# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_[Er(hfaa)3(Hind)2]
_database_code_depnum_ccdc_archive 'CCDC 1875495'
loop_
_audit_author_name
_audit_author_address
'Khalid Iftikhar'
;Jamia Millia Islamia
India
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-06-09 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         'C29 H15 Er F18 N4 O6'
_chemical_formula_sum            'C29 H15 Er F18 N4 O6'
_chemical_formula_weight         1024.71

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'
Er Er -0.2586 4.9576 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   35.728(2)
_cell_length_b                   20.5718(11)
_cell_length_c                   20.8517(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15325.8(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    15731
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             7920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.322
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Kappa 4-circle goniometry'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158878
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15731
_reflns_number_gt                9570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 (Bruker AXS, 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2005)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Olex2
_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)+(0.0378P)²+30.3786P] 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         15731
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0309(14) 0.0386(17) 0.4123(11) 0.061(3) Uani 0.39(3) 1 d D . P A 1
H1 H 0.030570 0.083473 0.417932 0.073 Uiso 0.39(3) 1 calc R U P A 1
C1A C 0.0229(5) -0.0542(8) 0.3738(8) 0.061(3) Uani 0.61(3) 1 d D . P A 2
H1A H 0.016893 -0.088523 0.346658 0.073 Uiso 0.61(3) 1 calc R U P A 2
C2 C 0.0267(14) -0.063(3) 0.440(3) 0.067(5) Uani 0.39(3) 1 d . . P A 1
C2A C 0.042(2) 0.0017(14) 0.456(2) 0.0762(19) Uani 0.61(3) 1 d . . P A 2
C3 C 0.034(2) -0.120(2) 0.468(2) 0.094(4) Uani 0.39(3) 1 d D . P A 1
H3 H 0.031107 -0.159871 0.446945 0.113 Uiso 0.39(3) 1 calc R U P A 1
C3A C 0.0564(14) 0.0155(14) 0.5149(13) 0.096(4) Uani 0.61(3) 1 d D . P A 2
H3A H 0.062212 0.057795 0.526939 0.115 Uiso 0.61(3) 1 calc R U P A 2
C4 C 0.0469(17) -0.115(2) 0.528(2) 0.110(6) Uani 0.39(3) 1 d D . P A 1
H4 H 0.047119 -0.152281 0.553378 0.132 Uiso 0.39(3) 1 calc R U P A 1
C4A C 0.0619(11) -0.0356(12) 0.5552(14) 0.107(6) Uani 0.61(3) 1 d D . P A 2
H4A H 0.071450 -0.026770 0.595802 0.128 Uiso 0.61(3) 1 calc R U P A 2
C5 C 0.0596(18) -0.058(2) 0.557(2) 0.107(6) Uani 0.39(3) 1 d D . P A 1
H5 H 0.069942 -0.059304 0.597588 0.128 Uiso 0.39(3) 1 calc R U P A 1
C5A C 0.0545(10) -0.0997(13) 0.5402(12) 0.110(6) Uani 0.61(3) 1 d D . P A 2
H5A H 0.060102 -0.132262 0.569557 0.132 Uiso 0.61(3) 1 calc R U P A 2
C6 C 0.057(2) 0.001(2) 0.525(2) 0.096(4) Uani 0.39(3) 1 d D . P A 1
H6 H 0.064431 0.039873 0.543093 0.115 Uiso 0.39(3) 1 calc R U P A 1
C6A C 0.0387(14) -0.1156(14) 0.4822(12) 0.094(4) Uani 0.61(3) 1 d D . P A 2
H6A H 0.030641 -0.157552 0.472979 0.113 Uiso 0.61(3) 1 calc R U P A 2
C7 C 0.042(4) -0.004(2) 0.459(3) 0.0762(19) Uani 0.39(3) 1 d D . P A 1
C7A C 0.0354(8) -0.0622(18) 0.4353(16) 0.067(5) Uani 0.61(3) 1 d D . P A 2
C8 C -0.0300(11) -0.0378(9) 0.1293(12) 0.066(5) Uani 0.69(3) 1 d D . P B 1
H8 H -0.029552 -0.072749 0.157552 0.079 Uiso 0.69(3) 1 calc R U P B 1
C8A C -0.020(2) 0.067(2) 0.095(2) 0.071(4) Uani 0.31(3) 1 d D . P B 2
H8A H -0.009803 0.108952 0.096790 0.085 Uiso 0.31(3) 1 calc R U P B 2
C9 C -0.0415(11) 0.0233(10) 0.0432(11) 0.066(3) Uani 0.69(3) 1 d D . P B 1
C9A C -0.042(2) -0.026(2) 0.057(2) 0.064(3) Uani 0.31(3) 1 d D . P B 2
C10 C -0.0533(9) 0.0399(11) -0.0177(11) 0.096(4) Uani 0.69(3) 1 d D . P B 1
H10 H -0.052534 0.082796 -0.031678 0.115 Uiso 0.69(3) 1 calc R U P B 1
C10A C -0.058(2) -0.0700(17) 0.015(2) 0.089(4) Uani 0.31(3) 1 d D . P B 2
H10A H -0.057821 -0.114351 0.023460 0.107 Uiso 0.31(3) 1 calc R U P B 2
C11 C -0.0658(6) -0.0063(11) -0.0553(10) 0.106(5) Uani 0.69(3) 1 d D . P B 1
H11 H -0.073765 0.004409 -0.096440 0.127 Uiso 0.69(3) 1 calc R U P B 1
C11A C -0.0731(16) -0.047(2) -0.038(2) 0.104(4) Uani 0.31(3) 1 d D . P B 2
H11A H -0.086182 -0.074843 -0.064982 0.125 Uiso 0.31(3) 1 calc R U P B 2
C12 C -0.0674(7) -0.0706(11) -0.0357(9) 0.104(4) Uani 0.69(3) 1 d D . P B 1
H12 H -0.075662 -0.102054 -0.064406 0.125 Uiso 0.69(3) 1 calc R U P B 1
C12A C -0.0701(16) 0.018(2) -0.054(2) 0.106(5) Uani 0.31(3) 1 d D . P B 2
H12A H -0.081742 0.032578 -0.091057 0.127 Uiso 0.31(3) 1 calc R U P B 2
C13 C -0.0569(9) -0.0892(10) 0.0262(11) 0.089(4) Uani 0.69(3) 1 d D . P B 1
H13 H -0.059023 -0.132049 0.040029 0.107 Uiso 0.69(3) 1 calc R U P B 1
C13A C -0.050(2) 0.063(2) -0.017(2) 0.096(4) Uani 0.31(3) 1 d D . P B 2
H13A H -0.045358 0.104863 -0.030834 0.115 Uiso 0.31(3) 1 calc R U P B 2
C14 C -0.0430(10) -0.0406(10) 0.0661(10) 0.064(3) Uani 0.69(3) 1 d D . P B 1
C14A C -0.038(3) 0.040(2) 0.043(3) 0.066(3) Uani 0.31(3) 1 d D . P B 2
C15 C 0.1330(3) 0.0735(7) 0.2319(8) 0.126(3) Uani 0.753(7) 1 d D . P C 1
C15A C 0.1339(6) 0.0698(13) 0.2229(15) 0.126(3) Uani 0.247(7) 1 d D . P C 2
C16 C 0.09699(18) 0.0350(3) 0.2321(3) 0.0757(17) Uani 1 1 d D . . . .
C17 C 0.09774(17) -0.0323(3) 0.2277(3) 0.0776(17) Uani 1 1 d . . . . .
H17 H 0.120579 -0.053913 0.225837 0.093 Uiso 1 1 calc R U . . .
C18 C 0.06478(18) -0.0675(3) 0.2262(3) 0.0699(16) Uani 1 1 d D . . . .
C19 C 0.0686(6) -0.1396(7) 0.2154(10) 0.109(2) Uani 0.385(10) 1 d D . P D 1
C19A C 0.0660(4) -0.1412(5) 0.2206(8) 0.109(2) Uani 0.615(10) 1 d D . P D 2
C20 C 0.0376(6) 0.2330(7) 0.3690(7) 0.153(3) Uani 0.740(7) 1 d D . P E 1
C20A C 0.0373(8) 0.2370(13) 0.3668(11) 0.153(3) Uani 0.260(7) 1 d D . P E 2
C21 C 0.0294(2) 0.1978(3) 0.3075(4) 0.092(2) Uani 1 1 d D . . . .
C22 C 0.0324(2) 0.2285(3) 0.2497(5) 0.104(2) Uani 1 1 d . . . . .
H22 H 0.040542 0.271472 0.249377 0.125 Uiso 1 1 calc R U . . .
C23 C 0.02417(19) 0.2002(3) 0.1924(4) 0.085(2) Uani 1 1 d D . . . .
C24 C 0.0298(4) 0.2382(5) 0.1310(6) 0.128(3) Uani 0.804(7) 1 d D . P F 1
C24A C 0.0261(8) 0.2399(14) 0.1319(12) 0.128(3) Uani 0.196(7) 1 d D . P F 2
C25 C -0.1085(5) 0.1580(7) 0.2661(10) 0.142(3) Uani 0.585(6) 1 d D . P G 1
C25A C -0.1062(7) 0.1586(11) 0.2846(13) 0.142(3) Uani 0.415(6) 1 d D . P G 2
C26 C -0.08237(18) 0.1004(3) 0.2685(3) 0.0806(18) Uani 1 1 d D . . . .
C27 C -0.09896(18) 0.0401(3) 0.2719(3) 0.0820(19) Uani 1 1 d . . . . .
H27 H -0.124920 0.037055 0.273037 0.098 Uiso 1 1 calc R U . . .
C28 C -0.07769(17) -0.0157(3) 0.2735(3) 0.0648(15) Uani 1 1 d . . . . .
C29 C -0.0973(2) -0.0805(4) 0.2818(5) 0.102(2) Uani 1 1 d D . . . .
Er1 Er 0.00549(2) 0.05403(2) 0.25012(2) 0.06403(9) Uani 1 1 d . . . . .
F1 F 0.0980(6) -0.1636(13) 0.2498(11) 0.145(4) Uani 0.385(10) 1 d D . P D 1
F1A F 0.1020(3) -0.1633(7) 0.2162(7) 0.145(4) Uani 0.615(10) 1 d D . P D 2
F2 F 0.0768(7) -0.1549(8) 0.1563(8) 0.156(4) Uani 0.385(10) 1 d D . P D 1
F2A F 0.0492(4) -0.1606(5) 0.1677(6) 0.156(4) Uani 0.615(10) 1 d D . P D 2
F3 F 0.0385(5) -0.1712(8) 0.2305(13) 0.140(4) Uani 0.385(10) 1 d D . P D 1
F3A F 0.0513(3) -0.1706(5) 0.2702(6) 0.140(4) Uani 0.615(10) 1 d D . P D 2
F4 F 0.1351(2) 0.1072(5) 0.1772(5) 0.160(3) Uani 0.753(7) 1 d D . P C 1
F4A F 0.1296(7) 0.1344(10) 0.2222(17) 0.160(3) Uani 0.247(7) 1 d D . P C 2
F5 F 0.1375(2) 0.1111(4) 0.2788(5) 0.153(3) Uani 0.753(7) 1 d D . P C 1
F5A F 0.1608(8) 0.0560(15) 0.2596(14) 0.153(3) Uani 0.247(7) 1 d D . P C 2
F6 F 0.16316(18) 0.0329(4) 0.2327(5) 0.148(3) Uani 0.753(7) 1 d D . P C 1
F6A F 0.1498(5) 0.0572(12) 0.1647(12) 0.148(3) Uani 0.247(7) 1 d D . P C 2
F7 F 0.0595(4) 0.2013(5) 0.4076(5) 0.185(4) Uani 0.740(7) 1 d D . P E 1
F7A F 0.0295(11) 0.2092(16) 0.4211(11) 0.185(4) Uani 0.260(7) 1 d D . P E 2
F8 F 0.0057(3) 0.2460(5) 0.4008(5) 0.180(4) Uani 0.740(7) 1 d D . P E 1
F8A F 0.0228(10) 0.2973(12) 0.3612(14) 0.180(4) Uani 0.260(7) 1 d D . P E 2
F9 F 0.0543(3) 0.2915(4) 0.3602(5) 0.188(4) Uani 0.740(7) 1 d D . P E 1
F9A F 0.0747(7) 0.2483(13) 0.3697(14) 0.188(4) Uani 0.260(7) 1 d D . P E 2
F10 F 0.0639(2) 0.2341(5) 0.1102(4) 0.163(3) Uani 0.804(7) 1 d D . P F 1
F10A F 0.0297(11) 0.2066(17) 0.0802(14) 0.163(3) Uani 0.196(7) 1 d D . P F 2
F11 F 0.0233(3) 0.3015(3) 0.1381(4) 0.157(3) Uani 0.804(7) 1 d D . P F 1
F11A F 0.0554(9) 0.2790(14) 0.1303(17) 0.157(3) Uani 0.196(7) 1 d D . P F 2
F12 F 0.0076(2) 0.2178(4) 0.0829(4) 0.144(3) Uani 0.804(7) 1 d D . P F 1
F12A F -0.0054(8) 0.2750(14) 0.1252(14) 0.144(3) Uani 0.196(7) 1 d D . P F 2
F13 F -0.1094(4) 0.1819(6) 0.3251(7) 0.177(4) Uani 0.585(6) 1 d D . P G 1
F13A F -0.1347(5) 0.1504(7) 0.3247(10) 0.177(4) Uani 0.415(6) 1 d D . P G 2
F14 F -0.0937(3) 0.2067(4) 0.2322(6) 0.159(3) Uani 0.585(6) 1 d D . P G 1
F14A F -0.0868(4) 0.2068(6) 0.3174(9) 0.159(3) Uani 0.415(6) 1 d D . P G 2
F15 F -0.1409(2) 0.1491(5) 0.2438(7) 0.177(3) Uani 0.585(6) 1 d D . P G 1
F15A F -0.1168(4) 0.1907(8) 0.2353(9) 0.177(3) Uani 0.415(6) 1 d D . P G 2
F16 F -0.13420(16) -0.0775(5) 0.2850(6) 0.123(3) Uani 0.778(15) 1 d D . P H 1
F16A F -0.1292(6) -0.079(2) 0.2509(16) 0.123(3) Uani 0.222(15) 1 d D . P H 2
F17 F -0.0891(3) -0.1208(4) 0.2360(6) 0.150(4) Uani 0.778(15) 1 d D . P H 1
F17A F -0.0760(8) -0.1283(14) 0.269(2) 0.150(4) Uani 0.222(15) 1 d D . P H 2
F18 F -0.0868(3) -0.1085(5) 0.3369(4) 0.142(3) Uani 0.778(15) 1 d D . P H 1
F18A F -0.1051(11) -0.0839(16) 0.3451(9) 0.142(3) Uani 0.222(15) 1 d D . P H 2
N1 N -0.01813(14) 0.0229(2) 0.1433(3) 0.0751(14) Uani 1 1 d D . . . .
