . ?
Cu4 O38_2 1.912(3) . ?
Cu4 N30_2 1.916(4) . ?
Cu4 N24_2 1.917(4) . ?
O5 H5A 0.8713 . ?
O5 H5B 0.8713 . ?
O6 H6A 0.8767 . ?
O6 H6B 0.8768 . ?
C1_1 C2_1 1.473(12) . ?
C1_1 H1C_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1A_1 0.9800 . ?
C2_1 C3_1 1.475(14) . ?
C2_1 N4_1 1.509(9) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
N4_1 C5_1 1.314(6) . ?
N4_1 H4_1 0.8800 . ?
C5_1 O6_1 1.234(6) . ?
C5_1 C8_1 1.498(7) . ?
N7_1 C8_1 1.341(6) . ?
N7_1 C12_1 1.351(6) . ?
C8_1 C9_1 1.398(7) . ?
C9_1 C10_1 1.379(7) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.404(7) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.422(6) . ?
C11_1 C13_1 1.432(7) . ?
C12_1 C16_1 1.430(6) . ?
C13_1 C14_1 1.350(7) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C17_1 1.439(6) . ?
C14_1 H14_1 0.9500 . ?
N15_1 C20_1 1.332(5) . ?
N15_1 C16_1 1.355(5) . ?
C16_1 C17_1 1.414(6) . ?
C17_1 C18_1 1.411(6) . ?
C18_1 C19_1 1.362(6) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.402(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.501(6) . ?
C21_1 O22_1 1.291(5) . ?
C21_1 N23_1 1.293(5) . ?
N23_1 C25_1 1.383(6) . ?
N23_1 H23_1 0.8800 . ?
N24_1 C25_1 1.342(6) . ?
N24_1 C29_1 1.350(6) . ?
C25_1 C26_1 1.405(6) . ?
C26_1 C27_1 1.368(7) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.384(8) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.370(7) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C31_1 1.490(7) . ?
N30_1 C35_1 1.349(6) . ?
N30_1 C31_1 1.361(6) . ?
C31_1 C32_1 1.383(7) . ?
C32_1 C33_1 1.377(8) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.373(7) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.411(6) . ?
C34_1 H34_1 0.9500 . ?
C35_1 N36_1 1.371(6) . ?
N36_1 C37_1 1.289(6) . ?
N36_1 H36_1 0.8800 . ?
C37_1 O38_1 1.294(5) . ?
C37_1 C40_1 1.500(6) . ?
N39_1 C40_1 1.339(6) . ?
N39_1 C44_1 1.348(6) . ?
C40_1 C41_1 1.396(6) . ?
C41_1 C42_1 1.369(7) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.409(7) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.412(6) . ?
C43_1 C45_1 1.432(7) . ?
C44_1 C48_1 1.435(7) . ?
C45_1 C46_1 1.331(7) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C49_1 1.457(7) . ?
C46_1 H46_1 0.9500 . ?
N47_1 C52_1 1.328(6) . ?
N47_1 C48_1 1.359(6) . ?
C48_1 C49_1 1.407(7) . ?
C49_1 C50_1 1.404(7) . ?
C50_1 C51_1 1.363(8) . ?
C50_1 H50_1 0.9500 . ?
C51_1 C52_1 1.408(7) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.495(7) . ?
C53_1 O54_1 1.251(5) . ?
C53_1 N55_1 1.303(6) . ?
N55_1 C56_1 1.479(8) . ?
N55_1 H55_1 0.8800 . ?
C56_1 C57_1 1.492(12) . ?
C56_1 C58_1 1.519(13) . ?
C56_1 H56_1 1.0000 . ?
C57_1 H57A_1 0.9800 . ?
C57_1 H57C_1 0.9800 . ?
C57_1 H57B_1 0.9800 . ?
C58_1 H58C_1 0.9800 . ?
C58_1 H58B_1 0.9800 . ?
C58_1 H58A_1 0.9800 . ?
C1_2 C2_2 1.482(9) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 N4_2 1.483(7) . ?
C2_2 C3_2 1.509(9) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
N4_2 C5_2 1.320(6) . ?
N4_2 H4_2 0.8800 . ?
C5_2 O6_2 1.251(5) . ?
C5_2 C8_2 1.501(6) . ?
N7_2 C8_2 1.327(6) . ?
N7_2 C12_2 1.359(6) . ?
C8_2 C9_2 1.405(6) . ?
C9_2 C10_2 1.361(7) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.405(7) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.403(6) . ?
C11_2 C13_2 1.438(7) . ?
C12_2 C16_2 1.437(7) . ?
C13_2 C14_2 1.340(7) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C17_2 1.437(7) . ?
C14_2 H14_2 0.9500 . ?
N15_2 C20_2 1.336(6) . ?
N15_2 C16_2 1.361(6) . ?
C16_2 C17_2 1.403(6) . ?
C17_2 C18_2 1.424(7) . ?
C18_2 C19_2 1.356(7) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.404(6) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.500(7) . ?
C21_2 O22_2 1.294(5) . ?
C21_2 N23_2 1.298(6) . ?
N23_2 C25_2 1.372(6) . ?
N23_2 H23_2 0.8800 . ?
N24_2 C25_2 1.340(7) . ?
N24_2 C29_2 1.358(6) . ?
