# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 2032431'
loop_
_audit_author_name
_audit_author_address
'li-rong lin'
;xiamen university
China
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H35 F9 La N4 O7'
_chemical_formula_sum            'C49 H35 F9 La N4 O7'
_chemical_formula_weight         1101.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.490(4)
_cell_length_b                   9.7512(16)
_cell_length_c                   19.335(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.155(3)
_cell_angle_gamma                90
_cell_volume                     4530.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5970
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.31

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.038
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39319
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10795
_reflns_number_gt                5761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10795
_refine_ls_number_parameters     631
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.843
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9689(3) 0.4429(7) 0.6345(3) 0.0638(17) Uani 1 1 d . . . . .
H1 H 0.982165 0.386956 0.673082 0.077 Uiso 1 1 calc R U . . .
C2 C 0.9250(3) 0.4023(6) 0.5858(3) 0.0637(17) Uani 1 1 d . . . . .
H2 H 0.907444 0.319522 0.591138 0.076 Uiso 1 1 calc R U . . .
C3 C 0.9065(2) 0.4821(5) 0.5290(3) 0.0524(14) Uani 1 1 d . . . . .
H3 H 0.876201 0.453114 0.495489 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9315(2) 0.6053(5) 0.5194(2) 0.0415(12) Uani 1 1 d . . . . .
C5 C 0.9750(3) 0.6455(7) 0.5689(3) 0.0673(18) Uani 1 1 d . . . . .
H5 H 0.992340 0.728437 0.563274 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9944(3) 0.5670(8) 0.6277(3) 0.078(2) Uani 1 1 d . . . . .
H6 H 1.024010 0.596956 0.662042 0.094 Uiso 1 1 calc R U . . .
C7 C 0.9098(2) 0.6868(5) 0.4557(2) 0.0413(12) Uani 1 1 d . . . . .
C8 C 0.9445(2) 0.7905(5) 0.4346(3) 0.0450(13) Uani 1 1 d . . . . .
C9 C 0.9311(2) 0.8497(5) 0.3691(3) 0.0414(12) Uani 1 1 d . . . . .
C10 C 0.9724(2) 0.9503(6) 0.3505(3) 0.0604(16) Uani 1 1 d . . . . .
C11 C 0.6896(3) 0.4152(7) 0.3980(4) 0.0682(17) Uani 1 1 d . . . . .
C12 C 0.7027(2) 0.5589(6) 0.3769(3) 0.0520(14) Uani 1 1 d . . . . .
C13 C 0.6581(3) 0.6494(6) 0.3600(3) 0.0643(17) Uani 1 1 d . . . . .
H13 H 0.622715 0.617644 0.362673 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6635(3) 0.7871(6) 0.3390(3) 0.0586(16) Uani 1 1 d . . . . .
C15 C 0.6136(3) 0.8758(7) 0.3253(3) 0.0639(17) Uani 1 1 d . . . . .
C16 C 0.5622(3) 0.8215(9) 0.3115(4) 0.099(3) Uani 1 1 d . . . . .
H16 H 0.557114 0.726988 0.312078 0.119 Uiso 1 1 calc R U . . .
C17 C 0.5170(3) 0.9089(11) 0.2963(4) 0.114(3) Uani 1 1 d . . . . .
H17 H 0.481376 0.872123 0.284259 0.136 Uiso 1 1 calc R U . . .
C18 C 0.5236(4) 1.0493(10) 0.2988(5) 0.116(3) Uani 1 1 d . . . . .
H18 H 0.492726 1.106927 0.292007 0.139 Uiso 1 1 calc R U . . .
C19 C 0.5756(3) 1.1016(9) 0.3112(4) 0.106(3) Uani 1 1 d . . . . .
H19 H 0.580999 1.195968 0.310742 0.127 Uiso 1 1 calc R U . . .
C20 C 0.6206(3) 1.0145(7) 0.3246(4) 0.079(2) Uani 1 1 d . . . . .
H20 H 0.656356 1.050813 0.333394 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7490(2) 1.0619(6) 0.2510(3) 0.0561(15) Uani 1 1 d . . . . .
H21 H 0.738863 1.062882 0.294973 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7304(2) 1.1660(6) 0.2048(3) 0.0637(16) Uani 1 1 d . . . . .
H22 H 0.709087 1.236807 0.217838 0.076 Uiso 1 1 calc R U . . .
C23 C 0.7438(2) 1.1644(6) 0.1391(3) 0.0657(17) Uani 1 1 d . . . . .
H23 H 0.730414 1.231608 0.106034 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7772(2) 1.0616(6) 0.1237(3) 0.0621(16) Uani 1 1 d . . . . .
H24 H 0.787596 1.059411 0.079940 0.075 Uiso 1 1 calc R U . . .
C25 C 0.7954(2) 0.9615(6) 0.1722(3) 0.0456(13) Uani 1 1 d . . . . .
C26 C 0.8367(2) 0.8556(5) 0.1607(3) 0.0521(14) Uani 1 1 d . . . . .
H26A H 0.836114 0.846420 0.110576 0.063 Uiso 1 1 calc R U . . .
H26B H 0.873791 0.884719 0.183274 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8729(2) 0.6310(5) 0.1934(3) 0.0493(14) Uani 1 1 d . . . . .
H27B H 0.905998 0.677474 0.218082 0.059 Uiso 1 1 calc R U . . .
H27A H 0.878177 0.609959 0.146115 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8646(2) 0.5006(5) 0.2312(3) 0.0453(13) Uani 1 1 d . . . . .
C29 C 0.8811(2) 0.3771(6) 0.2096(3) 0.0543(15) Uani 1 1 d . . . . .
H29 H 0.895527 0.371386 0.168533 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8766(2) 0.2618(6) 0.2480(3) 0.0562(15) Uani 1 1 d . . . . .
H30 H 0.888444 0.177074 0.234543 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8540(2) 0.2749(5) 0.3069(3) 0.0558(15) Uani 1 1 d . . . . .
H31 H 0.850944 0.198849 0.334925 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8358(2) 0.4006(5) 0.3245(3) 0.0505(14) Uani 1 1 d . . . . .
H32 H 0.818954 0.406970 0.363548 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7335(2) 0.6272(5) 0.1687(3) 0.0436(12) Uani 1 1 d . . . . .
C34 C 0.6889(2) 0.5551(6) 0.1229(3) 0.0511(14) Uani 1 1 d . . . . .
C35 C 0.6460(3) 0.5119(10) 0.1516(4) 0.116(3) Uani 1 1 d . . . . .
H35 H 0.645449 0.530750 0.198626 0.140 Uiso 1 1 calc R U . . .
C36 C 0.6027(3) 0.4397(11) 0.1112(4) 0.148(5) Uani 1 1 d . . . . .
H36 H 0.572915 0.413327 0.131465 0.177 Uiso 1 1 calc R U . . .
C37 C 0.6021(3) 0.4056(9) 0.0428(4) 0.097(3) Uani 1 1 d . . . . .
C38 C 0.6470(3) 0.4420(9) 0.0173(4) 0.109(3) Uani 1 1 d . . . . .
H38 H 0.649447 0.415714 -0.028196 0.131 Uiso 1 1 calc R U . . .
C39 C 0.6897(3) 0.5173(8) 0.0565(3) 0.098(3) Uani 1 1 d . . . . .
H39 H 0.719713 0.542459 0.036297 0.118 Uiso 1 1 calc R U . . .
C40 C 0.5560(4) 0.3230(11) -0.0006(4) 0.127(3) Uani 1 1 d . . . . .
H40 H 0.561880 0.297980 -0.045059 0.152 Uiso 1 1 calc R U . . .
C41 C 0.5129(4) 0.2844(13) 0.0132(6) 0.186(6) Uani 1 1 d . . . . .
H41 H 0.505563 0.309649 0.056859 0.223 Uiso 1 1 calc R U . . .
C42 C 0.4720(4) 0.2040(13) -0.0307(6) 0.142(4) Uani 1 1 d . U . . .
C43 C 0.4216(5) 0.1915(16) -0.0100(8) 0.222(7) Uani 1 1 d . U . . .
H43 H 0.417221 0.225676 0.033488 0.266 Uiso 1 1 calc R U . . .
C44 C 0.3756(5) 0.1255(16) -0.0555(7) 0.212(7) Uani 1 1 d . U . . .
H44 H 0.340005 0.131249 -0.045457 0.254 Uiso 1 1 calc R U . . .
C45 C 0.3839(8) 0.055(2) -0.1131(7) 0.246(10) Uani 1 1 d . U . . .
H45 H 0.356460 0.002628 -0.141113 0.295 Uiso 1 1 calc R U . . .
C46 C 0.4317(7) 0.0669(19) -0.1248(7) 0.299(13) Uani 1 1 d . . . . .
H46 H 0.436569 0.027877 -0.167124 0.359 Uiso 1 1 calc R U . . .
C47 C 0.4792(6) 0.1276(18) -0.0866(6) 0.253(9) Uani 1 1 d . . . . .
H47 H 0.513882 0.116444 -0.098603 0.304 Uiso 1 1 calc R U . . .
C48 C 0.8138(2) 0.9485(6) 0.4657(3) 0.0466(13) Uani 1 1 d . U . . .
C49 C 0.8285(4) 1.0872(9) 0.4913(4) 0.094(3) Uani 1 1 d . U . . .
F1 F 0.98831(17) 0.9147(5) 0.2912(2) 0.1207(18) Uani 1 1 d . . . . .
F2 F 0.95336(16) 1.0747(4) 0.3421(3) 0.1290(19) Uani 1 1 d . . . . .
F3 F 1.01988(14) 0.9596(4) 0.39708(19) 0.0826(12) Uani 1 1 d . . . . .
F4 F 0.63716(18) 0.3929(4) 0.3999(3) 0.1257(17) Uani 1 1 d . . . . .
F5 F 0.7035(2) 0.3238(4) 0.3558(2) 0.1108(15) Uani 1 1 d . . . . .
F6 F 0.7182(2) 0.3853(4) 0.4601(2) 0.1226(17) Uani 1 1 d . . . . .
F7 F 0.8834(3) 1.1172(6) 0.4893(4) 0.203(3) Uani 1 1 d . . . . .
F8 F 0.8215(3) 1.1190(5) 0.5518(2) 0.168(3) Uani 1 1 d . . . . .
F9 F 0.8056(3) 1.1894(6) 0.4510(3) 0.168(3) Uani 1 1 d . . . . .
La01 La 0.80012(2) 0.74805(3) 0.32230(2) 0.03031(9) Uani 1 1 d . . . . .
N1 N 0.77851(18) 0.6621(4) 0.1434(2) 0.0505(11) Uani 1 1 d . . . . .
H1A H 0.779775 0.648512 0.099792 0.061 Uiso 1 1 calc R U . . .
N2 N 0.82417(17) 0.7218(4) 0.1897(2) 0.0438(11) Uani 1 1 d . . . . .
N3 N 0.78053(17) 0.9599(4) 0.2362(2) 0.0480(11) Uani 1 1 d . . . . .
N4 N 0.84120(16) 0.5147(4) 0.2879(2) 0.0444(10) Uani 1 1 d . . . . .
O1 O 0.88965(14) 0.8328(4) 0.32001(17) 0.0470(9) Uani 1 1 d . . . . .
O2 O 0.86333(14) 0.6562(3) 0.41998(17) 0.0461(9) Uani 1 1 d . . . . .
O3 O 0.71000(15) 0.8364(4) 0.33405(18) 0.0538(10) Uani 1 1 d . . . . .
O4 O 0.75216(15) 0.5807(4) 0.37554(18) 0.0521(9) Uani 1 1 d . . . . .
O5 O 0.73056(14) 0.6560(4) 0.23032(17) 0.0501(9) Uani 1 1 d . . . . .
O6 O 0.81374(15) 0.9363(4) 0.40211(18) 0.0556(10) Uani 1 1 d . . . . .
O7 O 0.80425(19) 0.8645(4) 0.5074(2) 0.0839(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.345(7) . ?
C1 C6 1.380(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.351(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.345(7) . ?
C4 C7 1.477(7) . ?
C5 C6 1.377(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.247(5) . ?
C7 C8 1.430(7) . ?
C8 C9 1.372(6) . ?
C9 O1 1.259(5) . ?
C9 C10 1.502(7) . ?
C10 F2 1.299(7) . ?
C10 F1 1.327(7) . ?
C10 F3 1.329(6) . ?
C11 F5 1.296(7) . ?
C11 F6 1.301(7) . ?
C11 F4 1.310(7) . ?
C11 C12 1.510(8) . ?
C12 O4 1.236(6) . ?
C12 C13 1.393(8) . ?
C13 C14 1.416(8) . ?
C13 H13 0.9300 . ?
C14 O3 1.257(6) . ?
C14 C15 1.479(8) . ?
C15 C16 1.345(8) . ?
C15 C20 1.363(8) . ?
C16 C17 1.383(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N3 1.324(6) . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(7) . ?
C24 H24 0.9300 . ?
C25 N3 1.355(6) . ?
C25 C26 1.494(7) . ?
C26 N2 1.477(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N2 1.476(6) . ?
C27 C28 1.500(7) . ?
C27 H27B 0.9700 . ?
C27 H27A 0.9700 . ?
C28 N4 1.338(6) . ?
C28 C29 1.362(7) . ?
C29 C30 1.365(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(7) . ?
C31 H31 0.9300 . ?
C32 N4 1.339(6) . ?
C32 H32 0.9300 . ?
C33 O5 1.240(5) . ?
C33 N1 1.334(6) . ?
C33 C34 1.449(7) . ?
