# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 1832429'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# mo_jhgla025_0m
# [Y(hfac)3(N,N'-pd)]Et2O
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H9 F18 N2 O8 Y, C4 H10 O'
_chemical_formula_sum            'C31 H19 F18 N2 O9 Y'
_chemical_formula_weight         994.39
_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'
Y Y -2.7962 3.5667 '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                   9.6263(3)
_cell_length_b                   22.7963(8)
_cell_length_c                   17.0279(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.1760(10)
_cell_angle_gamma                90
_cell_volume                     3688.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1028 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.7430. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      100
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6684
_reflns_number_total             8416
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.066
_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)+(0.0890P)²+5.8620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          
;
A molecule of Et2O in the lattice is partly disordered with the oxygen and one C2H5
modelled over 2 0.5 occupied sites. Distance restratins were applied and the oxygen
was modelled with isotropic adps.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-C2EA = O11-C3E = O10-C3E = O10-C2EB
 1.43 with sigma of 0.01
 C4E-C3E \\sim C2EA-C1EA \\sim C1EB-C2EB
 with sigma of 0.02
3. Others
 Fixed Sof: H3EC(0.5) H3ED(0.5) H3EA(0.5) H3EB(0.5) C1EA(0.5) H1EA(0.5)
 H1EB(0.5) H1EC(0.5) O10(0.5) C2EA(0.5) H2EA(0.5) H2EB(0.5) O11(0.5) C1EB(0.5)
 H1ED(0.5) H1EE(0.5) H1EF(0.5) C2EB(0.5) H2EC(0.5) H2ED(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3E(H3EC,H3ED), C3E(H3EA,H3EB), C2EA(H2EA,H2EB), C2EB(H2EC,H2ED)
4.b Me refined with riding coordinates:
 C4E(H4EA,H4EB,H4EC), C1EA(H1EA,H1EB,H1EC), C1EB(H1ED,H1EE,H1EF)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C25(H25), C15(H15), C8(H8), C20(H20), C9(H9), C1(H1), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.22870(3) 0.57404(2) 0.70979(2) 0.01917(11) Uani 1 1 d . . . . .
F17 F 0.4205(3) 0.37968(11) 0.65399(14) 0.0373(6) Uani 1 1 d . . . . .
O5 O 0.3063(3) 0.55977(11) 0.58897(14) 0.0227(5) Uani 1 1 d . . . . .
F12 F -0.2064(3) 0.63470(14) 0.54812(15) 0.0494(7) Uani 1 1 d . . . . .
O8 O 0.3213(3) 0.48080(11) 0.71828(16) 0.0267(5) Uani 1 1 d . . . . .
F11 F -0.1406(3) 0.63941(13) 0.43521(14) 0.0446(6) Uani 1 1 d . . . . .
F7 F 0.3242(3) 0.61667(13) 0.40229(15) 0.0479(7) Uani 1 1 d . . . . .
O6 O 0.0318(3) 0.58301(12) 0.61327(15) 0.0254(5) Uani 1 1 d . . . . .
O3 O 0.1062(3) 0.64683(11) 0.76747(16) 0.0285(6) Uani 1 1 d . . . . .
O7 O 0.0623(3) 0.51442(11) 0.75232(15) 0.0272(6) Uani 1 1 d . . . . .
O4 O 0.2880(3) 0.66446(11) 0.66092(16) 0.0273(6) Uani 1 1 d . . . . .
F13 F -0.1018(3) 0.46870(12) 0.85547(16) 0.0480(7) Uani 1 1 d . . . . .
F8 F 0.4892(3) 0.59918(18) 0.49930(16) 0.0621(9) Uani 1 1 d . . . . .
F16 F 0.5019(3) 0.39182(14) 0.77640(17) 0.0611(9) Uani 1 1 d . . . . .
F9 F 0.3832(3) 0.52831(14) 0.43244(18) 0.0617(8) Uani 1 1 d . . . . .
O2 O 0.8728(3) 0.57527(13) 0.97087(19) 0.0395(7) Uani 1 1 d . . . . .
F4 F 0.2863(4) 0.81395(12) 0.6230(2) 0.0766(11) Uani 1 1 d . . . . .
F3 F 0.0364(4) 0.78561(13) 0.8352(2) 0.0750(11) Uani 1 1 d . . . . .
N2 N 0.4894(3) 0.58504(13) 0.75616(18) 0.0251(6) Uani 1 1 d . . . . .
F10 F -0.1995(3) 0.55671(13) 0.4785(2) 0.0717(11) Uani 1 1 d . . . . .
F15 F -0.1968(3) 0.45671(17) 0.7345(2) 0.0686(10) Uani 1 1 d . . . . .
O1 O 0.6850(3) 0.56819(13) 1.07618(18) 0.0418(8) Uani 1 1 d . . . . .
F18 F 0.3377(4) 0.32900(12) 0.7404(2) 0.0680(10) Uani 1 1 d . . . . .
N1 N 0.3064(3) 0.57240(12) 0.85849(17) 0.0223(6) Uani 1 1 d . . . . .
F6 F 0.2882(5) 0.74319(15) 0.54089(18) 0.0820(12) Uani 1 1 d . . . . .
F14 F -0.0936(4) 0.38418(13) 0.8028(3) 0.0945(15) Uani 1 1 d . . . . .
F5 F 0.4597(3) 0.75726(17) 0.6320(3) 0.0823(12) Uani 1 1 d . . . . .
C26 C 0.2769(4) 0.43073(16) 0.7309(2) 0.0261(8) Uani 1 1 d . . . . .
C12 C 0.4446(4) 0.57491(14) 0.8901(2) 0.0226(7) Uani 1 1 d . . . . .
C7 C 0.6896(4) 0.58314(16) 0.8605(2) 0.0275(8) Uani 1 1 d . . . . .
C11 C 0.5437(4) 0.58061(15) 0.8345(2) 0.0238(7) Uani 1 1 d . . . . .
F2 F -0.1162(4) 0.72231(19) 0.8002(3) 0.1111(18) Uani 1 1 d . . . . .
C4 C 0.4890(4) 0.57439(15) 0.9725(2) 0.0260(8) Uani 1 1 d . . . . .
F1 F 0.0415(7) 0.7032(2) 0.8939(2) 0.136(2) Uani 1 1 d . . . . .
C10 C 0.5790(4) 0.59209(19) 0.7042(2) 0.0322(9) Uani 1 1 d . . . . .
H10 H 0.541291 0.595071 0.649271 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1050(4) 0.70170(17) 0.7667(2) 0.0279(8) Uani 1 1 d . . . . .
C25 C 0.1461(4) 0.41631(16) 0.7494(2) 0.0289(8) Uani 1 1 d . . . . .
H25 H 0.121573 0.376241 0.754035 0.035 Uiso 1 1 calc R . . . .
C22 C -0.1341(4) 0.60567(18) 0.4998(2) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.2586(4) 0.57794(16) 0.5207(2) 0.0253(7) Uani 1 1 d . . . . .
C6 C 0.7468(4) 0.57786(16) 0.9461(3) 0.0315(9) Uani 1 1 d . . . . .
C16 C 0.2555(4) 0.71669(16) 0.6693(2) 0.0253(7) Uani 1 1 d . . . . .
C21 C 0.0175(4) 0.59401(16) 0.5398(2) 0.0255(7) Uani 1 1 d . . . . .
C15 C 0.1711(4) 0.73934(17) 0.7206(2) 0.0305(8) Uani 1 1 d . . . . .
H15 H 0.158617 0.780535 0.724080 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3849(4) 0.38214(17) 0.7260(2) 0.0322(8) Uani 1 1 d . . . . .
C8 C 0.7788(4) 0.5908(2) 0.8056(3) 0.0364(9) Uani 1 1 d . . . . .
H8 H 0.877640 0.592934 0.822368 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1204(4) 0.59510(18) 0.4920(2) 0.0287(8) Uani 1 1 d . . . . .
H20 H 0.096884 0.607793 0.438373 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7232(4) 0.5953(2) 0.7262(3) 0.0387(10) Uani 1 1 d . . . . .
H9 H 0.782848 0.600412 0.687302 0.046 Uiso 1 1 calc R . . . .
C24 C 0.0508(4) 0.45962(17) 0.7612(2) 0.0265(8) Uani 1 1 d . . . . .
C3E C 0.6124(5) 0.74447(17) 0.9412(3) 0.0420(10) Uani 1 1 d D . . . .
H3EC H 0.691998 0.756600 0.914551 0.050 Uiso 0.5 1 calc R . P A 2
H3ED H 0.588172 0.777548 0.974169 0.050 Uiso 0.5 1 calc R . P A 2
H3EA H 0.673832 0.771619 0.916993 0.050 Uiso 0.5 1 calc R . P B 1
H3EB H 0.579693 0.765077 0.986052 0.050 Uiso 0.5 1 calc R . P B 1
C1 C 0.2121(4) 0.57049(16) 0.9088(2) 0.0270(8) Uani 1 1 d . . . . .
H1 H 0.115191 0.567854 0.886845 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3895(5) 0.57348(16) 1.0225(2) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.418246 0.573759 1.078545 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6419(5) 0.57378(16) 1.0050(2) 0.0306(9) Uani 1 1 d . . . . .
C18 C 0.3650(4) 0.5806(2) 0.4629(2) 0.0355(9) Uani 1 1 d . . . . .
C2 C 0.2486(5) 0.57216(16) 0.9912(2) 0.0305(8) Uani 1 1 d . . . . .
H2 H 0.178631 0.572389 1.024723 0.037 Uiso 1 1 calc R . . . .
C23 C -0.0860(5) 0.4419(2) 0.7876(3) 0.0446(11) Uani 1 1 d . . . . .
C17 C 0.3201(5) 0.75871(19) 0.6147(3) 0.0404(10) Uani 1 1 d . . . . .
C13 C 0.0187(6) 0.7296(2) 0.8250(3) 0.0486(12) Uani 1 1 d . . . . .
C4E C 0.4888(5) 0.7283(2) 0.8808(3) 0.0490(12) Uani 1 1 d D . . . .
H4EA H 0.436752 0.763905 0.861876 0.074 Uiso 1 1 calc R . . . .
H4EB H 0.521088 0.708530 0.835986 0.074 Uiso 1 1 calc R . . . .
H4EC H 0.427042 0.701995 0.904977 0.074 Uiso 1 1 calc R . . . .
C1EA C 0.7821(12) 0.7265(6) 1.1062(6) 0.056(3) Uani 0.5 1 d D . P C 1
H1EA H 0.869992 0.736388 1.141190 0.085 Uiso 0.5 1 calc R . P C 1
H1EB H 0.719764 0.760769 1.100478 0.085 Uiso 0.5 1 calc R . P C 1
H1EC H 0.735824 0.693963 1.129374 0.085 Uiso 0.5 1 calc R . P C 1
O10 O 0.6509(6) 0.6935(2) 0.9905(3) 0.0272(12) Uiso 0.5 1 d D . P D 2
C2EA C 0.8134(11) 0.7090(4) 1.0270(5) 0.041(2) Uani 0.5 1 d D . P C 1
H2EA H 0.862463 0.741825 1.004947 0.049 Uiso 0.5 1 calc R . P C 1
H2EB H 0.878498 0.675123 1.033797 0.049 Uiso 0.5 1 calc R . P C 1
O11 O 0.6915(6) 0.6935(2) 0.9705(4) 0.0341(14) Uiso 0.5 1 d D . P C 1
C1EB C 0.8958(11) 0.7186(5) 1.0463(6) 0.047(2) Uani 0.5 1 d D . P D 2
H1ED H 0.955796 0.726833 1.097239 0.071 Uiso 0.5 1 calc R . P D 2
H1EE H 0.932488 0.684391 1.021414 0.071 Uiso 0.5 1 calc R . P D 2
H1EF H 0.895207 0.752658 1.011191 0.071 Uiso 0.5 1 calc R . P D 2
C2EB C 0.7485(10) 0.7061(4) 1.0604(5) 0.039(2) Uani 0.5 1 d D . P D 2
H2EC H 0.751064 0.672411 1.097239 0.047 Uiso 0.5 1 calc R . P D 2
H2ED H 0.713853 0.740549 1.087035 0.047 Uiso 0.5 1 calc R . P D 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
Y1 O5 2.321(2) . ?
Y1 O8 2.301(3) . ?
Y1 O6 2.311(2) . ?
Y1 O3 2.341(3) . ?
Y1 O7 2.304(3) . ?
Y1 O4 2.328(3) . ?
Y1 N2 2.520(3) . ?
Y1 N1 2.523(3) . ?
F17 C27 1.327(5) . ?
O5 C19 1.251(4) . ?
F12 C22 1.335(5) . ?
O8 C26 1.250(4) . ?
F11 C22 1.336(4) . ?
F7 C18 1.330(5) . ?
O6 C21 1.262(4) . ?
O3 C14 1.251(5) . ?