N2 N -0.0271(7) 0.0597(10) 0.0929(8) 0.071(4) Uani 0.69(3) 1 d D . P B 1
H2 H -0.024278 0.101157 0.091549 0.085 Uiso 0.69(3) 1 calc R U P B 1
N2A N -0.026(2) -0.0343(16) 0.1165(19) 0.066(5) Uani 0.31(3) 1 d D . P B 2
H2A H -0.021338 -0.071350 0.133885 0.079 Uiso 0.31(3) 1 calc R U P B 2
N3 N 0.02042(13) 0.0086(2) 0.3571(2) 0.0728(13) Uani 1 1 d D . . . .
N4 N 0.0115(7) -0.0514(11) 0.3769(11) 0.075(4) Uani 0.39(3) 1 d D . P A 1
H4B H 0.020389 -0.077363 0.348487 0.089 Uiso 0.39(3) 1 d R U P A 1
N4A N 0.0372(7) 0.0423(9) 0.4040(6) 0.075(4) Uani 0.61(3) 1 d D . P A 2
H4AA H 0.023854 0.075510 0.413938 0.089 Uiso 0.61(3) 1 d R U P A 2
O1 O 0.01332(12) 0.14309(19) 0.1830(2) 0.0802(12) Uani 1 1 d . . . . .
O2 O 0.02011(12) 0.1399(2) 0.3175(2) 0.0848(12) Uani 1 1 d . . . . .
O3 O 0.06912(12) 0.06948(19) 0.2384(2) 0.0806(12) Uani 1 1 d . . . . .
O4 O 0.03205(11) -0.04611(17) 0.2289(2) 0.0704(10) Uani 1 1 d . . . . .
O5 O -0.04282(11) -0.01919(17) 0.27188(19) 0.0690(10) Uani 1 1 d . . . . .
O6 O -0.04891(12) 0.11274(18) 0.2629(2) 0.0848(13) Uani 1 1 d . . . . .
C30 C 0.18635(18) 0.0875(4) 0.4303(3) 0.0837(19) Uani 1 1 d . . . . .
H30 H 0.171198 0.119735 0.447697 0.100 Uiso 1 1 calc R U . . .
C31 C 0.17331(19) 0.0270(4) 0.4090(3) 0.0828(19) Uani 1 1 d . . . . .
C32 C 0.1385(2) -0.0057(5) 0.4071(4) 0.120(3) Uani 1 1 d . . . . .
H32 H 0.116771 0.014430 0.421680 0.144 Uiso 1 1 calc R U . . .
C33 C 0.1376(3) -0.0674(6) 0.3835(5) 0.130(3) Uani 1 1 d . . . . .
H33 H 0.114853 -0.089456 0.381928 0.156 Uiso 1 1 calc R U . . .
C34 C 0.1691(3) -0.0975(4) 0.3621(4) 0.113(3) Uani 1 1 d . . . . .
H34 H 0.167092 -0.139546 0.346174 0.135 Uiso 1 1 calc R U . . .
C35 C 0.2034(2) -0.0690(4) 0.3628(4) 0.102(2) Uani 1 1 d . . . . .
H35 H 0.224741 -0.090304 0.348151 0.123 Uiso 1 1 calc R U . . .
C36 C 0.20463(18) -0.0053(3) 0.3873(3) 0.0766(17) Uani 1 1 d . . . . .
C37 C 0.24800(19) 0.3393(3) 0.4959(3) 0.0807(18) Uani 1 1 d . . . . .
H37 H 0.222962 0.334146 0.484837 0.097 Uiso 1 1 calc R U . . .
C38 C 0.2626(2) 0.3944(3) 0.5258(3) 0.093(2) Uani 1 1 d . . . . .
C39 C 0.2471(4) 0.4530(4) 0.5465(4) 0.143(3) Uani 1 1 d . . . . .
H39 H 0.221719 0.461774 0.542346 0.171 Uiso 1 1 calc R U . . .
C40 C 0.2710(4) 0.4963(5) 0.5729(5) 0.143(3) Uani 1 1 d . . . . .
H40 H 0.261426 0.535905 0.586946 0.171 Uiso 1 1 calc R U . . .
C41 C 0.3088(4) 0.4849(5) 0.5802(5) 0.152(3) Uani 1 1 d . . . . .
H41 H 0.323920 0.516548 0.598888 0.183 Uiso 1 1 calc R U . . .
C42 C 0.3244(4) 0.4276(4) 0.5603(4) 0.152(3) Uani 1 1 d . . . . .
H42 H 0.349881 0.419318 0.564528 0.183 Uiso 1 1 calc R U . . .
C43 C 0.2999(3) 0.3824(3) 0.5333(3) 0.091(2) Uani 1 1 d . . . . .
C44 C 0.3968(5) 0.2188(10) 0.4309(12) 0.154(4) Uani 0.394(10) 1 d D . P I 1
C44A C 0.3933(4) 0.2273(8) 0.4380(10) 0.154(4) Uani 0.606(10) 1 d D . P I 2
C45 C 0.35976(19) 0.1809(4) 0.4310(4) 0.107(3) Uani 1 1 d D . . . .
C46 C 0.36473(19) 0.1155(4) 0.4218(5) 0.118(3) Uani 1 1 d . . . . .
H46 H 0.388716 0.099330 0.415011 0.142 Uiso 1 1 calc R U . . .
C47 C 0.3348(2) 0.0735(3) 0.4223(4) 0.093(2) Uani 1 1 d D . . . .
C48 C 0.3435(7) 0.0016(7) 0.4126(11) 0.133(3) Uani 0.473(14) 1 d D . P J 1
C48A C 0.3401(6) 0.0025(7) 0.4029(11) 0.133(3) Uani 0.527(14) 1 d D . P J 2
C49 C 0.2628(3) 0.1310(7) 0.2309(5) 0.128(3) Uani 1 1 d D . . . .
C50 C 0.2510(2) 0.1696(4) 0.2903(4) 0.0851(19) Uani 1 1 d . . . . .
C51 C 0.2183(2) 0.2043(3) 0.2893(3) 0.0855(19) Uani 1 1 d . . . . .
H51 H 0.203085 0.202893 0.253035 0.103 Uiso 1 1 calc R U . . .
C52 C 0.20759(19) 0.2411(3) 0.3408(3) 0.0813(18) Uani 1 1 d D . . . .
C53 C 0.1753(5) 0.2877(9) 0.3317(9) 0.139(3) Uani 0.547(8) 1 d D . P K 1
C53A C 0.1705(5) 0.2765(10) 0.3392(13) 0.139(3) Uani 0.453(8) 1 d D . P K 2
C54 C 0.3068(6) 0.1637(11) 0.6524(10) 0.214(5) Uani 0.702(9) 1 d D . P L 1
C54A C 0.3046(8) 0.1513(16) 0.6534(14) 0.214(5) Uani 0.298(9) 1 d D . P L 2
C55 C 0.2757(4) 0.1701(4) 0.6037(5) 0.130(4) Uani 1 1 d D . . . .
C56 C 0.2398(3) 0.1881(4) 0.6185(4) 0.124(3) Uani 1 1 d . . . . .
H56 H 0.233378 0.193593 0.661401 0.149 Uiso 1 1 calc R U . . .
C57 C 0.2136(3) 0.1983(4) 0.5733(4) 0.099(2) Uani 1 1 d D . . . .
C58 C 0.1738(4) 0.2156(9) 0.5943(8) 0.150(3) Uani 0.696(7) 1 d D . P M 1
C58A C 0.1748(6) 0.2176(13) 0.5965(13) 0.150(3) Uani 0.304(7) 1 d D . P M 2
Er2 Er 0.26739(2) 0.18255(2) 0.44505(2) 0.07015(10) Uani 1 1 d . . . . .
F19 F 0.3123(4) -0.0339(5) 0.4036(12) 0.148(3) Uani 0.473(14) 1 d D . P J 1
F19A F 0.3349(4) -0.0363(5) 0.4540(8) 0.148(3) Uani 0.527(14) 1 d D . P J 2
F20 F 0.3522(4) -0.0245(8) 0.4723(8) 0.153(3) Uani 0.473(14) 1 d D . P J 1
F20A F 0.3779(3) -0.0092(9) 0.3920(11) 0.153(3) Uani 0.527(14) 1 d D . P J 2
F21 F 0.3698(5) -0.0138(9) 0.3740(10) 0.142(3) Uani 0.473(14) 1 d D . P J 1
F21A F 0.3190(3) -0.0164(6) 0.3576(9) 0.142(3) Uani 0.527(14) 1 d D . P J 2
F22 F 0.3911(9) 0.2804(10) 0.4131(16) 0.181(5) Uani 0.394(10) 1 d D . P I 1
F22A F 0.3945(6) 0.2683(7) 0.3880(9) 0.181(5) Uani 0.606(10) 1 d D . P I 2
F23 F 0.4093(6) 0.2212(13) 0.4901(10) 0.193(4) Uani 0.394(10) 1 d D . P I 1
F23A F 0.3908(3) 0.2637(7) 0.4891(7) 0.193(4) Uani 0.606(10) 1 d D . P I 2
F24 F 0.4227(4) 0.1946(11) 0.3915(12) 0.177(5) Uani 0.394(10) 1 d D . P I 1
F24A F 0.4261(3) 0.1971(6) 0.4414(10) 0.177(5) Uani 0.606(10) 1 d D . P I 2
F25 F 0.2849(2) 0.1665(5) 0.1940(3) 0.159(3) Uani 0.785(9) 1 d D . P N 1
F25A F 0.2516(10) 0.157(2) 0.1779(11) 0.159(3) Uani 0.215(9) 1 d D . P N 2
F26 F 0.2798(4) 0.0788(5) 0.2421(5) 0.202(6) Uani 0.785(9) 1 d D . P N 1
F26A F 0.2963(6) 0.117(2) 0.229(2) 0.202(6) Uani 0.215(9) 1 d D . P N 2
F27 F 0.2334(3) 0.1216(7) 0.1912(5) 0.201(6) Uani 0.785(9) 1 d D . P N 1
F27A F 0.2427(12) 0.0749(16) 0.2369(17) 0.201(6) Uani 0.215(9) 1 d D . P N 2
F28 F 0.1874(4) 0.3426(5) 0.3049(6) 0.174(4) Uani 0.547(8) 1 d D . P K 1
F28A F 0.1562(7) 0.2806(11) 0.2811(10) 0.174(4) Uani 0.453(8) 1 d D . P K 2
F29 F 0.1601(5) 0.3060(7) 0.3864(7) 0.164(4) Uani 0.547(8) 1 d D . P K 1
F29A F 0.1740(6) 0.3365(7) 0.3605(11) 0.164(4) Uani 0.453(8) 1 d D . P K 2
F30 F 0.1481(4) 0.2624(8) 0.2953(8) 0.153(4) Uani 0.547(8) 1 d D . P K 1
F30A F 0.1451(3) 0.2502(8) 0.3783(7) 0.153(4) Uani 0.453(8) 1 d D . P K 2
F31 F 0.1495(2) 0.1715(6) 0.5751(5) 0.165(4) Uani 0.696(7) 1 d D . P M 1
F31A F 0.1508(6) 0.2211(16) 0.5506(10) 0.165(4) Uani 0.304(7) 1 d D . P M 2
F32 F 0.1634(3) 0.2730(6) 0.5680(7) 0.182(4) Uani 0.696(7) 1 d D . P M 1
F32A F 0.1785(7) 0.2765(11) 0.6242(15) 0.182(4) Uani 0.304(7) 1 d D . P M 2
F33 F 0.1679(4) 0.2231(7) 0.6563(4) 0.200(4) Uani 0.696(7) 1 d D . P M 1
F33A F 0.1640(9) 0.1820(13) 0.6456(12) 0.200(4) Uani 0.304(7) 1 d D . P M 2
F34 F 0.3356(4) 0.2004(6) 0.6425(7) 0.243(5) Uani 0.702(9) 1 d D . P L 1
F34A F 0.3168(10) 0.1969(14) 0.6910(17) 0.243(5) Uani 0.298(9) 1 d D . P L 2
F35 F 0.3192(4) 0.1042(7) 0.6583(7) 0.248(5) Uani 0.702(9) 1 d D . P L 1
F35A F 0.3347(8) 0.1222(17) 0.6313(16) 0.248(5) Uani 0.298(9) 1 d D . P L 2
F36 F 0.2903(4) 0.1712(7) 0.7144(5) 0.238(5) Uani 0.702(9) 1 d D . P L 1
F36A F 0.2876(9) 0.0979(14) 0.6867(12) 0.238(5) Uani 0.298(9) 1 d D . P L 2
N5 N 0.22241(14) 0.0929(3) 0.4225(2) 0.0759(14) Uani 1 1 d . . . . .
N6 N 0.23377(14) 0.0364(3) 0.3952(3) 0.0829(15) Uani 1 1 d . . . . .
H6B H 0.256486 0.028020 0.384367 0.099 Uiso 1 1 calc R U . . .
N7 N 0.27414(18) 0.2956(3) 0.4854(3) 0.0883(16) Uani 1 1 d . . . . .
N8 N 0.30585(18) 0.3221(3) 0.5083(3) 0.0988(18) Uani 1 1 d . . . . .
H8B H 0.327321 0.303287 0.507205 0.119 Uiso 1 1 calc R U . . .
O7 O 0.27431(12) 0.1659(2) 0.3355(2) 0.0889(13) Uani 1 1 d . . . . .
O8 O 0.22344(13) 0.2447(2) 0.3935(2) 0.0882(13) Uani 1 1 d . . . . .
O9 O 0.30143(11) 0.0860(2) 0.4331(2) 0.0887(13) Uani 1 1 d . . . . .
O10 O 0.33000(12) 0.2111(2) 0.4354(3) 0.0930(14) Uani 1 1 d . . . . .
O11 O 0.21772(13) 0.1932(2) 0.5150(2) 0.0868(13) Uani 1 1 d . . . . .
O12 O 0.28879(15) 0.1606(2) 0.5474(3) 0.1045(16) 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
C1 N3 1.36(3) . ?
C1 C7 1.37(4) . ?
C1 H1 0.9300 . ?
C1A N3 1.341(17) . ?
C1A C7A 1.37(3) . ?
C1A H1A 0.9300 . ?
C2 C3 1.34(7) . ?
C2 C7 1.38(4) . ?
C2 N4 1.44(5) . ?
C2A C3A 1.36(3) . ?
C2A N4A 1.38(3) . ?
C2A C7A 1.40(3) . ?
C3 C4 1.35(3) . ?
C3 H3 0.9300 . ?