C34 C39 1.340(7) . ?
C34 C35 1.348(8) . ?
C35 C36 1.381(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.360(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.335(9) . ?
C37 C40 1.505(9) . ?
C38 C39 1.378(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.200(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.418(12) . ?
C41 H41 0.9300 . ?
C42 C47 1.352(15) . ?
C42 C43 1.374(15) . ?
C43 C44 1.441(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.24(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(14) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 O7 1.204(6) . ?
C48 O6 1.234(5) . ?
C48 C49 1.461(9) . ?
C49 F8 1.253(7) . ?
C49 F9 1.320(9) . ?
C49 F7 1.385(9) . ?
La01 O1 2.352(3) . ?
La01 O4 2.360(3) . ?
La01 O2 2.374(3) . ?
La01 O6 2.380(4) . ?
La01 O5 2.387(3) . ?
La01 O3 2.420(4) . ?
La01 N4 2.625(4) . ?
La01 N3 2.638(4) . ?
La01 N2 2.752(4) . ?
N1 H1A 0.8600 . ?
N1 N2 1.415(5) . ?
N1 H1A 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.4(6) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C7 123.0(5) . . ?
C3 C4 C7 119.0(5) . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.4(6) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
O2 C7 C8 122.7(5) . . ?
O2 C7 C4 118.4(5) . . ?
C8 C7 C4 118.7(4) . . ?
C9 C8 C7 120.7(5) . . ?
O1 C9 C8 130.9(5) . . ?
O1 C9 C10 112.8(4) . . ?
C8 C9 C10 116.3(5) . . ?
F2 C10 F1 107.1(5) . . ?
F2 C10 F3 105.5(5) . . ?
F1 C10 F3 103.8(5) . . ?
F2 C10 C9 113.4(5) . . ?
F1 C10 C9 111.1(5) . . ?
F3 C10 C9 115.1(5) . . ?
F5 C11 F6 105.5(6) . . ?
F5 C11 F4 106.4(6) . . ?
F6 C11 F4 106.9(6) . . ?
F5 C11 C12 111.9(5) . . ?
F6 C11 C12 110.6(6) . . ?
F4 C11 C12 114.9(6) . . ?
O4 C12 C13 127.8(5) . . ?
O4 C12 C11 115.2(6) . . ?
C13 C12 C11 117.0(5) . . ?
C12 C13 C14 123.7(6) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
O3 C14 C13 121.4(6) . . ?
O3 C14 C15 119.5(6) . . ?
C13 C14 C15 119.1(6) . . ?
C16 C15 C20 120.2(7) . . ?
C16 C15 C14 121.0(7) . . ?
C20 C15 C14 118.8(6) . . ?
C15 C16 C17 118.7(8) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 121.5(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 118.8(8) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.2(7) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N3 C21 C22 123.3(6) . . ?
N3 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.1(6) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N3 C25 C24 121.7(5) . . ?
N3 C25 C26 116.0(5) . . ?
C24 C25 C26 122.1(5) . . ?
N2 C26 C25 110.9(4) . . ?
N2 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
N2 C27 C28 110.3(4) . . ?
N2 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N2 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
H27B C27 H27A 108.1 . . ?
N4 C28 C29 122.9(5) . . ?
N4 C28 C27 115.6(5) . . ?
C29 C28 C27 121.6(5) . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 117.8(5) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N4 C32 C31 122.9(5) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O5 C33 N1 120.0(5) . . ?
O5 C33 C34 121.4(5) . . ?
N1 C33 C34 118.6(5) . . ?
C39 C34 C35 117.8(6) . . ?
C39 C34 C33 124.8(5) . . ?
C35 C34 C33 117.1(5) . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 122.5(7) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 116.0(7) . . ?
C38 C37 C40 121.2(7) . . ?
C36 C37 C40 122.6(7) . . ?
C37 C38 C39 122.0(7) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C38 121.5(6) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C37 129.9(9) . . ?
C41 C40 H40 115.0 . . ?
C37 C40 H40 115.0 . . ?
C40 C41 C42 126.3(11) . . ?
C40 C41 H41 116.9 . . ?
C42 C41 H41 116.9 . . ?
C47 C42 C43 116.6(11) . . ?
C47 C42 C41 126.6(11) . . ?
C43 C42 C41 116.4(12) . . ?
C42 C43 C44 120.1(14) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.2(15) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 113.6(13) . . ?
C46 C45 H45 123.2 . . ?
C44 C45 H45 123.2 . . ?
C45 C46 C47 131.9(15) . . ?
C45 C46 H46 114.1 . . ?
C47 C46 H46 114.1 . . ?
C42 C47 C46 115.9(13) . . ?
C42 C47 H47 122.1 . . ?
C46 C47 H47 122.1 . . ?
O7 C48 O6 129.7(6) . . ?
O7 C48 C49 118.0(6) . . ?
O6 C48 C49 112.3(6) . . ?
F8 C49 F9 104.2(7) . . ?
F8 C49 F7 106.4(7) . . ?
F9 C49 F7 97.4(8) . . ?
F8 C49 C48 118.4(8) . . ?
F9 C49 C48 116.8(6) . . ?
F7 C49 C48 111.3(6) . . ?
O1 La01 O4 142.73(12) . . ?
O1 La01 O2 71.38(11) . . ?
O4 La01 O2 72.25(12) . . ?
O1 La01 O6 74.15(12) . . ?
O4 La01 O6 105.63(12) . . ?
O2 La01 O6 77.70(12) . . ?
O1 La01 O5 130.67(11) . . ?
O4 La01 O5 73.82(12) . . ?
O2 La01 O5 135.45(12) . . ?
O6 La01 O5 139.77(12) . . ?
O1 La01 O3 138.34(13) . . ?
O4 La01 O3 70.44(12) . . ?
O2 La01 O3 121.72(12) . . ?
O6 La01 O3 71.37(12) . . ?
O5 La01 O3 70.81(12) . . ?
O1 La01 N4 84.01(12) . . ?
O4 La01 N4 76.03(12) . . ?
O2 La01 N4 69.62(12) . . ?
O6 La01 N4 145.13(12) . . ?
O5 La01 N4 74.85(12) . . ?
O3 La01 N4 137.16(12) . . ?
O1 La01 N3 76.66(12) . . ?
O4 La01 N3 140.49(12) . . ?
O2 La01 N3 143.95(12) . . ?
O6 La01 N3 77.92(13) . . ?
O5 La01 N3 78.92(12) . . ?
O3 La01 N3 73.90(13) . . ?
N4 La01 N3 123.42(13) . . ?
O1 La01 N2 69.32(12) . . ?
O4 La01 N2 123.81(12) . . ?
O2 La01 N2 118.82(12) . . ?
O6 La01 N2 130.38(12) . . ?
O5 La01 N2 61.40(12) . . ?
O3 La01 N2 118.95(12) . . ?
N4 La01 N2 61.42(12) . . ?
N3 La01 N2 62.00(13) . . ?
H1A N1 C33 120.6 . . ?
H1A N1 N2 120.6 . . ?
C33 N1 N2 118.8(4) . . ?
H1A N1 H1A 0.0 . . ?
C33 N1 H1A 120.6 . . ?
N2 N1 H1A 120.6 . . ?
N1 N2 C27 108.5(4) . . ?
N1 N2 C26 108.7(4) . . ?
C27 N2 C26 108.8(4) . . ?
N1 N2 La01 110.0(3) . . ?
C27 N2 La01 109.1(3) . . ?
C26 N2 La01 111.7(3) . . ?
C21 N3 C25 117.4(5) . . ?
C21 N3 La01 119.6(4) . . ?
C25 N3 La01 122.5(4) . . ?
C32 N4 C28 116.7(5) . . ?
C32 N4 La01 120.3(3) . . ?
C28 N4 La01 122.8(3) . . ?
C9 O1 La01 130.5(3) . . ?
C7 O2 La01 137.3(3) . . ?
C14 O3 La01 136.7(4) . . ?
C12 O4 La01 134.5(4) . . ?
C33 O5 La01 129.5(3) . . ?
C48 O6 La01 133.9(4) . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_exp_481
_database_code_depnum_ccdc_archive 'CCDC 2032435'
loop_
_audit_author_name
_audit_author_address
'li-rong lin'
;xiamen university
China
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H35 F6 N4 O5 Yb'
_chemical_formula_sum            'C47 H35 F6 N4 O5 Yb'
_chemical_formula_weight         1022.83

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'
F F 0.0727 0.0534 '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'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.36140(10)
_cell_length_b                   26.3721(4)
_cell_length_c                   18.8632(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4770(10)
_cell_angle_gamma                90
_cell_volume                     4140.49(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18608
_cell_measurement_theta_min      4.0700
_cell_measurement_theta_max      77.6680

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.874
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38817
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         78.245
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8695
_reflns_number_gt                7680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+7.5138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8695
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb00 Yb 0.88165(2) 0.31993(2) 0.55452(2) 0.01796(6) Uani 1 1 d . . . . .
F6 F 0.3562(2) 0.21481(8) 0.64811(12) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.9710(3) 0.24914(8) 0.62107(11) 0.0226(4) Uani 1 1 d . . . . .
F3 F 1.0231(3) 0.40787(8) 0.76847(12) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.6636(3) 0.29582(8) 0.60467(12) 0.0233(4) Uani 1 1 d . . . . .
O4 O 0.7908(3) 0.24952(8) 0.49135(11) 0.0221(4) Uani 1 1 d . . . . .
O5 O 0.7785(3) 0.34935(8) 0.45077(11) 0.0210(4) Uani 1 1 d . . . . .
O1 O 1.0316(3) 0.34788(8) 0.65066(11) 0.0230(4) Uani 1 1 d . . . . .
F5 F 0.5291(3) 0.25061(10) 0.72288(12) 0.0452(6) Uani 1 1 d . . . . .
F2 F 1.2616(3) 0.39313(9) 0.74187(13) 0.0435(5) Uani 1 1 d . . . . .
F1 F 1.1719(4) 0.35458(8) 0.83057(11) 0.0476(6) Uani 1 1 d . . . . .
F4 F 0.3721(3) 0.29615(8) 0.65141(15) 0.0497(7) Uani 1 1 d . . . . .
N2 N 1.0245(3) 0.39785(9) 0.51828(13) 0.0199(5) Uani 1 1 d . . . . .
N1 N 0.9604(3) 0.41587(9) 0.44697(13) 0.0197(5) Uani 1 1 d . . . . .
N3 N 1.1198(3) 0.30001(10) 0.49191(14) 0.0221(5) Uani 1 1 d . . . . .
N4 N 0.7502(3) 0.40236(10) 0.58854(13) 0.0212(5) Uani 1 1 d . . . . .
C4 C 1.0362(4) 0.18670(11) 0.70849(17) 0.0219(6) Uani 1 1 d . . . . .
C33 C 0.8372(4) 0.38867(11) 0.42177(16) 0.0202(6) Uani 1 1 d . . . . .
C34 C 0.7529(4) 0.40465(11) 0.35160(16) 0.0199(6) Uani 1 1 d . . . . .
C32 C 0.6009(4) 0.40625(12) 0.60897(17) 0.0236(6) Uani 1 1 d . . . . .
H32 H 0.538841 0.376211 0.611094 0.028 Uiso 1 1 calc R U . . .
C26 C 1.1957(4) 0.38732(12) 0.51691(16) 0.0211(6) Uani 1 1 d . . . . .
H26A H 1.247741 0.387590 0.566293 0.025 Uiso 1 1 calc R U . . .
H26B H 1.244839 0.414645 0.490279 0.025 Uiso 1 1 calc R U . . .
C7 C 1.0190(4) 0.24061(11) 0.68537(16) 0.0211(6) Uani 1 1 d . . . . .
C35 C 0.7647(4) 0.45330(11) 0.32373(16) 0.0210(6) Uani 1 1 d . . . . .
H35 H 0.832296 0.477615 0.348711 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6788(4) 0.46659(12) 0.25998(17) 0.0238(6) Uani 1 1 d . . . . .
H36 H 0.688619 0.499941 0.241869 0.029 Uiso 1 1 calc R U . . .
C27 C 1.0056(4) 0.44051(11) 0.56745(16) 0.0205(6) Uani 1 1 d . . . . .
H27A H 1.038395 0.472382 0.545185 0.025 Uiso 1 1 calc R U . . .
H27B H 1.077233 0.435205 0.611716 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5926(4) 0.21381(12) 0.55760(17) 0.0231(6) Uani 1 1 d . . . . .
H13 H 0.531676 0.184257 0.565344 0.028 Uiso 1 1 calc R U . . .
C25 C 1.2278(4) 0.33700(12) 0.48296(16) 0.0221(6) Uani 1 1 d . . . . .
C28 C 0.8355(4) 0.44547(11) 0.58563(15) 0.0202(6) Uani 1 1 d . . . . .
C15 C 0.6664(4) 0.17614(12) 0.44154(18) 0.0241(6) Uani 1 1 d . . . . .
C3 C 1.1322(4) 0.17219(12) 0.76953(18) 0.0267(7) Uani 1 1 d . . . . .
H3 H 1.183530 0.197278 0.799860 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0601(4) 0.28065(12) 0.73490(17) 0.0234(6) Uani 1 1 d . . . . .
H8 H 1.082985 0.273021 0.784036 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9606(4) 0.14918(13) 0.66494(18) 0.0278(7) Uani 1 1 d . . . . .
H5 H 0.894667 0.158475 0.623133 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4848(4) 0.44720(13) 0.15511(17) 0.0272(7) Uani 1 1 d . . . . .
