# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_2023s015_rm50
_database_code_depnum_ccdc_archive 'CCDC 2349361'
loop_
_audit_author_name
_audit_author_address
'Marzio Rancan'
;ICMATE CNR
Italy
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2023S015_RM50
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H82 Eu2 F40 N4 O25, 2(C8 H20 N)'
_chemical_formula_sum            'C126 H122 Eu2 F40 N6 O25'
_chemical_formula_weight         3184.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   18.6338(5)
_cell_length_b                   18.6338(5)
_cell_length_c                   42.6165(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14797.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      74.4501
_cell_measurement_theta_min      3.1506
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    7.027
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6424
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            166245
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'D8 Venture'
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'omega- and phi-scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5619
_reflns_number_total             7570
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.705
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     710
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.023
_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)+(0.1168P)²+176.3719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2609
_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, All O(H) groups
2. Shared sites
{C12A, C12B}
{C3A, C3B}
3. Restrained distances
 O5-C12
 1.42 with sigma of 0.02
 C12-C1B
 1.51 with sigma of 0.02
 O5-H7
 0.87 with sigma of 0.01
 O5-C1B
 2.37 with sigma of 0.04
 C12-H7
 1.884826 with sigma of 0.02
 Eu2-H7
 2.913838 with sigma of 0.02
 C24-F4 \\sim C24-F5 \\sim C25-F3 \\sim C25-F6 \\sim C25-F7 \\sim C12A-F4A
\\sim C12A-F5A \\sim C10A-F1A ~
 C10A-F2A \\sim C10A-F3A \\sim C10B-F1B \\sim C10B-F2B \\sim C10B-F3B \\sim
C12B-F4B \\sim C12B-F5B
 with sigma of 0.02
 C24-C25 \\sim C12A-C11 \\sim C12B-C11
 with sigma of 0.02
 C11-C12A \\sim C11-C12B \\sim C23-C24
 with sigma of 0.02
 F3-F6 \\sim F3-F7 \\sim F6-F7 \\sim F1A-F2A \\sim F2A-F3A \\sim F1A-F3A \\sim
F1B-F2B \\sim F2B-F3B \\sim F1B-
 F3B
 with sigma of 0.02
 C24-F3 \\sim C24-F6 \\sim C24-F7 \\sim C12A-F1A \\sim C12A-F2A \\sim C12A-F3A
\\sim C12B-F1B \\sim C12B-
 F2B \\sim C12B-F3B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C12A) = Uanis(C12B)
Uanis(C3A) = Uanis(C3B)
Uanis(O5) = Uanis(O7) = Uanis(O6)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12A, F4A, F5A, C10A, F1A, F2A, F3A, C12B, F4B, F5B, C10B, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C12B)=Sof(F4B)=Sof(F5B)=Sof(C10B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(C12A)=Sof(F4A)=Sof(F5A)=Sof(C10A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Fixed Sof: C1A(0.5) H1Aa(0.5) H1Ab(0.5) C3A(0.5) H3Aa(0.5) H3Ab(0.5)
 H3Ac(0.5) C2B(0.5) H2Ba(0.5) H2Bb(0.5) C3B(0.5) H3Ba(0.5) H3Bb(0.5) H3Bc(0.5)
 H7(0.25) C12(0.25) H12a(0.25) H12b(0.25) C1B(0.25) H1Ba(0.25) H1Bb(0.25)
 H1Bc(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C1A(H1Aa,H1Ab), C2B(H2Ba,H2Bb), C12(H12a,H12b)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C14(H14), C15(H15), C17(H17), C18(H18),
 C21(H21), C26(H26)
7.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C29(H29a,H29b,
 H29c), C3A(H3Aa,H3Ab,H3Ac), C3B(H3Ba,H3Bb,H3Bc), C1B(H1Ba,H1Bb,H1Bc)
;
_atom_sites_solution_hydrogens   mixed
_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
Eu1 Eu 0.750000 0.750000 0.25737(2) 0.0237(2) Uani 1 4 d S T P . .
Eu2 Eu 0.750000 0.750000 0.54143(2) 0.0180(2) Uani 1 4 d DS T P C .
F3 F 0.5585(4) 1.0362(3) 0.57721(16) 0.089(2) Uani 1 1 d D . . . .
F4 F 0.5873(3) 0.9092(3) 0.60063(10) 0.0502(14) Uani 1 1 d D . . . .
F5 F 0.4908(3) 0.9066(3) 0.57079(14) 0.0581(14) Uani 1 1 d D . . . .
F6 F 0.6518(3) 0.9930(3) 0.55433(18) 0.081(2) Uani 1 1 d D . . . .
F7 F 0.5495(4) 0.9949(3) 0.52993(14) 0.0756(18) Uani 1 1 d D . . . .
C12A C 0.6172(5) 0.5601(5) 0.21402(19) 0.0705(19) Uani 0.410(11) 1 d D U P A 1
F4A F 0.6689(12) 0.5105(11) 0.2121(5) 0.102(5) Uani 0.410(11) 1 d D U P A 1
F5A F 0.5580(12) 0.5196(13) 0.2227(5) 0.087(4) Uani 0.410(11) 1 d D U P A 1
C10A C 0.6007(10) 0.5837(11) 0.1825(5) 0.090(4) Uani 0.410(11) 1 d D U P A 1
F1A F 0.5706(12) 0.5325(11) 0.1646(3) 0.109(6) Uani 0.410(11) 1 d D U P A 1
F2A F 0.5540(11) 0.6401(11) 0.1840(5) 0.116(5) Uani 0.410(11) 1 d D U P A 1
F3A F 0.6616(9) 0.6048(10) 0.1685(3) 0.093(5) Uani 0.410(11) 1 d D . P A 1
C12B C 0.6172(5) 0.5601(5) 0.21402(19) 0.0705(19) Uani 0.590(11) 1 d D U P A 2
F4B F 0.6758(7) 0.5443(7) 0.1960(4) 0.095(3) Uani 0.590(11) 1 d D U P A 2
F5B F 0.5922(10) 0.4992(7) 0.2254(5) 0.100(4) Uani 0.590(11) 1 d D U P A 2
C10B C 0.5689(10) 0.5884(9) 0.1878(4) 0.095(3) Uani 0.590(11) 1 d D U P A 2
F1B F 0.5991(9) 0.6456(7) 0.1738(3) 0.112(4) Uani 0.590(11) 1 d D U P A 2
F2B F 0.5075(6) 0.6080(9) 0.2013(3) 0.123(4) Uani 0.590(11) 1 d D . P A 2
F3B F 0.5596(11) 0.5373(9) 0.1662(3) 0.130(6) Uani 0.590(11) 1 d D U P A 2
O1 O 0.3264(3) 0.6439(4) 0.37225(14) 0.0483(10) Uani 1 1 d . . . . .
O2 O 0.6473(3) 0.7211(3) 0.28820(13) 0.0428(13) Uani 1 1 d . . . . .
O3 O 0.6841(3) 0.6605(4) 0.23045(13) 0.0470(15) Uani 1 1 d . . . . .
O4 O 0.3222(3) 0.6560(4) 0.42543(14) 0.0483(10) Uani 1 1 d . . . . .