C25_2 C26_2 1.402(7) . ?
C26_2 C27_2 1.388(8) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.383(9) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.380(7) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C31_2 1.486(8) . ?
N30_2 C35_2 1.337(7) . ?
N30_2 C31_2 1.363(6) . ?
C31_2 C32_2 1.382(7) . ?
C32_2 C33_2 1.379(8) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.353(8) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.399(7) . ?
C34_2 H34_2 0.9500 . ?
C35_2 N36_2 1.389(7) . ?
N36_2 C37_2 1.286(6) . ?
N36_2 H36_2 0.8800 . ?
C37_2 O38_2 1.305(5) . ?
C37_2 C40_2 1.504(7) . ?
N39_2 C40_2 1.327(6) . ?
N39_2 C44_2 1.357(6) . ?
C40_2 C41_2 1.404(6) . ?
C41_2 C42_2 1.379(7) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.402(7) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.414(6) . ?
C43_2 C45_2 1.437(7) . ?
C44_2 C48_2 1.438(6) . ?
C45_2 C46_2 1.336(7) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C49_2 1.437(7) . ?
C46_2 H46_2 0.9500 . ?
N47_2 C52_2 1.328(6) . ?
N47_2 C48_2 1.355(6) . ?
C48_2 C49_2 1.409(6) . ?
C49_2 C50_2 1.406(7) . ?
C50_2 C51_2 1.366(7) . ?
C50_2 H50_2 0.9500 . ?
C51_2 C52_2 1.405(7) . ?
C51_2 H51_2 0.9500 . ?
C52_2 C53_2 1.503(7) . ?
C53_2 O54_2 1.248(6) . ?
C53_2 N55_2 1.318(6) . ?
N55_2 C56_2 1.490(9) . ?
N55_2 H55_2 0.8800 . ?
C56_2 C58_2 1.452(13) . ?
C56_2 C57_2 1.517(12) . ?
C56_2 H56_2 1.0000 . ?
C57_2 H57A_2 0.9800 . ?
C57_2 H57B_2 0.9800 . ?
C57_2 H57C_2 0.9800 . ?
C58_2 H58A_2 0.9800 . ?
C58_2 H58B_2 0.9800 . ?
C58_2 H58C_2 0.9800 . ?
Cl1_3 O3_3 1.391(4) . ?
Cl1_3 O4_3 1.399(4) . ?
Cl1_3 O5_3 1.415(4) . ?
Cl1_3 O2_3 1.448(6) . ?
Cl1_4 O3_4 1.397(5) . ?
Cl1_4 O5_4 1.397(6) . ?
Cl1_4 O4_4 1.402(4) . ?
Cl1_4 O2_4 1.500(9) . ?
Cl1_5 O5_5 1.357(8) . ?
Cl1_5 O2_5 1.358(7) . ?
Cl1_5 O4_5 1.376(7) . ?
Cl1_5 O3_5 1.468(10) . ?
Cl1_6 O5_6 1.403(5) . ?
Cl1_6 O2_6 1.405(4) . ?
Cl1_6 O4_6 1.430(4) . ?
Cl1_6 O3_6 1.438(5) . ?
S1_7 O4_7 1.414(4) . ?
S1_7 O3_7 1.429(4) . ?
S1_7 O2_7 1.446(3) . ?
S1_7 C5_7 1.835(7) . ?
C5_7 F7_7 1.274(9) . ?
C5_7 F8_7 1.323(8) . ?
C5_7 F6_7 1.344(8) . ?
S1_8 O4_8 1.427(4) . ?
S1_8 O3_8 1.439(4) . ?
S1_8 O2_8 1.446(3) . ?
S1_8 C5_8 1.872(7) . ?
C5_8 F8_8 1.302(7) . ?
C5_8 F7_8 1.314(7) . ?
C5_8 F6_8 1.327(8) . ?

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
O5 La1 O6_1 143.49(11) . . ?
O5 La1 O2_7 139.30(11) . . ?
O6_1 La1 O2_7 71.34(11) . . ?
O5 La1 O54_1 69.11(11) . . ?
O6_1 La1 O54_1 102.65(10) . . ?
O2_7 La1 O54_1 136.77(10) . . ?
O5 La1 O38_1 74.71(11) . . ?
O6_1 La1 O38_1 105.34(10) . . ?
O2_7 La1 O38_1 74.90(10) . . ?
O54_1 La1 O38_1 143.78(10) . . ?
O5 La1 O22_1 69.72(10) . . ?
O6_1 La1 O22_1 143.26(10) . . ?
O2_7 La1 O22_1 72.11(10) . . ?
O54_1 La1 O22_1 106.32(9) . . ?
O38_1 La1 O22_1 61.01(9) . . ?
O5 La1 N7_1 133.00(11) . . ?
O6_1 La1 N7_1 59.41(11) . . ?
O2_7 La1 N7_1 76.55(11) . . ?
O54_1 La1 N7_1 64.87(11) . . ?
O38_1 La1 N7_1 150.89(11) . . ?
O22_1 La1 N7_1 114.69(10) . . ?
O5 La1 N47_1 80.06(11) . . ?
O6_1 La1 N47_1 66.14(11) . . ?
O2_7 La1 N47_1 137.34(11) . . ?
O54_1 La1 N47_1 59.49(10) . . ?