O7 C24 1.265(5) . ?
O4 C16 1.245(4) . ?
F13 C23 1.337(5) . ?
F8 C18 1.325(5) . ?
F16 C27 1.321(5) . ?
F9 C18 1.322(5) . ?
O2 C6 1.221(5) . ?
F4 C17 1.314(5) . ?
F3 C13 1.296(6) . ?
N2 C11 1.357(5) . ?
N2 C10 1.341(5) . ?
F10 C22 1.304(5) . ?
F15 C23 1.327(6) . ?
O1 C5 1.223(5) . ?
F18 C27 1.330(5) . ?
N1 C12 1.354(5) . ?
N1 C1 1.344(5) . ?
F6 C17 1.294(6) . ?
F14 C23 1.346(6) . ?
F5 C17 1.329(6) . ?
C26 C25 1.385(6) . ?
C26 C27 1.530(5) . ?
C12 C11 1.453(5) . ?
C12 C4 1.400(5) . ?
C7 C11 1.405(5) . ?
C7 C6 1.478(6) . ?
C7 C8 1.378(6) . ?
F2 C13 1.310(7) . ?
C4 C3 1.379(6) . ?
C4 C5 1.488(6) . ?
F1 C13 1.305(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(5) . ?
C14 C15 1.385(6) . ?
C14 C13 1.531(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(6) . ?
C22 C21 1.532(5) . ?
C19 C20 1.398(5) . ?
C19 C18 1.530(6) . ?
C6 C5 1.536(6) . ?
C16 C15 1.383(6) . ?
C16 C17 1.535(6) . ?
C21 C20 1.380(5) . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C20 H20 0.9500 . ?
C9 H9 0.9500 . ?
C24 C23 1.512(6) . ?
C3E H3EC 0.9900 . ?
C3E H3ED 0.9900 . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.489(6) . ?
C3E O10 1.448(6) . ?
C3E O11 1.435(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.376(6) . ?
C2 H2 0.9500 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C1EA H1EA 0.9800 . ?
C1EA H1EB 0.9800 . ?
C1EA H1EC 0.9800 . ?
C1EA C2EA 1.483(11) . ?
O10 C2EB 1.424(7) . ?
C2EA H2EA 0.9900 . ?
C2EA H2EB 0.9900 . ?
C2EA O11 1.437(8) . ?
C1EB H1ED 0.9800 . ?
C1EB H1EE 0.9800 . ?
C1EB H1EF 0.9800 . ?
C1EB C2EB 1.503(11) . ?
C2EB H2EC 0.9900 . ?
C2EB H2ED 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Y1 O3 136.58(9) . . ?
O5 Y1 O4 71.05(9) . . ?
O5 Y1 N2 81.17(10) . . ?
O5 Y1 N1 143.28(9) . . ?
O8 Y1 O5 75.52(9) . . ?
O8 Y1 O6 113.08(9) . . ?
O8 Y1 O3 147.65(9) . . ?
O8 Y1 O7 73.57(9) . . ?
O8 Y1 O4 136.54(9) . . ?
O8 Y1 N2 73.48(10) . . ?
O8 Y1 N1 82.73(9) . . ?
O6 Y1 O5 74.06(9) . . ?
O6 Y1 O3 79.91(9) . . ?
O6 Y1 O4 83.54(9) . . ?
O6 Y1 N2 151.24(10) . . ?
O6 Y1 N1 142.48(10) . . ?
O3 Y1 N2 109.95(10) . . ?
O3 Y1 N1 71.22(9) . . ?
O7 Y1 O5 122.29(9) . . ?
O7 Y1 O6 75.13(9) . . ?
O7 Y1 O3 82.19(9) . . ?
O7 Y1 O4 149.01(9) . . ?
O7 Y1 N2 131.89(10) . . ?
O7 Y1 N1 77.61(9) . . ?
O4 Y1 O3 72.01(9) . . ?
O4 Y1 N2 74.64(10) . . ?
O4 Y1 N1 108.75(9) . . ?
N2 Y1 N1 64.29(10) . . ?
C19 O5 Y1 130.9(2) . . ?
C26 O8 Y1 135.6(2) . . ?
C21 O6 Y1 132.1(2) . . ?
C14 O3 Y1 135.1(3) . . ?
C24 O7 Y1 134.3(2) . . ?
C16 O4 Y1 136.5(2) . . ?
C11 N2 Y1 120.6(2) . . ?
C10 N2 Y1 121.2(2) . . ?
C10 N2 C11 118.1(3) . . ?
C12 N1 Y1 120.9(2) . . ?
C1 N1 Y1 121.2(2) . . ?
C1 N1 C12 117.9(3) . . ?
O8 C26 C25 127.2(4) . . ?
O8 C26 C27 113.4(3) . . ?
C25 C26 C27 119.4(3) . . ?
N1 C12 C11 116.7(3) . . ?
N1 C12 C4 121.5(4) . . ?
C4 C12 C11 121.8(3) . . ?
C11 C7 C6 120.3(4) . . ?
C8 C7 C11 119.4(4) . . ?
C8 C7 C6 120.3(4) . . ?
N2 C11 C12 117.2(3) . . ?
N2 C11 C7 121.1(4) . . ?
C7 C11 C12 121.7(3) . . ?
C12 C4 C5 119.9(4) . . ?
C3 C4 C12 119.2(4) . . ?
C3 C4 C5 120.9(3) . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C9 123.5(4) . . ?
C9 C10 H10 118.2 . . ?
O3 C14 C15 128.4(4) . . ?
O3 C14 C13 114.4(4) . . ?
C15 C14 C13 117.2(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
F12 C22 F11 105.1(3) . . ?
F12 C22 C21 111.5(3) . . ?
F11 C22 C21 112.5(3) . . ?
F10 C22 F12 108.7(4) . . ?
F10 C22 F11 107.8(3) . . ?
F10 C22 C21 111.0(3) . . ?
O5 C19 C20 127.3(4) . . ?
O5 C19 C18 115.2(3) . . ?
C20 C19 C18 117.5(3) . . ?
O2 C6 C7 122.6(4) . . ?
O2 C6 C5 119.4(4) . . ?
C7 C6 C5 117.9(3) . . ?
O4 C16 C15 127.8(4) . . ?
O4 C16 C17 113.2(3) . . ?
C15 C16 C17 119.0(3) . . ?
O6 C21 C22 114.9(3) . . ?
O6 C21 C20 127.8(3) . . ?
C20 C21 C22 117.2(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
F17 C27 F18 106.1(3) . . ?
F17 C27 C26 111.0(3) . . ?
F16 C27 F17 106.7(3) . . ?
F16 C27 F18 108.3(4) . . ?
F16 C27 C26 111.1(3) . . ?
F18 C27 C26 113.2(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
O7 C24 C25 127.9(4) . . ?
O7 C24 C23 113.3(4) . . ?
C25 C24 C23 118.8(4) . . ?
H3EC C3E H3ED 108.5 . . ?
H3EA C3E H3EB 108.0 . . ?
C4E C3E H3EC 110.2 . . ?
C4E C3E H3ED 110.2 . . ?
C4E C3E H3EA 109.4 . . ?
C4E C3E H3EB 109.4 . . ?
O10 C3E H3EC 110.2 . . ?
O10 C3E H3ED 110.2 . . ?
O10 C3E C4E 107.7(4) . . ?
O11 C3E H3EA 109.4 . . ?
O11 C3E H3EB 109.4 . . ?
O11 C3E C4E 111.2(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
O1 C5 C4 121.9(4) . . ?
O1 C5 C6 119.9(4) . . ?
C4 C5 C6 118.1(3) . . ?
F7 C18 C19 112.2(3) . . ?
F8 C18 F7 107.3(4) . . ?
F8 C18 C19 111.0(3) . . ?
F9 C18 F7 107.1(3) . . ?
F9 C18 F8 107.8(4) . . ?
F9 C18 C19 111.2(4) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
F13 C23 F14 105.2(4) . . ?
F13 C23 C24 111.0(4) . . ?
F15 C23 F13 106.5(4) . . ?
F15 C23 F14 108.5(4) . . ?
F15 C23 C24 111.9(4) . . ?
F14 C23 C24 113.3(4) . . ?
F4 C17 F5 105.0(4) . . ?
F4 C17 C16 113.7(4) . . ?
F6 C17 F4 110.0(4) . . ?
F6 C17 F5 106.5(4) . . ?
F6 C17 C16 111.2(4) . . ?
F5 C17 C16 110.1(4) . . ?
F3 C13 F2 105.7(4) . . ?
F3 C13 F1 109.5(5) . . ?
F3 C13 C14 115.0(4) . . ?
F2 C13 C14 110.6(4) . . ?
F1 C13 F2 104.3(5) . . ?
F1 C13 C14 111.1(4) . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
H1EA C1EA H1EB 109.5 . . ?
H1EA C1EA H1EC 109.5 . . ?
H1EB C1EA H1EC 109.5 . . ?
C2EA C1EA H1EA 109.5 . . ?
C2EA C1EA H1EB 109.5 . . ?
C2EA C1EA H1EC 109.5 . . ?
C2EB O10 C3E 113.3(6) . . ?
C1EA C2EA H2EA 108.7 . . ?
C1EA C2EA H2EB 108.7 . . ?
H2EA C2EA H2EB 107.6 . . ?
O11 C2EA C1EA 114.3(9) . . ?
O11 C2EA H2EA 108.7 . . ?
O11 C2EA H2EB 108.7 . . ?
C3E O11 C2EA 111.4(6) . . ?
H1ED C1EB H1EE 109.5 . . ?
H1ED C1EB H1EF 109.5 . . ?
H1EE C1EB H1EF 109.5 . . ?
C2EB C1EB H1ED 109.5 . . ?
C2EB C1EB H1EE 109.5 . . ?
C2EB C1EB H1EF 109.5 . . ?
O10 C2EB C1EB 114.7(9) . . ?
O10 C2EB H2EC 108.6 . . ?
O10 C2EB H2ED 108.6 . . ?
C1EB C2EB H2EC 108.6 . . ?
C1EB C2EB H2ED 108.6 . . ?
H2EC C2EB H2ED 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O5 C19 C20 -24.0(6) . . . . ?
Y1 O5 C19 C18 156.8(3) . . . . ?
Y1 O8 C26 C25 -4.0(6) . . . . ?
Y1 O8 C26 C27 177.2(2) . . . . ?
Y1 O6 C21 C22 -170.7(2) . . . . ?
Y1 O6 C21 C20 11.2(6) . . . . ?
Y1 O3 C14 C15 8.3(6) . . . . ?
Y1 O3 C14 C13 -171.6(3) . . . . ?
Y1 O7 C24 C25 2.7(6) . . . . ?
Y1 O7 C24 C23 -177.0(3) . . . . ?
Y1 O4 C16 C15 5.4(6) . . . . ?
Y1 O4 C16 C17 -174.7(3) . . . . ?
Y1 N2 C11 C12 -5.6(4) . . . . ?
Y1 N2 C11 C7 176.1(3) . . . . ?
Y1 N2 C10 C9 -176.5(4) . . . . ?
Y1 N1 C12 C11 2.1(4) . . . . ?
Y1 N1 C12 C4 179.6(2) . . . . ?
Y1 N1 C1 C2 -177.0(3) . . . . ?
O5 C19 C20 C21 0.7(6) . . . . ?
O5 C19 C18 F7 -159.6(3) . . . . ?
O5 C19 C18 F8 -39.6(5) . . . . ?
O5 C19 C18 F9 80.5(4) . . . . ?
F12 C22 C21 O6 36.2(5) . . . . ?
F12 C22 C21 C20 -145.5(4) . . . . ?
O8 C26 C25 C24 -4.5(6) . . . . ?
O8 C26 C27 F17 -61.5(4) . . . . ?
O8 C26 C27 F16 57.2(5) . . . . ?
O8 C26 C27 F18 179.3(4) . . . . ?
F11 C22 C21 O6 154.0(3) . . . . ?
F11 C22 C21 C20 -27.7(5) . . . . ?
O6 C21 C20 C19 6.1(6) . . . . ?
O3 C14 C15 C16 -2.7(6) . . . . ?
O3 C14 C13 F3 168.3(4) . . . . ?
O3 C14 C13 F2 -72.1(5) . . . . ?
O3 C14 C13 F1 43.2(7) . . . . ?
O7 C24 C23 F13 -57.1(5) . . . . ?
O7 C24 C23 F15 61.7(5) . . . . ?
O7 C24 C23 F14 -175.3(4) . . . . ?
O4 C16 C15 C14 -4.0(6) . . . . ?
O4 C16 C17 F4 179.9(4) . . . . ?
O4 C16 C17 F6 55.1(5) . . . . ?
O4 C16 C17 F5 -62.6(5) . . . . ?
O2 C6 C5 O1 0.3(6) . . . . ?
O2 C6 C5 C4 -177.3(3) . . . . ?
