# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_fjf190_mf
_database_code_depnum_ccdc_archive 'CCDC 1980627'
loop_
_audit_author_name
_audit_author_address
'Lourdes Infantes'
;CSIC
Spain
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 N O4'
_chemical_formula_sum            'C14 H13 N O4'
_chemical_formula_weight         259.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1411(5)
_cell_length_b                   7.8726(5)
_cell_length_c                   10.6572(6)
_cell_angle_alpha                102.100(4)
_cell_angle_beta                 92.658(4)
_cell_angle_gamma                101.463(4)
_cell_volume                     571.71(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1991
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      65.16
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4613
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        66.413
_diffrn_reflns_theta_max         66.413
_diffrn_reflns_theta_min         4.261
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1543
_reflns_number_total             1865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.05360(13) -0.02683(13) -0.15512(9) 0.0229(3) Uani 1 1 d . . . . .
O3A O 0.27565(16) -0.02688(14) -0.37494(10) 0.0298(3) Uani 1 1 d . . . . .
O3B O 0.21123(14) 0.20069(13) -0.45286(9) 0.0241(3) Uani 1 1 d . . . . .
O8 O 0.15037(13) 0.43698(13) 0.24342(9) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.13006(15) 0.23566(16) -0.00847(11) 0.0181(3) Uani 1 1 d . . . . .
H1 H 0.071(3) 0.174(3) 0.0493(17) 0.036(5) Uiso 1 1 d . . . . .
C2 C 0.12642(18) 0.13394(18) -0.13157(13) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.20662(18) 0.22642(19) -0.23054(13) 0.0182(3) Uani 1 1 d . . . . .
C3A C 0.26749(17) 0.40713(18) -0.20066(13) 0.0179(3) Uani 1 1 d . . . . .
C3B C 0.23307(18) 0.11656(18) -0.35736(13) 0.0193(3) Uani 1 1 d . . . . .
C3C C 0.2500(2) 0.1096(2) -0.57892(14) 0.0271(4) Uani 1 1 d . . . . .
H3CA H 0.176(3) -0.014(3) -0.5965(18) 0.037(5) Uiso 1 1 d . . . . .
H3CB H 0.207(3) 0.169(3) -0.6400(19) 0.048(5) Uiso 1 1 d . . . . .
H3CC H 0.388(3) 0.108(3) -0.5810(18) 0.041(5) Uiso 1 1 d . . . . .
C4 C 0.34704(19) 0.54199(18) -0.27703(13) 0.0199(3) Uani 1 1 d . . . . .
H4A H 0.250(2) 0.544(2) -0.3429(15) 0.022(4) Uiso 1 1 d . . . . .
H4B H 0.453(2) 0.511(2) -0.3260(16) 0.029(4) Uiso 1 1 d . . . . .
C5 C 0.40728(19) 0.72315(18) -0.17832(13) 0.0210(3) Uani 1 1 d . . . . .
H5B H 0.341(2) 0.811(2) -0.2051(16) 0.028(4) Uiso 1 1 d . . . . .
H5A H 0.545(3) 0.770(2) -0.1714(16) 0.027(4) Uiso 1 1 d . . . . .
C5A C 0.34607(18) 0.68354(18) -0.05231(14) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.35707(19) 0.78650(19) 0.07024(14) 0.0213(3) Uani 1 1 d . . . . .
H6 H 0.411(2) 0.910(2) 0.0885(15) 0.022(4) Uiso 1 1 d . . . . .
C7 C 0.29092(19) 0.70522(19) 0.16982(13) 0.0215(3) Uani 1 1 d . . . . .
H7 H 0.301(2) 0.777(2) 0.2557(17) 0.027(4) Uiso 1 1 d . . . . .
C8 C 0.21407(18) 0.52422(19) 0.15031(13) 0.0193(3) Uani 1 1 d . . . . .
C8A C 0.1611(2) 0.5412(2) 0.37151(13) 0.0244(3) Uani 1 1 d . . . . .
H8AA H 0.079(2) 0.630(2) 0.3763(16) 0.027(4) Uiso 1 1 d . . . . .
H8AB H 0.291(2) 0.600(2) 0.4057(15) 0.023(4) Uiso 1 1 d . . . . .
H8AC H 0.109(2) 0.456(2) 0.4219(17) 0.030(4) Uiso 1 1 d . . . . .
C9A C 0.20109(17) 0.41744(18) 0.02474(13) 0.0176(3) Uani 1 1 d . . . . .
C9B C 0.26684(17) 0.50126(18) -0.07126(13) 0.0178(3) 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
O2 C2 1.2362(17) . ?
O3A C3B 1.2066(17) . ?
O3B C3B 1.3446(17) . ?
O3B C3C 1.4509(17) . ?
O8 C8 1.3662(17) . ?
O8 C8A 1.4275(16) . ?
N1 H1 0.93(2) . ?
N1 C2 1.3825(18) . ?
N1 C9A 1.3831(18) . ?
C2 C3 1.477(2) . ?
C3 C3A 1.366(2) . ?
C3 C3B 1.4862(19) . ?
C3A C4 1.509(2) . ?
C3A C9B 1.4228(19) . ?
C3C H3CA 0.989(19) . ?
C3C H3CB 0.95(2) . ?
C3C H3CC 0.99(2) . ?
C4 H4A 0.969(15) . ?
C4 H4B 0.983(17) . ?
C4 C5 1.553(2) . ?
C5 H5B 0.992(17) . ?
C5 H5A 0.975(17) . ?
C5 C5A 1.506(2) . ?
C5A C6 1.375(2) . ?
C5A C9B 1.4019(19) . ?
C6 H6 0.946(16) . ?
C6 C7 1.404(2) . ?
C7 H7 0.959(18) . ?
C7 C8 1.389(2) . ?
C8 C9A 1.4114(19) . ?
C8A H8AA 0.993(17) . ?
C8A H8AB 0.965(17) . ?
C8A H8AC 0.976(19) . ?
C9A C9B 1.381(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
C3B O3B C3C 115.10(11) . . ?
C8 O8 C8A 117.22(11) . . ?
C2 N1 H1 114.6(11) . . ?
C2 N1 C9A 123.35(13) . . ?
C9A N1 H1 121.9(11) . . ?
O2 C2 N1 119.63(13) . . ?
O2 C2 C3 123.03(13) . . ?
N1 C2 C3 117.32(12) . . ?
C2 C3 C3B 118.13(12) . . ?
C3A C3 C2 119.79(13) . . ?
C3A C3 C3B 121.88(13) . . ?
C3 C3A C4 133.75(13) . . ?
C3 C3A C9B 118.94(14) . . ?
C9B C3A C4 107.28(12) . . ?
O3A C3B O3B 122.92(13) . . ?
O3A C3B C3 125.79(13) . . ?
O3B C3B C3 111.24(12) . . ?
O3B C3C H3CA 108.3(11) . . ?
O3B C3C H3CB 107.2(12) . . ?
O3B C3C H3CC 110.7(11) . . ?
H3CA C3C H3CB 109.7(16) . . ?
H3CA C3C H3CC 108.7(15) . . ?
H3CB C3C H3CC 112.3(16) . . ?
C3A C4 H4A 109.8(9) . . ?
C3A C4 H4B 112.9(10) . . ?
C3A C4 C5 106.06(11) . . ?
H4A C4 H4B 103.8(13) . . ?
C5 C4 H4A 111.9(10) . . ?
C5 C4 H4B 112.6(10) . . ?
C4 C5 H5B 109.6(9) . . ?
C4 C5 H5A 111.7(10) . . ?
H5B C5 H5A 108.8(13) . . ?
C5A C5 C4 104.67(11) . . ?
C5A C5 H5B 111.6(10) . . ?
C5A C5 H5A 110.4(10) . . ?
C6 C5A C5 133.34(13) . . ?
C6 C5A C9B 117.69(14) . . ?
C9B C5A C5 108.96(12) . . ?
C5A C6 H6 121.1(10) . . ?
C5A C6 C7 119.02(13) . . ?
C7 C6 H6 119.9(10) . . ?
C6 C7 H7 119.1(11) . . ?
C8 C7 C6 122.88(13) . . ?
C8 C7 H7 118.0(11) . . ?
O8 C8 C7 125.64(13) . . ?
O8 C8 C9A 115.78(12) . . ?
C7 C8 C9A 118.58(14) . . ?
O8 C8A H8AA 111.2(10) . . ?
O8 C8A H8AB 112.9(10) . . ?
O8 C8A H8AC 104.3(10) . . ?
H8AA C8A H8AB 109.7(13) . . ?
H8AA C8A H8AC 108.7(14) . . ?
H8AB C8A H8AC 109.9(14) . . ?
N1 C9A C8 124.86(14) . . ?
C9B C9A N1 117.93(13) . . ?
C9B C9A C8 117.20(13) . . ?
C5A C9B C3A 112.86(13) . . ?
C9A C9B C3A 122.46(13) . . ?
C9A C9B C5A 124.63(13) . . ?

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
O2 C2 C3 C3A 173.52(12) . . . . ?
O2 C2 C3 C3B -11.44(17) . . . . ?
O8 C8 C9A N1 -0.02(18) . . . . ?
O8 C8 C9A C9B -179.11(10) . . . . ?
N1 C2 C3 C3A -4.72(17) . . . . ?
N1 C2 C3 C3B 170.32(11) . . . . ?
N1 C9A C9B C3A -1.37(18) . . . . ?
N1 C9A C9B C5A -178.72(11) . . . . ?
C2 N1 C9A C8 -177.34(11) . . . . ?
C2 N1 C9A C9B 1.74(18) . . . . ?
C2 C3 C3A C4 -177.08(11) . . . . ?
C2 C3 C3A C9B 5.13(18) . . . . ?
C2 C3 C3B O3A -33.88(18) . . . . ?
C2 C3 C3B O3B 148.72(12) . . . . ?
C3 C3A C4 C5 -173.94(13) . . . . ?
C3 C3A C9B C5A 175.50(11) . . . . ?
C3 C3A C9B C9A -2.13(19) . . . . ?
C3A C3 C3B O3A 141.05(15) . . . . ?
C3A C3 C3B O3B -36.35(16) . . . . ?
C3A C4 C5 C5A -3.76(12) . . . . ?
C3B C3 C3A C4 8.1(2) . . . . ?
C3B C3 C3A C9B -169.72(11) . . . . ?
C3C O3B C3B O3A -2.3(2) . . . . ?
C3C O3B C3B C3 175.18(11) . . . . ?
C4 C3A C9B C5A -2.83(14) . . . . ?
C4 C3A C9B C9A 179.54(10) . . . . ?
C4 C5 C5A C6 -179.38(13) . . . . ?
C4 C5 C5A C9B 2.20(13) . . . . ?
C5 C5A C6 C7 -177.75(12) . . . . ?
C5 C5A C9B C3A 0.34(15) . . . . ?
C5 C5A C9B C9A 177.91(11) . . . . ?
C5A C6 C7 C8 -0.05(19) . . . . ?
C6 C5A C9B C3A -178.36(10) . . . . ?
C6 C5A C9B C9A -0.79(19) . . . . ?
C6 C7 C8 O8 178.84(11) . . . . ?
C6 C7 C8 C9A -0.31(19) . . . . ?
C7 C8 C9A N1 179.21(11) . . . . ?
C7 C8 C9A C9B 0.12(17) . . . . ?
C8 C9A C9B C3A 177.79(11) . . . . ?
C8 C9A C9B C5A 0.44(18) . . . . ?
C8A O8 C8 C7 0.96(18) . . . . ?
C8A O8 C8 C9A -179.87(10) . . . . ?
C9A N1 C2 O2 -177.10(11) . . . . ?
C9A N1 C2 C3 1.20(18) . . . . ?
C9B C3A C4 C5 4.03(13) . . . . ?
C9B C5A C6 C7 0.56(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tubo1
_database_code_depnum_ccdc_archive 'CCDC 1980629'
loop_
_audit_author_name
_audit_author_address
'Lourdes Infantes'
;CSIC
Spain
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 N O5 P'
_chemical_formula_sum            'C16 H20 N O5 P'
_chemical_formula_weight         337.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0023 '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 0.0089 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0152 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1311 0.1291 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.804(4)
_cell_length_b                   13.802(5)
_cell_length_c                   16.169(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.79(6)
_cell_angle_gamma                90
_cell_volume                     3080.3(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.719
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31314
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        28.719
_diffrn_reflns_theta_max         28.719
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      100
_diffrn_detector                 'Silicon pixel detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 6M - Dectris'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XALOC-ALBA Syncrotron'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_source                   synchrotron
_diffrn_source_type              'BL13-XALOC, Alba Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4277
_reflns_number_total             5029
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       ?
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2014 Patterson'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0142(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1550P)²+3.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H101-N101 \\sim H201-N201
 with sigma of 0.02
3. Others
 Sof(H21H)=Sof(H21I)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H21F)=Sof(H21G)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C104(H10A,H10B), C105(H10C,H10D), C112(H11A,H11B), C114(H11F,H11G), C204(H20A,
 H20B), C205(H20C,H20D), C212(H21A,H21B), C214(H21F,H21G), C214(H21H,H21I)
4.b Aromatic/amide H refined with riding coordinates:
 C107(H107), C108(H108), C207(H207), C208(H208)
4.c Idealised Me refined as rotating group:
 C113(H11C,H11D,H11E), C115(H11H,H11I,H11J), C116(H11K,H11L,H11M), C213(H21C,
 H21D,H21E), C216(H21J,H21K,H21L), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H101 H -0.099(3) 0.349(3) 0.220(3) 0.038(14) Uiso 1 1 d D . . . .
H201 H -0.004(3) 0.357(3) 0.380(3) 0.034(13) Uiso 1 1 d D . . . .
N101 N -0.0605(2) 0.3558(2) 0.18438(17) 0.0108(6) Uani 1 1 d D . . . .
O101 O 0.06568(16) 0.33010(17) 0.27322(13) 0.0143(6) Uani 1 1 d . . . . .
O102 O 0.26265(17) 0.42034(19) 0.21926(15) 0.0227(6) Uani 1 1 d . . . . .
O103 O 0.28162(16) 0.33812(18) 0.07761(15) 0.0189(6) Uani 1 1 d . . . . .
O104 O 0.25055(16) 0.23692(18) 0.19822(14) 0.0167(6) Uani 1 1 d . . . . .
O105 O -0.25746(16) 0.38074(18) 0.15245(14) 0.0167(6) Uani 1 1 d . . . . .
P1 P 0.22955(6) 0.34247(6) 0.16447(5) 0.0135(3) Uani 1 1 d . . . . .
C101 C 0.0361(2) 0.3447(2) 0.2009(2) 0.0124(8) Uani 1 1 d . . . . .
C102 C 0.1045(2) 0.3489(2) 0.1318(2) 0.0101(7) Uani 1 1 d . . . . .
C103 C 0.0689(2) 0.3589(2) 0.0538(2) 0.0122(7) Uani 1 1 d . . . . .
C104 C 0.1141(2) 0.3630(3) -0.03097(19) 0.0138(7) Uani 1 1 d . . . . .
H10A H 0.147584 0.301391 -0.043386 0.017 Uiso 1 1 calc R . . . .
H10B H 0.161759 0.416547 -0.033677 0.017 Uiso 1 1 calc R . . . .
C105 C 0.0293(2) 0.3805(2) -0.09345(19) 0.0152(8) Uani 1 1 d . . . . .
H10C H 0.038656 0.441946 -0.123874 0.018 Uiso 1 1 calc R . . . .
H10D H 0.024717 0.326705 -0.133835 0.018 Uiso 1 1 calc R . . . .
C106 C -0.0602(2) 0.3851(2) -0.0417(2) 0.0132(7) Uani 1 1 d . . . . .
C107 C -0.1571(3) 0.4003(3) -0.0598(2) 0.0170(8) Uani 1 1 d . . . . .
H107 H -0.178119 0.411514 -0.115177 0.020 Uiso 1 1 calc R . . . .
C108 C -0.2236(2) 0.3988(2) 0.0041(2) 0.0148(7) Uani 1 1 d . . . . .
H108 H -0.290187 0.408575 -0.008955 0.018 Uiso 1 1 calc R . . . .
C109 C -0.1965(2) 0.3837(2) 0.0862(2) 0.0138(7) Uani 1 1 d . . . . .
C110 C -0.0979(2) 0.3697(2) 0.1062(2) 0.0119(7) Uani 1 1 d . . . . .
C111 C -0.0332(2) 0.3703(2) 0.04098(19) 0.0112(7) Uani 1 1 d . . . . .
C112 C 0.3872(3) 0.3247(4) 0.0791(2) 0.0316(10) Uani 1 1 d . . . . .
H11A H 0.403552 0.257342 0.094960 0.038 Uiso 1 1 calc R . . . .
H11B H 0.417648 0.369180 0.119902 0.038 Uiso 1 1 calc R . . . .
C113 C 0.4235(3) 0.3461(3) -0.0057(2) 0.0319(10) Uani 1 1 d . . . . .
H11C H 0.390790 0.303706 -0.045917 0.048 Uiso 1 1 calc GR . . . .
H11D H 0.493536 0.334623 -0.007198 0.048 Uiso 1 1 calc GR . . . .
H11E H 0.409998 0.413902 -0.019629 0.048 Uiso 1 1 calc GR . . . .
C114 C 0.2588(3) 0.2144(3) 0.2857(2) 0.0247(9) Uani 1 1 d . . . . .
H11F H 0.196240 0.226509 0.313114 0.030 Uiso 1 1 calc R . . . .
H11G H 0.308825 0.255814 0.312228 0.030 Uiso 1 1 calc R . . . .
C115 C 0.2862(3) 0.1099(3) 0.2940(2) 0.0262(9) Uani 1 1 d . . . . .
H11H H 0.238413 0.069788 0.264455 0.039 Uiso 1 1 calc GR . . . .
H11I H 0.287747 0.091880 0.352597 0.039 Uiso 1 1 calc GR . . . .
H11J H 0.350329 0.099620 0.270278 0.039 Uiso 1 1 calc GR . . . .
C116 C -0.3593(2) 0.3815(3) 0.1338(2) 0.0232(9) Uani 1 1 d . . . . .
H11K H -0.375185 0.438715 0.100438 0.035 Uiso 1 1 calc GR . . . .
H11L H -0.395606 0.383455 0.185445 0.035 Uiso 1 1 calc GR . . . .
H11M H -0.376614 0.322811 0.102883 0.035 Uiso 1 1 calc GR . . . .
N201 N -0.0420(2) 0.3583(2) 0.41842(17) 0.0102(6) Uani 1 1 d D . . . .
O201 O -0.16841(16) 0.33339(17) 0.32971(13) 0.0146(6) Uani 1 1 d . . . . .
O202 O -0.38971(17) 0.34968(19) 0.52647(15) 0.0213(6) Uani 1 1 d . . . . .
O203 O -0.35267(16) 0.4268(2) 0.38537(15) 0.0236(6) Uani 1 1 d . . . . .
O204 O -0.35649(16) 0.24558(19) 0.40429(14) 0.0192(6) Uani 1 1 d . . . . .
O205 O 0.15222(15) 0.38918(18) 0.44546(14) 0.0150(6) Uani 1 1 d . . . . .
P2 P -0.33313(6) 0.34321(7) 0.45022(6) 0.0157(3) Uani 1 1 d . . . . .
C201 C -0.1390(2) 0.3469(2) 0.4017(2) 0.0123(7) Uani 1 1 d . . . . .
C202 C -0.2055(2) 0.3508(2) 0.4722(2) 0.0102(7) Uani 1 1 d . . . . .
C203 C -0.1692(2) 0.3655(2) 0.5501(2) 0.0130(7) Uani 1 1 d . . . . .
C204 C -0.2140(2) 0.3727(3) 0.63504(19) 0.0164(8) Uani 1 1 d . . . . .
H20A H -0.245516 0.310869 0.650135 0.020 Uiso 1 1 calc R . . . .
H20B H -0.263102 0.425014 0.636160 0.020 Uiso 1 1 calc R . . . .
C205 C -0.1290(2) 0.3957(3) 0.6954(2) 0.0159(7) Uani 1 1 d . . . . .
H20C H -0.138440 0.459368 0.722236 0.019 Uiso 1 1 calc R . . . .
H20D H -0.123372 0.345283 0.738792 0.019 Uiso 1 1 calc R . . . .
C206 C -0.0399(2) 0.3967(2) 0.64227(19) 0.0127(7) Uani 1 1 d . . . . .
C207 C 0.0573(2) 0.4131(2) 0.6593(2) 0.0154(7) Uani 1 1 d . . . . .
H207 H 0.078956 0.425466 0.714352 0.018 Uiso 1 1 calc R . . . .
C208 C 0.1232(2) 0.4111(2) 0.5942(2) 0.0151(7) Uani 1 1 d . . . . .
H208 H 0.189845 0.422751 0.605904 0.018 Uiso 1 1 calc R . . . .
C209 C 0.0945(2) 0.3929(2) 0.5135(2) 0.0122(7) Uani 1 1 d . . . . .
C210 C -0.0046(2) 0.3766(2) 0.49581(19) 0.0102(7) Uani 1 1 d . . . . .
C211 C -0.0681(2) 0.3791(2) 0.5615(2) 0.0114(7) Uani 1 1 d . . . . .
C212 C -0.4320(3) 0.4941(3) 0.3938(2) 0.0294(9) Uani 1 1 d . . . . .
H21A H -0.415949 0.555895 0.366064 0.035 Uiso 1 1 calc R . . . .
H21B H -0.442505 0.507857 0.453150 0.035 Uiso 1 1 calc R . . . .
C213 C -0.5225(3) 0.4525(4) 0.3561(3) 0.0449(12) Uani 1 1 d . . . . .
H21C H -0.514518 0.446083 0.296192 0.067 Uiso 1 1 calc GR . . . .
H21D H -0.577229 0.495589 0.367179 0.067 Uiso 1 1 calc GR . . . .
H21E H -0.534942 0.388616 0.380129 0.067 Uiso 1 1 calc GR . . . .
C214 C -0.3547(3) 0.2264(3) 0.3159(2) 0.0324(10) Uani 1 1 d . . . . .
H21F H -0.342531 0.288063 0.286459 0.039 Uiso 0.707(18) 1 calc R . P A 1
H21G H -0.299972 0.182290 0.304293 0.039 Uiso 0.707(18) 1 calc R . P A 1
H21H H -0.287219 0.226371 0.295823 0.039 Uiso 0.293(18) 1 calc R . P A 2
H21I H -0.391980 0.276325 0.285121 0.039 Uiso 0.293(18) 1 calc R . P A 2
C216 C 0.2544(2) 0.3934(3) 0.4592(2) 0.0206(8) Uani 1 1 d . . . . .
H21J H 0.271230 0.454585 0.486584 0.031 Uiso 1 1 calc GR . . . .
H21K H 0.287486 0.389507 0.406044 0.031 Uiso 1 1 calc GR . . . .
H21L H 0.274713 0.339040 0.494332 0.031 Uiso 1 1 calc GR . . . .
C15A C -0.4414(5) 0.1846(7) 0.2839(4) 0.039(3) Uani 0.707(18) 1 d . . P A 1
H15A H -0.456016 0.125295 0.314712 0.059 Uiso 0.707(18) 1 calc GR . P A 1
H15B H -0.433180 0.168853 0.225351 0.059 Uiso 0.707(18) 1 calc GR . P A 1
H15C H -0.494867 0.230690 0.289715 0.059 Uiso 0.707(18) 1 calc GR . P A 1
C15B C -0.4013(12) 0.1257(14) 0.3042(10) 0.033(5) Uani 0.293(18) 1 d . . P A 2
H15D H -0.350732 0.075883 0.305852 0.049 Uiso 0.293(18) 1 calc GR . P A 2
H15E H -0.435366 0.123313 0.250659 0.049 Uiso 0.293(18) 1 calc GR . P A 2
H15F H -0.447400 0.113976 0.348634 0.049 Uiso 0.293(18) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N101 H101 0.80(4) . ?