O38_1 La1 N47_1 112.93(10) . . ?
O22_1 La1 N47_1 149.74(10) . . ?
N7_1 La1 N47_1 84.80(11) . . ?
O5 La1 N15_1 95.67(11) . . ?
O6_1 La1 N15_1 114.89(10) . . ?
O2_7 La1 N15_1 75.36(11) . . ?
O54_1 La1 N15_1 68.76(10) . . ?
O38_1 La1 N15_1 117.56(10) . . ?
O22_1 La1 N15_1 58.00(9) . . ?
N7_1 La1 N15_1 59.31(10) . . ?
N47_1 La1 N15_1 126.07(11) . . ?
O5 La1 N39_1 83.68(11) . . ?
O6_1 La1 N39_1 67.61(10) . . ?
O2_7 La1 N39_1 101.81(11) . . ?
O54_1 La1 N39_1 115.55(10) . . ?
O38_1 La1 N39_1 57.33(10) . . ?
O22_1 La1 N39_1 117.17(10) . . ?
N7_1 La1 N39_1 124.57(11) . . ?
N47_1 La1 N39_1 58.89(11) . . ?
N15_1 La1 N39_1 174.86(10) . . ?
O5 La1 Cu2 71.98(8) . . ?
O6_1 La1 Cu2 126.07(8) . . ?
O2_7 La1 Cu2 68.06(7) . . ?
O54_1 La1 Cu2 131.26(7) . . ?
O38_1 La1 Cu2 30.45(7) . . ?
O22_1 La1 Cu2 30.79(6) . . ?
N7_1 La1 Cu2 136.62(7) . . ?
N47_1 La1 Cu2 138.50(8) . . ?
N15_1 La1 Cu2 87.37(7) . . ?
N39_1 La1 Cu2 87.58(8) . . ?
O38_1 Cu2 O22_1 87.40(12) . . ?
O38_1 Cu2 N24_1 176.49(15) . . ?
O22_1 Cu2 N24_1 93.60(14) . . ?
O38_1 Cu2 N30_1 93.79(15) . . ?
O22_1 Cu2 N30_1 174.61(15) . . ?
N24_1 Cu2 N30_1 84.90(16) . . ?
O38_1 Cu2 La1 43.75(9) . . ?
O22_1 Cu2 La1 44.01(8) . . ?
N24_1 Cu2 La1 137.53(11) . . ?
N30_1 Cu2 La1 137.53(12) . . ?
O6 La3 O2_8 140.85(11) . . ?
O6 La3 O6_2 69.54(11) . . ?
O2_8 La3 O6_2 137.18(11) . . ?
O6 La3 O54_2 138.43(11) . . ?
O2_8 La3 O54_2 72.12(11) . . ?
O6_2 La3 O54_2 103.79(10) . . ?
O6 La3 O22_2 73.09(11) . . ?
O2_8 La3 O22_2 74.70(11) . . ?
O6_2 La3 O22_2 142.54(10) . . ?
O54_2 La3 O22_2 105.72(10) . . ?
O6 La3 O38_2 73.79(11) . . ?
O2_8 La3 O38_2 71.40(11) . . ?
O6_2 La3 O38_2 105.12(10) . . ?
O54_2 La3 O38_2 143.35(10) . . ?
O22_2 La3 O38_2 60.89(10) . . ?
O6 La3 N7_2 76.57(11) . . ?
O2_8 La3 N7_2 137.89(11) . . ?
O6_2 La3 N7_2 59.78(10) . . ?
O54_2 La3 N7_2 65.86(11) . . ?
O22_2 La3 N7_2 113.69(10) . . ?
O38_2 La3 N7_2 150.08(10) . . ?
O6 La3 N47_2 134.50(11) . . ?
O2_8 La3 N47_2 77.76(11) . . ?
O6_2 La3 N47_2 65.06(10) . . ?
O54_2 La3 N47_2 59.40(10) . . ?
O22_2 La3 N47_2 151.84(10) . . ?
O38_2 La3 N47_2 115.10(10) . . ?
N7_2 La3 N47_2 83.40(11) . . ?
O6 La3 N15_2 78.80(11) . . ?
O2_8 La3 N15_2 101.87(12) . . ?
O6_2 La3 N15_2 116.04(10) . . ?
O54_2 La3 N15_2 67.42(10) . . ?
O22_2 La3 N15_2 57.55(10) . . ?
O38_2 La3 N15_2 117.36(10) . . ?
N7_2 La3 N15_2 59.55(11) . . ?
N47_2 La3 N15_2 124.17(11) . . ?
O6 La3 N39_2 102.04(11) . . ?
O2_8 La3 N39_2 74.10(12) . . ?
O6_2 La3 N39_2 68.98(10) . . ?
O54_2 La3 N39_2 113.88(11) . . ?
O22_2 La3 N39_2 117.51(10) . . ?
O38_2 La3 N39_2 58.30(10) . . ?
N7_2 La3 N39_2 125.78(11) . . ?
N47_2 La3 N39_2 58.89(11) . . ?
N15_2 La3 N39_2 174.67(11) . . ?
O6 La3 Cu4 73.93(8) . . ?
O2_8 La3 Cu4 67.02(8) . . ?
O6_2 La3 Cu4 130.24(7) . . ?