N2 C10 C9 C8 0.2(7) . . . . ?
F10 C22 C21 O6 -85.1(4) . . . . ?
F10 C22 C21 C20 93.2(4) . . . . ?
N1 C12 C11 N2 2.3(5) . . . . ?
N1 C12 C11 C7 -179.5(3) . . . . ?
N1 C12 C4 C3 -2.4(5) . . . . ?
N1 C12 C4 C5 176.5(3) . . . . ?
N1 C1 C2 C3 -2.7(6) . . . . ?
C26 C25 C24 O7 5.1(6) . . . . ?
C26 C25 C24 C23 -175.3(4) . . . . ?
C12 N1 C1 C2 1.4(5) . . . . ?
C12 C4 C3 C2 1.0(5) . . . . ?
C12 C4 C5 O1 -173.5(4) . . . . ?
C12 C4 C5 C6 4.0(5) . . . . ?
C7 C6 C5 O1 178.5(4) . . . . ?
C7 C6 C5 C4 1.0(5) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C11 N2 C10 C9 -0.2(6) . . . . ?
C11 C12 C4 C3 175.0(3) . . . . ?
C11 C12 C4 C5 -6.1(5) . . . . ?
C11 C7 C6 O2 174.2(4) . . . . ?
C11 C7 C6 C5 -4.0(5) . . . . ?
C11 C7 C8 C9 -0.6(6) . . . . ?
C4 C12 C11 N2 -175.2(3) . . . . ?
C4 C12 C11 C7 3.0(5) . . . . ?
C4 C3 C2 C1 1.4(5) . . . . ?
C10 N2 C11 C12 178.0(3) . . . . ?
C10 N2 C11 C7 -0.2(5) . . . . ?
C25 C26 C27 F17 119.7(4) . . . . ?
C25 C26 C27 F16 -121.7(4) . . . . ?
C25 C26 C27 F18 0.5(5) . . . . ?
C25 C24 C23 F13 123.2(4) . . . . ?
C25 C24 C23 F15 -118.0(4) . . . . ?
C25 C24 C23 F14 5.0(6) . . . . ?
C22 C21 C20 C19 -172.0(4) . . . . ?
C6 C7 C11 N2 -179.6(3) . . . . ?
C6 C7 C11 C12 2.2(5) . . . . ?
C6 C7 C8 C9 179.6(4) . . . . ?
C15 C14 C13 F3 -11.6(6) . . . . ?
C15 C14 C13 F2 107.9(5) . . . . ?
C15 C14 C13 F1 -136.7(5) . . . . ?
C15 C16 C17 F4 -0.1(6) . . . . ?
C15 C16 C17 F6 -124.9(4) . . . . ?
C15 C16 C17 F5 117.3(4) . . . . ?
C27 C26 C25 C24 174.2(3) . . . . ?
C8 C7 C11 N2 0.6(6) . . . . ?
C8 C7 C11 C12 -177.6(4) . . . . ?
C8 C7 C6 O2 -6.0(6) . . . . ?
C8 C7 C6 C5 175.8(4) . . . . ?
C20 C19 C18 F7 21.1(5) . . . . ?
C20 C19 C18 F8 141.2(4) . . . . ?
C20 C19 C18 F9 -98.8(4) . . . . ?
C3E O10 C2EB C1EB -72.6(10) . . . . ?
C1 N1 C12 C11 -176.3(3) . . . . ?
C1 N1 C12 C4 1.2(5) . . . . ?
C3 C4 C5 O1 5.4(6) . . . . ?
C3 C4 C5 C6 -177.1(3) . . . . ?
C5 C4 C3 C2 -177.9(3) . . . . ?
C18 C19 C20 C21 179.8(4) . . . . ?
C17 C16 C15 C14 176.1(4) . . . . ?
C13 C14 C15 C16 177.2(4) . . . . ?
C4E C3E O10 C2EB -167.7(7) . . . . ?
C4E C3E O11 C2EA 178.2(7) . . . . ?
C1EA C2EA O11 C3E 74.6(11) . . . . ?

_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_2b
_database_code_depnum_ccdc_archive 'CCDC 1832432'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# 2017ncs0758
# [Gd(hfac3)(N,N'-pd)tol
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
# start Validation Reply Form

_vrf_PLAT201_2017ncs0758         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         14 Report
RESPONSE: Disorder present in a number of the CF3 groups which were
refined with isotropic adps, as was the disordered toluene molecule.
;
_vrf_RINTA01_2017ncs0758         
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystals were weakly diffracting even with an overnight data
collection on rotating anode source at the NCS.
;
_vrf_PLAT020_2017ncs0758         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.215 Report
RESPONSE: The crystals were weakly diffracting even with an overnight data
collection on rotating anode source at the NCS.
;
_vrf_PLAT084_2017ncs0758         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystals were weakly diffracting even with an overnight data
collection on rotating anode source at the NCS.
;

# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H9 F18 Gd N2 O8, C7 H8'
_chemical_formula_sum            'C34 H17 F18 Gd N2 O8'
_chemical_formula_weight         1080.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H9 N2 O8 F18 Gd'
_chemical_oxdiff_usercomment     SHOI-015
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.9683(18)
_cell_length_b                   16.576(3)
_cell_length_c                   18.018(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.338(15)
_cell_angle_gamma                90
_cell_volume                     3768.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.2240
_cell_measurement_theta_min      3.4910
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    12.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2149
_diffrn_reflns_av_unetI/netI     0.2252
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24190
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -48.00   0.50   28.00    --  -90.00  34.00-130.00   52
  2  ω    -42.00  -4.00   0.50   28.00    --  -90.00  34.00-130.00   76
  3  ω   -178.00-108.00   0.50   28.00    --  -90.00  34.00-130.00  140
  4  ω     39.00  65.00   0.50    7.00    --    0.00  34.00-130.00   52
  5  ω    -87.00  88.00   0.50    7.00    --    0.00  60.00-150.00  350
  6  ω    -82.00 -56.00   0.50    7.00    --    0.00  34.00-130.00   52
  7  ω    -19.00   6.00   0.50   28.00    --    5.00  34.00-130.00   50
  8  ω   -165.00-139.00   0.50   28.00    --  -90.00  60.00 120.00   52
  9  ω   -124.00 -97.00   0.50   28.00    --  -90.00  60.00 150.00   54
 10  ω   -172.00  -1.00   0.50   28.00    --  -90.00  29.00  90.00  342
 11  ω   -176.00-135.00   0.50   28.00    --  -90.00  29.00   0.00   82
 12  ω    -70.00 -44.00   0.50   28.00    --  -90.00  57.00 -30.00   52
 13  ω   -113.00  -8.00   0.50   28.00    --  -90.00  29.00   0.00  210
 14  ω    -44.00 -10.00   0.50   28.00    --  -90.00  60.00 150.00   68
 15  ω   -132.00  -2.00   0.50   28.00    --  -90.00  60.00 120.00  260
 16  ω    -69.00 -20.00   0.50   28.00    --  -90.00  29.00 -60.00   98
 17  ω   -161.00-108.00   0.50   28.00    --  -90.00  29.00 -60.00  106
 18  ω    -92.00 -66.00   0.50   28.00    --  -90.00  60.00 150.00   52
 19  ω   -178.00-100.00   0.50   28.00    --  -90.00  57.00 -30.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1075678000
_diffrn_orient_matrix_UB_12      0.0403295000
_diffrn_orient_matrix_UB_13      -0.0343481000
_diffrn_orient_matrix_UB_21      -0.0447406000
_diffrn_orient_matrix_UB_22      -0.0339650000
_diffrn_orient_matrix_UB_23      0.0656390000
_diffrn_orient_matrix_UB_31      0.0363981000
_diffrn_orient_matrix_UB_32      0.0766074000
_diffrn_orient_matrix_UB_33      0.0471983000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2780
_reflns_number_total             6759
_reflns_odcompleteness_completeness 97.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.1180
_refine_ls_restrained_S_all      0.990
_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)+(0.1980P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3797
_refine_special_details          
;
Several CF3 groups showed disorder and were modelled over 2 partially
occupied sites with competitively refined occupancies, suitable distance 
restraints and isotropic adps (also C27 was modelled with isotropic adps). 
The lattice toluene molecule was also disordered and modelled over
2 0.5 occupied sites with isotropic adps.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F17A-C27 \\sim F17-C27 \\sim F16A-C27 \\sim F16-C27 \\sim F18A-C27 \\sim
F18-C27
 with sigma of 0.02
 F12A-C22 \\sim F11A-C22 \\sim F12-C22 \\sim F10-C22 \\sim F11-C22 \\sim
F10A-C22 \\sim C23-F13 \\sim C23-
 F15 \\sim C23-F14 \\sim F17-C27 \\sim F18-C27 \\sim F16-C27 \\sim F13-C23
\\sim F14-C23 \\sim F15-C23 ~
 C23-F14A \\sim C23-F13A \\sim C23-F15A
 with sigma of 0.02
 F18-F16 \\sim F17-F16 \\sim F18-F17 \\sim F18A-F16A \\sim F18A-F17A \\sim
F16A-F17A \\sim F13-F15 ~
 F13-F14 \\sim F15-F14 \\sim F14A-F13A \\sim F14A-F15A \\sim F13A-F15A
 with sigma of 0.02
3. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Fixed Sof: C2S(0.5) H2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) C5S(0.5)
 H5S(0.5) C6S(0.5) H6S(0.5) C1S(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5) H7SC(0.5)
 C3T(0.5) H3T(0.5) C2T(0.5) H2T(0.5) C1T(0.5) C6T(0.5) H6T(0.5) C5T(0.5)
 H5T(0.5) C4T(0.5) H4T(0.5) C7T(0.5) H7TA(0.5) H7TB(0.5) H7TC(0.5)
4.a Me refined with riding coordinates:
 C7S(H7SA,H7SB,H7SC), C7T(H7TA,H7TB,H7TC)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20),
 C25(H25), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C3T(H3T), C2T(H2T),
  C6T(H6T), C5T(H5T), C4T(H4T)
4.c Fitted hexagon refined as free rotating group:
 C2S(C3S,C4S,C5S,C6S,C1S), C3T(C2T,C1T,C6T,C5T,C4T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.32331(9) 0.22990(8) 0.26318(6) 0.0723(5) Uani 1 1 d . . . . .
F1 F 0.6374(11) 0.3582(11) 0.2019(8) 0.125(5) Uani 1 1 d . . . . .
F2 F 0.6777(11) 0.2330(9) 0.1975(8) 0.114(5) Uani 1 1 d . . . . .
F3 F 0.7604(10) 0.3068(8) 0.2915(7) 0.101(4) Uani 1 1 d . . . . .
F4 F 0.5559(14) 0.2136(9) 0.5345(7) 0.127(5) Uani 1 1 d . . . . .
F5 F 0.6586(13) 0.3063(11) 0.5203(7) 0.139(6) Uani 1 1 d . . . . .
F6 F 0.5003(13) 0.3323(10) 0.5180(7) 0.138(6) Uani 1 1 d . . . . .
F7 F 0.1237(12) 0.0328(10) 0.3711(8) 0.134(6) Uani 1 1 d . . . . .
F8 F 0.2663(13) -0.0370(9) 0.3880(8) 0.117(5) Uani 1 1 d . . . . .
F9 F 0.1291(12) -0.0689(10) 0.3011(8) 0.128(5) Uani 1 1 d . . . . .
F10 F 0.317(2) -0.0454(15) 0.0857(13) 0.116(9) Uiso 0.61(3) 1 d D . P A 1
F11 F 0.1675(15) 0.0101(17) 0.0402(11) 0.100(8) Uiso 0.61(3) 1 d D . P A 1
F12 F 0.311(2) 0.0683(12) 0.0347(11) 0.091(7) Uiso 0.61(3) 1 d D . P A 1
F13 F 0.1274(12) 0.3405(12) 0.4435(10) 0.097(7) Uiso 0.65(2) 1 d D . P B 1
F14 F -0.0338(12) 0.3305(13) 0.3810(10) 0.103(8) Uiso 0.65(2) 1 d D . P B 1
F15 F 0.0534(19) 0.2274(11) 0.4304(15) 0.155(12) Uiso 0.65(2) 1 d D . P B 1
F16 F -0.0253(18) 0.2545(14) 0.0668(13) 0.134(10) Uiso 0.65(3) 1 d D . P C 1
F17 F -0.1295(12) 0.2195(14) 0.1344(9) 0.082(6) Uiso 0.65(3) 1 d D . P C 1
F18 F -0.0201(19) 0.1341(12) 0.1082(16) 0.166(12) Uiso 0.65(3) 1 d D . P C 1
O1 O 0.5239(13) 0.6055(9) 0.1936(8) 0.101(5) Uani 1 1 d . . . . .
O2 O 0.4427(13) 0.5539(10) 0.0484(9) 0.113(5) Uani 1 1 d . . . . .