C3A C4A 1.36(2) . ?
C3A H3A 0.9300 . ?
C4 C5 1.386(18) . ?
C4 H4 0.9300 . ?
C4A C5A 1.380(15) . ?
C4A H4A 0.9300 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9300 . ?
C5A C6A 1.37(2) . ?
C5A H5A 0.9300 . ?
C6 C7 1.48(4) . ?
C6 H6 0.9300 . ?
C6A C7A 1.48(4) . ?
C6A H6A 0.9300 . ?
C8 N1 1.35(2) . ?
C8 C14 1.40(2) . ?
C8 H8 0.9300 . ?
C8A N1 1.36(3) . ?
C8A C14A 1.40(3) . ?
C8A H8A 0.9300 . ?
C9 N2 1.376(19) . ?
C9 C10 1.382(19) . ?
C9 C14 1.400(10) . ?
C9A C10A 1.38(3) . ?
C9A N2A 1.38(3) . ?
C9A C14A 1.397(16) . ?
C10 C11 1.31(2) . ?
C10 H10 0.9300 . ?
C10A C11A 1.32(3) . ?
C10A H10A 0.9300 . ?
C11 C12 1.386(14) . ?
C11 H11 0.9300 . ?
C11A C12A 1.381(19) . ?
C11A H11A 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C12A C13A 1.40(3) . ?
C12A H12A 0.9300 . ?
C13 C14 1.394(18) . ?
C13 H13 0.9300 . ?
C13A C14A 1.40(3) . ?
C13A H13A 0.9300 . ?
C15 F5 1.258(15) . ?
C15 F4 1.335(13) . ?
C15 F6 1.362(14) . ?
C15 C16 1.512(11) . ?
C15A F5A 1.26(2) . ?
C15A F4A 1.34(2) . ?
C15A F6A 1.36(2) . ?
C15A C16 1.513(17) . ?
C16 O3 1.229(7) . ?
C16 C17 1.389(9) . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 O4 1.251(7) . ?
C18 C19 1.507(15) . ?
C18 C19A 1.521(12) . ?
C19 F3 1.295(16) . ?
C19 F2 1.306(17) . ?
C19 F1 1.364(16) . ?
C19A F3A 1.307(13) . ?
C19A F2A 1.317(14) . ?
C19A F1A 1.370(13) . ?
C20 F7 1.299(16) . ?
C20 F8 1.345(17) . ?
C20 F9 1.356(14) . ?
C20 C21 1.500(13) . ?
C20A F7A 1.30(2) . ?
C20A F8A 1.35(2) . ?
C20A F9A 1.36(2) . ?
C20A C21 1.502(19) . ?
C21 O2 1.255(7) . ?
C21 C22 1.366(10) . ?
C22 C23 1.360(10) . ?
C22 H22 0.9300 . ?
C23 O1 1.254(7) . ?
C23 C24A 1.504(19) . ?
C23 C24 1.514(12) . ?
C24 F10 1.296(14) . ?
C24 F11 1.331(12) . ?
C24 F12 1.346(13) . ?
C24A F10A 1.29(2) . ?
C24A F11A 1.32(2) . ?
C24A F12A 1.34(2) . ?
C25 F15 1.26(2) . ?
C25 F13 1.33(2) . ?
C25 F14 1.334(19) . ?
C25 C26 1.509(3) . ?
C25A F15A 1.28(2) . ?
C25A F13A 1.33(2) . ?
C25A F14A 1.39(3) . ?
C25A C26 1.507(15) . ?
C26 O6 1.228(7) . ?
C26 C27 1.375(8) . ?
C27 C28 1.377(8) . ?
C27 H27 0.9300 . ?
C28 O5 1.248(6) . ?
C28 C29 1.517(8) . ?
C29 F17A 1.272(18) . ?
C29 F17 1.298(10) . ?
C29 F16A 1.310(18) . ?
C29 F16 1.321(9) . ?
C29 F18 1.339(10) . ?
C29 F18A 1.350(18) . ?
Er1 O6 2.304(4) . ?
Er1 O3 2.308(4) . ?
Er1 O4 2.311(4) . ?
Er1 O2 2.317(4) . ?
Er1 O1 2.323(4) . ?
Er1 O5 2.335(4) . ?
Er1 N1 2.466(5) . ?
Er1 N3 2.477(5) . ?
N1 N2A 1.33(3) . ?
N1 N2 1.335(15) . ?
N2 H2 0.8600 . ?
N2A H2A 0.8600 . ?
N3 N4 1.34(2) . ?
N3 N4A 1.341(18) . ?
N4 H4B 0.8593 . ?
N4A H4AA 0.8601 . ?
C30 N5 1.303(7) . ?
C30 C31 1.400(9) . ?
C30 H30 0.9300 . ?
C31 C36 1.379(9) . ?
C31 C32 1.415(9) . ?
C32 C33 1.362(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(9) . ?
C35 H35 0.9300 . ?
C36 N6 1.360(7) . ?
C37 N7 1.315(8) . ?
C37 C38 1.394(9) . ?
C37 H37 0.9300 . ?
C38 C43 1.367(10) . ?
C38 C39 1.394(11) . ?
C39 C40 1.351(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(11) . ?
C42 H42 0.9300 . ?
C43 N8 1.361(8) . ?
C44 F23 1.31(2) . ?
C44 F24 1.334(18) . ?
C44 F22 1.335(19) . ?
C44 C45 1.538(16) . ?
C44A F23A 1.307(18) . ?
C44A F24A 1.328(15) . ?
C44A F22A 1.341(17) . ?
C44A C45 1.538(14) . ?
C45 O10 1.235(8) . ?
C45 C46 1.370(10) . ?
C46 C47 1.376(9) . ?
C46 H46 0.9300 . ?
C47 O9 1.241(7) . ?
C47 C48 1.525(15) . ?
C47 C48A 1.528(14) . ?
C48 F21 1.28(2) . ?
C48 F19 1.347(19) . ?
C48 F20 1.390(19) . ?
C48A F21A 1.27(2) . ?
C48A F19A 1.344(18) . ?
C48A F20A 1.388(19) . ?
C49 F26A 1.23(2) . ?
C49 F26 1.257(13) . ?
C49 F25A 1.29(2) . ?
C49 F25 1.319(13) . ?
C49 F27 1.354(12) . ?
C49 F27A 1.37(2) . ?
C49 C50 1.531(11) . ?
C50 O7 1.261(8) . ?
C50 C51 1.370(10) . ?
C51 C52 1.368(9) . ?
C51 H51 0.9300 . ?
C52 O8 1.240(7) . ?
C52 C53 1.512(14) . ?
C52 C53A 1.513(15) . ?
C53 F29 1.319(16) . ?
C53 F28 1.332(19) . ?
C53 F30 1.34(2) . ?
C53A F28A 1.32(2) . ?
C53A F29A 1.319(17) . ?
C53A F30A 1.34(2) . ?
C54 F34 1.29(2) . ?
C54 F35 1.31(2) . ?
C54 F36 1.43(3) . ?
C54 C55 1.512(15) . ?
C54A F34A 1.30(3) . ?
C54A F35A 1.32(2) . ?
C54A F36A 1.43(3) . ?
C54A C55 1.513(19) . ?
C55 O12 1.280(12) . ?
C55 C56 1.368(14) . ?
C56 C57 1.346(11) . ?
C56 H56 0.9300 . ?
C57 O11 1.227(8) . ?
C57 C58A 1.52(2) . ?
C57 C58 1.530(15) . ?
C58 F31 1.319(17) . ?
C58 F33 1.319(14) . ?
C58 F32 1.354(17) . ?
C58A F31A 1.29(3) . ?
C58A F33A 1.315(19) . ?
C58A F32A 1.35(2) . ?
Er2 O8 2.292(4) . ?
Er2 O11 2.308(5) . ?
Er2 O12 2.311(5) . ?
Er2 O10 2.321(4) . ?
Er2 O7 2.324(5) . ?
Er2 O9 2.342(4) . ?
Er2 N7 2.485(6) . ?
Er2 N5 2.491(5) . ?
N5 N6 1.356(7) . ?
N6 H6B 0.8600 . ?
N7 N8 1.345(7) . ?
N8 H8B 0.8600 . ?

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
N3 C1 C7 113(3) . . ?
N3 C1 H1 123.7 . . ?
C7 C1 H1 123.7 . . ?
N3 C1A C7A 112.4(19) . . ?
N3 C1A H1A 123.8 . . ?
C7A C1A H1A 123.8 . . ?
C3 C2 C7 124(5) . . ?
C3 C2 N4 128(5) . . ?
C7 C2 N4 105(5) . . ?
C3A C2A N4A 129(3) . . ?
C3A C2A C7A 122(3) . . ?
N4A C2A C7A 108(3) . . ?
C2 C3 C4 114(4) . . ?
C2 C3 H3 123.2 . . ?
C4 C3 H3 123.2 . . ?
C4A C3A C2A 117(2) . . ?
C4A C3A H3A 121.6 . . ?
C2A C3A H3A 121.6 . . ?
C3 C4 C5 125(3) . . ?
C3 C4 H4 117.4 . . ?
C5 C4 H4 117.4 . . ?
C3A C4A C5A 125(2) . . ?
C3A C4A H4A 117.7 . . ?
C5A C4A H4A 117.7 . . ?
C6 C5 C4 121(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C6A C5A C4A 120(2) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5 C6 C7 114(3) . . ?
C5 C6 H6 122.9 . . ?
C7 C6 H6 122.9 . . ?
C5A C6A C7A 116(2) . . ?
C5A C6A H6A 122.0 . . ?
C7A C6A H6A 122.0 . . ?
C1 C7 C2 104(5) . . ?
C1 C7 C6 136(4) . . ?
C2 C7 C6 118(5) . . ?
C1A C7A C2A 103(3) . . ?
C1A C7A C6A 137(3) . . ?
C2A C7A C6A 119(3) . . ?
N1 C8 C14 110.3(15) . . ?
N1 C8 H8 124.9 . . ?
C14 C8 H8 124.9 . . ?
N1 C8A C14A 109(2) . . ?
N1 C8A H8A 125.4 . . ?
C14A C8A H8A 125.4 . . ?
N2 C9 C10 132.2(13) . . ?
N2 C9 C14 105.5(15) . . ?
C10 C9 C14 122.2(15) . . ?
C10A C9A N2A 131(3) . . ?
C10A C9A C14A 123(3) . . ?
N2A C9A C14A 106(3) . . ?
C11 C10 C9 118.4(13) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C11A C10A C9A 118(2) . . ?
C11A C10A H10A 121.2 . . ?
C9A C10A H10A 121.2 . . ?
C10 C11 C12 122.0(18) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C10A C11A C12A 121(3) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A H11A 119.4 . . ?
C11 C12 C13 121.6(16) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C11A C12A C13A 123(3) . . ?
C11A C12A H12A 118.5 . . ?
C13A C12A H12A 118.5 . . ?
C14 C13 C12 116.7(12) . . ?
C14 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
C14A C13A C12A 115(2) . . ?
C14A C13A H13A 122.4 . . ?
C12A C13A H13A 122.4 . . ?
C13 C14 C8 135.3(12) . . ?
C13 C14 C9 119.0(15) . . ?
C8 C14 C9 105.7(15) . . ?
C13A C14A C8A 135(3) . . ?
C13A C14A C9A 119(3) . . ?
C8A C14A C9A 106(3) . . ?
F5 C15 F4 109.8(13) . . ?
F5 C15 F6 105.4(11) . . ?
F4 C15 F6 106.6(12) . . ?
F5 C15 C16 115.3(11) . . ?
F4 C15 C16 108.7(9) . . ?
F6 C15 C16 110.6(11) . . ?
F5A C15A F4A 109(2) . . ?
F5A C15A F6A 100(2) . . ?
F4A C15A F6A 103(2) . . ?
F5A C15A C16 119(2) . . ?
F4A C15A C16 111.8(19) . . ?
F6A C15A C16 112.6(19) . . ?
O3 C16 C17 126.7(6) . . ?
O3 C16 C15 112.9(8) . . ?
C17 C16 C15 120.4(8) . . ?
O3 C16 C15A 116.6(12) . . ?
C17 C16 C15A 116.5(12) . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O4 C18 C17 127.7(6) . . ?
O4 C18 C19 115.9(9) . . ?
C17 C18 C19 116.2(9) . . ?
O4 C18 C19A 112.3(7) . . ?
C17 C18 C19A 120.0(8) . . ?
F3 C19 F2 107.2(17) . . ?
F3 C19 F1 109.3(18) . . ?
F2 C19 F1 103.7(17) . . ?
F3 C19 C18 112.5(15) . . ?
F2 C19 C18 113.4(15) . . ?
F1 C19 C18 110.3(17) . . ?
F3A C19A F2A 109.8(12) . . ?
F3A C19A F1A 106.1(12) . . ?
F2A C19A F1A 105.6(12) . . ?
F3A C19A C18 113.0(10) . . ?
F2A C19A C18 110.7(11) . . ?
F1A C19A C18 111.3(11) . . ?
F7 C20 F8 107.7(15) . . ?
F7 C20 F9 105.3(14) . . ?
F8 C20 F9 105.3(12) . . ?
F7 C20 C21 113.9(12) . . ?
F8 C20 C21 110.7(13) . . ?
F9 C20 C21 113.4(12) . . ?
F7A C20A F8A 113(3) . . ?
F7A C20A F9A 104(2) . . ?
F8A C20A F9A 103(2) . . ?
F7A C20A C21 116(2) . . ?
F8A C20A C21 111(2) . . ?
F9A C20A C21 108(2) . . ?
O2 C21 C22 127.4(7) . . ?
O2 C21 C20 111.5(9) . . ?
C22 C21 C20 121.1(9) . . ?
O2 C21 C20A 115.0(13) . . ?
C22 C21 C20A 117.7(13) . . ?
C23 C22 C21 124.1(6) . . ?
C23 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
O1 C23 C22 127.3(7) . . ?
O1 C23 C24A 113.0(14) . . ?
C22 C23 C24A 119.6(14) . . ?
O1 C23 C24 113.1(8) . . ?
C22 C23 C24 119.5(8) . . ?
F10 C24 F11 105.4(11) . . ?
F10 C24 F12 106.5(12) . . ?
F11 C24 F12 106.4(10) . . ?
F10 C24 C23 112.0(10) . . ?
F11 C24 C23 112.8(11) . . ?
F12 C24 C23 113.0(10) . . ?
F10A C24A F11A 103(2) . . ?
F10A C24A F12A 106(3) . . ?
F11A C24A F12A 110(2) . . ?
F10A C24A C23 115(2) . . ?
F11A C24A C23 113(2) . . ?
F12A C24A C23 109.9(19) . . ?
F15 C25 F13 111.9(15) . . ?
F15 C25 F14 106.0(14) . . ?