O54_2 La3 Cu4 125.92(7) . . ?
O22_2 La3 Cu4 30.39(7) . . ?
O38_2 La3 Cu4 30.81(7) . . ?
N7_2 La3 Cu4 139.56(8) . . ?
N47_2 La3 Cu4 136.98(8) . . ?
N15_2 La3 Cu4 87.81(8) . . ?
N39_2 La3 Cu4 87.38(8) . . ?
O22_2 Cu4 O38_2 87.10(13) . . ?
O22_2 Cu4 N30_2 178.44(16) . . ?
O38_2 Cu4 N30_2 93.77(16) . . ?
O22_2 Cu4 N24_2 93.84(16) . . ?
O38_2 Cu4 N24_2 176.53(16) . . ?
N30_2 Cu4 N24_2 85.21(18) . . ?
O22_2 Cu4 La3 43.59(9) . . ?
O38_2 Cu4 La3 44.01(9) . . ?
N30_2 Cu4 La3 137.44(13) . . ?
N24_2 Cu4 La3 137.27(13) . . ?
La1 O5 H5A 109.3 . . ?
La1 O5 H5B 109.4 . . ?
H5A O5 H5B 104.5 . . ?
La3 O6 H6A 109.7 . . ?
La3 O6 H6B 109.5 . . ?
H6A O6 H6B 104.2 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1C_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
H1C_1 C1_1 H1A_1 109.5 . . ?
H1B_1 C1_1 H1A_1 109.5 . . ?
C1_1 C2_1 C3_1 114.5(8) . . ?
C1_1 C2_1 N4_1 108.2(8) . . ?
C3_1 C2_1 N4_1 109.2(8) . . ?
C1_1 C2_1 H2_1 108.3 . . ?
C3_1 C2_1 H2_1 108.3 . . ?
N4_1 C2_1 H2_1 108.3 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C5_1 N4_1 C2_1 121.9(5) . . ?
C5_1 N4_1 H4_1 119.1 . . ?
C2_1 N4_1 H4_1 119.1 . . ?
O6_1 C5_1 N4_1 121.2(5) . . ?
O6_1 C5_1 C8_1 119.1(4) . . ?
N4_1 C5_1 C8_1 119.7(5) . . ?
C5_1 O6_1 La1 126.8(3) . . ?
C8_1 N7_1 C12_1 119.2(4) . . ?
C8_1 N7_1 La1 118.8(3) . . ?
C12_1 N7_1 La1 119.3(3) . . ?
N7_1 C8_1 C9_1 122.0(4) . . ?
N7_1 C8_1 C5_1 111.2(4) . . ?
C9_1 C8_1 C5_1 126.8(4) . . ?
C10_1 C9_1 C8_1 119.3(4) . . ?
C10_1 C9_1 H9_1 120.3 . . ?
C8_1 C9_1 H9_1 120.3 . . ?
C9_1 C10_1 C11_1 120.0(5) . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 117.1(4) . . ?
C10_1 C11_1 C13_1 124.1(4) . . ?
C12_1 C11_1 C13_1 118.8(4) . . ?
N7_1 C12_1 C11_1 122.3(4) . . ?
N7_1 C12_1 C16_1 117.5(4) . . ?
C11_1 C12_1 C16_1 120.2(4) . . ?
C14_1 C13_1 C11_1 121.1(4) . . ?
C14_1 C13_1 H13_1 119.5 . . ?
C11_1 C13_1 H13_1 119.5 . . ?
C13_1 C14_1 C17_1 121.3(4) . . ?
C13_1 C14_1 H14_1 119.3 . . ?
C17_1 C14_1 H14_1 119.3 . . ?
C20_1 N15_1 C16_1 118.4(4) . . ?
C20_1 N15_1 La1 121.9(3) . . ?
C16_1 N15_1 La1 118.4(3) . . ?
N15_1 C16_1 C17_1 122.5(4) . . ?
N15_1 C16_1 C12_1 118.1(4) . . ?
C17_1 C16_1 C12_1 119.3(4) . . ?
C18_1 C17_1 C16_1 117.2(4) . . ?
C18_1 C17_1 C14_1 123.6(4) . . ?
C16_1 C17_1 C14_1 119.1(4) . . ?
C19_1 C18_1 C17_1 119.6(4) . . ?
C19_1 C18_1 H18_1 120.2 . . ?
C17_1 C18_1 H18_1 120.2 . . ?
C18_1 C19_1 C20_1 119.5(4) . . ?
C18_1 C19_1 H19_1 120.2 . . ?
C20_1 C19_1 H19_1 120.2 . . ?
N15_1 C20_1 C19_1 122.6(4) . . ?
N15_1 C20_1 C21_1 114.3(4) . . ?
C19_1 C20_1 C21_1 123.1(4) . . ?
O22_1 C21_1 N23_1 129.1(4) . . ?
O22_1 C21_1 C20_1 113.6(4) . . ?
N23_1 C21_1 C20_1 117.3(4) . . ?
C21_1 O22_1 Cu2 122.7(3) . . ?
C21_1 O22_1 La1 129.9(3) . . ?
Cu2 O22_1 La1 105.21(12) . . ?
C21_1 N23_1 C25_1 125.5(4) . . ?
C21_1 N23_1 H23_1 117.3 . . ?
C25_1 N23_1 H23_1 117.3 . . ?