O3 O 0.4951(12) 0.2549(9) 0.2468(8) 0.083(4) Uani 1 1 d . . . . .
O4 O 0.4358(8) 0.2484(7) 0.3858(6) 0.065(4) Uani 1 1 d . . . . .
O5 O 0.2626(11) 0.1142(10) 0.3113(8) 0.087(4) Uani 1 1 d . . . . .
O6 O 0.3166(10) 0.1286(10) 0.1691(6) 0.078(4) Uani 1 1 d . . . . .
O7 O 0.2036(11) 0.2745(8) 0.3346(6) 0.079(4) Uani 1 1 d . . . . .
O8 O 0.1459(12) 0.2224(9) 0.1827(6) 0.084(4) Uani 1 1 d . . . . .
N1 N 0.3514(11) 0.3832(9) 0.2829(8) 0.064(4) Uani 1 1 d . . . . .
N2 N 0.3168(12) 0.3146(12) 0.1455(9) 0.074(5) Uani 1 1 d . . . . .
C1 C 0.3640(17) 0.4184(16) 0.3517(14) 0.090(7) Uani 1 1 d . . . . .
H1 H 0.343552 0.388401 0.390923 0.109 Uiso 1 1 calc R . . . .
C2 C 0.4041(17) 0.4946(17) 0.3695(12) 0.092(7) Uani 1 1 d . . . . .
H2 H 0.407161 0.517722 0.418222 0.110 Uiso 1 1 calc R . . . .
C3 C 0.4392(18) 0.5354(14) 0.3148(12) 0.088(6) Uani 1 1 d . . . . .
H3 H 0.471343 0.586739 0.326339 0.105 Uiso 1 1 calc R . . . .
C4 C 0.4290(14) 0.5041(12) 0.2436(10) 0.064(5) Uani 1 1 d . . . . .
C5 C 0.4643(16) 0.5449(14) 0.1809(13) 0.076(6) Uani 1 1 d . . . . .
C6 C 0.4317(15) 0.5096(16) 0.1004(12) 0.085(7) Uani 1 1 d . . . . .
C7 C 0.3823(16) 0.4302(15) 0.0908(13) 0.089(7) Uani 1 1 d . . . . .
C8 C 0.3530(16) 0.4021(16) 0.0174(11) 0.081(6) Uani 1 1 d . . . . .
H8 H 0.366154 0.431806 -0.024586 0.097 Uiso 1 1 calc R . . . .
C9 C 0.301(2) 0.3248(18) 0.0080(12) 0.101(8) Uani 1 1 d . . . . .
H9 H 0.276320 0.300988 -0.040792 0.121 Uiso 1 1 calc R . . . .
C10 C 0.2895(15) 0.2864(14) 0.0754(11) 0.080(6) Uani 1 1 d . . . . .
H10 H 0.258384 0.234267 0.069587 0.096 Uiso 1 1 calc R . . . .
C11 C 0.3603(15) 0.3875(16) 0.1527(10) 0.080(7) Uani 1 1 d . . . . .
C12 C 0.3803(15) 0.4284(14) 0.2306(10) 0.075(6) Uani 1 1 d . . . . .
C13 C 0.6645(18) 0.2933(17) 0.2463(14) 0.087(7) Uani 1 1 d . . . . .
C14 C 0.5826(18) 0.2734(13) 0.2902(12) 0.077(6) Uani 1 1 d . . . . .
C15 C 0.6071(15) 0.2821(14) 0.3657(12) 0.096(8) Uani 1 1 d . . . . .
H15 H 0.676576 0.298544 0.390752 0.115 Uiso 1 1 calc R . . . .
C16 C 0.5315(17) 0.2674(11) 0.4089(10) 0.066(5) Uani 1 1 d . . . . .
C17 C 0.564(2) 0.2806(14) 0.4952(16) 0.088(7) Uani 1 1 d . . . . .
C18 C 0.187(2) -0.0064(19) 0.3368(14) 0.105(9) Uani 1 1 d . . . . .
C19 C 0.2221(17) 0.0484(18) 0.2813(13) 0.093(7) Uani 1 1 d . . . . .
C20 C 0.2181(17) 0.0193(15) 0.2066(12) 0.093(7) Uani 1 1 d . . . . .
H20 H 0.181906 -0.029675 0.190417 0.112 Uiso 1 1 calc R . . . .
C21 C 0.2664(16) 0.0613(15) 0.1560(13) 0.081(6) Uani 1 1 d . . . . .
C22 C 0.2655(14) 0.0239(11) 0.0793(11) 0.091(7) Uani 1 1 d D . . . .
C23 C 0.0605(13) 0.2979(11) 0.3932(11) 0.115(9) Uani 1 1 d D . . . .
C24 C 0.101(2) 0.2723(16) 0.3261(12) 0.100(8) Uani 1 1 d . . . . .
C25 C 0.025(2) 0.2498(15) 0.2609(14) 0.114(9) Uani 1 1 d . . . . .
H25 H -0.048314 0.249508 0.261354 0.137 Uiso 1 1 calc R . . . .
C26 C 0.057(2) 0.2284(15) 0.1968(13) 0.099(8) Uani 1 1 d . . . . .
C27 C -0.0316(16) 0.2100(12) 0.1266(12) 0.126(10) Uiso 1 1 d D . . . .
F10A F 0.359(2) -0.010(3) 0.083(2) 0.118(14) Uiso 0.39(3) 1 d D . P A 2
F11A F 0.250(4) 0.0784(19) 0.0247(17) 0.112(14) Uiso 0.39(3) 1 d D . P A 2
F12A F 0.200(2) -0.0383(17) 0.0618(15) 0.077(11) Uiso 0.39(3) 1 d D . P A 2
F13A F 0.055(3) 0.3796(14) 0.3827(19) 0.121(16) Uiso 0.35(2) 1 d D . P B 2
F14A F -0.0376(15) 0.278(2) 0.3941(17) 0.100(13) Uiso 0.35(2) 1 d D . P B 2
F15A F 0.1194(17) 0.2905(18) 0.4621(11) 0.067(10) Uiso 0.35(2) 1 d D . P B 2
F16A F -0.069(5) 0.2816(18) 0.100(3) 0.29(5) Uiso 0.35(3) 1 d D . P C 2
F17A F -0.113(3) 0.171(3) 0.1423(18) 0.105(15) Uiso 0.35(3) 1 d D . P C 2
F18A F -0.006(2) 0.172(2) 0.0696(15) 0.078(12) Uiso 0.35(3) 1 d D . P C 2
C2S C 0.180(4) 0.600(3) 0.159(5) 0.123(18) Uiso 0.5 1 d . . P D 1
H2S H 0.205521 0.652464 0.172732 0.147 Uiso 0.5 1 calc R . P D 1
C3S C 0.158(5) 0.548(7) 0.2136(18) 0.15(3) Uiso 0.5 1 d G . P D 1
H3S H 0.168217 0.565020 0.265084 0.183 Uiso 0.5 1 calc R . P D 1
C4S C 0.120(5) 0.470(6) 0.193(5) 0.16(3) Uiso 0.5 1 d G . P D 1
H4S H 0.105141 0.434841 0.230708 0.191 Uiso 0.5 1 calc R . P D 1
C5S C 0.105(4) 0.445(2) 0.118(6) 0.127(19) Uiso 0.5 1 d G . P D 1
H5S H 0.079368 0.392104 0.103980 0.153 Uiso 0.5 1 calc R . P D 1
C6S C 0.127(4) 0.497(4) 0.063(2) 0.099(15) Uiso 0.5 1 d G . P D 1
H6S H 0.116671 0.479547 0.011626 0.119 Uiso 0.5 1 calc R . P D 1
C1S C 0.165(4) 0.574(3) 0.083(4) 0.102(16) Uiso 0.5 1 d G . P D 1
C7S C 0.176(5) 0.620(4) 0.027(3) 0.17(3) Uiso 0.5 1 d . . P D 1
H7SA H 0.202593 0.672770 0.047064 0.255 Uiso 0.5 1 calc R . P D 1
H7SB H 0.226627 0.594736 0.001541 0.255 Uiso 0.5 1 calc R . P D 1
H7SC H 0.107459 0.626162 -0.008871 0.255 Uiso 0.5 1 calc R . P D 1
C3T C 0.174(5) 0.603(3) 0.123(5) 0.13(2) Uiso 0.5 1 d . . P E 2
H3T H 0.194839 0.655081 0.109609 0.151 Uiso 0.5 1 calc R . P E 2
C2T C 0.170(4) 0.588(3) 0.198(4) 0.127(19) Uiso 0.5 1 d G . P E 2
H2T H 0.188055 0.628883 0.236005 0.153 Uiso 0.5 1 calc R . P E 2
C1T C 0.139(4) 0.512(4) 0.2187(15) 0.085(13) Uiso 0.5 1 d G . P E 2
C6T C 0.112(3) 0.4521(18) 0.164(4) 0.083(12) Uiso 0.5 1 d G . P E 2
H6T H 0.090918 0.400401 0.177616 0.100 Uiso 0.5 1 calc R . P E 2
C5T C 0.116(4) 0.468(5) 0.089(3) 0.101(14) Uiso 0.5 1 d G . P E 2
H5T H 0.097702 0.426598 0.051220 0.121 Uiso 0.5 1 calc R . P E 2
C4T C 0.147(5) 0.543(6) 0.069(2) 0.16(3) Uiso 0.5 1 d G . P E 2
H4T H 0.149662 0.553937 0.017215 0.187 Uiso 0.5 1 calc R . P E 2
C7T C 0.111(6) 0.500(4) 0.294(4) 0.18(3) Uiso 0.5 1 d . . P E 2
H7TA H 0.134608 0.547031 0.326265 0.274 Uiso 0.5 1 calc R . P E 2
H7TB H 0.034128 0.494196 0.285618 0.274 Uiso 0.5 1 calc R . P E 2
H7TC H 0.146183 0.451531 0.317999 0.274 Uiso 0.5 1 calc R . P E 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 O1 2.841(18) 2_645 ?
Gd1 O3 2.351(14) . ?
Gd1 O4 2.370(11) . ?
Gd1 O5 2.316(16) . ?
Gd1 O6 2.373(14) . ?
Gd1 O7 2.352(12) . ?
Gd1 O8 2.423(14) . ?
Gd1 N1 2.580(15) . ?
Gd1 N2 2.529(16) . ?
F1 C13 1.34(3) . ?
F2 C13 1.37(3) . ?
F3 C13 1.34(2) . ?
F4 C17 1.33(2) . ?
F5 C17 1.28(2) . ?
F6 C17 1.32(2) . ?
F7 C18 1.31(3) . ?
F8 C18 1.31(3) . ?
F9 C18 1.35(3) . ?
F10 C22 1.322(14) . ?
F11 C22 1.324(14) . ?
F12 C22 1.325(14) . ?
F13 C23 1.307(14) . ?
F14 C23 1.310(14) . ?
F15 C23 1.360(14) . ?
F16 C27 1.324(15) . ?
F17 C27 1.318(14) . ?
F18 C27 1.319(14) . ?
O1 C5 1.26(2) . ?
O2 C6 1.22(2) . ?
O3 C14 1.26(2) . ?
O4 C16 1.26(2) . ?
O5 C19 1.28(3) . ?
O6 C21 1.29(2) . ?
O7 C24 1.30(3) . ?
O8 C26 1.24(2) . ?
N1 C1 1.35(3) . ?
N1 C12 1.32(2) . ?
N2 C10 1.32(2) . ?
N2 C11 1.33(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.37(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.36(2) . ?
C4 C5 1.48(2) . ?
C4 C12 1.40(3) . ?
C5 C6 1.53(3) . ?
C6 C7 1.46(3) . ?
C7 C8 1.37(3) . ?
C7 C11 1.40(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.44(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.41(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.53(3) . ?
C13 C14 1.50(3) . ?
C14 C15 1.33(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.41(3) . ?
C16 C17 1.53(3) . ?
C18 C19 1.50(3) . ?
C19 C20 1.42(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.40(3) . ?
C21 C22 1.51(3) . ?
C22 F10A 1.325(15) . ?
C22 F11A 1.318(15) . ?
C22 F12A 1.329(15) . ?
C23 C24 1.49(3) . ?
C23 F13A 1.366(15) . ?
C23 F14A 1.318(15) . ?
C23 F15A 1.304(14) . ?
C24 C25 1.40(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.36(3) . ?
C26 C27 1.53(3) . ?
C27 F16A 1.330(16) . ?
C27 F17A 1.325(15) . ?
C27 F18A 1.312(15) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S C1S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C6S C1S 1.3900 . ?
C1S C7S 1.30(7) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C3T H3T 0.9500 . ?
C3T C2T 1.3900 . ?
C3T C4T 1.3900 . ?
C2T H2T 0.9500 . ?
C2T C1T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.49(7) . ?
C6T H6T 0.9500 . ?
