# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2130053'
loop_
_audit_author_name
_audit_author_address
'Konstantin A. Lyssenko '
;Moscow State University
Russia
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Eu F2 N7 O11'
_chemical_formula_sum            'C28 H24 Eu F2 N7 O11'
_chemical_formula_weight         824.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   43.8733(16)
_cell_length_b                   8.4215(3)
_cell_length_c                   17.8839(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.3450(10)
_cell_angle_gamma                90
_cell_volume                     6340.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    935
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             3280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    2.061
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24832
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9211
_reflns_number_gt                8123
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+4.8252P] 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         9211
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.37780(2) 0.67098(2) 0.78733(2) 0.01293(3) Uani 1 1 d . . . . .
O1N O 0.39058(4) 0.93881(15) 0.85369(7) 0.0257(3) Uani 1 1 d . . . . .
O2N O 0.39426(3) 0.73980(15) 0.93084(7) 0.0245(3) Uani 1 1 d . . . . .
O3N O 0.39742(4) 0.98032(17) 0.97746(8) 0.0394(4) Uani 1 1 d . . . . .
O4N O 0.41623(3) 0.77704(15) 0.72054(7) 0.0210(3) Uani 1 1 d . . . . .
O5N O 0.43683(3) 0.64791(15) 0.82749(8) 0.0206(3) Uani 1 1 d . . . . .
O6N O 0.46641(4) 0.7131(2) 0.75251(10) 0.0392(4) Uani 1 1 d . . . . .
O7N O 0.33207(3) 0.66071(16) 0.84497(8) 0.0273(3) Uani 1 1 d . . . . .
O8N O 0.32737(3) 0.51389(16) 0.74346(8) 0.0254(3) Uani 1 1 d . . . . .
O9N O 0.28998(4) 0.5118(2) 0.80161(10) 0.0401(4) Uani 1 1 d . . . . .
N1N N 0.39404(4) 0.88942(19) 0.92233(9) 0.0215(3) Uani 1 1 d . . . . .
N2N N 0.44089(4) 0.71300(18) 0.76640(9) 0.0210(3) Uani 1 1 d . . . . .
N3N N 0.31559(4) 0.56083(19) 0.79616(10) 0.0240(3) Uani 1 1 d . . . . .
F1 F 0.52831(4) 0.30550(19) 0.82022(9) 0.0362(5) Uani 0.843(4) 1 d . . P A 1
F1' F 0.4972(2) -0.1909(9) 0.9181(5) 0.041(3) Uani 0.157(4) 1 d . . P A 2
F2 F 0.21944(3) 0.90050(19) 0.43447(9) 0.0576(5) Uani 1 1 d . . . . .
O1 O 0.39147(3) 0.43319(14) 0.86786(7) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.34678(3) 0.88374(16) 0.72025(8) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.43458(3) 0.27373(18) 0.90659(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.31622(4) 1.03322(17) 0.62577(9) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.41115(4) 0.34090(19) 0.85167(9) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.43616(5) 0.2990(2) 0.98981(10) 0.0210(4) Uani 1 1 d . . . . .
H2A H 0.4453 0.2033 1.0200 0.025 Uiso 1 1 calc R U . . .
H2B H 0.4144 0.3131 0.9944 0.025 Uiso 1 1 calc R U . . .
C3 C 0.45595(6) 0.4421(3) 1.02432(12) 0.0378(5) Uani 1 1 d . . . . .
H3A H 0.4574 0.4500 1.0799 0.057 Uiso 1 1 calc R U . . .
H3B H 0.4460 0.5383 0.9974 0.057 Uiso 1 1 calc R U . . .
H3C H 0.4773 0.4308 1.0180 0.057 Uiso 1 1 calc R U . . .
C4 C 0.46166(4) 0.1989(2) 0.89097(10) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.48200(4) 0.2896(2) 0.86147(11) 0.0223(4) Uani 1 1 d . . . . .
H5A H 0.4783 0.3996 0.8511 0.027 Uiso 1 1 calc R U . . .
C6 C 0.50801(5) 0.2139(3) 0.84752(12) 0.0283(4) Uani 1 1 d . . . . .
H6A H 0.5224 0.2749 0.8285 0.034 Uiso 0.157(4) 1 calc R U P A 2
C7 C 0.51369(5) 0.0540(3) 0.86025(12) 0.0326(5) Uani 1 1 d . . . . .
H7A H 0.5312 0.0044 0.8481 0.039 Uiso 1 1 calc R U . . .
C8 C 0.49328(5) -0.0329(3) 0.89118(12) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.4971 -0.1430 0.9012 0.037 Uiso 0.843(4) 1 calc R U P A 1
C9 C 0.46746(5) 0.0383(2) 0.90780(11) 0.0233(4) Uani 1 1 d . . . . .
H9A H 0.4539 -0.0215 0.9303 0.028 Uiso 1 1 calc R U . . .
C10 C 0.40615(4) 0.30488(18) 0.76626(10) 0.0128(3) Uani 1 1 d . . . . .
C11 C 0.41198(4) 0.15888(19) 0.73700(10) 0.0151(3) Uani 1 1 d . . . . .
H11A H 0.4220 0.0757 0.7710 0.018 Uiso 1 1 calc R U . . .
C12 C 0.40278(4) 0.13763(19) 0.65696(10) 0.0157(3) Uani 1 1 d . . . . .
H12A H 0.4063 0.0388 0.6352 0.019 Uiso 1 1 calc R U . . .
C13 C 0.38839(4) 0.2615(2) 0.60894(10) 0.0157(3) Uani 1 1 d . . . . .
H13A H 0.3824 0.2495 0.5539 0.019 Uiso 1 1 calc R U . . .
C14 C 0.38285(4) 0.40429(19) 0.64265(9) 0.0130(3) Uani 1 1 d . . . . .
N15 N 0.39149(3) 0.42480(16) 0.72028(8) 0.0123(3) Uani 1 1 d . . . . .
C16 C 0.33407(4) 0.9035(2) 0.64942(11) 0.0185(3) Uani 1 1 d . . . . .
C17 C 0.31496(5) 1.1525(2) 0.68609(12) 0.0261(4) Uani 1 1 d . . . . .
H17A H 0.3090 1.2569 0.6607 0.031 Uiso 1 1 calc R U . . .
H17B H 0.3364 1.1631 0.7233 0.031 Uiso 1 1 calc R U . . .
C18 C 0.29148(6) 1.1085(3) 0.73047(13) 0.0357(5) Uani 1 1 d . . . . .
H18A H 0.2907 1.1934 0.7674 0.054 Uiso 1 1 calc R U . . .
H18B H 0.2982 1.0093 0.7590 0.054 Uiso 1 1 calc R U . . .
H18C H 0.2704 1.0944 0.6938 0.054 Uiso 1 1 calc R U . . .
C19 C 0.29426(4) 1.0544(2) 0.54959(11) 0.0177(3) Uani 1 1 d . . . . .
C20 C 0.26671(4) 0.9657(2) 0.52913(12) 0.0240(4) Uani 1 1 d . . . . .
H20A H 0.2617 0.8933 0.5647 0.029 Uiso 1 1 calc R U . . .
C21 C 0.24666(5) 0.9864(2) 0.45498(13) 0.0292(4) Uani 1 1 d . . . . .
C22 C 0.25280(5) 1.0888(2) 0.40151(12) 0.0280(4) Uani 1 1 d . . . . .
H22A H 0.2390 1.0955 0.3501 0.034 Uiso 1 1 calc R U . . .
C23 C 0.27970(5) 1.1816(2) 0.42489(13) 0.0299(5) Uani 1 1 d . . . . .
H23A H 0.2840 1.2574 0.3899 0.036 Uiso 1 1 calc R U . . .
C24 C 0.30047(5) 1.1659(2) 0.49870(13) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.3189 1.2310 0.5144 0.032 Uiso 1 1 calc R U . . .
C25 C 0.34138(4) 0.7826(2) 0.59430(10) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.33551(5) 0.7976(2) 0.51412(11) 0.0209(4) Uani 1 1 d . . . . .
H26A H 0.3250 0.8885 0.4875 0.025 Uiso 1 1 calc R U . . .
C27 C 0.34542(5) 0.6761(2) 0.47402(11) 0.0233(4) Uani 1 1 d . . . . .
H27A H 0.3419 0.6833 0.4192 0.028 Uiso 1 1 calc R U . . .
C28 C 0.36047(4) 0.5443(2) 0.51413(10) 0.0189(3) Uani 1 1 d . . . . .
H28A H 0.3668 0.4589 0.4872 0.023 Uiso 1 1 calc R U . . .
C29 C 0.36618(4) 0.53922(19) 0.59487(10) 0.0142(3) Uani 1 1 d . . . . .
N30 N 0.35696(3) 0.65740(16) 0.63419(8) 0.0141(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.3627(13) . ?
Eu1 O1 2.4408(12) . ?
Eu1 O4N 2.4901(13) . ?
Eu1 O5N 2.4927(13) . ?
Eu1 O7N 2.5020(14) . ?
Eu1 O8N 2.5067(13) . ?
Eu1 O2N 2.5300(13) . ?
Eu1 O1N 2.5369(13) . ?
Eu1 N15 2.5500(13) . ?
Eu1 N30 2.6344(14) . ?
Eu1 N2N 2.9174(16) . ?
Eu1 N3N 2.9287(16) . ?
O1N N1N 1.2641(19) . ?
O2N N1N 1.269(2) . ?
O3N N1N 1.224(2) . ?
O4N N2N 1.279(2) . ?
O5N N2N 1.279(2) . ?
O6N N2N 1.213(2) . ?
O7N N3N 1.279(2) . ?
O8N N3N 1.259(2) . ?
O9N N3N 1.226(2) . ?
F1 C6 1.368(3) . ?
F1' C8 1.409(8) . ?
F2 C21 1.356(2) . ?
O1 C1 1.2545(19) . ?
O2 C16 1.243(2) . ?
N1 C1 1.332(2) . ?
N1 C4 1.440(2) . ?
N1 C2 1.485(2) . ?
N2 C16 1.341(2) . ?
N2 C19 1.441(2) . ?
N2 C17 1.486(2) . ?
C1 C10 1.512(2) . ?
C2 C3 1.512(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.386(3) . ?
C4 C9 1.394(3) . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.377(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 N15 1.346(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.385(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(2) . ?
C13 H13A 0.9500 . ?
C14 N15 1.343(2) . ?
C14 C29 1.485(2) . ?
C16 C25 1.513(2) . ?
C17 C18 1.513(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.380(2) . ?
C19 C24 1.387(3) . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.369(3) . ?
C22 C23 1.379(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 N30 1.347(2) . ?
C25 C26 1.389(2) . ?
C26 C27 1.388(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.395(2) . ?
C28 H28A 0.9500 . ?
C29 N30 1.345(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O1 158.83(5) . . ?
O2 Eu1 O4N 81.68(5) . . ?
O1 Eu1 O4N 119.35(4) . . ?
O2 Eu1 O5N 127.49(5) . . ?
O1 Eu1 O5N 72.73(4) . . ?
O4N Eu1 O5N 51.49(4) . . ?
O2 Eu1 O7N 79.71(5) . . ?
O1 Eu1 O7N 79.69(4) . . ?
O4N Eu1 O7N 160.01(4) . . ?
O5N Eu1 O7N 140.10(5) . . ?
O2 Eu1 O8N 84.83(5) . . ?
O1 Eu1 O8N 78.49(4) . . ?
O4N Eu1 O8N 134.13(4) . . ?
O5N Eu1 O8N 143.41(4) . . ?
O7N Eu1 O8N 51.04(4) . . ?
O2 Eu1 O2N 107.49(4) . . ?
O1 Eu1 O2N 68.71(4) . . ?
O4N Eu1 O2N 111.47(4) . . ?
O5N Eu1 O2N 75.45(4) . . ?
O7N Eu1 O2N 67.85(5) . . ?
O8N Eu1 O2N 114.41(4) . . ?
O2 Eu1 O1N 65.36(5) . . ?
O1 Eu1 O1N 117.91(4) . . ?
O4N Eu1 O1N 79.35(4) . . ?
O5N Eu1 O1N 81.93(4) . . ?
O7N Eu1 O1N 86.28(4) . . ?
O8N Eu1 O1N 132.45(5) . . ?
O2N Eu1 O1N 50.16(4) . . ?
O2 Eu1 N15 123.78(4) . . ?
O1 Eu1 N15 63.84(4) . . ?
O4N Eu1 N15 77.59(4) . . ?
O5N Eu1 N15 73.08(4) . . ?
O7N Eu1 N15 119.21(4) . . ?
O8N Eu1 N15 74.20(4) . . ?
O2N Eu1 N15 128.72(4) . . ?
O1N Eu1 N15 153.20(5) . . ?
O2 Eu1 N30 61.53(4) . . ?
O1 Eu1 N30 122.25(4) . . ?
O4N Eu1 N30 66.47(4) . . ?
O5N Eu1 N30 108.95(4) . . ?
O7N Eu1 N30 110.05(5) . . ?
O8N Eu1 N30 68.54(4) . . ?
O2N Eu1 N30 168.81(4) . . ?
O1N Eu1 N30 119.43(4) . . ?
N15 Eu1 N30 62.27(4) . . ?
O2 Eu1 N2N 105.93(5) . . ?
O1 Eu1 N2N 95.20(4) . . ?
O4N Eu1 N2N 25.84(4) . . ?
O5N Eu1 N2N 25.85(4) . . ?
O7N Eu1 N2N 163.12(5) . . ?
O8N Eu1 N2N 144.06(4) . . ?
O2N Eu1 N2N 95.29(5) . . ?
O1N Eu1 N2N 81.92(5) . . ?
N15 Eu1 N2N 71.38(4) . . ?
N30 Eu1 N2N 86.34(4) . . ?
O2 Eu1 N3N 81.68(5) . . ?
O1 Eu1 N3N 77.66(4) . . ?
O4N Eu1 N3N 155.03(5) . . ?
O5N Eu1 N3N 150.25(4) . . ?
O7N Eu1 N3N 25.75(4) . . ?
O8N Eu1 N3N 25.30(4) . . ?
O2N Eu1 N3N 91.27(5) . . ?
O1N Eu1 N3N 110.06(5) . . ?
N15 Eu1 N3N 96.56(4) . . ?
N30 Eu1 N3N 89.21(5) . . ?
N2N Eu1 N3N 167.86(4) . . ?
N1N O1N Eu1 96.44(10) . . ?
N1N O2N Eu1 96.63(10) . . ?
N2N O4N Eu1 96.09(10) . . ?
N2N O5N Eu1 95.96(10) . . ?
N3N O7N Eu1 96.10(10) . . ?
N3N O8N Eu1 96.44(10) . . ?
O3N N1N O1N 122.06(16) . . ?
O3N N1N O2N 121.97(15) . . ?
O1N N1N O2N 115.97(14) . . ?
O3N N1N Eu1 173.27(14) . . ?
O1N N1N Eu1 58.44(8) . . ?
O2N N1N Eu1 58.15(8) . . ?
O6N N2N O5N 122.26(17) . . ?
O6N N2N O4N 122.12(16) . . ?
O5N N2N O4N 115.62(14) . . ?
O6N N2N Eu1 171.89(13) . . ?
O5N N2N Eu1 58.19(8) . . ?
O4N N2N Eu1 58.07(8) . . ?
O9N N3N O8N 122.14(17) . . ?
O9N N3N O7N 121.43(16) . . ?
O8N N3N O7N 116.41(15) . . ?
O9N N3N Eu1 178.12(15) . . ?
O8N N3N Eu1 58.27(9) . . ?
O7N N3N Eu1 58.15(9) . . ?
C1 O1 Eu1 116.29(10) . . ?
C16 O2 Eu1 130.39(11) . . ?
C1 N1 C4 123.41(14) . . ?
C1 N1 C2 119.14(14) . . ?
C4 N1 C2 116.65(14) . . ?
C16 N2 C19 125.07(15) . . ?
C16 N2 C17 117.33(15) . . ?