C25_1 N24_1 C29_1 121.9(4) . . ?
C25_1 N24_1 Cu2 124.5(3) . . ?
C29_1 N24_1 Cu2 113.6(3) . . ?
N24_1 C25_1 N23_1 123.2(4) . . ?
N24_1 C25_1 C26_1 118.5(4) . . ?
N23_1 C25_1 C26_1 118.3(4) . . ?
C27_1 C26_1 C25_1 119.5(5) . . ?
C27_1 C26_1 H26_1 120.3 . . ?
C25_1 C26_1 H26_1 120.3 . . ?
C26_1 C27_1 C28_1 121.1(5) . . ?
C26_1 C27_1 H27_1 119.5 . . ?
C28_1 C27_1 H27_1 119.5 . . ?
C29_1 C28_1 C27_1 117.7(5) . . ?
C29_1 C28_1 H28_1 121.2 . . ?
C27_1 C28_1 H28_1 121.2 . . ?
N24_1 C29_1 C28_1 121.4(5) . . ?
N24_1 C29_1 C31_1 114.3(4) . . ?
C28_1 C29_1 C31_1 124.2(5) . . ?
C35_1 N30_1 C31_1 121.8(4) . . ?
C35_1 N30_1 Cu2 124.5(3) . . ?
C31_1 N30_1 Cu2 113.6(3) . . ?
N30_1 C31_1 C32_1 120.9(5) . . ?
N30_1 C31_1 C29_1 113.5(4) . . ?
C32_1 C31_1 C29_1 125.7(5) . . ?
C33_1 C32_1 C31_1 118.3(5) . . ?
C33_1 C32_1 H32_1 120.8 . . ?
C31_1 C32_1 H32_1 120.8 . . ?
C34_1 C33_1 C32_1 120.8(5) . . ?
C34_1 C33_1 H33_1 119.6 . . ?
C32_1 C33_1 H33_1 119.6 . . ?
C33_1 C34_1 C35_1 119.9(5) . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C35_1 C34_1 H34_1 120.0 . . ?
N30_1 C35_1 N36_1 123.2(4) . . ?
N30_1 C35_1 C34_1 118.2(4) . . ?
N36_1 C35_1 C34_1 118.5(4) . . ?
C37_1 N36_1 C35_1 125.5(4) . . ?
C37_1 N36_1 H36_1 117.3 . . ?
C35_1 N36_1 H36_1 117.3 . . ?
N36_1 C37_1 O38_1 129.8(4) . . ?
N36_1 C37_1 C40_1 116.9(4) . . ?
O38_1 C37_1 C40_1 113.3(4) . . ?
C37_1 O38_1 Cu2 123.2(3) . . ?
C37_1 O38_1 La1 130.9(3) . . ?
Cu2 O38_1 La1 105.80(12) . . ?
C40_1 N39_1 C44_1 118.1(4) . . ?
C40_1 N39_1 La1 121.2(3) . . ?
C44_1 N39_1 La1 119.1(3) . . ?
N39_1 C40_1 C41_1 122.6(4) . . ?
N39_1 C40_1 C37_1 114.3(4) . . ?
C41_1 C40_1 C37_1 123.1(4) . . ?
C42_1 C41_1 C40_1 119.5(5) . . ?
C42_1 C41_1 H41_1 120.3 . . ?
C40_1 C41_1 H41_1 120.3 . . ?
C41_1 C42_1 C43_1 119.6(4) . . ?
C41_1 C42_1 H42_1 120.2 . . ?
C43_1 C42_1 H42_1 120.2 . . ?
C42_1 C43_1 C44_1 116.9(4) . . ?
C42_1 C43_1 C45_1 123.4(4) . . ?
C44_1 C43_1 C45_1 119.7(5) . . ?
N39_1 C44_1 C43_1 123.2(4) . . ?
N39_1 C44_1 C48_1 117.8(4) . . ?
C43_1 C44_1 C48_1 119.0(4) . . ?
C46_1 C45_1 C43_1 121.6(5) . . ?
C46_1 C45_1 H45_1 119.2 . . ?
C43_1 C45_1 H45_1 119.2 . . ?
C45_1 C46_1 C49_1 120.7(5) . . ?
C45_1 C46_1 H46_1 119.6 . . ?
C49_1 C46_1 H46_1 119.6 . . ?
C52_1 N47_1 C48_1 118.9(4) . . ?
C52_1 N47_1 La1 118.8(3) . . ?
C48_1 N47_1 La1 119.5(3) . . ?
N47_1 C48_1 C49_1 122.1(5) . . ?
N47_1 C48_1 C44_1 117.7(4) . . ?
C49_1 C48_1 C44_1 120.1(4) . . ?
C50_1 C49_1 C48_1 117.5(4) . . ?
C50_1 C49_1 C46_1 123.6(5) . . ?
C48_1 C49_1 C46_1 118.9(5) . . ?
C51_1 C50_1 C49_1 120.2(5) . . ?
C51_1 C50_1 H50_1 119.9 . . ?
C49_1 C50_1 H50_1 119.9 . . ?
C50_1 C51_1 C52_1 118.8(5) . . ?
C50_1 C51_1 H51_1 120.6 . . ?
C52_1 C51_1 H51_1 120.6 . . ?