C6T C5T 1.3900 . ?
C5T H5T 0.9500 . ?
C5T C4T 1.3900 . ?
C4T H4T 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
O3 Gd1 O1 62.7(5) . 2_645 ?
O3 Gd1 O4 72.4(4) . . ?
O3 Gd1 O6 85.1(5) . . ?
O3 Gd1 O7 141.0(5) . . ?
O3 Gd1 O8 136.9(5) . . ?
O3 Gd1 N1 74.7(4) . . ?
O3 Gd1 N2 69.3(5) . . ?
O4 Gd1 O1 66.3(4) . 2_645 ?
O4 Gd1 O6 132.1(4) . . ?
O4 Gd1 O8 149.3(4) . . ?
O4 Gd1 N1 73.0(4) . . ?
O4 Gd1 N2 127.2(5) . . ?
O5 Gd1 O1 64.7(5) . 2_645 ?
O5 Gd1 O3 127.4(5) . . ?
O5 Gd1 O4 87.0(5) . . ?
O5 Gd1 O6 73.9(5) . . ?
O5 Gd1 O7 74.4(5) . . ?
O5 Gd1 O8 79.8(5) . . ?
O5 Gd1 N1 144.4(5) . . ?
O5 Gd1 N2 145.6(5) . . ?
O6 Gd1 O1 65.8(4) . 2_645 ?
O6 Gd1 O8 70.3(4) . . ?
O6 Gd1 N1 140.9(4) . . ?
O6 Gd1 N2 78.8(5) . . ?
O7 Gd1 O1 125.8(4) . 2_645 ?
O7 Gd1 O4 77.9(4) . . ?
O7 Gd1 O6 133.9(5) . . ?
O7 Gd1 O8 71.9(4) . . ?
O7 Gd1 N1 72.9(4) . . ?
O7 Gd1 N2 112.7(5) . . ?
O8 Gd1 O1 129.2(5) . 2_645 ?
O8 Gd1 N1 102.6(5) . . ?
O8 Gd1 N2 71.5(5) . . ?
N1 Gd1 O1 127.5(4) . 2_645 ?
N2 Gd1 O1 121.3(5) . 2_645 ?
N2 Gd1 N1 62.9(5) . . ?
C5 O1 Gd1 172.5(15) . 2_655 ?
C14 O3 Gd1 135.2(12) . . ?
C16 O4 Gd1 133.7(11) . . ?
C19 O5 Gd1 133.8(13) . . ?
C21 O6 Gd1 132.8(12) . . ?
C24 O7 Gd1 135.3(13) . . ?
C26 O8 Gd1 132.2(14) . . ?
C1 N1 Gd1 122.5(14) . . ?
C12 N1 Gd1 120.9(13) . . ?
C12 N1 C1 114.6(18) . . ?
C10 N2 Gd1 123.8(15) . . ?
C10 N2 C11 115.5(18) . . ?
C11 N2 Gd1 119.5(12) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 125(2) . . ?
C2 C1 H1 117.6 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 124(2) . . ?
C3 C4 C12 116.2(19) . . ?
C12 C4 C5 119.3(17) . . ?
O1 C5 C4 121(2) . . ?
O1 C5 C6 120.1(18) . . ?
C4 C5 C6 118.9(19) . . ?
O2 C6 C5 116(2) . . ?
O2 C6 C7 125(2) . . ?
C7 C6 C5 118.4(18) . . ?
C8 C7 C6 116(2) . . ?
C8 C7 C11 122(2) . . ?
C11 C7 C6 122(2) . . ?
C7 C8 H8 122.1 . . ?
C7 C8 C9 116(2) . . ?
C9 C8 H8 122.1 . . ?
C8 C9 H9 121.9 . . ?
C10 C9 C8 116(2) . . ?
C10 C9 H9 121.9 . . ?
N2 C10 C9 127(2) . . ?
N2 C10 H10 116.3 . . ?
C9 C10 H10 116.3 . . ?
N2 C11 C7 123(2) . . ?
N2 C11 C12 118.2(17) . . ?
C7 C11 C12 119(2) . . ?
N1 C12 C4 125.3(18) . . ?
N1 C12 C11 112.8(19) . . ?
C4 C12 C11 121.8(17) . . ?
F1 C13 F2 105(2) . . ?
F1 C13 C14 111.8(19) . . ?
F2 C13 C14 113(2) . . ?
F3 C13 F1 108(2) . . ?
F3 C13 F2 106.0(17) . . ?
F3 C13 C14 113(2) . . ?
O3 C14 C13 111.9(19) . . ?
O3 C14 C15 129.0(18) . . ?
C15 C14 C13 119(2) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(19) . . ?
C16 C15 H15 119.5 . . ?
O4 C16 C15 128.4(17) . . ?
O4 C16 C17 113.2(18) . . ?
C15 C16 C17 118.2(19) . . ?
F4 C17 C16 112.5(19) . . ?
F5 C17 F4 106(2) . . ?
F5 C17 F6 107(2) . . ?
F5 C17 C16 115(2) . . ?
F6 C17 F4 104(2) . . ?
F6 C17 C16 111(2) . . ?
F7 C18 F8 109(2) . . ?
F7 C18 F9 105(2) . . ?
F7 C18 C19 110(3) . . ?
F8 C18 F9 107(3) . . ?
F8 C18 C19 113(2) . . ?
F9 C18 C19 112(2) . . ?
O5 C19 C18 113(2) . . ?
O5 C19 C20 128(2) . . ?
C20 C19 C18 119(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 119.2 . . ?
O6 C21 C20 126(2) . . ?
O6 C21 C22 114.9(19) . . ?
C20 C21 C22 119(2) . . ?
F10 C22 F11 108(2) . . ?
F10 C22 F12 104(2) . . ?
F10 C22 C21 112.3(19) . . ?
F11 C22 F12 106(2) . . ?
F11 C22 C21 111.2(17) . . ?
F12 C22 C21 114.6(18) . . ?
F10A C22 C21 108(2) . . ?
F10A C22 F12A 103(3) . . ?
F11A C22 C21 112(2) . . ?
F11A C22 F10A 108(3) . . ?
F11A C22 F12A 112(3) . . ?
F12A C22 C21 113.8(19) . . ?
F13 C23 F14 109.8(15) . . ?
F13 C23 F15 103.4(14) . . ?
F13 C23 C24 114.4(17) . . ?
F14 C23 F15 105.7(14) . . ?
F14 C23 C24 118.3(18) . . ?
F15 C23 C24 103(2) . . ?
F13A C23 C24 101(2) . . ?
F14A C23 C24 118(2) . . ?
F14A C23 F13A 103.5(15) . . ?
F15A C23 C24 120.4(19) . . ?
F15A C23 F13A 103.0(15) . . ?
F15A C23 F14A 108.7(16) . . ?
O7 C24 C23 116.1(18) . . ?
O7 C24 C25 128(2) . . ?
C25 C24 C23 116(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 119(3) . . ?
C26 C25 H25 120.6 . . ?
O8 C26 C25 133(3) . . ?
O8 C26 C27 111.8(17) . . ?
C25 C26 C27 116(2) . . ?
F16 C27 C26 112.7(19) . . ?
F17 C27 F16 105.2(15) . . ?
F17 C27 F18 107.9(16) . . ?
F17 C27 C26 116.6(18) . . ?
F18 C27 F16 107.1(15) . . ?
F18 C27 C26 107(2) . . ?
F16A C27 C26 105(3) . . ?
F17A C27 C26 114(2) . . ?
F17A C27 F16A 106.0(17) . . ?
F18A C27 C26 117.5(19) . . ?
F18A C27 F16A 106.0(18) . . ?
F18A C27 F17A 107.1(17) . . ?
C3S C2S H2S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C6S C1S C2S 120.0 . . ?
C7S C1S C2S 125(7) . . ?
C7S C1S C6S 115(7) . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2T C3T H3T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C1T C7T 120(6) . . ?
C6T C1T C2T 120.0 . . ?
C6T C1T C7T 118(6) . . ?
C1T C6T H6T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 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 O3 C14 C13 -172.0(14) . . . . ?
Gd1 O3 C14 C15 3(4) . . . . ?
Gd1 O4 C16 C15 -2(3) . . . . ?
Gd1 O4 C16 C17 173.5(13) . . . . ?
Gd1 O5 C19 C18 -175.4(16) . . . . ?
Gd1 O5 C19 C20 12(4) . . . . ?
Gd1 O6 C21 C20 -16(3) . . . . ?
Gd1 O6 C21 C22 166.8(11) . . . . ?
Gd1 O7 C24 C23 171.0(13) . . . . ?
Gd1 O7 C24 C25 -10(4) . . . . ?
Gd1 O8 C26 C25 8(4) . . . . ?
Gd1 O8 C26 C27 -173.9(12) . . . . ?
Gd1 N1 C1 C2 163.4(17) . . . . ?
Gd1 N1 C12 C4 -158.8(15) . . . . ?
Gd1 N1 C12 C11 18(2) . . . . ?
Gd1 N2 C10 C9 -168.0(16) . . . . ?
Gd1 N2 C11 C7 164.6(14) . . . . ?
Gd1 N2 C11 C12 -20(2) . . . . ?
F1 C13 C14 O3 63(3) . . . . ?
F1 C13 C14 C15 -113(3) . . . . ?
F2 C13 C14 O3 -55(3) . . . . ?
F2 C13 C14 C15 129(2) . . . . ?
F3 C13 C14 O3 -174.9(19) . . . . ?
F3 C13 C14 C15 9(3) . . . . ?
F7 C18 C19 O5 54(3) . . . . ?
F7 C18 C19 C20 -133(2) . . . . ?
F8 C18 C19 O5 -69(3) . . . . ?
F8 C18 C19 C20 104(2) . . . . ?
F9 C18 C19 O5 170(2) . . . . ?
F9 C18 C19 C20 -17(4) . . . . ?
F13 C23 C24 O7 19(3) . . . . ?
F13 C23 C24 C25 -160(2) . . . . ?
F14 C23 C24 O7 150.6(19) . . . . ?
F14 C23 C24 C25 -29(3) . . . . ?
F15 C23 C24 O7 -93(2) . . . . ?
F15 C23 C24 C25 88(2) . . . . ?
O1 C5 C6 O2 -18(3) . . . . ?
O1 C5 C6 C7 167(2) . . . . ?
O2 C6 C7 C8 5(3) . . . . ?
O2 C6 C7 C11 -171.7(19) . . . . ?
O3 C14 C15 C16 3(4) . . . . ?
O4 C16 C17 F4 64(3) . . . . ?
O4 C16 C17 F5 -174.6(19) . . . . ?
O4 C16 C17 F6 -53(2) . . . . ?
O5 C19 C20 C21 3(4) . . . . ?
O6 C21 C22 F10 115(2) . . . . ?
O6 C21 C22 F11 -124(2) . . . . ?
O6 C21 C22 F12 -4(3) . . . . ?
O6 C21 C22 F10A 77(3) . . . . ?
O6 C21 C22 F11A -42(3) . . . . ?
O6 C21 C22 F12A -170(2) . . . . ?
O7 C24 C25 C26 -1(4) . . . . ?
O8 C26 C27 F16 -54(3) . . . . ?
O8 C26 C27 F17 -176.0(19) . . . . ?
O8 C26 C27 F18 63(2) . . . . ?
O8 C26 C27 F16A -101(3) . . . . ?
O8 C26 C27 F17A 143(3) . . . . ?
O8 C26 C27 F18A 17(3) . . . . ?
N1 C1 C2 C3 -4(3) . . . . ?
N2 C11 C12 N1 1(2) . . . . ?
N2 C11 C12 C4 177.9(18) . . . . ?
C1 N1 C12 C4 6(3) . . . . ?
C1 N1 C12 C11 -177.5(16) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 179.5(19) . . . . ?
C2 C3 C4 C12 0(3) . . . . ?
C3 C4 C5 O1 13(3) . . . . ?
C3 C4 C5 C6 -169.9(19) . . . . ?
C3 C4 C12 N1 -6(3) . . . . ?
C3 C4 C12 C11 177.9(18) . . . . ?
C4 C5 C6 O2 164.8(18) . . . . ?
C4 C5 C6 C7 -10(3) . . . . ?
C5 C4 C12 N1 175.3(17) . . . . ?
C5 C4 C12 C11 -1(3) . . . . ?
C5 C6 C7 C8 178.9(18) . . . . ?
C5 C6 C7 C11 3(3) . . . . ?
C6 C7 C8 C9 -178.1(19) . . . . ?
C6 C7 C11 N2 -179.0(19) . . . . ?
C6 C7 C11 C12 5(3) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C7 C11 C12 N1 176.8(17) . . . . ?
C7 C11 C12 C4 -6(3) . . . . ?
C8 C7 C11 N2 5(3) . . . . ?
C8 C7 C11 C12 -170.8(19) . . . . ?
C8 C9 C10 N2 3(3) . . . . ?
