# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1481070'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 Dy2 F12 N4 O10'
_chemical_formula_sum            'C54 H42 Dy2 F12 N4 O10'
_chemical_formula_weight         1459.91
_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'
Dy Dy -0.1892 4.4098 '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'

_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                   11.1652(12)
_cell_length_b                   11.8584(8)
_cell_length_c                   12.0735(11)
_cell_angle_alpha                62.342(5)
_cell_angle_beta                 87.199(8)
_cell_angle_gamma                74.965(7)
_cell_volume                     1362.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17468
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         3.022
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5573
_reflns_number_total             6167
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.014
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6167
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.056
_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)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-F1 = C18-F2 = C18-F3 = C22-F1' = C22-F2' = C22-F3'
 1.36 with sigma of 0.01
 C23-F4 = C23-F5 = C23-F6 = C27-F4' = C27-F5' = C27-F6'
 1.36 with sigma of 0.01
3. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(F4')=Sof(F5')=Sof(F6')=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C25(H25)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Dy1 Dy 0.86197(2) 0.46697(2) 0.09954(2) 0.03372(6) Uani 1 1 d . . . . .
F1 F 0.7238(5) 0.2597(7) -0.1513(7) 0.106(3) Uani 0.514(5) 1 d D . P A 1
F2 F 0.9138(5) 0.1666(5) -0.1475(5) 0.0813(18) Uani 0.514(5) 1 d D . P A 1
F3 F 0.8528(9) 0.3774(6) -0.2289(5) 0.123(3) Uani 0.514(5) 1 d D . P A 1
F1' F 0.9886(10) 0.0060(6) 0.4002(5) 0.139(4) Uani 0.486(5) 1 d D . P A 2
F2' F 0.9527(8) -0.0847(5) 0.2909(7) 0.123(3) Uani 0.486(5) 1 d D . P A 2
F3' F 1.1078(7) -0.0279(9) 0.2782(8) 0.154(4) Uani 0.486(5) 1 d D . P A 2
F4 F 0.8144(3) 0.9338(3) 0.0070(3) 0.0712(10) Uani 0.785(4) 1 d D . P B 1
F5 F 0.6326(3) 0.9019(3) 0.0389(3) 0.0724(10) Uani 0.785(4) 1 d D . P B 1
F6 F 0.7293(3) 0.9242(3) 0.1745(3) 0.0723(10) Uani 0.785(4) 1 d D . P B 1
F4' F 0.7686(9) 0.3947(11) 0.5361(9) 0.059(3) Uani 0.215(4) 1 d D . P B 2
F5' F 0.8662(10) 0.5324(10) 0.5383(10) 0.061(3) Uani 0.215(4) 1 d D . P B 2
F6' F 0.9716(9) 0.3561(11) 0.5328(9) 0.065(3) Uani 0.215(4) 1 d D . P B 2
O1 O 0.92243(18) 0.5876(2) -0.1047(2) 0.0378(5) Uani 1 1 d . . . . .
O2 O 0.8111(2) 0.3766(2) -0.0234(3) 0.0493(6) Uani 1 1 d . . . . .
O3 O 0.9081(2) 0.2378(2) 0.2196(2) 0.0465(5) Uani 1 1 d . . . . .
O4 O 0.8333(2) 0.6759(2) 0.0844(2) 0.0392(5) Uani 1 1 d . . . . .
O5 O 0.8799(2) 0.4429(2) 0.3014(2) 0.0411(5) Uani 1 1 d . . . . .
N1 N 0.6822(2) 0.6215(2) -0.0497(3) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.6381(2) 0.4701(3) 0.1918(3) 0.0428(6) Uani 1 1 d . . . . .
C1 C 0.7062(3) 0.6908(3) -0.1703(3) 0.0375(7) Uani 1 1 d . . . . .
C2 C 0.8336(3) 0.6702(3) -0.1996(3) 0.0386(7) Uani 1 1 d . . . . .
C3 C 0.8572(3) 0.7360(4) -0.3234(3) 0.0475(8) Uani 1 1 d . . . . .
H3 H 0.9408 0.7248 -0.3453 0.057 Uiso 1 1 calc R . . . .
C4 C 0.7593(4) 0.8200(4) -0.4186(4) 0.0519(9) Uani 1 1 d . . . . .
H4 H 0.7784 0.8614 -0.5034 0.062 Uiso 1 1 calc R . . . .
C5 C 0.6386(3) 0.8428(3) -0.3916(4) 0.0528(9) Uani 1 1 d . . . . .
H5 H 0.5746 0.9002 -0.4571 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6082(3) 0.7816(3) -0.2671(3) 0.0439(7) Uani 1 1 d . . . . .
C7 C 0.4868(3) 0.8006(4) -0.2286(4) 0.0519(9) Uani 1 1 d . . . . .
H7 H 0.4196 0.8633 -0.2884 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4646(3) 0.7300(3) -0.1064(4) 0.0510(9) Uani 1 1 d . . . . .
H8 H 0.3823 0.7429 -0.0812 0.061 Uiso 1 1 calc R . . . .
C9 C 0.5655(3) 0.6374(3) -0.0175(4) 0.0424(7) Uani 1 1 d . . . . .
C10 C 0.5466(3) 0.5542(3) 0.1106(4) 0.0439(7) Uani 1 1 d . . . . .
H10 H 0.4643 0.5614 0.1361 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6116(3) 0.3928(3) 0.3161(3) 0.0434(7) Uani 1 1 d . . . . .
C12 C 0.5108(3) 0.4380(4) 0.3732(4) 0.0545(9) Uani 1 1 d . . . . .
H12 H 0.4569 0.5244 0.3279 0.065 Uiso 1 1 calc R . . . .
C13 C 0.4901(4) 0.3570(4) 0.4952(4) 0.0591(10) Uani 1 1 d . . . . .
H13 H 0.4198 0.3883 0.5308 0.071 Uiso 1 1 calc R . . . .
C14 C 0.5673(4) 0.2329(4) 0.5668(4) 0.0556(9) Uani 1 1 d . . . . .
C15 C 0.6687(3) 0.1899(4) 0.5112(4) 0.0539(9) Uani 1 1 d . . . . .
H15 H 0.7234 0.1043 0.5583 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6921(3) 0.2679(4) 0.3899(4) 0.0499(8) Uani 1 1 d . . . . .
H16 H 0.7638 0.2365 0.3559 0.060 Uiso 1 1 calc R . . . .
C17 C 0.5444(5) 0.1462(5) 0.7004(5) 0.0722(13) Uani 1 1 d . . . . .
H17A H 0.5130 0.2009 0.7419 0.108 Uiso 1 1 calc GR . . . .
H17B H 0.6224 0.0810 0.7456 0.108 Uiso 1 1 calc GR . . . .
H17C H 0.4828 0.1005 0.7004 0.108 Uiso 1 1 calc GR . . . .
C18 C 0.8362(4) 0.2685(4) -0.1459(4) 0.0627(11) Uani 1 1 d D . . . .
H18A H 0.8730 0.1798 -0.1370 0.094 Uiso 0.486(5) 1 calc R . P A 2
H18B H 0.7470 0.2954 -0.1709 0.094 Uiso 0.486(5) 1 calc R . P A 2
H18C H 0.8766 0.3310 -0.2102 0.094 Uiso 0.486(5) 1 calc R . P A 2
C19 C 0.8548(3) 0.2672(4) -0.0228(4) 0.0466(8) Uani 1 1 d . . . . .
C20 C 0.9136(3) 0.1501(3) 0.0791(4) 0.0482(8) Uani 1 1 d . . . . .
H20 H 0.9416 0.0727 0.0694 0.058 Uiso 1 1 calc R . . . .
C21 C 0.9331(3) 0.1417(3) 0.1941(4) 0.0501(9) Uani 1 1 d . . . . .
C22 C 0.9899(5) 0.0072(4) 0.3022(5) 0.0772(14) Uani 1 1 d D . . . .
H22A H 1.0054 -0.0595 0.2730 0.116 Uiso 0.514(5) 1 calc R . P A 1
H22B H 1.0686 0.0066 0.3352 0.116 Uiso 0.514(5) 1 calc R . P A 1
H22C H 0.9325 -0.0131 0.3685 0.116 Uiso 0.514(5) 1 calc R . P A 1
C23 C 0.7477(4) 0.8719(4) 0.0945(4) 0.0552(9) Uani 1 1 d D . . . .
H23A H 0.7251 0.9021 0.1576 0.083 Uiso 0.215(4) 1 calc R . P B 2
H23B H 0.8098 0.9143 0.0439 0.083 Uiso 0.215(4) 1 calc R . P B 2
H23C H 0.6734 0.8956 0.0400 0.083 Uiso 0.215(4) 1 calc R . P B 2
C24 C 0.8018(3) 0.7225(3) 0.1597(3) 0.0414(7) Uani 1 1 d . . . . .
C25 C 0.8079(3) 0.6538(4) 0.2887(3) 0.0468(8) Uani 1 1 d . . . . .
H25 H 0.7832 0.7015 0.3349 0.056 Uiso 1 1 calc R . . . .
C26 C 0.8497(3) 0.5157(4) 0.3538(3) 0.0434(7) Uani 1 1 d . . . . .
C27 C 0.8595(4) 0.4461(4) 0.4946(4) 0.0577(9) Uani 1 1 d D . . . .
H27A H 0.8340 0.5115 0.5252 0.086 Uiso 0.785(4) 1 calc R . P B 1
H27B H 0.8051 0.3867 0.5241 0.086 Uiso 0.785(4) 1 calc R . P B 1
H27C H 0.9457 0.3948 0.5263 0.086 Uiso 0.785(4) 1 calc R . P B 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
Dy1 Dy1 3.8304(5) 2_765 ?
Dy1 O1 2.3209(19) 2_765 ?
Dy1 O1 2.376(2) . ?
Dy1 O2 2.356(2) . ?
Dy1 O3 2.333(2) . ?
Dy1 O4 2.334(2) . ?
Dy1 O5 2.331(2) . ?
Dy1 N1 2.452(2) . ?
Dy1 N2 2.685(3) . ?
F1 C18 1.294(6) . ?
F2 C18 1.298(5) . ?
F3 C18 1.269(6) . ?
F1' C22 1.176(6) . ?
F2' C22 1.325(6) . ?
F3' C22 1.334(7) . ?
F4 C23 1.302(4) . ?
F5 C23 1.362(5) . ?
F6 C23 1.353(4) . ?
F4' C27 1.281(8) . ?
F5' C27 1.370(7) . ?
F6' C27 1.352(7) . ?
O1 Dy1 2.3209(19) 2_765 ?
O1 C2 1.349(4) . ?
O2 C19 1.259(4) . ?
O3 C21 1.274(4) . ?
O4 C24 1.261(4) . ?
O5 C26 1.262(4) . ?
N1 C1 1.354(4) . ?
N1 C9 1.333(4) . ?
N2 C10 1.289(4) . ?
N2 C11 1.414(4) . ?
C1 C2 1.434(4) . ?
C1 C6 1.437(4) . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(6) . ?
C6 C7 1.407(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(5) . ?
C9 C10 1.439(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(5) . ?
C11 C16 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(6) . ?
C14 C15 1.392(5) . ?
C14 C17 1.510(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.504(6) . ?
C19 C20 1.376(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(6) . ?
C21 C22 1.508(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.524(5) . ?
C24 C25 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(5) . ?
C26 C27 1.500(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 Dy1 Dy1 35.85(5) 2_765 2_765 ?
O1 Dy1 Dy1 34.89(5) . 2_765 ?
O1 Dy1 O1 70.74(8) 2_765 . ?
O1 Dy1 O2 101.63(8) 2_765 . ?
O1 Dy1 O3 79.74(8) 2_765 . ?
O1 Dy1 O4 97.21(8) 2_765 . ?
O1 Dy1 O5 88.36(7) 2_765 . ?
O1 Dy1 N1 138.65(8) 2_765 . ?
O1 Dy1 N1 68.08(8) . . ?
O1 Dy1 N2 157.07(9) 2_765 . ?
O1 Dy1 N2 131.98(8) . . ?
O2 Dy1 Dy1 86.81(7) . 2_765 ?
O2 Dy1 O1 73.34(9) . . ?
O2 Dy1 N1 70.08(8) . . ?
O2 Dy1 N2 90.12(9) . . ?
O3 Dy1 Dy1 105.43(6) . 2_765 ?
O3 Dy1 O1 127.07(8) . . ?
O3 Dy1 O2 70.90(9) . . ?
O3 Dy1 O4 150.43(9) . . ?
O3 Dy1 N1 129.64(8) . . ?
O3 Dy1 N2 85.75(8) . . ?
O4 Dy1 Dy1 86.85(5) . 2_765 ?
O4 Dy1 O1 77.81(8) . . ?
O4 Dy1 O2 137.68(8) . . ?
O4 Dy1 N1 70.73(8) . . ?
O4 Dy1 N2 86.69(8) . . ?
O5 Dy1 Dy1 117.35(5) . 2_765 ?
O5 Dy1 O1 140.21(8) . . ?
O5 Dy1 O2 145.72(9) . . ?
O5 Dy1 O3 78.95(8) . . ?
O5 Dy1 O4 71.54(8) . . ?
O5 Dy1 N1 121.87(8) . . ?
O5 Dy1 N2 71.38(8) . . ?
N1 Dy1 Dy1 102.90(6) . 2_765 ?
N1 Dy1 N2 63.90(9) . . ?
N2 Dy1 Dy1 166.65(6) . 2_765 ?
Dy1 O1 Dy1 109.26(8) 2_765 . ?
C2 O1 Dy1 131.6(2) . 2_765 ?
C2 O1 Dy1 119.09(19) . . ?
C19 O2 Dy1 132.7(2) . . ?
C21 O3 Dy1 134.4(2) . . ?
C24 O4 Dy1 133.6(2) . . ?
C26 O5 Dy1 137.1(2) . . ?
C1 N1 Dy1 116.59(18) . . ?
C9 N1 Dy1 123.3(2) . . ?
C9 N1 C1 120.1(3) . . ?
C10 N2 Dy1 114.0(2) . . ?
C10 N2 C11 118.3(3) . . ?
C11 N2 Dy1 127.7(2) . . ?
N1 C1 C2 117.8(3) . . ?
N1 C1 C6 121.7(3) . . ?
C2 C1 C6 120.5(3) . . ?
O1 C2 C1 118.2(3) . . ?
O1 C2 C3 124.1(3) . . ?
C3 C2 C1 117.6(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 124.7(3) . . ?
C7 C6 C1 116.5(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 121.4(3) . . ?
N1 C9 C10 116.9(3) . . ?
C8 C9 C10 121.7(3) . . ?
N2 C10 C9 121.9(3) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 N2 123.2(3) . . ?
C16 C11 N2 119.3(3) . . ?
C16 C11 C12 117.4(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 C17 121.9(4) . . ?
C15 C14 C17 120.9(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 C18 F2 109.3(5) . . ?
F1 C18 C19 105.5(4) . . ?
F2 C18 C19 110.0(4) . . ?
F3 C18 F1 113.6(6) . . ?
F3 C18 F2 112.9(6) . . ?
F3 C18 C19 105.2(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O2 C19 C18 115.0(3) . . ?
O2 C19 C20 126.0(4) . . ?
C20 C19 C18 119.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
O3 C21 C20 126.2(3) . . ?
O3 C21 C22 115.8(4) . . ?
C20 C21 C22 118.0(3) . . ?
F1' C22 F2' 119.0(7) . . ?
F1' C22 F3' 108.9(8) . . ?
F1' C22 C21 113.6(5) . . ?
F2' C22 F3' 96.9(7) . . ?
F2' C22 C21 110.5(5) . . ?
F3' C22 C21 105.7(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F4 C23 F5 107.2(4) . . ?
F4 C23 F6 108.7(3) . . ?
F4 C23 C24 113.0(3) . . ?
F5 C23 C24 109.0(3) . . ?
F6 C23 F5 105.1(3) . . ?
F6 C23 C24 113.4(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
O4 C24 C23 113.3(3) . . ?
O4 C24 C25 127.5(3) . . ?
C25 C24 C23 119.1(3) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
O5 C26 C25 124.1(3) . . ?
O5 C26 C27 116.2(3) . . ?
C25 C26 C27 119.7(3) . . ?
F4' C27 F5' 111.9(7) . . ?
F4' C27 F6' 113.0(8) . . ?
F4' C27 C26 111.0(5) . . ?
F5' C27 C26 109.6(6) . . ?
F6' C27 F5' 104.1(7) . . ?
F6' C27 C26 106.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Dy1 O1 C2 C1 5.8(4) . . . . ?
Dy1 O1 C2 C1 -175.1(2) 2_765 . . . ?
Dy1 O1 C2 C3 5.1(5) 2_765 . . . ?
Dy1 O1 C2 C3 -174.0(3) . . . . ?
Dy1 O2 C19 C18 -154.8(3) . . . . ?
Dy1 O2 C19 C20 26.8(5) . . . . ?
Dy1 O3 C21 C20 -15.2(6) . . . . ?
Dy1 O3 C21 C22 164.5(3) . . . . ?
Dy1 O4 C24 C23 -157.5(2) . . . . ?
Dy1 O4 C24 C25 20.5(5) . . . . ?
Dy1 O5 C26 C25 -11.7(5) . . . . ?
Dy1 O5 C26 C27 167.9(2) . . . . ?
Dy1 N1 C1 C2 -1.3(4) . . . . ?
Dy1 N1 C1 C6 178.3(2) . . . . ?
Dy1 N1 C9 C8 178.6(3) . . . . ?
Dy1 N1 C9 C10 -2.8(4) . . . . ?
Dy1 N2 C10 C9 0.1(4) . . . . ?
Dy1 N2 C11 C12 147.9(3) . . . . ?
Dy1 N2 C11 C16 -28.5(4) . . . . ?
F1 C18 C19 O2 -81.2(5) . . . . ?
F1 C18 C19 C20 97.3(5) . . . . ?
F2 C18 C19 O2 161.0(4) . . . . ?
F2 C18 C19 C20 -20.5(6) . . . . ?
F3 C18 C19 O2 39.2(6) . . . . ?
F3 C18 C19 C20 -142.4(5) . . . . ?
F4 C23 C24 O4 -47.3(5) . . . . ?
F4 C23 C24 C25 134.5(4) . . . . ?
F5 C23 C24 O4 71.7(4) . . . . ?
F5 C23 C24 C25 -106.4(4) . . . . ?
F6 C23 C24 O4 -171.6(3) . . . . ?
F6 C23 C24 C25 10.2(5) . . . . ?
O1 C2 C3 C4 179.2(3) . . . . ?
O2 C19 C20 C21 -1.4(6) . . . . ?
O3 C21 C22 F1' 9.6(9) . . . . ?
O3 C21 C22 F2' 146.4(6) . . . . ?
O3 C21 C22 F3' -109.8(7) . . . . ?
O4 C24 C25 C26 -1.8(6) . . . . ?
O5 C26 C27 F4' -76.5(7) . . . . ?
O5 C26 C27 F5' 159.4(6) . . . . ?
O5 C26 C27 F6' 47.1(7) . . . . ?
N1 C1 C2 O1 -2.9(4) . . . . ?
N1 C1 C2 C3 177.0(3) . . . . ?
N1 C1 C6 C5 -175.3(3) . . . . ?
N1 C1 C6 C7 3.6(5) . . . . ?
N1 C9 C10 N2 1.6(5) . . . . ?
N2 C11 C12 C13 179.9(4) . . . . ?
N2 C11 C16 C15 -179.8(3) . . . . ?
C1 N1 C9 C8 -2.6(5) . . . . ?
C1 N1 C9 C10 176.0(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C7 C8 -3.4(5) . . . . ?
C2 C1 C6 C5 4.3(5) . . . . ?
C2 C1 C6 C7 -176.8(3) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 -2.7(5) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
C5 C6 C7 C8 175.4(4) . . . . ?
C6 C1 C2 O1 177.5(3) . . . . ?
C6 C1 C2 C3 -2.6(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 N1 2.7(5) . . . . ?
C7 C8 C9 C10 -175.9(4) . . . . ?
C8 C9 C10 N2 -179.8(3) . . . . ?
C9 N1 C1 C2 179.8(3) . . . . ?
C9 N1 C1 C6 -0.6(4) . . . . ?
C10 N2 C11 C12 -31.4(5) . . . . ?
C10 N2 C11 C16 152.3(3) . . . . ?
C11 N2 C10 C9 179.5(3) . . . . ?
C11 C12 C13 C14 2.3(6) . . . . ?
C12 C11 C16 C15 3.7(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C17 179.2(4) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C11 -2.1(6) . . . . ?
C16 C11 C12 C13 -3.7(6) . . . . ?
C17 C14 C15 C16 -179.3(4) . . . . ?
C18 C19 C20 C21 -179.7(3) . . . . ?
C19 C20 C21 O3 -4.7(6) . . . . ?
C19 C20 C21 C22 175.6(4) . . . . ?
C20 C21 C22 F1' -170.7(7) . . . . ?
C20 C21 C22 F2' -33.9(7) . . . . ?
C20 C21 C22 F3' 69.9(7) . . . . ?
C23 C24 C25 C26 176.1(3) . . . . ?
C24 C25 C26 O5 -3.0(5) . . . . ?
C24 C25 C26 C27 177.5(3) . . . . ?
C25 C26 C27 F4' 103.0(7) . . . . ?
C25 C26 C27 F5' -21.1(7) . . . . ?
C25 C26 C27 F6' -133.3(7) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1481074'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 F12 Gd2 N4 O10'
_chemical_formula_sum            'C54 H42 F12 Gd2 N4 O10'
_chemical_formula_weight         1449.41
_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'
Gd Gd -0.1653 3.9035 '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'

_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                   11.485(3)
_cell_length_b                   11.837(2)
_cell_length_c                   12.232(3)
_cell_angle_alpha                94.7870(10)
_cell_angle_beta                 117.172(4)
_cell_angle_gamma                108.494(2)
_cell_volume                     1350.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5020
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17520
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5740
_reflns_number_total             6105
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.062
_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)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-F4 = C23-F5 = C23-F6 = C27-F4' = C27-F5' = C27-F6'
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim F4' \\sim F5' \\sim F6': within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4') \\sim
Ueq, Uanis(F5') \\sim Ueq, Uanis(F6') \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(F4')=Sof(F5')=Sof(F6')=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C25(H25)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Gd1 Gd -0.09392(2) 0.03724(2) 0.08559(2) 0.01844(4) Uani 1 1 d . . . . .
F1 F 0.3478(2) 0.2683(2) 0.5187(2) 0.0921(8) Uani 1 1 d . . . . .
F2 F 0.2892(3) 0.16046(19) 0.62947(16) 0.0928(9) Uani 1 1 d . . . . .
F3 F 0.1794(2) 0.27174(19) 0.54531(18) 0.0791(7) Uani 1 1 d . . . . .
F4 F -0.4998(5) 0.0878(5) -0.3454(4) 0.0558(15) Uani 0.345(3) 1 d D U P A 1
F5 F -0.3248(6) 0.1887(5) -0.3665(5) 0.0723(19) Uani 0.345(3) 1 d D U P A 1
F6 F -0.3762(6) -0.0024(5) -0.3696(4) 0.0606(16) Uani 0.345(3) 1 d D U P A 1
F4' F 0.0507(2) 0.49096(19) 0.1685(2) 0.0436(7) Uani 0.655(3) 1 d D U P A 2
F5' F -0.1384(3) 0.5003(2) 0.0215(2) 0.0535(8) Uani 0.655(3) 1 d D U P A 2
F6' F -0.1388(3) 0.43707(19) 0.1798(3) 0.0441(7) Uani 0.655(3) 1 d D U P A 2
O1 O 0.10927(15) 0.11675(12) 0.06891(13) 0.0217(3) Uani 1 1 d . . . . .
O2 O -0.03973(17) -0.11516(13) 0.18745(14) 0.0298(3) Uani 1 1 d . . . . .
O3 O 0.06802(16) 0.12902(13) 0.30640(13) 0.0256(3) Uani 1 1 d . . . . .
O4 O -0.25055(16) 0.05268(13) -0.12041(14) 0.0267(3) Uani 1 1 d . . . . .
O5 O -0.08901(16) 0.23772(13) 0.10438(14) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.30856(18) 0.15987(15) 0.00033(16) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.28315(19) -0.03280(16) -0.16228(16) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.3202(2) 0.25493(17) 0.08072(19) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.2171(2) 0.22935(18) 0.12009(19) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.2362(2) 0.32342(19) 0.2099(2) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.1724 0.3085 0.2414 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3490(3) 0.4414(2) 0.2556(2) 0.0331(5) Uani 1 1 d . . . . .
H4 H 0.3586 0.5040 0.3169 0.040 Uiso 1 1 calc R . . . .
C5 C 0.4443(2) 0.46827(19) 0.2145(2) 0.0313(5) Uani 1 1 d . . . . .
H5 H 0.5178 0.5488 0.2454 0.038 Uiso 1 1 calc R . . . .
C6 C 0.4324(2) 0.37498(18) 0.1257(2) 0.0270(4) Uani 1 1 d . . . . .
C7 C 0.5284(3) 0.3928(2) 0.0805(2) 0.0320(5) Uani 1 1 d . . . . .
H7 H 0.6049 0.4711 0.1090 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5112(3) 0.2970(2) -0.0045(2) 0.0328(5) Uani 1 1 d . . . . .
H8 H 0.5727 0.3090 -0.0382 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4003(2) 0.18018(19) -0.0409(2) 0.0267(4) Uani 1 1 d . . . . .
C10 C 0.3820(2) 0.07503(19) -0.1274(2) 0.0255(4) Uani 1 1 d . . . . .
H10 H 0.4454 0.0867 -0.1590 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2807(2) -0.13076(19) -0.24172(19) 0.0231(4) Uani 1 1 d . . . . .
C12 C 0.4048(2) -0.1301(2) -0.2374(2) 0.0287(4) Uani 1 1 d . . . . .
H12 H 0.4945 -0.0648 -0.1783 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3972(3) -0.2241(2) -0.3190(2) 0.0320(5) Uani 1 1 d . . . . .
H13 H 0.4820 -0.2210 -0.3167 0.038 Uiso 1 1 calc R . . . .
C14 C 0.2684(3) -0.3230(2) -0.4042(2) 0.0307(5) Uani 1 1 d . . . . .
C15 C 0.1470(3) -0.3246(2) -0.4039(2) 0.0321(5) Uani 1 1 d . . . . .
H15 H 0.0580 -0.3920 -0.4601 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1522(2) -0.2305(2) -0.3237(2) 0.0282(4) Uani 1 1 d . . . . .
H16 H 0.0677 -0.2344 -0.3250 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2602(3) -0.4243(3) -0.4937(3) 0.0445(6) Uani 1 1 d . . . . .
H17A H 0.2068 -0.4203 -0.5817 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.2114 -0.5048 -0.4855 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.3569 -0.4139 -0.4724 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.0183(4) -0.2572(3) 0.3038(3) 0.0625(10) Uani 1 1 d . . . . .
H18A H -0.0768 -0.3086 0.2873 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.0908 -0.2532 0.3893 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.0349 -0.2935 0.2401 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.0276(3) -0.1269(2) 0.2955(2) 0.0358(5) Uani 1 1 d . . . . .
C20 C 0.1153(3) -0.0262(2) 0.4079(2) 0.0438(7) Uani 1 1 d . . . . .
H20 H 0.1648 -0.0413 0.4881 0.053 Uiso 1 1 calc R . . . .
C21 C 0.1296(3) 0.0915(2) 0.4023(2) 0.0318(5) Uani 1 1 d . . . . .
C22 C 0.2366(3) 0.1971(3) 0.5252(2) 0.0480(7) Uani 1 1 d . . . . .
C23 C -0.3692(3) 0.1017(2) -0.3142(2) 0.0368(5) Uani 1 1 d D . . . .
H23A H -0.3337 0.0569 -0.3540 0.055 Uiso 0.655(3) 1 calc GR . P A 2
H23B H -0.3687 0.1764 -0.3432 0.055 Uiso 0.655(3) 1 calc GR . P A 2
H23C H -0.4669 0.0485 -0.3384 0.055 Uiso 0.655(3) 1 calc GR . P A 2
C24 C -0.2732(2) 0.1378(2) -0.1694(2) 0.0272(4) Uani 1 1 d . . . . .
C25 C -0.2218(3) 0.2611(2) -0.1016(2) 0.0304(5) Uani 1 1 d . . . . .
H25 H -0.2468 0.3187 -0.1473 0.036 Uiso 1 1 calc R . . . .
C26 C -0.1354(2) 0.30115(19) 0.0307(2) 0.0264(4) Uani 1 1 d . . . . .
C27 C -0.0905(3) 0.4343(2) 0.0983(2) 0.0329(5) Uani 1 1 d D . . . .
H27A H -0.1097 0.4358 0.1685 0.049 Uiso 0.345(3) 1 calc GR . P A 1
H27B H -0.1446 0.4729 0.0376 0.049 Uiso 0.345(3) 1 calc GR . P A 1
H27C H 0.0119 0.4802 0.1323 0.049 Uiso 0.345(3) 1 calc GR . P A 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
Gd1 Gd1 3.8523(7) 2 ?
Gd1 O1 2.4171(14) 2 ?
Gd1 O1 2.3339(15) . ?
Gd1 O2 2.3609(15) . ?
Gd1 O3 2.3612(15) . ?
Gd1 O4 2.4008(15) . ?
Gd1 O5 2.3451(14) . ?
Gd1 N1 2.4901(17) 2 ?
Gd1 N2 2.7209(18) 2 ?
F1 C22 1.331(4) . ?
F2 C22 1.317(3) . ?
F3 C22 1.323(4) . ?
F4 C23 1.315(5) . ?
F5 C23 1.344(5) . ?
F6 C23 1.316(5) . ?
F4' C27 1.326(3) . ?
F5' C27 1.310(3) . ?
F6' C27 1.347(3) . ?
O1 Gd1 2.4170(14) 2 ?
O1 C2 1.345(2) . ?
O2 C19 1.237(3) . ?
O3 C21 1.266(3) . ?
O4 C24 1.251(3) . ?
O5 C26 1.260(3) . ?
N1 Gd1 2.4901(17) 2 ?
N1 C1 1.361(3) . ?
N1 C9 1.329(3) . ?
N2 Gd1 2.7210(18) 2 ?
N2 C10 1.283(3) . ?
N2 C11 1.434(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.429(3) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(3) . ?
C6 C7 1.412(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(3) . ?
C9 C10 1.457(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C11 C16 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 C15 1.390(3) . ?
C14 C17 1.504(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.527(4) . ?
C19 C20 1.423(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(3) . ?
C21 C22 1.535(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.525(3) . ?
C24 C25 1.404(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 C27 1.520(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 Gd1 Gd1 36.55(3) . 2 ?