F13 C25 F14 103.0(16) . . ?
F15 C25 C26 117.7(16) . . ?
F13 C25 C26 106.1(13) . . ?
F14 C25 C26 111.4(12) . . ?
F15A C25A F13A 110.1(19) . . ?
F15A C25A F14A 100.1(19) . . ?
F13A C25A F14A 99.4(18) . . ?
F15A C25A C26 113.5(18) . . ?
F13A C25A C26 118.1(19) . . ?
F14A C25A C26 113.2(17) . . ?
O6 C26 C27 127.7(5) . . ?
O6 C26 C25A 113.9(12) . . ?
C27 C26 C25A 117.5(12) . . ?
O6 C26 C25 115.8(10) . . ?
C27 C26 C25 116.3(10) . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
O5 C28 C27 126.8(5) . . ?
O5 C28 C29 114.4(6) . . ?
C27 C28 C29 118.7(6) . . ?
F17A C29 F16A 116(2) . . ?
F17 C29 F16 107.1(8) . . ?
F17 C29 F18 107.1(9) . . ?
F16 C29 F18 104.9(8) . . ?
F17A C29 F18A 107(2) . . ?
F16A C29 F18A 108(2) . . ?
F17A C29 C28 112.2(19) . . ?
F17 C29 C28 111.9(8) . . ?
F16A C29 C28 109.0(19) . . ?
F16 C29 C28 115.1(8) . . ?
F18 C29 C28 110.2(7) . . ?
F18A C29 C28 104.6(15) . . ?
O6 Er1 O3 140.44(14) . . ?
O6 Er1 O4 146.71(14) . . ?
O3 Er1 O4 72.43(14) . . ?
O6 Er1 O2 73.75(15) . . ?
O3 Er1 O2 74.77(15) . . ?
O4 Er1 O2 134.69(15) . . ?
O6 Er1 O1 75.99(15) . . ?
O3 Er1 O1 73.08(15) . . ?
O4 Er1 O1 122.57(14) . . ?
O2 Er1 O1 74.77(16) . . ?
O6 Er1 O5 72.06(14) . . ?
O3 Er1 O5 146.85(14) . . ?
O4 Er1 O5 76.45(13) . . ?
O2 Er1 O5 122.71(15) . . ?
O1 Er1 O5 135.62(14) . . ?
O6 Er1 N1 87.26(16) . . ?
O3 Er1 N1 106.09(16) . . ?
O4 Er1 N1 74.69(15) . . ?
O2 Er1 N1 145.39(16) . . ?
O1 Er1 N1 72.65(16) . . ?
O5 Er1 N1 75.81(15) . . ?
O6 Er1 N3 105.97(16) . . ?
O3 Er1 N3 86.29(16) . . ?
O4 Er1 N3 75.38(15) . . ?
O2 Er1 N3 72.11(16) . . ?
O1 Er1 N3 144.56(16) . . ?
O5 Er1 N3 74.97(15) . . ?
N1 Er1 N3 142.08(17) . . ?
N2 N1 C8 106.1(9) . . ?
N2A N1 C8A 106(2) . . ?
N2A N1 Er1 132.9(16) . . ?
N2 N1 Er1 130.3(9) . . ?
C8 N1 Er1 122.9(10) . . ?
C8A N1 Er1 120.5(17) . . ?
N1 N2 C9 112.0(13) . . ?
N1 N2 H2 124.0 . . ?
C9 N2 H2 124.0 . . ?
N1 N2A C9A 111(3) . . ?
N1 N2A H2A 124.6 . . ?
C9A N2A H2A 124.6 . . ?
N4A N3 C1A 106.1(10) . . ?
N4 N3 C1 102.9(16) . . ?
N4 N3 Er1 125.1(10) . . ?
N4A N3 Er1 123.9(8) . . ?
C1A N3 Er1 127.7(7) . . ?
C1 N3 Er1 130.6(14) . . ?
N3 N4 C2 110(3) . . ?
N3 N4 H4B 105.8 . . ?
C2 N4 H4B 112.7 . . ?
N3 N4A C2A 108.3(19) . . ?
N3 N4A H4AA 109.7 . . ?
C2A N4A H4AA 111.1 . . ?
C23 O1 Er1 133.0(5) . . ?
C21 O2 Er1 133.0(5) . . ?
C16 O3 Er1 136.9(4) . . ?
C18 O4 Er1 134.9(4) . . ?
C28 O5 Er1 134.9(4) . . ?
C26 O6 Er1 136.4(4) . . ?
N5 C30 C31 111.4(6) . . ?
N5 C30 H30 124.3 . . ?
C31 C30 H30 124.3 . . ?
C36 C31 C30 105.3(6) . . ?
C36 C31 C32 118.3(7) . . ?
C30 C31 C32 136.4(8) . . ?
C33 C32 C31 118.3(8) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 121.5(8) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 123.2(8) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 C36 115.6(8) . . ?
C34 C35 H35 122.2 . . ?
C36 C35 H35 122.2 . . ?
N6 C36 C31 106.0(6) . . ?
N6 C36 C35 131.0(7) . . ?
C31 C36 C35 123.0(6) . . ?
N7 C37 C38 111.4(6) . . ?
N7 C37 H37 124.3 . . ?
C38 C37 H37 124.3 . . ?
C43 C38 C39 120.5(9) . . ?
C43 C38 C37 105.6(6) . . ?
C39 C38 C37 133.9(9) . . ?
C40 C39 C38 116.6(11) . . ?
C40 C39 H39 121.7 . . ?
C38 C39 H39 121.7 . . ?
C39 C40 C41 123.4(11) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 H40 118.3 . . ?
C42 C41 C40 120.8(10) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 116.3(11) . . ?
C41 C42 H42 121.9 . . ?
C43 C42 H42 121.9 . . ?
N8 C43 C38 105.8(7) . . ?
N8 C43 C42 131.7(9) . . ?
C38 C43 C42 122.5(8) . . ?
F23 C44 F24 110.9(19) . . ?
F23 C44 F22 106(2) . . ?
F24 C44 F22 107(2) . . ?
F23 C44 C45 108.0(16) . . ?
F24 C44 C45 114.2(16) . . ?
F22 C44 C45 110(2) . . ?
F23A C44A F24A 106.5(14) . . ?
F23A C44A F22A 105.9(15) . . ?
F24A C44A F22A 107.9(17) . . ?
F23A C44A C45 112.3(14) . . ?
F24A C44A C45 113.8(12) . . ?
F22A C44A C45 110.0(14) . . ?
O10 C45 C46 128.0(7) . . ?
O10 C45 C44 119.1(10) . . ?
C46 C45 C44 112.7(10) . . ?
O10 C45 C44A 110.6(9) . . ?
C46 C45 C44A 121.4(9) . . ?
C45 C46 C47 121.0(7) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
O9 C47 C46 128.2(6) . . ?
O9 C47 C48 115.0(11) . . ?
C46 C47 C48 116.7(11) . . ?
O9 C47 C48A 111.6(10) . . ?
C46 C47 C48A 120.1(10) . . ?
F21 C48 F19 112.8(16) . . ?
F21 C48 F20 107.6(19) . . ?
F19 C48 F20 95.8(17) . . ?
F21 C48 C47 118.3(18) . . ?
F19 C48 C47 112.1(15) . . ?
F20 C48 C47 107.6(15) . . ?
F21A C48A F19A 108.9(16) . . ?
F21A C48A F20A 113.8(15) . . ?
F19A C48A F20A 99.4(18) . . ?
F21A C48A C47 114.5(15) . . ?
F19A C48A C47 109.9(14) . . ?
F20A C48A C47 109.3(15) . . ?
F26A C49 F25A 111(3) . . ?
F26 C49 F25 107.1(11) . . ?
F26 C49 F27 111.5(13) . . ?
F25 C49 F27 100.8(11) . . ?
F26A C49 F27A 109(3) . . ?
F25A C49 F27A 106(3) . . ?
F26A C49 C50 115(2) . . ?
F26 C49 C50 115.2(10) . . ?
F25A C49 C50 112.8(18) . . ?
F25 C49 C50 110.5(10) . . ?
F27 C49 C50 110.7(9) . . ?
F27A C49 C50 102.5(15) . . ?
O7 C50 C51 127.4(7) . . ?
O7 C50 C49 113.0(8) . . ?
C51 C50 C49 119.6(8) . . ?
C52 C51 C50 120.9(6) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
O8 C52 C51 127.0(6) . . ?
O8 C52 C53 114.9(10) . . ?
C51 C52 C53 117.7(10) . . ?
O8 C52 C53A 113.1(11) . . ?
C51 C52 C53A 119.5(11) . . ?
F29 C53 F28 104.8(17) . . ?
F29 C53 F30 107.6(17) . . ?
F28 C53 F30 109.1(15) . . ?
F29 C53 C52 112.8(14) . . ?
F28 C53 C52 109.9(15) . . ?
F30 C53 C52 112.2(15) . . ?
F28A C53A F29A 106.7(19) . . ?
F28A C53A F30A 109.1(18) . . ?
F29A C53A F30A 103.8(19) . . ?
F28A C53A C52 113(2) . . ?
F29A C53A C52 110.9(16) . . ?
F30A C53A C52 112.8(16) . . ?
F34 C54 F35 107(2) . . ?
F34 C54 F36 114.2(18) . . ?
F35 C54 F36 98.9(17) . . ?
F34 C54 C55 115.4(17) . . ?
F35 C54 C55 113.1(15) . . ?
F36 C54 C55 107.1(18) . . ?
F34A C54A F35A 105(3) . . ?
F34A C54A F36A 114(3) . . ?
F35A C54A F36A 100(3) . . ?
F34A C54A C55 117(2) . . ?
F35A C54A C55 116(2) . . ?
F36A C54A C55 104(2) . . ?
O12 C55 C56 126.3(8) . . ?
O12 C55 C54 109.5(15) . . ?
C56 C55 C54 124.1(15) . . ?
O12 C55 C54A 109.9(17) . . ?
C56 C55 C54A 123.6(17) . . ?
C57 C56 C55 122.3(9) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
O11 C57 C56 126.7(9) . . ?
O11 C57 C58A 116.5(13) . . ?
C56 C57 C58A 116.9(13) . . ?
O11 C57 C58 114.5(10) . . ?
C56 C57 C58 118.8(10) . . ?
F31 C58 F33 105.8(14) . . ?
F31 C58 F32 107.3(16) . . ?
F33 C58 F32 104.5(14) . . ?
F31 C58 C57 111.4(12) . . ?
F33 C58 C57 117.2(14) . . ?
F32 C58 C57 110.1(12) . . ?
F31A C58A F33A 115(2) . . ?
F31A C58A F32A 110(2) . . ?
F33A C58A F32A 101(2) . . ?
F31A C58A C57 113(2) . . ?
F33A C58A C57 112(2) . . ?
F32A C58A C57 106.2(19) . . ?
O8 Er2 O11 73.56(16) . . ?
O8 Er2 O12 140.21(18) . . ?
O11 Er2 O12 71.89(18) . . ?
O8 Er2 O10 118.58(17) . . ?
O11 Er2 O10 140.50(16) . . ?
O12 Er2 O10 79.06(19) . . ?
O8 Er2 O7 72.19(16) . . ?
O11 Er2 O7 135.85(15) . . ?
O12 Er2 O7 147.55(19) . . ?
O10 Er2 O7 81.37(17) . . ?
O8 Er2 O9 141.15(16) . . ?
O11 Er2 O9 123.15(16) . . ?
O12 Er2 O9 76.16(18) . . ?
O10 Er2 O9 72.83(14) . . ?
O7 Er2 O9 73.44(17) . . ?
O8 Er2 N7 72.72(18) . . ?
O11 Er2 N7 76.83(18) . . ?
O12 Er2 N7 80.70(18) . . ?
O10 Er2 N7 72.47(18) . . ?
O7 Er2 N7 117.41(18) . . ?
O9 Er2 N7 141.19(17) . . ?
O8 Er2 N5 83.27(17) . . ?
O11 Er2 N5 72.14(17) . . ?
O12 Er2 N5 104.06(17) . . ?
O10 Er2 N5 142.43(17) . . ?
O7 Er2 N5 76.93(16) . . ?
O9 Er2 N5 71.77(16) . . ?
N7 Er2 N5 145.04(19) . . ?
C30 N5 N6 106.0(5) . . ?
C30 N5 Er2 132.6(5) . . ?
N6 N5 Er2 121.4(4) . . ?
N5 N6 C36 111.3(5) . . ?
N5 N6 H6B 124.4 . . ?
C36 N6 H6B 124.4 . . ?
C37 N7 N8 105.1(6) . . ?
C37 N7 Er2 128.9(5) . . ?
N8 N7 Er2 125.6(5) . . ?
N7 N8 C43 112.0(6) . . ?
N7 N8 H8B 124.0 . . ?
C43 N8 H8B 124.0 . . ?
C50 O7 Er2 131.0(4) . . ?
C52 O8 Er2 134.1(4) . . ?
C47 O9 Er2 134.0(4) . . ?
C45 O10 Er2 135.1(4) . . ?
C57 O11 Er2 136.5(5) . . ?
C55 O12 Er2 134.2(6) . . ?

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
C7 C2 C3 C4 23(12) . . . . ?
N4 C2 C3 C4 -177(5) . . . . ?
N4A C2A C3A C4A -172(6) . . . . ?
C7A C2A C3A C4A -5(10) . . . . ?
C2 C3 C4 C5 -15(9) . . . . ?
C2A C3A C4A C5A 1(6) . . . . ?
C3 C4 C5 C6 6(8) . . . . ?
C3A C4A C5A C6A -3(5) . . . . ?
C4 C5 C6 C7 -3(9) . . . . ?
C4A C5A C6A C7A 8(5) . . . . ?
N3 C1 C7 C2 -20(11) . . . . ?
N3 C1 C7 C6 177(13) . . . . ?
C3 C2 C7 C1 172(7) . . . . ?
N4 C2 C7 C1 8(10) . . . . ?
C3 C2 C7 C6 -21(15) . . . . ?
N4 C2 C7 C6 175(8) . . . . ?
C5 C6 C7 C1 172(12) . . . . ?
C5 C6 C7 C2 10(14) . . . . ?
N3 C1A C7A C2A -2(5) . . . . ?
N3 C1A C7A C6A 169(4) . . . . ?
C3A C2A C7A C1A -177(6) . . . . ?
N4A C2A C7A C1A -7(6) . . . . ?
C3A C2A C7A C6A 10(10) . . . . ?
N4A C2A C7A C6A 180(4) . . . . ?
C5A C6A C7A C1A 179(3) . . . . ?
C5A C6A C7A C2A -11(6) . . . . ?
N2 C9 C10 C11 180(4) . . . . ?
C14 C9 C10 C11 -1(6) . . . . ?