C10 N2 C11 C7 -4(3) . . . . ?
C10 N2 C11 C12 172.0(16) . . . . ?
C11 N2 C10 C9 0(3) . . . . ?
C11 C7 C8 C9 -2(3) . . . . ?
C12 N1 C1 C2 -1(3) . . . . ?
C12 C4 C5 O1 -168(2) . . . . ?
C12 C4 C5 C6 9(3) . . . . ?
C13 C14 C15 C16 177(2) . . . . ?
C14 C15 C16 O4 -3(4) . . . . ?
C14 C15 C16 C17 -178(2) . . . . ?
C15 C16 C17 F4 -120(2) . . . . ?
C15 C16 C17 F5 2(3) . . . . ?
C15 C16 C17 F6 124(2) . . . . ?
C18 C19 C20 C21 -169(2) . . . . ?
C19 C20 C21 O6 -1(4) . . . . ?
C19 C20 C21 C22 176(2) . . . . ?
C20 C21 C22 F10 -63(3) . . . . ?
C20 C21 C22 F11 58(3) . . . . ?
C20 C21 C22 F12 179(2) . . . . ?
C20 C21 C22 F10A -101(3) . . . . ?
C20 C21 C22 F11A 141(3) . . . . ?
C20 C21 C22 F12A 13(3) . . . . ?
C23 C24 C25 C26 178(2) . . . . ?
C24 C25 C26 O8 2(5) . . . . ?
C24 C25 C26 C27 -176(2) . . . . ?
C25 C26 C27 F16 124(2) . . . . ?
C25 C26 C27 F17 2(3) . . . . ?
C25 C26 C27 F18 -119(2) . . . . ?
C25 C26 C27 F16A 77(3) . . . . ?
C25 C26 C27 F17A -39(3) . . . . ?
C25 C26 C27 F18A -165(2) . . . . ?
F13A C23 C24 O7 85(2) . . . . ?
F13A C23 C24 C25 -94(3) . . . . ?
F14A C23 C24 O7 -163(2) . . . . ?
F14A C23 C24 C25 17(3) . . . . ?
F15A C23 C24 O7 -27(3) . . . . ?
F15A C23 C24 C25 154(2) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C2S C1S C6S 0.0 . . . . ?
C3S C2S C1S C7S 175(6) . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C5S C6S C1S C2S 0.0 . . . . ?
C5S C6S C1S C7S -176(5) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C3T C2T C1T C6T 0.0 . . . . ?
C3T C2T C1T C7T -166(5) . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C1T C6T C5T C4T 0.0 . . . . ?
C6T C5T C4T C3T 0.0 . . . . ?
C4T C3T C2T C1T 0.0 . . . . ?
C7T C1T C6T C5T 167(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.373
_oxdiff_exptl_absorpt_empirical_full_min 0.295
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1832431'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# 2018ncs0102
# [Gd(hfac)3(n,N'-pd} Et2O
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
# start Validation Reply Form
_vrf_PLAT971_2018ncs0102         
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From Gd1             6.43 eA-3  
RESPONSE: The largest residual peaks are all adjacent to the Gd atom. Several
possible twin laws were explored but made no improvement but may be 
the cause. Data were corrected 
for absorption through a face-indexed crystal description.
;
_vrf_PLAT973_2018ncs0102         
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       3.01 eA-3  
RESPONSE: ...
;
_vrf_PLAT213_2018ncs0102         
;
PROBLEM: Atom F4              has ADP max/min Ratio .....        4.7 prolat
RESPONSE: CF3 group with high displacement parameters but not an obvious
alternative position of disorder by rotation.
;
_vrf_PLAT972_2018ncs0102         
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Gd1            -2.75 eA-3  
RESPONSE: as above
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H9 F18 Gd N2 O8, C4 H10 O'
_chemical_formula_sum            'C31 H19 F18 Gd N2 O9'
_chemical_formula_weight         1062.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H9 O8 F18 Gd1'
_chemical_oxdiff_usercomment     SH01_015b
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                   9.6200(3)
_cell_length_b                   22.9967(6)
_cell_length_c                   17.1078(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.929(2)
_cell_angle_gamma                90
_cell_volume                     3738.87(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18136
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1290
_cell_measurement_theta_min      2.9010
_cell_oxdiff_angle_alpha         89.996(2)
_cell_oxdiff_angle_beta          98.906(3)
_cell_oxdiff_angle_gamma         89.972(2)
_cell_oxdiff_length_a            9.6215(3)
_cell_oxdiff_length_b            22.9900(6)
_cell_oxdiff_length_c            17.1092(5)
_cell_oxdiff_measurement_reflns_used 18136
_cell_oxdiff_volume              3738.87(19)
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0479
0 1 0 0.0479
1 1 1 0.0506
0 0 -1 0.1129
-3 -1 5 0.1705
1 1 5 0.0504
-3 -2 -5 0.1342

_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.9998 -0.0002 0.0137 -0.0274 -0.0036
0.0000 0.9998 0.0002 -0.0137 0.0274 0.0036
1.0005 0.9993 0.9995 -0.0832 -0.0132 0.0465
-0.0006 -0.0005 -0.9998 0.0347 0.0150 0.0181
-2.9966 -0.9939 5.0001 -0.0559 -0.0260 -0.2768
1.0031 1.0015 4.9986 -0.2222 -0.0733 -0.0259
-3.0029 -1.9991 -4.9978 0.3053 0.0970 -0.0996

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43077
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  94.00   1.00    1.60    --    5.00  72.00 -30.00  122
  2  ω      1.00  28.00   1.00    1.60    --    5.00  38.00-180.00   27
  3  ω    -17.00   9.00   1.00    1.60    --   -9.90 -72.00 -60.00   26
  4  ω     -9.00  63.00   1.00    1.60    --   -9.90  38.00  30.00   72
  5  ω    -43.00  79.00   1.00    1.60    --   -9.90  72.00 -90.00  122
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0347161000
_diffrn_orient_matrix_UB_12      -0.0137435000
_diffrn_orient_matrix_UB_13      -0.0347276000
_diffrn_orient_matrix_UB_21      -0.0255140000
_diffrn_orient_matrix_UB_22      0.0273845000
_diffrn_orient_matrix_UB_23      -0.0150406000
_diffrn_orient_matrix_UB_31      0.0609264000
_diffrn_orient_matrix_UB_32      0.0036175000
_diffrn_orient_matrix_UB_33      -0.0181297000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7233
_reflns_number_total             8526
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.745
_refine_diff_density_min         -2.717
_refine_diff_density_rms         0.330
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.130
_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)+(0.1510P)²+43.2990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2793
_refine_special_details          
;
One Me group of the Et2O molecule is modelled over 2 partially occupied sites with
occupancies 0.66/0.33 and all atoms of the Et2O refined with isotropic adps.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5E-C3E = C4E-C3E
 1.51 with sigma of 0.02
 O9-C2E \\sim O9-C3E
 with sigma of 0.02
 C4E-C3E \\sim C5E-C3E \\sim C2E-C1E
 with sigma of 0.02
3. Others
 Fixed Sof: H3EA(0.6666) H3EB(0.6666) H3EC(0.33333) H3ED(0.33333) C4E(0.6666)
 H4EA(0.6666) H4EB(0.6666) H4EC(0.6666) C5E(0.33333) H5EA(0.33333)
 H5EB(0.33333) H5EC(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C2E(H2EA,H2EB), C3E(H3EA,H3EB), C3E(H3EC,H3ED)
4.b Me refined with riding coordinates:
 C1E(H1EA,H1EB,H1EC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,H5EC)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.77484(4) 0.42544(2) 0.29286(2) 0.02726(19) Uani 1 1 d . . . . .
F1 F 0.984(2) 0.2961(5) 0.1158(7) 0.154(7) Uani 1 1 d . . . . .
F2 F 0.9747(16) 0.2140(4) 0.1722(8) 0.123(5) Uani 1 1 d . . . . .
F3 F 1.1311(15) 0.2749(6) 0.2119(11) 0.142(6) Uani 1 1 d . . . . .
F4 F 0.724(2) 0.1878(4) 0.3852(11) 0.195(10) Uani 1 1 d . . . . .
F5 F 0.5512(17) 0.2424(7) 0.3754(9) 0.150(6) Uani 1 1 d . . . . .
F6 F 0.7161(14) 0.2581(5) 0.4658(6) 0.107(4) Uani 1 1 d . . . . .
F7 F 1.2104(8) 0.3639(4) 0.4562(4) 0.073(2) Uani 1 1 d . . . . .
F8 F 1.1415(8) 0.3569(4) 0.5668(4) 0.070(2) Uani 1 1 d . . . . .
F9 F 1.2030(10) 0.4390(4) 0.5287(8) 0.102(4) Uani 1 1 d . . . . .
F10 F 0.5158(8) 0.4008(5) 0.5061(4) 0.082(3) Uani 1 1 d . . . . .
F11 F 0.6789(8) 0.3864(4) 0.6030(4) 0.068(2) Uani 1 1 d . . . . .
F12 F 0.6180(11) 0.4737(4) 0.5687(5) 0.083(3) Uani 1 1 d . . . . .
F13 F 1.1015(10) 0.5340(4) 0.1433(5) 0.075(2) Uani 1 1 d . . . . .
F14 F 1.2006(9) 0.5417(5) 0.2627(6) 0.087(3) Uani 1 1 d . . . . .
F15 F 1.1008(13) 0.6163(4) 0.2025(10) 0.136(6) Uani 1 1 d . . . . .
F16 F 0.4925(8) 0.6037(4) 0.2209(4) 0.068(2) Uani 1 1 d . . . . .
F17 F 0.6529(10) 0.6688(3) 0.2456(7) 0.090(3) Uani 1 1 d . . . . .
F18 F 0.5794(8) 0.6233(3) 0.3393(4) 0.0540(17) Uani 1 1 d . . . . .
O1 O 0.3150(11) 0.4308(4) -0.0712(5) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.1296(10) 0.4251(4) 0.0328(6) 0.065(3) Uani 1 1 d . . . . .
O3 O 0.9011(7) 0.3518(3) 0.2355(4) 0.0371(15) Uani 1 1 d . . . . .
O4 O 0.7165(7) 0.3336(3) 0.3427(4) 0.0374(15) Uani 1 1 d . . . . .
O5 O 0.9743(8) 0.4158(3) 0.3916(4) 0.0360(15) Uani 1 1 d . . . . .
O6 O 0.6984(7) 0.4402(3) 0.4152(4) 0.0328(13) Uani 1 1 d . . . . .
O7 O 0.9428(7) 0.4875(3) 0.2503(4) 0.0361(14) Uani 1 1 d . . . . .
O8 O 0.6793(7) 0.5196(3) 0.2820(4) 0.0355(14) Uani 1 1 d . . . . .
N1 N 0.6938(8) 0.4268(3) 0.1416(4) 0.0268(15) Uani 1 1 d . . . . .
N2 N 0.5105(9) 0.4146(4) 0.2467(5) 0.0345(17) Uani 1 1 d . . . . .
C1 C 0.7897(12) 0.4307(5) 0.0928(6) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.886471 0.433969 0.114435 0.048 Uiso 1 1 calc R . . . .
C2 C 0.7504(14) 0.4300(5) 0.0108(6) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.819800 0.431830 -0.023049 0.053 Uiso 1 1 calc R . . . .
C3 C 0.6109(14) 0.4267(4) -0.0204(6) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.582276 0.427085 -0.076060 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5103(13) 0.4227(4) 0.0308(6) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.3597(16) 0.4211(7) -0.0006(8) 0.063(4) Uani 1 1 d . . . . .
C6 C 0.2554(15) 0.4191(6) 0.0588(8) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.3129(12) 0.4146(5) 0.1435(7) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.2235(11) 0.4094(6) 0.1983(8) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.124642 0.407933 0.181718 0.062 Uiso 1 1 calc R . . . .
C9 C 0.2779(13) 0.4065(6) 0.2767(8) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.217713 0.402534 0.315484 0.064 Uiso 1 1 calc R . . . .
C10 C 0.4199(11) 0.4092(5) 0.2984(6) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.456796 0.407158 0.353103 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4567(11) 0.4173(4) 0.1693(6) 0.0333(19) Uani 1 1 d . . . . .
C12 C 0.5564(11) 0.4221(4) 0.1126(6) 0.036(2) Uani 1 1 d . . . . .
C13 C 1.002(2) 0.2702(6) 0.1858(11) 0.084(6) Uani 1 1 d . . . . .
C14 C 0.9079(14) 0.2980(5) 0.2398(7) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.8473(18) 0.2617(6) 0.2899(9) 0.070(4) Uani 1 1 d . . . . .
H15 H 0.868572 0.221371 0.291086 0.084 Uiso 1 1 calc R . . . .
C16 C 0.7558(14) 0.2834(5) 0.3383(7) 0.049(3) Uani 1 1 d . . . . .