C19 N2 C17 116.80(14) . . ?
O1 C1 N1 122.11(15) . . ?
O1 C1 C10 116.36(15) . . ?
N1 C1 C10 121.49(14) . . ?
O1 C1 Eu1 43.13(8) . . ?
N1 C1 Eu1 144.50(11) . . ?
C10 C1 Eu1 83.65(9) . . ?
N1 C2 C3 112.50(16) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.24(18) . . ?
C5 C4 N1 119.19(16) . . ?
C9 C4 N1 119.55(17) . . ?
C4 C5 C6 117.71(19) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
F1 C6 C7 120.33(19) . . ?
F1 C6 C5 117.1(2) . . ?
C7 C6 C5 122.6(2) . . ?
C7 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C6 C7 C8 118.38(19) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 F1' 127.2(4) . . ?
C9 C8 F1' 111.3(4) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 118.95(19) . . ?
C8 C9 H9A 120.5 . . ?
C4 C9 H9A 120.5 . . ?
N15 C10 C11 122.77(15) . . ?
N15 C10 C1 112.03(14) . . ?
C11 C10 C1 124.69(15) . . ?
C12 C11 C10 118.24(15) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C13 C12 C11 119.52(15) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 119.02(16) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
N15 C14 C13 121.59(15) . . ?
N15 C14 C29 116.52(14) . . ?
C13 C14 C29 121.86(15) . . ?
C14 N15 C10 118.83(14) . . ?
C14 N15 Eu1 123.72(10) . . ?
C10 N15 Eu1 117.26(10) . . ?
O2 C16 N2 119.02(16) . . ?
O2 C16 C25 117.20(15) . . ?
N2 C16 C25 123.69(16) . . ?
N2 C17 C18 112.67(17) . . ?
N2 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.78(17) . . ?
C20 C19 N2 119.11(16) . . ?
C24 C19 N2 120.09(16) . . ?
C19 C20 C21 117.40(18) . . ?
C19 C20 H20A 121.3 . . ?
C21 C20 H20A 121.3 . . ?
F2 C21 C22 118.58(19) . . ?
F2 C21 C20 117.84(18) . . ?
C22 C21 C20 123.58(19) . . ?
C21 C22 C23 117.71(19) . . ?
C21 C22 H22A 121.1 . . ?
C23 C22 H22A 121.1 . . ?
C22 C23 C24 120.86(19) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 119.50(18) . . ?
C23 C24 H24A 120.3 . . ?
C19 C24 H24A 120.3 . . ?
N30 C25 C26 122.46(16) . . ?
N30 C25 C16 110.54(15) . . ?
C26 C25 C16 126.86(15) . . ?
C27 C26 C25 118.20(16) . . ?
C27 C26 H26A 120.9 . . ?
C25 C26 H26A 120.9 . . ?
C28 C27 C26 119.76(17) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 118.80(16) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
N30 C29 C28 121.71(15) . . ?
N30 C29 C14 115.94(14) . . ?
C28 C29 C14 122.36(15) . . ?
C29 N30 C25 119.01(14) . . ?
C29 N30 Eu1 120.54(10) . . ?
C25 N30 Eu1 119.52(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1N N1N O3N -172.10(17) . . . . ?
Eu1 O1N N1N O2N 8.84(17) . . . . ?
Eu1 O2N N1N O3N 172.07(17) . . . . ?
Eu1 O2N N1N O1N -8.87(17) . . . . ?
Eu1 O5N N2N O6N -170.45(16) . . . . ?
Eu1 O5N N2N O4N 9.04(15) . . . . ?
Eu1 O4N N2N O6N 170.44(16) . . . . ?
Eu1 O4N N2N O5N -9.05(15) . . . . ?
Eu1 O8N N3N O9N -177.84(17) . . . . ?
Eu1 O8N N3N O7N 0.88(17) . . . . ?
Eu1 O7N N3N O9N 177.85(16) . . . . ?
Eu1 O7N N3N O8N -0.88(17) . . . . ?
Eu1 O1 C1 N1 137.38(13) . . . . ?
Eu1 O1 C1 C10 -44.81(17) . . . . ?
C4 N1 C1 O1 -164.73(16) . . . . ?
C2 N1 C1 O1 4.6(2) . . . . ?
C4 N1 C1 C10 17.6(2) . . . . ?
C2 N1 C1 C10 -173.07(15) . . . . ?
C4 N1 C1 Eu1 -111.9(2) . . . . ?
C2 N1 C1 Eu1 57.5(3) . . . . ?
C1 N1 C2 C3 -90.8(2) . . . . ?
C4 N1 C2 C3 79.3(2) . . . . ?
C1 N1 C4 C5 62.4(2) . . . . ?
C2 N1 C4 C5 -107.16(19) . . . . ?
C1 N1 C4 C9 -119.38(19) . . . . ?
C2 N1 C4 C9 71.0(2) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
N1 C4 C5 C6 179.60(16) . . . . ?
C4 C5 C6 F1 -178.44(17) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
F1 C6 C7 C8 177.20(18) . . . . ?
C5 C6 C7 C8 -2.7(3) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C6 C7 C8 F1' -170.8(5) . . . . ?
C7 C8 C9 C4 1.7(3) . . . . ?
F1' C8 C9 C4 174.8(4) . . . . ?
C5 C4 C9 C8 -3.0(3) . . . . ?
N1 C4 C9 C8 178.86(17) . . . . ?
O1 C1 C10 N15 28.2(2) . . . . ?
N1 C1 C10 N15 -153.98(15) . . . . ?
Eu1 C1 C10 N15 -0.80(12) . . . . ?
O1 C1 C10 C11 -143.84(17) . . . . ?
N1 C1 C10 C11 34.0(2) . . . . ?
Eu1 C1 C10 C11 -172.85(16) . . . . ?
N15 C10 C11 C12 1.2(3) . . . . ?
C1 C10 C11 C12 172.47(16) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 N15 0.9(3) . . . . ?
C12 C13 C14 C29 -177.09(15) . . . . ?
C13 C14 N15 C10 0.7(2) . . . . ?
C29 C14 N15 C10 178.79(14) . . . . ?
C13 C14 N15 Eu1 -174.09(12) . . . . ?
C29 C14 N15 Eu1 4.0(2) . . . . ?
C11 C10 N15 C14 -1.8(2) . . . . ?
C1 C10 N15 C14 -174.04(14) . . . . ?
C11 C10 N15 Eu1 173.35(12) . . . . ?
C1 C10 N15 Eu1 1.12(17) . . . . ?
Eu1 O2 C16 N2 177.02(12) . . . . ?
Eu1 O2 C16 C25 -6.5(3) . . . . ?
C19 N2 C16 O2 -164.54(17) . . . . ?
C17 N2 C16 O2 4.8(3) . . . . ?
C19 N2 C16 C25 19.2(3) . . . . ?
C17 N2 C16 C25 -171.42(16) . . . . ?
C16 N2 C17 C18 -81.7(2) . . . . ?
C19 N2 C17 C18 88.6(2) . . . . ?
C16 N2 C19 C20 69.8(2) . . . . ?
C17 N2 C19 C20 -99.6(2) . . . . ?
C16 N2 C19 C24 -112.0(2) . . . . ?
C17 N2 C19 C24 78.6(2) . . . . ?
C24 C19 C20 C21 3.4(3) . . . . ?
N2 C19 C20 C21 -178.38(17) . . . . ?
C19 C20 C21 F2 -179.62(18) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
F2 C21 C22 C23 176.41(19) . . . . ?
C20 C21 C22 C23 -3.5(3) . . . . ?
C21 C22 C23 C24 3.0(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C20 C19 C24 C23 -3.8(3) . . . . ?
N2 C19 C24 C23 178.00(17) . . . . ?
O2 C16 C25 N30 10.0(2) . . . . ?
N2 C16 C25 N30 -173.64(16) . . . . ?
O2 C16 C25 C26 -165.54(18) . . . . ?
N2 C16 C25 C26 10.8(3) . . . . ?
N30 C25 C26 C27 1.8(3) . . . . ?
C16 C25 C26 C27 176.89(18) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C27 C28 C29 -1.9(3) . . . . ?
C27 C28 C29 N30 1.2(3) . . . . ?
C27 C28 C29 C14 -178.55(17) . . . . ?
N15 C14 C29 N30 -10.3(2) . . . . ?
C13 C14 C29 N30 167.74(15) . . . . ?
N15 C14 C29 C28 169.43(16) . . . . ?
C13 C14 C29 C28 -12.5(3) . . . . ?
C28 C29 N30 C25 1.0(2) . . . . ?
C14 C29 N30 C25 -179.24(15) . . . . ?
C28 C29 N30 Eu1 -167.87(13) . . . . ?
C14 C29 N30 Eu1 11.88(19) . . . . ?
C26 C25 N30 C29 -2.5(3) . . . . ?
C16 C25 N30 C29 -178.34(15) . . . . ?
C26 C25 N30 Eu1 166.45(13) . . . . ?
C16 C25 N30 Eu1 -9.34(18) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2130055'
loop_
_audit_author_name
_audit_author_address
'Konstantin A. Lyssenko '
;Moscow State University
Russia
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Eu F2 N7 O11'
_chemical_formula_sum            'C28 H24 Eu F2 N7 O11'
_chemical_formula_weight         824.50

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

_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                   23.6077(19)
_cell_length_b                   8.6548(7)
_cell_length_c                   15.7258(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.558(2)
_cell_angle_gamma                90
_cell_volume                     3185.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    361
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    2.051
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34478
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9285
_reflns_number_gt                6507
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+1.7507P] 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         9285
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.73923(2) 0.48815(2) 0.80940(2) 0.01524(6) Uani 1 1 d . . . . .
O1N O 0.78543(14) 0.2742(4) 0.8963(2) 0.0328(8) Uani 1 1 d . . . . .
O2N O 0.71728(13) 0.3903(4) 0.95049(18) 0.0272(7) Uani 1 1 d . . . . .
O3N O 0.77074(15) 0.2213(4) 1.0269(2) 0.0396(9) Uani 1 1 d . . . . .
O4N O 0.80707(12) 0.4020(4) 0.71229(19) 0.0256(7) Uani 1 1 d . . . . .
O5N O 0.85070(13) 0.5134(4) 0.8250(2) 0.0294(7) Uani 1 1 d . . . . .
O6N O 0.89986(16) 0.4216(6) 0.7286(3) 0.0654(14) Uani 1 1 d . . . . .
O7N O 0.66415(12) 0.6908(3) 0.82529(19) 0.0237(7) Uani 1 1 d . . . . .
O8N O 0.62841(12) 0.4621(3) 0.8022(2) 0.0249(7) Uani 1 1 d . . . . .
O9N O 0.57215(13) 0.6566(4) 0.8186(2) 0.0331(8) Uani 1 1 d . . . . .
N1N N 0.75812(16) 0.2931(4) 0.9604(2) 0.0256(8) Uani 1 1 d . . . . .
N2N N 0.85394(16) 0.4453(5) 0.7547(3) 0.0299(9) Uani 1 1 d . . . . .
N3N N 0.61967(15) 0.6043(4) 0.8150(2) 0.0215(7) Uani 1 1 d . . . . .
O1 O 0.77927(12) 0.6776(3) 0.91352(18) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.69907(11) 0.2669(3) 0.73183(17) 0.0175(6) Uani 1 1 d . . . . .
F1 F 1.01791(12) 1.2079(4) 0.8261(2) 0.0465(8) Uani 1 1 d . . . . .
F2 F 0.44198(12) 0.2804(3) 0.39199(18) 0.0387(7) Uani 1 1 d . . . . .
N1 N 0.76478(14) 0.7431(4) 0.7485(2) 0.0172(7) Uani 1 1 d . . . . .
N2 N 0.69764(13) 0.5380(4) 0.6555(2) 0.0152(7) Uani 1 1 d . . . . .
N3 N 0.85566(15) 0.8331(4) 0.9432(2) 0.0245(8) Uani 1 1 d . . . . .
N4 N 0.62422(14) 0.1733(4) 0.6432(2) 0.0167(7) Uani 1 1 d . . . . .
C1 C 0.79644(16) 0.8442(5) 0.8003(3) 0.0194(8) Uani 1 1 d . . . . .
C2 C 0.80818(17) 0.9924(5) 0.7732(3) 0.0234(8) Uani 1 1 d . . . . .
H2A H 0.8297 1.0628 0.8109 0.028 Uiso 1 1 calc R U . . .
C3 C 0.78768(18) 1.0351(5) 0.6897(3) 0.0242(9) Uani 1 1 d . . . . .
H3A H 0.7954 1.1353 0.6694 0.029 Uiso 1 1 calc R U . . .
C4 C 0.75610(17) 0.9314(5) 0.6365(3) 0.0200(8) Uani 1 1 d . . . . .
H4A H 0.7423 0.9588 0.5790 0.024 Uiso 1 1 calc R U . . .
C5 C 0.74465(17) 0.7868(5) 0.6678(3) 0.0170(8) Uani 1 1 d . . . . .
C6 C 0.71016(16) 0.6686(5) 0.6152(2) 0.0164(8) Uani 1 1 d . . . . .
C7 C 0.69368(17) 0.6880(5) 0.5273(3) 0.0210(9) Uani 1 1 d . . . . .
H7A H 0.7012 0.7822 0.4999 0.025 Uiso 1 1 calc R U . . .
C8 C 0.66622(18) 0.5680(5) 0.4808(3) 0.0238(9) Uani 1 1 d . . . . .
H8A H 0.6557 0.5781 0.4207 0.029 Uiso 1 1 calc R U . . .
C9 C 0.65405(17) 0.4325(5) 0.5221(3) 0.0197(8) Uani 1 1 d . . . . .
H9A H 0.6355 0.3487 0.4909 0.024 Uiso 1 1 calc R U . . .
C10 C 0.66972(16) 0.4226(5) 0.6106(2) 0.0154(8) Uani 1 1 d . . . . .
C11 C 0.81129(17) 0.7805(5) 0.8904(3) 0.0203(9) Uani 1 1 d . . . . .
C12 C 0.8654(2) 0.7690(6) 1.0318(3) 0.0367(13) Uani 1 1 d . . . . .
H12A H 0.8281 0.7559 1.0533 0.044 Uiso 1 1 calc R U . . .
H12B H 0.8882 0.8435 1.0699 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8957(2) 0.6172(7) 1.0357(4) 0.0506(15) Uani 1 1 d . . . . .
H13A H 0.9039 0.5835 1.0955 0.076 Uiso 1 1 calc R U . . .
H13B H 0.9317 0.6283 1.0114 0.076 Uiso 1 1 calc R U . . .
H13C H 0.8716 0.5402 1.0027 0.076 Uiso 1 1 calc R U . . .
C14 C 0.90004(17) 0.9284(5) 0.9159(3) 0.0252(10) Uani 1 1 d . . . . .
C15 C 0.9086(2) 1.0767(6) 0.9493(3) 0.0324(11) Uani 1 1 d . . . . .
H15A H 0.8872 1.1125 0.9925 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9487(2) 1.1716(6) 0.9190(3) 0.0366(12) Uani 1 1 d . . . . .
H16A H 0.9550 1.2738 0.9403 0.044 Uiso 1 1 calc R U . . .
C17 C 0.9795(2) 1.1139(6) 0.8572(3) 0.0341(11) Uani 1 1 d . . . . .
C18 C 0.97328(19) 0.9654(6) 0.8255(3) 0.0305(10) Uani 1 1 d . . . . .
H18A H 0.9960 0.9289 0.7841 0.037 Uiso 1 1 calc R U . . .
C19 C 0.93296(18) 0.8710(5) 0.8560(3) 0.0255(9) Uani 1 1 d . . . . .
H19A H 0.9279 0.7677 0.8360 0.031 Uiso 1 1 calc R U . . .
C20 C 0.66400(17) 0.2812(4) 0.6654(2) 0.0167(8) Uani 1 1 d . . . . .
C21 C 0.62118(18) 0.0377(4) 0.7005(3) 0.0217(9) Uani 1 1 d . . . . .