O1 Gd1 Gd1 35.10(3) 2 2 ?
O1 Gd1 O1 71.65(5) . 2 ?
O1 Gd1 O2 97.80(5) . . ?
O1 Gd1 O3 84.23(5) . . ?
O1 Gd1 O4 94.00(5) . . ?
O1 Gd1 O5 86.57(5) . . ?
O1 Gd1 N1 66.73(5) 2 2 ?
O1 Gd1 N1 138.28(5) . 2 ?
O1 Gd1 N2 129.90(5) 2 2 ?
O1 Gd1 N2 158.33(5) . 2 ?
O2 Gd1 Gd1 84.46(4) . 2 ?
O2 Gd1 O1 73.45(5) . 2 ?
O2 Gd1 O3 70.28(5) . . ?
O2 Gd1 O4 139.54(5) . . ?
O2 Gd1 N1 68.01(6) . 2 ?
O2 Gd1 N2 91.83(6) . 2 ?
O3 Gd1 Gd1 111.39(4) . 2 ?
O3 Gd1 O1 132.71(5) . 2 ?
O3 Gd1 O4 149.71(5) . . ?
O3 Gd1 N1 122.72(5) . 2 ?
O3 Gd1 N2 80.82(6) . 2 ?
O4 Gd1 Gd1 82.45(4) . 2 ?
O4 Gd1 O1 73.93(5) . 2 ?
O4 Gd1 N1 77.51(5) . 2 ?
O4 Gd1 N2 91.09(6) . 2 ?
O5 Gd1 Gd1 114.88(4) . 2 ?
O5 Gd1 O1 136.75(5) . 2 ?
O5 Gd1 O2 148.20(5) . . ?
O5 Gd1 O3 78.92(5) . . ?
O5 Gd1 O4 70.79(5) . . ?
O5 Gd1 N1 126.60(6) . 2 ?
O5 Gd1 N2 75.26(5) . 2 ?
N1 Gd1 Gd1 101.79(4) 2 2 ?
N1 Gd1 N2 63.38(5) 2 2 ?
N2 Gd1 Gd1 164.91(4) 2 2 ?
Gd1 O1 Gd1 108.35(5) . 2 ?
C2 O1 Gd1 119.79(12) . 2 ?
C2 O1 Gd1 131.60(12) . . ?
C19 O2 Gd1 140.30(15) . . ?
C21 O3 Gd1 135.87(14) . . ?
C24 O4 Gd1 136.53(14) . . ?
C26 O5 Gd1 137.41(14) . . ?
C1 N1 Gd1 117.19(13) . 2 ?
C9 N1 Gd1 122.94(13) . 2 ?
C9 N1 C1 119.32(17) . . ?
C10 N2 Gd1 113.53(14) . 2 ?
C10 N2 C11 117.31(18) . . ?
C11 N2 Gd1 129.00(13) . 2 ?
N1 C1 C2 117.30(17) . . ?
N1 C1 C6 121.36(19) . . ?
C2 C1 C6 121.33(18) . . ?
O1 C2 C1 118.65(17) . . ?
O1 C2 C3 124.25(19) . . ?
C3 C2 C1 117.10(18) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.14(19) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 123.30(19) . . ?
C7 C6 C1 117.63(19) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 122.8(2) . . ?
N1 C9 C10 116.80(18) . . ?
C8 C9 C10 120.4(2) . . ?
N2 C10 C9 122.34(19) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 N2 121.98(19) . . ?
C16 C11 N2 119.24(19) . . ?
C16 C11 C12 118.8(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C17 121.5(2) . . ?
C15 C14 C13 117.5(2) . . ?
C15 C14 C17 121.0(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O2 C19 C18 116.4(2) . . ?
O2 C19 C20 123.6(2) . . ?
C20 C19 C18 120.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
O3 C21 C20 128.7(2) . . ?
O3 C21 C22 113.0(2) . . ?
C20 C21 C22 118.3(2) . . ?
F1 C22 C21 111.2(2) . . ?
F2 C22 F1 106.4(3) . . ?
F2 C22 F3 106.6(3) . . ?
F2 C22 C21 114.5(2) . . ?
F3 C22 F1 105.6(3) . . ?
F3 C22 C21 112.0(2) . . ?
F4 C23 F5 106.3(4) . . ?
F4 C23 F6 108.0(4) . . ?
F4 C23 C24 110.3(3) . . ?
F5 C23 C24 112.4(3) . . ?
F6 C23 F5 107.3(4) . . ?
F6 C23 C24 112.3(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
O4 C24 C23 116.4(2) . . ?
O4 C24 C25 125.3(2) . . ?
C25 C24 C23 118.2(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 H25 119.1 . . ?
O5 C26 C25 126.8(2) . . ?
O5 C26 C27 114.29(19) . . ?
C25 C26 C27 118.9(2) . . ?
F4' C27 F6' 106.3(2) . . ?
F4' C27 C26 110.6(2) . . ?
F5' C27 F4' 108.6(2) . . ?
F5' C27 F6' 106.9(2) . . ?
F5' C27 C26 114.2(2) . . ?
F6' C27 C26 110.02(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Gd1 O1 C2 C1 -173.08(13) . . . . ?
Gd1 O1 C2 C1 0.3(2) 2 . . . ?
Gd1 O1 C2 C3 7.2(3) . . . . ?
Gd1 O1 C2 C3 -179.41(17) 2 . . . ?
Gd1 O2 C19 C18 177.2(2) . . . . ?
Gd1 O2 C19 C20 -5.5(5) . . . . ?
Gd1 O3 C21 C20 -2.9(4) . . . . ?
Gd1 O3 C21 C22 175.21(17) . . . . ?
Gd1 O4 C24 C23 169.60(15) . . . . ?
Gd1 O4 C24 C25 -12.8(4) . . . . ?
Gd1 O5 C26 C25 4.4(4) . . . . ?
Gd1 O5 C26 C27 -176.21(14) . . . . ?
Gd1 N1 C1 C2 6.9(2) 2 . . . ?
Gd1 N1 C1 C6 -174.21(16) 2 . . . ?
Gd1 N1 C9 C8 171.51(18) 2 . . . ?
Gd1 N1 C9 C10 -8.4(3) 2 . . . ?
Gd1 N2 C10 C9 7.7(3) 2 . . . ?
Gd1 N2 C11 C12 -156.91(15) 2 . . . ?
Gd1 N2 C11 C16 21.9(3) 2 . . . ?
F4 C23 C24 O4 99.7(3) . . . . ?
F4 C23 C24 C25 -78.1(4) . . . . ?
F5 C23 C24 O4 -141.8(4) . . . . ?
F5 C23 C24 C25 40.4(4) . . . . ?
F6 C23 C24 O4 -20.8(4) . . . . ?
F6 C23 C24 C25 161.4(4) . . . . ?
O1 C2 C3 C4 -177.3(2) . . . . ?
O2 C19 C20 C21 0.3(5) . . . . ?
O3 C21 C22 F1 -67.4(3) . . . . ?
O3 C21 C22 F2 172.0(3) . . . . ?
O3 C21 C22 F3 50.5(3) . . . . ?
O4 C24 C25 C26 1.5(4) . . . . ?
O5 C26 C27 F4' 57.0(3) . . . . ?
O5 C26 C27 F5' 179.8(2) . . . . ?
O5 C26 C27 F6' -60.1(3) . . . . ?
N1 C1 C2 O1 -4.9(3) . . . . ?
N1 C1 C2 C3 174.85(19) . . . . ?
N1 C1 C6 C5 -176.4(2) . . . . ?
N1 C1 C6 C7 2.0(3) . . . . ?
N1 C9 C10 N2 -0.5(3) . . . . ?
N2 C11 C12 C13 -177.61(19) . . . . ?
N2 C11 C16 C15 178.2(2) . . . . ?
C1 N1 C9 C8 0.3(3) . . . . ?
C1 N1 C9 C10 -179.63(19) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
C1 C6 C7 C8 0.6(4) . . . . ?
C2 C1 C6 C5 2.5(3) . . . . ?
C2 C1 C6 C7 -179.1(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -178.0(2) . . . . ?
C5 C6 C7 C8 179.0(2) . . . . ?
C6 C1 C2 O1 176.21(19) . . . . ?
C6 C1 C2 C3 -4.1(3) . . . . ?
C6 C7 C8 C9 -2.7(4) . . . . ?
C7 C8 C9 N1 2.3(4) . . . . ?
C7 C8 C9 C10 -177.7(2) . . . . ?
C8 C9 C10 N2 179.6(2) . . . . ?
C9 N1 C1 C2 178.6(2) . . . . ?
C9 N1 C1 C6 -2.5(3) . . . . ?
C10 N2 C11 C12 28.0(3) . . . . ?
C10 N2 C11 C16 -153.3(2) . . . . ?
C11 N2 C10 C9 -176.5(2) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C12 C11 C16 C15 -2.9(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C17 179.3(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C16 C11 C12 C13 3.6(3) . . . . ?
C17 C14 C15 C16 -178.6(2) . . . . ?
C18 C19 C20 C21 177.5(3) . . . . ?
C19 C20 C21 O3 3.6(5) . . . . ?
C19 C20 C21 C22 -174.4(3) . . . . ?
C20 C21 C22 F1 110.9(3) . . . . ?
C20 C21 C22 F2 -9.7(4) . . . . ?
C20 C21 C22 F3 -131.2(3) . . . . ?
C23 C24 C25 C26 179.1(2) . . . . ?
C24 C25 C26 O5 2.7(4) . . . . ?
C24 C25 C26 C27 -176.7(2) . . . . ?
C25 C26 C27 F4' -123.6(2) . . . . ?
C25 C26 C27 F5' -0.8(3) . . . . ?
C25 C26 C27 F6' 119.4(3) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1481071'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 F12 N4 O10 Tb2'
_chemical_formula_sum            'C54 H42 F12 N4 O10 Tb2'
_chemical_formula_weight         1452.75
_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'
Tb Tb -0.1723 4.1537 '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                   11.162(4)
_cell_length_b                   11.852(2)
_cell_length_c                   12.135(3)
_cell_angle_alpha                61.644(19)
_cell_angle_beta                 87.40(3)
_cell_angle_gamma                75.41(3)
_cell_volume                     1362.1(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14488
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.001
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4000
_reflns_number_total             4715
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.300
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.065
_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)+(0.1460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2032
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-F1 = C18-F2 = C18-F3 = C22-F1' = C22-F2' = C22-F3'
 1.36 with sigma of 0.01
 C23-F4 = C23-F5 = C23-F6 = C27-F4' = C27-F5' = C27-F6'
 1.36 with sigma of 0.01
3. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(F4')=Sof(F5')=Sof(F6')=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C25(H25)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Tb1 Tb 0.86197(3) 0.46696(4) 0.10075(4) 0.0443(2) Uani 1 1 d . . . . .
F1 F 0.7230(10) 0.2586(17) -0.1503(16) 0.111(6) Uani 0.566(15) 1 d D . P A 1
F2 F 0.9179(11) 0.1656(11) -0.1457(12) 0.077(4) Uani 0.566(15) 1 d D . P A 1
F3 F 0.858(2) 0.3822(12) -0.2306(12) 0.122(7) Uani 0.566(15) 1 d D . P A 1
F1' F 0.998(3) 0.007(2) 0.4128(17) 0.155(13) Uani 0.434(15) 1 d D . P A 2
F2' F 0.948(3) -0.0873(15) 0.297(3) 0.155(14) Uani 0.434(15) 1 d D . P A 2
F3' F 1.1087(19) -0.035(3) 0.277(3) 0.158(13) Uani 0.434(15) 1 d D . P A 2
F4 F 0.8141(8) 0.9378(8) 0.0047(9) 0.081(3) Uani 0.780(13) 1 d D . P B 1
F5 F 0.6315(8) 0.9031(8) 0.0386(9) 0.079(3) Uani 0.780(13) 1 d D . P B 1
F6 F 0.7294(9) 0.9258(8) 0.1741(9) 0.077(3) Uani 0.780(13) 1 d D . P B 1
F4' F 0.771(3) 0.386(3) 0.544(3) 0.083(10) Uani 0.220(13) 1 d D . P B 2
F5' F 0.870(3) 0.532(3) 0.536(3) 0.075(10) Uani 0.220(13) 1 d D . P B 2
F6' F 0.974(2) 0.355(3) 0.535(3) 0.094(13) Uani 0.220(13) 1 d D . P B 2
O1 O 0.9225(5) 0.5890(6) -0.1053(6) 0.0479(15) Uani 1 1 d . . . . .
O2 O 0.8094(6) 0.3751(6) -0.0205(7) 0.0576(17) Uani 1 1 d . . . . .
O3 O 0.9090(6) 0.2349(7) 0.2242(7) 0.0550(16) Uani 1 1 d . . . . .
O4 O 0.8321(6) 0.6792(6) 0.0830(6) 0.0483(14) Uani 1 1 d . . . . .
O5 O 0.8801(6) 0.4423(7) 0.3030(6) 0.0515(15) Uani 1 1 d . . . . .
N1 N 0.6810(7) 0.6230(8) -0.0514(9) 0.0497(19) Uani 1 1 d . . . . .
N2 N 0.6370(7) 0.4730(8) 0.1899(9) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.7052(8) 0.6938(9) -0.1731(10) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.8323(9) 0.6706(10) -0.2010(11) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.8548(9) 0.7374(11) -0.3263(10) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.9382 0.7265 -0.3479 0.069 Uiso 1 1 calc R . . . .
C4 C 0.7599(11) 0.8194(12) -0.4209(11) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.7795 0.8603 -0.5058 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6373(10) 0.8428(10) -0.3943(11) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.5731 0.8992 -0.4602 0.072 Uiso 1 1 calc R . . . .
C6 C 0.6082(8) 0.7821(9) -0.2680(11) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.4877(10) 0.8017(10) -0.2317(11) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.4208 0.8642 -0.2925 0.069 Uiso 1 1 calc R . . . .
C8 C 0.4655(9) 0.7314(11) -0.1093(12) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.3832 0.7445 -0.0850 0.073 Uiso 1 1 calc R . . . .
C9 C 0.5634(9) 0.6403(10) -0.0197(12) 0.054(3) Uani 1 1 d . . . . .
C10 C 0.5465(9) 0.5543(10) 0.1112(11) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.4649 0.5599 0.1378 0.063 Uiso 1 1 calc R . . . .
C11 C 0.6072(8) 0.3971(10) 0.3141(9) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.5099(10) 0.4382(12) 0.3740(12) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.4565 0.5253 0.3295 0.076 Uiso 1 1 calc R . . . .
C13 C 0.4889(11) 0.3571(13) 0.4947(13) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.4178 0.3870 0.5292 0.083 Uiso 1 1 calc R . . . .
C14 C 0.5670(10) 0.2346(11) 0.5670(11) 0.061(3) Uani 1 1 d . . . . .
C15 C 0.6687(11) 0.1906(12) 0.5125(12) 0.067(3) Uani 1 1 d . . . . .
H15 H 0.7236 0.1050 0.5607 0.080 Uiso 1 1 calc R . . . .
C16 C 0.6903(9) 0.2680(10) 0.3920(11) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.7615 0.2367 0.3582 0.067 Uiso 1 1 calc R . . . .
C17 C 0.5432(13) 0.1479(14) 0.7004(13) 0.078(4) Uani 1 1 d . . . . .
H17A H 0.5012 0.2039 0.7369 0.116 Uiso 1 1 calc GR . . . .
H17B H 0.6224 0.0907 0.7497 0.116 Uiso 1 1 calc GR . . . .
H17C H 0.4905 0.0927 0.7014 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.8386(10) 0.2684(9) -0.1409(12) 0.071(3) Uani 1 1 d D . . . .
H18A H 0.8772 0.1801 -0.1318 0.107 Uiso 0.434(15) 1 calc R . P A 2
H18B H 0.7497 0.2933 -0.1661 0.107 Uiso 0.434(15) 1 calc R . P A 2
H18C H 0.8778 0.3333 -0.2052 0.107 Uiso 0.434(15) 1 calc R . P A 2
C19 C 0.8556(9) 0.2661(10) -0.0196(11) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.9160(10) 0.1492(10) 0.0829(11) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.9454 0.0721 0.0733 0.070 Uiso 1 1 calc R . . . .
C21 C 0.9356(10) 0.1389(10) 0.1992(11) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.9923(14) 0.0044(12) 0.3053(15) 0.096(5) Uani 1 1 d D . . . .
H22A H 1.0086 -0.0610 0.2751 0.144 Uiso 0.566(15) 1 calc R . P A 1
H22B H 1.0705 0.0040 0.3392 0.144 Uiso 0.566(15) 1 calc R . P A 1
H22C H 0.9350 -0.0184 0.3714 0.144 Uiso 0.566(15) 1 calc R . P A 1
C23 C 0.7459(9) 0.8727(10) 0.0952(9) 0.066(3) Uani 1 1 d D . . . .
H23A H 0.7237 0.9008 0.1591 0.099 Uiso 0.220(13) 1 calc R . P B 2
H23B H 0.8070 0.9173 0.0442 0.099 Uiso 0.220(13) 1 calc R . P B 2
H23C H 0.6713 0.8963 0.0411 0.099 Uiso 0.220(13) 1 calc R . P B 2
C24 C 0.8006(9) 0.7248(11) 0.1585(11) 0.053(2) Uani 1 1 d . . . . .
C25 C 0.8071(10) 0.6537(10) 0.2889(11) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.7817 0.7008 0.3347 0.066 Uiso 1 1 calc R . . . .
C26 C 0.8496(9) 0.5156(10) 0.3547(9) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.8619(11) 0.4462(12) 0.4938(11) 0.067(3) Uani 1 1 d D . . . .
H27A H 0.8361 0.5116 0.5237 0.101 Uiso 0.780(13) 1 calc R . P B 1
H27B H 0.8090 0.3846 0.5253 0.101 Uiso 0.780(13) 1 calc R . P B 1
H27C H 0.9487 0.3967 0.5245 0.101 Uiso 0.780(13) 1 calc R . P B 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
Tb1 Tb1 3.8473(16) 2_765 ?
Tb1 O1 2.325(6) 2_765 ?
Tb1 O1 2.389(7) . ?
Tb1 O2 2.370(7) . ?
Tb1 O3 2.349(7) . ?
Tb1 O4 2.357(6) . ?
Tb1 O5 2.342(7) . ?
Tb1 N1 2.474(8) . ?
Tb1 N2 2.686(8) . ?
F1 C18 1.339(9) . ?
F2 C18 1.338(9) . ?
F3 C18 1.337(9) . ?
F1' C22 1.322(10) . ?
F2' C22 1.347(10) . ?
F3' C22 1.352(10) . ?
F4 C23 1.340(8) . ?
F5 C23 1.359(9) . ?
F6 C23 1.358(8) . ?
F4' C27 1.346(10) . ?
F5' C27 1.364(10) . ?
F6' C27 1.356(10) . ?
O1 Tb1 2.325(6) 2_765 ?
O1 C2 1.359(12) . ?
O2 C19 1.260(11) . ?
O3 C21 1.275(12) . ?
O4 C24 1.265(11) . ?
O5 C26 1.270(11) . ?
N1 C1 1.364(13) . ?
N1 C9 1.344(12) . ?
N2 C10 1.258(13) . ?
N2 C11 1.418(13) . ?
C1 C2 1.432(14) . ?
C1 C6 1.411(14) . ?
C2 C3 1.387(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(16) . ?
C6 C7 1.395(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(15) . ?
C9 C10 1.460(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(13) . ?
C11 C16 1.444(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(17) . ?
C14 C15 1.399(16) . ?
C14 C17 1.505(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(16) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.479(17) . ?
C19 C20 1.375(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(16) . ?
C21 C22 1.489(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.503(15) . ?
C24 C25 1.390(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(14) . ?
C26 C27 1.480(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 Tb1 Tb1 35.85(17) 2_765 2_765 ?
O1 Tb1 Tb1 34.74(14) . 2_765 ?
O1 Tb1 O1 70.6(3) 2_765 . ?
O1 Tb1 O2 101.1(2) 2_765 . ?
O1 Tb1 O3 79.1(2) 2_765 . ?
O1 Tb1 O4 98.3(2) 2_765 . ?
O1 Tb1 O5 89.0(2) 2_765 . ?
O1 Tb1 N1 138.5(3) 2_765 . ?
O1 Tb1 N1 68.0(2) . . ?
O1 Tb1 N2 158.1(3) 2_765 . ?
O1 Tb1 N2 131.2(2) . . ?
O2 Tb1 Tb1 86.53(19) . 2_765 ?
O2 Tb1 O1 73.4(2) . . ?
O2 Tb1 N1 69.9(2) . . ?
O2 Tb1 N2 89.9(3) . . ?
O3 Tb1 Tb1 104.93(17) . 2_765 ?
O3 Tb1 O1 126.8(2) . . ?
O3 Tb1 O2 70.9(2) . . ?
O3 Tb1 O4 150.4(2) . . ?
O3 Tb1 N1 129.8(2) . . ?
O3 Tb1 N2 86.9(2) . . ?
O4 Tb1 Tb1 87.70(16) . 2_765 ?
O4 Tb1 O1 78.2(2) . . ?
O4 Tb1 O2 137.6(2) . . ?
O4 Tb1 N1 70.6(2) . . ?
O4 Tb1 N2 85.7(2) . . ?
O5 Tb1 Tb1 117.95(15) . 2_765 ?
O5 Tb1 O1 140.5(2) . . ?
O5 Tb1 O2 145.4(3) . . ?
O5 Tb1 O3 78.8(2) . . ?
O5 Tb1 O4 71.6(2) . . ?
O5 Tb1 N1 122.0(2) . . ?
O5 Tb1 N2 71.7(2) . . ?
N1 Tb1 Tb1 102.7(2) . 2_765 ?
N1 Tb1 N2 63.2(3) . . ?
N2 Tb1 Tb1 165.7(2) . 2_765 ?
Tb1 O1 Tb1 109.4(3) 2_765 . ?
C2 O1 Tb1 132.0(6) . 2_765 ?
C2 O1 Tb1 118.6(6) . . ?
C19 O2 Tb1 132.1(7) . . ?
C21 O3 Tb1 133.9(7) . . ?
C24 O4 Tb1 133.1(6) . . ?
C26 O5 Tb1 137.1(6) . . ?
C1 N1 Tb1 116.6(6) . . ?
C9 N1 Tb1 123.6(7) . . ?
C9 N1 C1 119.8(9) . . ?
C10 N2 Tb1 115.7(7) . . ?
C10 N2 C11 115.9(8) . . ?
C11 N2 Tb1 128.4(6) . . ?
N1 C1 C2 117.2(9) . . ?
N1 C1 C6 121.2(9) . . ?
C6 C1 C2 121.6(10) . . ?
O1 C2 C1 119.2(10) . . ?
O1 C2 C3 124.2(9) . . ?
C3 C2 C1 116.6(9) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(11) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(10) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.8(9) . . ?
C7 C6 C1 117.7(10) . . ?
C7 C6 C5 123.5(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(10) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(10) . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 120.9(11) . . ?
N1 C9 C10 115.6(9) . . ?
C8 C9 C10 123.5(10) . . ?
N2 C10 C9 121.9(9) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N2 C11 C16 118.0(8) . . ?
C12 C11 N2 126.5(10) . . ?
C12 C11 C16 115.3(9) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(11) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.1(10) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 117.9(11) . . ?
C13 C14 C17 121.1(10) . . ?
C15 C14 C17 120.9(11) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(11) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(9) . . ?
C15 C16 H16 119.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 C18 C19 106.8(10) . . ?
F2 C18 F1 108.1(11) . . ?
F2 C18 C19 112.0(10) . . ?
F3 C18 F1 113.4(15) . . ?
F3 C18 F2 109.7(12) . . ?
F3 C18 C19 106.8(10) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O2 C19 C18 114.9(10) . . ?
O2 C19 C20 125.7(10) . . ?
C20 C19 C18 119.3(9) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(9) . . ?
C21 C20 H20 118.6 . . ?
O3 C21 C20 125.7(10) . . ?
O3 C21 C22 116.7(11) . . ?
C20 C21 C22 117.6(10) . . ?
F1' C22 F2' 121(2) . . ?
F1' C22 F3' 109(3) . . ?
F1' C22 C21 111.7(13) . . ?
F2' C22 F3' 96(2) . . ?
F2' C22 C21 110.2(14) . . ?
F3' C22 C21 106.5(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F4 C23 F5 106.6(9) . . ?
F4 C23 F6 107.7(8) . . ?
F4 C23 C24 112.1(8) . . ?
F5 C23 C24 109.5(8) . . ?
F6 C23 F5 105.9(9) . . ?
F6 C23 C24 114.6(9) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
O4 C24 C23 113.9(9) . . ?
O4 C24 C25 127.5(10) . . ?
C25 C24 C23 118.5(8) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(9) . . ?
C26 C25 H25 118.9 . . ?
O5 C26 C25 124.2(9) . . ?
O5 C26 C27 116.2(9) . . ?
C25 C26 C27 119.6(9) . . ?
F4' C27 F5' 112(2) . . ?
F4' C27 F6' 110(3) . . ?
F4' C27 C26 113.1(17) . . ?
F5' C27 C26 109.9(17) . . ?
F6' C27 F5' 104(2) . . ?
F6' C27 C26 108.5(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Tb1 O1 C2 C1 7.8(11) . . . . ?
Tb1 O1 C2 C1 -175.1(6) 2_765 . . . ?
Tb1 O1 C2 C3 3.2(14) 2_765 . . . ?
Tb1 O1 C2 C3 -173.9(8) . . . . ?
Tb1 O2 C19 C18 -152.8(7) . . . . ?
Tb1 O2 C19 C20 28.6(15) . . . . ?
Tb1 O3 C21 C20 -16.2(16) . . . . ?
Tb1 O3 C21 C22 164.1(8) . . . . ?
Tb1 O4 C24 C23 -157.4(6) . . . . ?
Tb1 O4 C24 C25 20.1(15) . . . . ?
Tb1 O5 C26 C25 -11.3(14) . . . . ?
Tb1 O5 C26 C27 169.1(7) . . . . ?
Tb1 N1 C1 C2 0.3(10) . . . . ?
Tb1 N1 C1 C6 177.9(6) . . . . ?
Tb1 N1 C9 C8 178.9(7) . . . . ?
Tb1 N1 C9 C10 -3.6(11) . . . . ?
Tb1 N2 C10 C9 -0.5(11) . . . . ?
Tb1 N2 C11 C12 146.9(8) . . . . ?
Tb1 N2 C11 C16 -27.6(12) . . . . ?
F1 C18 C19 O2 -80.1(12) . . . . ?
F1 C18 C19 C20 98.6(13) . . . . ?
F2 C18 C19 O2 161.8(10) . . . . ?
F2 C18 C19 C20 -19.5(15) . . . . ?
F3 C18 C19 O2 41.6(14) . . . . ?
F3 C18 C19 C20 -139.7(13) . . . . ?
F4 C23 C24 O4 -47.1(12) . . . . ?
F4 C23 C24 C25 135.1(10) . . . . ?
F5 C23 C24 O4 70.9(10) . . . . ?
F5 C23 C24 C25 -106.9(10) . . . . ?
F6 C23 C24 O4 -170.3(8) . . . . ?
F6 C23 C24 C25 11.9(12) . . . . ?
O1 C2 C3 C4 179.8(10) . . . . ?
O2 C19 C20 C21 -1.6(17) . . . . ?
O3 C21 C22 F1' 4(2) . . . . ?
O3 C21 C22 F2' 142(2) . . . . ?
O3 C21 C22 F3' -115(2) . . . . ?
O4 C24 C25 C26 -1.3(16) . . . . ?
O5 C26 C27 F4' -76(2) . . . . ?
O5 C26 C27 F5' 158.6(16) . . . . ?
O5 C26 C27 F6' 46(2) . . . . ?
N1 C1 C2 O1 -5.3(13) . . . . ?
N1 C1 C2 C3 176.3(9) . . . . ?
N1 C1 C6 C5 -173.7(9) . . . . ?
N1 C1 C6 C7 4.4(13) . . . . ?
N1 C9 C10 N2 2.6(14) . . . . ?
N2 C11 C12 C13 -179.9(11) . . . . ?
N2 C11 C16 C15 179.0(10) . . . . ?
C1 N1 C9 C8 -1.0(13) . . . . ?
C1 N1 C9 C10 176.5(8) . . . . ?
C1 C2 C3 C4 -1.9(16) . . . . ?
C1 C6 C7 C8 -3.5(15) . . . . ?
C2 C1 C6 C5 3.8(14) . . . . ?
C2 C1 C6 C7 -178.1(9) . . . . ?
C2 C3 C4 C5 2.6(18) . . . . ?
C3 C4 C5 C6 0.1(17) . . . . ?
C4 C5 C6 C1 -3.1(15) . . . . ?
C4 C5 C6 C7 178.8(10) . . . . ?
C5 C6 C7 C8 174.6(10) . . . . ?
C6 C1 C2 O1 177.1(8) . . . . ?
C6 C1 C2 C3 -1.2(14) . . . . ?
C6 C7 C8 C9 0.5(16) . . . . ?
C7 C8 C9 N1 1.9(15) . . . . ?
C7 C8 C9 C10 -175.4(10) . . . . ?
C8 C9 C10 N2 180.0(9) . . . . ?
C9 N1 C1 C2 -179.8(9) . . . . ?
C9 N1 C1 C6 -2.2(13) . . . . ?
C10 N2 C11 C12 -32.7(14) . . . . ?
C10 N2 C11 C16 152.8(9) . . . . ?
C11 N2 C10 C9 179.2(9) . . . . ?
C11 C12 C13 C14 4.8(18) . . . . ?
C12 C11 C16 C15 3.9(15) . . . . ?
C12 C13 C14 C15 -2.3(18) . . . . ?
C12 C13 C14 C17 178.9(11) . . . . ?
C13 C14 C15 C16 0.9(17) . . . . ?
C14 C15 C16 C11 -1.8(17) . . . . ?
C16 C11 C12 C13 -5.3(16) . . . . ?
C17 C14 C15 C16 179.6(11) . . . . ?
C18 C19 C20 C21 179.9(10) . . . . ?
C19 C20 C21 O3 -5.0(17) . . . . ?
C19 C20 C21 C22 174.8(11) . . . . ?
C20 C21 C22 F1' -176(2) . . . . ?
C20 C21 C22 F2' -38(2) . . . . ?
C20 C21 C22 F3' 65(2) . . . . ?
C23 C24 C25 C26 176.1(9) . . . . ?
C24 C25 C26 O5 -3.5(15) . . . . ?
C24 C25 C26 C27 176.1(10) . . . . ?
C25 C26 C27 F4' 104(2) . . . . ?
C25 C26 C27 F5' -21.1(19) . . . . ?