O5 O 0.6455(3) 0.7424(3) 0.50765(11) 0.0287(11) Uani 1 1 d . . . . .
O6 O 0.6581(3) 0.8293(3) 0.56152(12) 0.0325(11) Uani 1 1 d . . . . .
N1 N 0.4232(4) 0.6812(4) 0.39811(16) 0.0435(16) Uani 1 1 d . . . . .
N2 N 0.250000 0.750000 0.500000 0.029(2) Uani 1 4 d S T P . .
C1 C 0.4651(4) 0.6772(5) 0.36969(19) 0.0399(17) Uani 1 1 d . . . . .
C2 C 0.4770(5) 0.6124(5) 0.3553(2) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.455789 0.569930 0.363431 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5205(5) 0.6093(5) 0.3287(2) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.528074 0.564589 0.318480 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5527(4) 0.6711(5) 0.31697(19) 0.0394(17) Uani 1 1 d . . . . .
C5 C 0.5403(5) 0.7376(5) 0.33224(18) 0.0385(17) Uani 1 1 d . . . . .
H5 H 0.563061 0.779910 0.324780 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4951(5) 0.7408(5) 0.35807(19) 0.0390(17) Uani 1 1 d . . . . .
H6 H 0.484533 0.785553 0.367732 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3533(5) 0.6591(5) 0.40061(18) 0.0400(18) Uani 1 1 d . . . . .
C8 C 0.2549(4) 0.6088(6) 0.3689(2) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.2559(6) 0.5364(7) 0.3823(3) 0.063(3) Uani 1 1 d . . . . .
H9A H 0.210583 0.512089 0.377449 0.095 Uiso 1 1 calc R U . . .
H9B H 0.261713 0.539567 0.405126 0.095 Uiso 1 1 calc R U . . .
H9C H 0.295901 0.509237 0.373333 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6026(4) 0.6705(5) 0.28917(18) 0.0374(16) Uani 1 1 d . . . . .
C11 C 0.6343(5) 0.6190(4) 0.23845(17) 0.0393(18) Uani 1 1 d D . . . .
C13 C 0.4612(4) 0.7056(4) 0.42638(19) 0.0348(15) Uani 1 1 d . . . . .
C14 C 0.4570(4) 0.7755(5) 0.4349(2) 0.0374(17) Uani 1 1 d . . . . .
H14 H 0.428338 0.808308 0.423349 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4962(4) 0.7984(4) 0.46140(18) 0.0357(16) Uani 1 1 d . . . . .
H15 H 0.492525 0.846673 0.468415 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5405(4) 0.7500(4) 0.47728(16) 0.0250(13) Uani 1 1 d . . . . .
C17 C 0.5452(4) 0.6806(4) 0.4665(2) 0.0392(17) Uani 1 1 d . . . . .
H17 H 0.576862 0.647968 0.476669 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5048(4) 0.6572(4) 0.4413(2) 0.0382(17) Uani 1 1 d . . . . .
H18 H 0.507178 0.608730 0.434402 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1948(6) 0.6541(7) 0.3812(3) 0.080(4) Uani 1 1 d . . . . .
H19A H 0.195240 0.653258 0.404194 0.121 Uiso 1 1 calc R U . . .
H19B H 0.148897 0.635169 0.373584 0.121 Uiso 1 1 calc R U . . .
H19C H 0.200767 0.703616 0.373871 0.121 Uiso 1 1 calc R U . . .
C20 C 0.2489(5) 0.6060(7) 0.3331(2) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.202168 0.585862 0.327187 0.094 Uiso 1 1 calc R U . . .
H20B H 0.287235 0.575619 0.324613 0.094 Uiso 1 1 calc R U . . .
H20C H 0.253364 0.654541 0.324490 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5956(6) 0.6161(5) 0.2664(2) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.564067 0.577010 0.270167 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5867(4) 0.7729(4) 0.50452(18) 0.0328(15) Uani 1 1 d . . . . .
C23 C 0.5981(4) 0.8492(4) 0.55144(17) 0.0338(15) Uani 1 1 d D . . . .
C24 C 0.5643(4) 0.9119(4) 0.57061(17) 0.0419(17) Uani 1 1 d D . . . .
C25 C 0.5820(5) 0.9858(5) 0.5583(2) 0.057(2) Uani 1 1 d D . . . .
C26 C 0.5591(4) 0.8266(4) 0.52488(19) 0.0363(16) Uani 1 1 d . . . . .
H26 H 0.513774 0.847638 0.520517 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2091(5) 0.6996(5) 0.47872(19) 0.0446(19) Uani 1 1 d . . . . .
H28A H 0.176529 0.728155 0.465284 0.053 Uiso 1 1 calc R U . . .
H28B H 0.243671 0.674778 0.464800 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1656(6) 0.6441(6) 0.4960(2) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.139568 0.614342 0.480821 0.086 Uiso 1 1 calc R U . . .
H29B H 0.131335 0.668072 0.509894 0.086 Uiso 1 1 calc R U . . .
H29C H 0.197737 0.613706 0.508447 0.086 Uiso 1 1 calc R U . . .
N1A N 0.750000 0.750000 0.3968(3) 0.037(3) Uani 1 4 d S T P . .
C1A C 0.7095(9) 0.6992(10) 0.3752(4) 0.042(4) Uani 0.5 1 d . . P B -1
H1AA H 0.743724 0.673655 0.361397 0.051 Uiso 0.5 1 calc R U P B -1
H1AB H 0.675905 0.726728 0.361841 0.051 Uiso 0.5 1 calc R U P B -1
C3A C 0.6661(7) 0.6428(6) 0.3959(4) 0.079(4) Uani 0.5 1 d . U P B -1
H3AA H 0.622000 0.665240 0.403749 0.119 Uiso 0.5 1 calc R U P B -1
H3AB H 0.695769 0.627665 0.413741 0.119 Uiso 0.5 1 calc R U P B -1
H3AC H 0.653882 0.600971 0.383106 0.119 Uiso 0.5 1 calc R U P B -1
C2B C 0.7081(11) 0.6986(10) 0.4182(5) 0.050(4) Uani 0.5 1 d . . P B -2
H2BA H 0.673554 0.725784 0.431280 0.060 Uiso 0.5 1 calc R U P B -2
H2BB H 0.741415 0.672615 0.432287 0.060 Uiso 0.5 1 calc R U P B -2
C3B C 0.6661(7) 0.6428(6) 0.3959(4) 0.079(4) Uani 0.5 1 d . U P B -2
H3BA H 0.628795 0.618370 0.408111 0.119 Uiso 0.5 1 calc R U P B -2
H3BB H 0.700051 0.607363 0.387708 0.119 Uiso 0.5 1 calc R U P B -2
H3BC H 0.643957 0.668869 0.378469 0.119 Uiso 0.5 1 calc R U P B -2
O7 O 0.750000 0.750000 0.6001(3) 0.0483(10) Uani 1 4 d DS T P . .
H7 H 0.786(3) 0.724(4) 0.6064(5) 0.072 Uiso 0.25 1 d D U P . .