H40 H 0.507651 0.479739 0.136974 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0668(4) 0.32975(12) 0.71232(16) 0.0213(6) Uani 1 1 d . . . . .
C37 C 0.5776(4) 0.43171(12) 0.22172(16) 0.0228(6) Uani 1 1 d . . . . .
C29 C 0.7756(4) 0.49250(12) 0.60313(16) 0.0232(6) Uani 1 1 d . . . . .
H29 H 0.839557 0.522118 0.600661 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6539(4) 0.36953(12) 0.31306(17) 0.0252(6) Uani 1 1 d . . . . .
H39 H 0.645484 0.336044 0.330916 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5850(4) 0.25441(12) 0.60245(16) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.5333(4) 0.45155(13) 0.62697(19) 0.0279(7) Uani 1 1 d . . . . .
H31 H 0.427329 0.452448 0.641103 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6219(4) 0.49577(12) 0.62422(18) 0.0284(7) Uani 1 1 d . . . . .
H30 H 0.578259 0.527490 0.636474 0.034 Uiso 1 1 calc R U . . .
C23 C 1.3945(4) 0.28102(13) 0.42253(17) 0.0263(7) Uani 1 1 d . . . . .
H23 H 1.488110 0.274583 0.399122 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2837(4) 0.24262(12) 0.43121(17) 0.0249(6) Uani 1 1 d . . . . .
H22 H 1.299772 0.209451 0.413556 0.030 Uiso 1 1 calc R U . . .
C24 C 1.3650(4) 0.32887(12) 0.44885(17) 0.0226(6) Uani 1 1 d . . . . .
H24 H 1.438333 0.355823 0.443535 0.027 Uiso 1 1 calc R U . . .
C10 C 1.1316(4) 0.37108(13) 0.76456(17) 0.0286(7) Uani 1 1 d . . . . .
C2 C 1.1532(5) 0.12098(13) 0.78627(18) 0.0300(7) Uani 1 1 d . . . . .
H2 H 1.219178 0.111264 0.827855 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6903(4) 0.21494(11) 0.49937(17) 0.0220(6) Uani 1 1 d . . . . .
C21 C 1.1506(4) 0.25367(12) 0.46583(17) 0.0242(6) Uani 1 1 d . . . . .
H21 H 1.075944 0.227211 0.471769 0.029 Uiso 1 1 calc R U . . .
C1 C 1.0783(4) 0.08429(13) 0.74245(18) 0.0285(7) Uani 1 1 d . . . . .
H1 H 1.093675 0.049406 0.753661 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5681(4) 0.38267(13) 0.24954(18) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.501716 0.358119 0.224355 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2768(4) 0.43574(13) 0.05183(18) 0.0285(7) Uani 1 1 d . . . . .
C41 C 0.3715(4) 0.42009(13) 0.11763(17) 0.0265(7) Uani 1 1 d . . . . .
H41 H 0.350117 0.387312 0.135362 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7308(4) 0.18552(13) 0.37723(19) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.794018 0.215024 0.372391 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4594(4) 0.25368(12) 0.65662(19) 0.0287(7) Uani 1 1 d . . . . .
C16 C 0.5714(4) 0.13272(13) 0.44749(19) 0.0299(7) Uani 1 1 d . . . . .
H16 H 0.526321 0.125769 0.490804 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7038(5) 0.15246(14) 0.32045(19) 0.0328(7) Uani 1 1 d . . . . .
H19 H 0.749329 0.159047 0.277112 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9816(4) 0.09837(13) 0.68266(19) 0.0305(7) Uani 1 1 d . . . . .
H6 H 0.928659 0.073091 0.653193 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6097(5) 0.10947(14) 0.3271(2) 0.0362(8) Uani 1 1 d . . . . .
H18 H 0.590994 0.086634 0.288207 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5436(5) 0.10002(14) 0.3902(2) 0.0367(8) Uani 1 1 d . . . . .
H17 H 0.478474 0.070847 0.394279 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1597(5) 0.40299(15) 0.01957(19) 0.0329(8) Uani 1 1 d . . . . .
H47 H 0.145163 0.370580 0.039981 0.040 Uiso 1 1 calc R U . . .
C43 C 0.2961(5) 0.48261(15) 0.01926(19) 0.0356(8) Uani 1 1 d . . . . .
H43 H 0.375258 0.505578 0.039532 0.043 Uiso 1 1 calc R U . . .
C44 C 0.2014(5) 0.49615(16) -0.0424(2) 0.0410(9) Uani 1 1 d . . . . .
H44 H 0.216139 0.528248 -0.063660 0.049 Uiso 1 1 calc R U . . .
C46 C 0.0646(5) 0.41695(17) -0.0417(2) 0.0404(9) Uani 1 1 d . . . . .
H46 H -0.015689 0.394462 -0.062185 0.049 Uiso 1 1 calc R U . . .
C45 C 0.0866(5) 0.46355(17) -0.0727(2) 0.0412(9) Uani 1 1 d . . . . .
H45 H 0.022438 0.472996 -0.114942 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb00 O5 2.203(2) . ?
Yb00 O3 2.225(2) . ?
Yb00 O1 2.230(2) . ?
Yb00 O4 2.296(2) . ?
Yb00 O2 2.332(2) . ?
Yb00 N3 2.467(3) . ?
Yb00 N2 2.504(3) . ?
Yb00 N4 2.546(3) . ?
Yb00 C33 3.085(3) . ?
F6 C11 1.339(4) . ?
O2 C7 1.261(4) . ?
F3 C10 1.335(4) . ?
O3 C12 1.273(4) . ?
O4 C14 1.259(4) . ?
O5 C33 1.291(4) . ?
O1 C9 1.266(4) . ?
F5 C11 1.330(4) . ?
F2 C10 1.339(4) . ?
F1 C10 1.332(4) . ?
F4 C11 1.335(4) . ?
N2 C26 1.461(4) . ?
N2 C27 1.476(4) . ?
N2 N1 1.478(3) . ?
N1 C33 1.307(4) . ?
N3 C21 1.351(4) . ?
N3 C25 1.351(4) . ?
N4 C32 1.345(4) . ?
N4 C28 1.346(4) . ?
C4 C3 1.393(5) . ?
C4 C5 1.398(4) . ?
C4 C7 1.490(4) . ?
C33 C34 1.499(4) . ?
C34 C35 1.394(4) . ?
C34 C39 1.399(4) . ?
C32 C31 1.378(5) . ?
C26 C25 1.509(4) . ?
C7 C8 1.430(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.402(4) . ?
C27 C28 1.500(4) . ?
C13 C12 1.370(5) . ?
C13 C14 1.430(5) . ?
C25 C24 1.385(5) . ?
C28 C29 1.389(4) . ?
C15 C20 1.396(5) . ?
C15 C16 1.404(5) . ?
C15 C14 1.495(4) . ?
C3 C2 1.394(5) . ?
C8 C9 1.366(4) . ?
C5 C6 1.388(5) . ?
C40 C41 1.334(5) . ?
C40 C37 1.471(4) . ?
C9 C10 1.533(4) . ?
C37 C38 1.401(4) . ?
C29 C30 1.384(5) . ?
C39 C38 1.381(5) . ?
C12 C11 1.534(4) . ?
C31 C30 1.385(5) . ?
C23 C24 1.387(5) . ?
C23 C22 1.393(5) . ?
C22 C21 1.374(5) . ?
C2 C1 1.383(5) . ?
C1 C6 1.375(5) . ?
C42 C43 1.397(5) . ?
C42 C47 1.400(5) . ?
C42 C41 1.467(5) . ?
C20 C19 1.383(5) . ?
C16 C17 1.385(5) . ?
C19 C18 1.392(5) . ?
C18 C17 1.382(6) . ?
C47 C46 1.388(5) . ?
C43 C44 1.390(5) . ?
C44 C45 1.372(6) . ?
C46 C45 1.381(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Yb00 O3 102.20(8) . . ?
O5 Yb00 O1 138.43(8) . . ?
O3 Yb00 O1 99.71(8) . . ?
O5 Yb00 O4 75.03(8) . . ?
O3 Yb00 O4 75.27(8) . . ?
O1 Yb00 O4 145.30(8) . . ?
O5 Yb00 O2 146.94(8) . . ?
O3 Yb00 O2 77.04(8) . . ?
O1 Yb00 O2 72.58(8) . . ?
O4 Yb00 O2 72.85(8) . . ?
O5 Yb00 N3 85.12(8) . . ?
O3 Yb00 N3 150.95(8) . . ?
O1 Yb00 N3 92.46(8) . . ?
O4 Yb00 N3 79.71(8) . . ?
O2 Yb00 N3 81.70(8) . . ?
O5 Yb00 N2 67.97(8) . . ?
O3 Yb00 N2 141.43(8) . . ?
O1 Yb00 N2 72.83(8) . . ?
O4 Yb00 N2 131.65(8) . . ?
O2 Yb00 N2 131.85(8) . . ?
N3 Yb00 N2 67.44(9) . . ?
O5 Yb00 N4 77.37(8) . . ?
O3 Yb00 N4 75.28(8) . . ?
O1 Yb00 N4 74.66(8) . . ?
O4 Yb00 N4 133.78(8) . . ?
O2 Yb00 N4 132.19(8) . . ?
N3 Yb00 N4 133.65(9) . . ?
N2 Yb00 N4 66.22(9) . . ?
O5 Yb00 C33 20.83(8) . . ?
O3 Yb00 C33 118.22(8) . . ?
O1 Yb00 C33 118.73(8) . . ?
O4 Yb00 C33 92.62(8) . . ?
O2 Yb00 C33 156.18(8) . . ?
N3 Yb00 C33 77.10(8) . . ?
N2 Yb00 C33 47.15(8) . . ?
N4 Yb00 C33 71.42(8) . . ?
C7 O2 Yb00 135.8(2) . . ?
C12 O3 Yb00 132.3(2) . . ?
C14 O4 Yb00 135.6(2) . . ?
C33 O5 Yb00 121.81(19) . . ?
C9 O1 Yb00 133.3(2) . . ?
C26 N2 C27 108.6(2) . . ?
C26 N2 N1 108.4(2) . . ?
C27 N2 N1 106.0(2) . . ?
C26 N2 Yb00 110.02(17) . . ?
C27 N2 Yb00 111.80(18) . . ?
N1 N2 Yb00 111.80(16) . . ?
C33 N1 N2 111.0(2) . . ?
C21 N3 C25 117.0(3) . . ?
C21 N3 Yb00 123.9(2) . . ?
C25 N3 Yb00 119.1(2) . . ?
C32 N4 C28 117.2(3) . . ?
C32 N4 Yb00 124.9(2) . . ?
C28 N4 Yb00 117.9(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C7 122.4(3) . . ?
C5 C4 C7 118.5(3) . . ?
O5 C33 N1 127.2(3) . . ?
O5 C33 C34 115.7(3) . . ?
N1 C33 C34 117.0(3) . . ?
O5 C33 Yb00 37.36(13) . . ?
N1 C33 Yb00 89.86(18) . . ?
C34 C33 Yb00 153.1(2) . . ?
C35 C34 C39 118.2(3) . . ?
C35 C34 C33 123.2(3) . . ?
C39 C34 C33 118.5(3) . . ?
N4 C32 C31 123.4(3) . . ?
N2 C26 C25 112.9(2) . . ?
O2 C7 C8 122.1(3) . . ?
O2 C7 C4 117.7(3) . . ?
C8 C7 C4 120.2(3) . . ?
C36 C35 C34 120.7(3) . . ?
C35 C36 C37 121.2(3) . . ?
N2 C27 C28 111.8(2) . . ?
C12 C13 C14 121.4(3) . . ?
N3 C25 C24 122.7(3) . . ?
N3 C25 C26 115.7(3) . . ?
C24 C25 C26 121.5(3) . . ?
N4 C28 C29 122.7(3) . . ?
N4 C28 C27 117.0(3) . . ?
C29 C28 C27 120.2(3) . . ?
C20 C15 C16 118.8(3) . . ?
C20 C15 C14 118.5(3) . . ?
C16 C15 C14 122.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C9 C8 C7 120.7(3) . . ?
C6 C5 C4 120.1(3) . . ?
C41 C40 C37 126.4(3) . . ?
O1 C9 C8 129.2(3) . . ?
O1 C9 C10 111.0(3) . . ?
C8 C9 C10 119.7(3) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 C40 122.2(3) . . ?
C36 C37 C40 120.1(3) . . ?
C30 C29 C28 119.3(3) . . ?
C38 C39 C34 121.2(3) . . ?
O3 C12 C13 129.5(3) . . ?
O3 C12 C11 111.9(3) . . ?
C13 C12 C11 118.5(3) . . ?
C32 C31 C30 119.2(3) . . ?
C29 C30 C31 118.2(3) . . ?
C24 C23 C22 118.5(3) . . ?
C21 C22 C23 118.6(3) . . ?
C25 C24 C23 119.4(3) . . ?
F1 C10 F3 107.4(3) . . ?
F1 C10 F2 107.5(3) . . ?
F3 C10 F2 106.2(3) . . ?
F1 C10 C9 114.3(3) . . ?
F3 C10 C9 110.6(3) . . ?
F2 C10 C9 110.6(3) . . ?
C1 C2 C3 120.1(3) . . ?
O4 C14 C13 123.0(3) . . ?
O4 C14 C15 116.9(3) . . ?
C13 C14 C15 120.0(3) . . ?
N3 C21 C22 123.8(3) . . ?
C6 C1 C2 119.9(3) . . ?
C39 C38 C37 120.9(3) . . ?
C43 C42 C47 117.4(3) . . ?
C43 C42 C41 123.1(3) . . ?