C25 C26 C27 F6' -134(2) . . . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1491554'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H46 F12 Gd2 N4 O10'
_chemical_formula_sum            'C56 H46 F12 Gd2 N4 O10'
_chemical_formula_weight         1477.47
_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'
Gd Gd -0.1653 3.9035 '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'

_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                   12.3847(11)
_cell_length_b                   22.1376(17)
_cell_length_c                   11.3751(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.766(2)
_cell_angle_gamma                90
_cell_volume                     2831.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10464
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28422
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6108
_reflns_number_total             6452
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
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. Restrained distances
 C24-C25 = C24A-C25
 1.5 with sigma of 0.01
 C19-F1' = C19-F2' = C19-F3' = C19A-F1'A = C19A-F2'A = C19A-F3'A
 1.35 with sigma of 0.01
 C24-F4 = C24-F5 = C24-F6 = C24A-F4A = C24A-F5A = C24A-F6A
 1.35 with sigma of 0.01
 C14-C17 = C14'-C17'
 1.5 with sigma of 0.01
 C17'-C18' = C17-C18
 1.54 with sigma of 0.01
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F1'A-F2'A \\sim F1'A-F3'A \\sim
F2'A-F3'A
 with sigma of 0.01
 N2-C11 \\sim N2-C11'
 with sigma of 0.01
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.01
3. Restrained planarity
 N2, C11', C12', C13', C14', C15', C16', C17'
 with sigma of 0.01
 N2, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(C24A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(F1'A)
\\sim Ueq, Uanis(F2'A) \\sim Ueq, Uanis(F3'A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C15) = Uanis(C15')
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(C12) = Uanis(C12')
Uanis(C11) = Uanis(C11')
Uanis(F1') = Uanis(F1'A)
Uanis(C19) = Uanis(C19A)
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F4A)=Sof(F5A)=Sof(F6A)=0.5*FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F1')=Sof(F2')=Sof(F3')=0.6*(1-FVAR(3))
 Sof(F1'A)=Sof(F2'A)=Sof(F3'A)=0.4*(1-FVAR(3))
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=
 Sof(H15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(3)
 Fixed Sof: C24(0.5) C24A(0.5) C19(0.6) C19A(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17'(H17C,H17D)
6.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C21(H21), C26(H26),
 C12(H12), C13(H13), C15(H15), C16(H16), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16')
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C11'(C12',C13',C14',C15',C16')
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Gd1 Gd 0.57974(3) 0.06663(2) 0.61325(5) 0.04266(14) Uani 1 1 d . . . . .
O1 O 0.4478(5) 0.0390(2) 0.3960(6) 0.0446(14) Uani 1 1 d . . . . .
O2 O 0.6854(5) 0.0986(3) 0.4914(7) 0.0531(16) Uani 1 1 d . . . . .
O3 O 0.7768(5) 0.0357(3) 0.7201(7) 0.0503(16) Uani 1 1 d . . . . .
O4 O 0.3882(5) 0.0750(3) 0.6130(7) 0.0562(17) Uani 1 1 d . . . . .
O5 O 0.6016(6) 0.0652(3) 0.8283(7) 0.0571(16) Uani 1 1 d . . . . .
N1 N 0.4743(6) 0.1548(3) 0.4777(8) 0.0461(18) Uani 1 1 d . . . . .
N2 N 0.6385(6) 0.1784(3) 0.7216(8) 0.0499(19) Uani 1 1 d D . . . .
C1 C 0.4037(7) 0.1437(4) 0.3518(10) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.3911(7) 0.0820(3) 0.3060(9) 0.0401(19) Uani 1 1 d . . . . .
C3 C 0.3233(7) 0.0716(5) 0.1804(10) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.3161 0.0313 0.1493 0.065 Uiso 1 1 calc R . . . .
C4 C 0.2620(9) 0.1179(5) 0.0923(11) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.2133 0.1083 0.0044 0.071 Uiso 1 1 calc R . . . .
C5 C 0.2730(9) 0.1768(5) 0.1336(12) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.2326 0.2080 0.0741 0.082 Uiso 1 1 calc R . . . .
C6 C 0.3438(9) 0.1909(4) 0.2635(11) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.3569(9) 0.2499(5) 0.3151(12) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.3159 0.2826 0.2605 0.084 Uiso 1 1 calc R . . . .
C8 C 0.4271(9) 0.2602(4) 0.4413(13) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.4359 0.3000 0.4752 0.091 Uiso 1 1 calc R . . . .
C9 C 0.4872(9) 0.2118(4) 0.5225(12) 0.060(3) Uani 1 1 d . . . . .
C10 C 0.5728(9) 0.2212(5) 0.6520(12) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.5817 0.2606 0.6881 0.077 Uiso 1 1 calc R . . . .
C20 C 0.7852(8) 0.0887(5) 0.4916(11) 0.060(3) Uani 1 1 d . . . . .
C21 C 0.8778(8) 0.0569(5) 0.5895(11) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.9511 0.0522 0.5826 0.070 Uiso 1 1 calc R . . . .
C22 C 0.8667(7) 0.0324(4) 0.6941(10) 0.050(2) Uani 1 1 d . . . . .
C23 C 0.9715(10) -0.0023(7) 0.7959(15) 0.083(4) Uani 1 1 d . . . . .
H23A H 1.0377 -0.0032 0.7701 0.124 Uiso 0.332(11) 1 calc R . P A 2
H23B H 0.9970 0.0179 0.8799 0.124 Uiso 0.332(11) 1 calc R . P A 2
H23C H 0.9467 -0.0437 0.8027 0.124 Uiso 0.332(11) 1 calc R . P A 2
C25 C 0.3492(7) 0.0831(4) 0.6966(11) 0.055(3) Uani 1 1 d D . . . .
C26 C 0.4145(9) 0.0833(4) 0.8303(12) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.3742 0.0899 0.8842 0.070 Uiso 1 1 calc R . . . .
C27 C 0.5380(9) 0.0740(4) 0.8881(11) 0.055(2) Uani 1 1 d . . . . .
C28 C 0.6031(11) 0.0764(5) 1.0330(12) 0.069(3) Uani 1 1 d . . . . .
H28A H 0.5462 0.0834 1.0708 0.104 Uiso 0.671(9) 1 calc R . P B 1
H28B H 0.6444 0.0380 1.0650 0.104 Uiso 0.671(9) 1 calc R . P B 1
H28C H 0.6612 0.1094 1.0577 0.104 Uiso 0.671(9) 1 calc R . P B 1
F1 F 1.0558(9) -0.0114(6) 0.7556(14) 0.137(6) Uani 0.668(11) 1 d D . P A 1
F2 F 0.9422(10) -0.0485(5) 0.8275(15) 0.152(8) Uani 0.668(11) 1 d D . P A 1
F3 F 1.0219(11) 0.0342(7) 0.8953(12) 0.135(6) Uani 0.668(11) 1 d D . P A 1
C24 C 0.2200(10) 0.0892(8) 0.6655(17) 0.053(4) Uani 0.5 1 d D U P B -1
F4 F 0.186(2) 0.1359(10) 0.583(2) 0.086(8) Uani 0.335(4) 1 d D U P B -1
F5 F 0.186(3) 0.1020(12) 0.760(2) 0.092(10) Uani 0.335(4) 1 d D U P B -1
F6 F 0.162(2) 0.0410(9) 0.603(2) 0.095(9) Uani 0.335(4) 1 d D U P B -1
C24A C 0.2195(10) 0.1029(7) 0.6270(15) 0.053(4) Uani 0.5 1 d D U P B -2
F4A F 0.205(2) 0.1561(7) 0.561(2) 0.066(7) Uani 0.335(4) 1 d D U P B -2
F5A F 0.170(2) 0.1138(11) 0.711(2) 0.071(7) Uani 0.335(4) 1 d D U P B -2
F6A F 0.1465(16) 0.0638(8) 0.5400(18) 0.064(5) Uani 0.335(4) 1 d D U P B -2
C11 C 0.7264(14) 0.1895(8) 0.8519(6) 0.038(2) Uani 0.686(19) 1 d D . P C 1
C12 C 0.8324(18) 0.1573(7) 0.9005(15) 0.062(3) Uani 0.686(19) 1 d G . P C 1
H12 H 0.8472 0.1279 0.8482 0.074 Uiso 0.686(19) 1 calc R . P C 1
C13 C 0.9169(13) 0.1680(8) 1.0258(17) 0.075(5) Uani 0.686(19) 1 d G . P C 1
H13 H 0.9894 0.1460 1.0591 0.090 Uiso 0.686(19) 1 calc R . P C 1
C14 C 0.8953(14) 0.2110(8) 1.1024(7) 0.068(5) Uani 0.686(19) 1 d DG . P C 1
C15 C 0.7893(17) 0.2433(8) 1.0537(14) 0.079(7) Uani 0.686(19) 1 d G . P C 1
H15 H 0.7745 0.2727 1.1061 0.095 Uiso 0.686(19) 1 calc R . P C 1
C16 C 0.7048(12) 0.2326(8) 0.9285(15) 0.075(5) Uani 0.686(19) 1 d G . P C 1
H16 H 0.6323 0.2546 0.8952 0.090 Uiso 0.686(19) 1 calc R . P C 1
C17 C 0.9876(16) 0.2225(8) 1.2384(12) 0.088(6) Uani 0.686(19) 1 d D U P C 1
H17A H 1.0474 0.1897 1.2643 0.105 Uiso 0.686(19) 1 calc R . P C 1
H17B H 0.9489 0.2222 1.2989 0.105 Uiso 0.686(19) 1 calc R . P C 1
C18 C 1.0497(18) 0.2833(8) 1.248(2) 0.092(7) Uani 0.686(19) 1 d D U P C 1
H18A H 1.0842 0.2845 1.1845 0.137 Uiso 0.686(19) 1 calc GR . P C 1
H18B H 1.1130 0.2883 1.3352 0.137 Uiso 0.686(19) 1 calc GR . P C 1
H18C H 0.9918 0.3161 1.2298 0.137 Uiso 0.686(19) 1 calc GR . P C 1
C19 C 0.813(2) 0.1199(12) 0.390(4) 0.073(7) Uani 0.6 1 d D . P A -1
F1' F 0.721(3) 0.1504(19) 0.304(7) 0.090(8) Uani 0.199(6) 1 d D U P A -1
F2' F 0.843(3) 0.0744(13) 0.331(3) 0.088(11) Uani 0.199(6) 1 d D U P A -1
F3' F 0.907(3) 0.1568(14) 0.447(4) 0.103(13) Uani 0.199(6) 1 d D U P A -1
C19A C 0.803(3) 0.098(2) 0.370(5) 0.073(7) Uani 0.4 1 d D . P A -2
F1'A F 0.736(5) 0.146(3) 0.317(12) 0.090(8) Uani 0.133(4) 1 d D U P A -2
F2'A F 0.768(5) 0.051(2) 0.285(6) 0.11(2) Uani 0.133(4) 1 d D U P A -2
F3'A F 0.918(3) 0.110(2) 0.399(5) 0.086(16) Uani 0.133(4) 1 d D U P A -2
F4' F 0.6575(18) 0.1299(8) 1.0702(19) 0.070(6) Uani 0.329(9) 1 d . . P B 2
F5' F 0.6881(16) 0.0346(8) 1.0750(16) 0.059(5) Uani 0.329(9) 1 d . . P B 2
F6' F 0.5350(17) 0.0695(10) 1.095(2) 0.076(6) Uani 0.329(9) 1 d . . P B 2
C11' C 0.728(3) 0.1980(18) 0.8451(9) 0.038(2) Uani 0.314(19) 1 d D . P C 2
C12' C 0.831(4) 0.1628(17) 0.890(4) 0.062(3) Uani 0.314(19) 1 d G . P C 2
H12' H 0.8366 0.1294 0.8410 0.074 Uiso 0.314(19) 1 calc R . P C 2
C13' C 0.925(3) 0.177(2) 1.008(4) 0.075(5) Uani 0.314(19) 1 d G . P C 2
H13' H 0.9946 0.1525 1.0391 0.090 Uiso 0.314(19) 1 calc R . P C 2
C14' C 0.916(3) 0.225(2) 1.0804(15) 0.068(5) Uani 0.314(19) 1 d DG . P C 2
C15' C 0.814(4) 0.2606(19) 1.035(3) 0.079(7) Uani 0.314(19) 1 d G . P C 2
H15' H 0.8081 0.2940 1.0845 0.095 Uiso 0.314(19) 1 calc R . P C 2
C16' C 0.720(3) 0.2469(19) 0.917(4) 0.075(5) Uani 0.314(19) 1 d G . P C 2
H16' H 0.6500 0.2709 0.8864 0.090 Uiso 0.314(19) 1 calc R . P C 2
C17' C 1.017(3) 0.2408(18) 1.208(2) 0.088(6) Uani 0.314(19) 1 d D U P C 2
H17C H 0.9940 0.2771 1.2429 0.105 Uiso 0.314(19) 1 calc R . P C 2
H17D H 1.0866 0.2521 1.1909 0.105 Uiso 0.314(19) 1 calc R . P C 2
C18' C 1.057(5) 0.192(2) 1.314(4) 0.119(19) Uani 0.314(19) 1 d D U P C 2
H18D H 1.0027 0.1912 1.3558 0.179 Uiso 0.314(19) 1 calc GR . P C 2
H18E H 1.1379 0.2014 1.3782 0.179 Uiso 0.314(19) 1 calc GR . P C 2
H18F H 1.0574 0.1526 1.2748 0.179 Uiso 0.314(19) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.8702(9) 3_656 ?
Gd1 O1 2.359(6) 3_656 ?
Gd1 O1 2.402(6) . ?
Gd1 O2 2.377(6) . ?
Gd1 O3 2.327(6) . ?
Gd1 O4 2.379(6) . ?
Gd1 O5 2.346(7) . ?
Gd1 N1 2.492(7) . ?
Gd1 N2 2.724(7) . ?
O1 Gd1 2.359(6) 3_656 ?
O1 C2 1.359(10) . ?
O2 C20 1.256(11) . ?
O3 C22 1.269(10) . ?
O4 C25 1.248(11) . ?
O5 C27 1.252(11) . ?
N1 C1 1.352(12) . ?
N1 C9 1.343(11) . ?
N2 C10 1.284(12) . ?
N2 C11 1.445(10) . ?
N2 C11' 1.445(12) . ?
C1 C2 1.446(11) . ?
C1 C6 1.424(12) . ?
C2 C3 1.340(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(16) . ?
C6 C7 1.414(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.350(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(14) . ?
C9 C10 1.425(15) . ?
C10 H10 0.9500 . ?
C20 C21 1.407(15) . ?
C20 C19 1.51(4) . ?
C20 C19A 1.51(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(14) . ?
C22 C23 1.534(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 F1 1.321(16) . ?
C23 F2 1.190(17) . ?
C23 F3 1.315(19) . ?
C25 C26 1.392(15) . ?
C25 C24 1.492(9) . ?
C25 C24A 1.527(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(14) . ?
C27 C28 1.502(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 F4' 1.34(2) . ?
C28 F5' 1.331(19) . ?
C28 F6' 1.32(2) . ?
C24 F4 1.342(10) . ?
C24 F5 1.337(10) . ?
C24 F6 1.317(10) . ?
C24A F4A 1.367(10) . ?
C24A F5A 1.354(10) . ?
C24A F6A 1.341(10) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.511(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1' 1.335(10) . ?
C19 F2' 1.347(10) . ?
C19 F3' 1.345(10) . ?
C19A F1'A 1.341(10) . ?
C19A F2'A 1.346(10) . ?
C19A F3'A 1.349(10) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C17' 1.505(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.535(10) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 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 Gd1 Gd1 35.98(16) 3_656 3_656 ?
O1 Gd1 Gd1 35.25(13) . 3_656 ?
O1 Gd1 O1 71.2(2) 3_656 . ?
O1 Gd1 O2 112.0(2) 3_656 . ?
O1 Gd1 O4 87.2(2) 3_656 . ?
O1 Gd1 N1 136.1(2) 3_656 . ?
O1 Gd1 N1 67.0(2) . . ?
O1 Gd1 N2 129.4(2) . . ?
O1 Gd1 N2 157.9(2) 3_656 . ?
O2 Gd1 Gd1 95.23(17) . 3_656 ?
O2 Gd1 O1 77.3(2) . . ?
O2 Gd1 O4 140.2(2) . . ?
O2 Gd1 N1 71.3(2) . . ?
O2 Gd1 N2 83.4(2) . . ?
O3 Gd1 Gd1 104.75(16) . 3_656 ?
O3 Gd1 O1 80.3(2) . 3_656 ?
O3 Gd1 O1 125.1(2) . . ?
O3 Gd1 O2 71.3(2) . . ?
O3 Gd1 O4 148.3(2) . . ?
O3 Gd1 O5 79.3(2) . . ?
O3 Gd1 N1 135.8(2) . . ?
O3 Gd1 N2 90.4(2) . . ?
O4 Gd1 Gd1 80.08(16) . 3_656 ?
O4 Gd1 O1 76.7(2) . . ?
O4 Gd1 N1 71.0(2) . . ?
O4 Gd1 N2 90.4(2) . . ?
O5 Gd1 Gd1 119.17(17) . 3_656 ?
O5 Gd1 O1 143.2(2) . . ?
O5 Gd1 O1 89.1(2) . 3_656 ?
O5 Gd1 O2 139.5(2) . . ?
O5 Gd1 O4 71.4(2) . . ?
O5 Gd1 N1 117.2(2) . . ?
O5 Gd1 N2 69.4(2) . . ?
N1 Gd1 Gd1 101.33(17) . 3_656 ?
N1 Gd1 N2 62.6(2) . . ?
N2 Gd1 Gd1 163.50(16) . 3_656 ?
Gd1 O1 Gd1 108.8(2) 3_656 . ?
C2 O1 Gd1 120.7(5) . . ?
C2 O1 Gd1 129.9(5) . 3_656 ?
C20 O2 Gd1 136.8(7) . . ?
C22 O3 Gd1 136.5(7) . . ?
C25 O4 Gd1 135.6(6) . . ?
C27 O5 Gd1 137.8(7) . . ?
C1 N1 Gd1 116.8(5) . . ?
C9 N1 Gd1 123.5(7) . . ?
C9 N1 C1 119.7(8) . . ?
C10 N2 Gd1 114.3(7) . . ?
C10 N2 C11 121.1(11) . . ?
C10 N2 C11' 114(2) . . ?
C11 N2 Gd1 124.3(8) . . ?
C11' N2 Gd1 131.6(18) . . ?
N1 C1 C2 118.6(8) . . ?
N1 C1 C6 121.8(8) . . ?
C6 C1 C2 119.6(9) . . ?
O1 C2 C1 116.6(8) . . ?
C3 C2 O1 125.3(8) . . ?
C3 C2 C1 118.2(8) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(9) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(11) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(10) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.4(9) . . ?
C5 C6 C7 123.8(9) . . ?
C7 C6 C1 116.8(10) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(9) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(10) . . ?
C9 C8 H8 120.1 . . ?
N1 C9 C8 121.3(11) . . ?
N1 C9 C10 116.7(9) . . ?
C8 C9 C10 121.8(9) . . ?
N2 C10 C9 122.2(9) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O2 C20 C21 124.3(10) . . ?
O2 C20 C19 117.5(14) . . ?
O2 C20 C19A 120.0(19) . . ?
C21 C20 C19 117.6(13) . . ?
C21 C20 C19A 114(2) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.9(8) . . ?
C22 C21 H21 118.6 . . ?
O3 C22 C21 126.8(9) . . ?
O3 C22 C23 113.6(10) . . ?
C21 C22 C23 119.7(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C23 C22 110.9(13) . . ?
F2 C23 C22 112.9(11) . . ?
F2 C23 F1 111.0(13) . . ?
F2 C23 F3 111.3(14) . . ?
F3 C23 C22 106.8(12) . . ?
F3 C23 F1 103.5(10) . . ?
O4 C25 C26 126.9(8) . . ?
O4 C25 C24 123.4(11) . . ?
O4 C25 C24A 107.7(10) . . ?
C26 C25 C24 109.5(10) . . ?
C26 C25 C24A 124.7(10) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(9) . . ?
C27 C26 H26 118.9 . . ?
O5 C27 C26 125.3(11) . . ?
O5 C27 C28 115.6(10) . . ?
C26 C27 C28 119.1(9) . . ?
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 . . ?
F4' C28 C27 110.2(12) . . ?
F5' C28 C27 110.4(11) . . ?
F5' C28 F4' 106.5(15) . . ?
F6' C28 C27 114.5(14) . . ?
F6' C28 F4' 106.5(16) . . ?
F6' C28 F5' 108.4(14) . . ?
F4 C24 C25 103.0(16) . . ?
F5 C24 C25 119.8(19) . . ?
F5 C24 F4 106.7(9) . . ?
F6 C24 C25 110.3(17) . . ?
F6 C24 F4 107.9(10) . . ?
F6 C24 F5 108.4(10) . . ?
F4A C24A C25 113.8(15) . . ?
F5A C24A C25 111.8(16) . . ?
F5A C24A F4A 103.8(9) . . ?
F6A C24A C25 115.8(14) . . ?
F6A C24A F4A 104.9(9) . . ?
F6A C24A F5A 105.8(9) . . ?
C12 C11 N2 120.0(15) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N2 120.0(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C17 119.7(17) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 120.3(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 109.4 . . ?
C14 C17 H17B 109.4 . . ?
C14 C17 C18 111.1(10) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1' C19 C20 113(4) . . ?
F1' C19 F2' 109.9(12) . . ?
F1' C19 F3' 110.3(12) . . ?
F2' C19 C20 104(2) . . ?
F3' C19 C20 110(3) . . ?
F3' C19 F2' 109.4(12) . . ?
F1'A C19A C20 102(6) . . ?
F1'A C19A F2'A 109.8(14) . . ?
F1'A C19A F3'A 109.5(13) . . ?
F2'A C19A C20 115(4) . . ?
F2'A C19A F3'A 109.3(13) . . ?
F3'A C19A C20 110(4) . . ?
C12' C11' N2 114(3) . . ?
C12' C11' C16' 120.0 . . ?
C16' C11' N2 126(3) . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' C17' 121(4) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' C17' 119(4) . . ?
C14' C15' H15' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C17' H17C 107.9 . . ?
C14' C17' H17D 107.9 . . ?
C14' C17' C18' 118(3) . . ?
H17C C17' H17D 107.2 . . ?
C18' C17' H17C 107.9 . . ?
C18' C17' H17D 107.9 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 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
Gd1 O1 C2 C1 -6.9(9) . . . . ?
Gd1 O1 C2 C1 163.2(5) 3_656 . . . ?
Gd1 O1 C2 C3 -15.4(12) 3_656 . . . ?
Gd1 O1 C2 C3 174.5(6) . . . . ?
Gd1 O2 C20 C21 -9.7(17) . . . . ?
Gd1 O2 C20 C19 179.0(11) . . . . ?
Gd1 O2 C20 C19A 155.6(18) . . . . ?
Gd1 O3 C22 C21 11.2(16) . . . . ?
Gd1 O3 C22 C23 -170.1(8) . . . . ?
Gd1 O4 C25 C26 -8.2(15) . . . . ?
Gd1 O4 C25 C24 177.2(10) . . . . ?
Gd1 O4 C25 C24A 162.9(8) . . . . ?
Gd1 O5 C27 C26 7.2(14) . . . . ?
Gd1 O5 C27 C28 -170.8(7) . . . . ?
Gd1 N1 C1 C2 2.1(10) . . . . ?
Gd1 N1 C1 C6 -176.7(7) . . . . ?
Gd1 N1 C9 C8 178.9(8) . . . . ?
Gd1 N1 C9 C10 4.7(13) . . . . ?
Gd1 N2 C10 C9 -7.8(13) . . . . ?
Gd1 N2 C11 C12 41.1(9) . . . . ?
Gd1 N2 C11 C16 -138.9(9) . . . . ?
Gd1 N2 C11' C12' 32(2) . . . . ?
Gd1 N2 C11' C16' -148(2) . . . . ?
O1 C2 C3 C4 177.1(8) . . . . ?
O2 C20 C21 C22 1.4(17) . . . . ?
O2 C20 C19 F1' -6(2) . . . . ?
O2 C20 C19 F2' -125(2) . . . . ?
O2 C20 C19 F3' 117.8(18) . . . . ?
O2 C20 C19A F1'A 37(2) . . . . ?
O2 C20 C19A F2'A -82(4) . . . . ?
O2 C20 C19A F3'A 154(3) . . . . ?
O3 C22 C23 F1 171.5(11) . . . . ?
O3 C22 C23 F2 46.2(17) . . . . ?
O3 C22 C23 F3 -76.5(13) . . . . ?
O4 C25 C26 C27 0.2(15) . . . . ?
O4 C25 C24 F4 -57.2(16) . . . . ?
O4 C25 C24 F5 -175.4(14) . . . . ?
O4 C25 C24 F6 57.7(17) . . . . ?
O4 C25 C24A F4A -61.8(14) . . . . ?
O4 C25 C24A F5A -179.0(11) . . . . ?
O4 C25 C24A F6A 59.8(14) . . . . ?
O5 C27 C28 F4' 77.2(15) . . . . ?
O5 C27 C28 F5' -40.2(15) . . . . ?
O5 C27 C28 F6' -162.8(13) . . . . ?
N1 C1 C2 O1 3.0(11) . . . . ?
N1 C1 C2 C3 -178.3(8) . . . . ?
N1 C1 C6 C5 179.1(9) . . . . ?
N1 C1 C6 C7 -3.1(14) . . . . ?
N1 C9 C10 N2 2.8(16) . . . . ?
N2 C11 C12 C13 -179.99(9) . . . . ?
N2 C11 C16 C15 179.99(9) . . . . ?
N2 C11' C12' C13' -179.99(9) . . . . ?
N2 C11' C16' C15' 179.99(10) . . . . ?
C1 N1 C9 C8 0.9(15) . . . . ?
C1 N1 C9 C10 -173.2(9) . . . . ?
C1 C2 C3 C4 -1.4(13) . . . . ?
C1 C6 C7 C8 2.5(17) . . . . ?
C2 C1 C6 C5 0.3(14) . . . . ?
C2 C1 C6 C7 178.2(9) . . . . ?
C2 C3 C4 C5 1.6(15) . . . . ?
C3 C4 C5 C6 -0.8(16) . . . . ?
C4 C5 C6 C1 -0.2(16) . . . . ?
C4 C5 C6 C7 -177.8(11) . . . . ?
C5 C6 C7 C8 -179.7(12) . . . . ?
C6 C1 C2 O1 -178.2(8) . . . . ?
C6 C1 C2 C3 0.5(12) . . . . ?
C6 C7 C8 C9 -0.4(19) . . . . ?
C7 C8 C9 N1 -1.4(18) . . . . ?
C7 C8 C9 C10 172.5(11) . . . . ?
C8 C9 C10 N2 -171.3(11) . . . . ?
C9 N1 C1 C2 -179.8(8) . . . . ?
C9 N1 C1 C6 1.4(13) . . . . ?
C10 N2 C11 C12 -146.1(11) . . . . ?
C10 N2 C11 C16 33.9(11) . . . . ?
C10 N2 C11' C12' -150(2) . . . . ?
C10 N2 C11' C16' 30(2) . . . . ?
C20 C21 C22 O3 -2.0(17) . . . . ?
C20 C21 C22 C23 179.3(11) . . . . ?
C21 C20 C19 F1' -177.9(17) . . . . ?
C21 C20 C19 F2' 63(2) . . . . ?
C21 C20 C19 F3' -54(2) . . . . ?
C21 C20 C19A F1'A -156(2) . . . . ?
C21 C20 C19A F2'A 85(3) . . . . ?
C21 C20 C19A F3'A -40(4) . . . . ?
C21 C22 C23 F1 -9.7(17) . . . . ?
C21 C22 C23 F2 -135.0(14) . . . . ?
C21 C22 C23 F3 102.3(13) . . . . ?
C25 C26 C27 O5 0.5(14) . . . . ?
C25 C26 C27 C28 178.4(9) . . . . ?
C26 C25 C24 F4 127.4(13) . . . . ?
C26 C25 C24 F5 9.2(17) . . . . ?
C26 C25 C24 F6 -117.8(13) . . . . ?
C26 C25 C24A F4A 109.6(13) . . . . ?
C26 C25 C24A F5A -7.6(16) . . . . ?
C26 C25 C24A F6A -128.8(12) . . . . ?
C26 C27 C28 F4' -100.9(14) . . . . ?
C26 C27 C28 F5' 141.7(12) . . . . ?
C26 C27 C28 F6' 19.1(16) . . . . ?
C24 C25 C26 C27 175.5(10) . . . . ?
C24A C25 C26 C27 -169.5(10) . . . . ?
C11 N2 C10 C9 178.7(10) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 180.0(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 107.5(18) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C17 C18 -72.5(18) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C14 C15 C16 180.0(4) . . . . ?
C19 C20 C21 C22 172.7(13) . . . . ?
C19A C20 C21 C22 -164.6(17) . . . . ?
C11' N2 C10 C9 173.8(15) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C17' -180.0(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C17' C18' -59(5) . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C15' C14' C17' C18' 122(5) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C17' C14' C15' C16' 180.0(3) . . . . ?

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

data_10
_database_code_depnum_ccdc_archive 'CCDC 1491555'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40.34 Er2 F12 N4 O10'
_chemical_formula_sum            'C56 H46 Er2 F12 N4 O10'
_chemical_formula_weight         1497.49
_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'
Er Er -0.2586 4.9576 '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'

_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                   12.2757(11)
_cell_length_b                   22.0146(18)
_cell_length_c                   11.4203(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.753(2)
_cell_angle_gamma                90
_cell_volume                     2802.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7871
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    3.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28004
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         3.324
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5708
_reflns_number_total             6362
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.440
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+10.8620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
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. Restrained distances
 C24-C25 = C24A-C25
 1.5 with sigma of 0.01
 C19-F1' = C19-F2' = C19-F3' = C19A-F1'A = C19A-F2'A = C19A-F3'A
 1.35 with sigma of 0.01
 C24-F4 = C24-F5 = C24-F6 = C24A-F4A = C24A-F5A = C24A-F6A
 1.35 with sigma of 0.01
 C14-C17 = C14'-C17'
 1.5 with sigma of 0.01
 C17'-C18' = C17-C18
 1.54 with sigma of 0.01
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F1'A-F2'A \\sim F1'A-F3'A \\sim
F2'A-F3'A
 with sigma of 0.01
 N2-C11 \\sim N2-C11'
 with sigma of 0.01
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.01
3. Restrained planarity
 N2, C11', C12', C13', C14', C15', C16', C17'
 with sigma of 0.01
 N2, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(C24A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(F1'A)
\\sim Ueq, Uanis(F2'A) \\sim Ueq, Uanis(F3'A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C15) = Uanis(C15')
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(C12) = Uanis(C12')
Uanis(C11) = Uanis(C11')
Uanis(F1') = Uanis(F1'A)
Uanis(C19) = Uanis(C19A)
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F4A)=Sof(F5A)=Sof(F6A)=0.5*FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F1'A)=Sof(F2'A)=Sof(F3'A)=0.5*(1-FVAR(3))
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=
 Sof(H15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(3)
 Fixed Sof: C24(0.5) C24A(0.5) C19(0.5) C19A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17'(H17C,H17D)
6.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C21(H21), C26(H26),
 C12(H12), C13(H13), C15(H15), C16(H16), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16')
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C11'(C12',C13',C14',C15',C16')
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Er1 Er 0.57583(2) 0.06691(2) 0.60820(3) 0.04008(9) Uani 1 1 d . . . . .