H21A H 0.6597 0.0166 0.7313 0.026 Uiso 1 1 calc R U . . .
H21B H 0.6090 -0.0541 0.6652 0.026 Uiso 1 1 calc R U . . .
C22 C 0.58004(19) 0.0626(6) 0.7653(3) 0.0288(10) Uani 1 1 d . . . . .
H22A H 0.5787 -0.0306 0.8004 0.043 Uiso 1 1 calc R U . . .
H22B H 0.5418 0.0843 0.7352 0.043 Uiso 1 1 calc R U . . .
H22C H 0.5929 0.1502 0.8023 0.043 Uiso 1 1 calc R U . . .
C23 C 0.57589(17) 0.1978(5) 0.5782(2) 0.0179(8) Uani 1 1 d . . . . .
C24 C 0.53352(18) 0.3001(5) 0.5942(3) 0.0210(9) Uani 1 1 d . . . . .
H24A H 0.5357 0.3518 0.6478 0.025 Uiso 1 1 calc R U . . .
C25 C 0.48767(18) 0.3264(5) 0.5309(3) 0.0243(9) Uani 1 1 d . . . . .
H25A H 0.4579 0.3955 0.5406 0.029 Uiso 1 1 calc R U . . .
C26 C 0.48633(19) 0.2502(5) 0.4540(3) 0.0262(10) Uani 1 1 d . . . . .
C27 C 0.52672(19) 0.1449(5) 0.4375(3) 0.0253(9) Uani 1 1 d . . . . .
H27A H 0.5237 0.0926 0.3840 0.030 Uiso 1 1 calc R U . . .
C28 C 0.57225(18) 0.1164(5) 0.5011(3) 0.0212(9) Uani 1 1 d . . . . .
H28A H 0.6006 0.0423 0.4922 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.398(3) . ?
Eu1 O1 2.420(3) . ?
Eu1 O1N 2.469(3) . ?
Eu1 O4N 2.469(3) . ?
Eu1 O2N 2.492(3) . ?
Eu1 N1 2.511(3) . ?
Eu1 N2 2.526(3) . ?
Eu1 O7N 2.529(3) . ?
Eu1 O8N 2.613(3) . ?
Eu1 O5N 2.620(3) . ?
Eu1 N1N 2.900(4) . ?
Eu1 N2N 2.971(4) . ?
O1N N1N 1.276(5) . ?
O2N N1N 1.274(5) . ?
O3N N1N 1.219(4) . ?
O4N N2N 1.271(5) . ?
O5N N2N 1.263(5) . ?
O6N N2N 1.226(5) . ?
O7N N3N 1.282(4) . ?
O8N N3N 1.268(4) . ?
O9N N3N 1.218(4) . ?
O1 C11 1.253(5) . ?
O2 C20 1.251(5) . ?
F1 C17 1.357(5) . ?
F2 C26 1.359(5) . ?
N1 C5 1.349(5) . ?
N1 C1 1.352(5) . ?
N2 C10 1.345(5) . ?
N2 C6 1.348(5) . ?
N3 C11 1.328(5) . ?
N3 C14 1.442(5) . ?
N3 C12 1.490(6) . ?
N4 C20 1.338(5) . ?
N4 C23 1.444(5) . ?
N4 C21 1.486(5) . ?
C1 C2 1.391(6) . ?
C1 C11 1.519(6) . ?
C2 C3 1.388(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.488(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.382(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C20 1.513(5) . ?
C12 C13 1.495(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.390(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.384(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(7) . ?
C18 C19 1.387(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.513(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.383(6) . ?
C23 C28 1.395(5) . ?
C24 C25 1.389(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.369(6) . ?
C27 C28 1.391(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 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
O2 Eu1 O1 168.09(9) . . ?
O2 Eu1 O1N 78.40(10) . . ?
O1 Eu1 O1N 91.65(11) . . ?
O2 Eu1 O4N 71.90(9) . . ?
O1 Eu1 O4N 113.31(9) . . ?
O1N Eu1 O4N 80.83(11) . . ?
O2 Eu1 O2N 93.84(10) . . ?
O1 Eu1 O2N 74.71(10) . . ?
O1N Eu1 O2N 51.73(10) . . ?
O4N Eu1 O2N 132.51(10) . . ?
O2 Eu1 N1 127.34(10) . . ?
O1 Eu1 N1 64.57(10) . . ?
O1N Eu1 N1 139.44(11) . . ?
O4N Eu1 N1 79.72(10) . . ?
O2N Eu1 N1 136.62(10) . . ?
O2 Eu1 N2 64.62(9) . . ?
O1 Eu1 N2 126.90(10) . . ?
O1N Eu1 N2 138.27(10) . . ?
O4N Eu1 N2 70.20(10) . . ?
O2N Eu1 N2 144.17(10) . . ?
N1 Eu1 N2 64.33(10) . . ?
O2 Eu1 O7N 111.64(9) . . ?
O1 Eu1 O7N 71.32(10) . . ?
O1N Eu1 O7N 136.87(10) . . ?
O4N Eu1 O7N 142.24(10) . . ?
O2N Eu1 O7N 85.25(10) . . ?
N1 Eu1 O7N 68.58(10) . . ?
N2 Eu1 O7N 77.70(10) . . ?
O2 Eu1 O8N 65.32(9) . . ?
O1 Eu1 O8N 112.80(9) . . ?
O1N Eu1 O8N 109.04(10) . . ?
O4N Eu1 O8N 132.38(9) . . ?
O2N Eu1 O8N 71.66(10) . . ?
N1 Eu1 O8N 110.39(10) . . ?
N2 Eu1 O8N 73.27(10) . . ?
O7N Eu1 O8N 49.72(9) . . ?
O2 Eu1 O5N 116.06(9) . . ?
O1 Eu1 O5N 65.29(9) . . ?
O1N Eu1 O5N 69.25(11) . . ?
O4N Eu1 O5N 50.04(9) . . ?
O2N Eu1 O5N 105.61(10) . . ?
N1 Eu1 O5N 70.94(10) . . ?
N2 Eu1 O5N 109.54(10) . . ?
O7N Eu1 O5N 129.88(9) . . ?
O8N Eu1 O5N 177.16(9) . . ?
O2 Eu1 N1N 87.68(10) . . ?
O1 Eu1 N1N 80.57(10) . . ?
O1N Eu1 N1N 25.94(10) . . ?
O4N Eu1 N1N 106.74(11) . . ?
O2N Eu1 N1N 25.95(10) . . ?
N1 Eu1 N1N 143.65(10) . . ?
N2 Eu1 N1N 151.94(10) . . ?
O7N Eu1 N1N 110.93(11) . . ?
O8N Eu1 N1N 91.77(10) . . ?
O5N Eu1 N1N 85.85(10) . . ?
O2 Eu1 N2N 93.87(10) . . ?
O1 Eu1 N2N 89.46(10) . . ?
O1N Eu1 N2N 73.36(11) . . ?
O4N Eu1 N2N 24.91(10) . . ?
O2N Eu1 N2N 121.31(11) . . ?
N1 Eu1 N2N 74.05(11) . . ?
N2 Eu1 N2N 89.90(11) . . ?
O7N Eu1 N2N 142.42(10) . . ?
O8N Eu1 N2N 157.25(10) . . ?
O5N Eu1 N2N 25.13(10) . . ?
N1N Eu1 N2N 96.69(11) . . ?
N1N O1N Eu1 96.2(2) . . ?
N1N O2N Eu1 95.2(2) . . ?
N2N O4N Eu1 100.2(2) . . ?
N2N O5N Eu1 93.2(2) . . ?
N3N O7N Eu1 98.9(2) . . ?
N3N O8N Eu1 95.3(2) . . ?
O3N N1N O2N 122.5(4) . . ?
O3N N1N O1N 121.3(4) . . ?
O2N N1N O1N 116.2(3) . . ?
O3N N1N Eu1 173.2(3) . . ?
O2N N1N Eu1 58.85(19) . . ?
O1N N1N Eu1 57.8(2) . . ?
O6N N2N O5N 122.0(4) . . ?
O6N N2N O4N 121.4(4) . . ?
O5N N2N O4N 116.6(3) . . ?
O6N N2N Eu1 176.2(3) . . ?
O5N N2N Eu1 61.7(2) . . ?
O4N N2N Eu1 54.90(19) . . ?
O9N N3N O8N 122.6(4) . . ?
O9N N3N O7N 121.4(4) . . ?
O8N N3N O7N 116.0(3) . . ?
O9N N3N Eu1 177.5(3) . . ?
O8N N3N Eu1 59.88(19) . . ?
O7N N3N Eu1 56.16(19) . . ?
C11 O1 Eu1 118.8(2) . . ?
C20 O2 Eu1 121.3(2) . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Eu1 122.2(3) . . ?
C1 N1 Eu1 118.7(3) . . ?
C10 N2 C6 119.9(3) . . ?
C10 N2 Eu1 118.6(3) . . ?
C6 N2 Eu1 120.8(2) . . ?
C11 N3 C14 123.7(4) . . ?
C11 N3 C12 117.9(4) . . ?
C14 N3 C12 117.6(3) . . ?
C20 N4 C23 123.0(3) . . ?
C20 N4 C21 118.8(3) . . ?
C23 N4 C21 116.6(3) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 C11 111.7(4) . . ?
C2 C1 C11 126.1(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 122.8(4) . . ?
N2 C6 C7 121.1(4) . . ?
N2 C6 C5 116.9(3) . . ?
C7 C6 C5 121.9(4) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
N2 C10 C9 121.7(4) . . ?
N2 C10 C20 112.1(3) . . ?
C9 C10 C20 125.9(4) . . ?
O1 C11 N3 121.3(4) . . ?
O1 C11 C1 117.1(3) . . ?
N3 C11 C1 121.7(4) . . ?
O1 C11 Eu1 41.21(19) . . ?
N3 C11 Eu1 148.1(3) . . ?
C1 C11 Eu1 82.6(2) . . ?
N3 C12 C13 112.3(4) . . ?
N3 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.3(4) . . ?
C19 C14 N3 119.3(4) . . ?
C15 C14 N3 119.4(4) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
F1 C17 C18 118.2(5) . . ?
F1 C17 C16 118.4(5) . . ?
C18 C17 C16 123.4(4) . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 H19A 120.2 . . ?
C14 C19 H19A 120.2 . . ?
O2 C20 N4 120.9(3) . . ?
O2 C20 C10 117.2(3) . . ?
N4 C20 C10 121.9(3) . . ?
O2 C20 Eu1 39.34(18) . . ?
N4 C20 Eu1 150.7(3) . . ?
C10 C20 Eu1 82.4(2) . . ?
N4 C21 C22 112.5(3) . . ?
N4 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N4 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 121.2(4) . . ?
C24 C23 N4 119.3(3) . . ?
C28 C23 N4 119.6(4) . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
F2 C26 C27 118.8(4) . . ?
F2 C26 C25 117.8(4) . . ?
C27 C26 C25 123.4(4) . . ?
C26 C27 C28 118.2(4) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 H28A 120.4 . . ?
C23 C28 H28A 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O2N N1N O3N 172.2(4) . . . . ?
Eu1 O2N N1N O1N -8.0(4) . . . . ?
Eu1 O1N N1N O3N -172.1(3) . . . . ?
Eu1 O1N N1N O2N 8.1(4) . . . . ?
Eu1 O5N N2N O6N -179.0(5) . . . . ?
Eu1 O5N N2N O4N 0.8(4) . . . . ?
Eu1 O4N N2N O6N 178.9(4) . . . . ?
Eu1 O4N N2N O5N -0.9(4) . . . . ?
Eu1 O8N N3N O9N -179.3(3) . . . . ?
Eu1 O8N N3N O7N -0.2(3) . . . . ?
Eu1 O7N N3N O9N 179.3(3) . . . . ?
Eu1 O7N N3N O8N 0.3(4) . . . . ?
C5 N1 C1 C2 0.9(6) . . . . ?
Eu1 N1 C1 C2 -174.5(3) . . . . ?
C5 N1 C1 C11 175.4(3) . . . . ?
Eu1 N1 C1 C11 0.0(4) . . . . ?
N1 C1 C2 C3 -1.6(6) . . . . ?
C11 C1 C2 C3 -175.2(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
Eu1 N1 C5 C4 176.0(3) . . . . ?
C1 N1 C5 C6 -179.9(3) . . . . ?
Eu1 N1 C5 C6 -4.7(4) . . . . ?
C3 C4 C5 N1 -1.7(6) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
C10 N2 C6 C7 1.2(6) . . . . ?
Eu1 N2 C6 C7 171.4(3) . . . . ?
C10 N2 C6 C5 -175.8(3) . . . . ?
Eu1 N2 C6 C5 -5.7(4) . . . . ?
N1 C5 C6 N2 6.7(5) . . . . ?
C4 C5 C6 N2 -174.0(4) . . . . ?
N1 C5 C6 C7 -170.3(4) . . . . ?
C4 C5 C6 C7 9.0(6) . . . . ?
N2 C6 C7 C8 -2.8(6) . . . . ?
C5 C6 C7 C8 174.1(4) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C6 N2 C10 C9 1.3(5) . . . . ?
Eu1 N2 C10 C9 -169.1(3) . . . . ?
C6 N2 C10 C20 175.2(3) . . . . ?
Eu1 N2 C10 C20 4.8(4) . . . . ?
C8 C9 C10 N2 -2.2(6) . . . . ?
C8 C9 C10 C20 -175.2(4) . . . . ?
Eu1 O1 C11 N3 -144.6(3) . . . . ?
Eu1 O1 C11 C1 36.5(5) . . . . ?
C14 N3 C11 O1 167.6(4) . . . . ?
C12 N3 C11 O1 -1.7(6) . . . . ?
C14 N3 C11 C1 -13.5(6) . . . . ?
C12 N3 C11 C1 177.2(4) . . . . ?
C14 N3 C11 Eu1 121.3(5) . . . . ?
C12 N3 C11 Eu1 -48.0(7) . . . . ?
N1 C1 C11 O1 -23.3(5) . . . . ?
C2 C1 C11 O1 150.9(4) . . . . ?
N1 C1 C11 N3 157.8(4) . . . . ?
C2 C1 C11 N3 -28.0(6) . . . . ?
N1 C1 C11 Eu1 0.0(3) . . . . ?
C2 C1 C11 Eu1 174.2(4) . . . . ?
C11 N3 C12 C13 81.6(5) . . . . ?
C14 N3 C12 C13 -88.3(5) . . . . ?
C11 N3 C14 C19 -60.9(6) . . . . ?
C12 N3 C14 C19 108.4(5) . . . . ?
C11 N3 C14 C15 118.3(5) . . . . ?
C12 N3 C14 C15 -72.4(6) . . . . ?
C19 C14 C15 C16 3.4(7) . . . . ?
N3 C14 C15 C16 -175.9(5) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 F1 178.6(4) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
F1 C17 C18 C19 -178.5(4) . . . . ?
C16 C17 C18 C19 1.8(7) . . . . ?
C17 C18 C19 C14 0.7(7) . . . . ?
C15 C14 C19 C18 -3.2(7) . . . . ?
N3 C14 C19 C18 176.0(4) . . . . ?
Eu1 O2 C20 N4 -150.8(3) . . . . ?
Eu1 O2 C20 C10 30.8(4) . . . . ?
C23 N4 C20 O2 166.8(3) . . . . ?
C21 N4 C20 O2 1.9(5) . . . . ?
C23 N4 C20 C10 -14.9(6) . . . . ?
C21 N4 C20 C10 -179.8(3) . . . . ?
C23 N4 C20 Eu1 127.6(5) . . . . ?
C21 N4 C20 Eu1 -37.3(7) . . . . ?
N2 C10 C20 O2 -22.4(5) . . . . ?
C9 C10 C20 O2 151.1(4) . . . . ?
N2 C10 C20 N4 159.2(3) . . . . ?
C9 C10 C20 N4 -27.2(6) . . . . ?
N2 C10 C20 Eu1 -3.3(3) . . . . ?