N2A C9A C10A C11A 177(9) . . . . ?
C14A C9A C10A C11A -7(14) . . . . ?
C9 C10 C11 C12 0(4) . . . . ?
C9A C10A C11A C12A 6(11) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C10A C11A C12A C13A 2(9) . . . . ?
C11 C12 C13 C14 -3(4) . . . . ?
C11A C12A C13A C14A -9(11) . . . . ?
C12 C13 C14 C8 179(4) . . . . ?
C12 C13 C14 C9 2(5) . . . . ?
N1 C8 C14 C13 178(4) . . . . ?
N1 C8 C14 C9 -5(5) . . . . ?
N2 C9 C14 C13 179(3) . . . . ?
C10 C9 C14 C13 0(7) . . . . ?
N2 C9 C14 C8 1(5) . . . . ?
C10 C9 C14 C8 -178(4) . . . . ?
C12A C13A C14A C8A -177(11) . . . . ?
C12A C13A C14A C9A 9(14) . . . . ?
N1 C8A C14A C13A 175(11) . . . . ?
N1 C8A C14A C9A -10(11) . . . . ?
C10A C9A C14A C13A -2(16) . . . . ?
N2A C9A C14A C13A 176(8) . . . . ?
C10A C9A C14A C8A -177(9) . . . . ?
N2A C9A C14A C8A 1(11) . . . . ?
F5 C15 C16 O3 53.1(14) . . . . ?
F4 C15 C16 O3 -70.7(14) . . . . ?
F6 C15 C16 O3 172.6(10) . . . . ?
F5 C15 C16 C17 -124.9(12) . . . . ?
F4 C15 C16 C17 111.3(12) . . . . ?
F6 C15 C16 C17 -5.4(15) . . . . ?
F5A C15A C16 O3 127(2) . . . . ?
F4A C15A C16 O3 -1(3) . . . . ?
F6A C15A C16 O3 -117(2) . . . . ?
F5A C15A C16 C17 -58(3) . . . . ?
F4A C15A C16 C17 174(2) . . . . ?
F6A C15A C16 C17 59(3) . . . . ?
O3 C16 C17 C18 4.1(11) . . . . ?
C15 C16 C17 C18 -178.2(9) . . . . ?
C15A C16 C17 C18 -170.6(14) . . . . ?
C16 C17 C18 O4 -0.7(11) . . . . ?
C16 C17 C18 C19 174.7(11) . . . . ?
C16 C17 C18 C19A 179.4(9) . . . . ?
O4 C18 C19 F3 -20(2) . . . . ?
C17 C18 C19 F3 163.5(16) . . . . ?
O4 C18 C19 F2 101.4(18) . . . . ?
C17 C18 C19 F2 -75(2) . . . . ?
O4 C18 C19 F1 -142.8(15) . . . . ?
C17 C18 C19 F1 41(2) . . . . ?
O4 C18 C19A F3A -62.3(15) . . . . ?
C17 C18 C19A F3A 117.7(12) . . . . ?
O4 C18 C19A F2A 61.4(13) . . . . ?
C17 C18 C19A F2A -118.6(12) . . . . ?
O4 C18 C19A F1A 178.5(10) . . . . ?
C17 C18 C19A F1A -1.6(16) . . . . ?
F7 C20 C21 O2 48.1(19) . . . . ?
F8 C20 C21 O2 -73.4(14) . . . . ?
F9 C20 C21 O2 168.5(12) . . . . ?
F7 C20 C21 C22 -132.0(14) . . . . ?
F8 C20 C21 C22 106.5(13) . . . . ?
F9 C20 C21 C22 -12(2) . . . . ?
F7A C20A C21 O2 -8(3) . . . . ?
F8A C20A C21 O2 -139(2) . . . . ?
F9A C20A C21 O2 109(2) . . . . ?
F7A C20A C21 C22 171(3) . . . . ?
F8A C20A C21 C22 40(3) . . . . ?
F9A C20A C21 C22 -72(2) . . . . ?
O2 C21 C22 C23 2.3(14) . . . . ?
C20 C21 C22 C23 -177.6(11) . . . . ?
C20A C21 C22 C23 -176.3(15) . . . . ?
C21 C22 C23 O1 -0.9(13) . . . . ?
C21 C22 C23 C24A 176.1(15) . . . . ?
C21 C22 C23 C24 -177.8(9) . . . . ?
O1 C23 C24 F10 -92.0(12) . . . . ?
C22 C23 C24 F10 85.3(13) . . . . ?
O1 C23 C24 F11 149.2(10) . . . . ?
C22 C23 C24 F11 -33.5(16) . . . . ?
O1 C23 C24 F12 28.4(14) . . . . ?
C22 C23 C24 F12 -154.3(10) . . . . ?
O1 C23 C24A F10A -24(3) . . . . ?
C22 C23 C24A F10A 159(2) . . . . ?
O1 C23 C24A F11A -141(2) . . . . ?
C22 C23 C24A F11A 41(3) . . . . ?
O1 C23 C24A F12A 96(2) . . . . ?
C22 C23 C24A F12A -81(3) . . . . ?
F15A C25A C26 O6 86(2) . . . . ?
F13A C25A C26 O6 -143(2) . . . . ?
F14A C25A C26 O6 -27(2) . . . . ?
F15A C25A C26 C27 -104(2) . . . . ?
F13A C25A C26 C27 27(3) . . . . ?
F14A C25A C26 C27 142.9(17) . . . . ?
F15 C25 C26 O6 149.4(14) . . . . ?
F13 C25 C26 O6 -84.5(16) . . . . ?
F14 C25 C26 O6 27(2) . . . . ?
F15 C25 C26 C27 -26(2) . . . . ?
F13 C25 C26 C27 100.2(16) . . . . ?
F14 C25 C26 C27 -148.5(14) . . . . ?
O6 C26 C27 C28 4.5(12) . . . . ?
C25A C26 C27 C28 -164.0(13) . . . . ?
C25 C26 C27 C28 179.2(11) . . . . ?
C26 C27 C28 O5 -0.4(11) . . . . ?
C26 C27 C28 C29 175.8(7) . . . . ?
O5 C28 C29 F17A -18(3) . . . . ?
C27 C28 C29 F17A 166(3) . . . . ?
O5 C28 C29 F17 -58.9(11) . . . . ?
C27 C28 C29 F17 124.4(10) . . . . ?
O5 C28 C29 F16A -147.0(19) . . . . ?
C27 C28 C29 F16A 36(2) . . . . ?
O5 C28 C29 F16 178.6(9) . . . . ?
C27 C28 C29 F16 1.9(13) . . . . ?
O5 C28 C29 F18 60.2(11) . . . . ?
C27 C28 C29 F18 -116.5(9) . . . . ?
O5 C28 C29 F18A 98.1(19) . . . . ?
C27 C28 C29 F18A -78.6(19) . . . . ?
C14 C8 N1 N2 6(4) . . . . ?
C14 C8 N1 Er1 178(2) . . . . ?
C14A C8A N1 N2A 16(9) . . . . ?
C14A C8A N1 Er1 -172(6) . . . . ?
C8 N1 N2 C9 -6(4) . . . . ?
Er1 N1 N2 C9 -176(2) . . . . ?
C10 C9 N2 N1 -178(4) . . . . ?
C14 C9 N2 N1 3(4) . . . . ?
C8A N1 N2A C9A -16(8) . . . . ?
Er1 N1 N2A C9A 174(5) . . . . ?
C10A C9A N2A N1 -173(9) . . . . ?
C14A C9A N2A N1 10(11) . . . . ?
C7A C1A N3 N4A 10(3) . . . . ?
C7A C1A N3 Er1 173.8(13) . . . . ?
C7 C1 N3 N4 23(8) . . . . ?
C7 C1 N3 Er1 -171(7) . . . . ?
C1 N3 N4 C2 -17(4) . . . . ?
Er1 N3 N4 C2 176(3) . . . . ?
C3 C2 N4 N3 -157(6) . . . . ?
C7 C2 N4 N3 6(8) . . . . ?
C1A N3 N4A C2A -14(4) . . . . ?
Er1 N3 N4A C2A -179(4) . . . . ?
C3A C2A N4A N3 -177(7) . . . . ?
C7A C2A N4A N3 13(7) . . . . ?
C22 C23 O1 Er1 -5.3(11) . . . . ?
C24A C23 O1 Er1 177.5(13) . . . . ?
C24 C23 O1 Er1 171.7(7) . . . . ?
C22 C21 O2 Er1 2.7(12) . . . . ?
C20 C21 O2 Er1 -177.4(9) . . . . ?
C20A C21 O2 Er1 -178.7(13) . . . . ?
C17 C16 O3 Er1 2.6(11) . . . . ?
C15 C16 O3 Er1 -175.3(7) . . . . ?
C15A C16 O3 Er1 177.3(14) . . . . ?
C17 C18 O4 Er1 -9.3(10) . . . . ?
C19 C18 O4 Er1 175.2(10) . . . . ?
C19A C18 O4 Er1 170.6(7) . . . . ?
C27 C28 O5 Er1 -11.4(10) . . . . ?
C29 C28 O5 Er1 172.2(5) . . . . ?
C27 C26 O6 Er1 3.4(12) . . . . ?
C25A C26 O6 Er1 172.3(12) . . . . ?
C25 C26 O6 Er1 -171.3(10) . . . . ?
N5 C30 C31 C36 0.2(8) . . . . ?
N5 C30 C31 C32 177.8(8) . . . . ?
C36 C31 C32 C33 -0.5(12) . . . . ?
C30 C31 C32 C33 -177.9(9) . . . . ?
C31 C32 C33 C34 0.1(15) . . . . ?
C32 C33 C34 C35 0.3(15) . . . . ?
C33 C34 C35 C36 -0.2(13) . . . . ?
C30 C31 C36 N6 -1.0(7) . . . . ?
C32 C31 C36 N6 -179.2(6) . . . . ?
C30 C31 C36 C35 178.8(6) . . . . ?
C32 C31 C36 C35 0.6(11) . . . . ?
C34 C35 C36 N6 179.5(7) . . . . ?
C34 C35 C36 C31 -0.2(11) . . . . ?
N7 C37 C38 C43 0.0(8) . . . . ?
N7 C37 C38 C39 179.8(8) . . . . ?
C43 C38 C39 C40 1.0(13) . . . . ?
C37 C38 C39 C40 -178.7(9) . . . . ?
C38 C39 C40 C41 -0.4(15) . . . . ?
C39 C40 C41 C42 0.2(17) . . . . ?
C40 C41 C42 C43 -0.6(15) . . . . ?
C39 C38 C43 N8 -179.8(7) . . . . ?
C37 C38 C43 N8 0.0(8) . . . . ?
C39 C38 C43 C42 -1.5(12) . . . . ?
C37 C38 C43 C42 178.3(7) . . . . ?
C41 C42 C43 N8 179.0(8) . . . . ?
C41 C42 C43 C38 1.3(13) . . . . ?
F23 C44 C45 O10 93.6(19) . . . . ?
F24 C44 C45 O10 -142.5(19) . . . . ?
F22 C44 C45 O10 -22(2) . . . . ?
F23 C44 C45 C46 -90.4(19) . . . . ?
F24 C44 C45 C46 34(3) . . . . ?
F22 C44 C45 C46 154.0(19) . . . . ?
F23A C44A C45 O10 51.3(18) . . . . ?
F24A C44A C45 O10 172.3(16) . . . . ?
F22A C44A C45 O10 -66.5(17) . . . . ?
F23A C44A C45 C46 -128.3(14) . . . . ?
F24A C44A C45 C46 -7(2) . . . . ?
F22A C44A C45 C46 114.0(14) . . . . ?
O10 C45 C46 C47 -6.3(16) . . . . ?
C44 C45 C46 C47 178.1(13) . . . . ?
C44A C45 C46 C47 173.1(12) . . . . ?
C45 C46 C47 O9 -3.3(15) . . . . ?
C45 C46 C47 C48 -179.0(12) . . . . ?
C45 C46 C47 C48A 171.7(13) . . . . ?
O9 C47 C48 F21 147.6(17) . . . . ?
C46 C47 C48 F21 -36(2) . . . . ?
O9 C47 C48 F19 14(2) . . . . ?
C46 C47 C48 F19 -170.0(17) . . . . ?
O9 C47 C48 F20 -90.3(17) . . . . ?
C46 C47 C48 F20 86.0(19) . . . . ?
O9 C47 C48A F21A 51.7(19) . . . . ?
C46 C47 C48A F21A -124.1(16) . . . . ?
O9 C47 C48A F19A -71.3(18) . . . . ?
C46 C47 C48A F19A 113.0(16) . . . . ?
O9 C47 C48A F20A -179.4(15) . . . . ?
C46 C47 C48A F20A 5(2) . . . . ?
F26A C49 C50 O7 -19(3) . . . . ?
F26 C49 C50 O7 35.6(16) . . . . ?
F25A C49 C50 O7 -148(2) . . . . ?
F25 C49 C50 O7 -85.9(12) . . . . ?
F27 C49 C50 O7 163.3(11) . . . . ?
F27A C49 C50 O7 99(2) . . . . ?
F26A C49 C50 C51 160(3) . . . . ?
F26 C49 C50 C51 -145.7(12) . . . . ?
F25A C49 C50 C51 31(3) . . . . ?
F25 C49 C50 C51 92.8(10) . . . . ?
F27 C49 C50 C51 -18.1(16) . . . . ?
F27A C49 C50 C51 -82(2) . . . . ?
O7 C50 C51 C52 0.7(12) . . . . ?
C49 C50 C51 C52 -177.7(8) . . . . ?
C50 C51 C52 O8 -4.9(12) . . . . ?
C50 C51 C52 C53 168.7(11) . . . . ?
C50 C51 C52 C53A -177.3(12) . . . . ?
O8 C52 C53 F29 -25(2) . . . . ?
C51 C52 C53 F29 161.1(16) . . . . ?
O8 C52 C53 F28 92.0(15) . . . . ?
C51 C52 C53 F28 -82.4(17) . . . . ?
O8 C52 C53 F30 -146.4(13) . . . . ?
C51 C52 C53 F30 39.3(19) . . . . ?
O8 C52 C53A F28A 170.9(16) . . . . ?
C51 C52 C53A F28A -16(2) . . . . ?
O8 C52 C53A F29A 51(2) . . . . ?
C51 C52 C53A F29A -135.5(18) . . . . ?
O8 C52 C53A F30A -64.9(19) . . . . ?
C51 C52 C53A F30A 108.5(17) . . . . ?
F34 C54 C55 O12 55(2) . . . . ?
F35 C54 C55 O12 -69(2) . . . . ?
F36 C54 C55 O12 -176.9(13) . . . . ?
F34 C54 C55 C56 -121(2) . . . . ?