N101 C101 1.365(5) . ?
N101 C110 1.372(4) . ?
O101 C101 1.249(4) . ?
O102 P1 1.462(3) . ?
O103 P1 1.588(2) . ?
O103 C112 1.469(4) . ?
O104 P1 1.581(3) . ?
O104 C114 1.451(4) . ?
O105 C109 1.371(4) . ?
O105 C116 1.433(4) . ?
P1 C102 1.800(3) . ?
C101 C102 1.475(4) . ?
C102 C103 1.355(5) . ?
C103 C104 1.515(4) . ?
C103 C111 1.429(5) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.555(5) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.504(4) . ?
C106 C107 1.381(5) . ?
C106 C111 1.398(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.391(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(5) . ?
C109 C110 1.409(5) . ?
C110 C111 1.392(4) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.496(5) . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C114 C115 1.497(6) . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
N201 H201 0.81(4) . ?
N201 C201 1.372(4) . ?
N201 C210 1.370(4) . ?
O201 C201 1.241(4) . ?
O202 P2 1.471(3) . ?
O203 P2 1.579(3) . ?
O203 C212 1.445(4) . ?
O204 P2 1.570(3) . ?
O204 C214 1.454(4) . ?
O205 C209 1.368(4) . ?
O205 C216 1.426(4) . ?
P2 C202 1.796(3) . ?
C201 C202 1.474(4) . ?
C202 C203 1.364(5) . ?
C203 C204 1.518(4) . ?
C203 C211 1.418(4) . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C204 C205 1.549(5) . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C205 C206 1.509(4) . ?
C206 C207 1.385(5) . ?
C206 C211 1.378(5) . ?
C207 H207 0.9500 . ?
C207 C208 1.402(5) . ?
C208 H208 0.9500 . ?
C208 C209 1.382(5) . ?
C209 C210 1.411(5) . ?
C210 C211 1.387(4) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.497(6) . ?
C213 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C214 H21F 0.9900 . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 C15A 1.421(7) . ?
C214 C15B 1.543(17) . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?

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
C101 N101 H101 120(4) . . ?
C101 N101 C110 123.4(3) . . ?
C110 N101 H101 116(4) . . ?
C112 O103 P1 116.8(2) . . ?
C114 O104 P1 123.0(2) . . ?
C109 O105 C116 116.5(3) . . ?
O102 P1 O103 114.98(13) . . ?
O102 P1 O104 114.45(14) . . ?
O102 P1 C102 115.61(15) . . ?
O103 P1 C102 100.72(15) . . ?
O104 P1 O103 100.80(13) . . ?
O104 P1 C102 108.48(13) . . ?
N101 C101 C102 118.8(3) . . ?
O101 C101 N101 120.5(3) . . ?
O101 C101 C102 120.8(3) . . ?
C101 C102 P1 113.4(2) . . ?
C103 C102 P1 127.8(3) . . ?
C103 C102 C101 118.8(3) . . ?
C102 C103 C104 134.2(3) . . ?
C102 C103 C111 119.4(3) . . ?
C111 C103 C104 106.4(3) . . ?
C103 C104 H10A 110.5 . . ?
C103 C104 H10B 110.5 . . ?
C103 C104 C105 106.1(3) . . ?
H10A C104 H10B 108.7 . . ?
C105 C104 H10A 110.5 . . ?
C105 C104 H10B 110.5 . . ?
C104 C105 H10C 110.7 . . ?
C104 C105 H10D 110.7 . . ?
H10C C105 H10D 108.8 . . ?
C106 C105 C104 105.2(3) . . ?
C106 C105 H10C 110.7 . . ?
C106 C105 H10D 110.7 . . ?
C107 C106 C105 133.6(3) . . ?
C107 C106 C111 118.0(3) . . ?
C111 C106 C105 108.4(3) . . ?
C106 C107 H107 120.4 . . ?
C106 C107 C108 119.1(3) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 118.6 . . ?
C109 C108 C107 122.7(3) . . ?
C109 C108 H108 118.6 . . ?
O105 C109 C108 126.2(3) . . ?
O105 C109 C110 114.7(3) . . ?
C108 C109 C110 119.1(3) . . ?
N101 C110 C109 125.6(3) . . ?
N101 C110 C111 117.5(3) . . ?
C111 C110 C109 117.0(3) . . ?
C106 C111 C103 113.8(3) . . ?
C110 C111 C103 122.1(3) . . ?
C110 C111 C106 124.0(3) . . ?
O103 C112 H11A 110.2 . . ?
O103 C112 H11B 110.2 . . ?
O103 C112 C113 107.8(3) . . ?
H11A C112 H11B 108.5 . . ?
C113 C112 H11A 110.2 . . ?
C113 C112 H11B 110.2 . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11D 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
O104 C114 H11F 110.1 . . ?
O104 C114 H11G 110.1 . . ?
O104 C114 C115 108.1(3) . . ?
H11F C114 H11G 108.4 . . ?
C115 C114 H11F 110.1 . . ?
C115 C114 H11G 110.1 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11I 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
O105 C116 H11K 109.5 . . ?
O105 C116 H11L 109.5 . . ?
O105 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C201 N201 H201 119(3) . . ?
C210 N201 H201 117(3) . . ?
C210 N201 C201 123.8(3) . . ?
C212 O203 P2 122.0(2) . . ?
C214 O204 P2 127.9(2) . . ?
C209 O205 C216 117.4(3) . . ?
O202 P2 O203 115.10(14) . . ?
O202 P2 O204 109.91(14) . . ?
O202 P2 C202 111.21(15) . . ?
O203 P2 C202 104.27(14) . . ?
O204 P2 O203 106.29(14) . . ?
O204 P2 C202 109.78(14) . . ?
N201 C201 C202 117.3(3) . . ?
O201 C201 N201 120.5(3) . . ?
O201 C201 C202 122.1(3) . . ?
C201 C202 P2 117.7(2) . . ?
C203 C202 P2 122.5(2) . . ?
C203 C202 C201 119.7(3) . . ?
C202 C203 C204 134.1(3) . . ?
C202 C203 C211 119.3(3) . . ?
C211 C203 C204 106.6(3) . . ?
C203 C204 H20A 110.6 . . ?
C203 C204 H20B 110.6 . . ?
C203 C204 C205 105.6(3) . . ?
H20A C204 H20B 108.8 . . ?
C205 C204 H20A 110.6 . . ?
C205 C204 H20B 110.6 . . ?
C204 C205 H20C 110.7 . . ?
C204 C205 H20D 110.7 . . ?
H20C C205 H20D 108.8 . . ?
C206 C205 C204 105.0(3) . . ?
C206 C205 H20C 110.7 . . ?
C206 C205 H20D 110.7 . . ?
C207 C206 C205 133.1(3) . . ?
C211 C206 C205 108.4(3) . . ?
C211 C206 C207 118.5(3) . . ?
C206 C207 H207 120.5 . . ?
C206 C207 C208 119.0(3) . . ?
C208 C207 H207 120.5 . . ?
C207 C208 H208 118.9 . . ?
C209 C208 C207 122.1(3) . . ?
C209 C208 H208 118.9 . . ?
O205 C209 C208 127.1(3) . . ?
O205 C209 C210 113.9(3) . . ?
C208 C209 C210 119.0(3) . . ?
N201 C210 C209 124.5(3) . . ?
N201 C210 C211 118.0(3) . . ?
C211 C210 C209 117.5(3) . . ?
C206 C211 C203 114.3(3) . . ?
C206 C211 C210 123.9(3) . . ?
C210 C211 C203 121.8(3) . . ?
O203 C212 H21A 109.6 . . ?
O203 C212 H21B 109.6 . . ?
O203 C212 C213 110.1(3) . . ?
H21A C212 H21B 108.2 . . ?
C213 C212 H21A 109.6 . . ?
C213 C212 H21B 109.6 . . ?
C212 C213 H21C 109.5 . . ?
C212 C213 H21D 109.5 . . ?
C212 C213 H21E 109.5 . . ?
H21C C213 H21D 109.5 . . ?
H21C C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
O204 C214 H21F 108.8 . . ?
O204 C214 H21G 108.8 . . ?
O204 C214 H21H 110.6 . . ?
O204 C214 H21I 110.6 . . ?
O204 C214 C15B 105.7(7) . . ?
H21F C214 H21G 107.7 . . ?
H21H C214 H21I 108.7 . . ?
C15A C214 O204 113.9(4) . . ?
C15A C214 H21F 108.8 . . ?
C15A C214 H21G 108.8 . . ?
C15B C214 H21H 110.6 . . ?
C15B C214 H21I 110.6 . . ?
O205 C216 H21J 109.5 . . ?
O205 C216 H21K 109.5 . . ?
O205 C216 H21L 109.5 . . ?
H21J C216 H21K 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
C214 C15A H15A 109.5 . . ?
C214 C15A H15B 109.5 . . ?
C214 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C214 C15B H15D 109.5 . . ?
C214 C15B H15E 109.5 . . ?
C214 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N101 C101 C102 P1 175.5(2) . . . . ?
N101 C101 C102 C103 -3.0(4) . . . . ?
N101 C110 C111 C103 -1.2(5) . . . . ?
N101 C110 C111 C106 -179.0(3) . . . . ?
O101 C101 C102 P1 -5.5(4) . . . . ?
O101 C101 C102 C103 176.0(3) . . . . ?
O102 P1 C102 C101 -60.7(3) . . . . ?
O102 P1 C102 C103 117.6(3) . . . . ?
O103 P1 C102 C101 174.7(2) . . . . ?
O103 P1 C102 C103 -6.9(3) . . . . ?
O104 P1 C102 C101 69.4(2) . . . . ?
O104 P1 C102 C103 -112.3(3) . . . . ?
O105 C109 C110 N101 -1.3(5) . . . . ?
O105 C109 C110 C111 178.9(3) . . . . ?
P1 O103 C112 C113 -166.8(3) . . . . ?
P1 O104 C114 C115 -175.7(2) . . . . ?
P1 C102 C103 C104 3.7(6) . . . . ?
P1 C102 C103 C111 -175.0(2) . . . . ?
C101 N101 C110 C109 -178.4(3) . . . . ?
C101 N101 C110 C111 1.4(5) . . . . ?
C101 C102 C103 C104 -178.0(3) . . . . ?
C101 C102 C103 C111 3.3(4) . . . . ?
C102 C103 C104 C105 -177.5(4) . . . . ?
C102 C103 C111 C106 176.8(3) . . . . ?
C102 C103 C111 C110 -1.2(5) . . . . ?
C103 C104 C105 C106 -0.2(3) . . . . ?
C104 C103 C111 C106 -2.3(4) . . . . ?
C104 C103 C111 C110 179.7(3) . . . . ?
C104 C105 C106 C107 178.9(4) . . . . ?
C104 C105 C106 C111 -1.1(4) . . . . ?
C105 C106 C107 C108 179.1(3) . . . . ?
C105 C106 C111 C103 2.2(4) . . . . ?
C105 C106 C111 C110 -179.9(3) . . . . ?
C106 C107 C108 C109 0.7(5) . . . . ?
C107 C106 C111 C103 -177.8(3) . . . . ?
C107 C106 C111 C110 0.1(5) . . . . ?
C107 C108 C109 O105 -179.6(3) . . . . ?
C107 C108 C109 C110 0.3(5) . . . . ?
C108 C109 C110 N101 178.8(3) . . . . ?
C108 C109 C110 C111 -1.1(5) . . . . ?
C109 C110 C111 C103 178.7(3) . . . . ?
C109 C110 C111 C106 0.9(5) . . . . ?
C110 N101 C101 O101 -178.4(3) . . . . ?
C110 N101 C101 C102 0.6(5) . . . . ?
C111 C103 C104 C105 1.4(3) . . . . ?
C111 C106 C107 C108 -0.9(5) . . . . ?
C112 O103 P1 O102 59.6(3) . . . . ?
C112 O103 P1 O104 -64.1(3) . . . . ?
C112 O103 P1 C102 -175.4(3) . . . . ?
C114 O104 P1 O102 27.2(3) . . . . ?
C114 O104 P1 O103 151.2(2) . . . . ?
C114 O104 P1 C102 -103.5(3) . . . . ?
C116 O105 C109 C108 8.1(5) . . . . ?
C116 O105 C109 C110 -171.8(3) . . . . ?
N201 C201 C202 P2 176.4(2) . . . . ?
N201 C201 C202 C203 0.1(4) . . . . ?
N201 C210 C211 C203 -1.4(5) . . . . ?
N201 C210 C211 C206 -180.0(3) . . . . ?
O201 C201 C202 P2 -4.0(4) . . . . ?
O201 C201 C202 C203 179.7(3) . . . . ?
O202 P2 C202 C201 -179.1(2) . . . . ?
O202 P2 C202 C203 -2.9(3) . . . . ?
O203 P2 C202 C201 -54.5(3) . . . . ?
O203 P2 C202 C203 121.7(3) . . . . ?
O204 P2 C202 C201 59.0(3) . . . . ?
O204 P2 C202 C203 -124.8(3) . . . . ?
O205 C209 C210 N201 0.2(5) . . . . ?
O205 C209 C210 C211 180.0(3) . . . . ?
P2 O203 C212 C213 -85.9(4) . . . . ?
P2 O204 C214 C15A -127.5(6) . . . . ?
P2 O204 C214 C15B -169.9(8) . . . . ?
P2 C202 C203 C204 4.4(6) . . . . ?
P2 C202 C203 C211 -174.6(2) . . . . ?
C201 N201 C210 C209 -177.0(3) . . . . ?
C201 N201 C210 C211 3.2(5) . . . . ?
C201 C202 C203 C204 -179.4(3) . . . . ?
C201 C202 C203 C211 1.6(5) . . . . ?
C202 C203 C204 C205 -177.0(4) . . . . ?
C202 C203 C211 C206 177.8(3) . . . . ?
C202 C203 C211 C210 -0.9(5) . . . . ?
C203 C204 C205 C206 -1.9(3) . . . . ?
C204 C203 C211 C206 -1.5(4) . . . . ?
C204 C203 C211 C210 179.8(3) . . . . ?
C204 C205 C206 C207 179.7(4) . . . . ?
C204 C205 C206 C211 1.1(4) . . . . ?
C205 C206 C207 C208 -178.5(3) . . . . ?
C205 C206 C211 C203 0.2(4) . . . . ?
C205 C206 C211 C210 178.9(3) . . . . ?
C206 C207 C208 C209 -0.4(5) . . . . ?
C207 C206 C211 C203 -178.6(3) . . . . ?
C207 C206 C211 C210 0.0(5) . . . . ?
C207 C208 C209 O205 -180.0(3) . . . . ?
C207 C208 C209 C210 0.7(5) . . . . ?
C208 C209 C210 N201 179.6(3) . . . . ?
C208 C209 C210 C211 -0.6(5) . . . . ?
C209 C210 C211 C203 178.8(3) . . . . ?
C209 C210 C211 C206 0.3(5) . . . . ?
C210 N201 C201 O201 177.8(3) . . . . ?
C210 N201 C201 C202 -2.6(5) . . . . ?
C211 C203 C204 C205 2.1(4) . . . . ?
C211 C206 C207 C208 0.0(5) . . . . ?
C212 O203 P2 O202 -10.5(3) . . . . ?
C212 O203 P2 O204 111.4(3) . . . . ?
C212 O203 P2 C202 -132.6(3) . . . . ?
C214 O204 P2 O202 150.0(3) . . . . ?
C214 O204 P2 O203 24.8(3) . . . . ?
C214 O204 P2 C202 -87.4(3) . . . . ?
C216 O205 C209 C208 7.8(5) . . . . ?
C216 O205 C209 C210 -172.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fjf190eutriflato
_database_code_depnum_ccdc_archive 'CCDC 1980628'
loop_
_audit_author_name
_audit_author_address
'Lourdes Infantes'
;CSIC
Spain
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 Eu F3 N2 O15 S, 2(C F3 O3 S), C H Cl3'
_chemical_formula_sum            'C32 H31 Cl3 Eu F9 N2 O21 S3'
_chemical_formula_weight         1305.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 0.1755 0.1995 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu 0.0285 4.5763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0228 0.0132 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0149 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1477 0.1552 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.777(8)
_cell_length_b                   14.2710(13)
_cell_length_c                   26.5020(19)
_cell_angle_alpha                90
_cell_angle_beta                 115.444(5)
_cell_angle_gamma                90
_cell_volume                     9487(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60126
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        28.479
_diffrn_reflns_theta_max         32.067
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.79473
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7382
_reflns_number_total             11209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-86 Patterson'
_refine_diff_density_max         7.526
_refine_diff_density_min         -4.509
_refine_diff_density_rms         0.425
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1521
_refine_ls_restrained_S_all      1.781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3876
_refine_ls_wR_factor_ref         0.4581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
2.b Ternary CH refined with riding coordinates:
 C4(H4)
2.c Aromatic/amide H refined with riding coordinates:
 N11(H11), C14(H14), C15(H15), C16(H16), C17(H17), N21(H21), C24(H24),
 C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C13C(H13A,H13B,H13C), C18A(H18A,H18B,H18C), C23C(H23A,H23B,H23C), C28A(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.27075(3) 0.62859(4) 0.76380(2) 0.0413(3) Uani 1 1 d . . . . .
O1W O 0.1951(5) 0.6579(10) 0.7895(6) 0.066(3) Uani 1 1 d . . . . .
H1WA H 0.185791 0.606211 0.799946 0.100 Uiso 1 1 d GR . . . .
H1WB H 0.166755 0.674623 0.760265 0.100 Uiso 1 1 d GR . . . .
O2W O 0.2219(4) 0.7720(7) 0.7176(4) 0.049(2) Uani 1 1 d . . . . .
H2WA H 0.199209 0.760268 0.682948 0.074 Uiso 1 1 d GR . . . .
H2WB H 0.243621 0.813321 0.713876 0.074 Uiso 1 1 d GR . . . .
O3W O 0.3342(4) 0.7187(6) 0.7441(3) 0.051(3) Uani 1 1 d . . . . .
H3WA H 0.334985 0.698190 0.714033 0.076 Uiso 1 1 d GR . . . .
H3WB H 0.366015 0.708850 0.769331 0.076 Uiso 1 1 d GR . . . .
O4W O 0.2734(4) 0.5116(7) 0.8318(4) 0.049(2) Uani 1 1 d . . . . .
H4WA H 0.299962 0.522115 0.862805 0.073 Uiso 1 1 d GR . . . .
H4WB H 0.279665 0.457880 0.821891 0.073 Uiso 1 1 d GR . . . .
O12A O 0.2955(4) 0.7453(7) 0.8353(3) 0.049(3) Uani 1 1 d . . . . .
O13B O 0.3628(4) 0.6102(7) 0.8362(3) 0.046(2) Uani 1 1 d . . . . .
O13C O 0.4366(4) 0.5986(7) 0.9165(4) 0.056(3) Uani 1 1 d . . . . .
O18A O 0.2528(6) 0.8889(8) 0.9761(5) 0.062(3) Uani 1 1 d . . . . .
N11 N 0.2972(5) 0.7901(8) 0.9178(4) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.269892 0.824978 0.899809 0.054 Uiso 1 1 calc R . . . .
C12 C 0.3177(6) 0.7390(9) 0.8881(5) 0.048(4) Uani 1 1 d . . . . .
C13 C 0.3661(4) 0.6825(8) 0.9187(5) 0.037(3) Uani 1 1 d . . . . .
C13A C 0.3878(5) 0.6824(9) 0.9763(5) 0.040(3) Uani 1 1 d . . . . .
C13B C 0.3875(5) 0.6266(8) 0.8862(6) 0.044(3) Uani 1 1 d . . . . .
C13C C 0.4591(6) 0.5371(13) 0.8878(7) 0.061(4) Uani 1 1 d . . . . .
H13A H 0.451533 0.562324 0.851617 0.092 Uiso 1 1 calc GR . . . .
H13B H 0.443624 0.475795 0.883720 0.092 Uiso 1 1 calc GR . . . .
H13C H 0.497044 0.532737 0.909391 0.092 Uiso 1 1 calc GR . . . .
C14 C 0.4364(7) 0.6343(10) 1.0198(5) 0.053(4) Uani 1 1 d . . . . .
H14 H 0.460100 0.594759 1.013914 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4379(8) 0.6655(17) 1.0762(6) 0.075(6) Uani 1 1 d . . . . .
H15 H 0.462728 0.647680 1.111637 0.090 Uiso 1 1 calc R . . . .
C15A C 0.3903(8) 0.7319(13) 1.0624(5) 0.068(5) Uani 1 1 d . . . . .
C16 C 0.3689(7) 0.7789(13) 1.0917(5) 0.060(4) Uani 1 1 d . . . . .
H16 H 0.385267 0.775058 1.130489 0.072 Uiso 1 1 calc R . . . .
C17 C 0.3214(8) 0.8355(13) 1.0650(6) 0.067(5) Uani 1 1 d . . . . .
H17 H 0.307751 0.867940 1.086459 0.081 Uiso 1 1 calc R . . . .
C18 C 0.2958(7) 0.8411(11) 1.0060(6) 0.055(4) Uani 1 1 d . . . . .
C18A C 0.2290(7) 0.9455(12) 1.0048(7) 0.062(4) Uani 1 1 d . . . . .
H18A H 0.198918 0.978783 0.977824 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.254844 0.989461 1.028782 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.217523 0.905696 1.026700 0.092 Uiso 1 1 calc GR . . . .
C19A C 0.3180(5) 0.7884(10) 0.9748(5) 0.048(3) Uani 1 1 d . . . . .
C19B C 0.3647(6) 0.7353(10) 1.0030(5) 0.053(4) Uani 1 1 d . . . . .
O22A O 0.2020(4) 0.5197(8) 0.7184(3) 0.051(3) Uani 1 1 d . . . . .
O23B O 0.2426(5) 0.6299(6) 0.6627(4) 0.049(3) Uani 1 1 d . . . . .
O23C O 0.2105(4) 0.6057(7) 0.5717(4) 0.045(2) Uani 1 1 d . . . . .
O28A O 0.0609(4) 0.2863(7) 0.6666(4) 0.051(2) Uani 1 1 d . . . . .
N21 N 0.1309(4) 0.4270(7) 0.6693(4) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.132075 0.406625 0.700360 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1686(6) 0.4913(10) 0.6700(5) 0.051(4) Uani 1 1 d . . . . .
C23 C 0.1677(5) 0.5255(9) 0.6184(4) 0.039(3) Uani 1 1 d . . . . .
C23A C 0.1278(5) 0.4962(10) 0.5686(5) 0.043(3) Uani 1 1 d . . . . .
C23B C 0.2102(5) 0.5913(9) 0.6209(4) 0.040(3) Uani 1 1 d . . . . .
C23C C 0.2509(7) 0.6650(12) 0.5734(6) 0.056(4) Uani 1 1 d . . . . .
H23A H 0.248297 0.672915 0.536359 0.085 Uiso 1 1 calc GR . . . .
H23B H 0.284860 0.638317 0.597032 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.247279 0.724853 0.588015 0.085 Uiso 1 1 calc GR . . . .
C24 C 0.1140(5) 0.5122(9) 0.5071(4) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.132653 0.548974 0.492583 0.046 Uiso 1 1 calc R . . . .
C25 C 0.0640(6) 0.4567(10) 0.4744(5) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.044773 0.454977 0.435773 0.057 Uiso 1 1 calc R . . . .
C25A C 0.0513(6) 0.4047(9) 0.5165(5) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.0132(6) 0.3418(9) 0.5147(6) 0.049(4) Uani 1 1 d . . . . .
H26 H -0.013479 0.323357 0.480435 0.059 Uiso 1 1 calc R . . . .
C27 C 0.0145(6) 0.3045(9) 0.5652(6) 0.051(4) Uani 1 1 d . . . . .
H27 H -0.012411 0.263931 0.563369 0.061 Uiso 1 1 calc R . . . .