C9 C10 C20 Eu1 170.2(4) . . . . ?
C20 N4 C21 C22 92.3(4) . . . . ?
C23 N4 C21 C22 -73.6(4) . . . . ?
C20 N4 C23 C24 -69.2(5) . . . . ?
C21 N4 C23 C24 96.1(4) . . . . ?
C20 N4 C23 C28 111.8(4) . . . . ?
C21 N4 C23 C28 -82.9(5) . . . . ?
C28 C23 C24 C25 -2.5(6) . . . . ?
N4 C23 C24 C25 178.5(4) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 F2 -178.3(4) . . . . ?
C24 C25 C26 C27 2.6(7) . . . . ?
F2 C26 C27 C28 179.2(4) . . . . ?
C25 C26 C27 C28 -1.7(7) . . . . ?
C26 C27 C28 C23 -1.4(6) . . . . ?
C24 C23 C28 C27 3.5(6) . . . . ?
N4 C23 C28 C27 -177.5(4) . . . . ?

_refine_diff_density_max         1.423
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.147

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_w
_database_code_depnum_ccdc_archive 'CCDC 2195887'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 F2 N7 O11 Sm'
_chemical_formula_sum            'C28 H24 F2 N7 O11 Sm'
_chemical_formula_weight         822.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.577(4)
_cell_length_b                   8.6260(16)
_cell_length_c                   15.710(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.645(6)
_cell_angle_gamma                90
_cell_volume                     3166.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.517
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6960
_reflns_number_total             9221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9221
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C5(H5), C11(H11), C8(H8), C17(H17), C12(H12), C18(H18),
 C4(H4), C22(H22), C7(H7), C25(H25), C23(H23), C26(H26)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.73935(2) 0.48590(2) 0.81117(2) 0.01612(6) Uani 1 1 d . . . . .
O1 O 0.69908(10) 0.2640(3) 0.73198(17) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.77901(11) 0.6794(3) 0.91434(17) 0.0218(6) Uani 1 1 d . . . . .
F1 F 0.44212(11) 0.2826(3) 0.39241(17) 0.0376(6) Uani 1 1 d . . . . .
O3 O 0.62862(11) 0.4601(3) 0.80328(19) 0.0250(6) Uani 1 1 d . . . . .
O9 O 0.85057(12) 0.5110(3) 0.8282(2) 0.0303(7) Uani 1 1 d . . . . .
O11 O 0.80807(11) 0.4000(3) 0.71487(19) 0.0281(7) Uani 1 1 d . . . . .
O6 O 0.71801(12) 0.3877(3) 0.95351(18) 0.0273(6) Uani 1 1 d . . . . .
O5 O 0.66348(11) 0.6885(3) 0.82662(19) 0.0252(6) Uani 1 1 d . . . . .
F2 F 1.01827(11) 1.2045(3) 0.82568(19) 0.0464(8) Uani 1 1 d . . . . .
N2 N 0.69773(12) 0.5367(3) 0.6562(2) 0.0160(6) Uani 1 1 d . . . . .
N5 N 0.61974(13) 0.6022(4) 0.8164(2) 0.0207(7) Uani 1 1 d . . . . .
N3 N 0.76500(12) 0.7428(3) 0.7498(2) 0.0177(6) Uani 1 1 d . . . . .
O4 O 0.57160(11) 0.6532(3) 0.8177(2) 0.0334(7) Uani 1 1 d . . . . .
N1 N 0.62409(12) 0.1718(3) 0.6433(2) 0.0179(6) Uani 1 1 d . . . . .
O8 O 0.78453(13) 0.2675(3) 0.8979(2) 0.0335(7) Uani 1 1 d . . . . .
N4 N 0.85574(14) 0.8332(4) 0.9440(2) 0.0259(7) Uani 1 1 d . . . . .
N6 N 0.75838(15) 0.2881(4) 0.9627(2) 0.0277(8) Uani 1 1 d . . . . .
O7 O 0.77174(13) 0.2175(4) 1.0292(2) 0.0398(8) Uani 1 1 d . . . . .
C14 C 0.71026(14) 0.6677(4) 0.6159(2) 0.0166(7) Uani 1 1 d . . . . .
N7 N 0.85479(14) 0.4427(4) 0.7583(3) 0.0300(8) Uani 1 1 d . . . . .
C15 C 0.74474(15) 0.7845(4) 0.6688(2) 0.0176(7) Uani 1 1 d . . . . .
C20 C 0.81114(15) 0.7808(4) 0.8907(3) 0.0211(8) Uani 1 1 d . . . . .
C16 C 0.75636(15) 0.9309(4) 0.6371(3) 0.0225(8) Uani 1 1 d . . . . .
H16 H 0.742230 0.958856 0.579644 0.027 Uiso 1 1 calc R U . . .
O10 O 0.90071(13) 0.4206(5) 0.7333(3) 0.0629(12) Uani 1 1 d . U . . .
C10 C 0.67001(14) 0.4215(4) 0.6107(2) 0.0169(7) Uani 1 1 d . . . . .
C3 C 0.57577(15) 0.1970(4) 0.5790(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.62128(16) 0.0357(4) 0.7002(3) 0.0207(8) Uani 1 1 d . . . . .
H2A H 0.659959 0.014145 0.730719 0.025 Uiso 1 1 calc R U . . .
H2B H 0.608855 -0.056175 0.664717 0.025 Uiso 1 1 calc R U . . .
C19 C 0.79668(15) 0.8435(4) 0.8010(3) 0.0210(8) Uani 1 1 d . . . . .
C13 C 0.69333(15) 0.6871(4) 0.5282(3) 0.0218(8) Uani 1 1 d . . . . .
H13 H 0.700617 0.782083 0.501018 0.026 Uiso 1 1 calc R U . . .
C5 C 0.48782(16) 0.3261(4) 0.5319(3) 0.0231(8) Uani 1 1 d . . . . .
H5 H 0.458012 0.395102 0.541948 0.028 Uiso 1 1 calc R U . . .
C9 C 0.66439(15) 0.2794(4) 0.6660(2) 0.0177(7) Uani 1 1 d . . . . .
C11 C 0.65392(15) 0.4327(4) 0.5230(2) 0.0195(7) Uani 1 1 d . . . . .
H11 H 0.634877 0.349055 0.491900 0.023 Uiso 1 1 calc R U . . .
C8 C 0.57219(16) 0.1169(4) 0.5018(3) 0.0226(8) Uani 1 1 d . . . . .
H8 H 0.600580 0.042769 0.492693 0.027 Uiso 1 1 calc R U . . .
C17 C 0.78842(17) 1.0335(4) 0.6899(3) 0.0270(9) Uani 1 1 d . . . . .
H17 H 0.796664 1.133359 0.669228 0.032 Uiso 1 1 calc R U . . .
C12 C 0.66599(16) 0.5679(5) 0.4810(3) 0.0232(8) Uani 1 1 d . . . . .
H12 H 0.655549 0.578017 0.420777 0.028 Uiso 1 1 calc R U . . .
C18 C 0.80880(16) 0.9917(4) 0.7734(3) 0.0247(8) Uani 1 1 d . . . . .
H18 H 0.830531 1.062378 0.810951 0.030 Uiso 1 1 calc R U . . .
C4 C 0.53380(15) 0.2995(4) 0.5946(3) 0.0199(8) Uani 1 1 d . . . . .
H4 H 0.536303 0.351796 0.648212 0.024 Uiso 1 1 calc R U . . .
C22 C 0.93266(16) 0.8679(5) 0.8566(3) 0.0263(9) Uani 1 1 d . . . . .
H22 H 0.927055 0.764290 0.836675 0.032 Uiso 1 1 calc R U . . .
C1 C 0.58018(16) 0.0612(5) 0.7655(3) 0.0277(9) Uani 1 1 d . . . . .
H1A H 0.541786 0.082188 0.735551 0.042 Uiso 1 1 calc R U . . .
H1B H 0.593101 0.149749 0.802144 0.042 Uiso 1 1 calc R U . . .
H1C H 0.579122 -0.031843 0.801079 0.042 Uiso 1 1 calc R U . . .
C7 C 0.52685(17) 0.1459(4) 0.4382(3) 0.0271(9) Uani 1 1 d . . . . .
H7 H 0.524066 0.094267 0.384362 0.033 Uiso 1 1 calc R U . . .
C21 C 0.90048(15) 0.9274(5) 0.9166(3) 0.0241(8) Uani 1 1 d . . . . .
C6 C 0.48630(17) 0.2505(5) 0.4547(3) 0.0278(9) Uani 1 1 d . . . . .
C25 C 0.94983(18) 1.1697(5) 0.9188(3) 0.0340(10) Uani 1 1 d . . . . .
H25 H 0.956698 1.271937 0.940160 0.041 Uiso 1 1 calc R U . . .
C23 C 0.97341(17) 0.9624(5) 0.8259(3) 0.0318(10) Uani 1 1 d . . . . .
H23 H 0.996027 0.924980 0.784565 0.038 Uiso 1 1 calc R U . . .
C24 C 0.98003(17) 1.1109(5) 0.8569(3) 0.0325(10) Uani 1 1 d . . . . .
C26 C 0.90910(17) 1.0761(5) 0.9492(3) 0.0317(10) Uani 1 1 d . . . . .
H26 H 0.887439 1.113352 0.991812 0.038 Uiso 1 1 calc R U . . .
C27 C 0.86534(18) 0.7713(6) 1.0327(3) 0.0362(11) Uani 1 1 d . . . . .
H27A H 0.827985 0.759629 1.054320 0.043 Uiso 1 1 calc R U . . .
H27B H 0.888429 0.846583 1.070276 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8955(2) 0.6177(6) 1.0379(3) 0.0471(13) Uani 1 1 d . . . . .
H28A H 0.871749 0.541195 1.003543 0.071 Uiso 1 1 calc R U . . .
H28B H 0.902129 0.583400 1.097913 0.071 Uiso 1 1 calc R U . . .
H28C H 0.932225 0.628261 1.015797 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.408(2) . ?
Sm1 O2 2.426(3) . ?
Sm1 O3 2.606(3) . ?
Sm1 O9 2.609(3) . ?
Sm1 O11 2.473(3) . ?
Sm1 O6 2.504(3) . ?
Sm1 O5 2.535(3) . ?
Sm1 N2 2.539(3) . ?
Sm1 N3 2.522(3) . ?
Sm1 O8 2.480(3) . ?
Sm1 N6 2.915(3) . ?
Sm1 N7 2.973(3) . ?
O1 C9 1.239(4) . ?
O2 C20 1.246(4) . ?
F1 C6 1.360(4) . ?
O3 N5 1.265(4) . ?
O9 N7 1.261(4) . ?
O11 N7 1.271(4) . ?
O6 N6 1.276(4) . ?
O5 N5 1.264(4) . ?
F2 C24 1.350(5) . ?
N2 C14 1.347(4) . ?
N2 C10 1.342(4) . ?
N5 O4 1.220(4) . ?
N3 C15 1.347(5) . ?
N3 C19 1.340(5) . ?
N1 C3 1.435(5) . ?
N1 C2 1.482(4) . ?
N1 C9 1.342(4) . ?
O8 N6 1.272(5) . ?
N4 C20 1.333(5) . ?
N4 C21 1.442(5) . ?
N4 C27 1.482(5) . ?
N6 O7 1.214(4) . ?
C14 C15 1.479(5) . ?
C14 C13 1.393(5) . ?
N7 O10 1.215(4) . ?
C15 C16 1.399(5) . ?
C20 C19 1.506(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(6) . ?
C10 C9 1.519(5) . ?
C10 C11 1.384(5) . ?
C3 C8 1.389(5) . ?
C3 C4 1.373(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.519(5) . ?
C19 C18 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(5) . ?
C5 C6 1.372(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.385(6) . ?
C22 C23 1.394(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.365(6) . ?
C21 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(6) . ?
C25 C26 1.387(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.501(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 169.29(9) . . ?
O1 Sm1 O3 65.42(8) . . ?
O1 Sm1 O9 116.15(8) . . ?
O1 Sm1 O11 72.01(9) . . ?
O1 Sm1 O6 94.60(9) . . ?
O1 Sm1 O5 111.27(8) . . ?
O1 Sm1 N2 64.30(9) . . ?
O1 Sm1 N3 126.82(10) . . ?
O1 Sm1 O8 77.94(9) . . ?
O1 Sm1 N6 87.94(9) . . ?
O1 Sm1 N7 93.95(9) . . ?
O2 Sm1 O3 112.65(9) . . ?
O2 Sm1 O9 65.26(9) . . ?
O2 Sm1 O11 112.91(9) . . ?
O2 Sm1 O6 75.01(9) . . ?
O2 Sm1 O5 71.08(9) . . ?
O2 Sm1 N2 125.97(9) . . ?
O2 Sm1 N3 63.89(10) . . ?
O2 Sm1 O8 93.23(10) . . ?
O2 Sm1 N6 81.56(9) . . ?
O2 Sm1 N7 89.25(9) . . ?
O3 Sm1 O9 176.86(9) . . ?
O3 Sm1 N6 91.91(9) . . ?
O3 Sm1 N7 157.59(10) . . ?
O9 Sm1 N6 85.48(10) . . ?
O9 Sm1 N7 25.05(9) . . ?
O11 Sm1 O3 132.76(9) . . ?
O11 Sm1 O9 49.94(9) . . ?
O11 Sm1 O6 132.13(10) . . ?
O11 Sm1 O5 142.48(10) . . ?
O11 Sm1 N2 70.50(9) . . ?
O11 Sm1 N3 79.61(9) . . ?
O11 Sm1 O8 80.80(10) . . ?
O11 Sm1 N6 106.39(10) . . ?
O11 Sm1 N7 24.89(9) . . ?
O6 Sm1 O3 72.22(9) . . ?
O6 Sm1 O9 104.77(9) . . ?
O6 Sm1 O5 85.38(9) . . ?
O6 Sm1 N2 144.76(9) . . ?
O6 Sm1 N3 136.49(10) . . ?
O6 Sm1 N6 25.84(9) . . ?
O6 Sm1 N7 120.47(10) . . ?
O5 Sm1 O3 49.34(8) . . ?
O5 Sm1 O9 130.18(8) . . ?
O5 Sm1 N2 77.60(9) . . ?
O5 Sm1 N6 111.04(10) . . ?
O5 Sm1 N7 142.84(9) . . ?
N2 Sm1 O3 73.28(9) . . ?
N2 Sm1 O9 109.82(9) . . ?
N2 Sm1 N6 151.90(9) . . ?
N2 Sm1 N7 90.31(10) . . ?
N3 Sm1 O3 110.26(9) . . ?
N3 Sm1 O9 71.19(9) . . ?
N3 Sm1 O5 68.84(9) . . ?
N3 Sm1 N2 64.13(10) . . ?
N3 Sm1 N6 143.87(10) . . ?
N3 Sm1 N7 74.24(10) . . ?
O8 Sm1 O3 108.40(9) . . ?
O8 Sm1 O9 69.77(10) . . ?
O8 Sm1 O6 51.34(9) . . ?
O8 Sm1 O5 136.69(10) . . ?
O8 Sm1 N2 137.79(10) . . ?
O8 Sm1 N3 140.34(10) . . ?
O8 Sm1 N6 25.67(10) . . ?
O8 Sm1 N7 73.50(10) . . ?
N6 Sm1 N7 96.18(11) . . ?
C9 O1 Sm1 121.2(2) . . ?
C20 O2 Sm1 118.6(2) . . ?
N5 O3 Sm1 95.5(2) . . ?
N7 O9 Sm1 93.8(2) . . ?
N7 O11 Sm1 100.1(2) . . ?
N6 O6 Sm1 95.4(2) . . ?
N5 O5 Sm1 99.0(2) . . ?
C14 N2 Sm1 121.0(2) . . ?
C10 N2 Sm1 118.8(2) . . ?
C10 N2 C14 119.5(3) . . ?
O5 N5 O3 116.2(3) . . ?
O4 N5 O3 121.8(3) . . ?
O4 N5 O5 122.1(3) . . ?