F35 C54 C55 C56 116(2) . . . . ?
F36 C54 C55 C56 8(2) . . . . ?
F34A C54A C55 O12 117(3) . . . . ?
F35A C54A C55 O12 -8(3) . . . . ?
F36A C54A C55 O12 -116(2) . . . . ?
F34A C54A C55 C56 -69(4) . . . . ?
F35A C54A C55 C56 166(2) . . . . ?
F36A C54A C55 C56 58(3) . . . . ?
O12 C55 C56 C57 -0.1(16) . . . . ?
C54 C55 C56 C57 174.6(13) . . . . ?
C54A C55 C56 C57 -173.1(17) . . . . ?
C55 C56 C57 O11 -0.1(15) . . . . ?
C55 C56 C57 C58A 179.5(14) . . . . ?
C55 C56 C57 C58 177.5(11) . . . . ?
O11 C57 C58 F31 59.4(18) . . . . ?
C56 C57 C58 F31 -118.5(14) . . . . ?
O11 C57 C58 F33 -178.6(13) . . . . ?
C56 C57 C58 F33 4(2) . . . . ?
O11 C57 C58 F32 -59.4(16) . . . . ?
C56 C57 C58 F32 122.7(13) . . . . ?
O11 C57 C58A F31A 5(3) . . . . ?
C56 C57 C58A F31A -175(2) . . . . ?
O11 C57 C58A F33A 135(2) . . . . ?
C56 C57 C58A F33A -44(3) . . . . ?
O11 C57 C58A F32A -115(2) . . . . ?
C56 C57 C58A F32A 65(2) . . . . ?
C31 C30 N5 N6 0.8(7) . . . . ?
C31 C30 N5 Er2 178.9(4) . . . . ?
C30 N5 N6 C36 -1.5(7) . . . . ?
Er2 N5 N6 C36 -179.8(4) . . . . ?
C31 C36 N6 N5 1.6(7) . . . . ?
C35 C36 N6 N5 -178.2(7) . . . . ?
C38 C37 N7 N8 -0.1(8) . . . . ?
C38 C37 N7 Er2 172.9(5) . . . . ?
C37 N7 N8 C43 0.1(8) . . . . ?
Er2 N7 N8 C43 -173.1(4) . . . . ?
C38 C43 N8 N7 -0.1(8) . . . . ?
C42 C43 N8 N7 -178.1(8) . . . . ?
C51 C50 O7 Er2 23.2(11) . . . . ?
C49 C50 O7 Er2 -158.3(7) . . . . ?
C51 C52 O8 Er2 -16.2(11) . . . . ?
C53 C52 O8 Er2 170.0(10) . . . . ?
C53A C52 O8 Er2 156.6(10) . . . . ?
C46 C47 O9 Er2 9.4(13) . . . . ?
C48 C47 O9 Er2 -174.8(10) . . . . ?
C48A C47 O9 Er2 -165.9(10) . . . . ?
C46 C45 O10 Er2 9.6(16) . . . . ?
C44 C45 O10 Er2 -175.0(12) . . . . ?
C44A C45 O10 Er2 -169.9(9) . . . . ?
C56 C57 O11 Er2 -12.2(13) . . . . ?
C58A C57 O11 Er2 168.3(12) . . . . ?
C58 C57 O11 Er2 170.1(9) . . . . ?
C56 C55 O12 Er2 12.0(15) . . . . ?
C54 C55 O12 Er2 -163.3(10) . . . . ?
C54A C55 O12 Er2 -174.2(14) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_[La(hfaa)3(Hind)3]
_database_code_depnum_ccdc_archive 'CCDC 1997876'
loop_
_audit_author_name
_audit_author_address
'zubair ahmed'
;jamia millia islamia 
India
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-06-09 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         'C36 H21 F18 La N6 O6'
_chemical_formula_sum            'C36 H21 F18 La N6 O6'
_chemical_formula_weight         1114.50

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.054(5)
_cell_length_b                   19.151(5)
_cell_length_c                   19.508(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.534(5)
_cell_angle_gamma                90
_cell_volume                     4396(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7744
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.098
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Kappa 4-circle goniometry'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54123
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7744
_reflns_number_gt                6218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 (Bruker AXS, 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2005)'
_computing_structure_solution    SHELXS-2018/3
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  OLEX2
_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)+(0.0405P)²+2.6226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7744
_refine_ls_number_parameters     701
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7830(3) 0.31200(18) 0.6377(2) 0.0737(9) Uani 1 1 d . . . . .
H1 H 0.825813 0.271635 0.637529 0.088 Uiso 1 1 calc R U . . .
C2 C 0.7304(3) 0.42241(18) 0.62999(18) 0.0679(8) Uani 1 1 d . . . . .
C3 C 0.7343(4) 0.4945(2) 0.6205(2) 0.0904(12) Uani 1 1 d . . . . .
H3 H 0.673250 0.523214 0.623499 0.108 Uiso 1 1 calc R U . . .
C4 C 0.9228(4) 0.4788(2) 0.6015(3) 0.1028(14) Uani 1 1 d . . . . .
H4 H 0.988211 0.499118 0.592373 0.123 Uiso 1 1 calc R U . . .
C5 C 0.8317(5) 0.5205(2) 0.6067(2) 0.0998(14) Uani 1 1 d . . . . .
H5 H 0.837323 0.568400 0.600495 0.120 Uiso 1 1 calc R U . . .
C6 C 0.9185(4) 0.4081(2) 0.6094(2) 0.0938(12) Uani 1 1 d . . . . .
H6 H 0.979363 0.379874 0.605035 0.113 Uiso 1 1 calc R U . . .
C7 C 0.8201(3) 0.37936(18) 0.62432(18) 0.0668(8) Uani 1 1 d . . . . .
C8 C 0.7908(3) 0.20611(19) 0.84738(19) 0.0729(9) Uani 1 1 d . . . . .
H8 H 0.747689 0.233259 0.871372 0.088 Uiso 1 1 calc R U . . .
C9 C 0.9300(3) 0.14317(19) 0.8244(2) 0.0704(9) Uani 1 1 d . . . . .
C10 C 1.0323(4) 0.1076(2) 0.8346(3) 0.1013(14) Uani 1 1 d . . . . .
H10 H 1.053035 0.082165 0.798768 0.122 Uiso 1 1 calc R U . . .
C11 C 1.1008(4) 0.1117(3) 0.8998(4) 0.1232(19) Uani 1 1 d . . . . .
H11 H 1.170070 0.088330 0.908785 0.148 Uiso 1 1 calc R U . . .
C12 C 1.0703(5) 0.1493(3) 0.9529(3) 0.132(2) Uani 1 1 d . . . . .
H12 H 1.120426 0.151386 0.996385 0.158 Uiso 1 1 calc R U . . .
C13 C 0.9699(4) 0.1835(3) 0.9439(2) 0.1077(15) Uani 1 1 d . . . . .
H13 H 0.950280 0.208447 0.980372 0.129 Uiso 1 1 calc R U . . .
C14 C 0.8966(3) 0.17996(19) 0.87750(18) 0.0721(9) Uani 1 1 d . . . . .
C15 C 0.5911(3) 0.02137(19) 0.70244(18) 0.0752(9) Uani 1 1 d . . . . .
H15 H 0.666967 0.023304 0.699427 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5289(4) -0.04045(19) 0.70165(18) 0.0754(10) Uani 1 1 d D . . . .
C17 C 0.560(2) -0.1126(4) 0.7013(12) 0.087(4) Uani 0.68(5) 1 d D . P A 1
H17 H 0.634088 -0.126256 0.702514 0.104 Uiso 0.68(5) 1 calc R U P A 1
C17A C 0.527(3) -0.1128(9) 0.685(2) 0.087(4) Uani 0.32(5) 1 d D . P A 2
H17A H 0.590387 -0.132455 0.672726 0.104 Uiso 0.32(5) 1 calc R U P A 2
C18 C 0.477(2) -0.1598(6) 0.6991(13) 0.110(5) Uani 0.68(5) 1 d D . P A 1
H18 H 0.493433 -0.207234 0.699140 0.132 Uiso 0.68(5) 1 calc R U P A 1
C18A C 0.438(4) -0.1534(13) 0.687(3) 0.110(5) Uani 0.32(5) 1 d D . P A 2
H18A H 0.440233 -0.199779 0.673034 0.132 Uiso 0.32(5) 1 calc R U P A 2
C19 C 0.365(3) -0.1378(8) 0.697(2) 0.131(5) Uani 0.68(5) 1 d D . P A 1
H19 H 0.307710 -0.171320 0.690846 0.157 Uiso 0.68(5) 1 calc R U P A 1
C19A C 0.342(5) -0.1288(17) 0.709(5) 0.131(5) Uani 0.32(5) 1 d D . P A 2
H19A H 0.289609 -0.160154 0.720304 0.157 Uiso 0.32(5) 1 calc R U P A 2
C20 C 0.336(2) -0.0690(10) 0.703(3) 0.128(6) Uani 0.68(5) 1 d D . P A 1
H20 H 0.261888 -0.056012 0.704689 0.154 Uiso 0.68(5) 1 calc R U P A 1
C20A C 0.325(4) -0.0576(18) 0.714(7) 0.128(6) Uani 0.32(5) 1 d D . P A 2
H20A H 0.258612 -0.037437 0.721362 0.154 Uiso 0.32(5) 1 calc R U P A 2
C21 C 0.4222(4) -0.0191(2) 0.7066(2) 0.0845(11) Uani 1 1 d D . . . .
C22 C 0.7829(5) 0.1119(3) 0.5494(3) 0.0897(12) Uani 0.903(5) 1 d D . P B 1
C22A C 0.775(2) 0.1139(17) 0.5416(16) 0.0897(12) Uani 0.097(5) 1 d D . P B 2
C23 C 0.6709(3) 0.13111(16) 0.56883(19) 0.0665(8) Uani 1 1 d D . . . .
C24 C 0.5702(3) 0.1145(2) 0.52283(19) 0.0774(10) Uani 1 1 d . . . . .
H24 H 0.571770 0.087580 0.483414 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4669(3) 0.13741(18) 0.53442(17) 0.0680(9) Uani 1 1 d D . . . .
C26 C 0.3567(4) 0.1108(3) 0.4863(3) 0.0906(12) Uani 0.903(7) 1 d D . P C 1
C26A C 0.3524(19) 0.1161(17) 0.4893(14) 0.0906(12) Uani 0.097(7) 1 d D . P C 2
C27 C 0.2982(9) 0.4014(3) 0.5979(6) 0.1264(19) Uani 0.652(4) 1 d D . P D 1
C27A C 0.3009(16) 0.3953(7) 0.5850(9) 0.1264(19) Uani 0.348(4) 1 d D . P D 2
C28 C 0.3273(3) 0.3284(2) 0.6254(2) 0.0828(11) Uani 1 1 d D . . . .
C29 C 0.2389(3) 0.2842(2) 0.6277(3) 0.1013(14) Uani 1 1 d . . . . .
H29 H 0.165777 0.297986 0.605863 0.122 Uiso 1 1 calc R U . . .
C30 C 0.2534(3) 0.2202(2) 0.6610(2) 0.0849(11) Uani 1 1 d D . . . .
C31 C 0.1460(6) 0.1738(6) 0.6504(5) 0.119(3) Uani 0.738(5) 1 d D . P E 1
C31A C 0.1538(17) 0.1785(14) 0.6791(15) 0.119(3) Uani 0.262(5) 1 d D . P E 2
C32 C 0.5410(3) 0.34094(19) 0.8270(2) 0.0757(10) Uani 1 1 d D . . . .
C33 C 0.5499(6) 0.4199(3) 0.8399(4) 0.1009(15) Uani 0.835(5) 1 d D . P F 1
C33A C 0.536(2) 0.4197(9) 0.8322(15) 0.1009(15) Uani 0.165(5) 1 d D . P F 2
C34 C 0.4898(4) 0.3002(2) 0.8694(2) 0.0889(12) Uani 1 1 d . . . . .
H34 H 0.458680 0.321580 0.903718 0.107 Uiso 1 1 calc R U . . .
C35 C 0.4834(3) 0.2283(2) 0.8625(2) 0.0728(9) Uani 1 1 d D . . . .