C12 C 0.735(4) 0.798(3) 0.6252(8) 0.083(15) Uani 0.25 1 d D . P C -1
H12A H 0.682363 0.803673 0.627608 0.100 Uiso 0.25 1 calc R U P C -1
H12B H 0.756081 0.845506 0.620870 0.100 Uiso 0.25 1 calc R U P C -1
C1B C 0.766(4) 0.767(4) 0.6549(6) 0.057(14) Uani 0.25 1 d D . P C -1
H1BA H 0.807302 0.796747 0.661509 0.085 Uiso 0.25 1 calc R U P C -1
H1BB H 0.782434 0.718057 0.651112 0.085 Uiso 0.25 1 calc R U P C -1
H1BC H 0.729842 0.767476 0.671470 0.085 Uiso 0.25 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.384(6) . ?
Eu1 O2 2.384(6) 4_565 ?
Eu1 O2 2.384(6) 3_655 ?
Eu1 O2 2.384(6) 2_665 ?
Eu1 O3 2.368(6) 2_665 ?
Eu1 O3 2.368(6) 4_565 ?
Eu1 O3 2.368(6) . ?
Eu1 O3 2.368(6) 3_655 ?
Eu2 O5 2.426(5) 3_655 ?
Eu2 O5 2.426(5) 2_665 ?
Eu2 O5 2.426(5) . ?
Eu2 O5 2.426(5) 4_565 ?
Eu2 O6 2.418(5) . ?
Eu2 O6 2.418(5) 3_655 ?
Eu2 O6 2.418(5) 2_665 ?
Eu2 O6 2.418(5) 4_565 ?
Eu2 O7 2.500(12) . ?
F3 C25 1.314(9) . ?
F4 C24 1.350(8) . ?
F5 C24 1.373(8) . ?
F6 C25 1.319(9) . ?
F7 C25 1.362(9) . ?
C12A F4A 1.338(13) . ?
C12A F5A 1.386(13) . ?
C12A C10A 1.45(3) . ?
C12A C11 1.546(9) . ?
C10A F1A 1.345(14) . ?
C10A F2A 1.366(14) . ?
C10A F3A 1.341(14) . ?
C12B F4B 1.366(11) . ?
C12B F5B 1.319(12) . ?
C12B C10B 1.53(2) . ?
C12B C11 1.546(9) . ?
C10B F1B 1.345(13) . ?
C10B F2B 1.333(14) . ?
C10B F3B 1.333(12) . ?
O1 C7 1.338(9) . ?
O1 C8 1.491(10) . ?
O2 C10 1.257(10) . ?
O3 C11 1.254(10) . ?
O4 C7 1.207(10) . ?
O5 C22 1.240(9) . ?
O6 C23 1.253(9) . ?
N1 C1 1.444(10) . ?
N1 C7 1.370(11) . ?
N1 C13 1.469(10) . ?
N2 C28 1.512(8) . ?
N2 C28 1.512(8) 12_666 ?
N2 C28 1.512(8) 11_566 ?
N2 C28 1.512(8) 2_565 ?
C1 C2 1.372(12) . ?
C1 C6 1.401(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(12) . ?
C4 C5 1.419(12) . ?
C4 C10 1.506(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(11) . ?
C6 H6 0.9500 . ?
C8 C9 1.465(16) . ?
C8 C19 1.498(13) . ?
C8 C20 1.533(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C21 1.409(11) . ?
C11 C21 1.394(11) . ?
C13 C14 1.355(12) . ?
C13 C18 1.369(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(10) . ?
C16 C17 1.375(10) . ?
C16 C22 1.507(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(11) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 C26 1.421(11) . ?
C23 C24 1.560(9) . ?
C23 C26 1.409(11) . ?
C24 C25 1.510(10) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.506(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N1A C1A 1.521(18) . ?
N1A C2B 1.54(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C3A 1.59(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.61(2) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
O7 H7 0.878(10) 2_665 ?
O7 H7 0.878(10) . ?
O7 H7 0.878(10) 4_565 ?
O7 H7 0.878(10) 3_655 ?
O7 C12 1.423(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C1B 1.51(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 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
O2 Eu1 O2 113.1(3) . 2_665 ?
O2 Eu1 O2 72.32(13) . 3_655 ?
O2 Eu1 O2 113.1(3) 4_565 3_655 ?
O2 Eu1 O2 72.32(13) . 4_565 ?
O2 Eu1 O2 72.32(13) 2_665 4_565 ?
O2 Eu1 O2 72.32(13) 2_665 3_655 ?
O3 Eu1 O2 79.5(2) 3_655 2_665 ?
O3 Eu1 O2 72.01(19) . . ?
O3 Eu1 O2 147.4(2) 4_565 3_655 ?
O3 Eu1 O2 135.7(2) 2_665 3_655 ?
O3 Eu1 O2 135.7(2) 4_565 2_665 ?
O3 Eu1 O2 72.01(19) 4_565 4_565 ?
O3 Eu1 O2 72.01(19) 2_665 2_665 ?
O3 Eu1 O2 79.5(2) 4_565 . ?
O3 Eu1 O2 79.5(2) 2_665 4_565 ?
O3 Eu1 O2 79.5(2) . 3_655 ?
O3 Eu1 O2 72.01(19) 3_655 3_655 ?
O3 Eu1 O2 147.4(2) . 2_665 ?
O3 Eu1 O2 147.4(2) 2_665 . ?
O3 Eu1 O2 135.7(2) 3_655 . ?
O3 Eu1 O2 135.7(2) . 4_565 ?
O3 Eu1 O2 147.4(2) 3_655 4_565 ?
O3 Eu1 O3 122.0(3) 2_665 . ?
O3 Eu1 O3 76.42(12) 4_565 . ?
O3 Eu1 O3 76.42(12) 3_655 . ?
O3 Eu1 O3 76.43(12) 2_665 4_565 ?
O3 Eu1 O3 76.43(12) 2_665 3_655 ?
O3 Eu1 O3 122.0(3) 4_565 3_655 ?
O5 Eu2 O5 69.38(12) 4_565 . ?
O5 Eu2 O5 69.39(12) 2_665 4_565 ?
O5 Eu2 O5 107.2(2) 3_655 4_565 ?
O5 Eu2 O5 69.39(12) 3_655 2_665 ?
O5 Eu2 O5 69.39(12) 3_655 . ?
O5 Eu2 O5 107.2(2) 2_665 . ?
O5 Eu2 O7 126.39(12) 3_655 . ?
O5 Eu2 O7 126.40(12) . . ?
O5 Eu2 O7 126.39(12) 4_565 . ?
O5 Eu2 O7 126.39(12) 2_665 . ?
O6 Eu2 O5 71.16(16) 2_665 2_665 ?
O6 Eu2 O5 137.88(16) 4_565 . ?
O6 Eu2 O5 71.24(17) . 4_565 ?
O6 Eu2 O5 137.99(17) 2_665 . ?
O6 Eu2 O5 137.99(17) 3_655 4_565 ?
O6 Eu2 O5 71.16(16) 3_655 3_655 ?
O6 Eu2 O5 137.88(17) . 3_655 ?
O6 Eu2 O5 71.24(17) 4_565 2_665 ?