C28 C 0.0541(5) 0.3270(9) 0.6162(6) 0.045(3) Uani 1 1 d . . . . .
C28A C 0.0152(6) 0.2677(15) 0.6766(8) 0.067(5) Uani 1 1 d . . . . .
H28A H -0.016407 0.271410 0.642086 0.101 Uiso 1 1 calc GR . . . .
H28B H 0.013250 0.313180 0.702401 0.101 Uiso 1 1 calc GR . . . .
H28C H 0.018083 0.206095 0.692207 0.101 Uiso 1 1 calc GR . . . .
C29A C 0.0917(5) 0.3953(9) 0.6200(5) 0.040(3) Uani 1 1 d . . . . .
C29B C 0.0900(6) 0.4294(9) 0.5701(5) 0.044(3) Uani 1 1 d . . . . .
S1 S 0.32283(15) 0.4347(2) 0.70270(13) 0.0483(9) Uani 1 1 d . . . . .
O11 O 0.3150(4) 0.5033(7) 0.7407(3) 0.046(2) Uani 1 1 d . . . . .
O12 O 0.3365(5) 0.3432(8) 0.7261(5) 0.067(4) Uani 1 1 d . . . . .
O13 O 0.2831(5) 0.4352(9) 0.6471(4) 0.065(3) Uani 1 1 d . . . . .
C1 C 0.3826(9) 0.4742(14) 0.6991(8) 0.068(5) Uani 1 1 d . . . . .
F11 F 0.4230(5) 0.4863(11) 0.7490(5) 0.097(4) Uani 1 1 d . . . . .
F12 F 0.3967(6) 0.4196(13) 0.6687(7) 0.113(5) Uani 1 1 d . . . . .
F13 F 0.3753(6) 0.5594(11) 0.6749(6) 0.106(5) Uani 1 1 d . . . . .
S2 S 0.12297(15) 0.8525(3) 0.56208(14) 0.0508(9) Uani 1 1 d . . . . .
O21 O 0.1579(5) 0.7850(9) 0.6001(4) 0.066(3) Uani 1 1 d . . . . .
O22 O 0.0690(5) 0.8373(10) 0.5427(5) 0.070(3) Uani 1 1 d . . . . .
O23 O 0.1385(5) 0.9478(8) 0.5778(5) 0.074(4) Uani 1 1 d . . . . .
C2 C 0.1327(6) 0.8391(12) 0.4984(6) 0.054(4) Uani 1 1 d . . . . .
F21 F 0.1202(5) 0.7527(7) 0.4782(4) 0.071(3) Uani 1 1 d . . . . .
F22 F 0.1034(5) 0.8968(8) 0.4589(4) 0.080(3) Uani 1 1 d . . . . .
F23 F 0.1838(5) 0.8497(9) 0.5087(5) 0.080(3) Uani 1 1 d . . . . .
S3 S 0.35097(19) 0.9264(3) 0.67864(14) 0.0572(10) Uani 1 1 d . . . . .
O31 O 0.3034(6) 0.8760(8) 0.6732(6) 0.068(3) Uani 1 1 d . . . . .
O32 O 0.3431(7) 1.0216(9) 0.6620(6) 0.081(4) Uani 1 1 d . . . . .
O33 O 0.3954(9) 0.9073(12) 0.7302(4) 0.110(7) Uani 1 1 d . . . . .
C3 C 0.3645(8) 0.8708(12) 0.6256(7) 0.061(5) Uani 1 1 d . . . . .
F31 F 0.3247(6) 0.8764(8) 0.5753(4) 0.087(4) Uani 1 1 d . . . . .
F32 F 0.4061(5) 0.9117(10) 0.6199(5) 0.085(3) Uani 1 1 d . . . . .
F33 F 0.3789(4) 0.7813(8) 0.6368(4) 0.071(3) Uani 1 1 d . . . . .
C4 C 0.0571(12) 0.6280(18) 0.7014(8) 0.094(8) Uani 1 1 d . . . . .
H4 H 0.085995 0.587749 0.726519 0.113 Uiso 1 1 calc R . . . .
Cl41 Cl 0.0003(3) 0.5601(5) 0.6763(2) 0.124(3) Uani 1 1 d . . . . .
Cl42 Cl 0.0746(3) 0.6609(6) 0.6460(2) 0.106(2) Uani 1 1 d . . . . .
Cl43 Cl 0.0566(3) 0.7212(6) 0.7386(3) 0.119(3) 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
Eu1 O1W 2.507(13) . ?
Eu1 O2W 2.469(9) . ?
Eu1 O3W 2.413(9) . ?
Eu1 H3WA 2.8164 . ?
Eu1 O4W 2.434(9) . ?
Eu1 O12A 2.392(9) . ?
Eu1 O13B 2.464(9) . ?
Eu1 O22A 2.353(9) . ?
Eu1 O23B 2.448(9) . ?
Eu1 O11 2.393(9) . ?
O1W H1WA 0.8661 . ?
O1W H1WB 0.8662 . ?
O2W H2WA 0.8789 . ?
O2W H2WB 0.8792 . ?
O3W H3WA 0.8582 . ?
O3W H3WB 0.8590 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8511 . ?
O12A C12 1.266(13) . ?
O13B C13B 1.224(16) . ?
O13C C13B 1.314(15) . ?
O13C C13C 1.47(2) . ?
O18A C18 1.31(2) . ?
O18A C18A 1.45(2) . ?
N11 H11 0.8600 . ?
N11 C12 1.36(2) . ?
N11 C19A 1.365(16) . ?
C12 C13 1.475(17) . ?
C13 C13A 1.379(15) . ?
C13 C13B 1.48(2) . ?
C13A C14 1.511(18) . ?
C13A C19B 1.37(2) . ?
C13C H13A 0.9600 . ?
C13C H13B 0.9600 . ?
C13C H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.54(3) . ?
C15 H15 0.9300 . ?
C15 C15A 1.54(3) . ?
C15A C16 1.34(3) . ?
C15A C19B 1.423(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.45(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.416(19) . ?
C18 C19A 1.44(2) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A C19B 1.41(2) . ?
O22A C22 1.282(12) . ?
O23B C23B 1.218(14) . ?
O23C C23B 1.325(16) . ?
O23C C23C 1.389(19) . ?
O28A C28 1.393(17) . ?
O28A C28A 1.430(19) . ?
N21 H21 0.8600 . ?
N21 C22 1.388(19) . ?
N21 C29A 1.369(13) . ?
C22 C23 1.44(2) . ?
C23 C23A 1.374(15) . ?
C23 C23B 1.49(2) . ?
C23A C24 1.522(15) . ?
C23A C29B 1.43(2) . ?
C23C H23A 0.9600 . ?
C23C H23B 0.9600 . ?
C23C H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.507(18) . ?
C25 H25 0.9300 . ?
C25 C25A 1.50(2) . ?
C25A C26 1.37(2) . ?
C25A C29B 1.410(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.43(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(16) . ?
C28 C29A 1.401(19) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A C29B 1.390(19) . ?
S1 O11 1.486(9) . ?
S1 O12 1.425(12) . ?
S1 O13 1.410(10) . ?
S1 C1 1.79(2) . ?
C1 F11 1.33(2) . ?
C1 F12 1.30(2) . ?
C1 F13 1.35(2) . ?
S2 O21 1.430(12) . ?
S2 O22 1.376(12) . ?
S2 O23 1.434(11) . ?
S2 C2 1.831(19) . ?
C2 F21 1.328(19) . ?
C2 F22 1.304(17) . ?
C2 F23 1.33(2) . ?
S3 O31 1.455(16) . ?
S3 O32 1.417(13) . ?
S3 O33 1.419(14) . ?
S3 C3 1.79(2) . ?
C3 F31 1.318(19) . ?
C3 F32 1.36(2) . ?
C3 F33 1.334(19) . ?
C4 H4 0.9800 . ?
C4 Cl41 1.72(3) . ?
C4 Cl42 1.79(3) . ?
C4 Cl43 1.66(3) . ?

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
O1W Eu1 H3WA 147.3 . . ?
O2W Eu1 O1W 69.5(4) . . ?
O2W Eu1 H3WA 78.4 . . ?
O3W Eu1 O1W 138.2(4) . . ?
O3W Eu1 O2W 75.4(4) . . ?
O3W Eu1 H3WA 16.7 . . ?
O3W Eu1 O4W 137.1(3) . . ?
O3W Eu1 O13B 67.3(3) . . ?
O3W Eu1 O23B 71.3(3) . . ?
O4W Eu1 O1W 71.1(4) . . ?
O4W Eu1 O2W 140.4(4) . . ?
O4W Eu1 H3WA 139.9 . . ?
O4W Eu1 O13B 70.1(3) . . ?
O4W Eu1 O23B 135.2(3) . . ?
O12A Eu1 O1W 70.0(4) . . ?
O12A Eu1 O2W 74.1(3) . . ?
O12A Eu1 O3W 79.2(4) . . ?
O12A Eu1 H3WA 95.8 . . ?
O12A Eu1 O4W 89.1(4) . . ?
O12A Eu1 O13B 66.9(3) . . ?
O12A Eu1 O23B 135.3(3) . . ?
O12A Eu1 O11 135.9(3) . . ?
O13B Eu1 O1W 121.1(4) . . ?
O13B Eu1 O2W 129.7(3) . . ?
O13B Eu1 H3WA 75.4 . . ?
O22A Eu1 O1W 70.0(4) . . ?
O22A Eu1 O2W 98.1(3) . . ?
O22A Eu1 O3W 138.5(3) . . ?
O22A Eu1 H3WA 122.1 . . ?
O22A Eu1 O4W 71.7(3) . . ?
O22A Eu1 O12A 139.4(4) . . ?
O22A Eu1 O13B 132.1(3) . . ?
O22A Eu1 O23B 68.8(3) . . ?
O22A Eu1 O11 76.6(4) . . ?
O23B Eu1 O1W 112.7(4) . . ?
O23B Eu1 O2W 66.6(3) . . ?
O23B Eu1 H3WA 56.9 . . ?
O23B Eu1 O13B 126.1(4) . . ?
O11 Eu1 O1W 141.0(4) . . ?
O11 Eu1 O2W 136.5(3) . . ?
O11 Eu1 O3W 80.7(4) . . ?
O11 Eu1 H3WA 69.2 . . ?
O11 Eu1 O4W 79.7(4) . . ?
O11 Eu1 O13B 69.2(3) . . ?
O11 Eu1 O23B 71.5(3) . . ?
Eu1 O1W H1WA 110.1 . . ?
Eu1 O1W H1WB 110.4 . . ?
H1WA O1W H1WB 103.9 . . ?
Eu1 O2W H2WA 110.8 . . ?
Eu1 O2W H2WB 110.8 . . ?
H2WA O2W H2WB 103.2 . . ?
Eu1 O3W H3WA 109.3 . . ?
Eu1 O3W H3WB 110.3 . . ?
H3WA O3W H3WB 103.9 . . ?
Eu1 O4W H4WA 109.4 . . ?
Eu1 O4W H4WB 109.6 . . ?
H4WA O4W H4WB 104.5 . . ?
C12 O12A Eu1 131.6(9) . . ?
C13B O13B Eu1 137.2(10) . . ?
C13B O13C C13C 115.4(11) . . ?
C18 O18A C18A 118.5(13) . . ?
C12 N11 H11 118.5 . . ?
C12 N11 C19A 123.1(12) . . ?
C19A N11 H11 118.5 . . ?
O12A C12 N11 118.2(12) . . ?
O12A C12 C13 122.9(15) . . ?
N11 C12 C13 118.8(10) . . ?
C13A C13 C12 118.2(13) . . ?
C13A C13 C13B 123.5(11) . . ?
C13B C13 C12 118.3(11) . . ?
C13 C13A C14 131.9(14) . . ?
C19B C13A C13 119.4(12) . . ?
C19B C13A C14 108.6(11) . . ?
O13B C13B O13C 123.7(15) . . ?
O13B C13B C13 123.9(12) . . ?
O13C C13B C13 112.4(11) . . ?
O13C C13C H13A 109.5 . . ?
O13C C13C H13B 109.5 . . ?
O13C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
C13A C14 H14 127.7 . . ?
C13A C14 C15 104.6(15) . . ?
C15 C14 H14 127.7 . . ?
C14 C15 H15 126.7 . . ?
C15A C15 C14 106.5(12) . . ?
C15A C15 H15 126.7 . . ?
C16 C15A C15 136.0(13) . . ?
C16 C15A C19B 119.2(17) . . ?
C19B C15A C15 104.8(16) . . ?
C15A C16 H16 118.9 . . ?
C15A C16 C17 122.3(13) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(17) . . ?
C18 C17 H17 120.3 . . ?
O18A C18 C17 126.4(17) . . ?
O18A C18 C19A 115.5(12) . . ?
C17 C18 C19A 118.1(15) . . ?
O18A C18A H18A 109.5 . . ?
O18A C18A H18B 109.5 . . ?
O18A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N11 C19A C18 123.0(13) . . ?
N11 C19A C19B 116.9(15) . . ?
C19B C19A C18 120.0(12) . . ?
C13A C19B C15A 115.4(14) . . ?
C13A C19B C19A 123.5(12) . . ?
C19A C19B C15A 121.0(17) . . ?
C22 O22A Eu1 143.1(10) . . ?
C23B O23B Eu1 139.0(10) . . ?
C23B O23C C23C 114.1(11) . . ?
C28 O28A C28A 119.4(11) . . ?
C22 N21 H21 119.4 . . ?
C29A N21 H21 119.4 . . ?
C29A N21 C22 121.2(11) . . ?
O22A C22 N21 116.2(14) . . ?
O22A C22 C23 123.5(14) . . ?
N21 C22 C23 120.3(10) . . ?
C22 C23 C23B 118.8(10) . . ?
C23A C23 C22 119.2(13) . . ?
C23A C23 C23B 122.0(11) . . ?
C23 C23A C24 135.4(13) . . ?
C23 C23A C29B 118.3(12) . . ?
C29B C23A C24 106.2(10) . . ?
O23B C23B O23C 120.6(14) . . ?
O23B C23B C23 126.1(12) . . ?
O23C C23B C23 113.3(10) . . ?
O23C C23C H23A 109.5 . . ?
O23C C23C H23B 109.5 . . ?
O23C C23C H23C 109.5 . . ?
H23A C23C H23B 109.5 . . ?
H23A C23C H23C 109.5 . . ?
H23B C23C H23C 109.5 . . ?
C23A C24 H24 126.8 . . ?
C25 C24 C23A 106.5(11) . . ?
C25 C24 H24 126.8 . . ?
C24 C25 H25 126.7 . . ?
C25A C25 C24 106.6(10) . . ?
C25A C25 H25 126.7 . . ?
C26 C25A C25 136.1(11) . . ?
C26 C25A C29B 116.2(14) . . ?
C29B C25A C25 107.7(13) . . ?
C25A C26 H26 119.9 . . ?
C25A C26 C27 120.2(11) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(14) . . ?
C28 C27 H27 119.2 . . ?
O28A C28 C29A 115.5(10) . . ?
C27 C28 O28A 124.8(13) . . ?
C27 C28 C29A 119.7(13) . . ?
O28A C28A H28A 109.5 . . ?
O28A C28A H28B 109.5 . . ?
O28A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N21 C29A C28 124.1(12) . . ?
N21 C29A C29B 118.8(12) . . ?
C29B C29A C28 117.1(11) . . ?
C25A C29B C23A 112.9(12) . . ?
C29A C29B C23A 122.2(10) . . ?
C29A C29B C25A 124.8(14) . . ?
O11 S1 C1 103.7(8) . . ?
O12 S1 O11 113.5(7) . . ?
O12 S1 C1 103.4(9) . . ?
O13 S1 O11 115.3(7) . . ?
O13 S1 O12 113.6(7) . . ?
O13 S1 C1 105.6(8) . . ?
S1 O11 Eu1 155.0(5) . . ?
F11 C1 S1 113.3(15) . . ?
F11 C1 F13 104.3(16) . . ?
F12 C1 S1 112.2(14) . . ?
F12 C1 F11 110.0(19) . . ?
F12 C1 F13 105.7(19) . . ?
F13 C1 S1 110.9(15) . . ?
O21 S2 O23 113.9(7) . . ?
O21 S2 C2 104.8(8) . . ?
O22 S2 O21 117.3(9) . . ?
O22 S2 O23 113.6(8) . . ?
O22 S2 C2 101.9(7) . . ?
O23 S2 C2 102.9(9) . . ?
F21 C2 S2 110.5(12) . . ?
F21 C2 F23 105.0(15) . . ?
F22 C2 S2 112.7(13) . . ?
F22 C2 F21 107.4(12) . . ?
F22 C2 F23 109.5(15) . . ?
F23 C2 S2 111.4(11) . . ?
O31 S3 C3 101.0(9) . . ?
O32 S3 O31 115.5(9) . . ?
O32 S3 O33 115.9(10) . . ?
O32 S3 C3 103.8(8) . . ?
O33 S3 O31 112.2(10) . . ?
O33 S3 C3 106.4(11) . . ?
F31 C3 S3 113.6(15) . . ?
F31 C3 F32 104.1(14) . . ?
F31 C3 F33 108.9(14) . . ?
F32 C3 S3 111.9(13) . . ?
F33 C3 S3 113.3(12) . . ?
F33 C3 F32 104.3(17) . . ?
Cl41 C4 H4 106.2 . . ?
Cl41 C4 Cl42 110.9(11) . . ?
Cl42 C4 H4 106.2 . . ?
Cl43 C4 H4 106.2 . . ?
Cl43 C4 Cl41 116.1(19) . . ?
Cl43 C4 Cl42 110.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O12A C12 N11 -135.0(11) . . . . ?
Eu1 O12A C12 C13 48.0(19) . . . . ?
Eu1 O13B C13B O13C 171.5(9) . . . . ?
Eu1 O13B C13B C13 -10(2) . . . . ?
Eu1 O22A C22 N21 -172.2(11) . . . . ?
Eu1 O22A C22 C23 5(3) . . . . ?
Eu1 O23B C23B O23C -173.6(9) . . . . ?
Eu1 O23B C23B C23 6(2) . . . . ?
O12A C12 C13 C13A 178.3(12) . . . . ?
O12A C12 C13 C13B -3.8(19) . . . . ?
O18A C18 C19A N11 2(2) . . . . ?
O18A C18 C19A C19B 179.4(14) . . . . ?
N11 C12 C13 C13A 1.4(18) . . . . ?
N11 C12 C13 C13B 179.2(12) . . . . ?
N11 C19A C19B C13A -4(2) . . . . ?
N11 C19A C19B C15A 177.8(14) . . . . ?
C12 N11 C19A C18 -179.0(14) . . . . ?
C12 N11 C19A C19B 4(2) . . . . ?
C12 C13 C13A C14 -179.3(13) . . . . ?
C12 C13 C13A C19B -1.1(18) . . . . ?
C12 C13 C13B O13B -14(2) . . . . ?
C12 C13 C13B O13C 164.3(11) . . . . ?
C13 C13A C14 C15 179.2(14) . . . . ?
C13 C13A C19B C15A -179.1(13) . . . . ?
C13 C13A C19B C19A 2(2) . . . . ?
C13A C13 C13B O13B 163.8(13) . . . . ?
C13A C13 C13B O13C -18.0(18) . . . . ?
C13A C14 C15 C15A -0.9(18) . . . . ?
C13B C13 C13A C14 3(2) . . . . ?
C13B C13 C13A C19B -178.8(13) . . . . ?
C13C O13C C13B O13B -6(2) . . . . ?
C13C O13C C13B C13 175.8(13) . . . . ?
C14 C13A C19B C15A -0.5(18) . . . . ?
C14 C13A C19B C19A -179.1(14) . . . . ?
C14 C15 C15A C16 177(2) . . . . ?
C14 C15 C15A C19B 0.7(19) . . . . ?
C15 C15A C16 C17 -178.2(19) . . . . ?
C15 C15A C19B C13A -0.1(19) . . . . ?
C15 C15A C19B C19A 178.5(15) . . . . ?
C15A C16 C17 C18 1(3) . . . . ?
C16 C15A C19B C13A -177.6(15) . . . . ?
C16 C15A C19B C19A 1(2) . . . . ?
C16 C17 C18 O18A 179.8(17) . . . . ?
C16 C17 C18 C19A 1(3) . . . . ?
C17 C18 C19A N11 -178.7(15) . . . . ?
C17 C18 C19A C19B -2(2) . . . . ?
C18 C19A C19B C13A 179.3(14) . . . . ?
C18 C19A C19B C15A 1(2) . . . . ?
C18A O18A C18 C17 3(3) . . . . ?
C18A O18A C18 C19A -178.6(14) . . . . ?
C19A N11 C12 O12A 180.0(13) . . . . ?
C19A N11 C12 C13 -3.0(19) . . . . ?
C19B C13A C14 C15 0.9(16) . . . . ?
C19B C15A C16 C17 -2(3) . . . . ?
O22A C22 C23 C23A -175.1(14) . . . . ?
O22A C22 C23 C23B 5(2) . . . . ?
O28A C28 C29A N21 -5(2) . . . . ?
O28A C28 C29A C29B 172.6(12) . . . . ?
N21 C22 C23 C23A 2(2) . . . . ?
N21 C22 C23 C23B -177.4(12) . . . . ?
N21 C29A C29B C23A 0(2) . . . . ?
N21 C29A C29B C25A -178.4(13) . . . . ?
C22 N21 C29A C28 176.6(13) . . . . ?
C22 N21 C29A C29B -0.5(19) . . . . ?
C22 C23 C23A C24 -177.5(15) . . . . ?
C22 C23 C23A C29B -3(2) . . . . ?
C22 C23 C23B O23B -10(2) . . . . ?
C22 C23 C23B O23C 169.5(12) . . . . ?
C23 C23A C24 C25 179.6(16) . . . . ?
C23 C23A C29B C25A -179.9(13) . . . . ?
C23 C23A C29B C29A 1(2) . . . . ?
C23A C23 C23B O23B 170.0(14) . . . . ?
C23A C23 C23B O23C -10.2(18) . . . . ?
C23A C24 C25 C25A -3.5(15) . . . . ?
C23B C23 C23A C24 2(2) . . . . ?
C23B C23 C23A C29B 177.1(12) . . . . ?
C23C O23C C23B O23B 1.4(18) . . . . ?
C23C O23C C23B C23 -178.4(12) . . . . ?
C24 C23A C29B C25A -3.6(16) . . . . ?
C24 C23A C29B C29A 177.7(12) . . . . ?
C24 C25 C25A C26 -177.9(18) . . . . ?
C24 C25 C25A C29B 1.4(16) . . . . ?
C25 C25A C26 C27 178.7(16) . . . . ?
C25 C25A C29B C23A 1.4(17) . . . . ?
C25 C25A C29B C29A -179.9(13) . . . . ?
C25A C26 C27 C28 -3(2) . . . . ?
C26 C25A C29B C23A -179.1(14) . . . . ?
C26 C25A C29B C29A 0(2) . . . . ?
C26 C27 C28 O28A -173.2(13) . . . . ?
C26 C27 C28 C29A 7(2) . . . . ?
C27 C28 C29A N21 175.7(13) . . . . ?
C27 C28 C29A C29B -7(2) . . . . ?
C28 C29A C29B C23A -177.1(13) . . . . ?
C28 C29A C29B C25A 4(2) . . . . ?
C28A O28A C28 C27 -41(2) . . . . ?
C28A O28A C28 C29A 139.6(15) . . . . ?
C29A N21 C22 O22A 176.9(13) . . . . ?
C29A N21 C22 C23 -1(2) . . . . ?
C29B C23A C24 C25 4.3(15) . . . . ?
C29B C25A C26 C27 -1(2) . . . . ?
O11 S1 C1 F11 52.4(16) . . . . ?
O11 S1 C1 F12 177.7(14) . . . . ?
O11 S1 C1 F13 -64.4(14) . . . . ?