C36 C 0.4368(10) 0.1838(5) 0.9157(6) 0.109(2) Uani 0.670(10) 1 d D . P G 1
C36A C 0.4315(19) 0.1959(12) 0.9183(9) 0.109(2) Uani 0.330(10) 1 d D . P G 2
F1 F 0.3050(4) 0.1601(2) 0.4463(3) 0.1512(19) Uani 0.903(7) 1 d D . P C 1
F1A F 0.277(3) 0.163(2) 0.488(2) 0.1512(19) Uani 0.097(7) 1 d D . P C 2
F2 F 0.3733(3) 0.0581(2) 0.44528(17) 0.1122(12) Uani 0.903(7) 1 d D . P C 1
F2A F 0.356(3) 0.104(2) 0.4234(13) 0.1122(12) Uani 0.097(7) 1 d D . P C 2
F3 F 0.2864(4) 0.0876(3) 0.5240(2) 0.1399(17) Uani 0.903(7) 1 d D . P C 1
F3A F 0.326(3) 0.0574(18) 0.515(2) 0.1399(17) Uani 0.097(7) 1 d D . P C 2
F4 F 0.8300(3) 0.16804(17) 0.5289(3) 0.1319(14) Uani 0.903(5) 1 d D . P B 1
F4A F 0.858(2) 0.1536(18) 0.573(2) 0.1304(14) Uani 0.097(5) 1 d D . P B 2
F5 F 0.7742(3) 0.0648(2) 0.4994(3) 0.1505(19) Uani 0.903(5) 1 d D . P B 1
F5A F 0.768(3) 0.121(2) 0.4749(15) 0.1319(14) Uani 0.097(5) 1 d D . P B 2
F6 F 0.8591(3) 0.0883(2) 0.6040(2) 0.1304(14) Uani 0.903(5) 1 d D . P B 1
F6A F 0.803(3) 0.0502(15) 0.562(2) 0.1505(19) Uani 0.097(5) 1 d D . P B 2
F7 F 0.6472(3) 0.44537(17) 0.8350(3) 0.1358(17) Uani 0.835(5) 1 d D . P F 1
F7A F 0.616(2) 0.4376(10) 0.8840(16) 0.1358(17) Uani 0.165(5) 1 d D . P F 2
F8 F 0.4724(5) 0.4514(2) 0.7926(3) 0.163(2) Uani 0.835(5) 1 d D . P F 1
F8A F 0.551(2) 0.4538(10) 0.7780(14) 0.163(2) Uani 0.165(5) 1 d D . P F 2
F9 F 0.5292(7) 0.4396(2) 0.9005(3) 0.184(3) Uani 0.835(5) 1 d D . P F 1
F9A F 0.447(2) 0.4411(13) 0.8529(18) 0.184(3) Uani 0.165(5) 1 d D . P F 2
F10 F 0.3687(6) 0.4242(4) 0.5583(4) 0.150(2) Uani 0.652(4) 1 d D . P D 1
F10A F 0.3893(14) 0.4389(6) 0.6007(9) 0.171(2) Uani 0.348(4) 1 d D . P D 2
F11 F 0.3102(7) 0.4490(3) 0.6499(4) 0.171(2) Uani 0.652(4) 1 d D . P D 1
F11A F 0.2187(12) 0.4274(8) 0.6082(7) 0.156(3) Uani 0.348(4) 1 d D . P D 2
F12 F 0.1962(5) 0.4140(4) 0.5620(4) 0.156(3) Uani 0.652(4) 1 d D . P D 1
F12A F 0.2691(9) 0.3841(5) 0.5176(6) 0.150(2) Uani 0.348(4) 1 d D . P D 2
F13 F 0.0921(4) 0.1644(4) 0.5865(3) 0.184(3) Uani 0.738(5) 1 d D . P E 1
F13A F 0.151(5) 0.1129(14) 0.667(5) 0.194(4) Uani 0.262(5) 1 d D . P E 2
F14 F 0.1698(14) 0.1146(5) 0.6789(15) 0.194(4) Uani 0.738(5) 1 d D . P E 1
F14A F 0.1449(11) 0.1879(9) 0.7412(10) 0.159(3) Uani 0.262(5) 1 d D . P E 2
F15 F 0.0694(5) 0.2029(3) 0.6832(4) 0.159(3) Uani 0.738(5) 1 d D . P E 1
F15A F 0.0604(16) 0.2091(14) 0.6383(12) 0.184(3) Uani 0.262(5) 1 d D . P E 2
F16 F 0.3794(8) 0.1275(5) 0.8888(7) 0.157(4) Uani 0.670(10) 1 d D . P G 1
F16A F 0.3237(19) 0.2110(12) 0.9037(10) 0.168(5) Uani 0.330(10) 1 d D . P G 2
F17 F 0.3617(10) 0.2175(5) 0.9449(6) 0.168(5) Uani 0.670(10) 1 d D . P G 1
F17A F 0.4681(14) 0.2187(7) 0.9819(5) 0.132(5) Uani 0.330(10) 1 d D . P G 2
F18 F 0.5213(6) 0.1573(5) 0.9627(4) 0.168(4) Uani 0.670(10) 1 d D . P G 1
F18A F 0.4367(18) 0.1299(11) 0.9106(16) 0.157(4) Uani 0.330(10) 1 d D . P G 2
La1 La 0.55397(2) 0.21638(2) 0.69838(2) 0.05793(8) Uani 1 1 d . . . . .
N1 N 0.7578(3) 0.18857(17) 0.78146(16) 0.0753(8) Uani 1 1 d . . . . .
N2 N 0.5285(3) 0.07618(16) 0.70797(15) 0.0729(8) Uani 1 1 d . . . . .
N3 N 0.6816(3) 0.31317(15) 0.65036(17) 0.0748(8) Uani 1 1 d . . . . .
N4 N 0.6486(3) 0.38042(15) 0.64518(18) 0.0816(9) Uani 1 1 d . . . . .
H4A H 0.583644 0.394936 0.650812 0.098 Uiso 1 1 calc R U . . .
N5 N 0.8409(3) 0.15017(17) 0.76623(16) 0.0802(8) Uani 1 1 d . . . . .
H5A H 0.839726 0.132045 0.725752 0.096 Uiso 1 1 calc R U . . .
N6 N 0.4258(3) 0.05183(17) 0.71074(19) 0.0903(10) Uani 1 1 d . . . . .
H6A H 0.369081 0.077648 0.714654 0.108 Uiso 1 1 calc R U . . .
O1 O 0.4506(2) 0.17859(13) 0.58038(12) 0.0752(6) Uani 1 1 d . . . . .
O2 O 0.68327(19) 0.16015(12) 0.62734(12) 0.0702(6) Uani 1 1 d . . . . .
O3 O 0.4304(2) 0.31776(13) 0.64727(14) 0.0792(7) Uani 1 1 d . . . . .
O4 O 0.3434(2) 0.19402(14) 0.69436(14) 0.0782(6) Uani 1 1 d . . . . .
O5 O 0.5849(2) 0.32100(13) 0.77890(14) 0.0860(7) Uani 1 1 d . . . . .
O6 O 0.5163(2) 0.19168(13) 0.81855(12) 0.0754(6) 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
C1 N3 1.299(4) . ?
C1 C7 1.409(5) . ?
C1 H1 0.9300 . ?
C2 N4 1.354(4) . ?
C2 C7 1.384(5) . ?
C2 C3 1.395(5) . ?
C3 C5 1.355(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.365(6) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C8 N1 1.305(4) . ?
C8 C14 1.378(5) . ?
C8 H8 0.9300 . ?
C9 C14 1.383(5) . ?
C9 C10 1.384(6) . ?
C9 N5 1.390(4) . ?
C10 C11 1.360(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 H13 0.9300 . ?
C15 N2 1.311(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C21 1.372(5) . ?
C16 C17A 1.421(15) . ?
C16 C17 1.432(9) . ?
C17 C18 1.341(10) . ?
C17 H17 0.9300 . ?
C17A C18A 1.328(16) . ?
C17A H17A 0.9300 . ?
C18 C19 1.406(15) . ?
C18 H18 0.9300 . ?
C18A C19A 1.41(2) . ?
C18A H18A 0.9300 . ?
C19 C20 1.376(10) . ?
C19 H19 0.9300 . ?
C19A C20A 1.386(16) . ?
C19A H19A 0.9300 . ?
C20 C21 1.405(10) . ?
C20 H20 0.9300 . ?
C20A C21 1.415(17) . ?
C20A H20A 0.9300 . ?
C21 N6 1.362(5) . ?
C22 F5 1.316(6) . ?
C22 F4 1.317(5) . ?
C22 F6 1.325(6) . ?
C22 C23 1.524(6) . ?
C22A F5A 1.293(19) . ?
C22A F4A 1.299(19) . ?
C22A F6A 1.31(2) . ?
C22A C23 1.504(18) . ?
C23 O2 1.249(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
C25 O1 1.241(4) . ?
C25 C26A 1.522(18) . ?
C25 C26 1.537(6) . ?
C26 F1 1.296(6) . ?
C26 F3 1.314(6) . ?
C26 F2 1.331(6) . ?
C26A F1A 1.279(19) . ?
C26A F3A 1.300(19) . ?
C26A F2A 1.316(19) . ?
C27 F12 1.299(10) . ?
C27 F10 1.339(9) . ?
C27 F11 1.350(11) . ?
C27 C28 1.510(3) . ?
C27A F12A 1.307(16) . ?
C27A F11A 1.326(17) . ?
C27A F10A 1.337(15) . ?
C27A C28 1.501(14) . ?
C28 O3 1.240(4) . ?
C28 C29 1.369(6) . ?
C29 C30 1.381(6) . ?
C29 H29 0.9300 . ?
C30 O4 1.243(5) . ?
C30 C31A 1.545(16) . ?
C30 C31 1.547(8) . ?
C31 F14 1.267(17) . ?
C31 F13 1.288(10) . ?
C31 F15 1.352(9) . ?
C31A F14A 1.25(2) . ?
C31A F13A 1.28(2) . ?
C31A F15A 1.363(18) . ?
C32 O5 1.233(4) . ?
C32 C34 1.378(6) . ?
C32 C33A 1.514(17) . ?
C32 C33 1.533(6) . ?
C33 F7 1.293(7) . ?
C33 F8 1.310(7) . ?
C33 F9 1.314(7) . ?
C33A F7A 1.281(19) . ?
C33A F8A 1.290(18) . ?
C33A F9A 1.295(19) . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 O6 1.238(4) . ?
C35 C36A 1.502(14) . ?
C35 C36 1.540(9) . ?
C36 F18 1.315(12) . ?
C36 F16 1.326(12) . ?
C36 F17 1.336(10) . ?
C36A F18A 1.274(19) . ?
C36A F17A 1.300(17) . ?
C36A F16A 1.301(19) . ?
La1 O1 2.476(2) . ?
La1 O3 2.518(2) . ?
La1 O5 2.523(3) . ?
La1 O6 2.527(2) . ?
La1 O2 2.539(2) . ?
La1 O4 2.559(3) . ?
La1 N1 2.686(3) . ?
La1 N3 2.703(3) . ?
La1 N2 2.714(3) . ?
N1 N5 1.328(4) . ?
N2 N6 1.335(4) . ?
N3 N4 1.345(4) . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8600 . ?

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
N3 C1 C7 111.7(3) . . ?
N3 C1 H1 124.2 . . ?
C7 C1 H1 124.2 . . ?
N4 C2 C7 106.4(3) . . ?
N4 C2 C3 131.6(4) . . ?
C7 C2 C3 122.0(4) . . ?
C5 C3 C2 116.4(4) . . ?
C5 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C6 C4 C5 121.0(4) . . ?
C6 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C5 C4 122.7(4) . . ?
C3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C4 C6 C7 118.1(4) . . ?
C4 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 C1 104.2(3) . . ?
C6 C7 C1 136.0(4) . . ?
N1 C8 C14 112.5(3) . . ?
N1 C8 H8 123.7 . . ?
C14 C8 H8 123.7 . . ?
C14 C9 C10 122.5(4) . . ?
C14 C9 N5 105.3(3) . . ?
C10 C9 N5 132.2(4) . . ?
C11 C10 C9 116.6(5) . . ?
C11 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 117.6(5) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C8 C14 C9 105.0(3) . . ?
C8 C14 C13 135.7(4) . . ?
C9 C14 C13 119.3(4) . . ?
N2 C15 C16 111.2(4) . . ?
N2 C15 H15 124.4 . . ?
C16 C15 H15 124.4 . . ?
C21 C16 C15 104.8(3) . . ?
C21 C16 C17A 109.7(16) . . ?
C15 C16 C17A 144.0(16) . . ?
C21 C16 C17 122.3(10) . . ?
C15 C16 C17 132.7(10) . . ?
C18 C17 C16 117.3(9) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C18A C17A C16 123(2) . . ?
C18A C17A H17A 118.7 . . ?
C16 C17A H17A 118.7 . . ?
C17 C18 C19 120.2(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17A C18A C19A 122(2) . . ?
C17A C18A H18A 118.8 . . ?
C19A C18A H18A 118.8 . . ?
C20 C19 C18 123.1(12) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C20A C19A C18A 119(2) . . ?
C20A C19A H19A 120.3 . . ?
C18A C19A H19A 120.3 . . ?
C19 C20 C21 117.0(12) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C19A C20A C21 111.7(19) . . ?
C19A C20A H20A 124.1 . . ?
C21 C20A H20A 124.1 . . ?
N6 C21 C16 106.5(3) . . ?
N6 C21 C20 133.9(11) . . ?
C16 C21 C20 119.5(10) . . ?
N6 C21 C20A 121.9(16) . . ?
C16 C21 C20A 131.3(17) . . ?
F5 C22 F4 107.8(5) . . ?
F5 C22 F6 106.9(5) . . ?
F4 C22 F6 104.6(5) . . ?
F5 C22 C23 114.7(4) . . ?
F4 C22 C23 110.0(4) . . ?
F6 C22 C23 112.3(4) . . ?
F5A C22A F4A 107(2) . . ?
F5A C22A F6A 111(2) . . ?
F4A C22A F6A 106(2) . . ?
F5A C22A C23 117(2) . . ?
F4A C22A C23 109(2) . . ?
F6A C22A C23 106(2) . . ?
O2 C23 C24 127.5(3) . . ?
O2 C23 C22A 118.5(13) . . ?
C24 C23 C22A 113.9(13) . . ?
O2 C23 C22 113.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
O1 C25 C24 127.5(3) . . ?
O1 C25 C26A 108.8(12) . . ?
C24 C25 C26A 123.8(12) . . ?
O1 C25 C26 113.6(4) . . ?
C24 C25 C26 119.0(4) . . ?
F1 C26 F3 107.4(5) . . ?
F1 C26 F2 107.8(4) . . ?
F3 C26 F2 106.2(5) . . ?
F1 C26 C25 111.5(4) . . ?
F3 C26 C25 110.3(4) . . ?
F2 C26 C25 113.3(4) . . ?
F1A C26A F3A 113(3) . . ?
F1A C26A F2A 106(2) . . ?
F3A C26A F2A 107(2) . . ?
F1A C26A C25 112(2) . . ?
F3A C26A C25 106(2) . . ?
F2A C26A C25 113(2) . . ?
F12 C27 F10 105.8(8) . . ?
F12 C27 F11 102.4(7) . . ?
F10 C27 F11 103.6(8) . . ?
F12 C27 C28 118.9(8) . . ?
F10 C27 C28 112.3(7) . . ?
F11 C27 C28 112.3(7) . . ?
F12A C27A F11A 110.0(14) . . ?
F12A C27A F10A 112.2(15) . . ?
F11A C27A F10A 104.5(15) . . ?
F12A C27A C28 111.7(12) . . ?
F11A C27A C28 107.8(13) . . ?
F10A C27A C28 110.3(12) . . ?
O3 C28 C29 128.0(4) . . ?
O3 C28 C27A 113.8(8) . . ?
C29 C28 C27A 117.8(8) . . ?
O3 C28 C27 114.4(5) . . ?
C29 C28 C27 117.5(5) . . ?
C28 C29 C30 123.0(4) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
O4 C30 C29 127.7(4) . . ?
O4 C30 C31A 107.7(10) . . ?
C29 C30 C31A 122.8(10) . . ?
O4 C30 C31 116.6(5) . . ?
C29 C30 C31 115.6(5) . . ?
F14 C31 F13 108.6(14) . . ?
F14 C31 F15 106.0(13) . . ?
F13 C31 F15 105.2(7) . . ?
F14 C31 C30 110.7(9) . . ?
F13 C31 C30 116.2(7) . . ?
F15 C31 C30 109.7(7) . . ?
F14A C31A F13A 108(4) . . ?
F14A C31A F15A 106(2) . . ?
F13A C31A F15A 109(3) . . ?
F14A C31A C30 112.4(18) . . ?
F13A C31A C30 117(3) . . ?
F15A C31A C30 103.2(15) . . ?
O5 C32 C34 127.2(3) . . ?
O5 C32 C33A 112.9(11) . . ?
C34 C32 C33A 119.6(11) . . ?
O5 C32 C33 113.9(4) . . ?
C34 C32 C33 118.9(4) . . ?
F7 C33 F8 107.1(6) . . ?
F7 C33 F9 108.0(6) . . ?
F8 C33 F9 104.9(6) . . ?