C47 C42 C41 119.5(3) . . ?
C40 C41 C42 126.6(3) . . ?
C19 C20 C15 120.9(3) . . ?
F5 C11 F4 107.9(3) . . ?
F5 C11 F6 106.6(3) . . ?
F4 C11 F6 107.0(3) . . ?
F5 C11 C12 111.1(3) . . ?
F4 C11 C12 110.2(3) . . ?
F6 C11 C12 113.8(3) . . ?
C17 C16 C15 120.0(3) . . ?
C20 C19 C18 119.7(3) . . ?
C1 C6 C5 120.6(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C17 C16 120.6(3) . . ?
C46 C47 C42 121.3(4) . . ?
C44 C43 C42 121.0(4) . . ?
C45 C44 C43 120.5(4) . . ?
C45 C46 C47 120.0(4) . . ?
C44 C45 C46 119.8(4) . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_exp_19520
_database_code_depnum_ccdc_archive 'CCDC 2032434'
loop_
_audit_author_name
_audit_author_address
'li-rong lin'
;xiamen university
China
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H36 F9 Gd N4 O7'
_chemical_formula_sum            'C49 H36 F9 Gd N4 O7'
_chemical_formula_weight         1121.07

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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.5151(6)
_cell_length_b                   9.7790(3)
_cell_length_c                   19.4887(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.209(2)
_cell_angle_gamma                90
_cell_volume                     4583.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4060
_cell_measurement_theta_min      3.6750
_cell_measurement_theta_max      61.8200

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    10.188
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14702
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.676
_diffrn_reflns_theta_max         62.051
_diffrn_reflns_theta_full        62.051
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7154
_reflns_number_gt                4428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1909P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7154
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1011
_refine_ls_wR_factor_ref         0.3024
_refine_ls_wR_factor_gt          0.2623
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd00 Gd 0.19999(2) 0.25225(7) 0.67822(3) 0.0518(3) Uani 1 1 d . . . . .
O1 O 0.1101(3) 0.1655(8) 0.6793(4) 0.0596(18) Uani 1 1 d . . . . .
O5 O 0.2690(3) 0.3458(8) 0.7691(4) 0.0624(19) Uani 1 1 d . . . . .
O3 O 0.2483(3) 0.4182(8) 0.6245(4) 0.0617(18) Uani 1 1 d . . . . .
O6 O 0.1865(3) 0.0674(9) 0.5987(3) 0.066(2) Uani 1 1 d . . . . .
F3 F -0.0216(3) 0.0441(9) 0.6040(4) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.1373(3) 0.3442(8) 0.5805(3) 0.0560(17) Uani 1 1 d . . . . .
O4 O 0.2902(3) 0.1635(8) 0.6669(4) 0.0640(19) Uani 1 1 d . . . . .
F1 F 0.0127(3) 0.0834(12) 0.7095(4) 0.115(3) Uani 1 1 d . . . . .
F4 F 0.2958(4) 0.6772(10) 0.6429(5) 0.103(3) Uani 1 1 d . . . . .
F2 F 0.0453(3) -0.0753(10) 0.6586(7) 0.130(4) Uani 1 1 d . . . . .
F6 F 0.2810(5) 0.6144(10) 0.5383(4) 0.117(3) Uani 1 1 d . . . . .
O7 O 0.1950(4) 0.1337(10) 0.4916(4) 0.085(3) Uani 1 1 d . . . . .
N3 N 0.2192(4) 0.0391(10) 0.7634(5) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.1587(4) 0.4858(11) 0.7116(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.2219(4) 0.3371(11) 0.8558(4) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.221467 0.346692 0.900561 0.074 Uiso 1 1 calc R U . . .
N2 N 0.1753(4) 0.2785(11) 0.8097(5) 0.061(2) Uani 1 1 d . . . . .
F5 F 0.3629(4) 0.6086(10) 0.5985(6) 0.123(3) Uani 1 1 d . . . . .
F9 F 0.1762(6) -0.1176(12) 0.4466(5) 0.140(4) Uani 1 1 d . . . . .
C28 C 0.1356(4) 0.5001(12) 0.7690(5) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.0940(5) 0.5203(13) 0.4709(6) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.124908 0.550331 0.504730 0.083 Uiso 1 1 calc R U . . .
C4 C 0.0683(4) 0.3952(12) 0.4813(5) 0.055(3) Uani 1 1 d . . . . .
C48 C 0.1850(4) 0.0516(12) 0.5341(6) 0.058(3) Uani 1 1 d . . . . .
C33 C 0.2664(4) 0.3775(13) 0.8303(5) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.1455(6) 0.7270(13) 0.6919(7) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.148366 0.804555 0.663434 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0681(4) 0.1494(11) 0.6311(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.0557(4) 0.2103(12) 0.5650(6) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.023584 0.182152 0.532505 0.067 Uiso 1 1 calc R U . . .
F7 F 0.1941(6) -0.1889(12) 0.5489(6) 0.151(5) Uani 1 1 d . . . . .
C27 C 0.1258(5) 0.3704(13) 0.8051(6) 0.065(3) Uani 1 1 d . . . . .
H27A H 0.092299 0.324067 0.778822 0.078 Uiso 1 1 calc R U . . .
H27B H 0.119548 0.390882 0.852714 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0250(5) 0.0487(14) 0.6491(7) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.1632(5) 0.1428(13) 0.8397(6) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.165312 0.151813 0.890706 0.078 Uiso 1 1 calc R U . . .
H26B H 0.125048 0.113194 0.818212 0.078 Uiso 1 1 calc R U . . .
C32 C 0.1637(4) 0.6013(13) 0.6745(6) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.180504 0.594692 0.634608 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1178(5) 0.6247(13) 0.7892(6) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.101899 0.631637 0.829740 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2978(5) 0.4404(13) 0.6229(6) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.0237(5) 0.3569(16) 0.4312(6) 0.081(4) Uani 1 1 d . . . . .
H3 H 0.005377 0.273356 0.437064 0.097 Uiso 1 1 calc R U . . .
C6 C 0.0755(6) 0.5999(15) 0.4131(6) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.093029 0.684360 0.406835 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2220(5) -0.0629(14) 0.8757(6) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.211623 -0.061099 0.920180 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2044(4) 0.0374(12) 0.8258(5) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.0908(4) 0.3147(11) 0.5459(5) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.0308(5) 0.5540(14) 0.3644(6) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.017891 0.607238 0.323760 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1234(5) 0.7391(12) 0.7501(8) 0.066(3) Uani 1 1 d . . . . .
H30 H 0.111786 0.825961 0.763823 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3096(5) 0.5821(15) 0.5994(7) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.3416(5) 0.3506(15) 0.6413(7) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.378026 0.383557 0.641170 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2549(5) -0.1643(14) 0.8576(7) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.268932 -0.232654 0.891051 0.093 Uiso 1 1 calc R U . . .
F8 F 0.1153(6) -0.1177(13) 0.5124(8) 0.170(5) Uani 1 1 d . . . . .
C49 C 0.1694(7) -0.0881(17) 0.5085(7) 0.089(4) Uani 1 1 d . . . . .
C21 C 0.2511(5) -0.0655(14) 0.7482(6) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.262094 -0.066222 0.704050 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3357(5) 0.2123(16) 0.6602(7) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.0046(6) 0.4341(15) 0.3732(7) 0.082(4) Uani 1 1 d . . . . .
H2 H -0.026510 0.404672 0.339366 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3854(5) 0.1211(17) 0.6730(7) 0.081(4) Uani 1 1 d . . . . .
C22 C 0.2680(7) -0.1698(15) 0.7938(7) 0.083(4) Uani 1 1 d . . . . .
H22 H 0.288505 -0.244601 0.780836 0.099 Uiso 1 1 calc R U . . .
C37 C 0.3981(6) 0.599(2) 0.9565(8) 0.101(5) Uani 1 1 d . . . . .
C34 C 0.3112(5) 0.4462(14) 0.8781(6) 0.070(3) Uani 1 1 d . . . . .
C16 C 0.3797(5) -0.0133(18) 0.6763(8) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.343426 -0.051363 0.670757 0.109 Uiso 1 1 calc R U . . .
C36 C 0.3526(6) 0.5623(18) 0.9812(7) 0.098(5) Uani 1 1 d . . . . .
H36 H 0.350217 0.589734 1.027266 0.118 Uiso 1 1 calc R U . . .
C35 C 0.3101(6) 0.4897(17) 0.9444(6) 0.084(4) Uani 1 1 d . . . . .
H35 H 0.279022 0.468305 0.964846 0.100 Uiso 1 1 calc R U . . .
C39 C 0.3560(6) 0.486(2) 0.8498(8) 0.128(8) Uani 1 1 d . . . . .
H39 H 0.357954 0.461695 0.803153 0.154 Uiso 1 1 calc R U . . .
C20 C 0.4384(7) 0.177(2) 0.6914(10) 0.116(6) Uani 1 1 d . . . . .
H20 H 0.443432 0.273493 0.695232 0.139 Uiso 1 1 calc R U . . .
C40 C 0.4430(8) 0.680(3) 1.0004(9) 0.134(8) Uani 1 1 d . . . . .
H40 H 0.435099 0.709992 1.043651 0.161 Uiso 1 1 calc R U . . .
C17 C 0.4244(8) -0.098(2) 0.6875(9) 0.114(5) Uani 1 1 d . . . . .
H17 H 0.418129 -0.193872 0.686161 0.137 Uiso 1 1 calc R U . . .
C38 C 0.3976(8) 0.561(3) 0.8896(9) 0.147(10) Uani 1 1 d . . . . .
H38 H 0.427822 0.589100 0.868885 0.176 Uiso 1 1 calc R U . . .
C19 C 0.4839(7) 0.089(3) 0.7041(10) 0.125(7) Uani 1 1 d . . . . .
H19 H 0.520378 0.126156 0.715402 0.150 Uiso 1 1 calc R U . . .
C18 C 0.4767(7) -0.053(3) 0.7004(11) 0.126(7) Uani 1 1 d . . . . .
H18 H 0.507478 -0.113656 0.706671 0.151 Uiso 1 1 calc R U . . .
C41 C 0.4888(9) 0.713(3) 0.9895(13) 0.161(11) Uani 1 1 d . . . . .
H41 H 0.496831 0.677445 0.947237 0.193 Uiso 1 1 calc R U . . .
C43 C 0.5250(12) 0.873(3) 1.0868(13) 0.203(16) Uani 1 1 d . . . . .
H43 H 0.489263 0.880258 1.098416 0.244 Uiso 1 1 calc R U . . .
C42 C 0.5320(10) 0.795(3) 1.0276(11) 0.151(10) Uani 1 1 d . . . . .
C45 C 0.6195(13) 0.940(4) 1.1073(13) 0.204(17) Uani 1 1 d . . . . .
H45 H 0.649592 0.990685 1.133464 0.245 Uiso 1 1 calc R U . . .
C46 C 0.6272(9) 0.871(3) 1.0506(12) 0.151(10) Uani 1 1 d . . . . .
H46 H 0.661985 0.873093 1.035952 0.181 Uiso 1 1 calc R U . . .
C44 C 0.5704(14) 0.940(4) 1.1284(12) 0.218(18) Uani 1 1 d . . . . .
H44 H 0.566545 0.985032 1.170470 0.262 Uiso 1 1 calc R U . . .
C47 C 0.5832(11) 0.797(3) 1.0144(14) 0.174(12) Uani 1 1 d . . . . .
H47 H 0.589892 0.743109 0.976513 0.208 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd00 O6 2.362(8) . ?
Gd00 O1 2.364(7) . ?
Gd00 O3 2.370(7) . ?
Gd00 O2 2.379(6) . ?
Gd00 O5 2.382(7) . ?
Gd00 O4 2.425(7) . ?
Gd00 N4 2.631(10) . ?
Gd00 N3 2.649(10) . ?
Gd00 N2 2.756(9) . ?
O1 C9 1.263(12) . ?
O5 C33 1.246(12) . ?
O3 C12 1.239(13) . ?
O6 C48 1.262(13) . ?
F3 C10 1.300(14) . ?
O2 C7 1.241(12) . ?
O4 C14 1.243(14) . ?
F1 C10 1.314(14) . ?
F4 C11 1.346(16) . ?
F2 C10 1.310(16) . ?
F6 C11 1.298(16) . ?
O7 C48 1.212(14) . ?
N3 C25 1.334(13) . ?
N3 C21 1.356(16) . ?
N4 C28 1.357(13) . ?
N4 C32 1.359(15) . ?
N1 C33 1.342(13) . ?
N1 N2 1.429(13) . ?
N1 H1A 0.8800 . ?
N2 C27 1.498(15) . ?
N2 C26 1.504(15) . ?
F5 C11 1.334(14) . ?
F9 C49 1.281(16) . ?
C28 C29 1.376(16) . ?
C28 C27 1.491(17) . ?
C5 C6 1.371(17) . ?
C5 C4 1.408(16) . ?
C5 H5 0.9500 . ?
C4 C3 1.369(16) . ?
C4 C7 1.497(15) . ?
C48 C49 1.479(19) . ?
C33 C34 1.459(16) . ?
C31 C30 1.35(2) . ?
C31 C32 1.372(17) . ?
C31 H31 0.9500 . ?
C9 C8 1.397(15) . ?
C9 C10 1.534(15) . ?
C8 C7 1.430(15) . ?
C8 H8 0.9500 . ?
F7 C49 1.331(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 C25 1.504(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C32 H32 0.9500 . ?
C29 C30 1.375(17) . ?
C29 H29 0.9500 . ?
C12 C13 1.379(18) . ?