O12 S1 O11 Eu1 -136.7(16) . . . . ?
O12 S1 C1 F11 -66.3(16) . . . . ?
O12 S1 C1 F12 59.0(17) . . . . ?
O12 S1 C1 F13 176.9(13) . . . . ?
O13 S1 O11 Eu1 -3(2) . . . . ?
O13 S1 C1 F11 174.0(14) . . . . ?
O13 S1 C1 F12 -60.6(17) . . . . ?
O13 S1 C1 F13 57.2(15) . . . . ?
C1 S1 O11 Eu1 111.8(17) . . . . ?
O21 S2 C2 F21 60.2(11) . . . . ?
O21 S2 C2 F22 -179.7(12) . . . . ?
O21 S2 C2 F23 -56.1(14) . . . . ?
O22 S2 C2 F21 -62.5(12) . . . . ?
O22 S2 C2 F22 57.7(14) . . . . ?
O22 S2 C2 F23 -178.8(13) . . . . ?
O23 S2 C2 F21 179.6(10) . . . . ?
O23 S2 C2 F22 -60.3(13) . . . . ?
O23 S2 C2 F23 63.3(13) . . . . ?
O31 S3 C3 F31 58.0(13) . . . . ?
O31 S3 C3 F32 175.5(12) . . . . ?
O31 S3 C3 F33 -67.0(14) . . . . ?
O32 S3 C3 F31 -62.0(15) . . . . ?
O32 S3 C3 F32 55.5(14) . . . . ?
O32 S3 C3 F33 173.1(14) . . . . ?
O33 S3 C3 F31 175.3(13) . . . . ?
O33 S3 C3 F32 -67.3(14) . . . . ?
O33 S3 C3 F33 50.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tubo2
_database_code_depnum_ccdc_archive 'CCDC 1980630'
loop_
_audit_author_name
_audit_author_address
'Lourdes Infantes'
;CSIC
Spain
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C F3 O3 S), C32 H48 Eu N2 O14 P2, H2 O'
_chemical_formula_sum            'C35 H50 Eu F9 N2 O24 P2 S3'
_chemical_formula_weight         1363.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.0800 4.7610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0240 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1310 0.1290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1580 0.1680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.919(6)
_cell_length_b                   13.486(9)
_cell_length_c                   24.950(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.115(5)
_cell_angle_gamma                90
_cell_volume                     5171(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.526
_cell_measurement_theta_min      1.597
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59598
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         31.526
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Silicon pixel detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 6M - Dectris'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  Syncrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_source                   synchrotron
_diffrn_source_type              'BL13-XALOC, Alba Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9422
_reflns_number_total             10354
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       ?
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-86 Patterson'
_refine_diff_density_max         2.756
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+20.7676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N201-H201
 0.84 with sigma of 0.01
 O1-H1A = O1-H1B
 0.84 with sigma of 0.01
 O2-H2A = O2-H2B
 0.84 with sigma of 0.01
 O3-H3A = O3-H3B
 0.84 with sigma of 0.01
 O4-H4A = O4-H4B
 0.84 with sigma of 0.01
 H201-C201 = H201-C210
 1.88 with sigma of 0.02
 H2A-H2B
 1.34 with sigma of 0.02
 H3A-H3B
 1.34 with sigma of 0.02
 Eu1-H3B
 2.9 with sigma of 0.02
 H4A-H4B
 1.34 with sigma of 0.02
 C3A-F31A \\sim C3A-F32A \\sim C3A-F33A \\sim C3B-F31B \\sim C3B-F32B \\sim
C3B-F33B
 with sigma of 0.01
 S3A-C3A \\sim S3B-C3B
 with sigma of 0.01
 P1-O13A \\sim P1-O13B \\sim P1-O14A \\sim P1-O14B
 with sigma of 0.01
 O13A-C12A \\sim O13B-C12B \\sim O14A-C14A \\sim O14B-C14B
 with sigma of 0.01
 C12A-C13A \\sim C12B-C13B \\sim C14A-C15A \\sim C14B-C15B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C15D) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
Uanis(C15C) = Uanis(C15D)
4. Same fragment restrains
{S3A, O32A, O33A, C3A, F31A, F32A, F33A} sigma for 1-2: 0.02, 1-3: 0.04
as
{S3B, O32B, O33B, C3B, F31B, F32B, F33B}
5. Others
 Sof(S3B)=Sof(O32B)=Sof(O33B)=Sof(C3B)=Sof(F31B)=Sof(F32B)=Sof(F33B)=1-FVAR(1)
 Sof(S3A)=Sof(O32A)=Sof(O33A)=Sof(C3A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=FVAR(1)
 Sof(H21F)=Sof(H21G)=Sof(C15D)=Sof(H15J)=Sof(H15K)=Sof(H15L)=1-FVAR(2)
 Sof(H21H)=Sof(H21I)=Sof(C15C)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(2)
 Sof(O13B)=Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=1-FVAR(3)
 Sof(O13A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=FVAR(3)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(O14B)=Sof(C14B)=Sof(H14C)=
 Sof(H14D)=1-FVAR(4)
 Sof(O14A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(4)
 Fixed Uiso: H1A(0.08) H1B(0.08) H2A(0.08) H2B(0.08) H3A(0.08) H3B(0.08)
 H4A(0.08) H4B(0.08) H5A(0.08) H5B(0.08) H101(0.08) H201(0.08)
6.a Secondary CH2 refined with riding coordinates:
 C104(H10A,H10B), C105(H10C,H10D), C12A(H12A,H12B), C12B(H12C,H12D), C14A(H14A,
 H14B), C14B(H14C,H14D), C204(H20A,H20B), C205(H20C,H20D), C212(H21A,H21B),
 C214(H21H,H21I), C214(H21F,H21G)
6.b Me refined with riding coordinates:
 C116(H11A,H11B,H11C), C213(H21C,H21D,H21E), C216(H21J,H21K,H21L)
6.c Aromatic/amide H refined with riding coordinates:
 C107(H107), C108(H108), C1AA(H1AA), C208(H208)
6.d Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C15A(H15A,H15B,H15C), C15B(H15D,
 H15E,H15F), C15C(H15G,H15H,H15I), C15D(H15J,H15K,H15L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.20657(8) -0.17461(10) 0.65186(5) 0.0333(3) Uani 1 1 d . . . . .
O11 O 1.1733(2) -0.1283(3) 0.69460(15) 0.0403(9) Uani 1 1 d . . . . .
O12 O 1.2789(2) -0.2407(3) 0.67156(16) 0.0383(8) Uani 1 1 d . . . . .
O13 O 1.1404(3) -0.2090(3) 0.60481(17) 0.0461(9) Uani 1 1 d . . . . .
C1 C 1.2528(4) -0.0684(5) 0.6232(2) 0.0452(13) Uani 1 1 d . . . . .
F11 F 1.1913(3) -0.0027(3) 0.60211(18) 0.0587(11) Uani 1 1 d . . . . .
F12 F 1.2866(3) -0.0997(3) 0.58221(17) 0.0626(10) Uani 1 1 d . . . . .
F13 F 1.3147(3) -0.0264(3) 0.66116(18) 0.0631(11) Uani 1 1 d . . . . .
S2 S 0.79476(10) -0.35374(11) 0.63283(7) 0.0440(3) Uani 1 1 d . . . . .
O21 O 0.7907(3) -0.2684(4) 0.6673(2) 0.0569(11) Uani 1 1 d . . . . .
O22 O 0.7595(4) -0.4416(4) 0.6513(2) 0.0654(13) Uani 1 1 d . . . . .
O23 O 0.8729(3) -0.3665(4) 0.6169(2) 0.0679(14) Uani 1 1 d . . . . .
C2 C 0.7156(4) -0.3258(6) 0.5675(3) 0.0559(17) Uani 1 1 d . . . . .
F21 F 0.7326(3) -0.2366(4) 0.54873(18) 0.0716(12) Uani 1 1 d . . . . .
F22 F 0.7204(3) -0.3926(4) 0.52933(19) 0.0839(15) Uani 1 1 d . . . . .
F23 F 0.6365(3) -0.3243(5) 0.5731(2) 0.0940(18) Uani 1 1 d . . . . .
O31 O 0.9355(3) -0.2960(4) 0.84643(19) 0.0544(11) Uiso 1 1 d . . . . .
S3A S 0.91572(17) -0.39784(18) 0.84765(11) 0.0368(7) Uiso 0.624(8) 1 d D . P A
1
O32A O 0.8271(5) -0.4209(6) 0.8419(3) 0.0516(19) Uiso 0.624(8) 1 d D . P A 1
O33A O 0.9618(7) -0.4600(8) 0.8195(4) 0.078(3) Uiso 0.624(8) 1 d D . P A 1
C3A C 0.9717(7) -0.4302(7) 0.9224(5) 0.074(4) Uiso 0.624(8) 1 d D . P A 1
F31A F 1.0569(7) -0.4069(9) 0.9313(5) 0.116(4) Uiso 0.624(8) 1 d D . P A 1
F32A F 0.9666(7) -0.5303(7) 0.9259(4) 0.093(3) Uiso 0.624(8) 1 d D . P A 1
F33A F 0.9337(7) -0.3770(8) 0.9547(4) 0.113(4) Uiso 0.624(8) 1 d D . P A 1
S3B S 0.8976(5) -0.3827(6) 0.8620(4) 0.0775(19) Uiso 0.376(8) 1 d D . P A -1
O32B O 0.8256(16) -0.384(3) 0.8854(13) 0.183(13) Uiso 0.376(8) 1 d D . P A -1
O33B O 0.871(2) -0.443(3) 0.8113(11) 0.217(17) Uiso 0.376(8) 1 d D . P A -1
C3B C 0.9888(9) -0.4534(11) 0.9103(6) 0.080(7) Uiso 0.376(8) 1 d D . P A -1
F31B F 1.0387(10) -0.4801(12) 0.8762(7) 0.096(5) Uiso 0.376(8) 1 d D . P A -1
F32B F 0.9452(15) -0.5052(15) 0.9413(9) 0.125(8) Uiso 0.376(8) 1 d D . P A -1
F33B F 1.0305(10) -0.3888(11) 0.9499(6) 0.088(4) Uiso 0.376(8) 1 d D . P A -1
Eu1 Eu 0.93227(2) 0.00321(2) 0.73494(2) 0.02657(11) Uani 1 1 d D . . . .
O1 O 0.9995(2) -0.0630(3) 0.66763(15) 0.0379(8) Uani 1 1 d D . . . .
H1A H 0.969(5) -0.090(6) 0.639(2) 0.080 Uiso 1 1 d D . . . .
H1B H 1.0524(17) -0.078(7) 0.679(3) 0.080 Uiso 1 1 d D . . . .
O2 O 0.9000(2) -0.1643(3) 0.75913(17) 0.0399(8) Uani 1 1 d D . . . .
H2A H 0.905(5) -0.182(6) 0.7920(10) 0.080 Uiso 1 1 d D . . . .
H2B H 0.859(4) -0.198(5) 0.740(2) 0.080 Uiso 1 1 d D . . . .
O3 O 0.8039(2) 0.0683(4) 0.75429(17) 0.0469(10) Uani 1 1 d D . . . .
H3A H 0.758(3) 0.083(5) 0.730(2) 0.080 Uiso 1 1 d D . . . .
H3B H 0.8083(19) 0.108(5) 0.781(2) 0.080 Uiso 1 1 d D . . . .
O4 O 0.8072(3) -0.0658(3) 0.6634(2) 0.0484(10) Uani 1 1 d D . . . .
H4A H 0.788(4) -0.1238(19) 0.659(4) 0.080 Uiso 1 1 d D . . . .
H4B H 0.765(3) -0.027(4) 0.652(4) 0.080 Uiso 1 1 d D . . . .
O5 O 0.9609(3) -0.1995(4) 0.58772(18) 0.0496(10) Uani 1 1 d . . . . .
H5A H 0.928(6) -0.256(7) 0.610(4) 0.080 Uiso 1 1 d . . . . .
H5B H 1.019(6) -0.206(7) 0.595(4) 0.080 Uiso 1 1 d . . . . .
P1 P 1.03463(8) 0.05469(11) 0.87868(5) 0.0352(3) Uani 1 1 d D . . . .
N101 N 1.2171(3) -0.0481(3) 0.80526(17) 0.0282(8) Uani 1 1 d . . . . .
H101 H 1.222(6) -0.093(7) 0.786(4) 0.080 Uiso 1 1 d . . . . .
O101 O 1.0712(2) -0.0630(3) 0.78219(15) 0.0313(7) Uani 1 1 d . . . . .
O102 O 0.9605(2) 0.0432(3) 0.82942(15) 0.0363(8) Uani 1 1 d . . . . .
C101 C 1.1382(3) -0.0299(4) 0.8159(2) 0.0270(9) Uani 1 1 d . . . . .
C102 C 1.1367(3) 0.0261(4) 0.8654(2) 0.0292(10) Uani 1 1 d . . . . .
C103 C 1.2146(3) 0.0533(4) 0.9014(2) 0.0296(10) Uani 1 1 d . . . . .
C104 C 1.2368(3) 0.1111(4) 0.9550(2) 0.0390(12) Uani 1 1 d . . . . .
H10A H 1.210470 0.080811 0.981952 0.047 Uiso 1 1 calc R . . . .
H10B H 1.216341 0.178902 0.948714 0.047 Uiso 1 1 calc R . . . .
C105 C 1.3380(3) 0.1082(4) 0.9760(2) 0.0403(12) Uani 1 1 d . . . . .
H10C H 1.361748 0.174686 0.982436 0.048 Uiso 1 1 calc R . . . .
H10D H 1.356346 0.070530 1.010217 0.048 Uiso 1 1 calc R . . . .
C106 C 1.3669(3) 0.0581(4) 0.9297(2) 0.0351(11) Uani 1 1 d . . . . .
C107 C 1.4468(3) 0.0394(4) 0.9201(2) 0.0355(11) Uani 1 1 d . . . . .
H107 H 1.497610 0.059748 0.945560 0.043 Uiso 1 1 calc R . . . .
C108 C 1.4510(3) -0.0108(4) 0.8711(3) 0.0356(12) Uani 1 1 d . . . . .
H108 H 1.505236 -0.023546 0.865134 0.043 Uiso 1 1 calc R . . . .
C109 C 1.3767(3) -0.0417(4) 0.8316(2) 0.0294(9) Uani 1 1 d . . . . .
C110 C 1.2954(3) -0.0217(4) 0.8412(2) 0.0288(10) Uani 1 1 d . . . . .
C111 C 1.2932(3) 0.0278(4) 0.8891(2) 0.0299(10) Uani 1 1 d . . . . .
O13A O 1.0272(7) 0.0074(6) 0.9347(3) 0.031(2) Uani 0.512(16) 1 d D . P B 1
C12A C 1.0010(6) -0.0985(7) 0.9306(4) 0.031(3) Uani 0.512(16) 1 d D . P B 1
H12A H 1.037371 -0.135674 0.961330 0.037 Uiso 0.512(16) 1 calc R . P B 1
H12B H 1.007521 -0.126770 0.896195 0.037 Uiso 0.512(16) 1 calc R . P B 1
C13A C 0.9086(7) -0.1032(10) 0.9325(5) 0.039(3) Uani 0.512(16) 1 d D . P B 1
H13A H 0.873537 -0.064738 0.902525 0.058 Uiso 0.512(16) 1 calc GR . P B 1
H13B H 0.903305 -0.077041 0.967207 0.058 Uiso 0.512(16) 1 calc GR . P B 1
H13C H 0.889311 -0.170902 0.928827 0.058 Uiso 0.512(16) 1 calc GR . P B 1
O13B O 1.0294(8) -0.0333(10) 0.9197(5) 0.069(5) Uani 0.488(16) 1 d D . P B -1
C12B C 0.9459(10) -0.0607(15) 0.9322(8) 0.082(7) Uani 0.488(16) 1 d D . P B -1
H12C H 0.931834 -0.011170 0.956669 0.098 Uiso 0.488(16) 1 calc R . P B -1
H12D H 0.899864 -0.060371 0.897940 0.098 Uiso 0.488(16) 1 calc R . P B -1
C13B C 0.9492(14) -0.1593(13) 0.9585(7) 0.075(6) Uani 0.488(16) 1 d D . P B -1
H13D H 0.959662 -0.209110 0.933557 0.113 Uiso 0.488(16) 1 calc GR . P B -1
H13E H 0.894737 -0.172321 0.966951 0.113 Uiso 0.488(16) 1 calc GR . P B -1
H13F H 0.995271 -0.160416 0.992151 0.113 Uiso 0.488(16) 1 calc GR . P B -1
O14A O 1.0393(5) 0.1639(4) 0.9016(3) 0.0404(17) Uani 0.764(10) 1 d D . P B 1
C14A C 1.0333(5) 0.2503(6) 0.8639(4) 0.049(2) Uani 0.764(10) 1 d D . P B 1
H14A H 1.058478 0.232656 0.833793 0.059 Uiso 0.764(10) 1 calc R . P B 1
H14B H 1.067144 0.304579 0.884290 0.059 Uiso 0.764(10) 1 calc R . P B 1
C15A C 0.9425(6) 0.2844(8) 0.8403(5) 0.067(3) Uani 0.764(10) 1 d D . P B 1
H15A H 0.910230 0.233738 0.816612 0.101 Uiso 0.764(10) 1 calc GR . P B 1
H15B H 0.942692 0.343817 0.819203 0.101 Uiso 0.764(10) 1 calc GR . P B 1
H15C H 0.915741 0.297584 0.869927 0.101 Uiso 0.764(10) 1 calc GR . P B 1
C15B C 1.065(2) 0.310(2) 0.9415(13) 0.067(3) Uani 0.236(10) 1 d D U P B -1
H15D H 1.025704 0.364672 0.929374 0.101 Uiso 0.236(10) 1 calc GR . P B -1
H15E H 1.123628 0.333089 0.949940 0.101 Uiso 0.236(10) 1 calc GR . P B -1
H15F H 1.053454 0.281096 0.974178 0.101 Uiso 0.236(10) 1 calc GR . P B -1
O14B O 1.0517(18) 0.1369(15) 0.9247(8) 0.053(7) Uani 0.236(10) 1 d D . P B -1
C14B C 1.051(2) 0.2347(17) 0.8971(12) 0.049(2) Uani 0.236(10) 1 d D U P B -1
H14C H 1.096677 0.238061 0.878161 0.059 Uiso 0.236(10) 1 calc R . P B -1
H14D H 0.995344 0.245290 0.870173 0.059 Uiso 0.236(10) 1 calc R . P B -1
O105 O 1.3731(2) -0.0911(3) 0.78372(15) 0.0355(8) Uani 1 1 d . . . . .
C116 C 1.4511(3) -0.0977(5) 0.7653(3) 0.0423(12) Uani 1 1 d . . . . .
H11A H 1.439423 -0.134360 0.731125 0.063 Uiso 1 1 calc R . . . .
H11B H 1.470643 -0.032260 0.759396 0.063 Uiso 1 1 calc R . . . .
H11C H 1.495404 -0.131025 0.792933 0.063 Uiso 1 1 calc R . . . .
P2 P 0.91484(8) 0.18439(10) 0.62731(5) 0.0308(3) Uani 1 1 d . . . . .
N201 N 1.1644(2) 0.1647(3) 0.71804(16) 0.0286(8) Uani 1 1 d D . . . .
H201 H 1.1883(17) 0.172(5) 0.7519(5) 0.080 Uiso 1 1 d D . . . .
O201 O 1.0385(2) 0.1310(3) 0.73875(14) 0.0309(7) Uani 1 1 d . . . . .
O202 O 0.8790(2) 0.1149(3) 0.66146(15) 0.0333(7) Uani 1 1 d . . . . .
O203 O 0.8882(2) 0.2945(3) 0.63117(18) 0.0443(9) Uani 1 1 d . . . . .
O204 O 0.8834(2) 0.1626(3) 0.56395(15) 0.0422(9) Uani 1 1 d . . . . .
O205 O 1.3455(2) 0.1640(3) 0.74929(15) 0.0341(8) Uani 1 1 d . . . . .
C201 C 1.0770(3) 0.1597(4) 0.70304(19) 0.0281(9) Uani 1 1 d D . . . .
C202 C 1.0302(3) 0.1888(4) 0.6464(2) 0.0279(9) Uani 1 1 d . . . . .
C203 C 1.0783(3) 0.2221(4) 0.6113(2) 0.0289(9) Uani 1 1 d . . . . .
C204 C 1.0535(3) 0.2602(4) 0.5526(2) 0.0334(10) Uani 1 1 d . . . . .
H20A H 1.018055 0.319424 0.549852 0.040 Uiso 1 1 calc R . . . .
H20B H 1.020832 0.210371 0.527630 0.040 Uiso 1 1 calc R . . . .
C205 C 1.1405(3) 0.2838(4) 0.5379(2) 0.0371(11) Uani 1 1 d . . . . .
H20C H 1.146487 0.244263 0.506666 0.045 Uiso 1 1 calc R . . . .
H20D H 1.143729 0.353453 0.528944 0.045 Uiso 1 1 calc R . . . .
C0AA C 1.2103(3) 0.2573(4) 0.5900(2) 0.0324(10) Uani 1 1 d . . . . .
C1AA C 1.3001(3) 0.2581(4) 0.6040(2) 0.0356(11) Uani 1 1 d . . . . .
H1AA H 1.329603 0.278982 0.578419 0.043 Uiso 1 1 calc R . . . .
C208 C 1.3465(3) 0.2272(4) 0.6572(2) 0.0330(10) Uani 1 1 d . . . . .
H208 H 1.406941 0.227562 0.665967 0.040 Uiso 1 1 calc R . . . .
C209 C 1.3057(3) 0.1959(3) 0.6974(2) 0.0297(10) Uani 1 1 d . . . . .
C210 C 1.2146(3) 0.1951(3) 0.6833(2) 0.0288(9) Uani 1 1 d D . . . .
C211 C 1.1702(3) 0.2242(4) 0.6301(2) 0.0292(10) Uani 1 1 d . . . . .
C212 C 0.7981(4) 0.3190(5) 0.6310(3) 0.0540(16) Uani 1 1 d . . . . .
H21A H 0.759573 0.265516 0.614047 0.065 Uiso 1 1 calc R . . . .
H21B H 0.779878 0.378852 0.609488 0.065 Uiso 1 1 calc R . . . .
C213 C 0.7934(5) 0.3344(6) 0.6895(4) 0.073(2) Uani 1 1 d . . . . .
H21C H 0.734721 0.350397 0.689671 0.109 Uiso 1 1 calc R . . . .
H21D H 0.811077 0.274759 0.710401 0.109 Uiso 1 1 calc R . . . .
H21E H 0.831320 0.387747 0.705856 0.109 Uiso 1 1 calc R . . . .
C214 C 0.8748(7) 0.0610(6) 0.5428(3) 0.076(2) Uani 1 1 d . . . . .
H21H H 0.867364 0.018284 0.572480 0.091 Uiso 0.542(15) 1 calc R . P C 1
H21I H 0.821148 0.057590 0.513403 0.091 Uiso 0.542(15) 1 calc R . P C 1
H21F H 0.889426 0.063212 0.507394 0.091 Uiso 0.458(15) 1 calc R . P C -1
H21G H 0.920500 0.023109 0.567666 0.091 Uiso 0.458(15) 1 calc R . P C -1
C15C C 0.9409(13) 0.0194(12) 0.5219(7) 0.077(4) Uani 0.542(15) 1 d . . P C 1
H15G H 0.945175 0.055490 0.489569 0.115 Uiso 0.542(15) 1 calc GR . P C 1
H15H H 0.927240 -0.048684 0.512184 0.115 Uiso 0.542(15) 1 calc GR . P C 1
H15I H 0.995282 0.023034 0.549747 0.115 Uiso 0.542(15) 1 calc GR . P C 1
C15D C 0.8052(16) 0.0078(13) 0.5348(8) 0.077(4) Uani 0.458(15) 1 d . U P C -1
H15J H 0.801188 -0.020062 0.569425 0.115 Uiso 0.458(15) 1 calc GR . P C -1
H15K H 0.807384 -0.044730 0.509173 0.115 Uiso 0.458(15) 1 calc GR . P C -1
H15L H 0.755120 0.048538 0.519716 0.115 Uiso 0.458(15) 1 calc GR . P C -1
C216 C 1.4366(3) 0.1830(4) 0.7685(2) 0.0395(12) Uani 1 1 d . . . . .