N47_1 C52_1 C51_1 122.5(5) . . ?
N47_1 C52_1 C53_1 113.4(4) . . ?
C51_1 C52_1 C53_1 124.1(5) . . ?
O54_1 C53_1 N55_1 122.7(5) . . ?
O54_1 C53_1 C52_1 118.7(4) . . ?
N55_1 C53_1 C52_1 118.6(4) . . ?
C53_1 O54_1 La1 125.9(3) . . ?
C53_1 N55_1 C56_1 125.4(5) . . ?
C53_1 N55_1 H55_1 117.3 . . ?
C56_1 N55_1 H55_1 117.3 . . ?
N55_1 C56_1 C57_1 109.1(7) . . ?
N55_1 C56_1 C58_1 107.9(7) . . ?
C57_1 C56_1 C58_1 113.0(6) . . ?
N55_1 C56_1 H56_1 108.9 . . ?
C57_1 C56_1 H56_1 108.9 . . ?
C58_1 C56_1 H56_1 108.9 . . ?
C56_1 C57_1 H57A_1 109.5 . . ?
C56_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
C56_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
H57C_1 C57_1 H57B_1 109.5 . . ?
C56_1 C58_1 H58C_1 109.5 . . ?
C56_1 C58_1 H58B_1 109.5 . . ?
H58C_1 C58_1 H58B_1 109.5 . . ?
C56_1 C58_1 H58A_1 109.5 . . ?
H58C_1 C58_1 H58A_1 109.5 . . ?
H58B_1 C58_1 H58A_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C1_2 C2_2 N4_2 108.5(6) . . ?
C1_2 C2_2 C3_2 111.4(5) . . ?
N4_2 C2_2 C3_2 109.5(5) . . ?
C1_2 C2_2 H2_2 109.2 . . ?
N4_2 C2_2 H2_2 109.2 . . ?
C3_2 C2_2 H2_2 109.2 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C5_2 N4_2 C2_2 123.6(4) . . ?
C5_2 N4_2 H4_2 118.2 . . ?
C2_2 N4_2 H4_2 118.2 . . ?
O6_2 C5_2 N4_2 122.6(4) . . ?
O6_2 C5_2 C8_2 118.4(4) . . ?
N4_2 C5_2 C8_2 118.9(4) . . ?
C5_2 O6_2 La3 125.5(3) . . ?
C8_2 N7_2 C12_2 119.2(4) . . ?
C8_2 N7_2 La3 118.8(3) . . ?
C12_2 N7_2 La3 119.0(3) . . ?
N7_2 C8_2 C9_2 122.0(4) . . ?
N7_2 C8_2 C5_2 113.2(4) . . ?
C9_2 C8_2 C5_2 124.7(4) . . ?
C10_2 C9_2 C8_2 119.0(5) . . ?
C10_2 C9_2 H9_2 120.5 . . ?
C8_2 C9_2 H9_2 120.5 . . ?
C9_2 C10_2 C11_2 120.3(5) . . ?
C9_2 C10_2 H10_2 119.8 . . ?
C11_2 C10_2 H10_2 119.8 . . ?
C12_2 C11_2 C10_2 117.2(4) . . ?
C12_2 C11_2 C13_2 118.9(5) . . ?
C10_2 C11_2 C13_2 123.8(4) . . ?
N7_2 C12_2 C11_2 122.1(4) . . ?
N7_2 C12_2 C16_2 117.6(4) . . ?
C11_2 C12_2 C16_2 120.3(4) . . ?
C14_2 C13_2 C11_2 120.7(5) . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C11_2 C13_2 H13_2 119.6 . . ?
C13_2 C14_2 C17_2 121.8(5) . . ?
C13_2 C14_2 H14_2 119.1 . . ?
C17_2 C14_2 H14_2 119.1 . . ?
C20_2 N15_2 C16_2 118.1(4) . . ?
C20_2 N15_2 La3 121.1(3) . . ?
C16_2 N15_2 La3 118.5(3) . . ?
N15_2 C16_2 C17_2 123.0(4) . . ?
N15_2 C16_2 C12_2 117.7(4) . . ?
C17_2 C16_2 C12_2 119.2(4) . . ?
C16_2 C17_2 C18_2 116.7(4) . . ?
C16_2 C17_2 C14_2 119.0(5) . . ?
C18_2 C17_2 C14_2 124.2(4) . . ?
C19_2 C18_2 C17_2 120.1(5) . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C18_2 C19_2 C20_2 119.2(5) . . ?
C18_2 C19_2 H19_2 120.4 . . ?
C20_2 C19_2 H19_2 120.4 . . ?
N15_2 C20_2 C19_2 122.8(4) . . ?
N15_2 C20_2 C21_2 114.2(4) . . ?
C19_2 C20_2 C21_2 123.0(4) . . ?
O22_2 C21_2 N23_2 129.6(4) . . ?
O22_2 C21_2 C20_2 113.0(4) . . ?
N23_2 C21_2 C20_2 117.4(4) . . ?
C21_2 O22_2 Cu4 123.3(3) . . ?
C21_2 O22_2 La3 130.1(3) . . ?
Cu4 O22_2 La3 106.02(13) . . ?
C21_2 N23_2 C25_2 124.9(4) . . ?
C21_2 N23_2 H23_2 117.6 . . ?