O6 Eu2 O5 71.24(17) 2_665 3_655 ?
O6 Eu2 O5 71.16(16) . . ?
O6 Eu2 O5 137.88(17) 2_665 4_565 ?
O6 Eu2 O5 137.99(17) . 2_665 ?
O6 Eu2 O5 71.16(16) 4_565 4_565 ?
O6 Eu2 O5 137.88(16) 3_655 2_665 ?
O6 Eu2 O5 137.99(17) 4_565 3_655 ?
O6 Eu2 O5 71.24(17) 3_655 . ?
O6 Eu2 O6 82.80(8) . 3_655 ?
O6 Eu2 O6 138.5(2) 4_565 3_655 ?
O6 Eu2 O6 138.5(2) . 2_665 ?
O6 Eu2 O6 82.80(8) 4_565 2_665 ?
O6 Eu2 O6 82.80(8) . 4_565 ?
O6 Eu2 O6 82.80(8) 3_655 2_665 ?
O6 Eu2 O7 69.27(12) . . ?
O6 Eu2 O7 69.26(12) 2_665 . ?
O6 Eu2 O7 69.26(12) 4_565 . ?
O6 Eu2 O7 69.26(12) 3_655 . ?
F4A C12A F5A 102.3(16) . . ?
F4A C12A C10A 107.8(12) . . ?
F4A C12A C11 112.5(12) . . ?
F5A C12A C10A 104.1(13) . . ?
F5A C12A C11 111.8(10) . . ?
C10A C12A C11 116.9(9) . . ?
F1A C10A C12A 113.6(15) . . ?
F1A C10A F2A 107.8(15) . . ?
F2A C10A C12A 109.1(14) . . ?
F3A C10A C12A 108.9(14) . . ?
F3A C10A F1A 107.9(14) . . ?
F3A C10A F2A 109.4(15) . . ?
F4B C12B C10B 97.7(10) . . ?
F4B C12B C11 111.5(8) . . ?
F5B C12B F4B 107.7(12) . . ?
F5B C12B C10B 111.0(12) . . ?
F5B C12B C11 115.8(11) . . ?
C10B C12B C11 111.6(8) . . ?
F1B C10B C12B 110.6(12) . . ?
F2B C10B C12B 106.5(12) . . ?
F2B C10B F1B 109.4(14) . . ?
F2B C10B F3B 112.4(14) . . ?
F3B C10B C12B 109.6(14) . . ?
F3B C10B F1B 108.3(13) . . ?
C7 O1 C8 120.9(7) . . ?
C10 O2 Eu1 136.0(5) . . ?
C11 O3 Eu1 133.3(5) . . ?
C22 O5 Eu2 138.3(5) . . ?
C23 O6 Eu2 133.7(5) . . ?
C1 N1 C13 116.3(6) . . ?
C7 N1 C1 124.3(7) . . ?
C7 N1 C13 119.2(6) . . ?
C28 N2 C28 111.1(4) 12_666 2_565 ?
C28 N2 C28 111.1(4) . 11_566 ?
C28 N2 C28 111.1(4) 2_565 11_566 ?
C28 N2 C28 111.1(4) . 12_666 ?
C28 N2 C28 106.3(7) 12_666 11_566 ?
C28 N2 C28 106.3(7) . 2_565 ?
C2 C1 N1 120.6(8) . . ?
C2 C1 C6 121.5(8) . . ?
C6 C1 N1 117.9(7) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(9) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 C10 122.9(8) . . ?
C5 C4 C10 117.8(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.0(8) . . ?
C5 C6 H6 120.5 . . ?
O1 C7 N1 110.4(7) . . ?
O4 C7 O1 127.0(8) . . ?
O4 C7 N1 122.5(7) . . ?
O1 C8 C19 112.9(8) . . ?
O1 C8 C20 100.1(7) . . ?
C9 C8 O1 110.8(8) . . ?
C9 C8 C19 113.1(9) . . ?
C9 C8 C20 110.9(9) . . ?
C19 C8 C20 108.3(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C4 115.5(7) . . ?
O2 C10 C21 125.3(8) . . ?
C21 C10 C4 119.3(8) . . ?
O3 C11 C12A 114.0(7) . . ?
O3 C11 C12B 114.0(7) . . ?
O3 C11 C21 129.7(7) . . ?
C21 C11 C12A 116.2(7) . . ?
C21 C11 C12B 116.2(7) . . ?
C14 C13 N1 119.3(7) . . ?
C14 C13 C18 122.9(7) . . ?
C18 C13 N1 117.5(7) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(8) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C22 121.9(7) . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 C22 119.0(7) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(8) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 118.4(8) . . ?
C13 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21 119.6 . . ?
C11 C21 C10 120.8(8) . . ?
C11 C21 H21 119.6 . . ?
O5 C22 C16 117.3(7) . . ?
O5 C22 C26 125.2(7) . . ?
C26 C22 C16 117.6(7) . . ?
O6 C23 C24 113.7(6) . . ?
O6 C23 C26 130.3(7) . . ?
C26 C23 C24 115.8(6) . . ?
F4 C24 F5 108.0(6) . . ?
F4 C24 C23 109.9(6) . . ?
F4 C24 C25 107.1(6) . . ?
F5 C24 C23 110.7(6) . . ?
F5 C24 C25 106.5(6) . . ?
C25 C24 C23 114.4(6) . . ?
F3 C25 F6 109.5(8) . . ?
F3 C25 F7 107.9(7) . . ?
F3 C25 C24 111.5(7) . . ?
F6 C25 F7 108.2(8) . . ?
F6 C25 C24 110.7(7) . . ?
F7 C25 C24 109.0(7) . . ?
C22 C26 H26 119.5 . . ?
C23 C26 C22 120.9(7) . . ?
C23 C26 H26 119.5 . . ?
N2 C28 H28A 108.8 . . ?
N2 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 N2 113.9(6) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1A C1A H1AA 109.9 . . ?
N1A C1A H1AB 109.9 . . ?
N1A C1A C3A 109.0(13) . . ?
H1AA C1A H1AB 108.3 . . ?
C3A C1A H1AA 109.9 . . ?
C3A C1A H1AB 109.9 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C2B H2BA 110.2 . . ?
N1A C2B H2BB 110.2 . . ?
N1A C2B C3B 107.4(13) . . ?
H2BA C2B H2BB 108.5 . . ?
C3B C2B H2BA 110.2 . . ?
C3B C2B H2BB 110.2 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Eu2 O7 H7 107.9(18) . 2_665 ?
Eu2 O7 H7 107.9(18) . 3_655 ?
Eu2 O7 H7 107.9(18) . . ?
Eu2 O7 H7 107.9(18) . 4_565 ?
H7 O7 H7 84.6(10) . 3_655 ?
H7 O7 H7 84.6(11) . 4_565 ?
H7 O7 H7 144(4) . 2_665 ?
H7 O7 H7 144(4) 3_655 4_565 ?
H7 O7 H7 84.6(11) 2_665 4_565 ?
H7 O7 H7 84.6(10) 2_665 3_655 ?
C12 O7 Eu2 138.9(19) . . ?