H21J H 1.458019 0.157511 0.805460 0.059 Uiso 1 1 calc R . . . .
H21K H 1.466349 0.151221 0.744316 0.059 Uiso 1 1 calc R . . . .
H21L H 1.446678 0.253238 0.768619 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O11 1.450(4) . ?
S1 O12 1.438(4) . ?
S1 O13 1.435(4) . ?
S1 C1 1.838(7) . ?
C1 F11 1.325(7) . ?
C1 F12 1.342(7) . ?
C1 F13 1.304(7) . ?
S2 O21 1.448(5) . ?
S2 O22 1.438(5) . ?
S2 O23 1.412(5) . ?
S2 C2 1.821(7) . ?
C2 F21 1.344(9) . ?
C2 F22 1.327(9) . ?
C2 F23 1.302(7) . ?
O31 S3A 1.412(6) . ?
O31 S3B 1.416(9) . ?
S3A O32A 1.415(8) . ?
S3A O33A 1.416(11) . ?
S3A C3A 1.897(11) . ?
S3A S3B 0.554(9) . ?
S3A O32B 1.92(2) . ?
S3A O33B 1.16(2) . ?
S3A C3B 1.846(14) . ?
O32A S3B 1.218(10) . ?
O32A O32B 1.20(3) . ?
O32A O33B 1.20(3) . ?
O33A S3B 1.955(15) . ?
O33A O33B 1.42(3) . ?
O33A F31B 1.635(19) . ?
C3A F31A 1.353(8) . ?
C3A F32A 1.356(8) . ?
C3A F33A 1.336(8) . ?
C3A S3B 1.774(14) . ?
C3A C3B 0.554(16) . ?
C3A F31B 1.888(17) . ?
C3A F32B 1.235(19) . ?
C3A F33B 1.150(17) . ?
F31A C3B 1.24(2) . ?
F31A F31B 1.657(19) . ?
F31A F33B 0.742(17) . ?
F32A C3B 1.193(18) . ?
F32A F32B 0.67(2) . ?
F33A C3B 1.889(17) . ?
F33A F33B 1.585(19) . ?
S3B O32B 1.416(18) . ?
S3B O33B 1.47(2) . ?
S3B C3B 1.885(13) . ?
C3B F31B 1.356(8) . ?
C3B F32B 1.360(9) . ?
C3B F33B 1.354(9) . ?
Eu1 O1 2.387(4) . ?
Eu1 O2 2.427(4) . ?
Eu1 O3 2.386(4) . ?
Eu1 O4 2.482(4) . ?
Eu1 P1 3.5988(15) . ?
Eu1 O101 2.391(3) . ?
Eu1 O102 2.345(4) . ?
Eu1 P2 3.5873(18) . ?
Eu1 O201 2.399(3) . ?
Eu1 O202 2.353(4) . ?
O1 H1A 0.840(10) . ?
O1 H1B 0.841(10) . ?
O2 H2A 0.838(10) . ?
O2 H2B 0.841(10) . ?
O3 H3A 0.842(10) . ?
O3 H3B 0.839(10) . ?
O4 H4A 0.839(10) . ?
O4 H4B 0.840(10) . ?
O5 H5A 1.14(9) . ?
O5 H5B 0.89(9) . ?
P1 O102 1.474(4) . ?
P1 C102 1.784(5) . ?
P1 O13A 1.567(6) . ?
P1 O13B 1.584(8) . ?
P1 O14A 1.574(5) . ?
P1 O14B 1.568(9) . ?
N101 H101 0.79(9) . ?
N101 C101 1.372(6) . ?
N101 C110 1.378(6) . ?
O101 C101 1.256(6) . ?
C101 C102 1.453(7) . ?
C102 C103 1.377(7) . ?
C103 C104 1.508(7) . ?
C103 C111 1.407(7) . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C104 C105 1.559(7) . ?
C105 H10C 0.9700 . ?
C105 H10D 0.9700 . ?
C105 C106 1.511(8) . ?
C106 C107 1.379(7) . ?
C106 C111 1.395(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.412(8) . ?
C108 H108 0.9300 . ?
C108 C109 1.392(7) . ?
C109 C110 1.403(7) . ?
C109 O105 1.355(6) . ?
C110 C111 1.378(8) . ?
O13A C12A 1.484(10) . ?
O13A O13B 0.670(13) . ?
O13A C12B 1.58(2) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.485(10) . ?
C12A O13B 1.056(13) . ?
C12A C12B 1.024(19) . ?
C12A C13B 1.462(18) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C13A C12B 0.827(17) . ?
C13A C13B 1.09(2) . ?
O13B C12B 1.487(11) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C12B C13B 1.478(11) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
O14A C14A 1.484(9) . ?
O14A O14B 0.67(2) . ?
O14A C14B 0.98(2) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C15A 1.484(10) . ?
C14A C15B 2.03(3) . ?
C14A C14B 0.83(3) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C15A C14B 2.04(3) . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C15B C14B 1.477(12) . ?
O14B C14B 1.485(12) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
O105 C116 1.435(6) . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
P2 O202 1.477(4) . ?
P2 O203 1.555(4) . ?
P2 O204 1.557(4) . ?
P2 C202 1.774(5) . ?
N201 H201 0.836(10) . ?
N201 C201 1.344(6) . ?
N201 C210 1.385(6) . ?
O201 C201 1.267(6) . ?
O203 C212 1.471(7) . ?
O204 C214 1.462(9) . ?
O205 C209 1.356(6) . ?
O205 C216 1.427(6) . ?
C201 C202 1.469(7) . ?
C202 C203 1.379(7) . ?
C203 C204 1.504(7) . ?
C203 C211 1.415(7) . ?
C204 H20A 0.9700 . ?
C204 H20B 0.9700 . ?
C204 C205 1.557(7) . ?
C205 H20C 0.9700 . ?
C205 H20D 0.9700 . ?
C205 C0AA 1.515(7) . ?
C0AA C1AA 1.381(7) . ?
C0AA C211 1.392(7) . ?
C1AA H1AA 0.9300 . ?
C1AA C208 1.402(8) . ?
C208 H208 0.9300 . ?
C208 C209 1.395(7) . ?
C209 C210 1.400(7) . ?
C210 C211 1.388(7) . ?
C212 H21A 0.9700 . ?
C212 H21B 0.9700 . ?
C212 C213 1.495(11) . ?
C213 H21C 0.9600 . ?
C213 H21D 0.9600 . ?
C213 H21E 0.9600 . ?
C214 H21H 0.9700 . ?
C214 H21I 0.9700 . ?
C214 H21F 0.9700 . ?
C214 H21G 0.9700 . ?
C214 C15C 1.41(2) . ?
C214 C15D 1.29(2) . ?
C15C H15G 0.9600 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C15D H15J 0.9600 . ?
C15D H15K 0.9600 . ?
C15D H15L 0.9600 . ?
C216 H21J 0.9600 . ?
C216 H21K 0.9600 . ?
C216 H21L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 S1 C1 102.2(3) . . ?
O12 S1 O11 115.4(2) . . ?
O12 S1 C1 104.5(3) . . ?
O13 S1 O11 114.2(2) . . ?
O13 S1 O12 115.5(2) . . ?
O13 S1 C1 102.5(3) . . ?
F11 C1 S1 110.3(4) . . ?
F11 C1 F12 108.0(5) . . ?
F12 C1 S1 109.4(4) . . ?
F13 C1 S1 111.0(4) . . ?
F13 C1 F11 109.7(5) . . ?
F13 C1 F12 108.3(5) . . ?
O21 S2 C2 103.8(3) . . ?
O22 S2 O21 112.5(3) . . ?
O22 S2 C2 102.7(3) . . ?
O23 S2 O21 116.3(3) . . ?
O23 S2 O22 115.9(3) . . ?
O23 S2 C2 103.2(3) . . ?
F21 C2 S2 110.0(5) . . ?
F22 C2 S2 110.2(6) . . ?
F22 C2 F21 107.7(5) . . ?
F23 C2 S2 111.7(5) . . ?
F23 C2 F21 108.2(7) . . ?
F23 C2 F22 109.0(6) . . ?
S3A O31 S3B 22.6(4) . . ?
O31 S3A O32A 115.7(4) . . ?
O31 S3A O33A 114.7(5) . . ?
O31 S3A C3A 101.3(4) . . ?
O31 S3A O32B 96.7(11) . . ?
O31 S3A C3B 108.6(5) . . ?
O32A S3A O33A 116.9(5) . . ?
O32A S3A C3A 104.4(5) . . ?
O32A S3A O32B 38.5(10) . . ?
O32A S3A C3B 112.8(6) . . ?
O33A S3A C3A 100.4(5) . . ?
O33A S3A O32B 148.3(12) . . ?
O33A S3A C3B 83.5(6) . . ?
C3A S3A O32B 76.0(10) . . ?
S3B S3A O31 79.1(9) . . ?
S3B S3A O32A 58.2(9) . . ?
S3B S3A O33A 164.5(10) . . ?
S3B S3A C3A 68.8(8) . . ?
S3B S3A O32B 21.0(13) . . ?
S3B S3A O33B 112.6(19) . . ?
S3B S3A C3B 85.5(9) . . ?
O33B S3A O31 126(2) . . ?
O33B S3A O32A 54.6(17) . . ?
O33B S3A O33A 65.9(16) . . ?
O33B S3A C3A 133(2) . . ?
O33B S3A O32B 93.1(18) . . ?
O33B S3A C3B 125(2) . . ?
C3B S3A C3A 16.9(5) . . ?
C3B S3A O32B 90.5(10) . . ?
S3B O32A S3A 22.8(5) . . ?
O32B O32A S3A 94.2(12) . . ?
O32B O32A S3B 71.8(12) . . ?
O32B O32A O33B 146.0(17) . . ?
O33B O32A S3A 52.0(13) . . ?
O33B O32A S3B 74.6(14) . . ?
S3A O33A S3B 4.3(3) . . ?
S3A O33A O33B 48.4(8) . . ?
S3A O33A F31B 92.1(7) . . ?
O33B O33A S3B 48.4(8) . . ?
O33B O33A F31B 130.8(14) . . ?
F31B O33A S3B 89.9(7) . . ?
F31A C3A S3A 107.6(8) . . ?
F31A C3A F32A 107.1(10) . . ?
F31A C3A S3B 118.1(9) . . ?
F31A C3A F31B 58.8(8) . . ?
F32A C3A S3A 105.8(7) . . ?
F32A C3A S3B 112.2(8) . . ?
F32A C3A F31B 74.7(9) . . ?
F33A C3A S3A 107.4(8) . . ?
F33A C3A F31A 111.5(10) . . ?
F33A C3A F32A 116.9(11) . . ?
F33A C3A S3B 90.8(8) . . ?
F33A C3A F31B 167.7(10) . . ?
S3B C3A S3A 16.9(3) . . ?
S3B C3A F31B 88.0(8) . . ?
C3B C3A S3A 76.3(12) . . ?
C3B C3A F31A 66.8(19) . . ?
C3B C3A F32A 61.3(19) . . ?
C3B C3A F33A 176.2(16) . . ?
C3B C3A S3B 93.0(12) . . ?
C3B C3A F31B 13.5(18) . . ?
C3B C3A F32B 90.7(19) . . ?
C3B C3A F33B 99.2(19) . . ?
F31B C3A S3A 71.1(6) . . ?
F32B C3A S3A 116.3(14) . . ?
F32B C3A F31A 123.7(15) . . ?
F32B C3A F32A 29.4(11) . . ?
F32B C3A F33A 87.5(14) . . ?
F32B C3A S3B 113.7(14) . . ?
F32B C3A F31B 104.2(14) . . ?
F33B C3A S3A 125.1(11) . . ?
F33B C3A F31A 33.3(8) . . ?
F33B C3A F32A 119.8(12) . . ?
F33B C3A F33A 78.8(11) . . ?
F33B C3A S3B 126.0(11) . . ?
F33B C3A F31B 92.0(10) . . ?
F33B C3A F32B 118.5(17) . . ?
C3A F31A F31B 77.0(8) . . ?
C3B F31A C3A 24.2(8) . . ?
C3B F31A F31B 53.4(7) . . ?
F33B F31A C3A 58.2(13) . . ?
F33B F31A C3B 81.8(13) . . ?
F33B F31A F31B 135.1(16) . . ?
C3B F32A C3A 24.0(8) . . ?
F32B F32A C3A 65.2(16) . . ?
F32B F32A C3B 89.3(16) . . ?
C3A F33A C3B 1.1(5) . . ?
C3A F33A F33B 45.4(7) . . ?
F33B F33A C3B 44.8(4) . . ?
O31 S3B O33A 88.4(6) . . ?
O31 S3B C3A 107.2(6) . . ?
O31 S3B O32B 125.0(16) . . ?
O31 S3B O33B 105.4(18) . . ?
O31 S3B C3B 106.4(7) . . ?
S3A S3B O31 78.3(9) . . ?
S3A S3B O32A 99.0(11) . . ?
S3A S3B O33A 11.2(7) . . ?
S3A S3B C3A 94.3(9) . . ?
S3A S3B O32B 151.0(18) . . ?
S3A S3B O33B 47.0(16) . . ?
S3A S3B C3B 77.5(9) . . ?
O32A S3B O31 130.5(7) . . ?
O32A S3B O33A 96.2(7) . . ?
O32A S3B C3A 122.3(7) . . ?
O32A S3B O32B 53.5(14) . . ?
O32A S3B O33B 52.2(15) . . ?
O32A S3B C3B 121.5(8) . . ?
C3A S3B O33A 86.7(6) . . ?
C3A S3B C3B 17.1(5) . . ?
O32B S3B O33A 144.1(16) . . ?
O32B S3B C3A 94.2(14) . . ?
O32B S3B O33B 105.6(18) . . ?
O32B S3B C3B 107.4(14) . . ?
O33B S3B O33A 46.3(13) . . ?
O33B S3B C3A 120.6(15) . . ?
O33B S3B C3B 105.6(14) . . ?
C3B S3B O33A 69.7(6) . . ?
O32A O32B S3A 47.3(7) . . ?
O32A O32B S3B 54.8(9) . . ?
S3B O32B S3A 8.0(5) . . ?
S3A O33B O32A 73.4(14) . . ?
S3A O33B O33A 65.6(15) . . ?
S3A O33B S3B 20.4(6) . . ?
O32A O33B O33A 133.6(17) . . ?
O32A O33B S3B 53.1(10) . . ?
O33A O33B S3B 85.3(13) . . ?
S3A C3B F33A 89.4(7) . . ?
S3A C3B S3B 17.0(3) . . ?
C3A C3B S3A 86.7(12) . . ?
C3A C3B F31A 89(2) . . ?
C3A C3B F32A 95(2) . . ?
C3A C3B F33A 2.7(11) . . ?
C3A C3B S3B 70.0(11) . . ?
C3A C3B F31B 161(3) . . ?
C3A C3B F32B 65.3(18) . . ?
C3A C3B F33B 57.0(17) . . ?
F31A C3B S3A 116.1(12) . . ?
F31A C3B F33A 87.9(10) . . ?
F31A C3B S3B 117.1(12) . . ?
F31A C3B F31B 79.1(12) . . ?
F31A C3B F32B 122.5(16) . . ?
F31A C3B F33B 32.9(8) . . ?
F32A C3B S3A 117.1(11) . . ?
F32A C3B F31A 126.8(13) . . ?
F32A C3B F33A 93.5(11) . . ?
F32A C3B S3B 113.9(11) . . ?
F32A C3B F31B 104.2(14) . . ?
F32A C3B F32B 29.4(11) . . ?
F32A C3B F33B 116.8(13) . . ?
S3B C3B F33A 72.6(7) . . ?
F31B C3B S3A 85.4(10) . . ?
F31B C3B F33A 162.0(13) . . ?
F31B C3B S3B 102.3(11) . . ?
F31B C3B F32B 133.7(17) . . ?
F32B C3B S3A 112.8(13) . . ?
F32B C3B F33A 64.1(11) . . ?
F32B C3B S3B 101.6(12) . . ?
F33B C3B S3A 115.9(11) . . ?
F33B C3B F33A 55.6(9) . . ?
F33B C3B S3B 106.8(11) . . ?
F33B C3B F31B 111.9(14) . . ?
F33B C3B F32B 98.1(14) . . ?
O33A F31B C3A 93.1(9) . . ?
O33A F31B F31A 123.3(10) . . ?
F31A F31B C3A 44.3(4) . . ?
C3B F31B O33A 94.0(11) . . ?
C3B F31B C3A 5.5(7) . . ?
C3B F31B F31A 47.5(9) . . ?
C3A F32B C3B 24.0(8) . . ?
F32A F32B C3A 85.4(17) . . ?
F32A F32B C3B 61.3(16) . . ?
C3A F33B F33A 55.8(8) . . ?
C3A F33B C3B 23.8(8) . . ?
F31A F33B C3A 88.5(14) . . ?
F31A F33B F33A 143.1(18) . . ?
F31A F33B C3B 65.4(15) . . ?
C3B F33B F33A 79.6(10) . . ?
O1 Eu1 O2 89.41(14) . . ?
O1 Eu1 O4 77.08(14) . . ?
O1 Eu1 P1 127.13(9) . . ?
O1 Eu1 O101 71.38(12) . . ?
O1 Eu1 P2 71.90(11) . . ?
O1 Eu1 O201 81.72(13) . . ?
O2 Eu1 O4 69.39(14) . . ?
O2 Eu1 P1 90.11(10) . . ?
O2 Eu1 P2 147.13(10) . . ?
O3 Eu1 O1 147.61(13) . . ?
O3 Eu1 O2 92.53(15) . . ?
O3 Eu1 O4 73.44(15) . . ?
O3 Eu1 P1 85.21(10) . . ?
O3 Eu1 O101 140.19(13) . . ?
O3 Eu1 P2 89.88(11) . . ?
O3 Eu1 O201 111.08(15) . . ?
O4 Eu1 P1 149.18(12) . . ?
O4 Eu1 P2 79.98(11) . . ?
O101 Eu1 O2 76.00(13) . . ?
O101 Eu1 O4 132.82(13) . . ?
O101 Eu1 P1 57.35(9) . . ?
O101 Eu1 P2 120.30(9) . . ?
O101 Eu1 O201 72.38(12) . . ?
O102 Eu1 O1 142.17(12) . . ?
O102 Eu1 O2 87.79(14) . . ?
O102 Eu1 O3 70.21(13) . . ?
O102 Eu1 O4 135.77(14) . . ?
O102 Eu1 P1 15.31(8) . . ?
O102 Eu1 O101 71.35(12) . . ?
O102 Eu1 P2 123.59(11) . . ?
O102 Eu1 O201 81.19(12) . . ?
O102 Eu1 O202 124.87(14) . . ?
P2 Eu1 P1 122.76(4) . . ?
O201 Eu1 O2 148.36(12) . . ?
O201 Eu1 O4 136.26(14) . . ?
O201 Eu1 P1 71.98(8) . . ?
O201 Eu1 P2 57.07(8) . . ?
O202 Eu1 O1 80.08(13) . . ?
O202 Eu1 O2 137.12(13) . . ?
O202 Eu1 O3 76.63(13) . . ?
O202 Eu1 O4 67.75(14) . . ?
O202 Eu1 P1 129.08(10) . . ?
O202 Eu1 O101 136.23(12) . . ?
O202 Eu1 P2 16.07(8) . . ?
O202 Eu1 O201 71.21(12) . . ?
Eu1 O1 H1A 120(6) . . ?
Eu1 O1 H1B 116(6) . . ?
H1A O1 H1B 120(9) . . ?
Eu1 O2 H2A 122(5) . . ?
Eu1 O2 H2B 123(5) . . ?
H2A O2 H2B 106(3) . . ?
Eu1 O3 H3A 124(5) . . ?
Eu1 O3 H3B 120(2) . . ?
H3A O3 H3B 107(3) . . ?
Eu1 O4 H4A 131(5) . . ?
Eu1 O4 H4B 116(5) . . ?
H4A O4 H4B 107(3) . . ?
H5A O5 H5B 114(7) . . ?
O102 P1 Eu1 24.85(13) . . ?
O102 P1 C102 113.1(2) . . ?
O102 P1 O13A 118.0(4) . . ?
O102 P1 O13B 107.1(6) . . ?
O102 P1 O14A 110.7(3) . . ?
O102 P1 O14B 129.3(11) . . ?
C102 P1 Eu1 88.31(17) . . ?
O13A P1 Eu1 133.6(3) . . ?
O13A P1 C102 111.2(4) . . ?
O13A P1 O13B 24.5(5) . . ?
O13A P1 O14A 93.7(5) . . ?
O13A P1 O14B 71.0(10) . . ?
O13B P1 Eu1 114.4(6) . . ?
O13B P1 C102 99.4(5) . . ?
O14A P1 Eu1 120.5(3) . . ?
O14A P1 C102 108.1(3) . . ?
O14A P1 O13B 118.2(6) . . ?
O14B P1 Eu1 144.4(11) . . ?
O14B P1 C102 107.3(10) . . ?
O14B P1 O13B 94.9(11) . . ?
O14B P1 O14A 24.5(9) . . ?
C101 N101 H101 119(7) . . ?
C101 N101 C110 123.1(4) . . ?
C110 N101 H101 113(7) . . ?
C101 O101 Eu1 135.5(3) . . ?
P1 O102 Eu1 139.8(2) . . ?
N101 C101 C102 118.4(4) . . ?
O101 C101 N101 117.9(4) . . ?
O101 C101 C102 123.6(4) . . ?
C101 C102 P1 119.2(4) . . ?
C103 C102 P1 121.9(4) . . ?
C103 C102 C101 118.8(4) . . ?
C102 C103 C104 132.9(5) . . ?
C102 C103 C111 119.5(5) . . ?
C111 C103 C104 107.6(4) . . ?
C103 C104 H10A 110.6 . . ?
C103 C104 H10B 110.6 . . ?
C103 C104 C105 105.6(4) . . ?
H10A C104 H10B 108.8 . . ?
C105 C104 H10A 110.6 . . ?
C105 C104 H10B 110.6 . . ?
C104 C105 H10C 110.9 . . ?
C104 C105 H10D 110.9 . . ?
H10C C105 H10D 108.9 . . ?
C106 C105 C104 104.4(4) . . ?
C106 C105 H10C 110.9 . . ?
C106 C105 H10D 110.9 . . ?
C107 C106 C105 134.0(5) . . ?
C107 C106 C111 117.4(5) . . ?
C111 C106 C105 108.7(4) . . ?
C106 C107 H107 120.3 . . ?
C106 C107 C108 119.5(5) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 118.9 . . ?
C109 C108 C107 122.3(5) . . ?
C109 C108 H108 118.9 . . ?
C108 C109 C110 118.2(5) . . ?
O105 C109 C108 127.2(4) . . ?
O105 C109 C110 114.6(4) . . ?
N101 C110 C109 123.8(5) . . ?
C111 C110 N101 117.8(4) . . ?
C111 C110 C109 118.3(5) . . ?
C106 C111 C103 113.4(5) . . ?
C110 C111 C103 122.2(5) . . ?
C110 C111 C106 124.4(5) . . ?
P1 O13A C12B 117.0(8) . . ?
C12A O13A P1 114.6(7) . . ?
C12A O13A C12B 39.0(8) . . ?
O13B O13A P1 79.2(8) . . ?
O13B O13A C12A 39.3(9) . . ?
O13B O13A C12B 70.1(14) . . ?
O13A C12A H12A 110.2 . . ?