C25_2 N23_2 H23_2 117.6 . . ?
C25_2 N24_2 C29_2 122.2(4) . . ?
C25_2 N24_2 Cu4 124.5(3) . . ?
C29_2 N24_2 Cu4 113.2(4) . . ?
N24_2 C25_2 N23_2 123.6(4) . . ?
N24_2 C25_2 C26_2 119.0(5) . . ?
N23_2 C25_2 C26_2 117.4(5) . . ?
C27_2 C26_2 C25_2 119.2(6) . . ?
C27_2 C26_2 H26_2 120.4 . . ?
C25_2 C26_2 H26_2 120.4 . . ?
C28_2 C27_2 C26_2 120.6(5) . . ?
C28_2 C27_2 H27_2 119.7 . . ?
C26_2 C27_2 H27_2 119.7 . . ?
C29_2 C28_2 C27_2 118.3(5) . . ?
C29_2 C28_2 H28_2 120.9 . . ?
C27_2 C28_2 H28_2 120.9 . . ?
N24_2 C29_2 C28_2 120.7(5) . . ?
N24_2 C29_2 C31_2 114.3(4) . . ?
C28_2 C29_2 C31_2 124.9(5) . . ?
C35_2 N30_2 C31_2 121.3(4) . . ?
C35_2 N30_2 Cu4 125.3(3) . . ?
C31_2 N30_2 Cu4 113.4(4) . . ?
N30_2 C31_2 C32_2 120.4(5) . . ?
N30_2 C31_2 C29_2 113.7(4) . . ?
C32_2 C31_2 C29_2 125.9(5) . . ?
C33_2 C32_2 C31_2 118.1(5) . . ?
C33_2 C32_2 H32_2 121.0 . . ?
C31_2 C32_2 H32_2 121.0 . . ?
C34_2 C33_2 C32_2 121.3(5) . . ?
C34_2 C33_2 H33_2 119.4 . . ?
C32_2 C33_2 H33_2 119.4 . . ?
C33_2 C34_2 C35_2 119.5(6) . . ?
C33_2 C34_2 H34_2 120.3 . . ?
C35_2 C34_2 H34_2 120.3 . . ?
N30_2 C35_2 N36_2 122.1(4) . . ?
N30_2 C35_2 C34_2 119.4(5) . . ?
N36_2 C35_2 C34_2 118.5(5) . . ?
C37_2 N36_2 C35_2 125.9(4) . . ?
C37_2 N36_2 H36_2 117.1 . . ?
C35_2 N36_2 H36_2 117.1 . . ?
N36_2 C37_2 O38_2 129.6(5) . . ?
N36_2 C37_2 C40_2 116.8(4) . . ?
O38_2 C37_2 C40_2 113.6(4) . . ?
C37_2 O38_2 Cu4 121.6(3) . . ?
C37_2 O38_2 La3 129.5(3) . . ?
Cu4 O38_2 La3 105.17(13) . . ?
C40_2 N39_2 C44_2 117.8(4) . . ?
C40_2 N39_2 La3 121.6(3) . . ?
C44_2 N39_2 La3 119.3(3) . . ?
N39_2 C40_2 C41_2 123.3(4) . . ?
N39_2 C40_2 C37_2 114.7(4) . . ?
C41_2 C40_2 C37_2 121.9(4) . . ?
C42_2 C41_2 C40_2 118.8(5) . . ?
C42_2 C41_2 H41_2 120.6 . . ?
C40_2 C41_2 H41_2 120.6 . . ?
C41_2 C42_2 C43_2 119.5(5) . . ?
C41_2 C42_2 H42_2 120.2 . . ?
C43_2 C42_2 H42_2 120.2 . . ?
C42_2 C43_2 C44_2 117.2(4) . . ?
C42_2 C43_2 C45_2 124.1(5) . . ?
C44_2 C43_2 C45_2 118.6(5) . . ?
N39_2 C44_2 C43_2 123.1(4) . . ?
N39_2 C44_2 C48_2 117.5(4) . . ?
C43_2 C44_2 C48_2 119.3(4) . . ?
C46_2 C45_2 C43_2 121.9(5) . . ?
C46_2 C45_2 H45_2 119.0 . . ?
C43_2 C45_2 H45_2 119.0 . . ?
C45_2 C46_2 C49_2 121.2(5) . . ?
C45_2 C46_2 H46_2 119.4 . . ?
C49_2 C46_2 H46_2 119.4 . . ?
C52_2 N47_2 C48_2 119.0(4) . . ?
C52_2 N47_2 La3 118.4(3) . . ?
C48_2 N47_2 La3 119.8(3) . . ?
N47_2 C48_2 C49_2 122.4(4) . . ?
N47_2 C48_2 C44_2 117.4(4) . . ?
C49_2 C48_2 C44_2 120.2(4) . . ?
C50_2 C49_2 C48_2 116.8(4) . . ?
C50_2 C49_2 C46_2 124.5(5) . . ?
C48_2 C49_2 C46_2 118.7(5) . . ?
C51_2 C50_2 C49_2 120.8(5) . . ?
C51_2 C50_2 H50_2 119.6 . . ?
C49_2 C50_2 H50_2 119.6 . . ?
C50_2 C51_2 C52_2 118.4(5) . . ?
C50_2 C51_2 H51_2 120.8 . . ?