C17 C 0.694(2) 0.2412(6) 0.3940(10) 0.078(5) Uani 1 1 d . . . . .
C18 C 1.1381(11) 0.3906(5) 0.5040(6) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.9873(11) 0.4046(4) 0.4644(5) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.8823(11) 0.4041(5) 0.5122(6) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.904012 0.391041 0.565396 0.048 Uiso 1 1 calc R . . . .
C21 C 0.7455(11) 0.4227(4) 0.4832(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.6387(13) 0.4208(6) 0.5411(6) 0.048(3) Uani 1 1 d . . . . .
C23 C 1.0883(16) 0.5592(6) 0.2119(9) 0.060(3) Uani 1 1 d . . . . .
C24 C 0.9515(11) 0.5416(4) 0.2388(5) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.8529(12) 0.5833(4) 0.2467(6) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.875246 0.623001 0.239287 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7206(11) 0.5693(4) 0.2655(5) 0.0325(19) Uani 1 1 d . . . . .
C27 C 0.6116(12) 0.6167(4) 0.2675(6) 0.040(2) Uani 1 1 d . . . . .
O9 O 0.341(2) 0.3117(9) 0.0323(11) 0.148(7) Uiso 1 1 d D . . . .
C1E C 0.541(3) 0.2622(14) 0.1314(17) 0.151(11) Uiso 1 1 d D . . . .
H1EA H 0.575194 0.224200 0.152012 0.227 Uiso 1 1 calc R . . . .
H1EB H 0.613211 0.281290 0.106185 0.227 Uiso 1 1 calc R . . . .
H1EC H 0.518617 0.286360 0.175020 0.227 Uiso 1 1 calc R . . . .
C2E C 0.412(2) 0.2540(9) 0.0724(13) 0.100(6) Uiso 1 1 d D . . . .
H2EA H 0.341389 0.233419 0.098549 0.120 Uiso 1 1 calc R . . . .
H2EB H 0.435670 0.228366 0.029942 0.120 Uiso 1 1 calc R . . . .
C3E C 0.212(2) 0.3050(11) -0.0410(14) 0.111(7) Uiso 1 1 d D . . . .
H3EA H 0.127873 0.290168 -0.020863 0.133 Uiso 0.6666 1 calc R . P A 1
H3EB H 0.188900 0.343701 -0.064834 0.133 Uiso 0.6666 1 calc R . P A 1
H3EC H 0.191878 0.344207 -0.063847 0.133 Uiso 0.3333 1 calc R . P B 2
H3ED H 0.247223 0.281216 -0.082094 0.133 Uiso 0.3333 1 calc R . P B 2
C4E C 0.249(8) 0.265(3) -0.103(4) 0.27(4) Uiso 0.6666 1 d D . P C 1
H4EA H 0.168828 0.261860 -0.146014 0.402 Uiso 0.6666 1 calc R . P C 1
H4EB H 0.330971 0.279660 -0.123787 0.402 Uiso 0.6666 1 calc R . P C 1
H4EC H 0.269970 0.226149 -0.079834 0.402 Uiso 0.6666 1 calc R . P C 1
C5E C 0.076(8) 0.279(6) -0.027(9) 0.25(7) Uiso 0.3333 1 d D . P C 2
H5EA H 0.010093 0.278412 -0.077098 0.377 Uiso 0.3333 1 calc R . P C 2
H5EB H 0.091459 0.239607 -0.006858 0.377 Uiso 0.3333 1 calc R . P C 2
H5EC H 0.035784 0.302972 0.011498 0.377 Uiso 0.3333 1 calc R . 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 O3 2.382(7) . ?
Gd1 O4 2.376(7) . ?
Gd1 O5 2.361(7) . ?
Gd1 O6 2.349(6) . ?
Gd1 O7 2.355(6) . ?
Gd1 O8 2.349(7) . ?
Gd1 N1 2.585(8) . ?
Gd1 N2 2.555(9) . ?
F1 C13 1.32(2) . ?
F2 C13 1.332(19) . ?
F3 C13 1.26(3) . ?
F4 C17 1.278(17) . ?
F5 C17 1.36(2) . ?
F6 C17 1.274(17) . ?
F7 C18 1.306(13) . ?
F8 C18 1.321(13) . ?
F9 C18 1.314(15) . ?
F10 C22 1.323(15) . ?
F11 C22 1.329(13) . ?
F12 C22 1.331(15) . ?
F13 C23 1.332(16) . ?
F14 C23 1.339(19) . ?
F15 C23 1.331(15) . ?
F16 C27 1.324(13) . ?
F17 C27 1.334(12) . ?
F18 C27 1.321(12) . ?
O1 C5 1.237(15) . ?
O2 C6 1.230(17) . ?
O3 C14 1.240(13) . ?
O4 C16 1.222(13) . ?
O5 C19 1.259(11) . ?
O6 C21 1.247(12) . ?
O7 C24 1.264(12) . ?
O8 C26 1.256(11) . ?
N1 C1 1.340(13) . ?
N1 C12 1.341(13) . ?
N2 C10 1.341(13) . ?
N2 C11 1.346(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(17) . ?
C4 C5 1.466(19) . ?
C4 C12 1.401(14) . ?
C5 C6 1.54(2) . ?
C6 C7 1.472(17) . ?
C7 C8 1.372(17) . ?
C7 C11 1.387(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.471(14) . ?
C13 C14 1.527(16) . ?
C14 C15 1.388(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(17) . ?
C16 C17 1.545(16) . ?
C18 C19 1.537(15) . ?
C19 C20 1.396(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(15) . ?
C21 C22 1.535(15) . ?
C23 C24 1.515(16) . ?
C24 C25 1.371(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(15) . ?
C26 C27 1.517(14) . ?
O9 C2E 1.60(2) . ?
O9 C3E 1.62(2) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C2E 1.483(19) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E H3EC 0.9900 . ?
C3E H3ED 0.9900 . ?
C3E C4E 1.490(16) . ?
C3E C5E 1.492(16) . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 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
O3 Gd1 N1 72.0(2) . . ?
O3 Gd1 N2 110.5(3) . . ?
O4 Gd1 O3 71.3(2) . . ?
O4 Gd1 N1 108.6(2) . . ?
O4 Gd1 N2 75.3(3) . . ?
O5 Gd1 O3 79.5(2) . . ?
O5 Gd1 O4 82.6(2) . . ?
O5 Gd1 N1 143.4(2) . . ?
O5 Gd1 N2 150.6(2) . . ?
O6 Gd1 O3 136.1(2) . . ?
O6 Gd1 O4 71.6(2) . . ?
O6 Gd1 O5 73.0(2) . . ?
O6 Gd1 O7 120.9(2) . . ?
O6 Gd1 O8 76.4(2) . . ?
O6 Gd1 N1 143.4(2) . . ?
O6 Gd1 N2 81.7(2) . . ?
O7 Gd1 O3 83.4(2) . . ?
O7 Gd1 O4 149.4(2) . . ?
O7 Gd1 O5 76.0(2) . . ?
O7 Gd1 N1 78.3(2) . . ?
O7 Gd1 N2 131.4(3) . . ?
O8 Gd1 O3 147.3(2) . . ?
O8 Gd1 O4 137.4(2) . . ?
O8 Gd1 O5 114.0(2) . . ?
O8 Gd1 O7 72.3(2) . . ?
O8 Gd1 N1 81.7(2) . . ?
O8 Gd1 N2 72.9(2) . . ?
N2 Gd1 N1 63.9(2) . . ?
C14 O3 Gd1 135.2(7) . . ?
C16 O4 Gd1 136.5(7) . . ?
C19 O5 Gd1 132.2(7) . . ?
C21 O6 Gd1 131.7(6) . . ?
C24 O7 Gd1 135.2(6) . . ?
C26 O8 Gd1 136.3(6) . . ?
C1 N1 Gd1 119.6(7) . . ?
C1 N1 C12 120.6(9) . . ?
C12 N1 Gd1 119.7(6) . . ?
C10 N2 Gd1 121.6(7) . . ?
C10 N2 C11 117.5(9) . . ?
C11 N2 Gd1 120.8(6) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.3(11) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(10) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.7(10) . . ?
C12 C4 C3 118.8(11) . . ?
C12 C4 C5 120.5(11) . . ?
O1 C5 C4 121.8(14) . . ?
O1 C5 C6 119.2(13) . . ?
C4 C5 C6 117.9(11) . . ?
O2 C6 C5 117.7(12) . . ?
O2 C6 C7 124.1(14) . . ?
C7 C6 C5 118.0(12) . . ?
C8 C7 C6 119.9(11) . . ?
C8 C7 C11 119.1(10) . . ?
C11 C7 C6 121.0(11) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(10) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(11) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 123.6(10) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C7 121.6(10) . . ?
N2 C11 C12 117.5(9) . . ?
C7 C11 C12 120.9(9) . . ?
N1 C12 C4 120.6(10) . . ?
N1 C12 C11 117.9(8) . . ?
C4 C12 C11 121.5(10) . . ?
F1 C13 F2 106.5(16) . . ?
F1 C13 C14 110.7(13) . . ?
F2 C13 C14 113.3(14) . . ?
F3 C13 F1 105.1(17) . . ?
F3 C13 F2 107.4(15) . . ?
F3 C13 C14 113.2(16) . . ?
O3 C14 C13 114.4(11) . . ?
O3 C14 C15 127.9(11) . . ?
C15 C14 C13 117.7(11) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(11) . . ?
C16 C15 H15 119.4 . . ?
O4 C16 C15 127.3(11) . . ?
O4 C16 C17 113.7(10) . . ?
C15 C16 C17 119.0(11) . . ?
F4 C17 F5 103.5(17) . . ?
F4 C17 C16 114.4(12) . . ?
F5 C17 C16 108.5(15) . . ?
F6 C17 F4 113.4(17) . . ?
F6 C17 F5 103.6(14) . . ?
F6 C17 C16 112.3(12) . . ?
F7 C18 F8 106.6(10) . . ?
F7 C18 F9 109.1(11) . . ?
F7 C18 C19 112.3(9) . . ?
F8 C18 C19 112.6(9) . . ?
F9 C18 F8 106.5(10) . . ?
F9 C18 C19 109.5(10) . . ?
O5 C19 C18 115.0(9) . . ?
O5 C19 C20 127.7(10) . . ?
C20 C19 C18 117.3(9) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(9) . . ?
C21 C20 H20 119.5 . . ?
O6 C21 C20 128.0(9) . . ?
O6 C21 C22 115.4(9) . . ?
C20 C21 C22 116.6(9) . . ?
F10 C22 F11 106.4(11) . . ?
F10 C22 F12 107.8(11) . . ?
F10 C22 C21 111.0(9) . . ?
F11 C22 F12 107.6(9) . . ?
F11 C22 C21 113.0(9) . . ?
F12 C22 C21 110.7(10) . . ?
F13 C23 F14 105.3(12) . . ?
F13 C23 C24 111.0(11) . . ?
F14 C23 C24 112.0(11) . . ?
F15 C23 F13 107.4(12) . . ?
F15 C23 F14 107.2(13) . . ?
F15 C23 C24 113.5(11) . . ?
O7 C24 C23 113.1(10) . . ?
O7 C24 C25 127.6(9) . . ?
C25 C24 C23 119.3(10) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(9) . . ?
C26 C25 H25 119.0 . . ?
O8 C26 C25 126.3(9) . . ?
O8 C26 C27 113.9(9) . . ?
C25 C26 C27 119.8(8) . . ?
F16 C27 F17 107.5(9) . . ?
F16 C27 C26 111.1(8) . . ?
F17 C27 C26 113.7(9) . . ?
F18 C27 F16 106.3(9) . . ?
F18 C27 F17 106.3(9) . . ?
F18 C27 C26 111.5(8) . . ?
C2E O9 C3E 118.6(18) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
O9 C2E H2EA 108.2 . . ?
O9 C2E H2EB 108.2 . . ?
C1E C2E O9 117(2) . . ?
C1E C2E H2EA 108.2 . . ?
C1E C2E H2EB 108.2 . . ?
H2EA C2E H2EB 107.3 . . ?
O9 C3E H3EA 109.2 . . ?
O9 C3E H3EB 109.2 . . ?
O9 C3E H3EC 107.4 . . ?
O9 C3E H3ED 107.4 . . ?
H3EA C3E H3EB 107.9 . . ?
H3EC C3E H3ED 106.9 . . ?
C4E C3E O9 112(4) . . ?
C4E C3E H3EA 109.2 . . ?
C4E C3E H3EB 109.2 . . ?
C5E C3E O9 120(6) . . ?
C5E C3E H3EC 107.4 . . ?
C5E C3E H3ED 107.4 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C3E C5E H5EA 109.5 . . ?
C3E C5E H5EB 109.5 . . ?
C3E C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 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 O3 C14 C13 176.5(11) . . . . ?