C12 C11 1.505(18) . ?
C3 C2 1.365(19) . ?
C3 H3 0.9500 . ?
C6 C1 1.378(19) . ?
C6 H6 0.9500 . ?
C24 C23 1.367(18) . ?
C24 C25 1.390(16) . ?
C24 H24 0.9500 . ?
C1 C2 1.364(18) . ?
C1 H1 0.9500 . ?
C30 H30 0.9500 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9500 . ?
C23 C22 1.344(18) . ?
C23 H23 0.9500 . ?
F8 C49 1.374(19) . ?
C21 C22 1.364(18) . ?
C21 H21 0.9500 . ?
C14 C15 1.492(18) . ?
C2 H2 0.9500 . ?
C15 C16 1.33(2) . ?
C15 C20 1.39(2) . ?
C22 H22 0.9500 . ?
C37 C36 1.347(19) . ?
C37 C38 1.35(2) . ?
C37 C40 1.48(2) . ?
C34 C35 1.364(16) . ?
C34 C39 1.378(18) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9500 . ?
C36 C35 1.346(19) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C39 C38 1.37(2) . ?
C39 H39 0.9500 . ?
C20 C19 1.39(3) . ?
C20 H20 0.9500 . ?
C40 C41 1.23(3) . ?
C40 H40 0.9500 . ?
C17 C18 1.33(3) . ?
C17 H17 0.9500 . ?
C38 H38 0.9500 . ?
C19 C18 1.40(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C41 C42 1.42(3) . ?
C41 H41 0.9500 . ?
C43 C44 1.41(3) . ?
C43 C42 1.42(3) . ?
C43 H43 0.9500 . ?
C42 C47 1.33(3) . ?
C45 C46 1.34(4) . ?
C45 C44 1.34(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.37(3) . ?
C46 H46 0.9500 . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?

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
O6 Gd00 O1 73.7(3) . . ?
O6 Gd00 O3 104.6(3) . . ?
O1 Gd00 O3 142.8(3) . . ?
O6 Gd00 O2 77.2(3) . . ?
O1 Gd00 O2 71.7(2) . . ?
O3 Gd00 O2 71.8(2) . . ?
O6 Gd00 O5 140.4(3) . . ?
O1 Gd00 O5 131.3(2) . . ?
O3 Gd00 O5 73.8(3) . . ?
O2 Gd00 O5 134.8(3) . . ?
O6 Gd00 O4 71.3(3) . . ?
O1 Gd00 O4 137.7(3) . . ?
O3 Gd00 O4 70.3(3) . . ?
O2 Gd00 O4 121.4(2) . . ?
O5 Gd00 O4 71.1(3) . . ?
O6 Gd00 N4 144.6(3) . . ?
O1 Gd00 N4 84.6(3) . . ?
O3 Gd00 N4 76.3(3) . . ?
O2 Gd00 N4 69.5(3) . . ?
O5 Gd00 N4 74.6(3) . . ?
O4 Gd00 N4 137.3(3) . . ?
O6 Gd00 N3 78.1(3) . . ?
O1 Gd00 N3 76.4(3) . . ?
O3 Gd00 N3 140.6(3) . . ?
O2 Gd00 N3 143.9(3) . . ?
O5 Gd00 N3 79.8(3) . . ?
O4 Gd00 N3 73.8(3) . . ?
N4 Gd00 N3 123.9(3) . . ?
O6 Gd00 N2 130.8(3) . . ?
O1 Gd00 N2 69.6(3) . . ?
O3 Gd00 N2 124.4(3) . . ?
O2 Gd00 N2 119.0(3) . . ?
O5 Gd00 N2 61.7(2) . . ?
O4 Gd00 N2 119.1(3) . . ?
N4 Gd00 N2 61.6(3) . . ?
N3 Gd00 N2 62.3(3) . . ?
C9 O1 Gd00 131.7(6) . . ?
C33 O5 Gd00 130.2(6) . . ?
C12 O3 Gd00 135.0(8) . . ?
C48 O6 Gd00 136.2(8) . . ?
C7 O2 Gd00 136.8(7) . . ?
C14 O4 Gd00 136.4(9) . . ?
C25 N3 C21 117.4(10) . . ?
C25 N3 Gd00 122.3(8) . . ?
C21 N3 Gd00 119.7(7) . . ?
C28 N4 C32 116.7(11) . . ?
C28 N4 Gd00 122.4(8) . . ?
C32 N4 Gd00 120.7(7) . . ?
C33 N1 N2 119.5(8) . . ?
C33 N1 H1A 120.3 . . ?
N2 N1 H1A 120.3 . . ?
N1 N2 C27 109.6(9) . . ?
N1 N2 C26 107.7(8) . . ?
C27 N2 C26 109.4(9) . . ?
N1 N2 Gd00 109.2(6) . . ?
C27 N2 Gd00 108.8(6) . . ?
C26 N2 Gd00 112.0(7) . . ?
N4 C28 C29 122.1(11) . . ?
N4 C28 C27 115.6(10) . . ?
C29 C28 C27 122.0(10) . . ?
C6 C5 C4 121.8(12) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C3 C4 C5 116.9(11) . . ?
C3 C4 C7 124.6(11) . . ?
C5 C4 C7 118.5(10) . . ?
O7 C48 O6 129.1(11) . . ?
O7 C48 C49 117.0(11) . . ?
O6 C48 C49 113.9(11) . . ?
O5 C33 N1 118.6(10) . . ?
O5 C33 C34 123.6(9) . . ?
N1 C33 C34 117.6(9) . . ?
C30 C31 C32 119.2(12) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
O1 C9 C8 129.3(10) . . ?
O1 C9 C10 114.1(9) . . ?
C8 C9 C10 116.7(10) . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C28 C27 N2 109.6(9) . . ?
C28 C27 H27A 109.7 . . ?
N2 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N2 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
F3 C10 F2 108.9(12) . . ?
F3 C10 F1 106.8(9) . . ?
F2 C10 F1 105.1(11) . . ?
F3 C10 C9 114.9(10) . . ?
F2 C10 C9 111.5(9) . . ?
F1 C10 C9 109.2(11) . . ?
C25 C26 N2 110.1(9) . . ?
C25 C26 H26A 109.6 . . ?
N2 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
N2 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
N4 C32 C31 123.0(11) . . ?
N4 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C30 C29 C28 119.5(11) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O3 C12 C13 126.8(12) . . ?
O3 C12 C11 114.6(11) . . ?
C13 C12 C11 118.7(11) . . ?
C2 C3 C4 122.5(13) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C6 C1 118.2(13) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C23 C24 C25 116.8(11) . . ?
C23 C24 H24 121.6 . . ?
C25 C24 H24 121.6 . . ?
N3 C25 C24 123.0(11) . . ?
N3 C25 C26 117.8(9) . . ?
C24 C25 C26 119.0(10) . . ?
O2 C7 C8 124.2(9) . . ?
O2 C7 C4 118.9(9) . . ?
C8 C7 C4 117.0(9) . . ?
C2 C1 C6 121.7(11) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C31 C30 C29 119.4(11) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
F6 C11 F5 107.2(11) . . ?
F6 C11 F4 104.6(12) . . ?
F5 C11 F4 104.0(11) . . ?
F6 C11 C12 113.7(11) . . ?
F5 C11 C12 115.4(12) . . ?
F4 C11 C12 110.9(10) . . ?
C12 C13 C14 124.2(12) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C22 C23 C24 121.7(13) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
F9 C49 F7 105.2(13) . . ?
F9 C49 F8 107.9(14) . . ?
F7 C49 F8 98.4(15) . . ?
F9 C49 C48 116.9(14) . . ?
F7 C49 C48 115.2(12) . . ?
F8 C49 C48 111.4(12) . . ?
N3 C21 C22 122.4(11) . . ?
N3 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
O4 C14 C13 122.2(12) . . ?
O4 C14 C15 118.3(14) . . ?
C13 C14 C15 119.5(12) . . ?
C1 C2 C3 119.0(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C16 C15 C20 118.8(14) . . ?
C16 C15 C14 120.7(14) . . ?
C20 C15 C14 119.9(16) . . ?
C23 C22 C21 118.5(13) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C36 C37 C38 114.9(14) . . ?
C36 C37 C40 120.6(14) . . ?
C38 C37 C40 124.5(15) . . ?
C35 C34 C39 117.0(13) . . ?
C35 C34 C33 126.8(11) . . ?
C39 C34 C33 115.7(11) . . ?
C15 C16 C17 121.5(14) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C35 C36 C37 123.9(13) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 H36 118.1 . . ?
C36 C35 C34 120.9(13) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C38 C39 C34 119.3(14) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
C15 C20 C19 118(2) . . ?
C15 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C41 C40 C37 130(2) . . ?
C41 C40 H40 114.9 . . ?
C37 C40 H40 114.9 . . ?
C18 C17 C16 123.1(19) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C37 C38 C39 123.9(15) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C20 C19 C18 121.1(18) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C18 C19 116.4(17) . . ?
C17 C18 H18 121.8 . . ?
C19 C18 H18 121.8 . . ?
C40 C41 C42 133(2) . . ?
C40 C41 H41 113.7 . . ?
C42 C41 H41 113.7 . . ?
C44 C43 C42 121(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C47 C42 C41 123(3) . . ?
C47 C42 C43 115(2) . . ?
C41 C42 C43 122(2) . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 118(2) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
C45 C44 C43 119(3) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C42 C47 C46 126(3) . . ?
C42 C47 H47 117.1 . . ?
C46 C47 H47 117.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O7 0.88 2.01 2.865(12) 162.3 4_566 yes
C27 H27A O1 0.99 2.59 3.131(14) 114.7 . yes
C32 H32 O3 0.95 2.43 3.041(15) 121.8 . yes
C29 H29 F9 0.95 2.63 3.124(15) 113.0 4_566 yes
C24 H24 F6 0.95 2.63 3.257(14) 123.5 4_566 yes
C21 H21 O4 0.95 2.50 3.005(15) 113.5 . yes

_refine_diff_density_max         1.722
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_exp_483
_database_code_depnum_ccdc_archive 'CCDC 2032432'
loop_
_audit_author_name
_audit_author_address
'li-rong lin'
;xiamen university
China
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H36 F9 N4 Nd O7'
_chemical_formula_sum            'C49 H36 F9 N4 Nd O7'
_chemical_formula_weight         1108.06

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'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.6107(4)
_cell_length_b                   9.7759(2)
_cell_length_c                   19.0276(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.458(2)
_cell_angle_gamma                90
_cell_volume                     4501.84(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10578
_cell_measurement_theta_min      3.6310
_cell_measurement_theta_max      76.1440

_exptl_crystal_description       block
_exptl_crystal_colour            Lavender
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             2220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.643
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31152
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         78.138
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9307
_reflns_number_gt                7020
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1471P)²+7.2665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9307
_refine_ls_number_parameters     631
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2544
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd00 Nd 0.19955(2) 0.24300(4) 0.67569(3) 0.06581(19) Uani 1 1 d . . . . .
F2 F -0.02132(19) 0.0280(5) 0.5998(3) 0.0892(13) Uani 1 1 d . . . . .
O2 O 0.13446(19) 0.3400(5) 0.5766(3) 0.0661(11) Uani 1 1 d . . . . .
O1 O 0.10798(18) 0.1589(5) 0.6798(3) 0.0677(12) Uani 1 1 d . . . . .
O5 O 0.2699(2) 0.3378(6) 0.7711(3) 0.0735(13) Uani 1 1 d . . . . .
F3 F 0.0451(2) -0.0819(5) 0.6622(4) 0.129(2) Uani 1 1 d . . . . .
O3 O 0.2495(2) 0.4134(5) 0.6212(3) 0.0742(13) Uani 1 1 d . . . . .
N3 N 0.2191(2) 0.0333(6) 0.7682(3) 0.0679(14) Uani 1 1 d . . . . .
F1 F 0.0074(2) 0.0837(7) 0.7080(3) 0.1062(17) Uani 1 1 d . . . . .
O4 O 0.29072(19) 0.1525(5) 0.6625(3) 0.0721(12) Uani 1 1 d . . . . .
N4 N 0.1595(2) 0.4831(6) 0.7130(3) 0.0695(14) Uani 1 1 d . . . . .
N2 N 0.1751(3) 0.2749(6) 0.8138(4) 0.0692(15) Uani 1 1 d . . . . .
F5 F 0.2996(3) 0.6686(6) 0.6527(4) 0.119(2) Uani 1 1 d . . . . .
F4 F 0.2871(3) 0.6200(7) 0.5442(4) 0.136(3) Uani 1 1 d . . . . .
O6 O 0.1838(2) 0.0368(7) 0.5999(3) 0.0877(16) Uani 1 1 d . . . . .
N1 N 0.2211(2) 0.3344(7) 0.8603(3) 0.0703(15) Uani 1 1 d . . . . .
H1 H 0.220108 0.349110 0.905638 0.084 Uiso 1 1 calc R U . . .
F6 F 0.3670(3) 0.6071(7) 0.6058(4) 0.130(2) Uani 1 1 d . . . . .
O7 O 0.1966(3) 0.1348(7) 0.5025(5) 0.121(3) Uani 1 1 d . . . . .
C9 C 0.0672(3) 0.1433(6) 0.6294(4) 0.0615(15) Uani 1 1 d . . . . .
C48 C 0.1856(3) 0.0359(7) 0.5360(4) 0.0629(15) Uani 1 1 d . . . . .
C5 C 0.0899(3) 0.5234(7) 0.4714(4) 0.0681(17) Uani 1 1 d . . . . .