C15 N3 Sm1 121.5(2) . . ?
C19 N3 Sm1 118.9(3) . . ?
C19 N3 C15 119.5(3) . . ?
C3 N1 C2 116.7(3) . . ?
C9 N1 C3 123.4(3) . . ?
C9 N1 C2 118.3(3) . . ?
N6 O8 Sm1 96.6(2) . . ?
C20 N4 C21 123.5(4) . . ?
C20 N4 C27 118.5(3) . . ?
C21 N4 C27 117.2(3) . . ?
O6 N6 Sm1 58.78(18) . . ?
O8 N6 Sm1 57.68(19) . . ?
O8 N6 O6 115.9(3) . . ?
O7 N6 Sm1 172.1(3) . . ?
O7 N6 O6 122.7(4) . . ?
O7 N6 O8 121.5(4) . . ?
N2 C14 C15 116.4(3) . . ?
N2 C14 C13 120.9(3) . . ?
C13 C14 C15 122.6(3) . . ?
O9 N7 Sm1 61.14(18) . . ?
O9 N7 O11 116.1(3) . . ?
O11 N7 Sm1 54.98(18) . . ?
O10 N7 Sm1 176.7(3) . . ?
O10 N7 O9 122.1(4) . . ?
O10 N7 O11 121.7(4) . . ?
N3 C15 C14 116.7(3) . . ?
N3 C15 C16 121.1(3) . . ?
C16 C15 C14 122.2(4) . . ?
O2 C20 N4 120.7(4) . . ?
O2 C20 C19 117.4(3) . . ?
N4 C20 C19 121.8(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
N2 C10 C9 111.5(3) . . ?
N2 C10 C11 121.9(3) . . ?
C11 C10 C9 126.4(3) . . ?
C8 C3 N1 119.3(3) . . ?
C4 C3 N1 119.7(3) . . ?
C4 C3 C8 121.0(4) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C1 112.1(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N3 C19 C20 111.6(3) . . ?
N3 C19 C18 122.0(4) . . ?
C18 C19 C20 126.2(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.4(4) . . ?
O1 C9 N1 120.9(3) . . ?
O1 C9 C10 117.8(3) . . ?
N1 C9 C10 121.3(3) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 H18 120.8 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 H7 120.8 . . ?
C22 C21 N4 118.8(4) . . ?
C22 C21 C26 121.9(4) . . ?
C26 C21 N4 119.3(4) . . ?
F1 C6 C5 117.8(4) . . ?
F1 C6 C7 119.1(4) . . ?
C7 C6 C5 123.1(4) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(4) . . ?
C26 C25 H25 120.8 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 H23 120.8 . . ?
F2 C24 C25 118.0(4) . . ?
F2 C24 C23 118.6(4) . . ?
C23 C24 C25 123.3(4) . . ?
C21 C26 C25 119.0(4) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N4 C27 H27A 109.1 . . ?
N4 C27 H27B 109.1 . . ?
N4 C27 C28 112.4(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C9 N1 -150.3(3) . . . . ?
Sm1 O1 C9 C10 31.3(4) . . . . ?
Sm1 O2 C20 N4 -143.9(3) . . . . ?
Sm1 O2 C20 C19 37.5(4) . . . . ?
Sm1 O3 N5 O5 0.1(3) . . . . ?
Sm1 O3 N5 O4 179.0(3) . . . . ?
Sm1 O9 N7 O11 1.3(4) . . . . ?
Sm1 O9 N7 O10 -179.6(4) . . . . ?
Sm1 O11 N7 O9 -1.4(4) . . . . ?
Sm1 O11 N7 O10 179.5(4) . . . . ?
Sm1 O6 N6 O8 -8.5(3) . . . . ?
Sm1 O6 N6 O7 170.9(3) . . . . ?
Sm1 O5 N5 O3 -0.1(3) . . . . ?
Sm1 O5 N5 O4 -179.0(3) . . . . ?
Sm1 N2 C14 C15 -5.4(4) . . . . ?
Sm1 N2 C14 C13 172.0(3) . . . . ?
Sm1 N2 C10 C9 4.9(4) . . . . ?
Sm1 N2 C10 C11 -170.0(3) . . . . ?
Sm1 N3 C15 C14 -4.3(4) . . . . ?
Sm1 N3 C15 C16 176.1(3) . . . . ?
Sm1 N3 C19 C20 -0.7(4) . . . . ?
Sm1 N3 C19 C18 -175.1(3) . . . . ?
Sm1 O8 N6 O6 8.6(3) . . . . ?
Sm1 O8 N6 O7 -170.8(3) . . . . ?
O2 C20 C19 N3 -23.5(5) . . . . ?
O2 C20 C19 C18 150.6(4) . . . . ?
N2 C14 C15 N3 6.3(5) . . . . ?
N2 C14 C15 C16 -174.1(3) . . . . ?
N2 C14 C13 C12 -3.4(5) . . . . ?
N2 C10 C9 O1 -22.9(4) . . . . ?
N2 C10 C9 N1 158.6(3) . . . . ?
N2 C10 C11 C12 -1.0(5) . . . . ?
N3 C15 C16 C17 -0.7(5) . . . . ?
N3 C19 C18 C17 -1.6(6) . . . . ?
N1 C3 C8 C7 -177.2(3) . . . . ?
N1 C3 C4 C5 178.6(3) . . . . ?
N4 C20 C19 N3 157.9(3) . . . . ?
N4 C20 C19 C18 -28.0(6) . . . . ?
N4 C21 C26 C25 -176.1(4) . . . . ?
C14 N2 C10 C9 175.1(3) . . . . ?
C14 N2 C10 C11 0.2(5) . . . . ?
C14 C15 C16 C17 179.7(3) . . . . ?
C14 C13 C12 C11 2.5(6) . . . . ?
C15 N3 C19 C20 175.3(3) . . . . ?
C15 N3 C19 C18 0.9(5) . . . . ?
C15 C14 C13 C12 173.9(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C20 N4 C21 C22 -60.4(6) . . . . ?
C20 N4 C21 C26 118.0(4) . . . . ?
C20 N4 C27 C28 81.6(5) . . . . ?
C20 C19 C18 C17 -175.1(4) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C10 N2 C14 C15 -175.4(3) . . . . ?
C10 N2 C14 C13 2.0(5) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C3 N1 C2 C1 -73.7(4) . . . . ?
C3 N1 C9 O1 166.4(3) . . . . ?
C3 N1 C9 C10 -15.2(5) . . . . ?
C3 C8 C7 C6 -1.6(6) . . . . ?
C2 N1 C3 C8 -83.3(4) . . . . ?
C2 N1 C3 C4 96.6(4) . . . . ?
C2 N1 C9 O1 1.3(5) . . . . ?
C2 N1 C9 C10 179.7(3) . . . . ?
C19 N3 C15 C14 179.8(3) . . . . ?
C19 N3 C15 C16 0.2(5) . . . . ?
C13 C14 C15 N3 -171.1(3) . . . . ?
C13 C14 C15 C16 8.5(5) . . . . ?
C9 N1 C3 C8 111.4(4) . . . . ?
C9 N1 C3 C4 -68.7(5) . . . . ?
C9 N1 C2 C1 92.4(4) . . . . ?
C9 C10 C11 C12 -175.2(3) . . . . ?
C11 C10 C9 O1 151.7(4) . . . . ?
C11 C10 C9 N1 -26.7(5) . . . . ?
C8 C3 C4 C5 -1.4(5) . . . . ?
C8 C7 C6 F1 178.7(3) . . . . ?
C8 C7 C6 C5 -1.2(6) . . . . ?
C4 C3 C8 C7 2.9(6) . . . . ?
C4 C5 C6 F1 -177.3(3) . . . . ?
C4 C5 C6 C7 2.6(6) . . . . ?
C22 C21 C26 C25 2.2(7) . . . . ?
C22 C23 C24 F2 -178.2(4) . . . . ?
C22 C23 C24 C25 2.2(7) . . . . ?
C21 N4 C20 O2 167.9(4) . . . . ?
C21 N4 C20 C19 -13.6(6) . . . . ?
C21 N4 C27 C28 -88.6(4) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
C23 C22 C21 N4 175.9(4) . . . . ?
C23 C22 C21 C26 -2.4(6) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
C26 C25 C24 F2 177.9(4) . . . . ?
C26 C25 C24 C23 -2.4(7) . . . . ?
C27 N4 C20 O2 -1.7(6) . . . . ?
C27 N4 C20 C19 176.9(3) . . . . ?
C27 N4 C21 C22 109.3(4) . . . . ?
C27 N4 C21 C26 -72.4(5) . . . . ?

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

data_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2130054'
loop_
_audit_author_name
_audit_author_address
'Konstantin A. Lyssenko '
;Moscow State University
Russia
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 F2 Gd N7 O11'
_chemical_formula_sum            'C28 H24 F2 Gd N7 O11'
_chemical_formula_weight         829.79

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   43.8591(16)
_cell_length_b                   8.4260(3)
_cell_length_c                   17.8675(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.2959(6)
_cell_angle_gamma                90
_cell_volume                     6337.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    2.175
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39918
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9245
_reflns_number_gt                8411
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+7.4714P] 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         9245
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.37769(2) 0.66918(2) 0.78652(2) 0.01287(2) Uani 1 1 d . . . . .
O1N O 0.39100(3) 0.93555(15) 0.85238(7) 0.0256(3) Uani 1 1 d . . . . .
O2N O 0.39408(3) 0.73812(14) 0.92979(7) 0.0250(3) Uani 1 1 d . . . . .
O3N O 0.39762(4) 0.97915(16) 0.97589(8) 0.0408(4) Uani 1 1 d . . . . .
O4N O 0.41574(3) 0.77647(14) 0.71980(7) 0.0211(2) Uani 1 1 d . . . . .
O5N O 0.43650(3) 0.64746(14) 0.82681(7) 0.0208(2) Uani 1 1 d . . . . .
O6N O 0.46611(3) 0.7156(2) 0.75235(9) 0.0400(4) Uani 1 1 d . . . . .
O7N O 0.33220(3) 0.66014(16) 0.84407(8) 0.0275(3) Uani 1 1 d . . . . .
O8N O 0.32764(3) 0.51157(16) 0.74316(7) 0.0251(3) Uani 1 1 d . . . . .
O9N O 0.29016(3) 0.5108(2) 0.80114(9) 0.0401(4) Uani 1 1 d . . . . .
N1N N 0.39420(4) 0.88758(17) 0.92103(8) 0.0220(3) Uani 1 1 d . . . . .
N2N N 0.44053(3) 0.71387(17) 0.76577(9) 0.0207(3) Uani 1 1 d . . . . .
N3N N 0.31578(3) 0.55924(18) 0.79550(9) 0.0238(3) Uani 1 1 d . . . . .
F1 F 0.52840(3) 0.30724(19) 0.82032(9) 0.0364(4) Uani 0.826(4) 1 d . . P A 1
F1' F 0.49718(18) -0.1916(9) 0.9185(5) 0.045(2) Uani 0.174(4) 1 d . . P A 2
F2 F 0.21969(3) 0.90100(19) 0.43287(9) 0.0589(4) Uani 1 1 d . . . . .
O1 O 0.39136(3) 0.43293(13) 0.86721(6) 0.0162(2) Uani 1 1 d . . . . .
O2 O 0.34633(3) 0.88061(15) 0.72051(7) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.43442(3) 0.27374(16) 0.90624(7) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.31598(3) 1.03184(16) 0.62625(8) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.41103(4) 0.34122(17) 0.85102(9) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.43595(4) 0.2984(2) 0.98934(9) 0.0210(3) Uani 1 1 d . . . . .
H2A H 0.4452 0.2030 1.0195 0.025 Uiso 1 1 calc R U . . .
H2B H 0.4141 0.3119 0.9940 0.025 Uiso 1 1 calc R U . . .
C3 C 0.45564(6) 0.4422(3) 1.02384(11) 0.0373(5) Uani 1 1 d . . . . .
H3A H 0.4563 0.4526 1.0789 0.056 Uiso 1 1 calc R U . . .
H3B H 0.4461 0.5377 0.9955 0.056 Uiso 1 1 calc R U . . .
H3C H 0.4773 0.4294 1.0194 0.056 Uiso 1 1 calc R U . . .
C4 C 0.46158(4) 0.1991(2) 0.89064(9) 0.0186(3) Uani 1 1 d . . . . .
C5 C 0.48198(4) 0.2901(2) 0.86126(10) 0.0222(3) Uani 1 1 d . . . . .
H5A H 0.4782 0.4001 0.8510 0.027 Uiso 1 1 calc R U . . .
C6 C 0.50801(4) 0.2152(3) 0.84749(11) 0.0290(4) Uani 1 1 d . . . . .
H6A H 0.5224 0.2764 0.8285 0.035 Uiso 0.174(4) 1 calc R U P A 2
C7 C 0.51382(5) 0.0552(3) 0.86028(11) 0.0339(5) Uani 1 1 d . . . . .
H7A H 0.5314 0.0061 0.8483 0.041 Uiso 1 1 calc R U . . .
C8 C 0.49343(5) -0.0322(2) 0.89101(11) 0.0316(4) Uani 1 1 d . . . . .
H8A H 0.4973 -0.1423 0.9008 0.038 Uiso 0.826(4) 1 calc R U P A 1
C9 C 0.46744(4) 0.0384(2) 0.90781(10) 0.0246(4) Uani 1 1 d . . . . .
H9A H 0.4540 -0.0214 0.9305 0.029 Uiso 1 1 calc R U . . .
C10 C 0.40609(4) 0.30494(17) 0.76579(9) 0.0130(3) Uani 1 1 d . . . . .
C11 C 0.41202(4) 0.15870(18) 0.73644(9) 0.0152(3) Uani 1 1 d . . . . .
H11A H 0.4221 0.0757 0.7704 0.018 Uiso 1 1 calc R U . . .
C12 C 0.40273(4) 0.13764(18) 0.65614(9) 0.0164(3) Uani 1 1 d . . . . .
H12A H 0.4062 0.0388 0.6343 0.020 Uiso 1 1 calc R U . . .
C13 C 0.38834(4) 0.26155(18) 0.60796(9) 0.0157(3) Uani 1 1 d . . . . .
H13A H 0.3823 0.2497 0.5529 0.019 Uiso 1 1 calc R U . . .
C14 C 0.38282(3) 0.40420(18) 0.64192(9) 0.0132(3) Uani 1 1 d . . . . .
N15 N 0.39141(3) 0.42469(15) 0.71963(7) 0.0123(2) Uani 1 1 d . . . . .
C16 C 0.33379(4) 0.90158(19) 0.64960(10) 0.0183(3) Uani 1 1 d . . . . .
C17 C 0.31474(5) 1.1501(2) 0.68695(11) 0.0262(4) Uani 1 1 d . . . . .
H17A H 0.3090 1.2549 0.6620 0.031 Uiso 1 1 calc R U . . .
H17B H 0.3361 1.1597 0.7244 0.031 Uiso 1 1 calc R U . . .
C18 C 0.29109(5) 1.1060(3) 0.73079(13) 0.0364(5) Uani 1 1 d . . . . .
H18A H 0.2905 1.1897 0.7684 0.055 Uiso 1 1 calc R U . . .
H18B H 0.2975 1.0056 0.7585 0.055 Uiso 1 1 calc R U . . .
H18C H 0.2700 1.0941 0.6939 0.055 Uiso 1 1 calc R U . . .
C19 C 0.29427(4) 1.05451(18) 0.55012(10) 0.0175(3) Uani 1 1 d . . . . .
C20 C 0.26674(4) 0.9654(2) 0.52864(11) 0.0240(4) Uani 1 1 d . . . . .
H20A H 0.2617 0.8920 0.5637 0.029 Uiso 1 1 calc R U . . .
C21 C 0.24682(4) 0.9868(2) 0.45427(12) 0.0303(4) Uani 1 1 d . . . . .
C22 C 0.25308(4) 1.0911(2) 0.40129(11) 0.0277(4) Uani 1 1 d . . . . .