O1 O 0.4473(3) 0.03703(18) 0.3970(4) 0.0418(10) Uani 1 1 d . . . . .
O2 O 0.6781(4) 0.0962(2) 0.4859(5) 0.0509(11) Uani 1 1 d . . . . .
O3 O 0.7716(4) 0.0377(2) 0.7171(4) 0.0466(11) Uani 1 1 d . . . . .
O4 O 0.3848(4) 0.0754(2) 0.6031(5) 0.0520(12) Uani 1 1 d . . . . .
O5 O 0.5966(4) 0.0654(2) 0.8176(5) 0.0536(11) Uani 1 1 d . . . . .
N1 N 0.4742(4) 0.1539(2) 0.4753(6) 0.0457(13) Uani 1 1 d . . . . .
N2 N 0.6381(5) 0.1772(2) 0.7174(6) 0.0482(13) Uani 1 1 d D . . . .
C1 C 0.4035(5) 0.1418(3) 0.3512(7) 0.0461(16) Uani 1 1 d . . . . .
C2 C 0.3909(5) 0.0803(3) 0.3082(7) 0.0404(14) Uani 1 1 d . . . . .
C3 C 0.3227(6) 0.0692(3) 0.1798(8) 0.0544(17) Uani 1 1 d . . . . .
H3 H 0.3158 0.0287 0.1489 0.065 Uiso 1 1 calc R . . . .
C4 C 0.2629(6) 0.1157(3) 0.0929(8) 0.0568(18) Uani 1 1 d . . . . .
H4 H 0.2143 0.1059 0.0053 0.068 Uiso 1 1 calc R . . . .
C5 C 0.2734(7) 0.1747(3) 0.1322(8) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.2329 0.2057 0.0719 0.079 Uiso 1 1 calc R . . . .
C6 C 0.3437(6) 0.1895(3) 0.2613(8) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.3579(7) 0.2491(3) 0.3121(9) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.3177 0.2820 0.2572 0.090 Uiso 1 1 calc R . . . .
C8 C 0.4280(7) 0.2596(3) 0.4376(9) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.4369 0.2997 0.4710 0.092 Uiso 1 1 calc R . . . .
C9 C 0.4877(6) 0.2110(3) 0.5190(9) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.5737(6) 0.2206(3) 0.6492(8) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.5829 0.2601 0.6856 0.073 Uiso 1 1 calc R . . . .
C20 C 0.7786(6) 0.0860(4) 0.4857(8) 0.0571(18) Uani 1 1 d . . . . .
C21 C 0.8737(6) 0.0562(4) 0.5870(8) 0.0580(19) Uani 1 1 d . . . . .
H21 H 0.9483 0.0519 0.5812 0.070 Uiso 1 1 calc R . . . .
C22 C 0.8628(6) 0.0335(3) 0.6928(7) 0.0507(17) Uani 1 1 d . . . . .
C23 C 0.9686(7) 0.0010(5) 0.7964(10) 0.076(3) Uani 1 1 d . . . . .
H23A H 1.0354 -0.0005 0.7708 0.115 Uiso 0.405(8) 1 calc R . P A 2
H23B H 0.9935 0.0230 0.8781 0.115 Uiso 0.405(8) 1 calc R . P A 2
H23C H 0.9449 -0.0405 0.8069 0.115 Uiso 0.405(8) 1 calc R . P A 2
C25 C 0.3436(5) 0.0841(3) 0.6841(8) 0.0499(17) Uani 1 1 d D . . . .
C26 C 0.4092(7) 0.0835(3) 0.8199(8) 0.0554(19) Uani 1 1 d . . . . .
H26 H 0.3681 0.0899 0.8733 0.066 Uiso 1 1 calc R . . . .
C27 C 0.5319(7) 0.0740(3) 0.8765(7) 0.0521(17) Uani 1 1 d . . . . .
C28 C 0.5976(8) 0.0749(4) 1.0220(8) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.5401 0.0818 1.0596 0.101 Uiso 0.652(7) 1 calc R . P B 1
H28B H 0.6381 0.0359 1.0522 0.101 Uiso 0.652(7) 1 calc R . P B 1
H28C H 0.6572 0.1077 1.0483 0.101 Uiso 0.652(7) 1 calc R . P B 1
F1 F 1.0583(7) -0.0049(5) 0.7607(11) 0.132(5) Uani 0.595(8) 1 d D . P A 1
F2 F 0.9413(8) -0.0484(5) 0.8206(12) 0.147(6) Uani 0.595(8) 1 d D . P A 1
F3 F 1.0117(9) 0.0352(6) 0.8966(10) 0.142(5) Uani 0.595(8) 1 d D . P A 1
C24 C 0.2126(9) 0.0933(8) 0.6469(15) 0.055(3) Uani 0.5 1 d D U P B -1
F4 F 0.184(2) 0.1424(8) 0.570(2) 0.092(7) Uani 0.326(3) 1 d D U P B -1
F5 F 0.176(3) 0.1053(12) 0.739(2) 0.090(9) Uani 0.326(3) 1 d D U P B -1
F6 F 0.1536(19) 0.0471(7) 0.5798(18) 0.086(7) Uani 0.326(3) 1 d D U P B -1
C24A C 0.2137(9) 0.1052(7) 0.6148(14) 0.055(3) Uani 0.5 1 d D U P B -2
F4A F 0.205(2) 0.1604(6) 0.556(2) 0.067(6) Uani 0.326(3) 1 d D U P B -2
F5A F 0.162(2) 0.1158(11) 0.6972(19) 0.073(6) Uani 0.326(3) 1 d D U P B -2
F6A F 0.1387(15) 0.0693(6) 0.5235(15) 0.063(5) Uani 0.326(3) 1 d D U P B -2
C11 C 0.7243(16) 0.1889(9) 0.8482(5) 0.0462(18) Uani 0.633(14) 1 d D . P C 1
C12 C 0.830(2) 0.1551(8) 0.8990(16) 0.068(3) Uani 0.633(14) 1 d G . P C 1
H12 H 0.8440 0.1248 0.8480 0.082 Uiso 0.633(14) 1 calc R . P C 1
C13 C 0.9137(15) 0.1657(8) 1.0244(18) 0.079(5) Uani 0.633(14) 1 d G . P C 1
H13 H 0.9856 0.1425 1.0591 0.094 Uiso 0.633(14) 1 calc R . P C 1
C14 C 0.8925(14) 0.2100(9) 1.0990(6) 0.068(4) Uani 0.633(14) 1 d DG . P C 1
C15 C 0.7873(17) 0.2439(9) 1.0482(15) 0.080(6) Uani 0.633(14) 1 d G . P C 1
H15 H 0.7728 0.2742 1.0991 0.096 Uiso 0.633(14) 1 calc R . P C 1
C16 C 0.7032(12) 0.2333(10) 0.9228(16) 0.079(4) Uani 0.633(14) 1 d G . P C 1
H16 H 0.6313 0.2564 0.8881 0.094 Uiso 0.633(14) 1 calc R . P C 1
C17 C 0.9852(14) 0.2212(7) 1.2361(11) 0.088(4) Uani 0.633(14) 1 d D U P C 1
H17A H 1.0455 0.1882 1.2627 0.105 Uiso 0.633(14) 1 calc R . P C 1
H17B H 0.9455 0.2214 1.2958 0.105 Uiso 0.633(14) 1 calc R . P C 1
C18 C 1.0472(14) 0.2823(6) 1.2434(16) 0.094(6) Uani 0.633(14) 1 d D U P C 1
H18A H 1.0796 0.2835 1.1782 0.141 Uiso 0.633(14) 1 calc GR . P C 1
H18B H 1.1127 0.2872 1.3293 0.141 Uiso 0.633(14) 1 calc GR . P C 1
H18C H 0.9890 0.3152 1.2273 0.141 Uiso 0.633(14) 1 calc GR . P C 1
C19 C 0.8052(18) 0.1157(11) 0.378(3) 0.081(6) Uani 0.5 1 d D . P A -1
F1' F 0.714(2) 0.1452(16) 0.289(5) 0.086(7) Uani 0.202(4) 1 d D U P A -1
F2' F 0.835(2) 0.0673(11) 0.326(3) 0.092(9) Uani 0.202(4) 1 d D U P A -1
F3' F 0.901(2) 0.1523(12) 0.432(3) 0.106(10) Uani 0.202(4) 1 d D U P A -1
C19A C 0.7984(18) 0.0946(12) 0.368(3) 0.081(6) Uani 0.5 1 d D . P A -2
F1'A F 0.729(3) 0.1423(14) 0.315(6) 0.086(7) Uani 0.202(4) 1 d D U P A -2
F2'A F 0.763(2) 0.0462(11) 0.290(3) 0.098(10) Uani 0.202(4) 1 d D U P A -2
F3'A F 0.9133(18) 0.1075(13) 0.393(3) 0.094(9) Uani 0.202(4) 1 d D U P A -2
F4' F 0.6552(12) 0.1290(5) 1.0577(12) 0.068(4) Uani 0.348(7) 1 d . . P B 2
F5' F 0.6813(11) 0.0330(5) 1.0618(11) 0.059(3) Uani 0.348(7) 1 d . . P B 2
F6' F 0.5274(12) 0.0684(7) 1.0787(12) 0.068(4) Uani 0.348(7) 1 d . . P B 2
C11' C 0.729(3) 0.1959(17) 0.8407(7) 0.0462(18) Uani 0.367(14) 1 d D . P C 2
C12' C 0.833(4) 0.1615(15) 0.890(3) 0.068(3) Uani 0.367(14) 1 d G . P C 2
H12' H 0.8419 0.1278 0.8422 0.082 Uiso 0.367(14) 1 calc R . P C 2
C13' C 0.925(3) 0.1764(16) 1.008(3) 0.079(5) Uani 0.367(14) 1 d G . P C 2
H13' H 0.9969 0.1529 1.0414 0.094 Uiso 0.367(14) 1 calc R . P C 2
C14' C 0.913(2) 0.2257(16) 1.0773(11) 0.068(4) Uani 0.367(14) 1 d DG . P C 2
C15' C 0.808(3) 0.2601(16) 1.028(3) 0.080(6) Uani 0.367(14) 1 d G . P C 2
H15' H 0.7999 0.2938 1.0758 0.096 Uiso 0.367(14) 1 calc R . P C 2
C16' C 0.716(2) 0.2452(18) 0.910(3) 0.079(4) Uani 0.367(14) 1 d G . P C 2
H16' H 0.6449 0.2687 0.8767 0.094 Uiso 0.367(14) 1 calc R . P C 2
C17' C 1.012(2) 0.2427(12) 1.2057(15) 0.088(4) Uani 0.367(14) 1 d D U P C 2
H17C H 0.9870 0.2797 1.2372 0.105 Uiso 0.367(14) 1 calc R . P C 2
H17D H 1.0839 0.2533 1.1916 0.105 Uiso 0.367(14) 1 calc R . P C 2
C18' C 1.048(4) 0.1947(18) 1.312(4) 0.19(2) Uani 0.367(14) 1 d D U P C 2
H18D H 0.9816 0.1882 1.3370 0.280 Uiso 0.367(14) 1 calc GR . P C 2
H18E H 1.1188 0.2087 1.3870 0.280 Uiso 0.367(14) 1 calc GR . P C 2
H18F H 1.0666 0.1565 1.2802 0.280 Uiso 0.367(14) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.7946(6) 3_656 ?
Er1 O1 2.303(4) 3_656 ?
Er1 O1 2.356(4) . ?
Er1 O2 2.326(5) . ?
Er1 O3 2.287(4) . ?
Er1 O4 2.329(4) . ?
Er1 O5 2.297(5) . ?
Er1 N1 2.437(5) . ?
Er1 N2 2.690(5) . ?
O1 Er1 2.303(4) 3_656 ?
O1 C2 1.352(7) . ?
O2 C20 1.255(8) . ?
O3 C22 1.265(7) . ?
O4 C25 1.241(8) . ?
O5 C27 1.251(8) . ?
N1 C1 1.343(9) . ?
N1 C9 1.338(8) . ?
N2 C10 1.277(9) . ?
N2 C11 1.447(7) . ?
N2 C11' 1.442(9) . ?
C1 C2 1.427(8) . ?
C1 C6 1.437(9) . ?
C2 C3 1.372(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(11) . ?
C6 C7 1.415(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.347(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(10) . ?
C9 C10 1.434(11) . ?
C10 H10 0.9500 . ?
C20 C21 1.415(11) . ?
C20 C19 1.54(3) . ?
C20 C19A 1.48(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(10) . ?
C22 C23 1.519(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 F1 1.331(12) . ?
C23 F2 1.204(13) . ?
C23 F3 1.285(14) . ?
C25 C26 1.417(10) . ?
C25 C24 1.495(9) . ?
C25 C24A 1.526(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(10) . ?
C27 C28 1.512(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 F4' 1.358(14) . ?
C28 F5' 1.313(13) . ?
C28 F6' 1.284(13) . ?
C24 F4 1.342(10) . ?
C24 F5 1.335(9) . ?
C24 F6 1.297(9) . ?
C24A F4A 1.370(9) . ?
C24A F5A 1.353(9) . ?
C24A F6A 1.325(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.522(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1' 1.327(10) . ?
C19 F2' 1.347(10) . ?
C19 F3' 1.343(10) . ?
C19A F1'A 1.326(10) . ?
C19A F2'A 1.338(10) . ?
C19A F3'A 1.346(10) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C17' 1.508(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.528(10) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 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 Er1 Er1 35.93(11) 3_656 3_656 ?
O1 Er1 Er1 35.01(10) . 3_656 ?
O1 Er1 O1 70.94(17) 3_656 . ?
O1 Er1 O2 110.58(16) 3_656 . ?
O1 Er1 O4 88.12(15) 3_656 . ?
O1 Er1 N1 137.62(16) 3_656 . ?
O1 Er1 N1 68.48(16) . . ?
O1 Er1 N2 131.69(15) . . ?
O1 Er1 N2 156.44(16) 3_656 . ?
O2 Er1 Er1 93.73(12) . 3_656 ?
O2 Er1 O1 76.17(15) . . ?
O2 Er1 O4 138.90(17) . . ?
O2 Er1 N1 70.90(17) . . ?
O2 Er1 N2 84.74(16) . . ?
O3 Er1 Er1 104.67(11) . 3_656 ?
O3 Er1 O1 79.93(15) . 3_656 ?
O3 Er1 O1 125.37(15) . . ?
O3 Er1 O2 72.33(16) . . ?
O3 Er1 O4 148.62(17) . . ?
O3 Er1 O5 78.24(16) . . ?
O3 Er1 N1 134.99(17) . . ?
O3 Er1 N2 88.38(16) . . ?
O4 Er1 Er1 80.33(11) . 3_656 ?
O4 Er1 O1 76.20(15) . . ?
O4 Er1 N1 70.93(17) . . ?
O4 Er1 N2 91.51(15) . . ?
O5 Er1 Er1 118.52(12) . 3_656 ?
O5 Er1 O1 142.82(15) . . ?
O5 Er1 O1 88.37(16) . 3_656 ?
O5 Er1 O2 140.96(17) . . ?
O5 Er1 O4 72.47(17) . . ?
O5 Er1 N1 117.66(18) . . ?
O5 Er1 N2 69.14(17) . . ?
N1 Er1 Er1 102.75(13) . 3_656 ?
N1 Er1 N2 63.37(17) . . ?
N2 Er1 Er1 165.77(12) . 3_656 ?
Er1 O1 Er1 109.05(17) 3_656 . ?
C2 O1 Er1 119.0(4) . . ?
C2 O1 Er1 131.4(4) . 3_656 ?
C20 O2 Er1 136.8(5) . . ?
C22 O3 Er1 136.6(5) . . ?
C25 O4 Er1 135.6(4) . . ?
C27 O5 Er1 137.6(5) . . ?
C1 N1 Er1 116.0(4) . . ?
C9 N1 Er1 123.7(5) . . ?
C9 N1 C1 120.3(6) . . ?
C10 N2 Er1 114.2(5) . . ?
C10 N2 C11 119.6(11) . . ?
C10 N2 C11' 114.2(18) . . ?
C11 N2 Er1 125.7(9) . . ?
C11' N2 Er1 131.6(17) . . ?
N1 C1 C2 118.7(6) . . ?
N1 C1 C6 121.4(6) . . ?
C2 C1 C6 119.9(7) . . ?
O1 C2 C1 117.5(6) . . ?
O1 C2 C3 124.7(6) . . ?
C3 C2 C1 117.8(6) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.2(7) . . ?
C5 C6 C7 124.3(7) . . ?
C7 C6 C1 116.5(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
N1 C9 C8 121.3(8) . . ?
N1 C9 C10 116.6(6) . . ?
C8 C9 C10 121.9(7) . . ?
N2 C10 C9 121.4(7) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O2 C20 C21 123.9(7) . . ?
O2 C20 C19 117.5(11) . . ?
O2 C20 C19A 121.0(11) . . ?
C21 C20 C19 118.0(10) . . ?
C21 C20 C19A 114.2(11) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.7(6) . . ?
C22 C21 H21 118.7 . . ?
O3 C22 C21 126.2(7) . . ?
O3 C22 C23 114.2(7) . . ?
C21 C22 C23 119.5(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C23 C22 110.8(9) . . ?
F2 C23 C22 112.0(8) . . ?
F2 C23 F1 109.1(9) . . ?
F2 C23 F3 112.0(10) . . ?
F3 C23 C22 108.5(9) . . ?
F3 C23 F1 104.2(8) . . ?
O4 C25 C26 126.3(6) . . ?
O4 C25 C24 122.3(9) . . ?
O4 C25 C24A 108.9(8) . . ?
C26 C25 C24 111.3(8) . . ?
C26 C25 C24A 124.2(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(6) . . ?
C27 C26 H26 119.3 . . ?
O5 C27 C26 125.7(7) . . ?
O5 C27 C28 115.2(7) . . ?
C26 C27 C28 119.1(7) . . ?
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 . . ?
F4' C28 C27 108.2(8) . . ?
F5' C28 C27 110.5(8) . . ?
F5' C28 F4' 106.2(11) . . ?
F6' C28 C27 113.0(9) . . ?
F6' C28 F4' 108.7(11) . . ?
F6' C28 F5' 109.9(10) . . ?
F4 C24 C25 104.5(15) . . ?
F5 C24 C25 118.8(18) . . ?
F5 C24 F4 106.0(9) . . ?
F6 C24 C25 109.3(14) . . ?
F6 C24 F4 108.5(9) . . ?
F6 C24 F5 109.2(9) . . ?
F4A C24A C25 112.1(14) . . ?
F5A C24A C25 112.4(16) . . ?
F5A C24A F4A 102.9(8) . . ?
F6A C24A C25 117.2(13) . . ?
F6A C24A F4A 104.9(8) . . ?
F6A C24A F5A 106.1(8) . . ?
C12 C11 N2 119.0(18) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N2 121.0(18) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C17 119.6(17) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 120.4(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
C14 C17 C18 109.8(9) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1' C19 C20 115(3) . . ?
F1' C19 F2' 110.1(11) . . ?
F1' C19 F3' 110.6(11) . . ?
F2' C19 C20 102(2) . . ?
F3' C19 C20 109(2) . . ?
F3' C19 F2' 109.2(11) . . ?
F1'A C19A C20 101(3) . . ?
F1'A C19A F2'A 111.2(11) . . ?
F1'A C19A F3'A 110.3(11) . . ?
F2'A C19A C20 112(2) . . ?
F2'A C19A F3'A 109.7(11) . . ?
F3'A C19A C20 113(2) . . ?
C12' C11' N2 116(3) . . ?
C12' C11' C16' 120.0 . . ?
C16' C11' N2 124(3) . . ?
C11' C12' H12' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' C17' 121(3) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' C17' 119(3) . . ?
C14' C15' H15' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C17' H17C 108.1 . . ?
C14' C17' H17D 108.1 . . ?
C14' C17' C18' 117(2) . . ?
H17C C17' H17D 107.3 . . ?
C18' C17' H17C 108.1 . . ?
C18' C17' H17D 108.2 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.4 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 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
Er1 O1 C2 C1 -6.1(7) . . . . ?
Er1 O1 C2 C1 164.3(4) 3_656 . . . ?
Er1 O1 C2 C3 -15.8(9) 3_656 . . . ?
Er1 O1 C2 C3 173.8(5) . . . . ?
Er1 O2 C20 C21 -10.7(12) . . . . ?
Er1 O2 C20 C19 178.2(10) . . . . ?
Er1 O2 C20 C19A 157.8(11) . . . . ?
Er1 O3 C22 C21 11.3(11) . . . . ?
Er1 O3 C22 C23 -170.4(6) . . . . ?
Er1 O4 C25 C26 -9.7(11) . . . . ?
Er1 O4 C25 C24 173.9(8) . . . . ?
Er1 O4 C25 C24A 161.7(7) . . . . ?
Er1 O5 C27 C26 6.2(11) . . . . ?
Er1 O5 C27 C28 -172.4(5) . . . . ?
Er1 N1 C1 C2 1.6(8) . . . . ?
Er1 N1 C1 C6 -176.6(5) . . . . ?
Er1 N1 C9 C8 179.2(6) . . . . ?
Er1 N1 C9 C10 4.4(9) . . . . ?
Er1 N2 C10 C9 -8.2(9) . . . . ?
Er1 N2 C11 C12 40.6(9) . . . . ?
Er1 N2 C11 C16 -139.4(9) . . . . ?
Er1 N2 C11' C12' 32.7(18) . . . . ?
Er1 N2 C11' C16' -147.3(18) . . . . ?
O1 C2 C3 C4 177.8(6) . . . . ?
O2 C20 C21 C22 2.7(12) . . . . ?
O2 C20 C19 F1' -5.5(17) . . . . ?
O2 C20 C19 F2' -124.8(14) . . . . ?
O2 C20 C19 F3' 119.7(14) . . . . ?
O2 C20 C19A F1'A 35.4(15) . . . . ?
O2 C20 C19A F2'A -82.9(18) . . . . ?
O2 C20 C19A F3'A 153.1(16) . . . . ?
O3 C22 C23 F1 176.3(8) . . . . ?
O3 C22 C23 F2 54.2(12) . . . . ?
O3 C22 C23 F3 -69.9(10) . . . . ?
O4 C25 C26 C27 1.4(11) . . . . ?
O4 C25 C24 F4 -59.1(14) . . . . ?
O4 C25 C24 F5 -176.9(12) . . . . ?
O4 C25 C24 F6 56.9(14) . . . . ?
O4 C25 C24A F4A -64.6(12) . . . . ?
O4 C25 C24A F5A -179.9(10) . . . . ?
O4 C25 C24A F6A 56.9(13) . . . . ?
O5 C27 C28 F4' 76.0(10) . . . . ?
O5 C27 C28 F5' -40.0(11) . . . . ?
O5 C27 C28 F6' -163.6(9) . . . . ?
N1 C1 C2 O1 2.8(9) . . . . ?
N1 C1 C2 C3 -177.1(6) . . . . ?
N1 C1 C6 C5 178.4(7) . . . . ?
N1 C1 C6 C7 -3.5(11) . . . . ?
N1 C9 C10 N2 3.4(11) . . . . ?
N2 C11 C12 C13 180.00(9) . . . . ?
N2 C11 C16 C15 180.00(9) . . . . ?
N2 C11' C12' C13' -179.98(9) . . . . ?
N2 C11' C16' C15' 179.98(10) . . . . ?
C1 N1 C9 C8 0.7(11) . . . . ?
C1 N1 C9 C10 -174.1(7) . . . . ?
C1 C2 C3 C4 -2.3(10) . . . . ?
C1 C6 C7 C8 2.4(13) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
C2 C1 C6 C7 178.3(7) . . . . ?
C2 C3 C4 C5 2.1(11) . . . . ?
C3 C4 C5 C6 -0.6(12) . . . . ?
C4 C5 C6 C1 -0.5(12) . . . . ?
C4 C5 C6 C7 -178.4(8) . . . . ?
C5 C6 C7 C8 -179.6(9) . . . . ?
C6 C1 C2 O1 -178.9(6) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
C6 C7 C8 C9 0.1(15) . . . . ?
C7 C8 C9 N1 -1.8(14) . . . . ?
C7 C8 C9 C10 172.7(9) . . . . ?
C8 C9 C10 N2 -171.4(8) . . . . ?
C9 N1 C1 C2 -179.8(6) . . . . ?
C9 N1 C1 C6 2.0(10) . . . . ?
C10 N2 C11 C12 -148.2(10) . . . . ?
C10 N2 C11 C16 31.8(10) . . . . ?
C10 N2 C11' C12' -149.3(16) . . . . ?
C10 N2 C11' C16' 30.7(16) . . . . ?
C20 C21 C22 O3 -2.9(12) . . . . ?
C20 C21 C22 C23 178.9(8) . . . . ?
C21 C20 C19 F1' -177.1(13) . . . . ?
C21 C20 C19 F2' 63.6(17) . . . . ?
C21 C20 C19 F3' -51.9(17) . . . . ?
C21 C20 C19A F1'A -155.0(13) . . . . ?
C21 C20 C19A F2'A 86.7(17) . . . . ?
C21 C20 C19A F3'A -37(2) . . . . ?
C21 C22 C23 F1 -5.3(12) . . . . ?
C21 C22 C23 F2 -127.4(10) . . . . ?
C21 C22 C23 F3 108.5(10) . . . . ?
C25 C26 C27 O5 0.4(11) . . . . ?
C25 C26 C27 C28 178.9(6) . . . . ?
C26 C25 C24 F4 124.0(11) . . . . ?
C26 C25 C24 F5 6.2(15) . . . . ?
C26 C25 C24 F6 -120.1(11) . . . . ?
C26 C25 C24A F4A 107.1(11) . . . . ?
C26 C25 C24A F5A -8.2(14) . . . . ?
C26 C25 C24A F6A -131.5(11) . . . . ?
C26 C27 C28 F4' -102.7(10) . . . . ?
C26 C27 C28 F5' 141.3(9) . . . . ?
C26 C27 C28 F6' 17.8(12) . . . . ?
C24 C25 C26 C27 178.2(9) . . . . ?
C24A C25 C26 C27 -168.7(9) . . . . ?
C11 N2 C10 C9 179.6(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 -180.0(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 109.1(15) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C17 C18 -70.9(15) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C14 C15 C16 180.0(3) . . . . ?
C19 C20 C21 C22 173.7(11) . . . . ?
C19A C20 C21 C22 -166.5(11) . . . . ?
C11' N2 C10 C9 173.4(13) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C17' -179.9(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C17' C18' -60(3) . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C15' C14' C17' C18' 120(3) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C17' C14' C15' C16' 179.9(4) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1481072'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 F12 Ho2 N4 O10'
_chemical_formula_sum            'C54 H42 F12 Ho2 N4 O10'
_chemical_formula_weight         1464.77
_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'
Ho Ho -0.2175 4.6783 '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'

_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                   11.174(3)
_cell_length_b                   11.8895(13)
_cell_length_c                   12.008(3)
_cell_angle_alpha                62.77(2)
_cell_angle_beta                 87.11(3)
_cell_angle_gamma                74.71(3)
_cell_volume                     1363.7(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4402
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17056
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             6128
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.721
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+3.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-F1 = C18-F2 = C18-F3 = C22-F1' = C22-F2' = C22-F3'
 1.36 with sigma of 0.01
 C23-F4 = C23-F5 = C23-F6 = C27-F4' = C27-F5' = C27-F6'
 1.36 with sigma of 0.01
3. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(F4')=Sof(F5')=Sof(F6')=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
4.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C25(H25)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ho1 Ho 0.86192(3) 0.46787(3) 0.09798(3) 0.04089(13) Uani 1 1 d . . . . .
F1 F 0.7180(10) 0.2528(17) -0.1465(17) 0.129(7) Uani 0.507(11) 1 d D . P A 1
F2 F 0.9096(13) 0.1622(11) -0.1479(10) 0.095(5) Uani 0.507(11) 1 d D . P A 1
F3 F 0.846(2) 0.3819(13) -0.2342(11) 0.140(8) Uani 0.507(11) 1 d D . P A 1
F1' F 0.985(2) 0.0076(12) 0.4052(10) 0.134(8) Uani 0.493(11) 1 d D . P A 2
F2' F 0.954(2) -0.0826(10) 0.2869(17) 0.152(9) Uani 0.493(11) 1 d D . P A 2
F3' F 1.1117(13) -0.023(2) 0.2777(19) 0.173(11) Uani 0.493(11) 1 d D . P A 2
F4 F 0.8144(7) 0.9343(6) 0.0061(7) 0.082(2) Uani 0.791(9) 1 d D . P B 1
F5 F 0.6323(6) 0.9025(7) 0.0385(7) 0.083(2) Uani 0.791(9) 1 d D . P B 1
F6 F 0.7276(8) 0.9247(6) 0.1749(7) 0.081(2) Uani 0.791(9) 1 d D . P B 1
F4' F 0.7624(19) 0.398(2) 0.5362(19) 0.066(7) Uani 0.209(9) 1 d D . P B 2
F5' F 0.870(2) 0.531(2) 0.539(2) 0.072(7) Uani 0.209(9) 1 d D . P B 2
F6' F 0.9691(18) 0.356(2) 0.534(2) 0.077(8) Uani 0.209(9) 1 d D . P B 2
O1 O 0.9230(4) 0.5853(5) -0.1050(4) 0.0455(10) Uani 1 1 d . . . . .
O2 O 0.8109(5) 0.3782(5) -0.0262(6) 0.0571(13) Uani 1 1 d . . . . .
O3 O 0.9096(5) 0.2402(5) 0.2183(5) 0.0547(12) Uani 1 1 d . . . . .
O4 O 0.8336(5) 0.6767(5) 0.0831(5) 0.0478(11) Uani 1 1 d . . . . .
O5 O 0.8795(5) 0.4444(5) 0.2991(5) 0.0501(11) Uani 1 1 d . . . . .
N1 N 0.6826(5) 0.6210(5) -0.0498(6) 0.0450(12) Uani 1 1 d . . . . .