H5 H 0.120043 0.553350 0.506432 0.082 Uiso 1 1 calc R U . . .
C4 C 0.0649(3) 0.3958(7) 0.4787(4) 0.0610(15) Uani 1 1 d . . . . .
C28 C 0.1370(3) 0.4963(7) 0.7715(4) 0.0685(17) Uani 1 1 d . . . . .
C10 C 0.0239(3) 0.0423(8) 0.6489(5) 0.0733(19) Uani 1 1 d . . . . .
C31 C 0.1476(3) 0.7253(7) 0.6935(6) 0.077(2) Uani 1 1 d . . . . .
H31 H 0.151073 0.803551 0.665101 0.092 Uiso 1 1 calc R U . . .
C32 C 0.1648(3) 0.5980(7) 0.6741(5) 0.0725(18) Uani 1 1 d . . . . .
H32 H 0.180718 0.590461 0.632374 0.087 Uiso 1 1 calc R U . . .
C7 C 0.0877(3) 0.3100(7) 0.5419(4) 0.0622(15) Uani 1 1 d . . . . .
C21 C 0.2515(3) -0.0721(8) 0.7538(5) 0.0734(18) Uani 1 1 d . . . . .
H21 H 0.262035 -0.076237 0.708265 0.088 Uiso 1 1 calc R U . . .
C8 C 0.0545(3) 0.2045(7) 0.5636(4) 0.0638(16) Uani 1 1 d . . . . .
H8 H 0.022451 0.175554 0.531442 0.077 Uiso 1 1 calc R U . . .
C33 C 0.2659(3) 0.3672(8) 0.8329(4) 0.0716(18) Uani 1 1 d . . . . .
C25 C 0.2035(3) 0.0340(8) 0.8322(4) 0.0702(18) Uani 1 1 d . . . . .
C3 C 0.0203(3) 0.3581(9) 0.4281(4) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.002020 0.274330 0.433688 0.094 Uiso 1 1 calc R U . . .
C6 C 0.0704(4) 0.6043(9) 0.4134(4) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.087708 0.689599 0.408141 0.099 Uiso 1 1 calc R U . . .
C26 C 0.1628(3) 0.1417(8) 0.8444(5) 0.0731(18) Uani 1 1 d . . . . .
H26A H 0.125128 0.112307 0.822257 0.088 Uiso 1 1 calc R U . . .
H26B H 0.163909 0.152274 0.896395 0.088 Uiso 1 1 calc R U . . .
C22 C 0.2697(3) -0.1736(9) 0.8034(5) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.292111 -0.246173 0.791693 0.095 Uiso 1 1 calc R U . . .
C14 C 0.3367(3) 0.2070(9) 0.6601(4) 0.0724(18) Uani 1 1 d . . . . .
C23 C 0.2552(3) -0.1685(9) 0.8681(5) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.268325 -0.236317 0.902877 0.099 Uiso 1 1 calc R U . . .
C27 C 0.1276(3) 0.3687(8) 0.8098(5) 0.0738(19) Uani 1 1 d . . . . .
H27A H 0.122107 0.391467 0.858691 0.089 Uiso 1 1 calc R U . . .
H27B H 0.093783 0.322947 0.784554 0.089 Uiso 1 1 calc R U . . .
C24 C 0.2209(3) -0.0633(9) 0.8845(5) 0.080(2) Uani 1 1 d . . . . .
H24 H 0.209976 -0.058853 0.929835 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1201(3) 0.6217(8) 0.7932(5) 0.082(2) Uani 1 1 d . . . . .
H29 H 0.104556 0.628229 0.835254 0.098 Uiso 1 1 calc R U . . .
C30 C 0.1257(4) 0.7363(8) 0.7541(6) 0.082(2) Uani 1 1 d . . . . .
H30 H 0.114457 0.822914 0.769012 0.099 Uiso 1 1 calc R U . . .
C13 C 0.3438(3) 0.3456(10) 0.6425(5) 0.080(2) Uani 1 1 d . . . . .
H13 H 0.380269 0.378448 0.643204 0.096 Uiso 1 1 calc R U . . .
C2 C 0.0015(4) 0.4383(11) 0.3696(4) 0.088(2) Uani 1 1 d . . . . .
H2 H -0.028247 0.408149 0.333966 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3001(3) 0.4354(9) 0.6243(4) 0.0752(19) Uani 1 1 d . . . . .
C34 C 0.3110(3) 0.4429(8) 0.8795(4) 0.0717(18) Uani 1 1 d . . . . .
C1 C 0.0263(4) 0.5640(10) 0.3629(5) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.012841 0.621810 0.323416 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3131(3) 0.5844(9) 0.6058(5) 0.081(2) Uani 1 1 d . . . . .
F8 F 0.1742(6) -0.1219(11) 0.4450(5) 0.201(5) Uani 1 1 d . U . . .
C15 C 0.3868(3) 0.1159(10) 0.6754(5) 0.085(2) Uani 1 1 d . . . . .
C35 C 0.3094(3) 0.4885(10) 0.9473(5) 0.087(2) Uani 1 1 d . . . . .
H35 H 0.278263 0.466829 0.968400 0.104 Uiso 1 1 calc R U . . .
C49 C 0.1746(5) -0.0739(15) 0.4998(6) 0.127(5) Uani 1 1 d . U . . .
C36 C 0.3518(4) 0.5653(12) 0.9858(5) 0.096(3) Uani 1 1 d . . . . .
H36 H 0.348978 0.596107 1.032338 0.115 Uiso 1 1 calc R U . . .
F7 F 0.1950(6) -0.2028(12) 0.5472(6) 0.195(5) Uani 1 1 d . . . . .
C16 C 0.3804(4) -0.0223(11) 0.6786(6) 0.103(3) Uani 1 1 d . . . . .
H16 H 0.344158 -0.059408 0.671241 0.123 Uiso 1 1 calc R U . . .
C37 C 0.3977(4) 0.5977(13) 0.9581(6) 0.106(3) Uani 1 1 d . . . . .
C20 C 0.4399(4) 0.1680(16) 0.6941(7) 0.120(4) Uani 1 1 d . . . . .
H20 H 0.445475 0.264198 0.696468 0.144 Uiso 1 1 calc R U . . .
F9 F 0.1155(6) -0.1339(12) 0.5149(7) 0.218(5) Uani 1 1 d . . . . .
C39 C 0.3560(4) 0.4821(17) 0.8493(6) 0.133(5) Uani 1 1 d . . . . .
H39 H 0.357171 0.459347 0.801099 0.160 Uiso 1 1 calc R U . . .
C18 C 0.4773(5) -0.0555(15) 0.7046(8) 0.135(4) Uani 1 1 d . . . . .
H18 H 0.508573 -0.114075 0.710050 0.162 Uiso 1 1 calc R U . . .
C40 C 0.4419(6) 0.678(2) 1.0011(7) 0.144(6) Uani 1 1 d . . . . .
H40 H 0.434619 0.714188 1.044838 0.173 Uiso 1 1 calc R U . . .
C17 C 0.4253(5) -0.1105(13) 0.6921(7) 0.124(4) Uani 1 1 d . . . . .
H17 H 0.420083 -0.206761 0.692750 0.149 Uiso 1 1 calc R U . . .
C42 C 0.5320(7) 0.7901(18) 1.0287(8) 0.136(5) Uani 1 1 d . . . . .
C38 C 0.3985(5) 0.553(2) 0.8889(7) 0.160(7) Uani 1 1 d . . . . .
H38 H 0.430021 0.573002 0.868311 0.192 Uiso 1 1 calc R U . . .
C19 C 0.4846(5) 0.0815(16) 0.7092(8) 0.129(4) Uani 1 1 d . . . . .
H19 H 0.520683 0.118130 0.722928 0.155 Uiso 1 1 calc R U . . .
C41 C 0.4886(7) 0.705(2) 0.9859(8) 0.175(8) Uani 1 1 d . . . . .
H41 H 0.496553 0.666557 0.943075 0.210 Uiso 1 1 calc R U . . .
C44 C 0.5705(11) 0.947(3) 1.1197(11) 0.289(19) Uani 1 1 d . . . . .
H44 H 0.566000 1.007713 1.157213 0.347 Uiso 1 1 calc R U . . .
C43 C 0.5239(9) 0.874(3) 1.0842(9) 0.209(11) Uani 1 1 d . . . . .
H43 H 0.488745 0.881769 1.097902 0.251 Uiso 1 1 calc R U . . .
C45 C 0.6209(9) 0.934(2) 1.1025(9) 0.188(9) Uani 1 1 d . U . . .
H45 H 0.652138 0.972404 1.132711 0.226 Uiso 1 1 calc R U . . .
C46 C 0.6271(8) 0.870(2) 1.0463(8) 0.190(9) Uani 1 1 d . U . . .
H46 H 0.659885 0.880385 1.026991 0.228 Uiso 1 1 calc R U . . .
C47 C 0.5839(7) 0.7849(19) 1.0136(10) 0.155(7) Uani 1 1 d . . . . .
H47 H 0.591268 0.720268 0.979315 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd00 O3 2.414(5) . ?
Nd00 O1 2.414(4) . ?
Nd00 O2 2.434(5) . ?
Nd00 O5 2.451(5) . ?
Nd00 O4 2.467(5) . ?
Nd00 O6 2.467(7) . ?
Nd00 N3 2.688(6) . ?
Nd00 N4 2.692(6) . ?
Nd00 N2 2.818(7) . ?
F2 C10 1.323(9) . ?
O2 C7 1.252(8) . ?
O1 C9 1.266(8) . ?
O5 C33 1.230(9) . ?
F3 C10 1.328(9) . ?
O3 C12 1.254(9) . ?
N3 C25 1.342(10) . ?
N3 C21 1.361(9) . ?
F1 C10 1.327(10) . ?
O4 C14 1.259(9) . ?
N4 C28 1.335(9) . ?
N4 C32 1.365(9) . ?
N2 N1 1.427(9) . ?
N2 C27 1.477(10) . ?
N2 C26 1.479(9) . ?
F5 C11 1.301(10) . ?
F4 C11 1.278(11) . ?
O6 C48 1.226(8) . ?
N1 C33 1.341(9) . ?
N1 H1 0.8800 . ?
F6 C11 1.345(10) . ?
O7 C48 1.215(9) . ?
C9 C8 1.372(10) . ?
C9 C10 1.546(9) . ?
C48 C49 1.278(13) . ?
C5 C6 1.371(11) . ?
C5 C4 1.408(9) . ?
C5 H5 0.9500 . ?
C4 C3 1.374(10) . ?
C4 C7 1.490(10) . ?
C28 C29 1.382(11) . ?
C28 C27 1.483(10) . ?
C31 C30 1.362(15) . ?
C31 C32 1.386(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C7 C8 1.423(10) . ?
C21 C22 1.386(11) . ?
C21 H21 0.9500 . ?
C8 H8 0.9500 . ?
C33 C34 1.486(11) . ?
C25 C24 1.387(11) . ?
C25 C26 1.499(11) . ?
C3 C2 1.371(12) . ?
C3 H3 0.9500 . ?
C6 C1 1.369(13) . ?
C6 H6 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C22 C23 1.344(12) . ?
C22 H22 0.9500 . ?
C14 C13 1.414(12) . ?
C14 C15 1.505(12) . ?
C23 C24 1.401(12) . ?
C23 H23 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C24 H24 0.9500 . ?
C29 C30 1.365(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C13 C12 1.383(12) . ?
C13 H13 0.9500 . ?
C2 C1 1.389(13) . ?
C2 H2 0.9500 . ?
C12 C11 1.545(11) . ?
C34 C35 1.374(12) . ?
C34 C39 1.391(12) . ?
C1 H1A 0.9500 . ?
F8 C49 1.141(12) . ?
C15 C16 1.363(14) . ?
C15 C20 1.388(14) . ?
C35 C36 1.382(13) . ?
C35 H35 0.9500 . ?
C49 F7 1.578(18) . ?
C49 F9 1.640(19) . ?
C36 C37 1.369(13) . ?
C36 H36 0.9500 . ?
C16 C17 1.389(14) . ?
C16 H16 0.9500 . ?
C37 C38 1.390(15) . ?
C37 C40 1.466(16) . ?
C20 C19 1.375(17) . ?
C20 H20 0.9500 . ?
C39 C38 1.362(15) . ?
C39 H39 0.9500 . ?
C18 C19 1.351(18) . ?
C18 C17 1.368(18) . ?
C18 H18 0.9500 . ?
C40 C41 1.261(19) . ?
C40 H40 0.9500 . ?
C17 H17 0.9500 . ?
C42 C47 1.36(2) . ?
C42 C43 1.38(3) . ?
C42 C41 1.477(19) . ?
C38 H38 0.9500 . ?
C19 H19 0.9500 . ?
C41 H41 0.9500 . ?
C44 C45 1.35(3) . ?
C44 C43 1.42(2) . ?
C44 H44 0.9500 . ?
C43 H43 0.9500 . ?
C45 C46 1.27(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.41(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?

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
O3 Nd00 O1 143.22(16) . . ?
O3 Nd00 O2 73.36(16) . . ?
O1 Nd00 O2 70.78(16) . . ?
O3 Nd00 O5 73.21(18) . . ?
O1 Nd00 O5 129.95(17) . . ?
O2 Nd00 O5 134.70(18) . . ?
O3 Nd00 O4 70.10(17) . . ?
O1 Nd00 O4 138.87(18) . . ?
O2 Nd00 O4 122.93(17) . . ?
O5 Nd00 O4 71.24(17) . . ?
O3 Nd00 O6 110.54(18) . . ?
O1 Nd00 O6 72.08(18) . . ?