H22A H 0.2393 1.0993 0.3498 0.033 Uiso 1 1 calc R U . . .
C23 C 0.28009(5) 1.1839(2) 0.42565(12) 0.0303(4) Uani 1 1 d . . . . .
H23A H 0.2846 1.2601 0.3911 0.036 Uiso 1 1 calc R U . . .
C24 C 0.30064(4) 1.1670(2) 0.49979(12) 0.0267(4) Uani 1 1 d . . . . .
H24A H 0.3190 1.2321 0.5161 0.032 Uiso 1 1 calc R U . . .
C25 C 0.34117(4) 0.78203(19) 0.59422(9) 0.0160(3) Uani 1 1 d . . . . .
C26 C 0.33535(4) 0.7971(2) 0.51395(10) 0.0212(3) Uani 1 1 d . . . . .
H26A H 0.3249 0.8882 0.4875 0.025 Uiso 1 1 calc R U . . .
C27 C 0.34517(4) 0.6765(2) 0.47346(10) 0.0236(3) Uani 1 1 d . . . . .
H27A H 0.3416 0.6842 0.4186 0.028 Uiso 1 1 calc R U . . .
C28 C 0.36031(4) 0.5444(2) 0.51335(9) 0.0190(3) Uani 1 1 d . . . . .
H28A H 0.3667 0.4593 0.4863 0.023 Uiso 1 1 calc R U . . .
C29 C 0.36599(4) 0.53931(18) 0.59424(9) 0.0139(3) Uani 1 1 d . . . . .
N30 N 0.35677(3) 0.65642(15) 0.63377(7) 0.0138(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.3549(12) . ?
Gd1 O1 2.4322(11) . ?
Gd1 O4N 2.4781(12) . ?
Gd1 O5N 2.4825(12) . ?
Gd1 O7N 2.4890(13) . ?
Gd1 O8N 2.4953(12) . ?
Gd1 O2N 2.5248(12) . ?
Gd1 O1N 2.5253(12) . ?
Gd1 N15 2.5375(12) . ?
Gd1 N30 2.6263(13) . ?
Gd1 N2N 2.9069(14) . ?
Gd1 N3N 2.9155(15) . ?
O1N N1N 1.2613(18) . ?
O2N N1N 1.2693(19) . ?
O3N N1N 1.2232(18) . ?
O4N N2N 1.2781(19) . ?
O5N N2N 1.2814(18) . ?
O6N N2N 1.2113(19) . ?
O7N N3N 1.2821(19) . ?
O8N N3N 1.2569(18) . ?
O9N N3N 1.2261(19) . ?
F1 C6 1.372(2) . ?
F1' C8 1.424(8) . ?
F2 C21 1.353(2) . ?
O1 C1 1.2511(18) . ?
O2 C16 1.244(2) . ?
N1 C1 1.335(2) . ?
N1 C4 1.441(2) . ?
N1 C2 1.482(2) . ?
N2 C16 1.344(2) . ?
N2 C19 1.438(2) . ?
N2 C17 1.485(2) . ?
C1 C10 1.508(2) . ?
C2 C3 1.515(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.388(2) . ?
C4 C9 1.396(2) . ?
C5 C6 1.386(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 N15 1.3472(19) . ?
C10 C11 1.392(2) . ?
C11 C12 1.389(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(2) . ?
C13 H13A 0.9500 . ?
C14 N15 1.3439(19) . ?
C14 C29 1.488(2) . ?
C16 C25 1.510(2) . ?
C17 C18 1.511(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.382(2) . ?
C19 C24 1.388(2) . ?
C20 C21 1.382(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(3) . ?
C22 C23 1.384(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 N30 1.3478(19) . ?
C25 C26 1.390(2) . ?
C26 C27 1.384(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.397(2) . ?
C28 H28A 0.9500 . ?
C29 N30 1.3403(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 158.16(4) . . ?
O2 Gd1 O4N 81.99(4) . . ?
O1 Gd1 O4N 119.76(4) . . ?
O2 Gd1 O5N 127.89(4) . . ?
O1 Gd1 O5N 72.81(4) . . ?
O4N Gd1 O5N 51.76(4) . . ?
O2 Gd1 O7N 78.87(5) . . ?
O1 Gd1 O7N 79.80(4) . . ?
O4N Gd1 O7N 159.41(4) . . ?
O5N Gd1 O7N 140.00(4) . . ?
O2 Gd1 O8N 84.72(5) . . ?
O1 Gd1 O8N 78.32(4) . . ?
O4N Gd1 O8N 134.21(4) . . ?
O5N Gd1 O8N 143.38(4) . . ?
O7N Gd1 O8N 51.30(4) . . ?
O2 Gd1 O2N 107.09(4) . . ?
O1 Gd1 O2N 68.57(4) . . ?
O4N Gd1 O2N 111.42(4) . . ?
O5N Gd1 O2N 75.28(4) . . ?
O7N Gd1 O2N 67.75(4) . . ?
O8N Gd1 O2N 114.37(4) . . ?
O2 Gd1 O1N 65.62(4) . . ?
O1 Gd1 O1N 117.70(4) . . ?
O4N Gd1 O1N 78.53(4) . . ?
O5N Gd1 O1N 81.08(4) . . ?
O7N Gd1 O1N 86.68(4) . . ?
O8N Gd1 O1N 133.30(4) . . ?
O2N Gd1 O1N 50.23(4) . . ?
O2 Gd1 N15 124.10(4) . . ?
O1 Gd1 N15 64.10(4) . . ?
O4N Gd1 N15 77.80(4) . . ?
O5N Gd1 N15 73.27(4) . . ?
O7N Gd1 N15 119.56(4) . . ?
O8N Gd1 N15 74.09(4) . . ?
O2N Gd1 N15 128.81(4) . . ?
O1N Gd1 N15 152.46(4) . . ?
O2 Gd1 N30 61.70(4) . . ?
O1 Gd1 N30 122.59(4) . . ?
O4N Gd1 N30 66.48(4) . . ?
O5N Gd1 N30 109.26(4) . . ?
O7N Gd1 N30 109.96(4) . . ?
O8N Gd1 N30 68.61(4) . . ?
O2N Gd1 N30 168.57(4) . . ?
O1N Gd1 N30 119.23(4) . . ?
N15 Gd1 N30 62.42(4) . . ?
O2 Gd1 N2N 106.23(5) . . ?
O1 Gd1 N2N 95.55(4) . . ?
O4N Gd1 N2N 25.92(4) . . ?
O5N Gd1 N2N 26.01(4) . . ?
O7N Gd1 N2N 162.81(4) . . ?
O8N Gd1 N2N 144.31(4) . . ?
O2N Gd1 N2N 95.11(4) . . ?
O1N Gd1 N2N 80.84(4) . . ?
N15 Gd1 N2N 71.72(4) . . ?
N30 Gd1 N2N 86.56(4) . . ?
O2 Gd1 N3N 81.14(5) . . ?
O1 Gd1 N3N 77.63(4) . . ?
O4N Gd1 N3N 154.92(4) . . ?
O5N Gd1 N3N 150.28(4) . . ?
O7N Gd1 N3N 25.94(4) . . ?
O8N Gd1 N3N 25.37(4) . . ?
O2N Gd1 N3N 91.25(4) . . ?
O1N Gd1 N3N 110.72(4) . . ?
N15 Gd1 N3N 96.64(4) . . ?
N30 Gd1 N3N 89.14(4) . . ?
N2N Gd1 N3N 168.29(4) . . ?
N1N O1N Gd1 96.69(9) . . ?
N1N O2N Gd1 96.49(9) . . ?
N2N O4N Gd1 96.12(9) . . ?
N2N O5N Gd1 95.82(9) . . ?
N3N O7N Gd1 95.95(9) . . ?
N3N O8N Gd1 96.35(10) . . ?
O3N N1N O1N 122.17(15) . . ?
O3N N1N O2N 122.06(14) . . ?
O1N N1N O2N 115.77(13) . . ?
O3N N1N Gd1 173.13(13) . . ?
O1N N1N Gd1 58.20(8) . . ?
O2N N1N Gd1 58.21(8) . . ?
O6N N2N O4N 122.41(15) . . ?
O6N N2N O5N 122.03(16) . . ?
O4N N2N O5N 115.56(13) . . ?
O6N N2N Gd1 172.21(13) . . ?
O4N N2N Gd1 57.95(8) . . ?
O5N N2N Gd1 58.17(8) . . ?
O9N N3N O8N 122.35(15) . . ?
O9N N3N O7N 121.25(15) . . ?
O8N N3N O7N 116.39(14) . . ?
O9N N3N Gd1 178.21(14) . . ?
O8N N3N Gd1 58.28(8) . . ?
O7N N3N Gd1 58.11(8) . . ?
C1 O1 Gd1 116.09(9) . . ?
C16 O2 Gd1 130.29(11) . . ?
C1 N1 C4 123.26(13) . . ?
C1 N1 C2 119.34(13) . . ?
C4 N1 C2 116.58(13) . . ?
C16 N2 C19 125.12(14) . . ?
C16 N2 C17 117.29(14) . . ?
C19 N2 C17 116.86(13) . . ?
O1 C1 N1 121.96(14) . . ?
O1 C1 C10 116.47(13) . . ?
N1 C1 C10 121.52(13) . . ?
N1 C2 C3 112.36(15) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.34(16) . . ?
C5 C4 N1 119.17(15) . . ?
C9 C4 N1 119.46(16) . . ?
C6 C5 C4 117.77(18) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
F1 C6 C7 120.20(17) . . ?
F1 C6 C5 117.16(19) . . ?
C7 C6 C5 122.64(19) . . ?
C7 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C6 C7 C8 118.38(18) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
C7 C8 C9 121.15(19) . . ?
C7 C8 F1' 127.8(4) . . ?
C9 C8 F1' 110.6(4) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C4 118.62(18) . . ?
C8 C9 H9A 120.7 . . ?
C4 C9 H9A 120.7 . . ?
N15 C10 C11 122.70(14) . . ?
N15 C10 C1 112.02(13) . . ?
C11 C10 C1 124.80(13) . . ?
C12 C11 C10 118.08(14) . . ?
C12 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
C13 C12 C11 119.70(14) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 118.81(14) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
N15 C14 C13 121.76(14) . . ?
N15 C14 C29 116.33(13) . . ?
C13 C14 C29 121.87(13) . . ?
C14 N15 C10 118.92(13) . . ?
C14 N15 Gd1 123.79(10) . . ?
C10 N15 Gd1 117.10(9) . . ?
O2 C16 N2 118.99(15) . . ?
O2 C16 C25 117.25(14) . . ?
N2 C16 C25 123.67(15) . . ?
N2 C17 C18 112.62(16) . . ?
N2 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.69(16) . . ?
C20 C19 N2 119.06(15) . . ?
C24 C19 N2 120.23(15) . . ?
C21 C20 C19 117.60(16) . . ?
C21 C20 H20A 121.2 . . ?
C19 C20 H20A 121.2 . . ?
F2 C21 C22 118.49(17) . . ?
F2 C21 C20 118.06(17) . . ?
C22 C21 C20 123.45(17) . . ?
C21 C22 C23 117.60(17) . . ?
C21 C22 H22A 121.2 . . ?
C23 C22 H22A 121.2 . . ?
C22 C23 C24 120.86(17) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 119.66(17) . . ?
C23 C24 H24A 120.2 . . ?
C19 C24 H24A 120.2 . . ?
N30 C25 C26 122.13(15) . . ?
N30 C25 C16 110.55(13) . . ?
C26 C25 C16 127.18(14) . . ?
C27 C26 C25 118.56(15) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 119.68(15) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C29 118.51(15) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
N30 C29 C28 122.01(14) . . ?
N30 C29 C14 115.87(13) . . ?
C28 C29 C14 122.13(14) . . ?
C29 N30 C25 119.06(13) . . ?
C29 N30 Gd1 120.58(10) . . ?
C25 N30 Gd1 119.38(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1N N1N O3N -171.90(16) . . . . ?
Gd1 O1N N1N O2N 9.00(16) . . . . ?
Gd1 O2N N1N O3N 171.91(16) . . . . ?
Gd1 O2N N1N O1N -9.00(16) . . . . ?
Gd1 O4N N2N O6N 170.80(15) . . . . ?
Gd1 O4N N2N O5N -8.48(14) . . . . ?
Gd1 O5N N2N O6N -170.83(15) . . . . ?
Gd1 O5N N2N O4N 8.46(14) . . . . ?
Gd1 O8N N3N O9N -178.03(16) . . . . ?
Gd1 O8N N3N O7N 0.81(16) . . . . ?
Gd1 O7N N3N O9N 178.04(15) . . . . ?
Gd1 O7N N3N O8N -0.81(16) . . . . ?
Gd1 O1 C1 N1 137.82(12) . . . . ?
Gd1 O1 C1 C10 -44.81(16) . . . . ?
C4 N1 C1 O1 -164.80(15) . . . . ?
C2 N1 C1 O1 4.4(2) . . . . ?
C4 N1 C1 C10 18.0(2) . . . . ?
C2 N1 C1 C10 -172.80(14) . . . . ?
C1 N1 C2 C3 -90.42(19) . . . . ?
C4 N1 C2 C3 79.5(2) . . . . ?
C1 N1 C4 C5 62.4(2) . . . . ?
C2 N1 C4 C5 -107.15(17) . . . . ?
C1 N1 C4 C9 -119.81(18) . . . . ?
C2 N1 C4 C9 70.7(2) . . . . ?
C9 C4 C5 C6 1.7(2) . . . . ?
N1 C4 C5 C6 179.48(15) . . . . ?
C4 C5 C6 F1 -178.41(15) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
F1 C6 C7 C8 177.17(17) . . . . ?
C5 C6 C7 C8 -2.6(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C8 F1' -170.8(4) . . . . ?
C7 C8 C9 C4 2.1(3) . . . . ?
F1' C8 C9 C4 175.0(3) . . . . ?
C5 C4 C9 C8 -3.4(3) . . . . ?
N1 C4 C9 C8 178.82(15) . . . . ?
O1 C1 C10 N15 28.35(19) . . . . ?
N1 C1 C10 N15 -154.26(14) . . . . ?
O1 C1 C10 C11 -143.83(15) . . . . ?
N1 C1 C10 C11 33.6(2) . . . . ?
N15 C10 C11 C12 1.0(2) . . . . ?
C1 C10 C11 C12 172.35(14) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C12 C13 C14 N15 0.8(2) . . . . ?
C12 C13 C14 C29 -176.75(14) . . . . ?
C13 C14 N15 C10 0.8(2) . . . . ?
C29 C14 N15 C10 178.53(13) . . . . ?
C13 C14 N15 Gd1 -173.97(11) . . . . ?
C29 C14 N15 Gd1 3.73(18) . . . . ?
C11 C10 N15 C14 -1.8(2) . . . . ?
C1 C10 N15 C14 -174.13(13) . . . . ?
C11 C10 N15 Gd1 173.39(11) . . . . ?
C1 C10 N15 Gd1 1.02(16) . . . . ?
Gd1 O2 C16 N2 178.06(11) . . . . ?
Gd1 O2 C16 C25 -5.4(2) . . . . ?
C19 N2 C16 O2 -164.64(16) . . . . ?
C17 N2 C16 O2 5.1(2) . . . . ?
C19 N2 C16 C25 19.0(3) . . . . ?
C17 N2 C16 C25 -171.20(15) . . . . ?
C16 N2 C17 C18 -82.0(2) . . . . ?
C19 N2 C17 C18 88.65(19) . . . . ?
C16 N2 C19 C20 69.5(2) . . . . ?
C17 N2 C19 C20 -100.35(19) . . . . ?
C16 N2 C19 C24 -111.9(2) . . . . ?
C17 N2 C19 C24 78.2(2) . . . . ?
C24 C19 C20 C21 3.2(3) . . . . ?
N2 C19 C20 C21 -178.21(16) . . . . ?
C19 C20 C21 F2 -179.52(18) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
F2 C21 C22 C23 176.67(19) . . . . ?