N2 N 0.6385(6) 0.4702(6) 0.1901(6) 0.0482(13) Uani 1 1 d . . . . .
C1 C 0.7077(6) 0.6912(6) -0.1722(7) 0.0454(14) Uani 1 1 d . . . . .
C2 C 0.8349(6) 0.6689(7) -0.1997(7) 0.0465(15) Uani 1 1 d . . . . .
C3 C 0.8595(7) 0.7361(7) -0.3257(7) 0.0499(16) Uani 1 1 d . . . . .
H3 H 0.9431 0.7253 -0.3476 0.060 Uiso 1 1 calc R . . . .
C4 C 0.7625(8) 0.8187(8) -0.4192(8) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.7820 0.8593 -0.5041 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6403(8) 0.8436(8) -0.3931(8) 0.0592(19) Uani 1 1 d . . . . .
H5 H 0.5767 0.9015 -0.4588 0.071 Uiso 1 1 calc R . . . .
C6 C 0.6100(7) 0.7819(7) -0.2674(8) 0.0522(17) Uani 1 1 d . . . . .
C7 C 0.4886(8) 0.8024(8) -0.2296(9) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.4218 0.8662 -0.2891 0.074 Uiso 1 1 calc R . . . .
C8 C 0.4660(7) 0.7304(8) -0.1068(9) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.3837 0.7427 -0.0813 0.072 Uiso 1 1 calc R . . . .
C9 C 0.5671(7) 0.6380(7) -0.0190(8) 0.0511(16) Uani 1 1 d . . . . .
C10 C 0.5482(6) 0.5527(7) 0.1110(8) 0.0531(17) Uani 1 1 d . . . . .
H10 H 0.4659 0.5594 0.1368 0.064 Uiso 1 1 calc R . . . .
C11 C 0.6143(7) 0.3921(8) 0.3186(8) 0.0548(17) Uani 1 1 d . . . . .
C12 C 0.5107(8) 0.4381(9) 0.3723(9) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.4554 0.5230 0.3257 0.076 Uiso 1 1 calc R . . . .
C13 C 0.4909(9) 0.3584(10) 0.4931(9) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.4214 0.3897 0.5301 0.082 Uiso 1 1 calc R . . . .
C14 C 0.5686(9) 0.2339(9) 0.5631(9) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.6695(8) 0.1897(8) 0.5101(8) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.7236 0.1041 0.5571 0.074 Uiso 1 1 calc R . . . .
C16 C 0.6941(7) 0.2696(8) 0.3869(8) 0.0591(19) Uani 1 1 d . . . . .
H16 H 0.7651 0.2391 0.3512 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5464(11) 0.1442(11) 0.7013(10) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.5263 0.1961 0.7472 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.6218 0.0722 0.7420 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.4770 0.1080 0.7015 0.117 Uiso 1 1 calc GR . . . .
C18 C 0.8326(9) 0.2680(8) -0.1479(9) 0.075(3) Uani 1 1 d D . . . .
H18A H 0.8684 0.1792 -0.1384 0.112 Uiso 0.493(11) 1 calc R . P A 2
H18B H 0.7431 0.2955 -0.1719 0.112 Uiso 0.493(11) 1 calc R . P A 2
H18C H 0.8730 0.3290 -0.2133 0.112 Uiso 0.493(11) 1 calc R . P A 2
C19 C 0.8533(7) 0.2687(8) -0.0248(9) 0.0564(19) Uani 1 1 d . . . . .
C20 C 0.9117(8) 0.1520(8) 0.0767(8) 0.0581(19) Uani 1 1 d . . . . .
H20 H 0.9386 0.0745 0.0668 0.070 Uiso 1 1 calc R . . . .
C21 C 0.9320(8) 0.1447(8) 0.1918(9) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.9902(12) 0.0120(9) 0.2962(10) 0.091(3) Uani 1 1 d D . . . .
H22A H 1.0033 -0.0536 0.2657 0.137 Uiso 0.507(11) 1 calc R . P A 1
H22B H 1.0704 0.0107 0.3269 0.137 Uiso 0.507(11) 1 calc R . P A 1
H22C H 0.9352 -0.0086 0.3649 0.137 Uiso 0.507(11) 1 calc R . P A 1
C23 C 0.7466(7) 0.8707(8) 0.0955(7) 0.066(2) Uani 1 1 d D . . . .
H23A H 0.7242 0.9003 0.1595 0.098 Uiso 0.209(9) 1 calc R . P B 2
H23B H 0.8078 0.9136 0.0442 0.098 Uiso 0.209(9) 1 calc R . P B 2
H23C H 0.6720 0.8935 0.0417 0.098 Uiso 0.209(9) 1 calc R . P B 2
C24 C 0.8020(7) 0.7235(7) 0.1588(8) 0.0504(16) Uani 1 1 d . . . . .
C25 C 0.8081(8) 0.6543(8) 0.2890(8) 0.0570(18) Uani 1 1 d . . . . .
H25 H 0.7829 0.7016 0.3358 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8500(7) 0.5174(8) 0.3531(7) 0.0529(17) Uani 1 1 d . . . . .
C27 C 0.8587(9) 0.4493(9) 0.4919(8) 0.067(2) Uani 1 1 d D . . . .
H27A H 0.8341 0.5144 0.5232 0.101 Uiso 0.791(9) 1 calc R . P B 1
H27B H 0.8032 0.3916 0.5206 0.101 Uiso 0.791(9) 1 calc R . P B 1
H27C H 0.9446 0.3967 0.5239 0.101 Uiso 0.791(9) 1 calc R . P B 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
Ho1 Ho1 3.8091(15) 2_765 ?
Ho1 O1 2.314(5) 2_765 ?
Ho1 O1 2.361(5) . ?
Ho1 O2 2.356(5) . ?
Ho1 O3 2.331(5) . ?
Ho1 O4 2.342(5) . ?
Ho1 O5 2.313(5) . ?
Ho1 N1 2.441(6) . ?
Ho1 N2 2.678(6) . ?
F1 C18 1.338(9) . ?
F2 C18 1.323(8) . ?
F3 C18 1.319(9) . ?
F1' C22 1.284(9) . ?
F2' C22 1.343(9) . ?
F3' C22 1.350(9) . ?
F4 C23 1.332(7) . ?
F5 C23 1.356(8) . ?
F6 C23 1.355(7) . ?
F4' C27 1.342(10) . ?
F5' C27 1.364(10) . ?
F6' C27 1.357(10) . ?
O1 Ho1 2.314(5) 2_765 ?
O1 C2 1.346(8) . ?
O2 C19 1.255(9) . ?
O3 C21 1.275(10) . ?
O4 C24 1.259(9) . ?
O5 C26 1.274(9) . ?
N1 C1 1.376(9) . ?
N1 C9 1.314(9) . ?
N2 C10 1.267(10) . ?
N2 C11 1.447(10) . ?
C1 C2 1.427(10) . ?
C1 C6 1.428(10) . ?
C2 C3 1.403(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(12) . ?
C6 C7 1.403(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(11) . ?
C9 C10 1.463(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(10) . ?
C11 C16 1.373(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(13) . ?
C14 C15 1.369(12) . ?
C14 C17 1.559(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(12) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.512(13) . ?
C19 C20 1.375(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(13) . ?
C21 C22 1.488(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.511(10) . ?
C24 C25 1.389(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(12) . ?
C26 C27 1.477(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 Ho1 Ho1 35.85(12) 2_765 2_765 ?
O1 Ho1 Ho1 35.02(11) . 2_765 ?
O1 Ho1 O1 70.87(19) 2_765 . ?
O1 Ho1 O2 102.65(18) 2_765 . ?
O1 Ho1 O3 79.71(19) 2_765 . ?
O1 Ho1 O4 96.31(18) 2_765 . ?
O1 Ho1 N1 139.10(19) 2_765 . ?
O1 Ho1 N1 68.52(18) . . ?
O1 Ho1 N2 132.30(18) . . ?
O1 Ho1 N2 156.60(19) 2_765 . ?
O2 Ho1 Ho1 87.34(15) . 2_765 ?
O2 Ho1 O1 73.17(19) . . ?
O2 Ho1 N1 70.05(18) . . ?
O2 Ho1 N2 89.7(2) . . ?
O3 Ho1 Ho1 105.27(14) . 2_765 ?
O3 Ho1 O1 126.86(17) . . ?
O3 Ho1 O2 71.47(19) . . ?
O3 Ho1 O4 150.21(19) . . ?
O3 Ho1 N1 130.1(2) . . ?
O3 Ho1 N2 85.62(19) . . ?
O4 Ho1 Ho1 86.33(12) . 2_765 ?
O4 Ho1 O1 77.82(17) . . ?
O4 Ho1 O2 137.46(18) . . ?
O4 Ho1 N1 70.69(18) . . ?
O4 Ho1 N2 87.41(17) . . ?
O5 Ho1 Ho1 116.87(13) . 2_765 ?
O5 Ho1 O1 87.59(17) . 2_765 ?
O5 Ho1 O1 140.38(18) . . ?
O5 Ho1 O2 145.7(2) . . ?
O5 Ho1 O3 78.50(19) . . ?
O5 Ho1 O4 71.82(18) . . ?
O5 Ho1 N1 121.72(19) . . ?
O5 Ho1 N2 71.58(19) . . ?
N1 Ho1 Ho1 103.42(15) . 2_765 ?
N1 Ho1 N2 63.8(2) . . ?
N2 Ho1 Ho1 167.07(14) . 2_765 ?
Ho1 O1 Ho1 109.13(19) 2_765 . ?
C2 O1 Ho1 131.6(4) . 2_765 ?
C2 O1 Ho1 119.2(4) . . ?
C19 O2 Ho1 132.6(6) . . ?
C21 O3 Ho1 133.9(5) . . ?
C24 O4 Ho1 133.4(5) . . ?
C26 O5 Ho1 137.4(5) . . ?
C1 N1 Ho1 116.2(4) . . ?
C9 N1 Ho1 124.0(5) . . ?
C9 N1 C1 119.8(6) . . ?
C10 N2 Ho1 114.2(5) . . ?
C10 N2 C11 119.3(6) . . ?
C11 N2 Ho1 126.5(5) . . ?
N1 C1 C2 117.3(6) . . ?
N1 C1 C6 121.2(6) . . ?
C2 C1 C6 121.6(7) . . ?
O1 C2 C1 118.7(6) . . ?
O1 C2 C3 124.3(6) . . ?
C3 C2 C1 117.0(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(8) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.6(7) . . ?
C7 C6 C1 117.3(8) . . ?
C7 C6 C5 124.1(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(7) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.2(8) . . ?
N1 C9 C10 116.1(6) . . ?
C8 C9 C10 121.6(7) . . ?
N2 C10 C9 121.9(7) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 N2 121.4(7) . . ?
C16 C11 N2 118.4(7) . . ?
C16 C11 C12 120.2(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(8) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C17 121.9(8) . . ?
C15 C14 C13 118.8(8) . . ?
C15 C14 C17 119.3(9) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(8) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.4(7) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 C18 C19 104.4(9) . . ?
F2 C18 F1 106.4(11) . . ?
F2 C18 C19 109.6(8) . . ?
F3 C18 F1 115.5(15) . . ?
F3 C18 F2 115.9(13) . . ?
F3 C18 C19 104.3(9) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O2 C19 C18 114.9(8) . . ?
O2 C19 C20 126.8(8) . . ?
C20 C19 C18 118.3(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(7) . . ?
C21 C20 H20 119.2 . . ?
O3 C21 C20 126.9(8) . . ?
O3 C21 C22 116.3(8) . . ?
C20 C21 C22 116.8(7) . . ?
F1' C22 F2' 115.3(14) . . ?
F1' C22 F3' 107.1(18) . . ?
F1' C22 C21 113.6(9) . . ?
F2' C22 F3' 99.3(17) . . ?
F2' C22 C21 112.1(10) . . ?
F3' C22 C21 108.0(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F4 C23 F5 106.3(8) . . ?
F4 C23 F6 107.7(7) . . ?
F4 C23 C24 112.8(6) . . ?
F5 C23 C24 110.3(6) . . ?
F6 C23 F5 104.6(7) . . ?
F6 C23 C24 114.4(7) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
O4 C24 C23 113.8(7) . . ?
O4 C24 C25 127.2(7) . . ?
C25 C24 C23 119.0(7) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(7) . . ?
C26 C25 H25 119.0 . . ?
O5 C26 C25 124.0(7) . . ?
O5 C26 C27 116.4(7) . . ?
C25 C26 C27 119.7(7) . . ?
F4' C27 F5' 111.6(16) . . ?
F4' C27 F6' 111.5(19) . . ?
F4' C27 C26 111.9(11) . . ?
F5' C27 C26 110.5(13) . . ?
F6' C27 F5' 102.1(18) . . ?
F6' C27 C26 108.8(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Ho1 O1 C2 C1 4.7(9) . . . . ?
Ho1 O1 C2 C1 -173.5(5) 2_765 . . . ?
Ho1 O1 C2 C3 6.9(11) 2_765 . . . ?
Ho1 O1 C2 C3 -174.9(6) . . . . ?
Ho1 O2 C19 C18 -156.6(6) . . . . ?
Ho1 O2 C19 C20 25.4(12) . . . . ?
Ho1 O3 C21 C20 -13.2(13) . . . . ?
Ho1 O3 C21 C22 164.7(6) . . . . ?
Ho1 O4 C24 C23 -156.6(5) . . . . ?
Ho1 O4 C24 C25 20.4(12) . . . . ?
Ho1 O5 C26 C25 -10.5(12) . . . . ?
Ho1 O5 C26 C27 167.8(6) . . . . ?
Ho1 N1 C1 C2 -0.8(8) . . . . ?
Ho1 N1 C1 C6 178.9(5) . . . . ?
Ho1 N1 C9 C8 178.2(6) . . . . ?
Ho1 N1 C9 C10 -3.6(9) . . . . ?
Ho1 N2 C10 C9 0.1(9) . . . . ?
Ho1 N2 C11 C12 149.7(6) . . . . ?
Ho1 N2 C11 C16 -31.8(10) . . . . ?
F1 C18 C19 O2 -84.5(11) . . . . ?
F1 C18 C19 C20 93.6(11) . . . . ?
F2 C18 C19 O2 161.9(10) . . . . ?
F2 C18 C19 C20 -20.0(13) . . . . ?
F3 C18 C19 O2 37.1(14) . . . . ?
F3 C18 C19 C20 -144.8(12) . . . . ?
F4 C23 C24 O4 -47.9(10) . . . . ?
F4 C23 C24 C25 134.8(8) . . . . ?
F5 C23 C24 O4 70.7(8) . . . . ?
F5 C23 C24 C25 -106.6(8) . . . . ?
F6 C23 C24 O4 -171.6(7) . . . . ?
F6 C23 C24 C25 11.1(10) . . . . ?
O1 C2 C3 C4 178.3(7) . . . . ?
O2 C19 C20 C21 -1.2(14) . . . . ?
O3 C21 C22 F1' 14.4(17) . . . . ?
O3 C21 C22 F2' 147.4(14) . . . . ?
O3 C21 C22 F3' -104.3(16) . . . . ?
O4 C24 C25 C26 -1.4(13) . . . . ?
O5 C26 C27 F4' -77.1(15) . . . . ?
O5 C26 C27 F5' 157.9(14) . . . . ?
O5 C26 C27 F6' 46.6(17) . . . . ?
N1 C1 C2 O1 -2.5(10) . . . . ?
N1 C1 C2 C3 177.1(6) . . . . ?
N1 C1 C6 C5 -175.1(7) . . . . ?
N1 C1 C6 C7 3.8(11) . . . . ?
N1 C9 C10 N2 2.1(11) . . . . ?
N2 C11 C12 C13 178.2(8) . . . . ?
N2 C11 C16 C15 -177.3(8) . . . . ?
C1 N1 C9 C8 -2.4(11) . . . . ?
C1 N1 C9 C10 175.8(6) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C1 C6 C7 C8 -4.1(12) . . . . ?
C2 C1 C6 C5 4.6(11) . . . . ?
C2 C1 C6 C7 -176.5(7) . . . . ?
C2 C3 C4 C5 3.2(13) . . . . ?
C3 C4 C5 C6 -1.1(14) . . . . ?
C4 C5 C6 C1 -2.7(12) . . . . ?
C4 C5 C6 C7 178.5(8) . . . . ?
C5 C6 C7 C8 174.7(8) . . . . ?
C6 C1 C2 O1 177.8(6) . . . . ?
C6 C1 C2 C3 -2.6(11) . . . . ?
C6 C7 C8 C9 1.4(13) . . . . ?
C7 C8 C9 N1 2.1(13) . . . . ?
C7 C8 C9 C10 -176.1(8) . . . . ?
C8 C9 C10 N2 -179.6(8) . . . . ?
C9 N1 C1 C2 179.7(7) . . . . ?
C9 N1 C1 C6 -0.6(10) . . . . ?
C10 N2 C11 C12 -27.5(11) . . . . ?
C10 N2 C11 C16 151.0(8) . . . . ?
C11 N2 C10 C9 177.6(7) . . . . ?
C11 C12 C13 C14 -0.8(15) . . . . ?
C12 C11 C16 C15 1.3(13) . . . . ?
C12 C13 C14 C15 0.8(15) . . . . ?
C12 C13 C14 C17 179.2(10) . . . . ?
C13 C14 C15 C16 0.2(14) . . . . ?
C14 C15 C16 C11 -1.2(14) . . . . ?
C16 C11 C12 C13 -0.3(14) . . . . ?
C17 C14 C15 C16 -178.2(9) . . . . ?
C18 C19 C20 C21 -179.1(8) . . . . ?
C19 C20 C21 O3 -5.1(14) . . . . ?
C19 C20 C21 C22 176.9(9) . . . . ?
C20 C21 C22 F1' -167.4(14) . . . . ?
C20 C21 C22 F2' -34.5(16) . . . . ?
C20 C21 C22 F3' 73.9(17) . . . . ?
C23 C24 C25 C26 175.5(7) . . . . ?
C24 C25 C26 O5 -3.9(13) . . . . ?
C24 C25 C26 C27 177.8(8) . . . . ?
C25 C26 C27 F4' 101.3(16) . . . . ?
C25 C26 C27 F5' -23.7(16) . . . . ?
C25 C26 C27 F6' -135.1(16) . . . . ?

_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_9
_database_code_depnum_ccdc_archive 'CCDC 1491553'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H46 F12 Ho2 N4 O10'
_chemical_formula_sum            'C56 H46 F12 Ho2 N4 O10'
_chemical_formula_weight         1492.83
_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'
Ho Ho -0.2175 4.6783 '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'

_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                   12.448(9)
_cell_length_b                   22.405(12)
_cell_length_c                   11.522(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.509(12)
_cell_angle_gamma                90
_cell_volume                     2924(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8816
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6119
_reflns_number_total             6444
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.454
_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)+28.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
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. Restrained distances
 C24-C25 = C24A-C25
 1.5 with sigma of 0.01
 C19-F1' = C19-F2' = C19-F3' = C19A-F1'A = C19A-F2'A = C19A-F3'A
 1.35 with sigma of 0.01
 C24-F4 = C24-F5 = C24-F6 = C24A-F4A = C24A-F5A = C24A-F6A
 1.35 with sigma of 0.01
 C14-C17 = C14'-C17'
 1.5 with sigma of 0.01
 C17'-C18' = C17-C18
 1.54 with sigma of 0.01
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F1'A-F2'A \\sim F1'A-F3'A \\sim
F2'A-F3'A
 with sigma of 0.01
 N2-C11 \\sim N2-C11'
 with sigma of 0.01
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.01
3. Restrained planarity
 N2, C11', C12', C13', C14', C15', C16', C17'
 with sigma of 0.01
 N2, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(C24A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(F1'A)
\\sim Ueq, Uanis(F2'A) \\sim Ueq, Uanis(F3'A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C15) = Uanis(C15')
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(C12) = Uanis(C12')
Uanis(C11) = Uanis(C11')
Uanis(F1') = Uanis(F1'A)
Uanis(C19) = Uanis(C19A)
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F4A)=Sof(F5A)=Sof(F6A)=0.5*FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F1'A)=Sof(F2'A)=Sof(F3'A)=0.5*(1-FVAR(3))
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=
 Sof(H15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(3)
 Fixed Sof: C24(0.5) C24A(0.5) C19(0.5) C19A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17'(H17C,H17D)
6.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C21(H21), C26(H26),
 C12(H12), C13(H13), C15(H15), C16(H16), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16')
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C11'(C12',C13',C14',C15',C16')
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ho1 Ho 0.57725(4) 0.06674(2) 0.61048(5) 0.04576(15) Uani 1 1 d . . . . .
O1 O 0.4470(5) 0.0379(3) 0.3960(7) 0.0472(16) Uani 1 1 d . . . . .
O2 O 0.6811(6) 0.0963(3) 0.4875(7) 0.0559(18) Uani 1 1 d . . . . .
O3 O 0.7742(5) 0.0374(3) 0.7184(7) 0.0520(17) Uani 1 1 d . . . . .
O4 O 0.3867(6) 0.0751(3) 0.6088(8) 0.0594(19) Uani 1 1 d . . . . .
O5 O 0.5977(6) 0.0650(3) 0.8228(8) 0.0616(19) Uani 1 1 d . . . . .
N1 N 0.4742(6) 0.1544(3) 0.4764(8) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.6378(7) 0.1781(3) 0.7189(8) 0.052(2) Uani 1 1 d D . . . .
C1 C 0.4035(8) 0.1427(4) 0.3517(10) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.3905(7) 0.0813(4) 0.3071(10) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.3229(8) 0.0707(5) 0.1797(12) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.3169 0.0310 0.1484 0.072 Uiso 1 1 calc R . . . .
C4 C 0.2620(10) 0.1170(5) 0.0934(12) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.2126 0.1075 0.0072 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2735(10) 0.1752(5) 0.1330(13) 0.071(4) Uani 1 1 d . . . . .
H5 H 0.2341 0.2059 0.0735 0.085 Uiso 1 1 calc R . . . .
C6 C 0.3435(9) 0.1899(5) 0.2615(12) 0.062(3) Uani 1 1 d . . . . .
C7 C 0.3578(11) 0.2493(5) 0.3136(14) 0.078(4) Uani 1 1 d . . . . .
H7 H 0.3178 0.2817 0.2598 0.093 Uiso 1 1 calc R . . . .
C8 C 0.4278(10) 0.2597(5) 0.4386(14) 0.082(5) Uani 1 1 d . . . . .
H8 H 0.4369 0.2992 0.4716 0.098 Uiso 1 1 calc R . . . .
C9 C 0.4875(10) 0.2113(4) 0.5203(13) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.5725(10) 0.2208(5) 0.6501(13) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.5806 0.2596 0.6860 0.079 Uiso 1 1 calc R . . . .
C20 C 0.7812(9) 0.0866(6) 0.4868(12) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.8755(9) 0.0566(5) 0.5871(12) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.9488 0.0523 0.5806 0.078 Uiso 1 1 calc R . . . .
C22 C 0.8648(8) 0.0335(5) 0.6933(11) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.9700(11) 0.0004(8) 0.7966(16) 0.084(4) Uani 1 1 d . . . . .
H23A H 1.0360 -0.0009 0.7714 0.126 Uiso 0.376(11) 1 calc R . P A 2
H23B H 0.9945 0.0216 0.8780 0.126 Uiso 0.376(11) 1 calc R . P A 2
H23C H 0.9462 -0.0403 0.8061 0.126 Uiso 0.376(11) 1 calc R . P A 2
C25 C 0.3452(8) 0.0843(4) 0.6898(12) 0.055(3) Uani 1 1 d D . . . .
C26 C 0.4097(10) 0.0839(4) 0.8247(13) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.3690 0.0904 0.8773 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5331(10) 0.0739(4) 0.8823(12) 0.058(3) Uani 1 1 d . . . . .
C28 C 0.5985(13) 0.0755(6) 1.0280(13) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.5419 0.0825 1.0654 0.112 Uiso 0.687(10) 1 calc R . P B 1
H28B H 0.6384 0.0372 1.0585 0.112 Uiso 0.687(10) 1 calc R . P B 1
H28C H 0.6571 0.1076 1.0532 0.112 Uiso 0.687(10) 1 calc R . P B 1
F1 F 1.0582(10) -0.0064(7) 0.7600(16) 0.144(8) Uani 0.624(11) 1 d D . P A 1
F2 F 0.9418(11) -0.0479(6) 0.8242(17) 0.153(9) Uani 0.624(11) 1 d D . P A 1
F3 F 1.0145(13) 0.0357(8) 0.8973(14) 0.144(8) Uani 0.624(11) 1 d D . P A 1
C24 C 0.2166(10) 0.0926(9) 0.6567(18) 0.055(4) Uani 0.5 1 d D U P B -1
F4 F 0.185(2) 0.1401(10) 0.578(2) 0.091(9) Uani 0.344(5) 1 d D U P B -1
F5 F 0.177(3) 0.1038(12) 0.746(2) 0.086(9) Uani 0.344(5) 1 d D U P B -1
F6 F 0.157(2) 0.0462(9) 0.589(2) 0.084(8) Uani 0.344(5) 1 d D U P B -1
C24A C 0.2174(10) 0.1051(8) 0.6180(16) 0.055(4) Uani 0.5 1 d D U P B -2
F4A F 0.206(2) 0.1586(7) 0.557(2) 0.068(7) Uani 0.344(5) 1 d D U P B -2
F5A F 0.165(2) 0.1154(12) 0.699(2) 0.077(8) Uani 0.344(5) 1 d D U P B -2
F6A F 0.1426(18) 0.0685(8) 0.5280(18) 0.065(6) Uani 0.344(5) 1 d D U P B -2
C11 C 0.7253(14) 0.1897(8) 0.8503(6) 0.041(2) Uani 0.69(2) 1 d D . P C 1
C12 C 0.8282(19) 0.1559(8) 0.9012(16) 0.069(4) Uani 0.69(2) 1 d G . P C 1
H12 H 0.8419 0.1255 0.8515 0.083 Uiso 0.69(2) 1 calc R . P C 1
C13 C 0.9109(15) 0.1666(9) 1.0250(17) 0.081(7) Uani 0.69(2) 1 d G . P C 1
H13 H 0.9812 0.1435 1.0598 0.097 Uiso 0.69(2) 1 calc R . P C 1
C14 C 0.8907(14) 0.2111(9) 1.0977(7) 0.071(5) Uani 0.69(2) 1 d DG . P C 1
C15 C 0.7879(18) 0.2448(9) 1.0468(15) 0.083(8) Uani 0.69(2) 1 d G . P C 1
H15 H 0.7741 0.2752 1.0965 0.100 Uiso 0.69(2) 1 calc R . P C 1
C16 C 0.7052(13) 0.2341(10) 0.9230(16) 0.083(6) Uani 0.69(2) 1 d G . P C 1
H16 H 0.6349 0.2572 0.8882 0.100 Uiso 0.69(2) 1 calc R . P C 1
C17 C 0.9813(18) 0.2226(9) 1.2326(13) 0.102(7) Uani 0.69(2) 1 d D U P C 1
H17A H 1.0394 0.1895 1.2588 0.122 Uiso 0.69(2) 1 calc R . P C 1
H17B H 0.9410 0.2226 1.2908 0.122 Uiso 0.69(2) 1 calc R . P C 1
C18 C 1.047(2) 0.2818(9) 1.247(2) 0.109(9) Uani 0.69(2) 1 d D U P C 1
H18A H 1.0819 0.2835 1.1849 0.163 Uiso 0.69(2) 1 calc GR . P C 1
H18B H 1.1097 0.2848 1.3335 0.163 Uiso 0.69(2) 1 calc GR . P C 1
H18C H 0.9916 0.3150 1.2318 0.163 Uiso 0.69(2) 1 calc GR . P C 1
C19 C 0.811(3) 0.1176(16) 0.387(4) 0.079(8) Uani 0.5 1 d D . P A -1
F1' F 0.717(3) 0.148(2) 0.307(9) 0.093(9) Uani 0.188(6) 1 d D U P A -1
F2' F 0.837(4) 0.0728(16) 0.324(4) 0.083(12) Uani 0.188(6) 1 d D U P A -1
F3' F 0.905(3) 0.1544(17) 0.438(4) 0.111(16) Uani 0.188(6) 1 d D U P A -1
C19A C 0.797(3) 0.0951(18) 0.362(4) 0.079(8) Uani 0.5 1 d D . P A -2
F1'A F 0.729(4) 0.1415(19) 0.301(10) 0.093(9) Uani 0.188(6) 1 d D U P A -2
F2'A F 0.766(4) 0.0461(15) 0.288(4) 0.098(15) Uani 0.188(6) 1 d D U P A -2
F3'A F 0.912(3) 0.1079(19) 0.391(5) 0.100(14) Uani 0.188(6) 1 d D U P A -2
F4' F 0.655(2) 0.1297(9) 1.066(2) 0.073(7) Uani 0.313(10) 1 d . . P B 2
F5' F 0.6849(19) 0.0342(9) 1.0698(18) 0.064(6) Uani 0.313(10) 1 d . . P B 2
F6' F 0.530(2) 0.0678(12) 1.087(2) 0.078(7) Uani 0.313(10) 1 d . . P B 2
C11' C 0.730(3) 0.197(2) 0.8423(9) 0.041(2) Uani 0.31(2) 1 d D . P C 2
C12' C 0.832(4) 0.1631(19) 0.889(4) 0.069(4) Uani 0.31(2) 1 d G . P C 2
H12' H 0.8384 0.1298 0.8412 0.083 Uiso 0.31(2) 1 calc R . P C 2
C13' C 0.924(3) 0.178(2) 1.005(4) 0.081(7) Uani 0.31(2) 1 d G . P C 2
H13' H 0.9937 0.1540 1.0362 0.097 Uiso 0.31(2) 1 calc R . P C 2
C14' C 0.914(3) 0.226(2) 1.0740(16) 0.071(5) Uani 0.31(2) 1 d DG . P C 2
C15' C 0.812(4) 0.261(2) 1.028(4) 0.083(8) Uani 0.31(2) 1 d G . P C 2
H15' H 0.8050 0.2940 1.0750 0.100 Uiso 0.31(2) 1 calc R . P C 2
C16' C 0.720(3) 0.246(2) 0.912(4) 0.083(6) Uani 0.31(2) 1 d G . P C 2
H16' H 0.6498 0.2698 0.8800 0.100 Uiso 0.31(2) 1 calc R . P C 2
C17' C 1.012(4) 0.243(2) 1.199(2) 0.102(7) Uani 0.31(2) 1 d D U P C 2
H17C H 0.9897 0.2799 1.2311 0.122 Uiso 0.31(2) 1 calc R . P C 2
H17D H 1.0837 0.2520 1.1851 0.122 Uiso 0.31(2) 1 calc R . P C 2
C18' C 1.043(5) 0.195(2) 1.303(4) 0.113(19) Uani 0.31(2) 1 d D U P C 2
H18D H 0.9976 0.2015 1.3535 0.170 Uiso 0.31(2) 1 calc GR . P C 2
H18E H 1.1277 0.1966 1.3583 0.170 Uiso 0.31(2) 1 calc GR . P C 2
H18F H 1.0239 0.1554 1.2624 0.170 Uiso 0.31(2) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.8811(18) 3_656 ?