O2 Nd00 O6 81.62(18) . . ?
O5 Nd00 O6 139.15(18) . . ?
O4 Nd00 O6 72.35(17) . . ?
O3 Nd00 N3 139.71(17) . . ?
O1 Nd00 N3 77.07(16) . . ?
O2 Nd00 N3 144.99(16) . . ?
O5 Nd00 N3 77.55(18) . . ?
O4 Nd00 N3 74.65(17) . . ?
O6 Nd00 N3 75.5(2) . . ?
O3 Nd00 N4 75.61(17) . . ?
O1 Nd00 N4 84.21(17) . . ?
O2 Nd00 N4 69.11(18) . . ?
O5 Nd00 N4 73.62(18) . . ?
O4 Nd00 N4 136.35(17) . . ?
O6 Nd00 N4 147.20(18) . . ?
N3 Nd00 N4 121.52(19) . . ?
O3 Nd00 N2 122.42(18) . . ?
O1 Nd00 N2 69.43(18) . . ?
O2 Nd00 N2 117.25(17) . . ?
O5 Nd00 N2 60.56(18) . . ?
O4 Nd00 N2 119.12(18) . . ?
O6 Nd00 N2 126.71(19) . . ?
N3 Nd00 N2 61.07(18) . . ?
N4 Nd00 N2 60.46(19) . . ?
C7 O2 Nd00 136.8(4) . . ?
C9 O1 Nd00 129.3(4) . . ?
C33 O5 Nd00 128.9(5) . . ?
C12 O3 Nd00 132.7(5) . . ?
C25 N3 C21 117.5(6) . . ?
C25 N3 Nd00 122.9(5) . . ?
C21 N3 Nd00 119.2(5) . . ?
C14 O4 Nd00 133.8(5) . . ?
C28 N4 C32 117.9(7) . . ?
C28 N4 Nd00 122.1(5) . . ?
C32 N4 Nd00 119.9(5) . . ?
N1 N2 C27 108.1(6) . . ?
N1 N2 C26 108.1(6) . . ?
C27 N2 C26 110.5(6) . . ?
N1 N2 Nd00 110.1(4) . . ?
C27 N2 Nd00 108.7(5) . . ?
C26 N2 Nd00 111.3(5) . . ?
C48 O6 Nd00 123.8(5) . . ?
C33 N1 N2 118.2(6) . . ?
C33 N1 H1 120.9 . . ?
N2 N1 H1 120.9 . . ?
O1 C9 C8 131.0(6) . . ?
O1 C9 C10 112.5(6) . . ?
C8 C9 C10 116.4(6) . . ?
O7 C48 O6 124.4(8) . . ?
O7 C48 C49 115.6(10) . . ?
O6 C48 C49 119.9(10) . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 C7 123.4(7) . . ?
C5 C4 C7 118.1(6) . . ?
N4 C28 C29 121.8(7) . . ?
N4 C28 C27 116.9(6) . . ?
C29 C28 C27 121.2(7) . . ?
F2 C10 F1 106.5(6) . . ?
F2 C10 F3 106.8(7) . . ?
F1 C10 F3 106.7(7) . . ?
F2 C10 C9 115.2(6) . . ?
F1 C10 C9 109.8(6) . . ?
F3 C10 C9 111.4(6) . . ?
C30 C31 C32 118.9(8) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
N4 C32 C31 122.0(8) . . ?
N4 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O2 C7 C8 122.5(7) . . ?
O2 C7 C4 118.0(6) . . ?
C8 C7 C4 119.4(6) . . ?
N3 C21 C22 122.3(8) . . ?
N3 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C9 C8 C7 122.3(6) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
O5 C33 N1 121.9(7) . . ?
O5 C33 C34 120.4(7) . . ?
N1 C33 C34 117.7(7) . . ?
N3 C25 C24 123.0(7) . . ?
N3 C25 C26 117.0(7) . . ?
C24 C25 C26 119.9(7) . . ?
C2 C3 C4 121.7(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C1 C6 C5 121.0(8) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N2 C26 C25 111.5(6) . . ?
N2 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C23 C22 C21 119.4(8) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O4 C14 C13 124.4(7) . . ?
O4 C14 C15 116.9(8) . . ?
C13 C14 C15 118.7(7) . . ?
C22 C23 C24 120.1(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N2 C27 C28 110.9(6) . . ?
N2 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C25 C24 C23 117.7(8) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C30 C29 C28 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.4(8) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C12 C13 C14 122.9(7) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O3 C12 C13 128.5(8) . . ?
O3 C12 C11 113.3(7) . . ?
C13 C12 C11 118.2(7) . . ?
C35 C34 C39 117.3(8) . . ?
C35 C34 C33 125.2(7) . . ?
C39 C34 C33 117.1(8) . . ?
C6 C1 C2 119.7(8) . . ?
C6 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
F4 C11 F5 108.0(9) . . ?
F4 C11 F6 106.5(8) . . ?
F5 C11 F6 105.7(7) . . ?
F4 C11 C12 112.1(7) . . ?
F5 C11 C12 110.6(7) . . ?
F6 C11 C12 113.6(8) . . ?
C16 C15 C20 117.6(10) . . ?
C16 C15 C14 119.9(8) . . ?
C20 C15 C14 122.2(10) . . ?
C34 C35 C36 121.7(8) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
F8 C49 C48 143.4(18) . . ?
F8 C49 F7 98.2(11) . . ?
C48 C49 F7 110.4(9) . . ?
F8 C49 F9 98.8(11) . . ?
C48 C49 F9 108.3(9) . . ?
F7 C49 F9 79.3(11) . . ?
C37 C36 C35 121.3(9) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C15 C16 C17 122.0(10) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C36 C37 C38 116.5(9) . . ?
C36 C37 C40 119.4(10) . . ?
C38 C37 C40 124.1(10) . . ?
C19 C20 C15 120.5(13) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C38 C39 C34 120.1(10) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C19 C18 C17 120.6(11) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C41 C40 C37 126.7(14) . . ?
C41 C40 H40 116.7 . . ?
C37 C40 H40 116.7 . . ?
C18 C17 C16 118.4(12) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C47 C42 C43 117.2(14) . . ?
C47 C42 C41 118.4(17) . . ?
C43 C42 C41 124.4(17) . . ?
C39 C38 C37 122.8(10) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C18 C19 C20 120.3(12) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C40 C41 C42 126.0(17) . . ?
C40 C41 H41 117.0 . . ?
C42 C41 H41 117.0 . . ?
C45 C44 C43 123(2) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C42 C43 C44 117(2) . . ?
C42 C43 H43 121.7 . . ?
C44 C43 H43 121.7 . . ?
C46 C45 C44 120.6(16) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 117.7(18) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C42 C47 C46 123.3(18) . . ?
C42 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?

_refine_diff_density_max         2.906
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_y_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2032433'
loop_
_audit_author_name
_audit_author_address
'li-rong lin'
;xiamen university
China
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H36 Eu F9 N4 O7'
_chemical_formula_sum            'C49 H36 Eu F9 N4 O7'
_chemical_formula_weight         1115.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.426(4)
_cell_length_b                   9.7184(17)
_cell_length_c                   19.499(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.484(3)
_cell_angle_gamma                90
_cell_volume                     4536.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3975
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      19.63

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.478
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39519
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.701
_diffrn_reflns_theta_max         28.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10899
_reflns_number_gt                4844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10899
_refine_ls_number_parameters     631
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0313(4) 0.5502(9) 0.3650(4) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.018204 0.604306 0.325858 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0062(4) 0.4323(9) 0.3726(4) 0.062(3) Uani 1 1 d . . . . .
H2 H -0.023783 0.402883 0.338553 0.075 Uiso 1 1 calc R U . . .
C3 C 0.0248(3) 0.3535(9) 0.4311(4) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.007268 0.270157 0.436180 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0687(3) 0.3955(7) 0.4821(3) 0.0320(16) Uani 1 1 d . . . . .
C5 C 0.0955(3) 0.5163(7) 0.4724(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.126503 0.544580 0.505170 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0764(3) 0.5945(7) 0.4141(4) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.093838 0.677301 0.407729 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0907(3) 0.3142(7) 0.5460(4) 0.0348(17) Uani 1 1 d . . . . .
C8 C 0.0563(3) 0.2115(6) 0.5678(4) 0.0362(18) Uani 1 1 d . . . . .
H8 H 0.023872 0.185028 0.537068 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0690(3) 0.1505(6) 0.6317(3) 0.0330(16) Uani 1 1 d . . . . .
C10 C 0.0262(3) 0.0524(8) 0.6496(4) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.3103(4) 0.5851(10) 0.6019(6) 0.069(3) Uani 1 1 d . . . . .
C12 C 0.2972(4) 0.4425(8) 0.6235(4) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.3424(3) 0.3552(9) 0.6409(4) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.377964 0.387751 0.639633 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3353(4) 0.2118(8) 0.6614(4) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.3873(4) 0.1257(10) 0.6746(4) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.3801(4) -0.0103(11) 0.6741(5) 0.075(3) Uani 1 1 d . . . . .
H16 H 0.344059 -0.046285 0.665234 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4253(5) -0.0984(11) 0.6864(6) 0.105(4) Uani 1 1 d . . . . .
H17 H 0.420082 -0.193255 0.685993 0.126 Uiso 1 1 calc R U . . .
C18 C 0.4763(6) -0.0449(15) 0.6989(7) 0.118(5) Uani 1 1 d . U . . .
H18 H 0.507006 -0.103483 0.705584 0.142 Uiso 1 1 calc R U . . .
C19 C 0.4847(5) 0.0917(15) 0.7020(7) 0.120(5) Uani 1 1 d . U . . .
H19 H 0.520755 0.127027 0.711731 0.144 Uiso 1 1 calc R U . . .
C20 C 0.4395(5) 0.1787(12) 0.6907(6) 0.093(3) Uani 1 1 d . . . . .
H20 H 0.444737 0.273453 0.694147 0.111 Uiso 1 1 calc R U . . .
C21 C 0.2513(3) -0.0623(8) 0.7490(4) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.260845 -0.064102 0.705155 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2703(4) -0.1666(8) 0.7954(5) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.292577 -0.236462 0.783260 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2558(4) -0.1657(9) 0.8589(5) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.268584 -0.233969 0.891639 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2223(4) -0.0627(8) 0.8740(4) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.211412 -0.060826 0.917068 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2048(3) 0.0375(8) 0.8258(4) 0.0425(19) Uani 1 1 d . . . . .
C26 C 0.1648(3) 0.1425(7) 0.8372(4) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.165817 0.150606 0.887061 0.055 Uiso 1 1 calc R U . . .
H26B H 0.127524 0.113375 0.815009 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1276(3) 0.3685(7) 0.8055(4) 0.0424(19) Uani 1 1 d . . . . .
H27A H 0.121975 0.388384 0.852365 0.051 Uiso 1 1 calc R U . . .
H27B H 0.094526 0.322047 0.780198 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1362(3) 0.4987(7) 0.7694(3) 0.0360(17) Uani 1 1 d . . . . .
C29 C 0.1188(3) 0.6238(8) 0.7901(4) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.103750 0.630187 0.830257 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1237(3) 0.7391(8) 0.7513(4) 0.0516(19) Uani 1 1 d . . . . .
H30 H 0.111974 0.824409 0.764497 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1457(3) 0.7263(7) 0.6936(4) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.149213 0.802746 0.666094 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1631(3) 0.5984(7) 0.6757(4) 0.0391(18) Uani 1 1 d . . . . .
H32 H 0.178496 0.590721 0.635914 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2661(3) 0.3718(7) 0.8306(4) 0.0393(18) Uani 1 1 d . . . . .
C34 C 0.3118(3) 0.4461(8) 0.8766(4) 0.0447(19) Uani 1 1 d . . . . .
C35 C 0.3112(4) 0.4815(10) 0.9439(4) 0.084(3) Uani 1 1 d . . . . .
H35 H 0.281191 0.455462 0.963893 0.101 Uiso 1 1 calc R U . . .
C36 C 0.3544(5) 0.5551(12) 0.9825(5) 0.099(4) Uani 1 1 d . . . . .
H36 H 0.352532 0.579356 1.028108 0.119 Uiso 1 1 calc R U . . .
C37 C 0.3986(4) 0.5931(12) 0.9575(6) 0.095(4) Uani 1 1 d . . . . .
C38 C 0.3960(5) 0.5715(14) 0.8894(6) 0.127(5) Uani 1 1 d . . . . .
H38 H 0.423596 0.608814 0.868365 0.152 Uiso 1 1 calc R U . . .
C39 C 0.3536(4) 0.4957(12) 0.8490(5) 0.100(4) Uani 1 1 d . . . . .
H39 H 0.354240 0.478990 0.802229 0.120 Uiso 1 1 calc R U . . .
C40 C 0.4448(6) 0.6731(15) 1.0024(6) 0.134(6) Uani 1 1 d . . . . .
H40 H 0.441577 0.684281 1.048774 0.161 Uiso 1 1 calc R U . . .
C41 C 0.4841(6) 0.7233(18) 0.9872(7) 0.187(9) Uani 1 1 d . U . . .
H41 H 0.488009 0.713813 0.940973 0.224 Uiso 1 1 calc R U . . .
C42 C 0.5288(6) 0.8013(16) 1.0348(7) 0.148(6) Uani 1 1 d D U . . .
C43 C 0.5228(7) 0.879(2) 1.0936(8) 0.269(13) Uani 1 1 d D U . . .
H43 H 0.487985 0.884125 1.105851 0.323 Uiso 1 1 calc R U . . .