C20 C21 C22 C23 -3.0(3) . . . . ?
C21 C22 C23 C24 2.5(3) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
C20 C19 C24 C23 -3.7(3) . . . . ?
N2 C19 C24 C23 177.79(16) . . . . ?
O2 C16 C25 N30 9.7(2) . . . . ?
N2 C16 C25 N30 -173.93(15) . . . . ?
O2 C16 C25 C26 -166.07(17) . . . . ?
N2 C16 C25 C26 10.3(3) . . . . ?
N30 C25 C26 C27 1.9(3) . . . . ?
C16 C25 C26 C27 177.17(17) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 -1.7(3) . . . . ?
C27 C28 C29 N30 1.2(2) . . . . ?
C27 C28 C29 C14 -178.41(15) . . . . ?
N15 C14 C29 N30 -10.2(2) . . . . ?
C13 C14 C29 N30 167.52(14) . . . . ?
N15 C14 C29 C28 169.45(14) . . . . ?
C13 C14 C29 C28 -12.9(2) . . . . ?
C28 C29 N30 C25 0.9(2) . . . . ?
C14 C29 N30 C25 -179.48(13) . . . . ?
C28 C29 N30 Gd1 -167.73(12) . . . . ?
C14 C29 N30 Gd1 11.88(17) . . . . ?
C26 C25 N30 C29 -2.5(2) . . . . ?
C16 C25 N30 C29 -178.47(13) . . . . ?
C26 C25 N30 Gd1 166.30(13) . . . . ?
C16 C25 N30 Gd1 -9.69(17) . . . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 2203713'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H26 F2 La N7 O12, C2 H3 N'
_chemical_formula_sum            'C30 H29 F2 La N8 O12'
_chemical_formula_weight         870.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.2480(11)
_cell_length_b                   10.8097(12)
_cell_length_c                   27.309(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.008(3)
_cell_angle_gamma                90.00
_cell_volume                     3610.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    123.00
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8576.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38328
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      123.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8302
_reflns_number_total             10499
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C11(H11), C18(H18), C17(H17), C12(H12), C13(H13), C22(H22),
 C26(H26), C4(H4), C23(H23), C5(H5), C25(H25), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2S(H2SA,H2SB,H2SC), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.555863(10) 0.839913(12) 0.614862(4) 0.01352(4) Uani 1 1 d . . .
F2 F 1.19468(11) 0.95468(15) 0.79328(6) 0.0350(4) Uani 1 1 d . . .
O9 O 0.41387(13) 0.82300(15) 0.68634(6) 0.0201(4) Uani 1 1 d . . .
O11 O 0.34311(13) 0.78860(16) 0.61321(6) 0.0202(3) Uani 1 1 d . . .
O6 O 0.42667(13) 0.96391(15) 0.54581(6) 0.0211(4) Uani 1 1 d . . .
O1 O 0.49930(13) 0.68581(15) 0.54865(6) 0.0193(3) Uani 1 1 d . . .
O5 O 0.77213(13) 0.86239(15) 0.62845(6) 0.0207(4) Uani 1 1 d . . .
O2 O 0.61356(12) 0.98819(15) 0.68294(6) 0.0188(3) Uani 1 1 d . . .
O3 O 0.71795(14) 0.68793(16) 0.59728(6) 0.0257(4) Uani 1 1 d . . .
O8 O 0.44268(14) 1.04287(16) 0.61854(6) 0.0262(4) Uani 1 1 d . . .
N3 N 0.63742(15) 0.75066(17) 0.70219(6) 0.0143(4) Uani 1 1 d . . .
O1W O 0.65284(16) 0.95919(19) 0.55002(7) 0.0284(4) Uani 1 1 d . . .
N2 N 0.51964(14) 0.60198(17) 0.64045(7) 0.0147(4) Uani 1 1 d . . .
N1 N 0.35698(15) 0.55957(19) 0.52921(7) 0.0196(4) Uani 1 1 d . . .
O4 O 0.89257(14) 0.72648(19) 0.60809(7) 0.0335(5) Uani 1 1 d . . .
N4 N 0.77073(15) 1.04125(18) 0.72387(7) 0.0180(4) Uani 1 1 d . . .
N7 N 0.33066(15) 0.79810(18) 0.65869(7) 0.0174(4) Uani 1 1 d . . .
O10 O 0.24108(15) 0.7824(2) 0.67504(7) 0.0393(5) Uani 1 1 d . . .
N5 N 0.79707(16) 0.7579(2) 0.61120(7) 0.0218(4) Uani 1 1 d . . .
O7 O 0.33118(19) 1.1252(2) 0.56385(8) 0.0520(7) Uani 1 1 d . . .
F1 F 0.01310(16) 0.2624(2) 0.57763(8) 0.0638(6) Uani 1 1 d . . .
N6 N 0.39872(17) 1.0460(2) 0.57572(8) 0.0246(5) Uani 1 1 d . . .
C21 C 0.87873(18) 1.0107(2) 0.74352(8) 0.0178(5) Uani 1 1 d . . .
C9 C 0.44001(18) 0.5966(2) 0.55921(8) 0.0179(5) Uani 1 1 d . . .
C10 C 0.46938(17) 0.5282(2) 0.60648(8) 0.0164(4) Uani 1 1 d . . .
C15 C 0.61671(18) 0.6363(2) 0.71860(8) 0.0164(5) Uani 1 1 d . . .
C16 C 0.64756(19) 0.6003(2) 0.76654(8) 0.0205(5) Uani 1 1 d . . .
H16 H 0.6292 0.5206 0.7782 0.025 Uiso 1 1 calc R . .
C11 C 0.45866(18) 0.4015(2) 0.61268(9) 0.0200(5) Uani 1 1 d . . .
H11 H 0.4232 0.3518 0.5879 0.024 Uiso 1 1 calc R . .
C14 C 0.55904(17) 0.5512(2) 0.68287(8) 0.0166(4) Uani 1 1 d . . .
C18 C 0.72941(19) 0.7999(2) 0.77931(8) 0.0204(5) Uani 1 1 d . . .
H18 H 0.7701 0.8574 0.7993 0.024 Uiso 1 1 calc R . .
N1S N 0.88773(18) 0.9866(2) 0.54264(8) 0.0317(5) Uani 1 1 d . . .
C19 C 0.69235(18) 0.8303(2) 0.73199(8) 0.0162(4) Uani 1 1 d . . .
C17 C 0.7052(2) 0.6829(2) 0.79663(9) 0.0234(5) Uani 1 1 d . . .
H17 H 0.7282 0.6596 0.8291 0.028 Uiso 1 1 calc R . .
C12 C 0.50095(19) 0.3497(2) 0.65585(9) 0.0226(5) Uani 1 1 d . . .
H12 H 0.4962 0.2630 0.6609 0.027 Uiso 1 1 calc R . .
C13 C 0.55033(19) 0.4248(2) 0.69168(9) 0.0207(5) Uani 1 1 d . . .
H13 H 0.5779 0.3905 0.7219 0.025 Uiso 1 1 calc R . .
C3 C 0.26944(18) 0.4804(2) 0.54351(8) 0.0195(5) Uani 1 1 d . . .
C22 C 0.9184(2) 1.0694(2) 0.78596(9) 0.0227(5) Uani 1 1 d . . .
H22 H 0.8722 1.1223 0.8034 0.027 Uiso 1 1 calc R . .
C26 C 0.94464(19) 0.9337(2) 0.71759(9) 0.0234(5) Uani 1 1 d . . .
H26 H 0.9168 0.8945 0.6884 0.028 Uiso 1 1 calc R . .
C27 C 0.7569(2) 1.1685(2) 0.70447(9) 0.0247(5) Uani 1 1 d . . .
H27A H 0.7925 1.2276 0.7280 0.030 Uiso 1 1 calc R . .
H27B H 0.6780 1.1888 0.7014 0.030 Uiso 1 1 calc R . .
C20 C 0.69292(18) 0.9589(2) 0.71106(8) 0.0163(4) Uani 1 1 d . . .
C4 C 0.2461(2) 0.3748(2) 0.51647(9) 0.0254(5) Uani 1 1 d . . .
H4 H 0.2901 0.3527 0.4902 0.031 Uiso 1 1 calc R . .
C23 C 1.0258(2) 1.0503(2) 0.80276(9) 0.0254(5) Uani 1 1 d . . .
H23 H 1.0546 1.0901 0.8316 0.030 Uiso 1 1 calc R . .
C5 C 0.1584(2) 0.3011(2) 0.52780(10) 0.0293(6) Uani 1 1 d . . .
H5 H 0.1410 0.2284 0.5095 0.035 Uiso 1 1 calc R . .
C2 C 0.3370(2) 0.6250(3) 0.48173(9) 0.0310(6) Uani 1 1 d . . .
H2A H 0.3109 0.5649 0.4564 0.037 Uiso 1 1 calc R . .
H2B H 0.4065 0.6610 0.4714 0.037 Uiso 1 1 calc R . .
C24 C 1.08913(19) 0.9729(2) 0.77682(10) 0.0247(5) Uani 1 1 d . . .
C25 C 1.0520(2) 0.9140(3) 0.73462(10) 0.0285(6) Uani 1 1 d . . .
H25 H 1.0987 0.8610 0.7175 0.034 Uiso 1 1 calc R . .
C1S C 0.9736(2) 0.9708(3) 0.55923(10) 0.0288(6) Uani 1 1 d . . .
C8 C 0.2060(2) 0.5148(3) 0.58138(10) 0.0312(6) Uani 1 1 d . . .
H8 H 0.2211 0.5891 0.5990 0.037 Uiso 1 1 calc R . .
C6 C 0.0982(2) 0.3353(3) 0.56564(12) 0.0380(7) Uani 1 1 d . . .
C1 C 0.2530(3) 0.7269(3) 0.48573(11) 0.0437(8) Uani 1 1 d . . .
H1A H 0.2419 0.7685 0.4540 0.066 Uiso 1 1 calc R . .
H1B H 0.2791 0.7869 0.5106 0.066 Uiso 1 1 calc R . .
H1C H 0.1837 0.6911 0.4952 0.066 Uiso 1 1 calc R . .
C7 C 0.1194(2) 0.4391(3) 0.59341(12) 0.0442(8) Uani 1 1 d . . .
H7 H 0.0761 0.4589 0.6202 0.053 Uiso 1 1 calc R . .
C2S C 1.0833(2) 0.9485(4) 0.58083(12) 0.0529(10) Uani 1 1 d . . .
H2SA H 1.1369 0.9614 0.5559 0.079 Uiso 1 1 calc R . .
H2SB H 1.0884 0.8633 0.5929 0.079 Uiso 1 1 calc R . .
H2SC H 1.0981 1.0060 0.6081 0.079 Uiso 1 1 calc R . .
C28 C 0.8052(3) 1.1834(3) 0.65528(11) 0.0495(9) Uani 1 1 d . . .
H28A H 0.7699 1.1254 0.6319 0.074 Uiso 1 1 calc R . .
H28B H 0.8838 1.1663 0.6584 0.074 Uiso 1 1 calc R . .
H28C H 0.7933 1.2683 0.6436 0.074 Uiso 1 1 calc R . .
H1WA H 0.624(2) 0.981(3) 0.5250(11) 0.041(9) Uiso 1 1 d . . .
H1WB H 0.722(3) 0.963(4) 0.5463(13) 0.074(13) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O9 2.6878(16) . ?
La1 O11 2.6623(16) . ?
La1 O6 2.7465(16) . ?
La1 O1 2.5283(16) . ?
La1 O5 2.6664(16) . ?
La1 O2 2.5272(15) . ?
La1 O3 2.6403(17) . ?
La1 O8 2.5999(17) . ?
La1 N3 2.7141(18) . ?
La1 O1W 2.5356(18) . ?
La1 N2 2.7079(19) . ?
F2 C24 1.361(3) . ?
O9 N7 1.265(2) . ?
O11 N7 1.263(2) . ?
O6 N6 1.265(3) . ?
O1 C9 1.250(3) . ?
O5 N5 1.267(3) . ?
O2 C20 1.248(3) . ?
O3 N5 1.272(3) . ?
O8 N6 1.262(2) . ?
N3 C15 1.343(3) . ?
N3 C19 1.341(3) . ?
O1W H1WA 0.79(3) . ?
O1W H1WB 0.86(4) . ?
N2 C10 1.347(3) . ?
N2 C14 1.348(3) . ?
N1 C9 1.334(3) . ?
N1 C3 1.442(3) . ?
N1 C2 1.486(3) . ?
O4 N5 1.225(3) . ?
N4 C21 1.439(3) . ?
N4 C27 1.481(3) . ?
N4 C20 1.337(3) . ?
N7 O10 1.218(2) . ?
O7 N6 1.222(3) . ?
F1 C6 1.360(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.381(3) . ?
C9 C10 1.515(3) . ?
C10 C11 1.387(3) . ?
C15 C16 1.399(3) . ?
C15 C14 1.492(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C14 C13 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C17 1.388(3) . ?
N1S C1S 1.136(3) . ?
C19 C20 1.504(3) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C3 C4 1.381(3) . ?
C3 C8 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.352(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.515(4) . ?
C24 C25 1.373(3) . ?
C25 H25 0.9500 . ?
C1S C2S 1.458(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(4) . ?
C6 C7 1.372(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 La1 O6 99.23(5) . . ?
O9 La1 N3 63.90(5) . . ?
O9 La1 N2 68.10(5) . . ?
O11 La1 O9 47.78(5) . . ?
O11 La1 O6 64.02(5) . . ?
O11 La1 O5 170.28(5) . . ?
O11 La1 N3 104.81(5) . . ?
O11 La1 N2 68.47(5) . . ?
O1 La1 O9 108.12(5) . . ?
O1 La1 O11 67.63(5) . . ?
O1 La1 O6 72.79(5) . . ?
O1 La1 O5 113.11(5) . . ?
O1 La1 O3 68.93(5) . . ?
O1 La1 O8 117.19(5) . . ?
O1 La1 N3 117.94(5) . . ?
O1 La1 O1W 87.50(6) . . ?
O1 La1 N2 61.08(5) . . ?
O5 La1 O9 125.52(5) . . ?
O5 La1 O6 125.69(5) . . ?
O5 La1 N3 65.98(5) . . ?
O5 La1 N2 103.04(5) . . ?
O2 La1 O9 71.06(5) . . ?
O2 La1 O11 112.35(5) . . ?
O2 La1 O6 108.93(5) . . ?
O2 La1 O1 178.15(5) . . ?
O2 La1 O5 66.58(5) . . ?
O2 La1 O3 110.16(5) . . ?
O2 La1 O8 64.24(5) . . ?
O2 La1 N3 60.21(5) . . ?
O2 La1 O1W 93.91(6) . . ?
O2 La1 N2 117.12(5) . . ?
O3 La1 O9 127.67(5) . . ?
O3 La1 O11 127.73(5) . . ?
O3 La1 O6 126.19(5) . . ?
O3 La1 O5 48.02(5) . . ?
O3 La1 N3 72.12(5) . . ?
O3 La1 N2 65.85(5) . . ?
O8 La1 O9 70.29(5) . . ?
O8 La1 O11 69.70(5) . . ?
O8 La1 O6 47.59(5) . . ?
O8 La1 O5 116.46(5) . . ?
O8 La1 O3 159.99(6) . . ?
O8 La1 N3 116.00(5) . . ?
O8 La1 N2 134.15(6) . . ?
N3 La1 O6 161.63(5) . . ?
O1W La1 O9 152.42(6) . . ?
O1W La1 O11 126.02(6) . . ?
O1W La1 O6 63.03(6) . . ?
O1W La1 O5 63.42(6) . . ?
O1W La1 O3 78.77(6) . . ?
O1W La1 O8 82.42(6) . . ?
O1W La1 N3 129.06(6) . . ?
O1W La1 N2 138.79(6) . . ?
N2 La1 O6 122.98(5) . . ?
N2 La1 N3 59.56(5) . . ?
N7 O9 La1 96.47(12) . . ?
N7 O11 La1 97.76(12) . . ?