Ho1 O1 2.362(6) 3_656 ?
Ho1 O1 2.414(7) . ?
Ho1 O2 2.374(7) . ?
Ho1 O3 2.337(6) . ?
Ho1 O4 2.371(7) . ?
Ho1 O5 2.353(8) . ?
Ho1 N1 2.499(8) . ?
Ho1 N2 2.751(8) . ?
O1 Ho1 2.362(6) 3_656 ?
O1 C2 1.375(11) . ?
O2 C20 1.268(12) . ?
O3 C22 1.278(12) . ?
O4 C25 1.258(12) . ?
O5 C27 1.270(12) . ?
N1 C1 1.364(13) . ?
N1 C9 1.357(12) . ?
N2 C10 1.292(13) . ?
N2 C11 1.476(10) . ?
N2 C11' 1.472(12) . ?
C1 C2 1.454(13) . ?
C1 C6 1.453(13) . ?
C2 C3 1.376(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(17) . ?
C6 C7 1.442(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(15) . ?
C9 C10 1.445(17) . ?
C10 H10 0.9500 . ?
C20 C21 1.428(16) . ?
C20 C19 1.52(5) . ?
C20 C19A 1.54(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(16) . ?
C22 C23 1.545(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 F1 1.339(18) . ?
C23 F2 1.221(19) . ?
C23 F3 1.32(2) . ?
C25 C26 1.423(16) . ?
C25 C24 1.496(10) . ?
C25 C24A 1.530(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.416(15) . ?
C27 C28 1.532(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 F4' 1.38(2) . ?
C28 F5' 1.35(2) . ?
C28 F6' 1.31(2) . ?
C24 F4 1.346(10) . ?
C24 F5 1.342(10) . ?
C24 F6 1.325(10) . ?
C24A F4A 1.369(10) . ?
C24A F5A 1.359(10) . ?
C24A F6A 1.347(10) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.516(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1' 1.340(10) . ?
C19 F2' 1.350(10) . ?
C19 F3' 1.346(10) . ?
C19A F1'A 1.340(10) . ?
C19A F2'A 1.347(10) . ?
C19A F3'A 1.350(10) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C17' 1.503(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.534(10) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 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 Ho1 Ho1 36.09(17) 3_656 3_656 ?
O1 Ho1 Ho1 35.19(15) . 3_656 ?
O1 Ho1 O1 71.3(3) 3_656 . ?
O1 Ho1 O2 110.6(2) 3_656 . ?
O1 Ho1 O4 87.9(2) 3_656 . ?
O1 Ho1 N1 137.3(2) 3_656 . ?
O1 Ho1 N1 67.8(2) . . ?
O1 Ho1 N2 157.2(3) 3_656 . ?
O1 Ho1 N2 130.4(2) . . ?
O2 Ho1 Ho1 93.89(19) . 3_656 ?
O2 Ho1 O1 76.4(2) . . ?
O2 Ho1 N1 71.3(3) . . ?
O2 Ho1 N2 84.5(3) . . ?
O3 Ho1 Ho1 104.90(18) . 3_656 ?
O3 Ho1 O1 125.5(2) . . ?
O3 Ho1 O1 80.2(2) . 3_656 ?
O3 Ho1 O2 71.6(3) . . ?
O3 Ho1 O4 148.4(3) . . ?
O3 Ho1 O5 78.7(3) . . ?
O3 Ho1 N1 134.9(2) . . ?
O3 Ho1 N2 89.1(2) . . ?
O4 Ho1 Ho1 80.41(18) . 3_656 ?
O4 Ho1 O1 76.6(2) . . ?
O4 Ho1 O2 139.8(3) . . ?
O4 Ho1 N1 71.2(3) . . ?
O4 Ho1 N2 91.0(2) . . ?
O5 Ho1 Ho1 118.65(19) . 3_656 ?
O5 Ho1 O1 88.5(3) . 3_656 ?
O5 Ho1 O1 142.8(2) . . ?
O5 Ho1 O2 140.7(3) . . ?
O5 Ho1 O4 71.7(3) . . ?
O5 Ho1 N1 117.6(3) . . ?
O5 Ho1 N2 69.7(3) . . ?
N1 Ho1 Ho1 102.27(19) . 3_656 ?
N1 Ho1 N2 62.7(3) . . ?
N2 Ho1 Ho1 164.65(17) . 3_656 ?
Ho1 O1 Ho1 108.7(3) 3_656 . ?
C2 O1 Ho1 131.2(6) . 3_656 ?
C2 O1 Ho1 119.5(5) . . ?
C20 O2 Ho1 137.3(8) . . ?
C22 O3 Ho1 136.8(7) . . ?
C25 O4 Ho1 136.4(7) . . ?
C27 O5 Ho1 137.6(8) . . ?
C1 N1 Ho1 116.2(6) . . ?
C9 N1 Ho1 123.8(7) . . ?
C9 N1 C1 120.0(9) . . ?
C10 N2 Ho1 114.1(7) . . ?
C10 N2 C11 120.5(12) . . ?
C10 N2 C11' 114(2) . . ?
C11 N2 Ho1 124.9(9) . . ?
C11' N2 Ho1 132(2) . . ?
N1 C1 C2 118.9(8) . . ?
N1 C1 C6 121.9(9) . . ?
C6 C1 C2 119.1(10) . . ?
O1 C2 C1 117.2(8) . . ?
O1 C2 C3 124.8(9) . . ?
C3 C2 C1 118.0(9) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(11) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(12) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(11) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 C7 124.6(10) . . ?
C7 C6 C1 115.9(11) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(10) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(11) . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 121.3(12) . . ?
N1 C9 C10 116.6(10) . . ?
C8 C9 C10 121.9(10) . . ?
N2 C10 C9 122.0(10) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O2 C20 C21 123.8(11) . . ?
O2 C20 C19 118.6(17) . . ?
O2 C20 C19A 119.5(16) . . ?
C21 C20 C19 116.7(16) . . ?
C21 C20 C19A 115.5(17) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.8(10) . . ?
C22 C21 H21 118.6 . . ?
O3 C22 C21 126.3(10) . . ?
O3 C22 C23 113.9(11) . . ?
C21 C22 C23 119.9(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C23 C22 110.8(14) . . ?
F2 C23 C22 112.5(13) . . ?
F2 C23 F1 110.0(14) . . ?
F2 C23 F3 111.3(15) . . ?
F3 C23 C22 107.7(13) . . ?
F3 C23 F1 104.2(12) . . ?
O4 C25 C26 126.2(9) . . ?
O4 C25 C24 123.8(12) . . ?
O4 C25 C24A 107.7(11) . . ?
C26 C25 C24 109.8(11) . . ?
C26 C25 C24A 125.6(11) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(10) . . ?
C27 C26 H26 119.2 . . ?
O5 C27 C26 125.4(12) . . ?
O5 C27 C28 115.3(11) . . ?
C26 C27 C28 119.3(11) . . ?
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 . . ?
F4' C28 C27 109.8(14) . . ?
F5' C28 C27 111.1(13) . . ?
F5' C28 F4' 105.4(17) . . ?
F6' C28 C27 113.9(16) . . ?
F6' C28 F4' 107.6(19) . . ?
F6' C28 F5' 108.7(17) . . ?
F4 C24 C25 104.5(17) . . ?
F5 C24 C25 121.7(19) . . ?
F5 C24 F4 105.8(10) . . ?
F6 C24 C25 109.6(17) . . ?
F6 C24 F4 106.9(10) . . ?
F6 C24 F5 107.4(10) . . ?
F4A C24A C25 114.2(16) . . ?
F5A C24A C25 111.6(18) . . ?
F5A C24A F4A 103.1(9) . . ?
F6A C24A C25 117.5(15) . . ?
F6A C24A F4A 104.2(9) . . ?
F6A C24A F5A 104.8(9) . . ?
C12 C11 N2 119.8(16) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N2 120.2(16) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 119.8(19) . . ?
C15 C14 C17 120.2(19) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 108.9 . . ?
C14 C17 H17B 108.9 . . ?
C14 C17 C18 113.2(12) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1' C19 C20 109(5) . . ?
F1' C19 F2' 109.9(13) . . ?
F1' C19 F3' 110.1(14) . . ?
F2' C19 C20 105(3) . . ?
F3' C19 C20 113(3) . . ?
F3' C19 F2' 109.5(13) . . ?
F1'A C19A C20 107(5) . . ?
F1'A C19A F2'A 110.1(14) . . ?
F1'A C19A F3'A 109.8(13) . . ?
F2'A C19A C20 112(3) . . ?
F2'A C19A F3'A 109.4(13) . . ?
F3'A C19A C20 109(3) . . ?
C12' C11' N2 115(4) . . ?
C12' C11' C16' 120.0 . . ?
C16' C11' N2 125(4) . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' C17' 121(5) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' C17' 119(5) . . ?
C14' C15' H15' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C17' H17C 108.7 . . ?
C14' C17' H17D 108.7 . . ?
C14' C17' C18' 114(3) . . ?
H17C C17' H17D 107.6 . . ?
C18' C17' H17C 108.7 . . ?
C18' C17' H17D 108.7 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 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
Ho1 O1 C2 C1 -6.1(10) . . . . ?
Ho1 O1 C2 C1 164.1(6) 3_656 . . . ?
Ho1 O1 C2 C3 -16.0(13) 3_656 . . . ?
Ho1 O1 C2 C3 173.8(7) . . . . ?
Ho1 O2 C20 C21 -10.1(19) . . . . ?
Ho1 O2 C20 C19 -178.8(13) . . . . ?
Ho1 O2 C20 C19A 156.7(15) . . . . ?
Ho1 O3 C22 C21 11.2(18) . . . . ?
Ho1 O3 C22 C23 -170.2(9) . . . . ?
Ho1 O4 C25 C26 -11.0(17) . . . . ?
Ho1 O4 C25 C24 174.3(10) . . . . ?
Ho1 O4 C25 C24A 160.9(9) . . . . ?
Ho1 O5 C27 C26 6.8(17) . . . . ?
Ho1 O5 C27 C28 -171.3(7) . . . . ?
Ho1 N1 C1 C2 1.7(11) . . . . ?
Ho1 N1 C1 C6 -176.6(8) . . . . ?
Ho1 N1 C9 C8 179.0(9) . . . . ?
Ho1 N1 C9 C10 4.1(15) . . . . ?
Ho1 N2 C10 C9 -8.8(14) . . . . ?
Ho1 N2 C11 C12 38.9(10) . . . . ?
Ho1 N2 C11 C16 -141.1(10) . . . . ?
Ho1 N2 C11' C12' 32(2) . . . . ?
Ho1 N2 C11' C16' -148(2) . . . . ?
O1 C2 C3 C4 176.9(9) . . . . ?
O2 C20 C21 C22 2.2(19) . . . . ?
O2 C20 C19 F1' -5(2) . . . . ?
O2 C20 C19 F2' -123(2) . . . . ?
O2 C20 C19 F3' 118(2) . . . . ?
O2 C20 C19A F1'A 35(2) . . . . ?
O2 C20 C19A F2'A -85(3) . . . . ?
O2 C20 C19A F3'A 154(2) . . . . ?
O3 C22 C23 F1 175.0(12) . . . . ?
O3 C22 C23 F2 51.3(18) . . . . ?
O3 C22 C23 F3 -71.6(15) . . . . ?
O4 C25 C26 C27 1.7(17) . . . . ?
O4 C25 C24 F4 -59.0(17) . . . . ?
O4 C25 C24 F5 -178.4(14) . . . . ?
O4 C25 C24 F6 55.3(18) . . . . ?
O4 C25 C24A F4A -64.5(15) . . . . ?
O4 C25 C24A F5A 179.1(11) . . . . ?
O4 C25 C24A F6A 58.0(15) . . . . ?
O5 C27 C28 F4' 77.5(16) . . . . ?
O5 C27 C28 F5' -38.6(17) . . . . ?
O5 C27 C28 F6' -161.7(15) . . . . ?
N1 C1 C2 O1 2.8(13) . . . . ?
N1 C1 C2 C3 -177.1(9) . . . . ?
N1 C1 C6 C5 178.6(10) . . . . ?
N1 C1 C6 C7 -3.5(16) . . . . ?
N1 C9 C10 N2 4.0(18) . . . . ?
N2 C11 C12 C13 -179.99(9) . . . . ?
N2 C11 C16 C15 179.99(9) . . . . ?
N2 C11' C12' C13' -179.98(9) . . . . ?
N2 C11' C16' C15' 179.98(10) . . . . ?
C1 N1 C9 C8 0.6(17) . . . . ?
C1 N1 C9 C10 -174.2(10) . . . . ?
C1 C2 C3 C4 -3.2(14) . . . . ?
C1 C6 C7 C8 2.7(19) . . . . ?
C2 C1 C6 C5 0.4(16) . . . . ?
C2 C1 C6 C7 178.2(10) . . . . ?
C2 C3 C4 C5 3.6(17) . . . . ?
C3 C4 C5 C6 -2.0(19) . . . . ?
C4 C5 C6 C1 0.0(18) . . . . ?
C4 C5 C6 C7 -177.6(12) . . . . ?
C5 C6 C7 C8 -179.5(13) . . . . ?
C6 C1 C2 O1 -178.9(8) . . . . ?
C6 C1 C2 C3 1.2(14) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 N1 -1(2) . . . . ?
C7 C8 C9 C10 173.2(13) . . . . ?
C8 C9 C10 N2 -170.8(12) . . . . ?
C9 N1 C1 C2 -179.8(9) . . . . ?
C9 N1 C1 C6 1.9(15) . . . . ?
C10 N2 C11 C12 -149.6(12) . . . . ?
C10 N2 C11 C16 30.4(12) . . . . ?
C10 N2 C11' C12' -150(2) . . . . ?
C10 N2 C11' C16' 30(2) . . . . ?
C20 C21 C22 O3 -2.7(19) . . . . ?
C20 C21 C22 C23 178.8(12) . . . . ?
C21 C20 C19 F1' -175(2) . . . . ?
C21 C20 C19 F2' 68(3) . . . . ?
C21 C20 C19 F3' -51(2) . . . . ?
C21 C20 C19A F1'A -156.7(19) . . . . ?
C21 C20 C19A F2'A 83(2) . . . . ?
C21 C20 C19A F3'A -38(3) . . . . ?
C21 C22 C23 F1 -6.3(19) . . . . ?
C21 C22 C23 F2 -130.0(15) . . . . ?
C21 C22 C23 F3 107.1(15) . . . . ?
C25 C26 C27 O5 0.4(16) . . . . ?
C25 C26 C27 C28 178.5(10) . . . . ?
C26 C25 C24 F4 125.6(13) . . . . ?
C26 C25 C24 F5 6.2(18) . . . . ?
C26 C25 C24 F6 -120.1(13) . . . . ?
C26 C25 C24A F4A 107.5(15) . . . . ?
C26 C25 C24A F5A -9.0(17) . . . . ?
C26 C25 C24A F6A -130.0(13) . . . . ?
C26 C27 C28 F4' -100.7(16) . . . . ?
C26 C27 C28 F5' 143.1(14) . . . . ?
C26 C27 C28 F6' 20.0(19) . . . . ?
C24 C25 C26 C27 177.0(11) . . . . ?
C24A C25 C26 C27 -168.8(11) . . . . ?
C11 N2 C10 C9 178.8(10) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 -180.0(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 110(2) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C17 C18 -70(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C14 C15 C16 180.0(4) . . . . ?
C19 C20 C21 C22 171.0(15) . . . . ?
C19A C20 C21 C22 -165.2(16) . . . . ?
C11' N2 C10 C9 172.5(16) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C17' -179.9(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C17' C18' -61(5) . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C15' C14' C17' C18' 119(5) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C17' C14' C15' C16' 179.9(3) . . . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1481073'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 Er2 F12 N4 O10'
_chemical_formula_sum            'C54 H42 Er2 F12 N4 O10'
_chemical_formula_weight         1469.43
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.500(4)
_cell_length_b                   11.839(3)
_cell_length_c                   12.251(4)
_cell_angle_alpha                94.770(3)
_cell_angle_beta                 117.275(5)
_cell_angle_gamma                108.496(4)
_cell_volume                     1353.3(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17404
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5509
_reflns_number_total             6097
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.080
_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)+(0.0501P)²+0.2244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C25(H25)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Er1 Er -0.09400(2) 0.53724(2) 0.08546(2) 0.02159(6) Uani 1 1 d . . . . .
F1 F -0.1389(5) 0.9375(3) 0.1799(5) 0.0435(11) Uani 0.658(5) 1 d . . P A 1
F2 F -0.1384(6) 1.0003(4) 0.0213(4) 0.0515(12) Uani 0.658(5) 1 d . . P A 1
F3 F 0.0503(4) 0.9908(3) 0.1679(5) 0.0428(11) Uani 0.658(5) 1 d . . P A 1
F1' F -0.3247(10) 0.6910(9) -0.3665(8) 0.065(3) Uani 0.342(5) 1 d . . P A 2
F2' F -0.3751(10) 0.4993(9) -0.3695(7) 0.057(3) Uani 0.342(5) 1 d . . P A 2
F3' F -0.4999(8) 0.5880(9) -0.3454(7) 0.051(2) Uani 0.342(5) 1 d . . P A 2
F4 F 0.3479(4) 0.7678(3) 0.5190(3) 0.0842(12) Uani 1 1 d . . . . .
F5 F 0.2882(4) 0.6603(3) 0.6298(3) 0.0848(13) Uani 1 1 d . . . . .
F6 F 0.1784(4) 0.7719(3) 0.5445(3) 0.0751(11) Uani 1 1 d . . . . .
O1 O 0.1090(2) 0.6170(2) 0.0688(2) 0.0199(5) Uani 1 1 d . . . . .
O2 O -0.0892(2) 0.7382(2) 0.1042(2) 0.0221(5) Uani 1 1 d . . . . .
O3 O -0.2507(3) 0.5527(2) -0.1209(2) 0.0243(5) Uani 1 1 d . . . . .
O4 O 0.0677(2) 0.6291(2) 0.3063(2) 0.0233(5) Uani 1 1 d . . . . .
O5 O -0.0398(3) 0.3850(2) 0.1878(2) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.3084(3) 0.6605(3) 0.0003(3) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.2833(3) 0.4668(3) -0.1620(3) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.3206(3) 0.7548(3) 0.0805(3) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.2168(3) 0.7296(3) 0.1204(3) 0.0205(6) Uani 1 1 d . . . . .
C3 C 0.2360(4) 0.8231(3) 0.2097(3) 0.0252(7) Uani 1 1 d . . . . .
H3 H 0.1725 0.8079 0.2414 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3486(4) 0.9419(3) 0.2556(4) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.3580 1.0047 0.3164 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4440(4) 0.9681(3) 0.2143(4) 0.0286(8) Uani 1 1 d . . . . .
H5 H 0.5176 1.0486 0.2452 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4324(3) 0.8754(3) 0.1262(3) 0.0246(7) Uani 1 1 d . . . . .
C7 C 0.5281(4) 0.8922(3) 0.0808(4) 0.0293(8) Uani 1 1 d . . . . .
H7 H 0.6049 0.9704 0.1095 0.035 Uiso 1 1 calc R . . . .
C8 C 0.5110(4) 0.7966(3) -0.0044(4) 0.0308(8) Uani 1 1 d . . . . .
H8 H 0.5725 0.8087 -0.0380 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4003(4) 0.6801(3) -0.0409(3) 0.0244(7) Uani 1 1 d . . . . .
C10 C 0.3823(4) 0.5751(3) -0.1269(3) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.4459 0.5868 -0.1582 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2808(3) 0.3703(3) -0.2419(3) 0.0193(6) Uani 1 1 d . . . . .
C12 C 0.4046(4) 0.3695(3) -0.2378(3) 0.0266(7) Uani 1 1 d . . . . .
H12 H 0.4946 0.4341 -0.1782 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3972(4) 0.2760(4) -0.3193(4) 0.0309(8) Uani 1 1 d . . . . .
H13 H 0.4818 0.2795 -0.3175 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2685(4) 0.1769(4) -0.4039(3) 0.0286(8) Uani 1 1 d . . . . .
C15 C 0.1474(4) 0.1755(4) -0.4032(4) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.0585 0.1080 -0.4592 0.036 Uiso 1 1 calc R . . . .
C16 C 0.1522(4) 0.2696(3) -0.3232(3) 0.0265(7) Uani 1 1 d . . . . .
H16 H 0.0678 0.2651 -0.3240 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2608(5) 0.0757(4) -0.4931(4) 0.0410(10) Uani 1 1 d . . . . .
H17A H 0.2246 -0.0037 -0.4765 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.3564 0.0929 -0.4793 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.1965 0.0721 -0.5815 0.061 Uiso 1 1 calc GR . . . .
C18 C -0.0907(4) 0.9346(3) 0.0977(4) 0.0310(8) Uani 1 1 d . . . . .
H18A H -0.1205 0.9359 0.1608 0.047 Uiso 0.342(5) 1 calc GR . P A 2
H18B H -0.1360 0.9760 0.0349 0.047 Uiso 0.342(5) 1 calc GR . P A 2
H18C H 0.0134 0.9779 0.1406 0.047 Uiso 0.342(5) 1 calc GR . P A 2
C19 C -0.1357(4) 0.8012(3) 0.0304(3) 0.0245(7) Uani 1 1 d . . . . .
C20 C -0.2221(4) 0.7607(4) -0.1020(4) 0.0273(7) Uani 1 1 d . . . . .
H20 H -0.2470 0.8182 -0.1479 0.033 Uiso 1 1 calc R . . . .
C21 C -0.2733(4) 0.6379(3) -0.1694(3) 0.0249(7) Uani 1 1 d . . . . .
C22 C -0.3694(4) 0.6021(4) -0.3140(4) 0.0343(9) Uani 1 1 d . . . . .
H22A H -0.3495 0.5406 -0.3531 0.051 Uiso 0.658(5) 1 calc GR . P A 1
H22B H -0.3508 0.6757 -0.3450 0.051 Uiso 0.658(5) 1 calc GR . P A 1
H22C H -0.4696 0.5671 -0.3369 0.051 Uiso 0.658(5) 1 calc GR . P A 1
C23 C 0.2361(5) 0.6965(4) 0.5248(4) 0.0459(11) Uani 1 1 d . . . . .
C24 C 0.1290(4) 0.5914(4) 0.4021(3) 0.0292(8) Uani 1 1 d . . . . .
C25 C 0.1151(5) 0.4735(4) 0.4078(4) 0.0395(10) Uani 1 1 d . . . . .
H25 H 0.1651 0.4586 0.4880 0.047 Uiso 1 1 calc R . . . .
C26 C 0.0266(4) 0.3721(4) 0.2951(4) 0.0326(8) Uani 1 1 d . . . . .
C27 C 0.0179(7) 0.2428(5) 0.3040(5) 0.0577(15) Uani 1 1 d . . . . .
H27A H -0.0778 0.1907 0.2853 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.0889 0.2471 0.3903 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.0372 0.2072 0.2422 0.087 Uiso 1 1 calc GR . . . .


_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
Er1 Er1 3.8586(9) 2_565 ?
Er1 O1 2.336(2) . ?
Er1 O1 2.421(2) 2_565 ?
Er1 O2 2.352(2) . ?
Er1 O3 2.405(2) . ?
Er1 O4 2.362(2) . ?
Er1 O5 2.363(2) . ?
Er1 N1 2.493(3) 2_565 ?
Er1 N2 2.726(3) 2_565 ?
F1 C18 1.357(5) . ?
F2 C18 1.304(5) . ?
F3 C18 1.324(5) . ?
F1' C22 1.363(9) . ?
F2' C22 1.311(10) . ?
F3' C22 1.315(8) . ?
F4 C23 1.331(6) . ?
F5 C23 1.322(5) . ?
F6 C23 1.335(6) . ?
O1 Er1 2.421(2) 2_565 ?
O1 C2 1.343(4) . ?
O2 C19 1.258(4) . ?
O3 C21 1.250(4) . ?
O4 C24 1.265(4) . ?
O5 C26 1.234(5) . ?
N1 Er1 2.493(3) 2_565 ?
N1 C1 1.350(4) . ?
N1 C9 1.334(4) . ?
N2 Er1 2.726(3) 2_565 ?
N2 C10 1.287(4) . ?
N2 C11 1.425(4) . ?
C1 C2 1.444(4) . ?
C1 C6 1.431(4) . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(5) . ?
C6 C7 1.414(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(5) . ?
C9 C10 1.455(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(5) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C14 C15 1.392(5) . ?
C14 C17 1.503(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.521(5) . ?
C19 C20 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(5) . ?
C21 C22 1.525(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(5) . ?
C24 C25 1.365(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.430(6) . ?
C26 C27 1.519(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 Er1 Er1 36.55(6) . 2_565 ?
O1 Er1 Er1 35.06(5) 2_565 2_565 ?
O1 Er1 O1 71.60(8) . 2_565 ?
O1 Er1 O2 86.52(8) . . ?
O1 Er1 O3 93.82(8) . . ?
O1 Er1 O4 84.41(8) . . ?
O1 Er1 O5 98.01(9) . . ?
O1 Er1 N1 66.73(8) 2_565 2_565 ?
O1 Er1 N1 138.24(8) . 2_565 ?
O1 Er1 N2 130.05(8) 2_565 2_565 ?
O1 Er1 N2 158.22(8) . 2_565 ?
O2 Er1 Er1 114.88(6) . 2_565 ?
O2 Er1 O1 136.81(8) . 2_565 ?
O2 Er1 O3 70.76(8) . . ?
O2 Er1 O4 78.92(8) . . ?
O2 Er1 O5 148.08(8) . . ?
O2 Er1 N1 126.73(9) . 2_565 ?
O2 Er1 N2 75.13(8) . 2_565 ?
O3 Er1 Er1 82.38(6) . 2_565 ?
O3 Er1 O1 74.01(8) . 2_565 ?
O3 Er1 N1 77.72(9) . 2_565 ?
O3 Er1 N2 91.14(9) . 2_565 ?
O4 Er1 Er1 111.50(6) . 2_565 ?
O4 Er1 O1 132.68(8) . 2_565 ?
O4 Er1 O3 149.68(8) . . ?
O4 Er1 O5 70.18(8) . . ?
O4 Er1 N1 122.54(9) . 2_565 ?
O4 Er1 N2 80.68(9) . 2_565 ?
O5 Er1 Er1 84.63(7) . 2_565 ?
O5 Er1 O1 73.52(8) . 2_565 ?
O5 Er1 O3 139.66(8) . . ?
O5 Er1 N1 67.84(9) . 2_565 ?
O5 Er1 N2 91.78(9) . 2_565 ?
N1 Er1 Er1 101.75(7) 2_565 2_565 ?
N1 Er1 N2 63.54(9) 2_565 2_565 ?
N2 Er1 Er1 165.01(6) 2_565 2_565 ?
Er1 O1 Er1 108.40(8) . 2_565 ?
C2 O1 Er1 119.90(19) . 2_565 ?
C2 O1 Er1 131.5(2) . . ?
C19 O2 Er1 137.3(2) . . ?
C21 O3 Er1 136.4(2) . . ?
C24 O4 Er1 135.8(2) . . ?
C26 O5 Er1 141.0(2) . . ?
C1 N1 Er1 117.4(2) . 2_565 ?
C9 N1 Er1 122.6(2) . 2_565 ?
C9 N1 C1 119.6(3) . . ?
C10 N2 Er1 113.4(2) . 2_565 ?
C10 N2 C11 117.0(3) . . ?
C11 N2 Er1 129.4(2) . 2_565 ?
N1 C1 C2 117.5(3) . . ?
N1 C1 C6 121.9(3) . . ?
C6 C1 C2 120.6(3) . . ?
O1 C2 C1 118.2(3) . . ?
O1 C2 C3 124.5(3) . . ?
C3 C2 C1 117.3(3) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 123.8(3) . . ?
C7 C6 C1 116.8(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.6(3) . . ?
N1 C9 C10 117.2(3) . . ?
C8 C9 C10 120.3(3) . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 N2 122.7(3) . . ?
C16 C11 N2 119.1(3) . . ?
C16 C11 C12 118.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C17 121.1(3) . . ?
C15 C14 C17 121.5(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 C18 C19 110.0(3) . . ?
F2 C18 F1 106.9(4) . . ?
F2 C18 F3 108.7(4) . . ?
F2 C18 C19 114.4(4) . . ?
F3 C18 F1 106.1(4) . . ?
F3 C18 C19 110.4(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O2 C19 C18 114.2(3) . . ?
O2 C19 C20 126.8(3) . . ?
C20 C19 C18 119.0(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
O3 C21 C20 125.6(3) . . ?
O3 C21 C22 116.4(3) . . ?
C20 C21 C22 118.0(3) . . ?
F1' C22 C21 112.3(5) . . ?
F2' C22 F1' 106.9(7) . . ?
F2' C22 F3' 108.5(7) . . ?
F2' C22 C21 112.2(5) . . ?
F3' C22 F1' 106.2(6) . . ?
F3' C22 C21 110.4(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F4 C23 F6 105.6(4) . . ?
F4 C23 C24 111.5(4) . . ?
F5 C23 F4 106.4(4) . . ?
F5 C23 F6 106.2(4) . . ?
F5 C23 C24 114.9(4) . . ?
F6 C23 C24 111.6(4) . . ?
O4 C24 C23 113.1(3) . . ?
O4 C24 C25 128.8(3) . . ?
C25 C24 C23 118.1(3) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
O5 C26 C25 122.8(4) . . ?
O5 C26 C27 117.3(4) . . ?
C25 C26 C27 119.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Er1 O1 C2 C1 0.4(4) 2_565 . . . ?
Er1 O1 C2 C1 -173.4(2) . . . . ?
Er1 O1 C2 C3 7.0(5) . . . . ?
Er1 O1 C2 C3 -179.2(3) 2_565 . . . ?
Er1 O2 C19 C18 -176.1(2) . . . . ?
Er1 O2 C19 C20 4.4(6) . . . . ?
Er1 O3 C21 C20 -12.4(5) . . . . ?
Er1 O3 C21 C22 169.9(2) . . . . ?
Er1 O4 C24 C23 174.9(3) . . . . ?
Er1 O4 C24 C25 -2.6(7) . . . . ?
Er1 O5 C26 C25 -5.9(7) . . . . ?
Er1 O5 C26 C27 177.3(3) . . . . ?