C44 C 0.5650(8) 0.944(2) 1.1317(8) 0.239(11) Uani 1 1 d D U . . .
H44 H 0.559959 0.992988 1.170949 0.287 Uiso 1 1 calc R U . . .
C45 C 0.6160(7) 0.9413(19) 1.1144(8) 0.177(8) Uani 1 1 d D U . . .
H45 H 0.646057 0.982926 1.143875 0.212 Uiso 1 1 calc R U . . .
C46 C 0.6242(6) 0.8791(17) 1.0550(9) 0.170(6) Uani 1 1 d D U . . .
H46 H 0.659330 0.879832 1.043427 0.204 Uiso 1 1 calc R U . . .
C47 C 0.5788(8) 0.8129(18) 1.0107(7) 0.181(8) Uani 1 1 d D . . . .
H47 H 0.582134 0.778534 0.967200 0.217 Uiso 1 1 calc R U . . .
C48 C 0.1861(3) 0.0516(8) 0.5360(5) 0.053(2) Uani 1 1 d . . . . .
C49 C 0.1696(5) -0.0898(11) 0.5097(5) 0.076(3) Uani 1 1 d . . . . .
Eu01 Eu 0.20052(2) 0.25223(4) 0.67816(2) 0.03527(12) Uani 1 1 d . . . . .
F1 F 0.0120(2) 0.0888(6) 0.7082(3) 0.099(2) Uani 1 1 d . . . . .
F2 F 0.0453(2) -0.0728(5) 0.6597(4) 0.114(2) Uani 1 1 d . . . . .
F3 F -0.02063(19) 0.0434(5) 0.6039(2) 0.0711(15) Uani 1 1 d . . . . .
F4 F 0.2815(3) 0.6152(6) 0.5396(3) 0.119(2) Uani 1 1 d . . . . .
F5 F 0.2957(3) 0.6775(6) 0.6433(3) 0.101(2) Uani 1 1 d . . . . .
F6 F 0.3618(3) 0.6102(6) 0.5987(4) 0.121(2) Uani 1 1 d . . . . .
F7 F 0.1917(4) -0.1856(7) 0.5481(4) 0.163(4) Uani 1 1 d . . . . .
F8 F 0.1795(4) -0.1204(7) 0.4495(4) 0.171(4) Uani 1 1 d . . . . .
F9 F 0.1162(4) -0.1164(8) 0.5103(5) 0.194(4) Uani 1 1 d . . . . .
N1 N 0.2215(2) 0.3386(6) 0.8558(3) 0.0373(14) Uani 1 1 d . . . . .
H1A H 0.220235 0.352479 0.899053 0.045 Uiso 1 1 calc R U . . .
N2 N 0.1763(2) 0.2796(5) 0.8093(3) 0.0346(15) Uani 1 1 d . . . . .
N3 N 0.2200(2) 0.0410(6) 0.7640(3) 0.0431(15) Uani 1 1 d . . . . .
N4 N 0.1587(2) 0.4872(6) 0.7124(3) 0.0372(14) Uani 1 1 d . . . . .
O1 O 0.11095(18) 0.1663(4) 0.6794(2) 0.0332(11) Uani 1 1 d . . . . .
O2 O 0.13722(19) 0.3428(5) 0.5803(2) 0.0373(12) Uani 1 1 d . . . . .
O3 O 0.2479(2) 0.4210(5) 0.6254(2) 0.0412(12) Uani 1 1 d . . . . .
O4 O 0.2905(2) 0.1661(5) 0.6686(2) 0.0433(13) Uani 1 1 d . . . . .
O5 O 0.27004(19) 0.3469(5) 0.7692(2) 0.0423(12) Uani 1 1 d . . . . .
O6 O 0.1876(2) 0.0691(5) 0.5985(2) 0.0415(12) Uani 1 1 d . . . . .
O7 O 0.1949(3) 0.1330(6) 0.4899(3) 0.0704(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.321(10) . ?
C1 C6 1.377(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 C7 1.482(9) . ?
C5 C6 1.369(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.230(8) . ?
C7 C8 1.423(9) . ?
C8 C9 1.358(8) . ?
C8 H8 0.9300 . ?
C9 O1 1.249(7) . ?
C9 C10 1.507(10) . ?
C10 F1 1.307(9) . ?
C10 F2 1.304(8) . ?
C10 F3 1.305(8) . ?
C11 F6 1.295(10) . ?
C11 F5 1.304(10) . ?
C11 F4 1.309(11) . ?
C11 C12 1.502(11) . ?
C12 O3 1.230(8) . ?
C12 C13 1.380(10) . ?
C13 C14 1.469(11) . ?
C13 H13 0.9300 . ?
C14 O4 1.216(9) . ?
C14 C15 1.499(11) . ?
C15 C16 1.333(11) . ?
C15 C20 1.353(13) . ?
C16 C17 1.380(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.328(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.343(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(14) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N3 1.328(9) . ?
C21 C22 1.376(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(10) . ?
C24 H24 0.9300 . ?
C25 N3 1.332(8) . ?
C25 C26 1.460(10) . ?
C26 N2 1.487(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N2 1.460(8) . ?
C27 C28 1.484(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.339(8) . ?
C28 C29 1.376(9) . ?
C29 C30 1.371(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.346(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(9) . ?
C31 H31 0.9300 . ?
C32 N4 1.312(8) . ?
C32 H32 0.9300 . ?
C33 O5 1.243(7) . ?
C33 N1 1.322(9) . ?
C33 C34 1.474(9) . ?
C34 C39 1.334(11) . ?
C34 C35 1.361(10) . ?
C35 C36 1.369(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.323(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.334(13) . ?
C37 C40 1.499(13) . ?
C38 C39 1.382(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.168(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.491(16) . ?
C41 H41 0.9300 . ?
C42 C47 1.397(19) . ?
C42 C43 1.405(15) . ?
C43 C44 1.307(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.353(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.356(19) . ?
C45 H45 0.9300 . ?
C46 C47 1.417(13) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 O6 1.224(8) . ?
C48 O7 1.248(9) . ?
C48 C49 1.494(12) . ?
C49 F7 1.248(11) . ?
C49 F8 1.278(10) . ?
C49 F9 1.331(12) . ?
Eu01 O6 2.342(4) . ?
Eu01 O1 2.346(4) . ?
Eu01 O3 2.358(5) . ?
Eu01 O2 2.373(4) . ?
Eu01 O5 2.384(4) . ?
Eu01 O4 2.393(5) . ?
Eu01 N3 2.631(6) . ?
Eu01 N4 2.641(6) . ?
Eu01 N2 2.749(6) . ?
N1 N2 1.406(7) . ?
N1 H1A 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.2(7) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.6(7) . . ?
C3 C4 C7 123.5(7) . . ?
C5 C4 C7 117.8(6) . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O2 C7 C8 122.1(6) . . ?
O2 C7 C4 118.6(6) . . ?
C8 C7 C4 119.2(7) . . ?
C9 C8 C7 122.7(7) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
O1 C9 C8 129.3(6) . . ?
O1 C9 C10 114.2(6) . . ?
C8 C9 C10 116.5(6) . . ?
F1 C10 F2 105.7(7) . . ?
F1 C10 F3 105.5(7) . . ?
F2 C10 F3 106.2(7) . . ?
F1 C10 C9 110.4(7) . . ?
F2 C10 C9 112.4(7) . . ?
F3 C10 C9 116.0(6) . . ?
F6 C11 F5 106.8(8) . . ?
F6 C11 F4 105.1(9) . . ?
F5 C11 F4 105.0(9) . . ?
F6 C11 C12 116.7(9) . . ?
F5 C11 C12 111.2(8) . . ?
F4 C11 C12 111.2(8) . . ?
O3 C12 C13 128.9(7) . . ?
O3 C12 C11 115.5(8) . . ?
C13 C12 C11 115.6(8) . . ?
C12 C13 C14 121.3(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
O4 C14 C13 122.3(8) . . ?
O4 C14 C15 121.8(8) . . ?
C13 C14 C15 115.8(8) . . ?
C16 C15 C20 119.8(9) . . ?
C16 C15 C14 116.5(9) . . ?
C20 C15 C14 123.6(9) . . ?
C15 C16 C17 120.9(10) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.6(11) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 121.6(12) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 119.5(13) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.5(11) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N3 C21 C22 123.1(8) . . ?
N3 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.8(9) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 118.7(8) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 119.8(9) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N3 C25 C24 122.5(8) . . ?
N3 C25 C26 115.9(7) . . ?
C24 C25 C26 121.5(7) . . ?
C25 C26 N2 113.0(6) . . ?
C25 C26 H26A 109.0 . . ?
N2 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
N2 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N2 C27 C28 109.7(6) . . ?
N2 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N2 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N4 C28 C29 121.3(7) . . ?
N4 C28 C27 116.3(6) . . ?
C29 C28 C27 122.2(7) . . ?
C30 C29 C28 119.6(8) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 118.7(8) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.3(8) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N4 C32 C31 122.8(7) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O5 C33 N1 122.5(6) . . ?
O5 C33 C34 119.2(7) . . ?
N1 C33 C34 118.3(7) . . ?
C39 C34 C35 117.0(8) . . ?
C39 C34 C33 118.6(7) . . ?
C35 C34 C33 123.9(8) . . ?
C34 C35 C36 120.4(9) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 122.7(10) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 116.2(9) . . ?
C36 C37 C40 120.3(11) . . ?
C38 C37 C40 122.9(11) . . ?
C37 C38 C39 122.2(10) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 120.6(9) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C37 129.1(13) . . ?
C41 C40 H40 115.4 . . ?
C37 C40 H40 115.4 . . ?
C40 C41 C42 126.4(14) . . ?
C40 C41 H41 116.8 . . ?
C42 C41 H41 116.8 . . ?
C47 C42 C43 118.1(12) . . ?
C47 C42 C41 114.3(14) . . ?
C43 C42 C41 126.8(15) . . ?
C44 C43 C42 121.7(15) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.6(15) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 121.4(13) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 119.5(15) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 117.5(14) . . ?
C42 C47 H47 121.3 . . ?
C46 C47 H47 121.3 . . ?
O6 C48 O7 130.8(8) . . ?
O6 C48 C49 115.0(8) . . ?
O7 C48 C49 114.2(8) . . ?
F7 C49 F8 103.9(10) . . ?
F7 C49 F9 99.0(11) . . ?
F8 C49 F9 109.1(10) . . ?
F7 C49 C48 115.2(9) . . ?
F8 C49 C48 116.2(10) . . ?
F9 C49 C48 111.9(10) . . ?
O6 Eu01 O1 74.56(16) . . ?
O6 Eu01 O3 104.59(16) . . ?
O1 Eu01 O3 142.34(16) . . ?
O6 Eu01 O2 76.62(16) . . ?
O1 Eu01 O2 71.38(15) . . ?
O3 Eu01 O2 71.89(16) . . ?
O6 Eu01 O5 140.27(17) . . ?
O1 Eu01 O5 131.08(15) . . ?
O3 Eu01 O5 73.61(16) . . ?
O2 Eu01 O5 135.17(16) . . ?
O6 Eu01 O4 71.75(16) . . ?
O1 Eu01 O4 138.47(16) . . ?
O3 Eu01 O4 70.82(17) . . ?
O2 Eu01 O4 121.93(16) . . ?
O5 Eu01 O4 70.35(16) . . ?
O6 Eu01 N3 79.19(17) . . ?
O1 Eu01 N3 76.53(16) . . ?
O3 Eu01 N3 141.02(17) . . ?
O2 Eu01 N3 143.83(16) . . ?
O5 Eu01 N3 79.36(17) . . ?
O4 Eu01 N3 73.94(18) . . ?
O6 Eu01 N4 144.78(16) . . ?
O1 Eu01 N4 84.09(16) . . ?
O3 Eu01 N4 75.93(17) . . ?
O2 Eu01 N4 70.09(16) . . ?
O5 Eu01 N4 74.47(16) . . ?
O4 Eu01 N4 136.84(17) . . ?
N3 Eu01 N4 122.97(18) . . ?
O6 Eu01 N2 131.67(15) . . ?
O1 Eu01 N2 69.57(15) . . ?
O3 Eu01 N2 123.61(15) . . ?
O2 Eu01 N2 119.02(16) . . ?
O5 Eu01 N2 61.55(16) . . ?
O4 Eu01 N2 118.50(16) . . ?
N3 Eu01 N2 61.93(16) . . ?
N4 Eu01 N2 61.04(15) . . ?
C33 N1 N2 117.4(6) . . ?
C33 N1 H1A 121.3 . . ?
N2 N1 H1A 121.3 . . ?
N1 N2 C27 108.6(5) . . ?
N1 N2 C26 108.0(5) . . ?
C27 N2 C26 109.8(6) . . ?
N1 N2 Eu01 110.7(4) . . ?
C27 N2 Eu01 109.6(4) . . ?
C26 N2 Eu01 110.2(4) . . ?
C21 N3 C25 117.1(7) . . ?
C21 N3 Eu01 119.3(5) . . ?
C25 N3 Eu01 123.2(5) . . ?
C32 N4 C28 118.4(6) . . ?
C32 N4 Eu01 119.8(5) . . ?
C28 N4 Eu01 121.7(4) . . ?
C9 O1 Eu01 131.6(4) . . ?
C7 O2 Eu01 137.5(4) . . ?
C12 O3 Eu01 134.4(5) . . ?
C14 O4 Eu01 138.0(5) . . ?
C33 O5 Eu01 127.8(4) . . ?
C48 O6 Eu01 137.7(5) . . ?

_refine_diff_density_max         1.689
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.125