O13A C12A H12B 110.2 . . ?
O13A C12A C13A 107.6(8) . . ?
H12A C12A H12B 108.5 . . ?
C13A C12A H12A 110.2 . . ?
C13A C12A H12B 110.2 . . ?
O13B C12A O13A 23.7(7) . . ?
O13B C12A H12A 115.3 . . ?
O13B C12A H12B 87.0 . . ?
O13B C12A C13A 122.5(10) . . ?
O13B C12A C13B 157.2(13) . . ?
C12B C12A O13A 75.3(12) . . ?
C12B C12A H12A 124.6 . . ?
C12B C12A H12B 121.3 . . ?
C12B C12A C13A 32.3(10) . . ?
C12B C12A O13B 91.3(11) . . ?
C12B C12A C13B 70.5(8) . . ?
C13B C12A O13A 133.7(10) . . ?
C13B C12A H12A 68.2 . . ?
C13B C12A H12B 113.9 . . ?
C13B C12A C13A 43.5(9) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13A C12A 41.5(14) . . ?
C12B C13A H13A 83.8 . . ?
C12B C13A H13B 89.2 . . ?
C12B C13A H13C 150.7 . . ?
C12B C13A C13B 99.8(15) . . ?
C13B C13A C12A 67.1(11) . . ?
C13B C13A H13A 166.2 . . ?
C13B C13A H13B 84.0 . . ?
C13B C13A H13C 61.5 . . ?
O13A O13B P1 76.3(9) . . ?
O13A O13B C12A 117.0(14) . . ?
O13A O13B C12B 84.8(17) . . ?
C12A O13B P1 152.7(14) . . ?
C12A O13B C12B 43.5(10) . . ?
C12B O13B P1 121.4(10) . . ?
O13A C12B H12C 84.0 . . ?
O13A C12B H12D 117.2 . . ?
C12A C12B O13A 65.7(8) . . ?
C12A C12B O13B 45.2(7) . . ?
C12A C12B H12C 135.0 . . ?
C12A C12B H12D 115.3 . . ?
C12A C12B C13B 68.8(12) . . ?
C13A C12B O13A 171(2) . . ?
C13A C12B C12A 106(2) . . ?
C13A C12B O13B 149(2) . . ?
C13A C12B H12C 100.8 . . ?
C13A C12B H12D 68.3 . . ?
C13A C12B C13B 46.7(14) . . ?
O13B C12B O13A 25.0(6) . . ?
O13B C12B H12C 109.0 . . ?
O13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C13B C12B O13A 125.0(14) . . ?
C13B C12B O13B 112.7(13) . . ?
C13B C12B H12C 109.0 . . ?
C13B C12B H12D 109.0 . . ?
C12A C13B C12B 40.8(9) . . ?
C12A C13B H13D 82.5 . . ?
C12A C13B H13E 149.5 . . ?
C12A C13B H13F 91.6 . . ?
C13A C13B C12A 69.4(9) . . ?
C13A C13B C12B 33.4(8) . . ?
C13A C13B H13D 105.9 . . ?
C13A C13B H13E 80.2 . . ?
C13A C13B H13F 136.9 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C14A O14A P1 121.1(5) . . ?
O14B O14A P1 77.3(9) . . ?
O14B O14A C14A 158.7(17) . . ?
O14B O14A C14B 127(2) . . ?
C14B O14A P1 149.3(16) . . ?
C14B O14A C14A 31.7(16) . . ?
O14A C14A H14A 109.0 . . ?
O14A C14A H14B 109.0 . . ?
O14A C14A C15A 112.9(7) . . ?
O14A C14A C15B 75.5(10) . . ?
H14A C14A H14B 107.8 . . ?
C15A C14A H14A 109.0 . . ?
C15A C14A H14B 109.0 . . ?
C15A C14A C15B 103.1(12) . . ?
C15B C14A H14A 141.9 . . ?
C15B C14A H14B 40.4 . . ?
C14B C14A O14A 38.6(17) . . ?
C14B C14A H14A 127.8 . . ?
C14B C14A H14B 70.9 . . ?
C14B C14A C15A 121(2) . . ?
C14B C14A C15B 38.3(18) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
C14A C15A C14B 20.4(8) . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15A H15A 114.4 . . ?
C14B C15A H15B 122.2 . . ?
C14B C15A H15C 89.5 . . ?
C14A C15B H15D 91.4 . . ?
C14A C15B H15E 108.6 . . ?
C14A C15B H15F 126.4 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C15B C14A 20.4(11) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
O14A O14B P1 78.2(9) . . ?
O14A O14B C14B 31.8(15) . . ?
C14B O14B P1 108.0(15) . . ?
O14A C14B C15A 104(2) . . ?
O14A C14B C15B 125(3) . . ?
O14A C14B O14B 20.9(10) . . ?
O14A C14B H14C 106.6 . . ?
O14A C14B H14D 93.4 . . ?
C14A C14B O14A 110(3) . . ?
C14A C14B C15A 38.7(17) . . ?
C14A C14B C15B 121(3) . . ?
C14A C14B O14B 130(3) . . ?
C14A C14B H14C 66.4 . . ?
C14A C14B H14D 42.5 . . ?
C15A C14B H14C 104.7 . . ?
C15A C14B H14D 11.0 . . ?
C15B C14B C15A 103(2) . . ?
C15B C14B O14B 106(2) . . ?
C15B C14B H14C 110.5 . . ?
C15B C14B H14D 110.5 . . ?
O14B C14B C15A 121(2) . . ?
O14B C14B H14C 110.5 . . ?
O14B C14B H14D 110.5 . . ?
H14C C14B H14D 108.7 . . ?
C109 O105 C116 118.2(4) . . ?
O105 C116 H11A 109.5 . . ?
O105 C116 H11B 109.5 . . ?
O105 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O202 P2 Eu1 26.16(13) . . ?
O202 P2 O203 114.7(2) . . ?
O202 P2 O204 113.3(2) . . ?
O202 P2 C202 113.2(2) . . ?
O203 P2 Eu1 125.00(18) . . ?
O203 P2 O204 102.9(2) . . ?
O203 P2 C202 103.4(2) . . ?
O204 P2 Eu1 124.97(17) . . ?
O204 P2 C202 108.3(2) . . ?
C202 P2 Eu1 87.09(16) . . ?
C201 N201 H201 116.9(19) . . ?
C201 N201 C210 124.3(4) . . ?
C210 N201 H201 114.3(19) . . ?
C201 O201 Eu1 131.1(3) . . ?
P2 O202 Eu1 137.8(2) . . ?
C212 O203 P2 119.7(4) . . ?
C214 O204 P2 121.3(4) . . ?
C209 O205 C216 116.4(4) . . ?
N201 C201 C202 118.9(4) . . ?
O201 C201 N201 118.4(4) . . ?
O201 C201 C202 122.7(4) . . ?
C201 C202 P2 118.7(3) . . ?
C203 C202 P2 123.2(4) . . ?
C203 C202 C201 118.1(4) . . ?
C202 C203 C204 132.9(4) . . ?
C202 C203 C211 119.6(4) . . ?
C211 C203 C204 107.5(4) . . ?
C203 C204 H20A 110.5 . . ?
C203 C204 H20B 110.5 . . ?
C203 C204 C205 106.0(4) . . ?
H20A C204 H20B 108.7 . . ?
C205 C204 H20A 110.5 . . ?
C205 C204 H20B 110.5 . . ?
C204 C205 H20C 110.9 . . ?
C204 C205 H20D 110.9 . . ?
H20C C205 H20D 108.9 . . ?
C0AA C205 C204 104.3(4) . . ?
C0AA C205 H20C 110.9 . . ?
C0AA C205 H20D 110.9 . . ?
C1AA C0AA C205 133.9(5) . . ?
C1AA C0AA C211 117.4(5) . . ?
C211 C0AA C205 108.7(4) . . ?
C0AA C1AA H1AA 120.3 . . ?
C0AA C1AA C208 119.5(5) . . ?
C208 C1AA H1AA 120.3 . . ?
C1AA C208 H208 118.6 . . ?
C209 C208 C1AA 122.7(4) . . ?
C209 C208 H208 118.6 . . ?
O205 C209 C208 126.4(4) . . ?
O205 C209 C210 115.6(4) . . ?
C208 C209 C210 117.9(5) . . ?
N201 C210 C209 125.0(4) . . ?
N201 C210 C211 116.7(4) . . ?
C211 C210 C209 118.2(4) . . ?
C0AA C211 C203 113.4(5) . . ?
C210 C211 C203 122.3(4) . . ?
C210 C211 C0AA 124.3(4) . . ?
O203 C212 H21A 109.9 . . ?
O203 C212 H21B 109.9 . . ?
O203 C212 C213 109.0(6) . . ?
H21A C212 H21B 108.3 . . ?
C213 C212 H21A 109.9 . . ?
C213 C212 H21B 109.9 . . ?
C212 C213 H21C 109.5 . . ?
C212 C213 H21D 109.5 . . ?
C212 C213 H21E 109.5 . . ?
H21C C213 H21D 109.5 . . ?
H21C C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
O204 C214 H21H 107.4 . . ?
O204 C214 H21I 107.4 . . ?
O204 C214 H21F 106.1 . . ?
O204 C214 H21G 106.1 . . ?
H21H C214 H21I 106.9 . . ?
H21H C214 H21F 145.1 . . ?
H21H C214 H21G 54.4 . . ?
H21I C214 H21F 71.8 . . ?
H21I C214 H21G 145.6 . . ?
H21F C214 H21G 106.3 . . ?
C15C C214 O204 119.9(10) . . ?
C15C C214 H21H 107.4 . . ?
C15C C214 H21I 107.4 . . ?
C15C C214 H21F 45.2 . . ?
C15C C214 H21G 61.2 . . ?
C15D C214 O204 124.9(14) . . ?
C15D C214 H21H 61.2 . . ?
C15D C214 H21I 46.1 . . ?
C15D C214 H21F 106.1 . . ?
C15D C214 H21G 106.1 . . ?
C15D C214 C15C 114.6(14) . . ?
C214 C15C H15G 109.5 . . ?
C214 C15C H15H 109.5 . . ?
C214 C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C214 C15D H15J 109.5 . . ?
C214 C15D H15K 109.5 . . ?
C214 C15D H15L 109.5 . . ?
H15J C15D H15K 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
O205 C216 H21J 109.5 . . ?
O205 C216 H21K 109.5 . . ?
O205 C216 H21L 109.5 . . ?
H21J C216 H21K 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 C1 F11 -61.1(5) . . . . ?
O11 S1 C1 F12 -179.8(4) . . . . ?
O11 S1 C1 F13 60.8(5) . . . . ?
O12 S1 C1 F11 178.3(4) . . . . ?
O12 S1 C1 F12 59.6(4) . . . . ?
O12 S1 C1 F13 -59.8(5) . . . . ?
O13 S1 C1 F11 57.4(5) . . . . ?
O13 S1 C1 F12 -61.2(4) . . . . ?
O13 S1 C1 F13 179.3(4) . . . . ?
O21 S2 C2 F21 53.5(5) . . . . ?
O21 S2 C2 F22 172.1(4) . . . . ?
O21 S2 C2 F23 -66.6(6) . . . . ?
O22 S2 C2 F21 170.9(5) . . . . ?
O22 S2 C2 F22 -70.5(5) . . . . ?
O22 S2 C2 F23 50.8(7) . . . . ?
O23 S2 C2 F21 -68.2(5) . . . . ?
O23 S2 C2 F22 50.3(5) . . . . ?
O23 S2 C2 F23 171.6(6) . . . . ?
O31 S3A O32A S3B -57.0(10) . . . . ?
O31 S3A O32A O32B -66.7(17) . . . . ?
O31 S3A O32A O33B 117(2) . . . . ?
O31 S3A O33A S3B 152(4) . . . . ?
O31 S3A O33A O33B -120(2) . . . . ?
O31 S3A O33A F31B 92.8(8) . . . . ?
O31 S3A C3A F31A -57.6(9) . . . . ?
O31 S3A C3A F32A -171.8(8) . . . . ?
O31 S3A C3A F33A 62.6(8) . . . . ?
O31 S3A C3A S3B 73.5(9) . . . . ?
O31 S3A C3A C3B -117(2) . . . . ?
O31 S3A C3A F31B -104.5(6) . . . . ?
O31 S3A C3A F32B 158.7(14) . . . . ?
O31 S3A C3A F33B -25.7(13) . . . . ?
O31 S3A S3B O32A 129.7(7) . . . . ?
O31 S3A S3B O33A -154(3) . . . . ?
O31 S3A S3B C3A -106.7(5) . . . . ?
O31 S3A S3B O32B 147(3) . . . . ?
O31 S3A S3B O33B 124(2) . . . . ?
O31 S3A S3B C3B -109.9(6) . . . . ?
O31 S3A O33B O32A -98(2) . . . . ?
O31 S3A O33B O33A 104.1(13) . . . . ?
O31 S3A O33B S3B -92.7(17) . . . . ?
O31 S3A C3B C3A 67(2) . . . . ?
O31 S3A C3B F31A -20.6(12) . . . . ?
O31 S3A C3B F32A 160.3(11) . . . . ?
O31 S3A C3B F33A 66.7(7) . . . . ?
O31 S3A C3B S3B 76.9(9) . . . . ?
O31 S3A C3B F31B -96.1(10) . . . . ?
O31 S3A C3B F32B 128.1(14) . . . . ?
O31 S3A C3B F33B 16.0(13) . . . . ?
O31 S3B O32B S3A 139(4) . . . . ?
O31 S3B O32B O32A 117.8(14) . . . . ?
O31 S3B O33B S3A 57.0(19) . . . . ?
O31 S3B O33B O32A -129.7(13) . . . . ?
O31 S3B O33B O33A 72.3(18) . . . . ?
O31 S3B C3B S3A -73.6(9) . . . . ?
O31 S3B C3B C3A 95(2) . . . . ?
O31 S3B C3B F31A 17.4(14) . . . . ?
O31 S3B C3B F32A -178.3(11) . . . . ?
O31 S3B C3B F33A 95.7(8) . . . . ?
O31 S3B C3B F31B -66.5(12) . . . . ?
O31 S3B C3B F32B 153.5(13) . . . . ?
O31 S3B C3B F33B 51.2(13) . . . . ?
S3A O31 S3B O32A -91.9(14) . . . . ?
S3A O31 S3B O33A 4.8(6) . . . . ?
S3A O31 S3B C3A 90.9(9) . . . . ?
S3A O31 S3B O32B -161(2) . . . . ?
S3A O31 S3B O33B -38.8(14) . . . . ?
S3A O31 S3B C3B 73.1(9) . . . . ?
S3A O32A S3B O31 82.2(13) . . . . ?
S3A O32A S3B O33A -10.9(7) . . . . ?
S3A O32A S3B C3A -100.9(12) . . . . ?
S3A O32A S3B O32B -170(2) . . . . ?
S3A O32A S3B O33B 5(2) . . . . ?
S3A O32A S3B C3B -80.8(11) . . . . ?
S3A O32A O32B S3B 3.9(8) . . . . ?
S3A O32A O33B O33A 29(3) . . . . ?
S3A O32A O33B S3B -2.4(11) . . . . ?
S3A O33A O33B O32A -30(3) . . . . ?
S3A O33A O33B S3B -5.8(4) . . . . ?
S3A O33A F31B C3A 14.7(8) . . . . ?
S3A O33A F31B F31A -20.0(13) . . . . ?
S3A O33A F31B C3B 20.1(11) . . . . ?
S3A C3A F31A C3B -66.1(16) . . . . ?
S3A C3A F31A F31B -53.9(8) . . . . ?
S3A C3A F31A F33B 128.1(19) . . . . ?
S3A C3A F32A C3B 64.2(14) . . . . ?
S3A C3A F32A F32B -116(3) . . . . ?
S3A C3A F33A C3B 179(100) . . . . ?
S3A C3A F33A F33B -123.5(12) . . . . ?
S3A C3A S3B O31 -79.0(10) . . . . ?
S3A C3A S3B O32A 103.5(14) . . . . ?
S3A C3A S3B O33A 8.2(8) . . . . ?
S3A C3A S3B O32B 152.2(19) . . . . ?
S3A C3A S3B O33B 41(2) . . . . ?
S3A C3A S3B C3B 11(2) . . . . ?
S3A C3A C3B F31A 116.2(11) . . . . ?
S3A C3A C3B F32A -116.9(11) . . . . ?
S3A C3A C3B F33A -179(100) . . . . ?
S3A C3A C3B S3B -3.2(7) . . . . ?
S3A C3A C3B F31B 66(5) . . . . ?
S3A C3A C3B F32B -117.0(13) . . . . ?
S3A C3A C3B F33B 124.0(11) . . . . ?
S3A C3A F31B O33A -11.6(6) . . . . ?
S3A C3A F31B F31A 125.5(9) . . . . ?
S3A C3A F31B C3B -111(6) . . . . ?
S3A C3A F32B F32A 75(3) . . . . ?
S3A C3A F32B C3B 75.1(14) . . . . ?
S3A C3A F33B F31A -67(2) . . . . ?
S3A C3A F33B F33A 103.5(11) . . . . ?
S3A C3A F33B C3B -79.7(18) . . . . ?
S3A S3B O32B O32A -21(4) . . . . ?
S3A S3B O33B O32A 173(3) . . . . ?
S3A S3B O33B O33A 15.3(10) . . . . ?
S3A S3B C3B C3A 169(2) . . . . ?
S3A S3B C3B F31A 91.0(14) . . . . ?
S3A S3B C3B F32A -104.7(14) . . . . ?
S3A S3B C3B F33A 169.3(11) . . . . ?
S3A S3B C3B F31B 7.1(13) . . . . ?
S3A S3B C3B F32B -132.9(16) . . . . ?
S3A S3B C3B F33B 124.8(14) . . . . ?
S3A C3B F31B O33A -15.3(8) . . . . ?
S3A C3B F31B C3A 66(5) . . . . ?
S3A C3B F31B F31A 117.7(11) . . . . ?
S3A C3B F32B C3A -74.8(14) . . . . ?
S3A C3B F32B F32A 105(2) . . . . ?
S3A C3B F33B C3A 66.9(15) . . . . ?
S3A C3B F33B F31A -99(2) . . . . ?
S3A C3B F33B F33A 69.6(10) . . . . ?
O32A S3A O33A S3B -68(4) . . . . ?
O32A S3A O33A O33B 20(2) . . . . ?
O32A S3A O33A F31B -127.0(7) . . . . ?
O32A S3A C3A F31A -178.1(8) . . . . ?
O32A S3A C3A F32A 67.7(9) . . . . ?
O32A S3A C3A F33A -57.9(8) . . . . ?
O32A S3A C3A S3B -47.0(9) . . . . ?
O32A S3A C3A C3B 122(2) . . . . ?
O32A S3A C3A F31B 135.0(7) . . . . ?
O32A S3A C3A F32B 38.2(15) . . . . ?
O32A S3A C3A F33B -146.2(13) . . . . ?
O32A S3A S3B O31 -129.7(7) . . . . ?
O32A S3A S3B O33A 76(4) . . . . ?
O32A S3A S3B C3A 123.6(8) . . . . ?
O32A S3A S3B O32B 17(3) . . . . ?
O32A S3A S3B O33B -5(2) . . . . ?
O32A S3A S3B C3B 120.4(8) . . . . ?
O32A S3A O33B O33A -158(2) . . . . ?
O32A S3A O33B S3B 6(3) . . . . ?
O32A S3A C3B C3A -63(2) . . . . ?
O32A S3A C3B F31A -150.2(10) . . . . ?
O32A S3A C3B F32A 30.7(14) . . . . ?
O32A S3A C3B F33A -62.9(8) . . . . ?
O32A S3A C3B S3B -52.7(9) . . . . ?
O32A S3A C3B F31B 134.3(9) . . . . ?
O32A S3A C3B F32B -1.5(16) . . . . ?
O32A S3A C3B F33B -113.6(12) . . . . ?
O32A S3B O32B S3A 21(4) . . . . ?
O32A S3B O33B S3A -173(3) . . . . ?
O32A S3B O33B O33A -158(3) . . . . ?
O32A S3B C3B S3A 93.0(12) . . . . ?
O32A S3B C3B C3A -98(2) . . . . ?
O32A S3B C3B F31A -176.0(12) . . . . ?
O32A S3B C3B F32A -11.7(16) . . . . ?
O32A S3B C3B F33A -97.7(10) . . . . ?
O32A S3B C3B F31B 100.1(13) . . . . ?
O32A S3B C3B F32B -39.9(17) . . . . ?
O32A S3B C3B F33B -142.2(12) . . . . ?
O33A S3A O32A S3B 163.1(11) . . . . ?
O33A S3A O32A O32B 153.5(18) . . . . ?
O33A S3A O32A O33B -23(2) . . . . ?
O33A S3A C3A F31A 60.5(9) . . . . ?
O33A S3A C3A F32A -53.7(9) . . . . ?
O33A S3A C3A F33A -179.3(8) . . . . ?
O33A S3A C3A S3B -168.4(11) . . . . ?
O33A S3A C3A C3B 1(2) . . . . ?
O33A S3A C3A F31B 13.6(7) . . . . ?
O33A S3A C3A F32B -83.3(15) . . . . ?
O33A S3A C3A F33B 92.3(13) . . . . ?
O33A S3A S3B O31 154(3) . . . . ?
O33A S3A S3B O32A -76(4) . . . . ?
O33A S3A S3B C3A 48(4) . . . . ?
O33A S3A S3B O32B -59(5) . . . . ?
O33A S3A S3B O33B -81(4) . . . . ?
O33A S3A S3B C3B 45(4) . . . . ?
O33A S3A O33B O32A 158(2) . . . . ?
O33A S3A O33B S3B 163.2(11) . . . . ?
O33A S3A C3B C3A -179(2) . . . . ?
O33A S3A C3B F31A 93.3(12) . . . . ?
O33A S3A C3B F32A -85.8(12) . . . . ?
O33A S3A C3B F33A -179.3(8) . . . . ?
O33A S3A C3B S3B -169.1(10) . . . . ?
O33A S3A C3B F31B 17.9(10) . . . . ?
O33A S3A C3B F32B -118.0(15) . . . . ?
O33A S3A C3B F33B 130.0(13) . . . . ?
O33A S3B O32B S3A -16.4(18) . . . . ?
O33A S3B O32B O32A -37(3) . . . . ?
O33A S3B O33B S3A -15.3(10) . . . . ?
O33A S3B O33B O32A 158(3) . . . . ?
O33A S3B C3B S3A 8.3(8) . . . . ?
O33A S3B C3B C3A 177(2) . . . . ?
O33A S3B C3B F31A 99.3(12) . . . . ?
O33A S3B C3B F32A -96.4(12) . . . . ?
O33A S3B C3B F33A 177.6(8) . . . . ?
O33A S3B C3B F31B 15.5(10) . . . . ?
O33A S3B C3B F32B -124.5(14) . . . . ?
O33A S3B C3B F33B 133.1(12) . . . . ?
C3A S3A O32A S3B 53.3(10) . . . . ?
C3A S3A O32A O32B 43.6(18) . . . . ?
C3A S3A O32A O33B -133(2) . . . . ?
C3A S3A O33A S3B 45(4) . . . . ?
C3A S3A O33A O33B 132(2) . . . . ?
C3A S3A O33A F31B -14.9(8) . . . . ?
C3A S3A S3B O31 106.7(5) . . . . ?
C3A S3A S3B O32A -123.6(8) . . . . ?
C3A S3A S3B O33A -48(4) . . . . ?
C3A S3A S3B O32B -107(3) . . . . ?
C3A S3A S3B O33B -129(2) . . . . ?
C3A S3A S3B C3B -3.2(7) . . . . ?
C3A S3A O33B O32A 76(2) . . . . ?
C3A S3A O33B O33A -82(2) . . . . ?
C3A S3A O33B S3B 81(2) . . . . ?