F7 C33 C32 113.0(5) . . ?
F8 C33 C32 108.9(5) . . ?
F9 C33 C32 114.3(6) . . ?
F7A C33A F8A 107(2) . . ?
F7A C33A F9A 102(2) . . ?
F8A C33A F9A 112(2) . . ?
F7A C33A C32 106.7(17) . . ?
F8A C33A C32 115.8(18) . . ?
F9A C33A C32 112.5(19) . . ?
C32 C34 C35 121.8(4) . . ?
C32 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
O6 C35 C34 127.7(4) . . ?
O6 C35 C36A 120.9(9) . . ?
C34 C35 C36A 111.3(9) . . ?
O6 C35 C36 111.8(5) . . ?
C34 C35 C36 120.4(5) . . ?
F18 C36 F16 102.8(9) . . ?
F18 C36 F17 112.6(9) . . ?
F16 C36 F17 102.6(9) . . ?
F18 C36 C35 110.0(8) . . ?
F16 C36 C35 114.7(8) . . ?
F17 C36 C35 113.5(8) . . ?
F18A C36A F17A 115(2) . . ?
F18A C36A F16A 105.5(19) . . ?
F17A C36A F16A 104.4(17) . . ?
F18A C36A C35 106.6(16) . . ?
F17A C36A C35 116.4(14) . . ?
F16A C36A C35 107.6(15) . . ?
O1 La1 O3 73.85(8) . . ?
O1 La1 O5 141.94(9) . . ?
O3 La1 O5 68.22(9) . . ?
O1 La1 O6 130.69(8) . . ?
O3 La1 O6 107.55(8) . . ?
O5 La1 O6 66.63(8) . . ?
O1 La1 O2 67.25(8) . . ?
O3 La1 O2 119.44(8) . . ?
O5 La1 O2 130.64(8) . . ?
O6 La1 O2 133.01(8) . . ?
O1 La1 O4 68.08(8) . . ?
O3 La1 O4 67.60(8) . . ?
O5 La1 O4 99.41(9) . . ?
O6 La1 O4 67.68(8) . . ?
O2 La1 O4 129.40(8) . . ?
O1 La1 N1 135.47(9) . . ?
O3 La1 N1 140.98(9) . . ?
O5 La1 N1 77.86(10) . . ?
O6 La1 N1 74.23(9) . . ?
O2 La1 N1 69.88(9) . . ?
O4 La1 N1 139.16(9) . . ?
O1 La1 N3 95.03(9) . . ?
O3 La1 N3 70.50(9) . . ?
O5 La1 N3 69.69(9) . . ?
O6 La1 N3 132.87(9) . . ?
O2 La1 N3 68.83(8) . . ?
O4 La1 N3 137.69(9) . . ?
N1 La1 N3 80.24(10) . . ?
O1 La1 N2 74.52(9) . . ?
O3 La1 N2 136.39(9) . . ?
O5 La1 N2 138.28(9) . . ?
O6 La1 N2 72.84(8) . . ?
O2 La1 N2 73.15(8) . . ?
O4 La1 N2 73.14(9) . . ?
N1 La1 N2 82.22(9) . . ?
N3 La1 N2 141.63(9) . . ?
C8 N1 N5 106.2(3) . . ?
C8 N1 La1 126.0(3) . . ?
N5 N1 La1 127.6(2) . . ?
C15 N2 N6 106.2(3) . . ?
C15 N2 La1 135.3(3) . . ?
N6 N2 La1 117.9(2) . . ?
C1 N3 N4 106.1(3) . . ?
C1 N3 La1 133.1(2) . . ?
N4 N3 La1 120.1(2) . . ?
N3 N4 C2 111.6(3) . . ?
N3 N4 H4A 124.2 . . ?
C2 N4 H4A 124.2 . . ?
N1 N5 C9 111.0(3) . . ?
N1 N5 H5A 124.5 . . ?
C9 N5 H5A 124.5 . . ?
N2 N6 C21 111.3(3) . . ?
N2 N6 H6A 124.3 . . ?
C21 N6 H6A 124.3 . . ?
C25 O1 La1 136.9(2) . . ?
C23 O2 La1 136.2(2) . . ?
C28 O3 La1 136.6(2) . . ?
C30 O4 La1 134.1(2) . . ?
C32 O5 La1 133.6(2) . . ?
C35 O6 La1 133.3(2) . . ?

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
N4 C2 C3 C5 178.9(4) . . . . ?
C7 C2 C3 C5 -1.2(6) . . . . ?
C2 C3 C5 C4 0.5(7) . . . . ?
C6 C4 C5 C3 0.7(8) . . . . ?
C5 C4 C6 C7 -1.2(7) . . . . ?
N4 C2 C7 C6 -179.4(4) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
N4 C2 C7 C1 -0.4(4) . . . . ?
C3 C2 C7 C1 179.7(4) . . . . ?
C4 C6 C7 C2 0.6(6) . . . . ?
C4 C6 C7 C1 -178.1(4) . . . . ?
N3 C1 C7 C2 -0.1(4) . . . . ?
N3 C1 C7 C6 178.7(4) . . . . ?
C14 C9 C10 C11 -1.4(6) . . . . ?
N5 C9 C10 C11 -179.6(4) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
N1 C8 C14 C9 0.0(4) . . . . ?
N1 C8 C14 C13 179.1(5) . . . . ?
C10 C9 C14 C8 -178.6(4) . . . . ?
N5 C9 C14 C8 0.0(4) . . . . ?
C10 C9 C14 C13 2.0(6) . . . . ?
N5 C9 C14 C13 -179.4(4) . . . . ?
C12 C13 C14 C8 180.0(5) . . . . ?
C12 C13 C14 C9 -1.0(7) . . . . ?
N2 C15 C16 C21 0.5(4) . . . . ?
N2 C15 C16 C17A 164(3) . . . . ?
N2 C15 C16 C17 -175.1(13) . . . . ?
C21 C16 C17 C18 6.3(19) . . . . ?
C15 C16 C17 C18 -178.7(11) . . . . ?
C21 C16 C17A C18A -10(4) . . . . ?
C15 C16 C17A C18A -173(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C16 C17A C18A C19A -4(8) . . . . ?
C17 C18 C19 C20 -6(5) . . . . ?
C17A C18A C19A C20A 15(13) . . . . ?
C18 C19 C20 C21 5(6) . . . . ?
C18A C19A C20A C21 -10(14) . . . . ?
C15 C16 C21 N6 -0.6(4) . . . . ?
C17A C16 C21 N6 -170.2(17) . . . . ?
C17 C16 C21 N6 175.5(12) . . . . ?
C15 C16 C21 C20 176(3) . . . . ?
C17 C16 C21 C20 -8(3) . . . . ?
C15 C16 C21 C20A -174(7) . . . . ?
C17A C16 C21 C20A 16(7) . . . . ?
C19 C20 C21 N6 178(2) . . . . ?
C19 C20 C21 C16 2(5) . . . . ?
C19A C20A C21 N6 -179(6) . . . . ?
C19A C20A C21 C16 -6(13) . . . . ?
F5A C22A C23 O2 -143(2) . . . . ?
F4A C22A C23 O2 -22(3) . . . . ?
F6A C22A C23 O2 92(3) . . . . ?
F5A C22A C23 C24 34(3) . . . . ?
F4A C22A C23 C24 156(2) . . . . ?
F6A C22A C23 C24 -91(2) . . . . ?
F5 C22 C23 O2 161.5(5) . . . . ?
F4 C22 C23 O2 -76.9(6) . . . . ?
F6 C22 C23 O2 39.2(5) . . . . ?
F5 C22 C23 C24 -17.5(7) . . . . ?
F4 C22 C23 C24 104.1(5) . . . . ?
F6 C22 C23 C24 -139.8(4) . . . . ?
O2 C23 C24 C25 8.2(6) . . . . ?
C22A C23 C24 C25 -169.1(14) . . . . ?
C22 C23 C24 C25 -173.0(4) . . . . ?
C23 C24 C25 O1 7.1(6) . . . . ?
C23 C24 C25 C26A -174.7(16) . . . . ?
C23 C24 C25 C26 -173.2(4) . . . . ?
O1 C25 C26 F1 69.1(6) . . . . ?
C24 C25 C26 F1 -110.6(5) . . . . ?
O1 C25 C26 F3 -50.2(6) . . . . ?
C24 C25 C26 F3 130.1(5) . . . . ?
O1 C25 C26 F2 -169.1(4) . . . . ?
C24 C25 C26 F2 11.1(7) . . . . ?
O1 C25 C26A F1A 27(3) . . . . ?
C24 C25 C26A F1A -151(2) . . . . ?
O1 C25 C26A F3A -96(2) . . . . ?
C24 C25 C26A F3A 86(3) . . . . ?
O1 C25 C26A F2A 147(2) . . . . ?
C24 C25 C26A F2A -31(3) . . . . ?
F12A C27A C28 O3 105.2(13) . . . . ?
F11A C27A C28 O3 -133.8(12) . . . . ?
F10A C27A C28 O3 -20.3(17) . . . . ?
F12A C27A C28 C29 -68.4(15) . . . . ?
F11A C27A C28 C29 52.5(15) . . . . ?
F10A C27A C28 C29 166.1(12) . . . . ?
F12 C27 C28 O3 167.1(8) . . . . ?
F10 C27 C28 O3 42.8(11) . . . . ?
F11 C27 C28 O3 -73.4(9) . . . . ?
F12 C27 C28 C29 -17.1(12) . . . . ?
F10 C27 C28 C29 -141.4(8) . . . . ?
F11 C27 C28 C29 102.4(9) . . . . ?
O3 C28 C29 C30 4.9(8) . . . . ?
C27A C28 C29 C30 177.6(9) . . . . ?
C27 C28 C29 C30 -170.2(7) . . . . ?
C28 C29 C30 O4 2.1(8) . . . . ?
C28 C29 C30 C31A 165.0(15) . . . . ?
C28 C29 C30 C31 -172.8(6) . . . . ?
O4 C30 C31 F14 0.0(15) . . . . ?
C29 C30 C31 F14 175.5(14) . . . . ?
O4 C30 C31 F13 -124.4(8) . . . . ?
C29 C30 C31 F13 51.1(10) . . . . ?
O4 C30 C31 F15 116.6(7) . . . . ?
C29 C30 C31 F15 -67.9(9) . . . . ?
O4 C30 C31A F14A 69(2) . . . . ?
C29 C30 C31A F14A -96.8(19) . . . . ?
O4 C30 C31A F13A -58(4) . . . . ?
C29 C30 C31A F13A 136(4) . . . . ?
O4 C30 C31A F15A -177.7(19) . . . . ?
C29 C30 C31A F15A 16(3) . . . . ?
O5 C32 C33 F7 -40.1(7) . . . . ?
C34 C32 C33 F7 138.2(6) . . . . ?
O5 C32 C33 F8 78.8(7) . . . . ?
C34 C32 C33 F8 -102.9(7) . . . . ?
O5 C32 C33 F9 -164.3(6) . . . . ?
C34 C32 C33 F9 14.1(8) . . . . ?
O5 C32 C33A F7A -103(2) . . . . ?
C34 C32 C33A F7A 83(2) . . . . ?
O5 C32 C33A F8A 16(3) . . . . ?
C34 C32 C33A F8A -158.2(18) . . . . ?
O5 C32 C33A F9A 146(2) . . . . ?
C34 C32 C33A F9A -28(3) . . . . ?
O5 C32 C34 C35 0.9(7) . . . . ?
C33A C32 C34 C35 174.3(13) . . . . ?
C33 C32 C34 C35 -177.2(4) . . . . ?
C32 C34 C35 O6 -2.8(7) . . . . ?
C32 C34 C35 C36A 175.7(10) . . . . ?
C32 C34 C35 C36 173.6(7) . . . . ?
O6 C35 C36 F18 78.2(9) . . . . ?
C34 C35 C36 F18 -98.8(9) . . . . ?
O6 C35 C36 F16 -37.1(11) . . . . ?
C34 C35 C36 F16 146.0(8) . . . . ?
O6 C35 C36 F17 -154.7(9) . . . . ?
C34 C35 C36 F17 28.4(12) . . . . ?
O6 C35 C36A F18A 3(2) . . . . ?
C34 C35 C36A F18A -175.5(16) . . . . ?
O6 C35 C36A F17A 133.7(16) . . . . ?
C34 C35 C36A F17A -45(2) . . . . ?
O6 C35 C36A F16A -109.7(16) . . . . ?
C34 C35 C36A F16A 71.7(16) . . . . ?
C14 C8 N1 N5 0.1(4) . . . . ?
C14 C8 N1 La1 175.4(2) . . . . ?
C16 C15 N2 N6 -0.1(4) . . . . ?
C16 C15 N2 La1 -170.9(2) . . . . ?
C7 C1 N3 N4 0.5(4) . . . . ?
C7 C1 N3 La1 -169.9(2) . . . . ?
C1 N3 N4 C2 -0.8(4) . . . . ?
La1 N3 N4 C2 171.2(2) . . . . ?
C7 C2 N4 N3 0.7(4) . . . . ?
C3 C2 N4 N3 -179.4(4) . . . . ?
C8 N1 N5 C9 -0.1(4) . . . . ?
La1 N1 N5 C9 -175.3(2) . . . . ?
C14 C9 N5 N1 0.1(4) . . . . ?
C10 C9 N5 N1 178.5(4) . . . . ?
C15 N2 N6 C21 -0.3(4) . . . . ?
La1 N2 N6 C21 172.4(3) . . . . ?
C16 C21 N6 N2 0.6(5) . . . . ?
C20 C21 N6 N2 -176(3) . . . . ?
C20A C21 N6 N2 175(6) . . . . ?
C24 C25 O1 La1 -25.6(6) . . . . ?
C26A C25 O1 La1 156.0(14) . . . . ?
C26 C25 O1 La1 154.7(3) . . . . ?
C24 C23 O2 La1 -6.2(5) . . . . ?
C22A C23 O2 La1 170.9(14) . . . . ?
C22 C23 O2 La1 174.9(3) . . . . ?
C29 C28 O3 La1 6.1(7) . . . . ?
C27A C28 O3 La1 -166.8(8) . . . . ?
C27 C28 O3 La1 -178.7(5) . . . . ?
C29 C30 O4 La1 -19.4(7) . . . . ?
C31A C30 O4 La1 175.7(13) . . . . ?
C31 C30 O4 La1 155.5(5) . . . . ?
C34 C32 O5 La1 26.4(6) . . . . ?
C33A C32 O5 La1 -147.4(12) . . . . ?
C33 C32 O5 La1 -155.4(3) . . . . ?
C34 C35 O6 La1 -22.3(6) . . . . ?
C36A C35 O6 La1 159.3(10) . . . . ?
C36 C35 O6 La1 161.0(6) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.049