C52_2 C51_2 H51_2 120.8 . . ?
N47_2 C52_2 C51_2 122.5(4) . . ?
N47_2 C52_2 C53_2 112.0(4) . . ?
C51_2 C52_2 C53_2 125.4(4) . . ?
O54_2 C53_2 N55_2 122.5(5) . . ?
O54_2 C53_2 C52_2 119.2(4) . . ?
N55_2 C53_2 C52_2 118.2(5) . . ?
C53_2 O54_2 La3 124.9(3) . . ?
C53_2 N55_2 C56_2 123.3(5) . . ?
C53_2 N55_2 H55_2 118.4 . . ?
C56_2 N55_2 H55_2 118.4 . . ?
C58_2 C56_2 N55_2 107.2(8) . . ?
C58_2 C56_2 C57_2 113.2(7) . . ?
N55_2 C56_2 C57_2 109.0(7) . . ?
C58_2 C56_2 H56_2 109.1 . . ?
N55_2 C56_2 H56_2 109.1 . . ?
C57_2 C56_2 H56_2 109.1 . . ?
C56_2 C57_2 H57A_2 109.5 . . ?
C56_2 C57_2 H57B_2 109.5 . . ?
H57A_2 C57_2 H57B_2 109.5 . . ?
C56_2 C57_2 H57C_2 109.5 . . ?
H57A_2 C57_2 H57C_2 109.5 . . ?
H57B_2 C57_2 H57C_2 109.5 . . ?
C56_2 C58_2 H58A_2 109.5 . . ?
C56_2 C58_2 H58B_2 109.5 . . ?
H58A_2 C58_2 H58B_2 109.5 . . ?
C56_2 C58_2 H58C_2 109.5 . . ?
H58A_2 C58_2 H58C_2 109.5 . . ?
H58B_2 C58_2 H58C_2 109.5 . . ?
O3_3 Cl1_3 O4_3 111.4(3) . . ?
O3_3 Cl1_3 O5_3 113.5(3) . . ?
O4_3 Cl1_3 O5_3 109.3(3) . . ?
O3_3 Cl1_3 O2_3 104.4(3) . . ?
O4_3 Cl1_3 O2_3 110.9(4) . . ?
O5_3 Cl1_3 O2_3 107.2(3) . . ?
O3_4 Cl1_4 O5_4 114.1(5) . . ?
O3_4 Cl1_4 O4_4 110.7(3) . . ?
O5_4 Cl1_4 O4_4 109.3(5) . . ?
O3_4 Cl1_4 O2_4 111.6(5) . . ?
O5_4 Cl1_4 O2_4 101.2(6) . . ?
O4_4 Cl1_4 O2_4 109.5(5) . . ?
O5_5 Cl1_5 O2_5 122.8(7) . . ?
O5_5 Cl1_5 O4_5 110.2(6) . . ?
O2_5 Cl1_5 O4_5 115.1(6) . . ?
O5_5 Cl1_5 O3_5 104.0(7) . . ?
O2_5 Cl1_5 O3_5 92.1(6) . . ?
O4_5 Cl1_5 O3_5 109.6(7) . . ?
O5_6 Cl1_6 O2_6 113.2(3) . . ?
O5_6 Cl1_6 O4_6 111.3(3) . . ?
O2_6 Cl1_6 O4_6 109.8(3) . . ?
O5_6 Cl1_6 O3_6 106.7(4) . . ?
O2_6 Cl1_6 O3_6 108.7(3) . . ?
O4_6 Cl1_6 O3_6 106.9(3) . . ?
O4_7 S1_7 O3_7 116.3(3) . . ?
O4_7 S1_7 O2_7 114.3(2) . . ?
O3_7 S1_7 O2_7 114.2(2) . . ?
O4_7 S1_7 C5_7 103.6(3) . . ?
O3_7 S1_7 C5_7 103.9(3) . . ?
O2_7 S1_7 C5_7 102.0(3) . . ?
S1_7 O2_7 La1 146.0(2) . . ?
F7_7 C5_7 F8_7 110.5(6) . . ?
F7_7 C5_7 F6_7 108.8(7) . . ?
F8_7 C5_7 F6_7 107.6(6) . . ?
F7_7 C5_7 S1_7 112.1(5) . . ?
F8_7 C5_7 S1_7 109.6(6) . . ?
F6_7 C5_7 S1_7 108.0(5) . . ?
O4_8 S1_8 O3_8 117.5(3) . . ?
O4_8 S1_8 O2_8 114.1(2) . . ?
O3_8 S1_8 O2_8 114.5(2) . . ?
O4_8 S1_8 C5_8 104.0(3) . . ?
O3_8 S1_8 C5_8 102.6(3) . . ?
O2_8 S1_8 C5_8 101.1(3) . . ?
S1_8 O2_8 La3 149.9(2) . . ?
F8_8 C5_8 F7_8 109.8(5) . . ?
F8_8 C5_8 F6_8 109.3(6) . . ?
F7_8 C5_8 F6_8 108.7(7) . . ?
F8_8 C5_8 S1_8 109.8(5) . . ?
F7_8 C5_8 S1_8 109.8(5) . . ?
F6_8 C5_8 S1_8 109.4(4) . . ?

_refine_diff_density_max         1.414
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.156