C12 O7 H7 106(2) . . ?
C12 O7 H7 43(4) . 2_665 ?
C12 O7 H7 53(4) . 3_655 ?
C12 O7 H7 98(5) . 4_565 ?
O7 C12 H7 37.5(11) . 2_665 ?
O7 C12 H7 38.1(8) . 3_655 ?
O7 C12 H12A 110.0 . . ?
O7 C12 H12B 110.0 . . ?
O7 C12 C1B 109(2) . . ?
H7 C12 H7 67.5(19) 2_665 3_655 ?
H12A C12 H7 74.3 . 2_665 ?
H12A C12 H7 140.0 . 3_655 ?
H12A C12 H12B 108.3 . . ?
H12B C12 H7 76.4 . 3_655 ?
H12B C12 H7 111.9 . 2_665 ?
C1B C12 H7 105(4) . 3_655 ?
C1B C12 H7 134(6) . 2_665 ?
C1B C12 H12A 110.0 . . ?
C1B C12 H12B 110.0 . . ?
C12 C1B H1BA 109.5 . . ?
C12 C1B H1BB 109.5 . . ?
C12 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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
Eu1 O2 C10 C4 170.5(5) . . . . ?
Eu1 O2 C10 C21 -10.7(14) . . . . ?
Eu1 O3 C11 C12A -169.8(6) . . . . ?
Eu1 O3 C11 C12B -169.8(6) . . . . ?
Eu1 O3 C11 C21 6.3(16) . . . . ?
Eu2 O5 C22 C16 176.1(4) . . . . ?
Eu2 O5 C22 C26 -5.0(13) . . . . ?
Eu2 O6 C23 C24 -169.9(5) . . . . ?
Eu2 O6 C23 C26 6.1(13) . . . . ?
Eu2 O7 C12 C1B -164(2) . . . . ?
F4 C24 C25 F3 -51.2(9) . . . . ?
F4 C24 C25 F6 70.9(8) . . . . ?
F4 C24 C25 F7 -170.2(6) . . . . ?
F5 C24 C25 F3 64.2(8) . . . . ?
F5 C24 C25 F6 -173.7(7) . . . . ?
F5 C24 C25 F7 -54.8(8) . . . . ?
C12A C11 C21 C10 -174.7(9) . . . . ?
F4A C12A C10A F1A 66.5(18) . . . . ?
F4A C12A C10A F2A -173.2(16) . . . . ?
F4A C12A C10A F3A -53.7(18) . . . . ?
F4A C12A C11 O3 70.6(15) . . . . ?
F4A C12A C11 C21 -106.1(14) . . . . ?
F5A C12A C10A F1A -41.6(18) . . . . ?
F5A C12A C10A F2A 78.7(17) . . . . ?
F5A C12A C10A F3A -161.9(16) . . . . ?
F5A C12A C11 O3 -174.9(15) . . . . ?
F5A C12A C11 C21 8.5(18) . . . . ?
C10A C12A C11 O3 -55.0(13) . . . . ?
C10A C12A C11 C21 128.3(11) . . . . ?
C12B C11 C21 C10 -174.7(9) . . . . ?
F4B C12B C10B F1B -60.3(13) . . . . ?
F4B C12B C10B F2B -179.1(11) . . . . ?
F4B C12B C10B F3B 59.0(13) . . . . ?
F4B C12B C11 O3 26.6(14) . . . . ?
F4B C12B C11 C21 -150.1(12) . . . . ?
F5B C12B C10B F1B -172.7(14) . . . . ?
F5B C12B C10B F2B 68.5(15) . . . . ?
F5B C12B C10B F3B -53.4(16) . . . . ?
F5B C12B C11 O3 150.2(13) . . . . ?
F5B C12B C11 C21 -26.5(16) . . . . ?
C10B C12B C11 O3 -81.5(11) . . . . ?
C10B C12B C11 C21 101.8(11) . . . . ?
O2 C10 C21 C11 -7.0(16) . . . . ?
O3 C11 C21 C10 9.2(17) . . . . ?
O5 C22 C26 C23 -1.0(13) . . . . ?
O6 C23 C24 F4 -28.6(9) . . . . ?
O6 C23 C24 F5 -147.7(7) . . . . ?
O6 C23 C24 C25 91.9(8) . . . . ?
O6 C23 C26 C22 0.2(14) . . . . ?
N1 C1 C2 C3 -177.0(8) . . . . ?
N1 C1 C6 C5 174.9(8) . . . . ?
N1 C13 C14 C15 -177.5(7) . . . . ?
N1 C13 C18 C17 175.3(7) . . . . ?
C1 N1 C7 O1 -9.5(12) . . . . ?
C1 N1 C7 O4 171.8(9) . . . . ?
C1 N1 C13 C14 96.6(9) . . . . ?
C1 N1 C13 C18 -77.5(10) . . . . ?
C1 C2 C3 C4 1.1(14) . . . . ?
C2 C1 C6 C5 -2.9(13) . . . . ?
C2 C3 C4 C5 -0.6(13) . . . . ?
C2 C3 C4 C10 177.3(8) . . . . ?
C3 C4 C5 C6 -1.6(13) . . . . ?
C3 C4 C10 O2 -154.5(8) . . . . ?
C3 C4 C10 C21 26.7(13) . . . . ?
C4 C5 C6 C1 3.3(12) . . . . ?
C4 C10 C21 C11 171.7(9) . . . . ?
C5 C4 C10 O2 23.5(11) . . . . ?
C5 C4 C10 C21 -155.3(9) . . . . ?
C6 C1 C2 C3 0.7(14) . . . . ?
C7 O1 C8 C9 -64.7(11) . . . . ?
C7 O1 C8 C19 63.3(13) . . . . ?
C7 O1 C8 C20 178.2(8) . . . . ?
C7 N1 C1 C2 -59.2(13) . . . . ?
C7 N1 C1 C6 123.0(9) . . . . ?
C7 N1 C13 C14 -88.1(10) . . . . ?
C7 N1 C13 C18 97.7(9) . . . . ?
C8 O1 C7 O4 -10.1(14) . . . . ?
C8 O1 C7 N1 171.3(8) . . . . ?
C10 C4 C5 C6 -179.7(8) . . . . ?
C11 C12A C10A F1A -165.5(13) . . . . ?
C11 C12A C10A F2A -45.2(15) . . . . ?
C11 C12A C10A F3A 74.2(15) . . . . ?
C11 C12B C10B F1B 56.5(13) . . . . ?
C11 C12B C10B F2B -62.3(12) . . . . ?
C11 C12B C10B F3B 175.8(11) . . . . ?
C13 N1 C1 C2 115.7(9) . . . . ?
C13 N1 C1 C6 -62.1(10) . . . . ?
C13 N1 C7 O1 175.6(7) . . . . ?
C13 N1 C7 O4 -3.0(14) . . . . ?
C13 C14 C15 C16 2.8(12) . . . . ?
C14 C13 C18 C17 1.3(12) . . . . ?
C14 C15 C16 C17 0.4(11) . . . . ?
C14 C15 C16 C22 176.4(7) . . . . ?
C15 C16 C17 C18 -2.8(11) . . . . ?