C3A S3A C3B F31A -87(2) . . . . ?
C3A S3A C3B F32A 94(2) . . . . ?
C3A S3A C3B F33A 0.1(16) . . . . ?
C3A S3A C3B S3B 10(2) . . . . ?
C3A S3A C3B F31B -163(3) . . . . ?
C3A S3A C3B F32B 61.4(19) . . . . ?
C3A S3A C3B F33B -50.6(18) . . . . ?
C3A F31A C3B S3A 85.9(16) . . . . ?
C3A F31A C3B F32A -95(2) . . . . ?
C3A F31A C3B F33A -2.4(13) . . . . ?
C3A F31A C3B S3B 66.8(14) . . . . ?
C3A F31A C3B F31B 165.2(19) . . . . ?
C3A F31A C3B F32B -59.6(19) . . . . ?
C3A F31A C3B F33B -12(2) . . . . ?
C3A F31A F31B O33A 54.5(13) . . . . ?
C3A F31A F31B C3B -6.2(8) . . . . ?
C3A F31A F33B F33A -14(3) . . . . ?
C3A F31A F33B C3B 5.8(11) . . . . ?
C3A F32A C3B S3A -88.7(15) . . . . ?
C3A F32A C3B F31A 92(2) . . . . ?
C3A F32A C3B F33A 2.4(12) . . . . ?
C3A F32A C3B S3B -70.2(13) . . . . ?
C3A F32A C3B F31B 179(2) . . . . ?
C3A F32A C3B F32B 0(3) . . . . ?
C3A F32A C3B F33B 55.2(17) . . . . ?
C3A F32A F32B C3B -0.1(13) . . . . ?
C3A F33A C3B S3A -1(36) . . . . ?
C3A F33A C3B F31A 115(37) . . . . ?
C3A F33A C3B F32A -118(37) . . . . ?
C3A F33A C3B S3B -4(36) . . . . ?
C3A F33A C3B F31B 72(36) . . . . ?
C3A F33A C3B F32B -117(37) . . . . ?
C3A F33A C3B F33B 121(37) . . . . ?
C3A F33A F33B F31A 17(3) . . . . ?
C3A F33A F33B C3B -1.3(8) . . . . ?
C3A S3B O32B S3A -107(3) . . . . ?
C3A S3B O32B O32A -127.7(12) . . . . ?
C3A S3B O33B S3A -64(2) . . . . ?
C3A S3B O33B O32A 109.0(13) . . . . ?
C3A S3B O33B O33A -49(3) . . . . ?
C3A S3B C3B S3A -169(2) . . . . ?
C3A S3B C3B F31A -78(2) . . . . ?
C3A S3B C3B F32A 86(2) . . . . ?
C3A S3B C3B F33A 0.2(17) . . . . ?
C3A S3B C3B F31B -162(3) . . . . ?
C3A S3B C3B F32B 58.1(19) . . . . ?
C3A S3B C3B F33B -44.3(18) . . . . ?
C3A C3B F31B O33A -81(6) . . . . ?
C3A C3B F31B F31A 52(6) . . . . ?
C3A C3B F32B F32A 180(3) . . . . ?
C3A C3B F33B F31A -165(3) . . . . ?
C3A C3B F33B F33A 2.7(16) . . . . ?
F31A C3A F32A C3B -50.3(18) . . . . ?
F31A C3A F32A F32B 130(3) . . . . ?
F31A C3A F33A C3B -64(37) . . . . ?
F31A C3A F33A F33B -5.8(11) . . . . ?
F31A C3A S3B O31 -24.5(13) . . . . ?
F31A C3A S3B S3A 54.5(13) . . . . ?
F31A C3A S3B O32A 158.0(11) . . . . ?
F31A C3A S3B O33A 62.8(10) . . . . ?
F31A C3A S3B O32B -153.2(18) . . . . ?
F31A C3A S3B O33B 96(2) . . . . ?
F31A C3A S3B C3B 65(2) . . . . ?
F31A C3A C3B S3A -116.2(11) . . . . ?
F31A C3A C3B F32A 126.9(14) . . . . ?
F31A C3A C3B F33A 65(37) . . . . ?
F31A C3A C3B S3B -119.4(10) . . . . ?
F31A C3A C3B F31B -51(5) . . . . ?
F31A C3A C3B F32B 126.8(17) . . . . ?
F31A C3A C3B F33B 7.8(15) . . . . ?
F31A C3A F31B O33A -137.0(11) . . . . ?
F31A C3A F31B C3B 124(6) . . . . ?
F31A C3A F32B F32A -62(3) . . . . ?
F31A C3A F32B C3B -62(2) . . . . ?
F31A C3A F33B F33A 170.0(19) . . . . ?
F31A C3A F33B C3B -13(3) . . . . ?
F31A C3B F31B O33A -133.1(12) . . . . ?
F31A C3B F31B C3A -52(6) . . . . ?
F31A C3B F32B C3A 72(2) . . . . ?
F31A C3B F32B F32A -109(3) . . . . ?
F31A C3B F33B C3A 165(3) . . . . ?
F31A C3B F33B F33A 168(2) . . . . ?
F32A C3A F31A C3B 47.2(17) . . . . ?
F32A C3A F31A F31B 59.4(10) . . . . ?
F32A C3A F31A F33B -119(2) . . . . ?
F32A C3A F33A C3B 60(36) . . . . ?
F32A C3A F33A F33B 117.9(14) . . . . ?
F32A C3A S3B O31 -149.8(9) . . . . ?
F32A C3A S3B S3A -70.8(12) . . . . ?
F32A C3A S3B O32A 32.7(14) . . . . ?
F32A C3A S3B O33A -62.5(9) . . . . ?
F32A C3A S3B O32B 81.5(18) . . . . ?
F32A C3A S3B O33B -29(2) . . . . ?
F32A C3A S3B C3B -60.1(19) . . . . ?
F32A C3A C3B S3A 116.9(11) . . . . ?
F32A C3A C3B F31A -126.9(14) . . . . ?
F32A C3A C3B F33A -62(37) . . . . ?
F32A C3A C3B S3B 113.7(9) . . . . ?
F32A C3A C3B F31B -178(6) . . . . ?
F32A C3A C3B F32B -0.1(16) . . . . ?
F32A C3A C3B F33B -119.1(15) . . . . ?
F32A C3A F31B O33A 101.5(9) . . . . ?
F32A C3A F31B F31A -121.5(10) . . . . ?
F32A C3A F31B C3B 2(6) . . . . ?
F32A C3A F32B C3B 0(3) . . . . ?
F32A C3A F33B F31A 75(2) . . . . ?
F32A C3A F33B F33A -114.7(14) . . . . ?
F32A C3A F33B C3B 62.0(18) . . . . ?
F32A C3B F31B O33A 101.4(12) . . . . ?
F32A C3B F31B C3A -177(6) . . . . ?
F32A C3B F31B F31A -125.5(14) . . . . ?
F32A C3B F32B C3A -180(3) . . . . ?
F32A C3B F33B C3A -77(2) . . . . ?
F32A C3B F33B F31A 117(2) . . . . ?
F32A C3B F33B F33A -74.7(14) . . . . ?
F33A C3A F31A C3B 176.3(19) . . . . ?
F33A C3A F31A F31B -171.5(11) . . . . ?
F33A C3A F31A F33B 11(2) . . . . ?
F33A C3A F32A C3B -176.3(19) . . . . ?
F33A C3A F32A F32B 4(3) . . . . ?
F33A C3A S3B O31 90.6(9) . . . . ?
F33A C3A S3B S3A 169.6(11) . . . . ?
F33A C3A S3B O32A -86.9(11) . . . . ?
F33A C3A S3B O33A 177.8(7) . . . . ?
F33A C3A S3B O32B -38.2(17) . . . . ?
F33A C3A S3B O33B -149(2) . . . . ?
F33A C3A S3B C3B -180(2) . . . . ?
F33A C3A F31B O33A -97(5) . . . . ?
F33A C3A F31B F31A 40(5) . . . . ?
F33A C3A F31B C3B 164(7) . . . . ?
F33A C3A F32B F32A -177(3) . . . . ?
F33A C3A F32B C3B -176.7(17) . . . . ?
F33A C3A F33B F31A -170.0(19) . . . . ?
F33A C3A F33B C3B 176.8(19) . . . . ?
F33A C3B F31B O33A -89(4) . . . . ?
F33A C3B F31B C3A -8(4) . . . . ?
F33A C3B F31B F31A 44(4) . . . . ?
F33A C3B F32B C3A 2.6(13) . . . . ?
F33A C3B F32B F32A -178(3) . . . . ?
F33A C3B F33B C3A -2.7(16) . . . . ?
F33A C3B F33B F31A -168(2) . . . . ?
S3B O31 S3A O32A 46.6(8) . . . . ?
S3B O31 S3A O33A -172.7(10) . . . . ?
S3B O31 S3A C3A -65.6(8) . . . . ?
S3B O31 S3A O32B 11.4(12) . . . . ?
S3B O31 S3A O33B 110(2) . . . . ?
S3B O31 S3A C3B -81.4(9) . . . . ?
S3B S3A O32A O32B -9.6(19) . . . . ?
S3B S3A O32A O33B 174(3) . . . . ?
S3B S3A O33A O33B 88(4) . . . . ?
S3B S3A O33A F31B -59(4) . . . . ?
S3B S3A C3A F31A -131.1(12) . . . . ?
S3B S3A C3A F32A 114.7(12) . . . . ?
S3B S3A C3A F33A -10.9(11) . . . . ?
S3B S3A C3A C3B 169(2) . . . . ?
S3B S3A C3A F31B -178.0(11) . . . . ?
S3B S3A C3A F32B 85.1(17) . . . . ?
S3B S3A C3A F33B -99.3(16) . . . . ?
S3B S3A O33B O32A -6(3) . . . . ?
S3B S3A O33B O33A -163.2(11) . . . . ?
S3B S3A C3B C3A -10(2) . . . . ?
S3B S3A C3B F31A -97.6(14) . . . . ?
S3B S3A C3B F32A 83.4(14) . . . . ?
S3B S3A C3B F33A -10.2(10) . . . . ?
S3B S3A C3B F31B -173.0(13) . . . . ?
S3B S3A C3B F32B 51.2(16) . . . . ?
S3B S3A C3B F33B -60.9(14) . . . . ?
S3B O32A O32B S3A -3.9(8) . . . . ?
S3B O32A O33B S3A 2.4(11) . . . . ?
S3B O32A O33B O33A 31(4) . . . . ?
S3B O33A O33B S3A 5.8(4) . . . . ?
S3B O33A O33B O32A -24(3) . . . . ?
S3B O33A F31B C3A 11.0(7) . . . . ?
S3B O33A F31B F31A -23.7(12) . . . . ?
S3B O33A F31B C3B 16.4(10) . . . . ?
S3B C3A F31A C3B -80.5(16) . . . . ?
S3B C3A F31A F31B -68.3(10) . . . . ?
S3B C3A F31A F33B 114(2) . . . . ?
S3B C3A F32A C3B 80.8(14) . . . . ?
S3B C3A F32A F32B -99(3) . . . . ?
S3B C3A F33A C3B 176(100) . . . . ?
S3B C3A F33A F33B -126.6(11) . . . . ?
S3B C3A C3B S3A 3.2(7) . . . . ?
S3B C3A C3B F31A 119.4(10) . . . . ?
S3B C3A C3B F32A -113.7(9) . . . . ?
S3B C3A C3B F33A -176(100) . . . . ?
S3B C3A C3B F31B 69(6) . . . . ?
S3B C3A C3B F32B -113.8(14) . . . . ?
S3B C3A C3B F33B 127.2(13) . . . . ?
S3B C3A F31B O33A -12.1(8) . . . . ?
S3B C3A F31B F31A 124.9(9) . . . . ?
S3B C3A F31B C3B -111(6) . . . . ?
S3B C3A F32B F32A 93(2) . . . . ?
S3B C3A F32B C3B 93.5(14) . . . . ?
S3B C3A F33B F31A -87(2) . . . . ?
S3B C3A F33B F33A 82.7(12) . . . . ?
S3B C3A F33B C3B -101(2) . . . . ?
S3B C3B F31B O33A -17.4(11) . . . . ?
S3B C3B F31B C3A 64(5) . . . . ?
S3B C3B F31B F31A 115.6(13) . . . . ?
S3B C3B F32B C3A -61.3(13) . . . . ?
S3B C3B F32B F32A 118(2) . . . . ?
S3B C3B F33B C3A 51.4(15) . . . . ?
S3B C3B F33B F31A -114.1(19) . . . . ?
S3B C3B F33B F33A 54.1(9) . . . . ?
O32B S3A O32A S3B 9.6(19) . . . . ?
O32B S3A O32A O33B -176(3) . . . . ?
O32B S3A O33A S3B -36(4) . . . . ?
O32B S3A O33A O33B 52(3) . . . . ?
O32B S3A O33A F31B -95(2) . . . . ?
O32B S3A C3A F31A -151.8(14) . . . . ?
O32B S3A C3A F32A 94.0(14) . . . . ?
O32B S3A C3A F33A -31.6(13) . . . . ?
O32B S3A C3A S3B -20.7(14) . . . . ?
O32B S3A C3A C3B 148(2) . . . . ?
O32B S3A C3A F31B 161.3(13) . . . . ?
O32B S3A C3A F32B 64.5(18) . . . . ?
O32B S3A C3A F33B -119.9(17) . . . . ?
O32B S3A S3B O31 -147(3) . . . . ?
O32B S3A S3B O32A -17(3) . . . . ?
O32B S3A S3B O33A 59(5) . . . . ?
O32B S3A S3B C3A 107(3) . . . . ?
O32B S3A S3B O33B -22(4) . . . . ?
O32B S3A S3B C3B 104(3) . . . . ?
O32B S3A O33B O32A 2.2(19) . . . . ?
O32B S3A O33B O33A -155.4(14) . . . . ?
O32B S3A O33B S3B 7.8(15) . . . . ?
O32B S3A C3B C3A -31(2) . . . . ?
O32B S3A C3B F31A -117.9(16) . . . . ?
O32B S3A C3B F32A 63.0(16) . . . . ?
O32B S3A C3B F33A -30.6(12) . . . . ?
O32B S3A C3B S3B -20.4(13) . . . . ?
O32B S3A C3B F31B 166.6(14) . . . . ?
O32B S3A C3B F32B 30.8(18) . . . . ?
O32B S3A C3B F33B -81.2(16) . . . . ?
O32B O32A S3B O31 -108(2) . . . . ?
O32B O32A S3B S3A 170(2) . . . . ?
O32B O32A S3B O33A 159.0(18) . . . . ?
O32B O32A S3B C3A 69.0(19) . . . . ?
O32B O32A S3B O33B 175(3) . . . . ?
O32B O32A S3B C3B 89.1(19) . . . . ?
O32B O32A O33B S3A -6(6) . . . . ?
O32B O32A O33B O33A 22(8) . . . . ?
O32B O32A O33B S3B -9(5) . . . . ?
O32B S3B O33B S3A -169(2) . . . . ?
O32B S3B O33B O32A 4(2) . . . . ?
O32B S3B O33B O33A -154(2) . . . . ?
O32B S3B C3B S3A 150.4(19) . . . . ?
O32B S3B C3B C3A -41(3) . . . . ?
O32B S3B C3B F31A -118.6(19) . . . . ?
O32B S3B C3B F32A 46(2) . . . . ?
O32B S3B C3B F33A -40.3(17) . . . . ?
O32B S3B C3B F31B 157.5(18) . . . . ?
O32B S3B C3B F32B 18(2) . . . . ?
O32B S3B C3B F33B -84.8(19) . . . . ?
O33B S3A O32A S3B -174(3) . . . . ?
O33B S3A O32A O32B 176(3) . . . . ?
O33B S3A O33A S3B -88(4) . . . . ?
O33B S3A O33A F31B -147(2) . . . . ?
O33B S3A C3A F31A 127(2) . . . . ?
O33B S3A C3A F32A 13(2) . . . . ?
O33B S3A C3A F33A -113(2) . . . . ?
O33B S3A C3A S3B -102(2) . . . . ?
O33B S3A C3A C3B 67(3) . . . . ?
O33B S3A C3A F31B 80(2) . . . . ?
O33B S3A C3A F32B -17(3) . . . . ?
O33B S3A C3A F33B 159(3) . . . . ?
O33B S3A S3B O31 -124(2) . . . . ?
O33B S3A S3B O32A 5(2) . . . . ?
O33B S3A S3B O33A 81(4) . . . . ?
O33B S3A S3B C3A 129(2) . . . . ?
O33B S3A S3B O32B 22(4) . . . . ?
O33B S3A S3B C3B 126(2) . . . . ?
O33B S3A C3B C3A -125(3) . . . . ?
O33B S3A C3B F31A 148(2) . . . . ?
O33B S3A C3B F32A -31(3) . . . . ?
O33B S3A C3B F33A -125(2) . . . . ?
O33B S3A C3B S3B -114(2) . . . . ?
O33B S3A C3B F31B 73(2) . . . . ?
O33B S3A C3B F32B -63(3) . . . . ?
O33B S3A C3B F33B -175(2) . . . . ?
O33B O32A S3B O31 77(2) . . . . ?
O33B O32A S3B S3A -5(2) . . . . ?
O33B O32A S3B O33A -16(2) . . . . ?
O33B O32A S3B C3A -106(2) . . . . ?
O33B O32A S3B O32B -175(3) . . . . ?
O33B O32A S3B C3B -86(2) . . . . ?
O33B O32A O32B S3A 5(4) . . . . ?
O33B O32A O32B S3B 9(5) . . . . ?
O33B O33A F31B C3A -18(2) . . . . ?
O33B O33A F31B F31A -52(3) . . . . ?
O33B O33A F31B C3B -12(3) . . . . ?
O33B S3B O32B S3A 17(3) . . . . ?
O33B S3B O32B O32A -4(2) . . . . ?
O33B S3B C3B S3A 38.0(19) . . . . ?
O33B S3B C3B C3A -153(3) . . . . ?
O33B S3B C3B F31A 129(2) . . . . ?
O33B S3B C3B F32A -67(2) . . . . ?
O33B S3B C3B F33A -152.7(18) . . . . ?
O33B S3B C3B F31B 45(2) . . . . ?
O33B S3B C3B F32B -95(2) . . . . ?
O33B S3B C3B F33B 163(2) . . . . ?
C3B S3A O32A S3B 68.8(10) . . . . ?
C3B S3A O32A O32B 59.2(18) . . . . ?
C3B S3A O32A O33B -117(2) . . . . ?
C3B S3A O33A S3B 45(4) . . . . ?
C3B S3A O33A O33B 133(2) . . . . ?
C3B S3A O33A F31B -14.7(8) . . . . ?
C3B S3A C3A F31A 60(2) . . . . ?
C3B S3A C3A F32A -54.3(19) . . . . ?
C3B S3A C3A F33A -180(2) . . . . ?
C3B S3A C3A S3B -169(2) . . . . ?
C3B S3A C3A F31B 13.0(19) . . . . ?
C3B S3A C3A F32B -84(2) . . . . ?
C3B S3A C3A F33B 92(2) . . . . ?
C3B S3A S3B O31 109.9(6) . . . . ?
C3B S3A S3B O32A -120.4(8) . . . . ?
C3B S3A S3B O33A -45(4) . . . . ?
C3B S3A S3B C3A 3.2(7) . . . . ?
C3B S3A S3B O32B -104(3) . . . . ?
C3B S3A S3B O33B -126(2) . . . . ?
C3B S3A O33B O32A 95.0(17) . . . . ?
C3B S3A O33B O33A -63(2) . . . . ?
C3B S3A O33B S3B 101(2) . . . . ?
C3B C3A F31A F31B 12.2(16) . . . . ?
C3B C3A F31A F33B -166(3) . . . . ?
C3B C3A F32A F32B 180(3) . . . . ?
C3B C3A S3B O31 -90(2) . . . . ?
C3B C3A S3B S3A -11(2) . . . . ?
C3B C3A S3B O32A 93(2) . . . . ?
C3B C3A S3B O33A -2(2) . . . . ?
C3B C3A S3B O32B 142(2) . . . . ?
C3B C3A S3B O33B 31(3) . . . . ?
C3B C3A F31B O33A 99(6) . . . . ?
C3B C3A F31B F31A -124(6) . . . . ?
C3B C3A F32B F32A 0(3) . . . . ?
C3B C3A F33B F31A 13(3) . . . . ?
C3B C3A F33B F33A -176.8(19) . . . . ?
C3B F31A F31B O33A 60.7(15) . . . . ?
C3B F31A F31B C3A 6.2(8) . . . . ?
C3B F31A F33B C3A -5.8(11) . . . . ?
C3B F31A F33B F33A -20(4) . . . . ?
C3B F32A F32B C3A 0.1(13) . . . . ?
C3B F33A F33B C3A 1.3(8) . . . . ?
C3B F33A F33B F31A 18(3) . . . . ?
C3B S3B O32B S3A -96(3) . . . . ?
C3B S3B O32B O32A -116.7(12) . . . . ?
C3B S3B O33B S3A -55(2) . . . . ?
C3B S3B O33B O32A 118.0(13) . . . . ?
C3B S3B O33B O33A -40(2) . . . . ?
F31B O33A O33B S3A 45(3) . . . . ?
F31B O33A O33B O32A 15(6) . . . . ?
F31B O33A O33B S3B 40(3) . . . . ?
F31B C3A F31A C3B -12.2(16) . . . . ?
F31B C3A F31A F33B -178(2) . . . . ?
F31B C3A F32A C3B -0.6(15) . . . . ?
F31B C3A F32A F32B 179(3) . . . . ?
F31B C3A F33A C3B -100(37) . . . . ?
F31B C3A F33A F33B -42(5) . . . . ?
F31B C3A S3B O31 -77.1(9) . . . . ?
F31B C3A S3B S3A 1.9(11) . . . . ?
F31B C3A S3B O32A 105.4(11) . . . . ?
F31B C3A S3B O33A 10.1(7) . . . . ?
F31B C3A S3B O32B 154.1(16) . . . . ?
F31B C3A S3B O33B 43(2) . . . . ?
F31B C3A S3B C3B 12.6(19) . . . . ?
F31B C3A C3B S3A -66(5) . . . . ?
F31B C3A C3B F31A 51(5) . . . . ?
F31B C3A C3B F32A 178(6) . . . . ?
F31B C3A C3B F33A 116(34) . . . . ?
F31B C3A C3B S3B -69(6) . . . . ?
F31B C3A C3B F32B 177(6) . . . . ?
F31B C3A C3B F33B 58(6) . . . . ?
F31B C3A F32B F32A -1(3) . . . . ?
F31B C3A F32B C3B -0.6(14) . . . . ?
F31B C3A F33B F31A 1.7(19) . . . . ?
F31B C3A F33B F33A 171.7(10) . . . . ?
F31B C3A F33B C3B -11.5(16) . . . . ?
F31B F31A C3B S3A -79.3(11) . . . . ?
F31B F31A C3B C3A -165.2(19) . . . . ?
F31B F31A C3B F32A 99.7(18) . . . . ?
F31B F31A C3B F33A -167.6(12) . . . . ?
F31B F31A C3B S3B -98.3(13) . . . . ?
F31B F31A C3B F32B 135(2) . . . . ?
F31B F31A C3B F33B -177.3(19) . . . . ?
F31B F31A F33B C3A -3(3) . . . . ?
F31B F31A F33B F33A -17(5) . . . . ?
F31B F31A F33B C3B 3(2) . . . . ?
F31B C3B F32B C3A 179(3) . . . . ?
F31B C3B F32B F32A -1(4) . . . . ?
F31B C3B F33B C3A 163(2) . . . . ?
F31B C3B F33B F31A -3(2) . . . . ?
F31B C3B F33B F33A 165.3(13) . . . . ?
F32B C3A F31A C3B 74(2) . . . . ?
F32B C3A F31A F31B 86.5(18) . . . . ?