Er1 N1 C1 C2 6.3(4) 2_565 . . . ?
Er1 N1 C1 C6 -174.3(2) 2_565 . . . ?
Er1 N1 C9 C8 171.8(3) 2_565 . . . ?
Er1 N1 C9 C10 -8.2(4) 2_565 . . . ?
Er1 N2 C10 C9 7.5(4) 2_565 . . . ?
Er1 N2 C11 C12 -156.6(2) 2_565 . . . ?
Er1 N2 C11 C16 20.2(4) 2_565 . . . ?
F1 C18 C19 O2 -59.9(5) . . . . ?
F1 C18 C19 C20 119.7(4) . . . . ?
F2 C18 C19 O2 179.8(4) . . . . ?
F2 C18 C19 C20 -0.7(6) . . . . ?
F3 C18 C19 O2 56.9(5) . . . . ?
F3 C18 C19 C20 -123.6(4) . . . . ?
F4 C23 C24 O4 -67.4(5) . . . . ?
F4 C23 C24 C25 110.4(5) . . . . ?
F5 C23 C24 O4 171.4(4) . . . . ?
F5 C23 C24 C25 -10.8(7) . . . . ?
F6 C23 C24 O4 50.5(6) . . . . ?
F6 C23 C24 C25 -131.7(5) . . . . ?
O1 C2 C3 C4 -176.9(3) . . . . ?
O2 C19 C20 C21 2.7(6) . . . . ?
O3 C21 C22 F1' -142.1(6) . . . . ?
O3 C21 C22 F2' -21.6(7) . . . . ?
O3 C21 C22 F3' 99.7(6) . . . . ?
O4 C24 C25 C26 3.0(7) . . . . ?
N1 C1 C2 O1 -4.5(5) . . . . ?
N1 C1 C2 C3 175.1(3) . . . . ?
N1 C1 C6 C5 -176.8(3) . . . . ?
N1 C1 C6 C7 1.5(5) . . . . ?
N1 C9 C10 N2 -0.5(5) . . . . ?
N2 C11 C12 C13 -178.2(3) . . . . ?
N2 C11 C16 C15 179.0(3) . . . . ?
C1 N1 C9 C8 -0.2(5) . . . . ?
C1 N1 C9 C10 179.8(3) . . . . ?
C1 C2 C3 C4 3.5(5) . . . . ?
C1 C6 C7 C8 1.0(6) . . . . ?
C2 C1 C6 C5 2.6(5) . . . . ?
C2 C1 C6 C7 -179.1(3) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7 -178.0(4) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C6 C1 C2 O1 176.0(3) . . . . ?
C6 C1 C2 C3 -4.3(5) . . . . ?
C6 C7 C8 C9 -2.9(6) . . . . ?
C7 C8 C9 N1 2.6(6) . . . . ?
C7 C8 C9 C10 -177.4(4) . . . . ?
C8 C9 C10 N2 179.5(4) . . . . ?
C9 N1 C1 C2 178.7(3) . . . . ?
C9 N1 C1 C6 -1.9(5) . . . . ?
C10 N2 C11 C12 29.1(5) . . . . ?
C10 N2 C11 C16 -154.0(3) . . . . ?
C11 N2 C10 C9 -177.3(3) . . . . ?
C11 C12 C13 C14 -2.9(6) . . . . ?
C12 C11 C16 C15 -4.0(5) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C12 C13 C14 C17 179.6(4) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C11 1.1(6) . . . . ?
C16 C11 C12 C13 4.9(5) . . . . ?
C17 C14 C15 C16 -178.7(4) . . . . ?
C18 C19 C20 C21 -176.7(3) . . . . ?
C19 C20 C21 O3 1.2(6) . . . . ?
C19 C20 C21 C22 178.9(3) . . . . ?
C20 C21 C22 F1' 40.0(7) . . . . ?
C20 C21 C22 F2' 160.6(6) . . . . ?
C20 C21 C22 F3' -78.2(6) . . . . ?
C23 C24 C25 C26 -174.4(4) . . . . ?
C24 C25 C26 O5 0.9(7) . . . . ?
C24 C25 C26 C27 177.6(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_7
_database_code_depnum_ccdc_archive 'CCDC 1491556'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H46 F12 N4 O10 Tb2'
_chemical_formula_sum            'C56 H46 F12 N4 O10 Tb2'
_chemical_formula_weight         1480.81
_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'
Tb Tb -0.1723 4.1537 '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'

_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                   12.3438(11)
_cell_length_b                   22.1120(18)
_cell_length_c                   11.3848(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.7210(10)
_cell_angle_gamma                90
_cell_volume                     2822.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28407
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.308
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6093
_reflns_number_total             6387
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+27.5603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
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. Restrained distances
 C24-C25 = C24A-C25
 1.5 with sigma of 0.01
 C19-F1' = C19-F2' = C19-F3' = C19A-F1'A = C19A-F2'A = C19A-F3'A
 1.35 with sigma of 0.01
 C24-F4 = C24-F5 = C24-F6 = C24A-F4A = C24A-F5A = C24A-F6A
 1.35 with sigma of 0.01
 C14-C17 = C14'-C17'
 1.5 with sigma of 0.01
 C17'-C18' = C17-C18
 1.54 with sigma of 0.01
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F1'A-F2'A \\sim F1'A-F3'A \\sim
F2'A-F3'A
 with sigma of 0.01
 N2-C11 \\sim N2-C11'
 with sigma of 0.01
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.01
3. Restrained planarity
 N2, C11', C12', C13', C14', C15', C16', C17'
 with sigma of 0.01
 N2, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(C24A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(F1'A)
\\sim Ueq, Uanis(F2'A) \\sim Ueq, Uanis(F3'A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C15) = Uanis(C15')
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(C12) = Uanis(C12')
Uanis(C11) = Uanis(C11')
Uanis(F1') = Uanis(F1'A)
Uanis(C19) = Uanis(C19A)
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F4A)=Sof(F5A)=Sof(F6A)=0.5*FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F1')=Sof(F2')=Sof(F3')=0.6*(1-FVAR(3))
 Sof(F1'A)=Sof(F2'A)=Sof(F3'A)=0.4*(1-FVAR(3))
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=
 Sof(H15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(3)
 Fixed Sof: C24(0.5) C24A(0.5) C19(0.6) C19A(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17'(H17C,H17D)
6.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C21(H21), C26(H26),
 C12(H12), C13(H13), C15(H15), C16(H16), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16')
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C11'(C12',C13',C14',C15',C16')
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Tb1 Tb 0.57815(4) 0.06660(2) 0.61133(5) 0.04007(14) Uani 1 1 d . . . . .
O1 O 0.4477(5) 0.0385(3) 0.3957(7) 0.0417(14) Uani 1 1 d . . . . .
O2 O 0.6824(5) 0.0977(3) 0.4891(7) 0.0501(17) Uani 1 1 d . . . . .
O3 O 0.7751(5) 0.0363(3) 0.7193(7) 0.0460(16) Uani 1 1 d . . . . .
O4 O 0.3870(6) 0.0746(3) 0.6094(7) 0.0523(18) Uani 1 1 d . . . . .
O5 O 0.5994(6) 0.0648(3) 0.8246(7) 0.0538(17) Uani 1 1 d . . . . .
N1 N 0.4737(6) 0.1544(3) 0.4768(8) 0.0424(18) Uani 1 1 d . . . . .
N2 N 0.6372(6) 0.1781(3) 0.7197(8) 0.047(2) Uani 1 1 d D . . . .
C1 C 0.4034(7) 0.1431(4) 0.3517(10) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.3909(7) 0.0817(4) 0.3064(9) 0.0372(19) Uani 1 1 d . . . . .
C3 C 0.3229(8) 0.0712(5) 0.1792(11) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.3164 0.0309 0.1477 0.064 Uiso 1 1 calc R . . . .
C4 C 0.2618(9) 0.1173(5) 0.0922(12) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.2128 0.1077 0.0045 0.067 Uiso 1 1 calc R . . . .
C5 C 0.2723(10) 0.1759(5) 0.1330(13) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.2315 0.2070 0.0731 0.077 Uiso 1 1 calc R . . . .
C6 C 0.3424(9) 0.1906(5) 0.2620(12) 0.056(3) Uani 1 1 d . . . . .
C7 C 0.3561(10) 0.2496(5) 0.3144(13) 0.068(4) Uani 1 1 d . . . . .
H7 H 0.3151 0.2825 0.2602 0.081 Uiso 1 1 calc R . . . .
C8 C 0.4266(10) 0.2599(5) 0.4405(14) 0.073(4) Uani 1 1 d . . . . .
H8 H 0.4358 0.2998 0.4741 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4864(9) 0.2116(4) 0.5219(12) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.5715(9) 0.2209(5) 0.6506(12) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.5800 0.2602 0.6869 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7824(9) 0.0881(5) 0.4887(11) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.8762(9) 0.0572(5) 0.5878(11) 0.056(3) Uani 1 1 d . . . . .
H21 H 0.9500 0.0530 0.5811 0.068 Uiso 1 1 calc R . . . .
C22 C 0.8658(8) 0.0328(4) 0.6935(11) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.9699(10) -0.0012(7) 0.7957(15) 0.076(4) Uani 1 1 d . . . . .
H23A H 1.0367 -0.0023 0.7706 0.114 Uiso 0.356(11) 1 calc R . P A 2
H23B H 0.9949 0.0195 0.8791 0.114 Uiso 0.356(11) 1 calc R . P A 2
H23C H 0.9451 -0.0426 0.8033 0.114 Uiso 0.356(11) 1 calc R . P A 2
C25 C 0.3471(7) 0.0834(4) 0.6922(11) 0.049(2) Uani 1 1 d D . . . .
C26 C 0.4119(10) 0.0836(4) 0.8263(12) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.3712 0.0905 0.8797 0.065 Uiso 1 1 calc R . . . .
C27 C 0.5356(10) 0.0739(4) 0.8844(11) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.6003(12) 0.0759(5) 1.0289(12) 0.063(3) Uani 1 1 d . . . . .
H28A H 0.5431 0.0831 1.0665 0.095 Uiso 0.671(10) 1 calc R . P B 1
H28B H 0.6410 0.0372 1.0606 0.095 Uiso 0.671(10) 1 calc R . P B 1
H28C H 0.6592 0.1086 1.0542 0.095 Uiso 0.671(10) 1 calc R . P B 1
F1 F 1.0572(10) -0.0088(7) 0.7574(14) 0.128(7) Uani 0.644(11) 1 d D . P A 1
F2 F 0.9413(11) -0.0484(6) 0.8249(16) 0.139(8) Uani 0.644(11) 1 d D . P A 1
F3 F 1.0182(12) 0.0351(7) 0.8967(13) 0.127(6) Uani 0.644(11) 1 d D . P A 1
C24 C 0.2176(10) 0.0916(9) 0.6595(18) 0.050(4) Uani 0.5 1 d D U P B -1
F4 F 0.186(2) 0.1397(10) 0.580(2) 0.080(9) Uani 0.336(5) 1 d D U P B -1
F5 F 0.180(3) 0.1032(13) 0.752(2) 0.084(10) Uani 0.336(5) 1 d D U P B -1
F6 F 0.157(2) 0.0447(9) 0.592(2) 0.079(8) Uani 0.336(5) 1 d D U P B -1
C24A C 0.2177(10) 0.1036(8) 0.6217(16) 0.050(4) Uani 0.5 1 d D U P B -2
F4A F 0.205(2) 0.1575(8) 0.559(2) 0.067(7) Uani 0.336(5) 1 d D U P B -2
F5A F 0.167(2) 0.1140(12) 0.705(2) 0.067(7) Uani 0.336(5) 1 d D U P B -2
F6A F 0.1431(18) 0.0659(8) 0.5321(19) 0.060(6) Uani 0.336(5) 1 d D U P B -2
C11 C 0.7248(14) 0.1893(8) 0.8500(6) 0.036(2) Uani 0.69(2) 1 d D . P C 1
C12 C 0.8303(18) 0.1564(8) 0.9001(15) 0.059(4) Uani 0.69(2) 1 d G . P C 1
H12 H 0.8450 0.1264 0.8487 0.070 Uiso 0.69(2) 1 calc R . P C 1
C13 C 0.9144(14) 0.1672(9) 1.0255(17) 0.069(6) Uani 0.69(2) 1 d G . P C 1
H13 H 0.9865 0.1447 1.0597 0.082 Uiso 0.69(2) 1 calc R . P C 1
C14 C 0.8929(14) 0.2110(9) 1.1007(7) 0.065(5) Uani 0.69(2) 1 d DG . P C 1
C15 C 0.7873(17) 0.2440(9) 1.0506(14) 0.076(7) Uani 0.69(2) 1 d G . P C 1
H15 H 0.7727 0.2739 1.1020 0.091 Uiso 0.69(2) 1 calc R . P C 1
C16 C 0.7033(12) 0.2331(9) 0.9252(16) 0.073(6) Uani 0.69(2) 1 d G . P C 1
H16 H 0.6312 0.2557 0.8910 0.087 Uiso 0.69(2) 1 calc R . P C 1
C17 C 0.9855(17) 0.2222(8) 1.2369(12) 0.087(6) Uani 0.69(2) 1 d D U P C 1
H17A H 1.0449 0.1891 1.2627 0.104 Uiso 0.69(2) 1 calc R . P C 1
H17B H 0.9464 0.2221 1.2972 0.104 Uiso 0.69(2) 1 calc R . P C 1
C18 C 1.0489(18) 0.2828(8) 1.247(2) 0.088(7) Uani 0.69(2) 1 d D U P C 1
H18A H 1.0867 0.2831 1.1864 0.132 Uiso 0.69(2) 1 calc GR . P C 1
H18B H 1.1099 0.2882 1.3353 0.132 Uiso 0.69(2) 1 calc GR . P C 1
H18C H 0.9907 0.3157 1.2254 0.132 Uiso 0.69(2) 1 calc GR . P C 1
C19 C 0.811(2) 0.1178(13) 0.387(4) 0.071(7) Uani 0.6 1 d D . P A -1
F1' F 0.717(3) 0.1486(19) 0.304(8) 0.085(8) Uani 0.214(7) 1 d D U P A -1
F2' F 0.837(3) 0.0716(14) 0.326(3) 0.087(11) Uani 0.214(7) 1 d D U P A -1
F3' F 0.906(3) 0.1545(14) 0.441(4) 0.104(14) Uani 0.214(7) 1 d D U P A -1
C19A C 0.800(3) 0.096(2) 0.365(6) 0.071(7) Uani 0.4 1 d D . P A -2
F1'A F 0.733(5) 0.144(2) 0.309(13) 0.085(8) Uani 0.142(4) 1 d D U P A -2
F2'A F 0.764(4) 0.0479(19) 0.285(5) 0.088(17) Uani 0.142(4) 1 d D U P A -2
F3'A F 0.916(3) 0.108(2) 0.395(5) 0.079(15) Uani 0.142(4) 1 d D U P A -2
F4' F 0.6557(18) 0.1294(8) 1.0678(19) 0.064(6) Uani 0.329(10) 1 d . . P B 2
F5' F 0.6860(17) 0.0346(8) 1.0715(17) 0.056(5) Uani 0.329(10) 1 d . . P B 2
F6' F 0.5315(18) 0.0685(10) 1.088(2) 0.069(6) Uani 0.329(10) 1 d . . P B 2
C11' C 0.728(3) 0.1977(19) 0.8428(9) 0.036(2) Uani 0.31(2) 1 d D . P C 2
C12' C 0.831(4) 0.1630(18) 0.888(4) 0.059(4) Uani 0.31(2) 1 d G . P C 2
H12' H 0.8374 0.1297 0.8384 0.070 Uiso 0.31(2) 1 calc R . P C 2
C13' C 0.925(3) 0.177(2) 1.005(4) 0.069(6) Uani 0.31(2) 1 d G . P C 2
H13' H 0.9955 0.1533 1.0362 0.082 Uiso 0.31(2) 1 calc R . P C 2
C14' C 0.915(3) 0.226(2) 1.0778(16) 0.065(5) Uani 0.31(2) 1 d DG . P C 2
C15' C 0.812(4) 0.260(2) 1.033(3) 0.076(7) Uani 0.31(2) 1 d G . P C 2
H15' H 0.8055 0.2936 1.0823 0.091 Uiso 0.31(2) 1 calc R . P C 2
C16' C 0.718(3) 0.246(2) 0.915(4) 0.073(6) Uani 0.31(2) 1 d G . P C 2
H16' H 0.6474 0.2700 0.8845 0.087 Uiso 0.31(2) 1 calc R . P C 2
C17' C 1.016(3) 0.242(2) 1.205(2) 0.087(6) Uani 0.31(2) 1 d D U P C 2
H17C H 0.9952 0.2792 1.2382 0.104 Uiso 0.31(2) 1 calc R . P C 2
H17D H 1.0883 0.2499 1.1905 0.104 Uiso 0.31(2) 1 calc R . P C 2
C18' C 1.045(6) 0.192(2) 1.309(5) 0.13(2) Uani 0.31(2) 1 d D U P C 2
H18D H 0.9958 0.1978 1.3561 0.194 Uiso 0.31(2) 1 calc GR . P C 2
H18E H 1.1298 0.1949 1.3686 0.194 Uiso 0.31(2) 1 calc GR . P C 2
H18F H 1.0293 0.1524 1.2669 0.194 Uiso 0.31(2) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8383(9) 3_656 ?
Tb1 O1 2.343(6) 3_656 ?
Tb1 O1 2.387(7) . ?
Tb1 O2 2.359(7) . ?
Tb1 O3 2.318(6) . ?
Tb1 O4 2.358(6) . ?
Tb1 O5 2.331(7) . ?
Tb1 N1 2.475(8) . ?
Tb1 N2 2.716(7) . ?
O1 Tb1 2.343(6) 3_656 ?
O1 C2 1.357(10) . ?
O2 C20 1.255(11) . ?
O3 C22 1.274(11) . ?
O4 C25 1.248(12) . ?
O5 C27 1.254(11) . ?
N1 C1 1.346(12) . ?
N1 C9 1.349(12) . ?
N2 C10 1.280(13) . ?
N2 C11 1.446(10) . ?
N2 C11' 1.445(12) . ?
C1 C2 1.437(12) . ?
C1 C6 1.439(12) . ?
C2 C3 1.357(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(16) . ?
C6 C7 1.416(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.350(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(15) . ?
C9 C10 1.416(16) . ?
C10 H10 0.9500 . ?
C20 C21 1.410(15) . ?
C20 C19 1.50(4) . ?
C20 C19A 1.53(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(15) . ?
C22 C23 1.523(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 F1 1.332(16) . ?
C23 F2 1.193(18) . ?
C23 F3 1.322(19) . ?
C25 C26 1.396(15) . ?
C25 C24 1.493(9) . ?
C25 C24A 1.524(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(15) . ?
C27 C28 1.499(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 F4' 1.35(2) . ?
C28 F5' 1.33(2) . ?
C28 F6' 1.30(2) . ?
C24 F4 1.344(10) . ?
C24 F5 1.338(10) . ?
C24 F6 1.319(10) . ?
C24A F4A 1.365(10) . ?
C24A F5A 1.354(10) . ?
C24A F6A 1.340(10) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.513(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1' 1.337(10) . ?
C19 F2' 1.346(10) . ?
C19 F3' 1.346(10) . ?
C19A F1'A 1.341(10) . ?
C19A F2'A 1.345(10) . ?
C19A F3'A 1.348(10) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C17' 1.504(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.534(10) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 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 Tb1 Tb1 36.15(17) 3_656 3_656 ?
O1 Tb1 Tb1 35.39(14) . 3_656 ?
O1 Tb1 O1 71.5(3) 3_656 . ?
O1 Tb1 O2 111.7(2) 3_656 . ?
O1 Tb1 O4 87.3(2) 3_656 . ?
O1 Tb1 N1 136.8(2) 3_656 . ?
O1 Tb1 N1 67.3(2) . . ?
O1 Tb1 N2 157.3(2) 3_656 . ?
O1 Tb1 N2 129.8(2) . . ?
O2 Tb1 Tb1 94.68(17) . 3_656 ?
O2 Tb1 O1 76.6(2) . . ?
O2 Tb1 N1 71.2(2) . . ?
O2 Tb1 N2 83.9(2) . . ?
O3 Tb1 Tb1 104.76(17) . 3_656 ?
O3 Tb1 O1 125.3(2) . . ?
O3 Tb1 O1 80.2(2) . 3_656 ?
O3 Tb1 O2 71.8(2) . . ?
O3 Tb1 O4 148.3(3) . . ?
O3 Tb1 O5 78.8(2) . . ?
O3 Tb1 N1 135.6(2) . . ?
O3 Tb1 N2 89.9(2) . . ?
O4 Tb1 Tb1 80.03(16) . 3_656 ?
O4 Tb1 O1 76.6(2) . . ?
O4 Tb1 O2 139.8(2) . . ?
O4 Tb1 N1 71.1(3) . . ?
O4 Tb1 N2 90.8(2) . . ?
O5 Tb1 Tb1 118.79(17) . 3_656 ?
O5 Tb1 O1 88.5(2) . 3_656 ?
O5 Tb1 O1 143.2(2) . . ?
O5 Tb1 O2 140.2(2) . . ?
O5 Tb1 O4 71.8(2) . . ?
O5 Tb1 N1 117.4(3) . . ?
O5 Tb1 N2 69.5(2) . . ?
N1 Tb1 Tb1 101.85(17) . 3_656 ?
N1 Tb1 N2 62.6(2) . . ?
N2 Tb1 Tb1 164.09(17) . 3_656 ?
Tb1 O1 Tb1 108.5(3) 3_656 . ?
C2 O1 Tb1 130.8(5) . 3_656 ?
C2 O1 Tb1 120.1(5) . . ?
C20 O2 Tb1 137.2(7) . . ?
C22 O3 Tb1 136.3(7) . . ?
C25 O4 Tb1 135.6(6) . . ?
C27 O5 Tb1 137.8(7) . . ?
C1 N1 Tb1 116.6(5) . . ?
C1 N1 C9 119.8(9) . . ?
C9 N1 Tb1 123.5(7) . . ?
C10 N2 Tb1 114.3(7) . . ?
C10 N2 C11 120.9(11) . . ?
C10 N2 C11' 114(2) . . ?
C11 N2 Tb1 124.4(8) . . ?
C11' N2 Tb1 131.6(19) . . ?
N1 C1 C2 118.7(8) . . ?
N1 C1 C6 122.0(9) . . ?
C2 C1 C6 119.3(9) . . ?
O1 C2 C1 116.9(8) . . ?
O1 C2 C3 125.0(8) . . ?
C3 C2 C1 118.1(8) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(10) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(10) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.2(10) . . ?
C5 C6 C7 124.8(10) . . ?
C7 C6 C1 116.0(10) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(10) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(11) . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 121.1(11) . . ?
N1 C9 C10 116.6(9) . . ?
C8 C9 C10 122.0(10) . . ?
N2 C10 C9 122.3(10) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O2 C20 C21 124.0(11) . . ?
O2 C20 C19 118.7(14) . . ?
O2 C20 C19A 120.3(19) . . ?
C21 C20 C19 116.8(14) . . ?
C21 C20 C19A 114(2) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 C20 123.1(9) . . ?
C22 C21 H21 118.5 . . ?
O3 C22 C21 126.3(9) . . ?
O3 C22 C23 113.3(10) . . ?
C21 C22 C23 120.4(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C23 C22 110.6(13) . . ?
F2 C23 C22 113.0(12) . . ?
F2 C23 F1 110.8(13) . . ?
F2 C23 F3 111.6(15) . . ?
F3 C23 C22 107.1(12) . . ?
F3 C23 F1 103.3(11) . . ?
O4 C25 C26 126.8(8) . . ?
O4 C25 C24 123.4(11) . . ?
O4 C25 C24A 107.8(11) . . ?
C26 C25 C24 109.7(11) . . ?
C26 C25 C24A 124.8(11) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(10) . . ?
C27 C26 H26 119.1 . . ?
O5 C27 C26 125.1(11) . . ?
O5 C27 C28 115.7(10) . . ?
C26 C27 C28 119.2(10) . . ?
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 . . ?
F4' C28 C27 110.6(12) . . ?
F5' C28 C27 111.0(12) . . ?
F5' C28 F4' 105.5(16) . . ?
F6' C28 C27 113.8(14) . . ?
F6' C28 F4' 107.0(17) . . ?
F6' C28 F5' 108.6(15) . . ?
F4 C24 C25 104.0(17) . . ?
F5 C24 C25 121(2) . . ?
F5 C24 F4 106.2(10) . . ?
F6 C24 C25 109.8(17) . . ?
F6 C24 F4 107.3(10) . . ?
F6 C24 F5 108.0(10) . . ?
F4A C24A C25 113.3(16) . . ?
F5A C24A C25 111.6(17) . . ?
F5A C24A F4A 103.7(9) . . ?
F6A C24A C25 116.9(15) . . ?
F6A C24A F4A 104.7(9) . . ?
F6A C24A F5A 105.5(9) . . ?
C12 C11 N2 120.1(15) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N2 119.9(15) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C17 119.2(18) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 120.8(17) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 109.4 . . ?
C14 C17 H17B 109.4 . . ?
C14 C17 C18 111.2(11) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1' C19 C20 111(4) . . ?
F1' C19 F2' 110.4(12) . . ?
F1' C19 F3' 110.6(12) . . ?
F2' C19 C20 104(3) . . ?
F3' C19 C20 111(3) . . ?
F3' C19 F2' 109.9(12) . . ?
F1'A C19A C20 103(6) . . ?
F1'A C19A F2'A 110.4(14) . . ?
F1'A C19A F3'A 110.0(14) . . ?
F2'A C19A C20 114(4) . . ?
F2'A C19A F3'A 109.8(14) . . ?
F3'A C19A C20 109(4) . . ?
C12' C11' N2 114(3) . . ?
C12' C11' C16' 120.0 . . ?
C16' C11' N2 126(3) . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' C17' 121(4) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' C17' 119(4) . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C17' H17C 108.7 . . ?
C14' C17' H17D 108.7 . . ?
C14' C17' C18' 114(3) . . ?
H17C C17' H17D 107.6 . . ?
C18' C17' H17C 108.7 . . ?
C18' C17' H17D 108.7 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 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
Tb1 O1 C2 C1 -6.4(10) . . . . ?
Tb1 O1 C2 C1 163.2(6) 3_656 . . . ?
Tb1 O1 C2 C3 -16.2(12) 3_656 . . . ?
Tb1 O1 C2 C3 174.3(7) . . . . ?
Tb1 O2 C20 C21 -9.8(17) . . . . ?
Tb1 O2 C20 C19 178.7(11) . . . . ?
Tb1 O2 C20 C19A 155.0(19) . . . . ?
Tb1 O3 C22 C21 11.3(16) . . . . ?
Tb1 O3 C22 C23 -170.0(8) . . . . ?
Tb1 O4 C25 C26 -9.7(16) . . . . ?
Tb1 O4 C25 C24 174.6(10) . . . . ?
Tb1 O4 C25 C24A 161.8(9) . . . . ?
Tb1 O5 C27 C26 7.3(15) . . . . ?
Tb1 O5 C27 C28 -170.8(7) . . . . ?
Tb1 N1 C1 C2 2.0(11) . . . . ?
Tb1 N1 C1 C6 -177.0(7) . . . . ?
Tb1 N1 C9 C8 178.8(9) . . . . ?
Tb1 N1 C9 C10 5.0(14) . . . . ?
Tb1 N2 C10 C9 -8.2(14) . . . . ?
Tb1 N2 C11 C12 40.2(9) . . . . ?
Tb1 N2 C11 C16 -139.8(9) . . . . ?
Tb1 N2 C11' C12' 33(2) . . . . ?
Tb1 N2 C11' C16' -147(2) . . . . ?
O1 C2 C3 C4 177.0(9) . . . . ?
O2 C20 C21 C22 1.9(18) . . . . ?
O2 C20 C19 F1' -4(2) . . . . ?
O2 C20 C19 F2' -123(2) . . . . ?
O2 C20 C19 F3' 119.1(18) . . . . ?
O2 C20 C19A F1'A 38(2) . . . . ?
O2 C20 C19A F2'A -82(3) . . . . ?
O2 C20 C19A F3'A 155(3) . . . . ?
O3 C22 C23 F1 173.6(11) . . . . ?
O3 C22 C23 F2 48.7(17) . . . . ?
O3 C22 C23 F3 -74.6(14) . . . . ?
O4 C25 C26 C27 0.6(16) . . . . ?
O4 C25 C24 F4 -58.6(16) . . . . ?
O4 C25 C24 F5 -177.4(14) . . . . ?
O4 C25 C24 F6 55.9(17) . . . . ?
O4 C25 C24A F4A -63.7(14) . . . . ?
O4 C25 C24A F5A 179.7(11) . . . . ?
O4 C25 C24A F6A 58.1(15) . . . . ?
O5 C27 C28 F4' 77.6(15) . . . . ?
O5 C27 C28 F5' -39.1(16) . . . . ?
O5 C27 C28 F6' -162.0(14) . . . . ?
N1 C1 C2 O1 2.7(12) . . . . ?
N1 C1 C2 C3 -177.9(8) . . . . ?
N1 C1 C6 C5 179.0(10) . . . . ?
N1 C1 C6 C7 -2.9(15) . . . . ?
N1 C9 C10 N2 3.0(17) . . . . ?
N2 C11 C12 C13 -179.99(9) . . . . ?
N2 C11 C16 C15 179.99(9) . . . . ?
N2 C11' C12' C13' -179.99(9) . . . . ?
N2 C11' C16' C15' 179.99(10) . . . . ?
C1 N1 C9 C8 0.4(16) . . . . ?
C1 N1 C9 C10 -173.4(9) . . . . ?
C1 C2 C3 C4 -2.3(14) . . . . ?
C1 C6 C7 C8 2.5(18) . . . . ?
C2 C1 C6 C5 0.0(15) . . . . ?
C2 C1 C6 C7 178.1(10) . . . . ?
C2 C3 C4 C5 2.3(16) . . . . ?
C3 C4 C5 C6 -1.0(18) . . . . ?
C4 C5 C6 C1 -0.1(17) . . . . ?
C4 C5 C6 C7 -178.0(12) . . . . ?
C5 C6 C7 C8 -179.5(13) . . . . ?
C6 C1 C2 O1 -178.3(8) . . . . ?
C6 C1 C2 C3 1.2(13) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 N1 -0.7(19) . . . . ?
C7 C8 C9 C10 172.7(12) . . . . ?
C8 C9 C10 N2 -170.8(12) . . . . ?
C9 N1 C1 C2 -179.5(9) . . . . ?
C9 N1 C1 C6 1.5(14) . . . . ?
C10 N2 C11 C12 -147.6(12) . . . . ?