C15 C16 C22 O5 -146.1(7) . . . . ?
C15 C16 C22 C26 34.9(10) . . . . ?
C16 C17 C18 C13 2.0(12) . . . . ?
C16 C22 C26 C23 177.9(7) . . . . ?
C17 C16 C22 O5 29.9(10) . . . . ?
C17 C16 C22 C26 -149.1(8) . . . . ?
C18 C13 C14 C15 -3.6(12) . . . . ?
C22 C16 C17 C18 -178.9(7) . . . . ?
C23 C24 C25 F3 -173.2(7) . . . . ?
C23 C24 C25 F6 -51.1(9) . . . . ?
C23 C24 C25 F7 67.8(8) . . . . ?
C24 C23 C26 C22 176.2(7) . . . . ?
C26 C23 C24 F4 154.7(7) . . . . ?
C26 C23 C24 F5 35.6(9) . . . . ?
C26 C23 C24 C25 -84.8(9) . . . . ?
C28 N2 C28 C29 179.1(9) 2_565 . . . ?
C28 N2 C28 C29 -60.0(10) 11_566 . . . ?
C28 N2 C28 C29 58.1(9) 12_666 . . . ?

_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_exp_572_auto
_database_code_depnum_ccdc_archive 'CCDC 2349362'
loop_
_audit_author_name
_audit_author_address
'Marzio Rancan'
;ICMATE CNR
Italy
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 F10 N O6'
_chemical_formula_sum            'C27 H21 F10 N O6'
_chemical_formula_weight         645.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'O8 F6 N1 C20 H20'
_chemical_oxdiff_usercomment     DPA-CF2CF3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.66571(15)
_cell_length_b                   14.1061(4)
_cell_length_c                   18.5822(6)
_cell_angle_alpha                72.299(3)
_cell_angle_beta                 85.374(2)
_cell_angle_gamma                88.917(2)
_cell_volume                     1410.17(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    297.1(3)
_cell_measurement_theta_max      69.9590
_cell_measurement_theta_min      4.6740
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14833
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.462
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3895
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  16.00   0.50    1.00    --  -42.17 105.00-148.00  196
  2  ω      6.00  86.00   0.50    1.00    --   42.17-105.00 111.00  160
  3  ω     21.00 108.00   0.50    3.00    --   99.56-105.00 111.00  174
  4  ω    104.00 178.00   0.50    3.00    --   99.56 105.00-148.00  148
  5  ω   -116.00 -18.00   0.50    1.00    --  -42.17 -38.00-150.00  196
  6  ω    -83.00  38.00   0.50    1.00    --  -42.17  19.00  30.00  242
  7  ω     17.00 106.00   0.50    3.00    --   99.56 -95.00 -90.00  178
  8  ω     97.00 173.00   0.50    3.00    --   99.56 125.00 150.00  152
  9  ω     26.00 113.00   0.50    3.00    --   99.56-125.00  30.00  174
 10  ω    101.00 176.00   0.50    3.00    --   99.56  77.00  90.00  150
 11  ω    101.00 176.00   0.50    3.00    --   99.56  77.00 120.00  150
 12  ω     97.00 173.00   0.50    3.00    --   99.56 125.00 -30.00  152
 13  ω    101.00 176.00   0.50    3.00    --   99.56  77.00  30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0081632000
_diffrn_orient_matrix_UB_12      0.0738403000
_diffrn_orient_matrix_UB_13      -0.0802182000
_diffrn_orient_matrix_UB_21      0.1087356000
_diffrn_orient_matrix_UB_22      0.0815384000
_diffrn_orient_matrix_UB_23      0.0267814000
_diffrn_orient_matrix_UB_31      0.2501497000
_diffrn_orient_matrix_UB_32      -0.0322970000
_diffrn_orient_matrix_UB_33      -0.0217192000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3507
_reflns_number_total             5259
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²+0.4817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C7(H7), C9(H9), C10(H10), C13(H13), C15(H15), C14(H14),
 C4(H4), C19(H19)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_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
O6 O 0.8444(4) 0.10093(16) 0.25460(13) 0.0692(6) Uani 1 1 d . . . . .
O2 O -0.3235(4) 0.14956(17) 0.53934(14) 0.0743(7) Uani 1 1 d . . . . .
H2 H -0.434862 0.160557 0.566672 0.112 Uiso 1 1 calc R U . . .
O3 O 0.7816(5) 0.56002(19) 0.02484(13) 0.0775(7) Uani 1 1 d . . . . .
H3 H 0.835778 0.612409 -0.004327 0.116 Uiso 1 1 calc R U . . .
O5 O 0.6186(4) 0.00908(16) 0.35703(15) 0.0778(7) Uani 1 1 d . . . . .
F10 F 1.4891(5) 0.7000(2) 0.09521(17) 0.1067(8) Uani 1 1 d . . . . .
N1 N 0.5857(4) 0.17855(17) 0.31306(14) 0.0576(6) Uani 1 1 d . . . . .
O1 O -0.5728(6) 0.2427(2) 0.61553(18) 0.0975(9) Uani 1 1 d . . . . .
O4 O 1.0369(6) 0.7123(2) -0.02624(16) 0.0988(9) Uani 1 1 d . . . . .
F9 F 1.4763(6) 0.7818(3) -0.02506(17) 0.1300(11) Uani 1 1 d . . . . .
C11 C 0.4002(5) 0.1882(2) 0.36716(16) 0.0533(6) Uani 1 1 d . . . . .
C17 C 0.8144(5) 0.4441(2) 0.14526(16) 0.0549(7) Uani 1 1 d . . . . .
C12 C 0.6671(5) 0.2688(2) 0.25508(17) 0.0546(7) Uani 1 1 d . . . . .
C6 C 0.0245(5) 0.2148(2) 0.46722(16) 0.0560(7) Uani 1 1 d . . . . .
C23 C 0.6787(5) 0.0868(2) 0.31203(18) 0.0590(7) Uani 1 1 d . . . . .
C5 C -0.1772(6) 0.2260(2) 0.51869(16) 0.0583(7) Uani 1 1 d . . . . .
F6 F 1.1298(7) 0.8069(3) 0.1297(2) 0.1452(13) Uani 1 1 d . . . . .
F4 F -0.3137(8) 0.4722(2) 0.5884(2) 0.1730(19) Uani 1 1 d . . . . .
C8 C 0.3789(5) 0.2759(2) 0.38602(18) 0.0616(7) Uani 1 1 d . . . . .
H8 H 0.488941 0.326761 0.364718 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8892(6) 0.5370(2) 0.08566(17) 0.0607(7) Uani 1 1 d . . . . .
C16 C 0.9437(5) 0.4032(2) 0.20754(18) 0.0634(8) Uani 1 1 d . . . . .
H16 H 1.080653 0.435066 0.212725 0.076 Uiso 1 1 calc R U . . .
C7 C 0.1964(6) 0.2887(2) 0.43602(18) 0.0629(8) Uani 1 1 d . . . . .
H7 H 0.187771 0.347309 0.449122 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0463(6) 0.1281(2) 0.44680(19) 0.0635(8) Uani 1 1 d . . . . .