F32B C3A F31A F33B -92(3) . . . . ?
F32B C3A F32A C3B -180(3) . . . . ?
F32B C3A F33A C3B 62(36) . . . . ?
F32B C3A F33A F33B 119.7(16) . . . . ?
F32B C3A S3B O31 178.2(14) . . . . ?
F32B C3A S3B S3A -102.7(17) . . . . ?
F32B C3A S3B O32A 0.7(19) . . . . ?
F32B C3A S3B O33A -94.5(15) . . . . ?
F32B C3A S3B O32B 50(2) . . . . ?
F32B C3A S3B O33B -61(2) . . . . ?
F32B C3A S3B C3B -92(2) . . . . ?
F32B C3A C3B S3A 117.0(13) . . . . ?
F32B C3A C3B F31A -126.8(17) . . . . ?
F32B C3A C3B F32A 0.1(16) . . . . ?
F32B C3A C3B F33A -62(36) . . . . ?
F32B C3A C3B S3B 113.8(14) . . . . ?
F32B C3A C3B F31B -177(6) . . . . ?
F32B C3A C3B F33B -119.0(17) . . . . ?
F32B C3A F31B O33A 101.8(15) . . . . ?
F32B C3A F31B F31A -121.1(16) . . . . ?
F32B C3A F31B C3B 3(6) . . . . ?
F32B C3A F33B F31A 109(2) . . . . ?
F32B C3A F33B F33A -81.0(17) . . . . ?
F32B C3A F33B C3B 96(2) . . . . ?
F32B F32A C3B S3A -89(3) . . . . ?
F32B F32A C3B C3A 0(3) . . . . ?
F32B F32A C3B F31A 92(3) . . . . ?
F32B F32A C3B F33A 2(3) . . . . ?
F32B F32A C3B S3B -70(3) . . . . ?
F32B F32A C3B F31B 179(3) . . . . ?
F32B F32A C3B F33B 55(3) . . . . ?
F32B C3B F31B O33A 102(2) . . . . ?
F32B C3B F31B C3A -177(7) . . . . ?
F32B C3B F31B F31A -125(2) . . . . ?
F32B C3B F33B C3A -53.4(19) . . . . ?
F32B C3B F33B F31A 141(2) . . . . ?
F32B C3B F33B F33A -50.7(13) . . . . ?
F33B C3A F31A C3B 166(3) . . . . ?
F33B C3A F31A F31B 178(2) . . . . ?
F33B C3A F32A C3B -84(2) . . . . ?
F33B C3A F32A F32B 96(3) . . . . ?
F33B C3A F33A C3B -58(36) . . . . ?
F33B C3A S3B O31 13.9(16) . . . . ?
F33B C3A S3B S3A 92.9(16) . . . . ?
F33B C3A S3B O32A -163.6(13) . . . . ?
F33B C3A S3B O33A 101.2(14) . . . . ?
F33B C3A S3B O32B -115(2) . . . . ?
F33B C3A S3B O33B 134(2) . . . . ?
F33B C3A S3B C3B 104(2) . . . . ?
F33B C3A C3B S3A -124.0(11) . . . . ?
F33B C3A C3B F31A -7.8(15) . . . . ?
F33B C3A C3B F32A 119.1(15) . . . . ?
F33B C3A C3B F33A 57(36) . . . . ?
F33B C3A C3B S3B -127.2(13) . . . . ?
F33B C3A C3B F31B -58(6) . . . . ?
F33B C3A C3B F32B 119.0(17) . . . . ?
F33B C3A F31B O33A -138.1(12) . . . . ?
F33B C3A F31B F31A -1.1(12) . . . . ?
F33B C3A F31B C3B 123(6) . . . . ?
F33B C3A F32B F32A -101(3) . . . . ?
F33B C3A F32B C3B -101(2) . . . . ?
F33B F31A C3B S3A 98.0(19) . . . . ?
F33B F31A C3B C3A 12(2) . . . . ?
F33B F31A C3B F32A -83(2) . . . . ?
F33B F31A C3B F33A 9.7(18) . . . . ?
F33B F31A C3B S3B 79(2) . . . . ?
F33B F31A C3B F31B 177.3(19) . . . . ?
F33B F31A C3B F32B -47(3) . . . . ?
F33B F31A F31B O33A 57(3) . . . . ?
F33B F31A F31B C3A 2(3) . . . . ?
F33B F31A F31B C3B -4(3) . . . . ?
F33B F33A C3B S3A -122.5(11) . . . . ?
F33B F33A C3B C3A -121(37) . . . . ?
F33B F33A C3B F31A -6.4(12) . . . . ?
F33B F33A C3B F32A 120.4(13) . . . . ?
F33B F33A C3B S3B -125.6(11) . . . . ?
F33B F33A C3B F31B -50(4) . . . . ?
F33B F33A C3B F32B 121.6(16) . . . . ?
F33B C3B F31B O33A -131.5(13) . . . . ?
F33B C3B F31B C3A -50(5) . . . . ?
F33B C3B F31B F31A 1.6(11) . . . . ?
F33B C3B F32B C3A 47.8(17) . . . . ?
F33B C3B F32B F32A -132(2) . . . . ?
Eu1 P1 C102 C101 -18.1(4) . . . . ?
Eu1 P1 C102 C103 163.7(4) . . . . ?
Eu1 P1 O13A C12A 27.1(11) . . . . ?
Eu1 P1 O13A O13B 44.5(19) . . . . ?
Eu1 P1 O13A C12B -16.4(13) . . . . ?
Eu1 P1 O13B O13A -146.1(15) . . . . ?
Eu1 P1 O13B C12A -23(3) . . . . ?
Eu1 P1 O13B C12B -71.0(16) . . . . ?
Eu1 P1 O14A C14A -22.9(7) . . . . ?
Eu1 P1 O14A O14B 169(3) . . . . ?
Eu1 P1 O14A C14B -45(4) . . . . ?
Eu1 P1 O14B O14A -17(4) . . . . ?
Eu1 P1 O14B C14B -28(3) . . . . ?
Eu1 O101 C101 N101 -131.8(4) . . . . ?
Eu1 O101 C101 C102 48.4(7) . . . . ?
Eu1 P2 O203 C212 -70.0(5) . . . . ?
Eu1 P2 O204 C214 -12.6(6) . . . . ?
Eu1 P2 C202 C201 -24.4(4) . . . . ?
Eu1 P2 C202 C203 158.5(4) . . . . ?
Eu1 O201 C201 N201 -127.3(4) . . . . ?
Eu1 O201 C201 C202 53.5(6) . . . . ?
P1 C102 C103 C104 -2.6(8) . . . . ?
P1 C102 C103 C111 179.3(4) . . . . ?
P1 O13A C12A C13A -105.0(10) . . . . ?
P1 O13A C12A O13B 27.8(18) . . . . ?
P1 O13A C12A C12B -103.2(13) . . . . ?
P1 O13A C12A C13B -146.4(14) . . . . ?
P1 O13A O13B C12A -154.5(17) . . . . ?
P1 O13A O13B C12B -124.1(8) . . . . ?
P1 O13A C12B C12A 96.5(12) . . . . ?
P1 O13A C12B O13B 65.9(11) . . . . ?
P1 O13A C12B C13B 133.2(15) . . . . ?
P1 O13B C12B O13A -70.5(14) . . . . ?
P1 O13B C12B C12A 150.3(18) . . . . ?
P1 O13B C12B C13A 123(4) . . . . ?
P1 O13B C12B C13B 164.5(13) . . . . ?
P1 O14A C14A C15A 89.6(9) . . . . ?
P1 O14A C14A C15B -172.0(11) . . . . ?
P1 O14A C14A C14B -159(3) . . . . ?
P1 O14A O14B C14B 159(3) . . . . ?
P1 O14A C14B C14A 37(6) . . . . ?
P1 O14A C14B C15A 77(4) . . . . ?
P1 O14A C14B C15B -165(2) . . . . ?
P1 O14A C14B O14B -138(6) . . . . ?
P1 O14B C14B O14A 21(3) . . . . ?
P1 O14B C14B C14A 14(5) . . . . ?
P1 O14B C14B C15A 61(3) . . . . ?
P1 O14B C14B C15B 178(2) . . . . ?
N101 C101 C102 P1 177.7(4) . . . . ?
N101 C101 C102 C103 -4.1(7) . . . . ?
N101 C110 C111 C103 -1.3(7) . . . . ?
N101 C110 C111 C106 179.2(5) . . . . ?
O101 C101 C102 P1 -2.5(7) . . . . ?
O101 C101 C102 C103 175.7(5) . . . . ?
O102 P1 C102 C101 -16.9(5) . . . . ?
O102 P1 C102 C103 164.9(4) . . . . ?
O102 P1 O13A C12A 51.2(9) . . . . ?
O102 P1 O13A O13B 68.7(18) . . . . ?
O102 P1 O13A C12B 7.8(12) . . . . ?
O102 P1 O13B O13A -120.6(16) . . . . ?
O102 P1 O13B C12A 2(3) . . . . ?
O102 P1 O13B C12B -45.6(16) . . . . ?
O102 P1 O14A C14A -48.3(7) . . . . ?
O102 P1 O14A O14B 144(3) . . . . ?
O102 P1 O14A C14B -70(4) . . . . ?
O102 P1 O14B O14A -46(3) . . . . ?
O102 P1 O14B C14B -57(2) . . . . ?
C101 N101 C110 C109 178.5(5) . . . . ?
C101 N101 C110 C111 -1.9(7) . . . . ?
C101 C102 C103 C104 179.2(5) . . . . ?
C101 C102 C103 C111 1.1(7) . . . . ?
C102 P1 O102 Eu1 -2.9(5) . . . . ?
C102 P1 O13A C12A -82.0(8) . . . . ?
C102 P1 O13A O13B -64.5(17) . . . . ?
C102 P1 O13A C12B -125.4(10) . . . . ?
C102 P1 O13B O13A 121.5(16) . . . . ?
C102 P1 O13B C12A -115(3) . . . . ?
C102 P1 O13B C12B -163.4(14) . . . . ?
C102 P1 O14A C14A 76.1(6) . . . . ?
C102 P1 O14A O14B -92(3) . . . . ?
C102 P1 O14A C14B 54(4) . . . . ?
C102 P1 O14B O14A 96(3) . . . . ?
C102 P1 O14B C14B 85(2) . . . . ?
C102 C103 C104 C105 176.4(5) . . . . ?
C102 C103 C111 C106 -178.8(5) . . . . ?
C102 C103 C111 C110 1.7(8) . . . . ?
C103 C104 C105 C106 5.8(6) . . . . ?
C104 C103 C111 C106 2.6(6) . . . . ?
C104 C103 C111 C110 -176.9(5) . . . . ?
C104 C105 C106 C107 174.2(6) . . . . ?
C104 C105 C106 C111 -4.5(6) . . . . ?
C105 C106 C107 C108 179.9(6) . . . . ?
C105 C106 C111 C103 1.3(6) . . . . ?
C105 C106 C111 C110 -179.2(5) . . . . ?
C106 C107 C108 C109 0.6(8) . . . . ?
C107 C106 C111 C103 -177.6(5) . . . . ?
C107 C106 C111 C110 1.9(8) . . . . ?
C107 C108 C109 C110 0.1(8) . . . . ?
C107 C108 C109 O105 -179.2(5) . . . . ?
C108 C109 C110 N101 179.8(5) . . . . ?
C108 C109 C110 C111 0.2(7) . . . . ?
C108 C109 O105 C116 -12.5(7) . . . . ?
C109 C110 C111 C103 178.3(5) . . . . ?
C109 C110 C111 C106 -1.2(8) . . . . ?
C110 N101 C101 O101 -175.2(4) . . . . ?
C110 N101 C101 C102 4.6(7) . . . . ?
C110 C109 O105 C116 168.1(4) . . . . ?
C111 C103 C104 C105 -5.3(6) . . . . ?
C111 C106 C107 C108 -1.5(8) . . . . ?
O13A P1 O102 Eu1 -135.2(5) . . . . ?
O13A P1 C102 C101 118.7(5) . . . . ?
O13A P1 C102 C103 -59.5(6) . . . . ?
O13A P1 O13B C12A 123(3) . . . . ?
O13A P1 O13B C12B 75.1(19) . . . . ?
O13A P1 O14A C14A -170.2(7) . . . . ?
O13A P1 O14A O14B 22(3) . . . . ?
O13A P1 O14A C14B 168(4) . . . . ?
O13A P1 O14B O14A -157(3) . . . . ?
O13A P1 O14B C14B -168(2) . . . . ?
O13A C12A C13A C12B 3(2) . . . . ?
O13A C12A C13A C13B -136.0(13) . . . . ?
O13A C12A O13B P1 -114(4) . . . . ?
O13A C12A O13B C12B -47(3) . . . . ?
O13A C12A C12B C13A -177(2) . . . . ?
O13A C12A C12B O13B 17.7(9) . . . . ?
O13A C12A C12B C13B -148.3(11) . . . . ?
O13A C12A C13B C13A 66.4(17) . . . . ?
O13A C12A C13B C12B 44.6(19) . . . . ?
O13A O13B C12B C12A -139(2) . . . . ?
O13A O13B C12B C13A -167(4) . . . . ?
O13A O13B C12B C13B -125.0(18) . . . . ?
O13A C12B C13B C12A -35.8(12) . . . . ?
O13A C12B C13B C13A -177(3) . . . . ?
C12A O13A O13B P1 154.5(17) . . . . ?
C12A O13A O13B C12B 30.3(16) . . . . ?
C12A O13A C12B O13B -30.6(15) . . . . ?
C12A O13A C12B C13B 36.7(14) . . . . ?
C12A C13A C12B O13B 20(3) . . . . ?
C12A C13A C12B C13B -38(2) . . . . ?
C12A C13A C13B C12B 26.0(18) . . . . ?
C12A O13B C12B O13A 139(2) . . . . ?
C12A O13B C12B C13A -28(4) . . . . ?
C12A O13B C12B C13B 14.1(14) . . . . ?
C12A C12B C13B C13A -141(3) . . . . ?
C13A C12A O13B P1 -58(3) . . . . ?
C13A C12A O13B O13A 56(3) . . . . ?
C13A C12A O13B C12B 9.1(14) . . . . ?
C13A C12A C12B O13A 177(2) . . . . ?
C13A C12A C12B O13B -166(2) . . . . ?
C13A C12A C12B C13B 28.5(18) . . . . ?
C13A C12A C13B C12B -21.7(16) . . . . ?
C13A C12B C13B C12A 141(3) . . . . ?
O13B P1 O102 Eu1 -111.4(6) . . . . ?
O13B P1 C102 C101 96.4(7) . . . . ?
O13B P1 C102 C103 -81.8(7) . . . . ?
O13B P1 O13A C12A -17.5(12) . . . . ?
O13B P1 O13A C12B -60.9(15) . . . . ?
O13B P1 O14A C14A -172.3(7) . . . . ?
O13B P1 O14A O14B 20(3) . . . . ?
O13B P1 O14A C14B 166(4) . . . . ?
O13B P1 O14B O14A -163(3) . . . . ?
O13B P1 O14B C14B -174.1(19) . . . . ?
O13B O13A C12A C13A -133(2) . . . . ?
O13B O13A C12A C12B -131(3) . . . . ?
O13B O13A C12A C13B -174(3) . . . . ?
O13B O13A C12B C12A 30.6(15) . . . . ?
O13B O13A C12B C13B 67.3(19) . . . . ?
O13B C12A C13A C12B -17(3) . . . . ?
O13B C12A C13A C13B -156.5(17) . . . . ?
O13B C12A C12B O13A -17.7(9) . . . . ?
O13B C12A C12B C13A 166(2) . . . . ?
O13B C12A C12B C13B -166.0(14) . . . . ?
O13B C12A C13B C13A 60(4) . . . . ?
O13B C12A C13B C12B 39(4) . . . . ?
O13B C12B C13B C12A -10.7(11) . . . . ?
O13B C12B C13B C13A -152(3) . . . . ?
C12B O13A C12A C13A -1.8(12) . . . . ?
C12B O13A C12A O13B 131(3) . . . . ?
C12B O13A C12A C13B -43.2(17) . . . . ?
C12B O13A O13B P1 124.1(8) . . . . ?
C12B O13A O13B C12A -30.3(16) . . . . ?
C12B C12A C13A C13B -139(3) . . . . ?
C12B C12A O13B P1 -67(3) . . . . ?
C12B C12A O13B O13A 47(3) . . . . ?
C12B C12A C13B C13A 21.7(16) . . . . ?
C12B C13A C13B C12A -26.0(18) . . . . ?
C13B C12A C13A C12B 139(3) . . . . ?
C13B C12A O13B P1 -103(4) . . . . ?
C13B C12A O13B O13A 11(5) . . . . ?
C13B C12A O13B C12B -36(3) . . . . ?
C13B C12A C12B O13A 148.3(11) . . . . ?
C13B C12A C12B C13A -28.5(18) . . . . ?
C13B C12A C12B O13B 166.0(14) . . . . ?
C13B C13A C12B C12A 38(2) . . . . ?
C13B C13A C12B O13B 58(4) . . . . ?
O14A P1 O102 Eu1 118.6(4) . . . . ?
O14A P1 C102 C101 -139.8(5) . . . . ?
O14A P1 C102 C103 42.0(5) . . . . ?
O14A P1 O13A C12A 167.0(8) . . . . ?
O14A P1 O13A O13B -175.5(17) . . . . ?
O14A P1 O13A C12B 123.6(11) . . . . ?
O14A P1 O13B O13A 5.1(19) . . . . ?
O14A P1 O13B C12A 128(3) . . . . ?
O14A P1 O13B C12B 80.1(16) . . . . ?
O14A P1 O14B C14B -11.3(17) . . . . ?
O14A C14A C15A C14B 43(2) . . . . ?
O14A C14A C14B C15A -89(3) . . . . ?
O14A C14A C14B C15B -159(5) . . . . ?
O14A C14A C14B O14B 2.6(19) . . . . ?
O14A O14B C14B C14A -7(5) . . . . ?
O14A O14B C14B C15A 40(4) . . . . ?
O14A O14B C14B C15B 157(5) . . . . ?
C14A O14A O14B P1 -151(7) . . . . ?
C14A O14A O14B C14B 8(5) . . . . ?
C14A O14A C14B C15A 40(2) . . . . ?
C14A O14A C14B C15B 158(6) . . . . ?
C14A O14A C14B O14B -174(4) . . . . ?
C14A C15B C14B O14A -156(6) . . . . ?
C14A C15B C14B C15A -37(3) . . . . ?
C14A C15B C14B O14B -166(5) . . . . ?
C15A C14A C14B O14A 89(3) . . . . ?
C15A C14A C14B C15B -71(4) . . . . ?
C15A C14A C14B O14B 91(4) . . . . ?
C15B C14A C15A C14B -37(2) . . . . ?
C15B C14A C14B O14A 159(5) . . . . ?
C15B C14A C14B C15A 71(4) . . . . ?
C15B C14A C14B O14B 162(6) . . . . ?
O14B P1 O102 Eu1 137.1(12) . . . . ?
O14B P1 C102 C101 -165.5(11) . . . . ?
O14B P1 C102 C103 16.3(11) . . . . ?
O14B P1 O13A C12A 176.3(14) . . . . ?
O14B P1 O13A O13B -166(2) . . . . ?
O14B P1 O13A C12B 132.9(16) . . . . ?
O14B P1 O13B O13A 13(2) . . . . ?
O14B P1 O13B C12A 136(3) . . . . ?
O14B P1 O13B C12B 88.1(19) . . . . ?
O14B P1 O14A C14A 168(3) . . . . ?
O14B P1 O14A C14B 147(5) . . . . ?
O14B O14A C14A C15A -124(8) . . . . ?
O14B O14A C14A C15B -25(8) . . . . ?
O14B O14A C14A C14B -12(8) . . . . ?
O14B O14A C14B C14A 174(4) . . . . ?
O14B O14A C14B C15A -145(4) . . . . ?
O14B O14A C14B C15B -27(6) . . . . ?
C14B O14A C14A C15A -111(3) . . . . ?
C14B O14A C14A C15B -13(3) . . . . ?
C14B O14A O14B P1 -159(3) . . . . ?
O105 C109 C110 N101 -0.8(7) . . . . ?
O105 C109 C110 C111 179.6(4) . . . . ?
P2 O203 C212 C213 98.1(6) . . . . ?
P2 O204 C214 C15C -99.2(10) . . . . ?
P2 O204 C214 C15D 90.0(13) . . . . ?
P2 C202 C203 C204 -0.7(8) . . . . ?
P2 C202 C203 C211 179.3(4) . . . . ?
N201 C201 C202 P2 -178.8(4) . . . . ?
N201 C201 C202 C203 -1.4(7) . . . . ?
N201 C210 C211 C203 -0.9(7) . . . . ?
N201 C210 C211 C0AA 179.6(5) . . . . ?
O201 C201 C202 P2 0.5(7) . . . . ?
O201 C201 C202 C203 177.8(4) . . . . ?
O202 P2 O203 C212 -42.1(5) . . . . ?
O202 P2 O204 C214 -39.5(6) . . . . ?
O202 P2 C202 C201 -23.8(5) . . . . ?
O202 P2 C202 C203 159.0(4) . . . . ?
O203 P2 O202 Eu1 -119.7(3) . . . . ?
O203 P2 O204 C214 -163.9(6) . . . . ?
O203 P2 C202 C201 101.0(4) . . . . ?
O203 P2 C202 C203 -76.2(5) . . . . ?
O204 P2 O202 Eu1 122.6(3) . . . . ?
O204 P2 O203 C212 81.4(5) . . . . ?
O204 P2 C202 C201 -150.4(4) . . . . ?
O204 P2 C202 C203 32.5(5) . . . . ?
O205 C209 C210 N201 0.1(7) . . . . ?
O205 C209 C210 C211 -178.1(4) . . . . ?
C201 N201 C210 C209 -176.6(5) . . . . ?
C201 N201 C210 C211 1.6(7) . . . . ?
C201 C202 C203 C204 -177.9(5) . . . . ?
C201 C202 C203 C211 2.1(7) . . . . ?
C202 P2 O202 Eu1 -1.3(4) . . . . ?
C202 P2 O203 C212 -165.9(5) . . . . ?
C202 P2 O204 C214 87.0(6) . . . . ?
C202 C203 C204 C205 -179.2(5) . . . . ?
C202 C203 C211 C0AA 178.6(5) . . . . ?
C202 C203 C211 C210 -1.0(7) . . . . ?
C203 C204 C205 C0AA 0.0(5) . . . . ?
C204 C203 C211 C0AA -1.4(6) . . . . ?
C204 C203 C211 C210 179.0(5) . . . . ?
C204 C205 C0AA C1AA 178.0(6) . . . . ?
C204 C205 C0AA C211 -0.9(6) . . . . ?
C205 C0AA C1AA C208 -179.4(5) . . . . ?
C205 C0AA C211 C203 1.5(6) . . . . ?
C205 C0AA C211 C210 -179.0(5) . . . . ?
C0AA C1AA C208 C209 -0.5(8) . . . . ?
C1AA C0AA C211 C203 -177.6(5) . . . . ?
C1AA C0AA C211 C210 2.0(8) . . . . ?
C1AA C208 C209 O205 179.2(5) . . . . ?
C1AA C208 C209 C210 0.5(8) . . . . ?
C208 C209 C210 N201 178.9(5) . . . . ?
C208 C209 C210 C211 0.7(7) . . . . ?
C209 C210 C211 C203 177.5(4) . . . . ?
C209 C210 C211 C0AA -2.0(7) . . . . ?
C210 N201 C201 O201 -179.8(4) . . . . ?
C210 N201 C201 C202 -0.5(7) . . . . ?
C211 C203 C204 C205 0.8(5) . . . . ?
C211 C0AA C1AA C208 -0.6(7) . . . . ?
C216 O205 C209 C208 13.7(7) . . . . ?
C216 O205 C209 C210 -167.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