N6 O6 La1 93.71(12) . . ?
C9 O1 La1 118.95(14) . . ?
N5 O5 La1 97.13(13) . . ?
C20 O2 La1 118.08(14) . . ?
N5 O3 La1 98.27(13) . . ?
N6 O8 La1 100.91(13) . . ?
C15 N3 La1 123.57(14) . . ?
C19 N3 La1 117.06(14) . . ?
C19 N3 C15 119.05(19) . . ?
La1 O1W H1WA 123(2) . . ?
La1 O1W H1WB 128(2) . . ?
H1WA O1W H1WB 107(3) . . ?
C10 N2 La1 117.35(14) . . ?
C10 N2 C14 118.7(2) . . ?
C14 N2 La1 123.54(14) . . ?
C9 N1 C3 124.46(19) . . ?
C9 N1 C2 118.6(2) . . ?
C3 N1 C2 115.36(19) . . ?
C21 N4 C27 115.62(19) . . ?
C20 N4 C21 125.0(2) . . ?
C20 N4 C27 117.25(19) . . ?
O11 N7 O9 117.97(18) . . ?
O10 N7 O9 121.6(2) . . ?
O10 N7 O11 120.4(2) . . ?
O5 N5 O3 116.52(19) . . ?
O4 N5 O5 121.5(2) . . ?
O4 N5 O3 122.0(2) . . ?
O8 N6 O6 117.56(19) . . ?
O7 N6 O6 121.5(2) . . ?
O7 N6 O8 121.0(2) . . ?
C22 C21 N4 118.8(2) . . ?
C26 C21 N4 119.9(2) . . ?
C26 C21 C22 121.1(2) . . ?
O1 C9 N1 121.6(2) . . ?
O1 C9 C10 117.3(2) . . ?
N1 C9 C10 121.1(2) . . ?
N2 C10 C9 112.2(2) . . ?
N2 C10 C11 122.9(2) . . ?
C11 C10 C9 124.5(2) . . ?
N3 C15 C16 121.4(2) . . ?
N3 C15 C14 116.15(19) . . ?
C16 C15 C14 122.4(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 H11 121.0 . . ?
N2 C14 C15 116.5(2) . . ?
N2 C14 C13 121.4(2) . . ?
C13 C14 C15 122.0(2) . . ?
C19 C18 H18 121.0 . . ?
C19 C18 C17 117.9(2) . . ?
C17 C18 H18 121.0 . . ?
N3 C19 C18 122.9(2) . . ?
N3 C19 C20 112.03(19) . . ?
C18 C19 C20 124.4(2) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C4 C3 N1 118.8(2) . . ?
C8 C3 N1 120.0(2) . . ?
C8 C3 C4 121.1(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C26 H26 120.3 . . ?
C21 C26 C25 119.3(2) . . ?
C25 C26 H26 120.3 . . ?
N4 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
N4 C27 C28 112.1(2) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
O2 C20 N4 120.9(2) . . ?
O2 C20 C19 116.7(2) . . ?
N4 C20 C19 122.3(2) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.9 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C1 111.4(2) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
F2 C24 C23 118.3(2) . . ?
F2 C24 C25 118.5(2) . . ?
C23 C24 C25 123.2(2) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 C26 118.5(2) . . ?
C24 C25 H25 120.8 . . ?
N1S C1S C2S 179.1(3) . . ?
C3 C8 H8 120.5 . . ?
C3 C8 C7 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
F1 C6 C7 117.8(3) . . ?
C5 C6 F1 118.7(3) . . ?
C5 C6 C7 123.4(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O9 N7 O11 1.4(2) . . . . ?
La1 O9 N7 O10 -179.3(2) . . . . ?
La1 O11 N7 O9 -1.4(2) . . . . ?
La1 O11 N7 O10 179.3(2) . . . . ?
La1 O6 N6 O8 4.7(2) . . . . ?
La1 O6 N6 O7 -174.9(2) . . . . ?
La1 O1 C9 N1 138.15(18) . . . . ?
La1 O1 C9 C10 -44.6(2) . . . . ?
La1 O5 N5 O3 -2.4(2) . . . . ?
La1 O5 N5 O4 177.49(18) . . . . ?
La1 O2 C20 N4 135.59(18) . . . . ?
La1 O2 C20 C19 -48.2(2) . . . . ?
La1 O3 N5 O5 2.4(2) . . . . ?
La1 O3 N5 O4 -177.46(18) . . . . ?
La1 O8 N6 O6 -5.1(2) . . . . ?
La1 O8 N6 O7 174.5(2) . . . . ?
La1 N3 C15 C16 -170.86(16) . . . . ?
La1 N3 C15 C14 9.0(3) . . . . ?
La1 N3 C19 C18 173.90(17) . . . . ?
La1 N3 C19 C20 2.8(2) . . . . ?
La1 N2 C10 C9 -1.2(2) . . . . ?
La1 N2 C10 C11 171.51(17) . . . . ?
La1 N2 C14 C15 5.6(3) . . . . ?
La1 N2 C14 C13 -171.61(16) . . . . ?
F2 C24 C25 C26 -179.4(2) . . . . ?
O9 La1 O11 N7 0.78(11) . . . . ?
O9 La1 O6 N6 49.57(13) . . . . ?
O9 La1 O1 C9 -20.98(17) . . . . ?
O9 La1 O5 N5 112.97(12) . . . . ?
O9 La1 O2 C20 103.96(17) . . . . ?
O9 La1 O3 N5 -108.41(13) . . . . ?
O9 La1 O8 N6 -121.12(15) . . . . ?
O9 La1 N3 C15 74.31(17) . . . . ?
O9 La1 N3 C19 -99.08(16) . . . . ?
O9 La1 N2 C10 114.49(16) . . . . ?
O9 La1 N2 C14 -72.73(16) . . . . ?
O11 La1 O9 N7 -0.77(11) . . . . ?
O11 La1 O6 N6 82.80(13) . . . . ?
O11 La1 O1 C9 -46.92(16) . . . . ?
O11 La1 O5 N5 69.2(3) . . . . ?
O11 La1 O2 C20 128.58(16) . . . . ?
O11 La1 O3 N5 -169.99(11) . . . . ?
O11 La1 O8 N6 -70.06(14) . . . . ?
O11 La1 N3 C15 48.93(18) . . . . ?
O11 La1 N3 C19 -124.46(15) . . . . ?
O11 La1 N2 C10 62.80(15) . . . . ?
O11 La1 N2 C14 -124.42(17) . . . . ?
O6 La1 O9 N7 40.92(13) . . . . ?
O6 La1 O11 N7 -132.31(14) . . . . ?
O6 La1 O1 C9 -115.30(17) . . . . ?
O6 La1 O5 N5 -107.97(13) . . . . ?
O6 La1 O2 C20 -162.51(15) . . . . ?
O6 La1 O3 N5 106.92(13) . . . . ?
O6 La1 O8 N6 2.80(13) . . . . ?
O6 La1 N3 C15 99.0(2) . . . . ?
O6 La1 N3 C19 -74.4(2) . . . . ?
O6 La1 N2 C10 27.63(17) . . . . ?
O6 La1 N2 C14 -159.59(15) . . . . ?
O1 La1 O9 N7 -33.88(13) . . . . ?
O1 La1 O11 N7 146.63(14) . . . . ?
O1 La1 O6 N6 155.81(14) . . . . ?
O1 La1 O5 N5 -23.10(14) . . . . ?
O1 La1 O2 C20 39.7(16) . . . . ?
O1 La1 O3 N5 154.48(14) . . . . ?
O1 La1 O8 N6 -20.32(16) . . . . ?
O1 La1 N3 C15 -23.29(19) . . . . ?
O1 La1 N3 C19 163.32(15) . . . . ?
O1 La1 N2 C10 -12.76(14) . . . . ?
O1 La1 N2 C14 160.02(18) . . . . ?
O1 C9 C10 N2 28.9(3) . . . . ?
O1 C9 C10 C11 -143.7(2) . . . . ?
O5 La1 O9 N7 -171.70(11) . . . . ?
O5 La1 O11 N7 50.2(3) . . . . ?
O5 La1 O6 N6 -97.73(13) . . . . ?
O5 La1 O1 C9 122.57(16) . . . . ?
O5 La1 O2 C20 -40.93(16) . . . . ?
O5 La1 O3 N5 -1.39(12) . . . . ?
O5 La1 O8 N6 118.14(14) . . . . ?
O5 La1 N3 C15 -127.77(18) . . . . ?
O5 La1 N3 C19 58.84(15) . . . . ?
O5 La1 N2 C10 -122.17(15) . . . . ?
O5 La1 N2 C14 50.61(17) . . . . ?
O2 La1 O9 N7 147.88(13) . . . . ?
O2 La1 O11 N7 -31.37(14) . . . . ?
O2 La1 O6 N6 -23.46(14) . . . . ?
O2 La1 O1 C9 42.7(17) . . . . ?
O2 La1 O5 N5 154.91(14) . . . . ?
O2 La1 O3 N5 -27.24(14) . . . . ?
O2 La1 O8 N6 160.99(16) . . . . ?
O2 La1 N3 C15 156.50(19) . . . . ?
O2 La1 N3 C19 -16.89(15) . . . . ?
O2 La1 N2 C10 167.70(14) . . . . ?
O2 La1 N2 C14 -19.52(18) . . . . ?
O3 La1 O9 N7 -110.86(12) . . . . ?
O3 La1 O11 N7 110.73(13) . . . . ?
O3 La1 O6 N6 -158.06(12) . . . . ?
O3 La1 O1 C9 103.28(17) . . . . ?
O3 La1 O5 N5 1.39(12) . . . . ?
O3 La1 O2 C20 -20.25(17) . . . . ?
O3 La1 O8 N6 82.9(2) . . . . ?
O3 La1 N3 C15 -76.50(17) . . . . ?
O3 La1 N3 C19 110.11(16) . . . . ?
O3 La1 N2 C10 -91.08(16) . . . . ?
O3 La1 N2 C14 81.70(16) . . . . ?
O8 La1 O9 N7 79.29(12) . . . . ?
O8 La1 O11 N7 -80.60(13) . . . . ?
O8 La1 O6 N6 -2.75(12) . . . . ?
O8 La1 O1 C9 -97.63(17) . . . . ?
O8 La1 O5 N5 -163.21(12) . . . . ?
O8 La1 O2 C20 -179.36(18) . . . . ?
O8 La1 O3 N5 42.6(2) . . . . ?
O8 La1 N3 C15 123.25(17) . . . . ?
O8 La1 N3 C19 -50.14(17) . . . . ?
O8 La1 N2 C10 88.26(16) . . . . ?
O8 La1 N2 C14 -98.96(17) . . . . ?
N3 La1 O9 N7 -146.75(14) . . . . ?
N3 La1 O11 N7 32.09(14) . . . . ?
N3 La1 O6 N6 27.2(2) . . . . ?
N3 La1 O1 C9 48.51(18) . . . . ?
N3 La1 O5 N5 88.46(13) . . . . ?
N3 La1 O2 C20 33.81(15) . . . . ?
N3 La1 O3 N5 -74.83(13) . . . . ?
N3 La1 O8 N6 -167.11(13) . . . . ?
N3 La1 N2 C10 -173.80(17) . . . . ?
N3 La1 N2 C14 -1.02(15) . . . . ?
N3 C15 C16 C17 -3.2(3) . . . . ?
N3 C15 C14 N2 -9.3(3) . . . . ?
N3 C15 C14 C13 167.9(2) . . . . ?
N3 C19 C20 O2 28.3(3) . . . . ?
N3 C19 C20 N4 -155.6(2) . . . . ?
O1W La1 O9 N7 87.97(17) . . . . ?
O1W La1 O11 N7 -144.32(13) . . . . ?
O1W La1 O6 N6 -108.08(14) . . . . ?
O1W La1 O1 C9 -177.80(17) . . . . ?
O1W La1 O5 N5 -97.65(14) . . . . ?
O1W La1 O2 C20 -99.71(16) . . . . ?
O1W La1 O3 N5 62.82(13) . . . . ?
O1W La1 O8 N6 62.92(14) . . . . ?
O1W La1 N3 C15 -134.81(17) . . . . ?
O1W La1 N3 C19 51.80(18) . . . . ?
O1W La1 N2 C10 -57.81(18) . . . . ?
O1W La1 N2 C14 114.98(17) . . . . ?
N2 La1 O9 N7 -81.03(13) . . . . ?
N2 La1 O11 N7 80.20(13) . . . . ?
N2 La1 O6 N6 119.39(13) . . . . ?
N2 La1 O1 C9 30.02(16) . . . . ?
N2 La1 O5 N5 40.73(13) . . . . ?
N2 La1 O2 C20 52.19(17) . . . . ?
N2 La1 O3 N5 -138.80(14) . . . . ?
N2 La1 O8 N6 -95.30(15) . . . . ?
N2 La1 N3 C15 -4.51(16) . . . . ?
N2 La1 N3 C19 -177.90(18) . . . . ?
N2 C10 C11 C12 0.5(4) . . . . ?
N2 C14 C13 C12 0.6(3) . . . . ?
N1 C9 C10 N2 -153.9(2) . . . . ?
N1 C9 C10 C11 33.6(3) . . . . ?
N1 C3 C4 C5 -176.3(2) . . . . ?
N1 C3 C8 C7 177.7(3) . . . . ?
N4 C21 C22 C23 -173.8(2) . . . . ?
N4 C21 C26 C25 174.1(2) . . . . ?
F1 C6 C7 C8 -179.7(3) . . . . ?
C21 N4 C27 C28 76.0(3) . . . . ?
C21 N4 C20 O2 -160.9(2) . . . . ?
C21 N4 C20 C19 23.1(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C21 C26 C25 C24 -0.3(4) . . . . ?
C9 N1 C3 C4 -126.9(2) . . . . ?
C9 N1 C3 C8 57.5(3) . . . . ?
C9 N1 C2 C1 -94.3(3) . . . . ?
C9 C10 C11 C12 172.3(2) . . . . ?
C10 N2 C14 C15 178.31(19) . . . . ?
C10 N2 C14 C13 1.1(3) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C15 N3 C19 C18 0.2(3) . . . . ?
C15 N3 C19 C20 -170.93(19) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C15 C14 C13 C12 -176.5(2) . . . . ?
C16 C15 C14 N2 170.6(2) . . . . ?
C16 C15 C14 C13 -12.2(3) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C14 N2 C10 C9 -174.32(18) . . . . ?
C14 N2 C10 C11 -1.6(3) . . . . ?
C14 C15 C16 C17 177.0(2) . . . . ?
C18 C19 C20 O2 -142.7(2) . . . . ?
C18 C19 C20 N4 33.5(3) . . . . ?
C19 N3 C15 C16 2.4(3) . . . . ?
C19 N3 C15 C14 -177.75(19) . . . . ?
C19 C18 C17 C16 1.1(4) . . . . ?
C17 C18 C19 N3 -2.0(4) . . . . ?
C17 C18 C19 C20 168.1(2) . . . . ?
C3 N1 C9 O1 -163.5(2) . . . . ?
C3 N1 C9 C10 19.4(3) . . . . ?
C3 N1 C2 C1 71.9(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C8 C7 C6 -2.5(5) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
C22 C23 C24 F2 179.7(2) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
C27 N4 C21 C22 67.3(3) . . . . ?
C27 N4 C21 C26 -106.4(3) . . . . ?
C27 N4 C20 O2 1.7(3) . . . . ?
C27 N4 C20 C19 -174.3(2) . . . . ?
C20 N4 C21 C22 -129.9(2) . . . . ?
C20 N4 C21 C26 56.4(3) . . . . ?
C20 N4 C27 C28 -88.2(3) . . . . ?
C4 C3 C8 C7 2.2(4) . . . . ?
C4 C5 C6 F1 -178.8(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C2 N1 C9 O1 1.4(3) . . . . ?
C2 N1 C9 C10 -175.7(2) . . . . ?
C2 N1 C3 C4 67.8(3) . . . . ?
C2 N1 C3 C8 -107.8(3) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