H9 H -0.066958 0.078121 0.466582 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2307(6) 0.1136(2) 0.3981(2) 0.0655(8) Uani 1 1 d . . . . .
H10 H 0.241733 0.054266 0.385915 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9350(5) 0.0167(2) 0.22772(19) 0.0624(8) Uani 1 1 d . . . . .
C13 C 0.5372(6) 0.3084(2) 0.1934(2) 0.0648(8) Uani 1 1 d . . . . .
H13 H 0.399823 0.276358 0.188731 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8712(5) 0.3156(2) 0.26201(19) 0.0645(8) Uani 1 1 d . . . . .
H15 H 0.960131 0.288362 0.303249 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6097(6) 0.3953(2) 0.13843(19) 0.0652(8) Uani 1 1 d . . . . .
H14 H 0.521837 0.421284 0.096743 0.078 Uiso 1 1 calc R U . . .
F7 F 1.1188(9) 0.8936(3) 0.0143(3) 0.1791(19) Uani 1 1 d . . . . .
C4 C -0.2187(7) 0.3065(3) 0.5444(2) 0.0735(9) Uani 1 1 d . . . . .
H4 H -0.112906 0.359792 0.529709 0.088 Uiso 1 1 calc R U . . .
F5 F -0.6943(9) 0.4396(3) 0.5996(3) 0.1770(18) Uani 1 1 d . . . . .
C19 C 1.0731(7) 0.5972(3) 0.0937(2) 0.0775(10) Uani 1 1 d . . . . .
H19 H 1.150786 0.580103 0.138003 0.093 Uiso 1 1 calc R U . . .
C25 C 1.0508(7) -0.0620(3) 0.2890(2) 0.0777(10) Uani 1 1 d . . . . .
H25A H 1.176720 -0.032410 0.306601 0.117 Uiso 1 1 calc R U . . .
H25B H 1.113727 -0.113248 0.268960 0.117 Uiso 1 1 calc R U . . .
H25C H 0.935446 -0.090357 0.330487 0.117 Uiso 1 1 calc R U . . .
C3 C -0.4184(8) 0.3088(3) 0.5925(2) 0.0802(10) Uani 1 1 d . . . . .
F8 F 1.4471(9) 0.8926(3) 0.0677(3) 0.1860(19) Uani 1 1 d . . . . .
C20 C 1.1380(8) 0.6817(3) 0.0357(2) 0.0818(10) Uani 1 1 d . . . . .
C27 C 1.1151(7) 0.0694(3) 0.1643(2) 0.0838(11) Uani 1 1 d . . . . .
H27A H 1.039845 0.122914 0.128533 0.126 Uiso 1 1 calc R U . . .
H27B H 1.179763 0.023228 0.139390 0.126 Uiso 1 1 calc R U . . .
H27C H 1.239958 0.095673 0.184823 0.126 Uiso 1 1 calc R U . . .
F3 F -0.5037(11) 0.4638(3) 0.7211(3) 0.207(2) Uani 1 1 d . . . . .
F1 F -0.6654(12) 0.3268(4) 0.7354(3) 0.220(3) Uani 1 1 d . . . . .
C26 C 0.7335(7) -0.0266(4) 0.1996(3) 0.0954(13) Uani 1 1 d . . . . .
H26A H 0.619816 -0.056251 0.241222 0.143 Uiso 1 1 calc R U . . .
H26B H 0.793176 -0.076351 0.177402 0.143 Uiso 1 1 calc R U . . .
H26C H 0.659092 0.025233 0.162198 0.143 Uiso 1 1 calc R U . . .
F2 F -0.2801(13) 0.3356(5) 0.7227(3) 0.230(3) Uani 1 1 d . . . . .
C21 C 1.3408(9) 0.7486(3) 0.0414(3) 0.0991(13) Uani 1 1 d . . . . .
C22 C 1.2551(14) 0.8369(5) 0.0628(4) 0.1285(19) Uani 1 1 d . . . . .
C2 C -0.4625(11) 0.3994(4) 0.6215(3) 0.1154(18) Uani 1 1 d . . . . .
C1 C -0.483(2) 0.3825(6) 0.7004(4) 0.160(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
O6 C23 1.332(4) . ?
O6 C24 1.490(4) . ?
O2 H2 0.8200 . ?
O2 C5 1.314(4) . ?
O3 H3 0.8200 . ?
O3 C18 1.279(4) . ?
O5 C23 1.195(4) . ?
F10 C21 1.369(6) . ?
N1 C11 1.429(4) . ?
N1 C12 1.449(4) . ?
N1 C23 1.393(4) . ?
O1 C3 1.244(5) . ?
O4 C20 1.278(5) . ?
F9 C21 1.357(5) . ?
C11 C8 1.385(4) . ?
C11 C10 1.394(4) . ?
C17 C18 1.479(4) . ?
C17 C16 1.387(4) . ?
C17 C14 1.394(4) . ?
C12 C13 1.378(4) . ?
C12 C15 1.377(4) . ?
C6 C5 1.468(4) . ?
C6 C7 1.397(4) . ?
C6 C9 1.387(4) . ?
C5 C4 1.370(5) . ?
F6 C22 1.333(7) . ?
F4 C2 1.307(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.380(4) . ?
C18 C19 1.401(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(4) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C24 C25 1.512(5) . ?
C24 C27 1.511(5) . ?
C24 C26 1.505(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
F7 C22 1.304(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(5) . ?
F5 C2 1.459(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 C2 1.540(6) . ?
F8 C22 1.378(8) . ?
C20 C21 1.531(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
F3 C1 1.318(7) . ?
F1 C1 1.313(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
F2 C1 1.344(11) . ?
C21 C22 1.482(8) . ?
C2 C1 1.407(9) . ?

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
C23 O6 C24 121.3(2) . . ?
C5 O2 H2 109.5 . . ?
C18 O3 H3 109.5 . . ?
C11 N1 C12 117.2(2) . . ?
C23 N1 C11 122.7(2) . . ?
C23 N1 C12 120.1(2) . . ?
C8 C11 N1 119.5(2) . . ?
C8 C11 C10 118.9(3) . . ?
C10 C11 N1 121.4(3) . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 C14 118.8(3) . . ?
C14 C17 C18 119.3(3) . . ?
C13 C12 N1 119.7(3) . . ?
C15 C12 N1 120.3(3) . . ?
C15 C12 C13 120.0(3) . . ?
C7 C6 C5 123.1(3) . . ?
C9 C6 C5 119.4(3) . . ?
C9 C6 C7 117.5(3) . . ?
O6 C23 N1 109.1(2) . . ?
O5 C23 O6 126.8(3) . . ?
O5 C23 N1 124.1(3) . . ?
O2 C5 C6 113.6(3) . . ?
O2 C5 C4 120.8(3) . . ?
C4 C5 C6 125.6(3) . . ?
C11 C8 H8 119.6 . . ?
C7 C8 C11 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
O3 C18 C17 117.1(3) . . ?
O3 C18 C19 120.5(3) . . ?
C19 C18 C17 122.3(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C9 H9 118.9 . . ?
C10 C9 C6 122.1(3) . . ?