C10 N2 C11 C16 32.4(11) . . . . ?
C10 N2 C11' C12' -149(2) . . . . ?
C10 N2 C11' C16' 31(2) . . . . ?
C20 C21 C22 O3 -2.7(18) . . . . ?
C20 C21 C22 C23 178.7(11) . . . . ?
C21 C20 C19 F1' -176.1(17) . . . . ?
C21 C20 C19 F2' 65(2) . . . . ?
C21 C20 C19 F3' -53(2) . . . . ?
C21 C20 C19A F1'A -156(2) . . . . ?
C21 C20 C19A F2'A 85(3) . . . . ?
C21 C20 C19A F3'A -39(4) . . . . ?
C21 C22 C23 F1 -7.6(18) . . . . ?
C21 C22 C23 F2 -132.5(14) . . . . ?
C21 C22 C23 F3 104.2(14) . . . . ?
C25 C26 C27 O5 0.7(15) . . . . ?
C25 C26 C27 C28 178.8(9) . . . . ?
C26 C25 C24 F4 125.0(13) . . . . ?
C26 C25 C24 F5 6.2(18) . . . . ?
C26 C25 C24 F6 -120.5(13) . . . . ?
C26 C25 C24A F4A 108.0(14) . . . . ?
C26 C25 C24A F5A -8.6(17) . . . . ?
C26 C25 C24A F6A -130.2(13) . . . . ?
C26 C27 C28 F4' -100.7(15) . . . . ?
C26 C27 C28 F5' 142.6(13) . . . . ?
C26 C27 C28 F6' 19.8(17) . . . . ?
C24 C25 C26 C27 176.9(11) . . . . ?
C24A C25 C26 C27 -169.5(11) . . . . ?
C11 N2 C10 C9 178.9(10) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 -180.0(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 108.3(19) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C17 C18 -71.7(19) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C14 C15 C16 180.0(4) . . . . ?
C19 C20 C21 C22 173.6(13) . . . . ?
C19A C20 C21 C22 -163.7(17) . . . . ?
C11' N2 C10 C9 173.4(16) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C17' -179.9(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C17' C18' -63(5) . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C15' C14' C17' C18' 117(5) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C17' C14' C15' C16' 179.9(3) . . . . ?

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1491552'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H46 Dy2 F12 N4 O10'
_chemical_formula_sum            'C56 H46 Dy2 F12 N4 O10'
_chemical_formula_weight         1487.97
_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'
Dy Dy -0.1892 4.4098 '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'

_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                   12.287(3)
_cell_length_b                   22.050(4)
_cell_length_c                   11.404(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.696(4)
_cell_angle_gamma                90
_cell_volume                     2807.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10653
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    2.743
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35296
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.637
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6188
_reflns_number_total             6430
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.832
_refine_diff_density_min         -3.352
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.461
_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)+49.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_olex2_refinement_description    
;There are disorders in the -CF3 and -CH3 groups of the ligand
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. Restrained distances
 C24-C25 = C24A-C25
 1.5 with sigma of 0.01
 C19-F1' = C19-F2' = C19-F3' = C19A-F1'A = C19A-F2'A = C19A-F3'A
 1.35 with sigma of 0.01
 C24-F4 = C24-F5 = C24-F6 = C24A-F4A = C24A-F5A = C24A-F6A
 1.35 with sigma of 0.01
 C14-C17 = C14'-C17'
 1.5 with sigma of 0.01
 C17'-C18' = C17-C18
 1.54 with sigma of 0.01
 F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F1'A-F2'A \\sim F1'A-F3'A \\sim
F2'A-F3'A
 with sigma of 0.01
 N2-C11 \\sim N2-C11'
 with sigma of 0.01
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.01
3. Restrained planarity
 N2, C11', C12', C13', C14', C15', C16', C17'
 with sigma of 0.01
 N2, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(C24A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(F1'A)
\\sim Ueq, Uanis(F2'A) \\sim Ueq, Uanis(F3'A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17')
Uanis(C16) = Uanis(C16')
Uanis(C15) = Uanis(C15')
Uanis(C14) = Uanis(C14')
Uanis(C13) = Uanis(C13')
Uanis(C12) = Uanis(C12')
Uanis(C11) = Uanis(C11')
Uanis(F1') = Uanis(F1'A)
Uanis(C19) = Uanis(C19A)
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F4A)=Sof(F5A)=Sof(F6A)=0.5*FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F1'A)=Sof(F2'A)=Sof(F3'A)=0.5*(1-FVAR(3))
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=
 Sof(H15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(3)
 Fixed Sof: C24(0.5) C24A(0.5) C19(0.5) C19A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17'(H17C,H17D)
6.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C21(H21), C26(H26),
 C12(H12), C13(H13), C15(H15), C16(H16), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16')
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C11'(C12',C13',C14',C15',C16')
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Dy1 Dy 0.57645(5) 0.06679(2) 0.60942(6) 0.03968(18) Uani 1 1 d . . . . .
O1 O 0.4472(7) 0.0375(4) 0.3964(9) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.6793(7) 0.0968(4) 0.4869(9) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.7725(7) 0.0375(4) 0.7179(9) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.3854(7) 0.0748(4) 0.6055(10) 0.053(2) Uani 1 1 d . . . . .
O5 O 0.5977(8) 0.0654(4) 0.8202(10) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.4742(8) 0.1538(4) 0.4765(10) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.6370(8) 0.1780(4) 0.7161(10) 0.046(3) Uani 1 1 d D . . . .
C1 C 0.4037(9) 0.1423(5) 0.3524(12) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.3905(9) 0.0811(5) 0.3067(12) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.3233(11) 0.0705(7) 0.1785(16) 0.059(4) Uani 1 1 d . . . . .
H3 H 0.3188 0.0304 0.1466 0.070 Uiso 1 1 calc R . . . .
C4 C 0.2616(13) 0.1163(7) 0.0933(16) 0.057(4) Uani 1 1 d . . . . .
H4 H 0.2107 0.1065 0.0064 0.069 Uiso 1 1 calc R . . . .
C5 C 0.2731(13) 0.1748(7) 0.1325(17) 0.065(4) Uani 1 1 d . . . . .
H5 H 0.2332 0.2060 0.0723 0.078 Uiso 1 1 calc R . . . .
C6 C 0.3434(12) 0.1895(6) 0.2612(16) 0.056(4) Uani 1 1 d . . . . .
C7 C 0.3566(13) 0.2491(6) 0.3115(17) 0.068(5) Uani 1 1 d . . . . .
H7 H 0.3162 0.2819 0.2566 0.082 Uiso 1 1 calc R . . . .
C8 C 0.4273(13) 0.2593(7) 0.4383(17) 0.074(5) Uani 1 1 d . . . . .
H8 H 0.4367 0.2993 0.4719 0.089 Uiso 1 1 calc R . . . .
C9 C 0.4864(13) 0.2109(6) 0.5194(17) 0.059(4) Uani 1 1 d . . . . .
C10 C 0.5718(12) 0.2208(6) 0.6481(15) 0.057(4) Uani 1 1 d . . . . .
H10 H 0.5805 0.2603 0.6842 0.069 Uiso 1 1 calc R . . . .
C20 C 0.7798(12) 0.0866(7) 0.4854(14) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.8743(11) 0.0567(7) 0.5873(16) 0.059(4) Uani 1 1 d . . . . .
H21 H 0.9491 0.0527 0.5821 0.071 Uiso 1 1 calc R . . . .
C22 C 0.8633(11) 0.0333(6) 0.6925(14) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.9685(13) 0.0002(9) 0.7960(19) 0.074(5) Uani 1 1 d . . . . .
H23A H 1.0354 -0.0014 0.7706 0.111 Uiso 0.397(15) 1 calc R . P A 2
H23B H 0.9936 0.0219 0.8782 0.111 Uiso 0.397(15) 1 calc R . P A 2
H23C H 0.9442 -0.0411 0.8058 0.111 Uiso 0.397(15) 1 calc R . P A 2
C25 C 0.3436(10) 0.0843(5) 0.6850(14) 0.046(3) Uani 1 1 d D . . . .
C26 C 0.4091(12) 0.0839(6) 0.8218(15) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.3678 0.0906 0.8749 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5328(13) 0.0740(5) 0.8795(15) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.5986(16) 0.0754(7) 1.0254(17) 0.067(4) Uani 1 1 d . . . . .
H28A H 0.5411 0.0824 1.0631 0.101 Uiso 0.664(13) 1 calc R . P B 1
H28B H 0.6393 0.0366 1.0561 0.101 Uiso 0.664(13) 1 calc R . P B 1
H28C H 0.6578 0.1082 1.0512 0.101 Uiso 0.664(13) 1 calc R . P B 1
F1 F 1.0580(13) -0.0061(10) 0.759(2) 0.131(10) Uani 0.603(15) 1 d D . P A 1
F2 F 0.9402(15) -0.0487(8) 0.822(2) 0.138(11) Uani 0.603(15) 1 d D . P A 1
F3 F 1.0137(16) 0.0352(10) 0.8980(19) 0.137(10) Uani 0.603(15) 1 d D . P A 1
C24 C 0.2135(12) 0.0926(11) 0.652(2) 0.048(5) Uani 0.5 1 d D U P B -1
F4 F 0.185(3) 0.1419(12) 0.576(3) 0.078(11) Uani 0.332(6) 1 d D U P B -1
F5 F 0.176(4) 0.1029(15) 0.746(3) 0.087(13) Uani 0.332(6) 1 d D U P B -1
F6 F 0.151(3) 0.0460(11) 0.582(3) 0.079(10) Uani 0.332(6) 1 d D U P B -1
C24A C 0.2150(12) 0.1058(9) 0.6162(19) 0.048(5) Uani 0.5 1 d D U P B -2
F4A F 0.207(3) 0.1600(9) 0.556(3) 0.064(9) Uani 0.332(6) 1 d D U P B -2
F5A F 0.164(3) 0.1154(13) 0.700(2) 0.061(8) Uani 0.332(6) 1 d D U P B -2
F6A F 0.141(2) 0.0681(10) 0.525(2) 0.059(7) Uani 0.332(6) 1 d D U P B -2
C11 C 0.7253(12) 0.1885(7) 0.8461(7) 0.027(3) Uani 0.68(3) 1 d D U P C 1
C12 C 0.8309(17) 0.1551(9) 0.8989(17) 0.062(5) Uani 0.68(3) 1 d G . P C 1
H12 H 0.8464 0.1246 0.8491 0.074 Uiso 0.68(3) 1 calc R . P C 1
C13 C 0.9138(14) 0.1665(11) 1.0244(19) 0.074(8) Uani 0.68(3) 1 d G . P C 1
H13 H 0.9859 0.1437 1.0604 0.089 Uiso 0.68(3) 1 calc R . P C 1
C14 C 0.8911(18) 0.2112(11) 1.0973(9) 0.066(7) Uani 0.68(3) 1 d DG . P C 1
C15 C 0.786(2) 0.2445(11) 1.0446(16) 0.074(9) Uani 0.68(3) 1 d G . P C 1
H15 H 0.7701 0.2750 1.0944 0.089 Uiso 0.68(3) 1 calc R . P C 1
C16 C 0.7026(15) 0.2331(9) 0.9190(17) 0.073(8) Uani 0.68(3) 1 d G . P C 1
H16 H 0.6305 0.2559 0.8830 0.088 Uiso 0.68(3) 1 calc R . P C 1
C17 C 0.984(2) 0.2218(12) 1.2330(15) 0.093(9) Uani 0.68(3) 1 d D U P C 1
H17A H 1.0444 0.1890 1.2571 0.112 Uiso 0.68(3) 1 calc R . P C 1
H17B H 0.9448 0.2203 1.2933 0.112 Uiso 0.68(3) 1 calc R . P C 1
C18 C 1.047(3) 0.2833(11) 1.247(3) 0.096(10) Uani 0.68(3) 1 d D U P C 1
H18A H 1.0808 0.2861 1.1830 0.144 Uiso 0.68(3) 1 calc GR . P C 1
H18B H 1.1108 0.2870 1.3337 0.144 Uiso 0.68(3) 1 calc GR . P C 1
H18C H 0.9885 0.3160 1.2318 0.144 Uiso 0.68(3) 1 calc GR . P C 1
C19 C 0.807(3) 0.116(2) 0.383(6) 0.083(10) Uani 0.5 1 d D . P A -1
F1' F 0.710(4) 0.145(3) 0.296(10) 0.085(10) Uani 0.199(8) 1 d D U P A -1
F2' F 0.839(4) 0.069(2) 0.327(5) 0.082(14) Uani 0.199(8) 1 d D U P A -1
F3' F 0.899(4) 0.155(2) 0.436(6) 0.11(2) Uani 0.199(8) 1 d D U P A -1
C19A C 0.799(3) 0.097(2) 0.366(5) 0.083(10) Uani 0.5 1 d D . P A -2
F1'A F 0.731(5) 0.146(3) 0.312(11) 0.085(10) Uani 0.199(8) 1 d D U P A -2
F2'A F 0.761(5) 0.049(2) 0.286(6) 0.11(2) Uani 0.199(8) 1 d D U P A -2
F3'A F 0.915(3) 0.109(2) 0.394(6) 0.098(18) Uani 0.199(8) 1 d D U P A -2
F4' F 0.654(2) 0.1294(11) 1.063(3) 0.071(9) Uani 0.336(13) 1 d . . P B 2
F5' F 0.685(2) 0.0341(11) 1.068(2) 0.059(7) Uani 0.336(13) 1 d . . P B 2
F6' F 0.527(2) 0.0686(14) 1.080(3) 0.072(8) Uani 0.336(13) 1 d . . P B 2
C11' C 0.724(2) 0.1994(15) 0.8387(10) 0.027(3) Uani 0.32(3) 1 d D . P C 2
C12' C 0.827(4) 0.1636(19) 0.884(4) 0.062(5) Uani 0.32(3) 1 d G . P C 2
H12' H 0.8322 0.1299 0.8348 0.074 Uiso 0.32(3) 1 calc R . P C 2
C13' C 0.922(3) 0.177(3) 1.001(5) 0.074(8) Uani 0.32(3) 1 d G . P C 2
H13' H 0.9917 0.1527 1.0322 0.089 Uiso 0.32(3) 1 calc R . P C 2
C14' C 0.914(4) 0.226(3) 1.0732(19) 0.066(7) Uani 0.32(3) 1 d DG . P C 2
C15' C 0.811(5) 0.262(2) 1.028(4) 0.074(9) Uani 0.32(3) 1 d G . P C 2
H15' H 0.8061 0.2960 1.0771 0.089 Uiso 0.32(3) 1 calc R . P C 2
C16' C 0.717(3) 0.249(2) 0.911(4) 0.073(8) Uani 0.32(3) 1 d G . P C 2
H16' H 0.6466 0.2732 0.8797 0.088 Uiso 0.32(3) 1 calc R . P C 2
C17' C 1.014(4) 0.243(3) 1.200(3) 0.093(9) Uani 0.32(3) 1 d D U P C 2
H17C H 0.9887 0.2788 1.2357 0.112 Uiso 0.32(3) 1 calc R . P C 2
H17D H 1.0845 0.2551 1.1853 0.112 Uiso 0.32(3) 1 calc R . P C 2
C18' C 1.051(8) 0.192(3) 1.302(7) 0.13(3) Uani 0.32(3) 1 d D U P C 2
H18D H 0.9992 0.1933 1.3480 0.201 Uiso 0.32(3) 1 calc GR . P C 2
H18E H 1.1343 0.1980 1.3628 0.201 Uiso 0.32(3) 1 calc GR . P C 2
H18F H 1.0421 0.1529 1.2585 0.201 Uiso 0.32(3) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8099(12) 3_656 ?
Dy1 O1 2.316(8) 3_656 ?
Dy1 O1 2.370(9) . ?
Dy1 O2 2.337(9) . ?
Dy1 O3 2.294(8) . ?
Dy1 O4 2.336(8) . ?
Dy1 O5 2.307(10) . ?
Dy1 N1 2.443(10) . ?
Dy1 N2 2.700(10) . ?
O1 Dy1 2.316(8) 3_656 ?
O1 C2 1.364(13) . ?
O2 C20 1.262(15) . ?
O3 C22 1.267(14) . ?
O4 C25 1.232(15) . ?
O5 C27 1.257(15) . ?
N1 C1 1.339(15) . ?
N1 C9 1.337(15) . ?
N2 C10 1.270(16) . ?
N2 C11 1.444(13) . ?
N2 C11' 1.440(14) . ?
C1 C2 1.431(15) . ?
C1 C6 1.439(16) . ?
C2 C3 1.365(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 C7 1.42(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(19) . ?
C9 C10 1.42(2) . ?
C10 H10 0.9500 . ?
C20 C21 1.42(2) . ?
C20 C19 1.49(6) . ?
C20 C19A 1.50(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(2) . ?
C22 C23 1.52(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 F1 1.34(2) . ?
C23 F2 1.21(2) . ?
C23 F3 1.31(3) . ?
C25 C26 1.43(2) . ?
C25 C24 1.493(10) . ?
C25 C24A 1.518(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(19) . ?
C27 C28 1.52(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 F4' 1.35(3) . ?
C28 F5' 1.33(3) . ?
C28 F6' 1.28(3) . ?
C24 F4 1.345(10) . ?
C24 F5 1.343(10) . ?
C24 F6 1.328(10) . ?
C24A F4A 1.362(10) . ?
C24A F5A 1.355(10) . ?
C24A F6A 1.346(10) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.509(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1' 1.344(10) . ?
C19 F2' 1.349(10) . ?
C19 F3' 1.348(10) . ?
C19A F1'A 1.344(10) . ?
C19A F2'A 1.348(10) . ?
C19A F3'A 1.349(10) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C17' 1.501(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.536(10) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 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 Dy1 Dy1 36.1(2) 3_656 3_656 ?
O1 Dy1 Dy1 35.14(19) . 3_656 ?
O1 Dy1 O1 71.2(4) 3_656 . ?
O1 Dy1 O2 110.9(3) 3_656 . ?
O1 Dy1 O4 87.8(3) 3_656 . ?
O1 Dy1 N1 137.4(3) 3_656 . ?
O1 Dy1 N1 68.1(3) . . ?
O1 Dy1 N2 157.3(3) 3_656 . ?
O1 Dy1 N2 130.5(3) . . ?
O2 Dy1 Dy1 94.0(2) . 3_656 ?
O2 Dy1 O1 76.3(3) . . ?
O2 Dy1 N1 70.9(3) . . ?
O2 Dy1 N2 84.0(3) . . ?
O3 Dy1 Dy1 104.8(2) . 3_656 ?
O3 Dy1 O1 125.4(3) . . ?
O3 Dy1 O1 80.0(3) . 3_656 ?
O3 Dy1 O2 72.2(3) . . ?
O3 Dy1 O4 148.4(3) . . ?
O3 Dy1 O5 78.4(3) . . ?
O3 Dy1 N1 135.1(3) . . ?
O3 Dy1 N2 89.0(3) . . ?
O4 Dy1 Dy1 80.2(2) . 3_656 ?
O4 Dy1 O1 76.3(3) . . ?
O4 Dy1 O2 139.2(3) . . ?
O4 Dy1 N1 71.2(3) . . ?
O4 Dy1 N2 91.5(3) . . ?
O5 Dy1 Dy1 118.8(2) . 3_656 ?
O5 Dy1 O1 88.5(3) . 3_656 ?
O5 Dy1 O1 143.1(3) . . ?
O5 Dy1 O2 140.6(3) . . ?
O5 Dy1 O4 72.3(3) . . ?
O5 Dy1 N1 117.5(3) . . ?
O5 Dy1 N2 69.7(3) . . ?
N1 Dy1 Dy1 102.5(2) . 3_656 ?
N1 Dy1 N2 62.6(3) . . ?
N2 Dy1 Dy1 164.8(2) . 3_656 ?
Dy1 O1 Dy1 108.8(3) 3_656 . ?
C2 O1 Dy1 131.3(7) . 3_656 ?
C2 O1 Dy1 119.4(7) . . ?
C20 O2 Dy1 137.2(10) . . ?
C22 O3 Dy1 136.4(9) . . ?
C25 O4 Dy1 136.3(8) . . ?
C27 O5 Dy1 137.5(10) . . ?
C1 N1 Dy1 116.4(7) . . ?
C9 N1 Dy1 124.2(9) . . ?
C9 N1 C1 119.4(11) . . ?
C10 N2 Dy1 114.5(9) . . ?
C10 N2 C11 121.3(12) . . ?
C10 N2 C11' 111.9(18) . . ?
C11 N2 Dy1 123.7(8) . . ?
C11' N2 Dy1 133.5(15) . . ?
N1 C1 C2 119.3(10) . . ?
N1 C1 C6 122.5(12) . . ?
C2 C1 C6 118.2(12) . . ?
O1 C2 C1 116.5(10) . . ?
O1 C2 C3 125.0(11) . . ?
C3 C2 C1 118.5(11) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(13) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(15) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(14) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.9(13) . . ?
C5 C6 C7 123.8(13) . . ?
C7 C6 C1 116.2(14) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(13) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(14) . . ?
C9 C8 H8 119.9 . . ?
N1 C9 C8 121.8(15) . . ?
N1 C9 C10 116.4(12) . . ?
C8 C9 C10 121.5(13) . . ?
N2 C10 C9 121.5(13) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O2 C20 C21 122.9(14) . . ?
O2 C20 C19 118(2) . . ?
O2 C20 C19A 121(2) . . ?
C21 C20 C19 118(2) . . ?
C21 C20 C19A 116(2) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(12) . . ?
C22 C21 H21 118.4 . . ?
O3 C22 C21 126.4(13) . . ?
O3 C22 C23 113.6(13) . . ?
C21 C22 C23 119.9(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C23 C22 110.5(17) . . ?
F2 C23 C22 112.3(16) . . ?
F2 C23 F1 110.0(17) . . ?
F2 C23 F3 111.7(19) . . ?
F3 C23 C22 108.2(17) . . ?
F3 C23 F1 103.8(14) . . ?
O4 C25 C26 125.9(11) . . ?
O4 C25 C24 124.6(14) . . ?
O4 C25 C24A 109.7(13) . . ?
C26 C25 C24 109.3(13) . . ?
C26 C25 C24A 123.9(13) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(13) . . ?
C27 C26 H26 119.3 . . ?
O5 C27 C26 125.4(15) . . ?
O5 C27 C28 115.3(13) . . ?
C26 C27 C28 119.3(13) . . ?
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 . . ?
F4' C28 C27 109.6(17) . . ?
F5' C28 C27 111.3(16) . . ?
F5' C28 F4' 106(2) . . ?
F6' C28 C27 112.0(19) . . ?
F6' C28 F4' 108(2) . . ?
F6' C28 F5' 110(2) . . ?
F4 C24 C25 103(2) . . ?
F5 C24 C25 120(2) . . ?
F5 C24 F4 106.9(11) . . ?
F6 C24 C25 110(2) . . ?
F6 C24 F4 107.9(11) . . ?
F6 C24 F5 108.0(11) . . ?
F4A C24A C25 112.2(19) . . ?
F5A C24A C25 111.7(19) . . ?
F5A C24A F4A 104.9(10) . . ?
F6A C24A C25 115.5(18) . . ?
F6A C24A F4A 105.6(10) . . ?
F6A C24A F5A 106.1(10) . . ?
C12 C11 N2 121.6(14) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N2 118.4(14) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 118(2) . . ?
C15 C14 C17 122(2) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 109.2 . . ?
C14 C17 H17B 109.2 . . ?
C14 C17 C18 111.9(15) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1' C19 C20 111(5) . . ?
F1' C19 F2' 110.3(15) . . ?
F1' C19 F3' 110.6(15) . . ?
F2' C19 C20 104(4) . . ?
F3' C19 C20 110(4) . . ?
F3' C19 F2' 110.2(15) . . ?
F1'A C19A C20 104(6) . . ?
F1'A C19A F2'A 110.6(15) . . ?
F1'A C19A F3'A 110.4(15) . . ?
F2'A C19A C20 110(4) . . ?
F2'A C19A F3'A 110.2(15) . . ?
F3'A C19A C20 111(4) . . ?
C12' C11' N2 112(3) . . ?
C12' C11' C16' 120.0 . . ?
C16' C11' N2 128(3) . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' C17' 122(5) . . ?
C15' C14' C17' 118(5) . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C17' H17C 108.7 . . ?
C14' C17' H17D 108.7 . . ?
C14' C17' C18' 114(4) . . ?
H17C C17' H17D 107.6 . . ?
C18' C17' H17C 108.7 . . ?
C18' C17' H17D 108.7 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 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
Dy1 O1 C2 C1 -6.5(12) . . . . ?
Dy1 O1 C2 C1 163.9(8) 3_656 . . . ?
Dy1 O1 C2 C3 -16.3(16) 3_656 . . . ?
Dy1 O1 C2 C3 173.3(9) . . . . ?
Dy1 O2 C20 C21 -12(2) . . . . ?
Dy1 O2 C20 C19 178.6(19) . . . . ?
Dy1 O2 C20 C19A 159(2) . . . . ?
Dy1 O3 C22 C21 12(2) . . . . ?
Dy1 O3 C22 C23 -170.0(11) . . . . ?
Dy1 O4 C25 C26 -12(2) . . . . ?
Dy1 O4 C25 C24 174.1(12) . . . . ?
Dy1 O4 C25 C24A 160.0(11) . . . . ?
Dy1 O5 C27 C26 6(2) . . . . ?
Dy1 O5 C27 C28 -172.0(9) . . . . ?
Dy1 N1 C1 C2 1.4(14) . . . . ?
Dy1 N1 C1 C6 -176.4(10) . . . . ?
Dy1 N1 C9 C8 178.8(12) . . . . ?
Dy1 N1 C9 C10 5.0(19) . . . . ?
Dy1 N2 C10 C9 -8.6(18) . . . . ?
Dy1 N2 C11 C12 39.7(11) . . . . ?
Dy1 N2 C11 C16 -140.3(11) . . . . ?
Dy1 N2 C11' C12' 33(3) . . . . ?
Dy1 N2 C11' C16' -147(3) . . . . ?
O1 C2 C3 C4 175.9(11) . . . . ?
O2 C20 C21 C22 4(2) . . . . ?
O2 C20 C19 F1' -7(3) . . . . ?
O2 C20 C19 F2' -126(3) . . . . ?
O2 C20 C19 F3' 116(2) . . . . ?
O2 C20 C19A F1'A 35(3) . . . . ?
O2 C20 C19A F2'A -83(3) . . . . ?
O2 C20 C19A F3'A 154(3) . . . . ?
O3 C22 C23 F1 175.9(15) . . . . ?
O3 C22 C23 F2 53(2) . . . . ?
O3 C22 C23 F3 -71.0(19) . . . . ?
O4 C25 C26 C27 2(2) . . . . ?
O4 C25 C24 F4 -61(2) . . . . ?
O4 C25 C24 F5 -179.8(17) . . . . ?
O4 C25 C24 F6 54(2) . . . . ?
O4 C25 C24A F4A -64.0(17) . . . . ?
O4 C25 C24A F5A 178.5(13) . . . . ?
O4 C25 C24A F6A 57.1(18) . . . . ?
O5 C27 C28 F4' 77(2) . . . . ?
O5 C27 C28 F5' -39(2) . . . . ?
O5 C27 C28 F6' -163.2(19) . . . . ?
N1 C1 C2 O1 3.3(16) . . . . ?
N1 C1 C2 C3 -176.6(11) . . . . ?
N1 C1 C6 C5 178.6(13) . . . . ?
N1 C1 C6 C7 -4(2) . . . . ?
N1 C9 C10 N2 3(2) . . . . ?
N2 C11 C12 C13 -179.99(9) . . . . ?
N2 C11 C16 C15 179.99(9) . . . . ?
N2 C11' C12' C13' -179.99(9) . . . . ?
N2 C11' C16' C15' 179.98(10) . . . . ?
C1 N1 C9 C8 0(2) . . . . ?
C1 N1 C9 C10 -173.7(12) . . . . ?
C1 C2 C3 C4 -4.2(18) . . . . ?
C1 C6 C7 C8 3(2) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C2 C1 C6 C7 178.5(13) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 C7 -177.5(16) . . . . ?
C5 C6 C7 C8 -179.8(17) . . . . ?
C6 C1 C2 O1 -178.9(11) . . . . ?
C6 C1 C2 C3 1.3(17) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 N1 -1(3) . . . . ?
C7 C8 C9 C10 172.4(16) . . . . ?
C8 C9 C10 N2 -170.4(16) . . . . ?
C9 N1 C1 C2 -179.8(12) . . . . ?
C9 N1 C1 C6 2.4(19) . . . . ?
C10 N2 C11 C12 -148.5(15) . . . . ?
C10 N2 C11 C16 31.5(15) . . . . ?
C10 N2 C11' C12' -151(3) . . . . ?
C10 N2 C11' C16' 29(3) . . . . ?
C20 C21 C22 O3 -4(2) . . . . ?
C20 C21 C22 C23 178.2(15) . . . . ?
C21 C20 C19 F1' -177(2) . . . . ?
C21 C20 C19 F2' 64(3) . . . . ?
C21 C20 C19 F3' -54(3) . . . . ?
C21 C20 C19A F1'A -154(2) . . . . ?
C21 C20 C19A F2'A 88(3) . . . . ?
C21 C20 C19A F3'A -35(4) . . . . ?
C21 C22 C23 F1 -6(2) . . . . ?
C21 C22 C23 F2 -129.2(19) . . . . ?
C21 C22 C23 F3 107.1(19) . . . . ?
C25 C26 C27 O5 1(2) . . . . ?
C25 C26 C27 C28 178.8(12) . . . . ?
C26 C25 C24 F4 123.9(15) . . . . ?
C26 C25 C24 F5 5(2) . . . . ?
C26 C25 C24 F6 -121.3(16) . . . . ?
C26 C25 C24A F4A 107.8(17) . . . . ?
C26 C25 C24A F5A -9.7(19) . . . . ?
C26 C25 C24A F6A -131.1(15) . . . . ?
C26 C27 C28 F4' -101(2) . . . . ?
C26 C27 C28 F5' 142.9(18) . . . . ?
C26 C27 C28 F6' 19(2) . . . . ?
C24 C25 C26 C27 177.0(14) . . . . ?
C24A C25 C26 C27 -168.4(13) . . . . ?
C11 N2 C10 C9 178.9(12) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 -180.0(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 111(3) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C17 C18 -69(3) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C14 C15 C16 180.0(4) . . . . ?
C19 C20 C21 C22 173(2) . . . . ?
C19A C20 C21 C22 -167(2) . . . . ?
C11' N2 C10 C9 174.6(15) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C17' -179.9(4) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C13' C14' C17' C18' -57(6) . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C15' C14' C17' C18' 123(6) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C17' C14' C15' C16' 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