C10 C9 H9 118.9 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
O6 C24 C25 111.9(3) . . ?
O6 C24 C27 101.2(3) . . ?
O6 C24 C26 108.9(3) . . ?
C27 C24 C25 111.1(3) . . ?
C26 C24 C25 111.0(3) . . ?
C26 C24 C27 112.3(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C15 C16 119.9(3) . . ?
C12 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C14 H14 119.9 . . ?
C13 C14 C17 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C3 C4 125.7(3) . . ?
O1 C3 C2 114.5(3) . . ?
C4 C3 C2 119.8(4) . . ?
O4 C20 C19 124.3(4) . . ?
O4 C20 C21 114.1(3) . . ?
C19 C20 C21 121.5(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F10 C21 C20 112.1(4) . . ?
F10 C21 C22 105.8(4) . . ?
F9 C21 F10 106.8(4) . . ?
F9 C21 C20 111.8(4) . . ?
F9 C21 C22 107.5(4) . . ?
C22 C21 C20 112.4(5) . . ?
F6 C22 F8 109.8(5) . . ?
F6 C22 C21 109.2(5) . . ?
F7 C22 F6 107.5(6) . . ?
F7 C22 F8 108.4(6) . . ?
F7 C22 C21 112.9(5) . . ?
F8 C22 C21 109.0(6) . . ?
F4 C2 F5 104.8(5) . . ?
F4 C2 C3 112.3(4) . . ?
F4 C2 C1 110.4(6) . . ?
F5 C2 C3 107.8(5) . . ?
C1 C2 F5 102.6(6) . . ?
C1 C2 C3 117.7(5) . . ?
F3 C1 F2 110.2(9) . . ?
F3 C1 C2 114.5(7) . . ?
F1 C1 F3 105.1(6) . . ?
F1 C1 F2 110.1(8) . . ?
F1 C1 C2 113.6(8) . . ?
F2 C1 C2 103.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C5 C4 C3 -0.6(6) . . . . ?
O3 C18 C19 C20 0.1(6) . . . . ?
F10 C21 C22 F6 -63.4(6) . . . . ?
F10 C21 C22 F7 177.1(5) . . . . ?
F10 C21 C22 F8 56.6(6) . . . . ?
N1 C11 C8 C7 177.6(3) . . . . ?
N1 C11 C10 C9 -176.2(3) . . . . ?
N1 C12 C13 C14 178.7(3) . . . . ?
N1 C12 C15 C16 -178.1(3) . . . . ?
O1 C3 C2 F4 -171.7(5) . . . . ?
O1 C3 C2 F5 -56.8(6) . . . . ?
O1 C3 C2 C1 58.5(8) . . . . ?
O4 C20 C21 F10 -160.9(4) . . . . ?
O4 C20 C21 F9 -41.1(6) . . . . ?
O4 C20 C21 C22 80.0(5) . . . . ?
F9 C21 C22 F6 -177.2(5) . . . . ?
F9 C21 C22 F7 63.2(7) . . . . ?
F9 C21 C22 F8 -57.3(6) . . . . ?
C11 N1 C12 C13 -79.0(4) . . . . ?
C11 N1 C12 C15 100.0(3) . . . . ?
C11 N1 C23 O6 178.6(3) . . . . ?
C11 N1 C23 O5 -2.5(5) . . . . ?
C11 C8 C7 C6 -1.9(5) . . . . ?
C17 C18 C19 C20 178.7(3) . . . . ?
C17 C16 C15 C12 -0.8(5) . . . . ?
C12 N1 C11 C8 -29.3(4) . . . . ?
C12 N1 C11 C10 146.6(3) . . . . ?
C12 N1 C23 O6 2.3(4) . . . . ?
C12 N1 C23 O5 -178.8(3) . . . . ?
C12 C13 C14 C17 -0.5(5) . . . . ?
C6 C5 C4 C3 179.2(3) . . . . ?
C6 C9 C10 C11 -0.8(5) . . . . ?
C23 O6 C24 C25 -61.2(4) . . . . ?
C23 O6 C24 C27 -179.6(3) . . . . ?
C23 O6 C24 C26 61.9(4) . . . . ?
C23 N1 C11 C8 154.2(3) . . . . ?
C23 N1 C11 C10 -29.8(4) . . . . ?
C23 N1 C12 C13 97.5(3) . . . . ?
C23 N1 C12 C15 -83.4(4) . . . . ?
C5 C6 C7 C8 -178.0(3) . . . . ?
C5 C6 C9 C10 179.4(3) . . . . ?
C5 C4 C3 O1 -0.6(7) . . . . ?
C5 C4 C3 C2 179.6(4) . . . . ?
F4 C2 C1 F3 44.8(11) . . . . ?
F4 C2 C1 F1 165.5(7) . . . . ?
F4 C2 C1 F2 -75.1(7) . . . . ?
C8 C11 C10 C9 -0.2(5) . . . . ?
C18 C17 C16 C15 -179.2(3) . . . . ?
C18 C17 C14 C13 179.9(3) . . . . ?
C18 C19 C20 O4 2.0(7) . . . . ?
C18 C19 C20 C21 -178.8(4) . . . . ?
C16 C17 C18 O3 168.8(3) . . . . ?
C16 C17 C18 C19 -9.8(5) . . . . ?
C16 C17 C14 C13 0.7(5) . . . . ?
C7 C6 C5 O2 177.5(3) . . . . ?
C7 C6 C5 C4 -2.3(5) . . . . ?
C7 C6 C9 C10 0.5(5) . . . . ?
C9 C6 C5 O2 -1.3(4) . . . . ?
C9 C6 C5 C4 178.9(3) . . . . ?
C9 C6 C7 C8 0.8(5) . . . . ?
C10 C11 C8 C7 1.6(5) . . . . ?
C24 O6 C23 O5 15.8(5) . . . . ?
C24 O6 C23 N1 -165.4(3) . . . . ?
C13 C12 C15 C16 1.0(5) . . . . ?
C15 C12 C13 C14 -0.3(5) . . . . ?
C14 C17 C18 O3 -10.3(4) . . . . ?
C14 C17 C18 C19 171.0(3) . . . . ?
C14 C17 C16 C15 -0.1(5) . . . . ?
C4 C3 C2 F4 8.1(8) . . . . ?
C4 C3 C2 F5 123.0(5) . . . . ?
C4 C3 C2 C1 -121.8(7) . . . . ?
F5 C2 C1 F3 -66.4(9) . . . . ?
F5 C2 C1 F1 54.3(8) . . . . ?
F5 C2 C1 F2 173.6(6) . . . . ?
C19 C20 C21 F10 19.8(6) . . . . ?
C19 C20 C21 F9 139.7(4) . . . . ?
C19 C20 C21 C22 -99.3(5) . . . . ?
C3 C2 C1 F3 175.5(7) . . . . ?
C3 C2 C1 F1 -63.7(10) . . . . ?
C3 C2 C1 F2 55.6(8) . . . . ?
C20 C21 C22 F6 59.3(6) . . . . ?
C20 C21 C22 F7 -60.2(7) . . . . ?
C20 C21 C22 F8 179.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.795