Gd1 O3 C14 C15 -7(2) . . . . ?
Gd1 O4 C16 C15 -9(2) . . . . ?
Gd1 O4 C16 C17 171.5(10) . . . . ?
Gd1 O5 C19 C18 168.6(7) . . . . ?
Gd1 O5 C19 C20 -12.4(16) . . . . ?
Gd1 O6 C21 C20 22.3(15) . . . . ?
Gd1 O6 C21 C22 -156.8(7) . . . . ?
Gd1 O7 C24 C23 178.9(8) . . . . ?
Gd1 O7 C24 C25 -2.3(16) . . . . ?
Gd1 O8 C26 C25 -0.1(15) . . . . ?
Gd1 O8 C26 C27 -179.8(6) . . . . ?
Gd1 N1 C1 C2 178.3(8) . . . . ?
Gd1 N1 C12 C4 -179.9(7) . . . . ?
Gd1 N1 C12 C11 0.9(11) . . . . ?
Gd1 N2 C10 C9 176.4(10) . . . . ?
Gd1 N2 C11 C7 -176.5(7) . . . . ?
Gd1 N2 C11 C12 4.5(11) . . . . ?
F1 C13 C14 O3 -41(2) . . . . ?
F1 C13 C14 C15 142.4(18) . . . . ?
F2 C13 C14 O3 -160.3(15) . . . . ?
F2 C13 C14 C15 23(2) . . . . ?
F3 C13 C14 O3 77.1(18) . . . . ?
F3 C13 C14 C15 -99.8(18) . . . . ?
F7 C18 C19 O5 -33.2(14) . . . . ?
F7 C18 C19 C20 147.7(10) . . . . ?
F8 C18 C19 O5 -153.6(10) . . . . ?
F8 C18 C19 C20 27.3(14) . . . . ?
F9 C18 C19 O5 88.2(12) . . . . ?
F9 C18 C19 C20 -91.0(13) . . . . ?
F13 C23 C24 O7 61.3(15) . . . . ?
F13 C23 C24 C25 -117.7(12) . . . . ?
F14 C23 C24 O7 -56.1(14) . . . . ?
F14 C23 C24 C25 125.0(12) . . . . ?
F15 C23 C24 O7 -177.6(13) . . . . ?
F15 C23 C24 C25 3.4(19) . . . . ?
O1 C5 C6 O2 3(2) . . . . ?
O1 C5 C6 C7 -172.6(12) . . . . ?
O2 C6 C7 C8 8(2) . . . . ?
O2 C6 C7 C11 -169.7(12) . . . . ?
O3 C14 C15 C16 6(3) . . . . ?
O4 C16 C17 F4 174.4(18) . . . . ?
O4 C16 C17 F5 59.4(16) . . . . ?
O4 C16 C17 F6 -55(2) . . . . ?
O5 C19 C20 C21 -6.4(17) . . . . ?
O6 C21 C22 F10 41.3(14) . . . . ?
O6 C21 C22 F11 160.7(10) . . . . ?
O6 C21 C22 F12 -78.4(12) . . . . ?
O7 C24 C25 C26 -3.8(17) . . . . ?
O8 C26 C27 F16 -55.0(11) . . . . ?
O8 C26 C27 F17 -176.5(9) . . . . ?
O8 C26 C27 F18 63.4(11) . . . . ?
N1 C1 C2 C3 1.6(16) . . . . ?
N2 C11 C12 N1 -3.5(13) . . . . ?
N2 C11 C12 C4 177.3(9) . . . . ?
C1 N1 C12 C4 -1.7(13) . . . . ?
C1 N1 C12 C11 179.2(8) . . . . ?
C1 C2 C3 C4 -1.4(15) . . . . ?
C2 C3 C4 C5 177.9(11) . . . . ?
C2 C3 C4 C12 -0.1(14) . . . . ?
C3 C4 C5 O1 -9.8(19) . . . . ?
C3 C4 C5 C6 -177.6(11) . . . . ?
C3 C4 C12 N1 1.7(14) . . . . ?
C3 C4 C12 C11 -179.2(9) . . . . ?
C4 C5 C6 O2 171.1(12) . . . . ?
C4 C5 C6 C7 -4.4(18) . . . . ?
C5 C4 C12 N1 -176.4(10) . . . . ?
C5 C4 C12 C11 2.7(15) . . . . ?
C5 C6 C7 C8 -176.3(12) . . . . ?
C5 C6 C7 C11 5.6(18) . . . . ?
C6 C7 C8 C9 -178.7(13) . . . . ?
C6 C7 C11 N2 178.4(10) . . . . ?
C6 C7 C11 C12 -2.6(15) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C7 C11 C12 N1 177.4(9) . . . . ?
C7 C11 C12 C4 -1.7(14) . . . . ?
C8 C7 C11 N2 0.2(16) . . . . ?
C8 C7 C11 C12 179.2(11) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C10 N2 C11 C7 0.2(14) . . . . ?
C10 N2 C11 C12 -178.9(9) . . . . ?
C11 N2 C10 C9 -0.3(16) . . . . ?
C11 C7 C8 C9 -0.6(19) . . . . ?
C12 N1 C1 C2 0.0(14) . . . . ?
C12 C4 C5 O1 168.3(12) . . . . ?
C12 C4 C5 C6 0.4(17) . . . . ?
C13 C14 C15 C16 -177.1(16) . . . . ?
C14 C15 C16 O4 1(3) . . . . ?
C14 C15 C16 C17 -178.8(16) . . . . ?
C15 C16 C17 F4 -6(3) . . . . ?
C15 C16 C17 F5 -120.6(16) . . . . ?
C15 C16 C17 F6 125.5(17) . . . . ?
C18 C19 C20 C21 172.7(10) . . . . ?
C19 C20 C21 O6 1.3(17) . . . . ?
C19 C20 C21 C22 -179.6(10) . . . . ?
C20 C21 C22 F10 -137.9(11) . . . . ?
C20 C21 C22 F11 -18.5(14) . . . . ?
C20 C21 C22 F12 102.4(12) . . . . ?
C23 C24 C25 C26 175.0(11) . . . . ?
C24 C25 C26 O8 4.9(16) . . . . ?
C24 C25 C26 C27 -175.4(9) . . . . ?
C25 C26 C27 F16 125.3(10) . . . . ?
C25 C26 C27 F17 3.9(14) . . . . ?
C25 C26 C27 F18 -116.2(10) . . . . ?
C2E O9 C3E C4E -50(4) . . . . ?
C2E O9 C3E C5E 67(7) . . . . ?
C3E O9 C2E C1E 172(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.328
####################################################################### 
# 
# 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 1832434'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# 2018ncs0245
# [Y(hfac)3(n,N'-O,O'-pd)VCptet2]
_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
# start Validation Reply Form
_vrf_THETM01_2018ncs0245         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite using the high flux system at the National Crystallography Service
the crystals did not diffract to high resolution and data were collected to
1 angstrom resolution.
;
_vrf_REFNR01_2018ncs0245         
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Despite using the high flux system at the National Crystallography Service
the crystals did not diffract to high resolution and data were collected to
1 angstrom resolution.
;
_vrf_PLAT088_2018ncs0245         
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.44 Note  
RESPONSE: Despite using the high flux system at the National Crystallography Service
the crystals did not diffract to high resolution and data were collected to
1 angstrom resolution.
;
_vrf_PLAT201_2018ncs0245         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Several CF3 groups are modelled with the F over 2 partially 
occupied sites and isotropic adps retained.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H35 F18 N2 O8 V Y'
_chemical_formula_sum            'C45 H35 F18 N2 O8 V Y'
_chemical_formula_weight         1213.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.411(6)
_cell_length_b                   14.7276(17)
_cell_length_c                   26.741(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.92(2)
_cell_angle_gamma                90
_cell_volume                     9575(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2124
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      52.0940
_cell_measurement_theta_min      3.4410
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    4.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12868
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        50.433
_diffrn_reflns_theta_max         50.433
_diffrn_reflns_theta_min         3.455
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3121
_reflns_number_total             4967
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     752
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      0.961
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-C17 = F5-C17 = F4-C17 = F3-C13 = F1-C13 = F2-C13 = F10-C22 = F12-C22 = F11-
 C22 = F8-C18 = F9-C18 = F7-C18 = F18A-C27 = F15A-C23 = F13A-C23 = F14A-C23 =
 F14-C23 = F17A-C27 = F18-C27 = F17-C27 = F16-C27 = F16A-C27
 1.33 with sigma of 0.02
 F13-C23 = F15-C23
 1.37 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5) F13A(0.5)
 F14A(0.5) F15A(0.5) F16A(0.5) F17A(0.5) F18A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20),
 C25(H25), C28(H28), C33(H33)
6.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.54027(4) 0.55642(8) 0.35620(4) 0.0503(5) Uani 1 1 d . U . . .
V1 V 0.33196(9) 0.98803(17) 0.37722(9) 0.0534(7) Uani 1 1 d . U . . .
F1 F 0.4408(5) 0.7557(8) 0.2111(4) 0.119(4) Uani 1 1 d D U . . .
F2 F 0.4205(5) 0.6588(8) 0.1475(4) 0.136(4) Uani 1 1 d D U . . .
F3 F 0.5009(5) 0.7058(8) 0.1781(4) 0.115(3) Uani 1 1 d D U . . .
F4 F 0.3743(3) 0.3807(6) 0.1963(3) 0.084(3) Uani 1 1 d D U . . .
F5 F 0.3956(5) 0.3473(8) 0.2769(4) 0.144(5) Uani 1 1 d D U . . .
F6 F 0.4447(4) 0.3045(7) 0.2297(4) 0.124(4) Uani 1 1 d D U . . .
F7 F 0.6877(3) 0.7040(6) 0.2988(3) 0.072(2) Uani 1 1 d D U . . .
F8 F 0.7546(3) 0.6210(6) 0.3387(4) 0.092(3) Uani 1 1 d D U . . .
F9 F 0.7199(3) 0.7151(6) 0.3810(3) 0.086(3) Uani 1 1 d D U . . .
F10 F 0.6850(5) 0.2882(7) 0.3600(4) 0.118(4) Uani 1 1 d D U . . .
F11 F 0.7286(4) 0.3525(7) 0.4278(6) 0.165(6) Uani 1 1 d D U . . .
F12 F 0.6506(4) 0.2936(6) 0.4208(4) 0.096(3) Uani 1 1 d D U . . .
F13 F 0.5040(9) 0.2777(12) 0.4334(7) 0.080(7) Uiso 0.5 1 d D U P A 2
F14 F 0.4772(9) 0.3592(14) 0.4929(9) 0.110(7) Uiso 0.5 1 d D U P A 2
F15 F 0.5508(7) 0.2939(11) 0.5132(6) 0.068(4) Uiso 0.5 1 d D U P A 2
F16 F 0.6885(8) 0.6380(14) 0.5040(7) 0.097(6) Uiso 0.5 1 d D U P B 1
F17 F 0.6456(7) 0.6097(12) 0.5643(6) 0.072(4) Uiso 0.5 1 d D U P B 1
F18 F 0.6973(7) 0.5128(11) 0.5468(7) 0.077(5) Uiso 0.5 1 d D U P B 1
O1 O 0.4107(3) 0.9660(6) 0.3852(3) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.3289(3) 0.8544(6) 0.3703(3) 0.054(2) Uani 1 1 d . U . . .
O3 O 0.5071(3) 0.6267(6) 0.2752(3) 0.059(2) Uani 1 1 d . U . . .
O4 O 0.4870(4) 0.4523(6) 0.2997(3) 0.060(2) Uani 1 1 d . U . . .
O5 O 0.6185(3) 0.6125(6) 0.3390(3) 0.058(2) Uani 1 1 d . U . . .
O6 O 0.6007(4) 0.4344(6) 0.3650(3) 0.058(2) Uani 1 1 d . U . . .
O7 O 0.5164(3) 0.4560(6) 0.4123(3) 0.055(2) Uani 1 1 d . U . . .
O8 O 0.6012(3) 0.5811(6) 0.4391(3) 0.057(2) Uani 1 1 d . U . . .
N1 N 0.5332(4) 0.7186(7) 0.3778(4) 0.052(3) Uiso 1 1 d . U . . .
N2 N 0.4471(4) 0.6020(8) 0.3595(4) 0.055(3) Uiso 1 1 d . U . . .
C1 C 0.5761(5) 0.7759(9) 0.3897(5) 0.054(3) Uani 1 1 d . U . . .
H1 H 0.611529 0.751406 0.393090 0.064 Uiso 1 1 calc R . . . .
C2 C 0.5723(5) 0.8667(9) 0.3971(5) 0.052(3) Uani 1 1 d . U . . .
H2 H 0.604183 0.903921 0.405501 0.062 Uiso 1 1 calc R . . . .
C3 C 0.5198(5) 0.9047(10) 0.3921(5) 0.056(3) Uani 1 1 d . U . . .
H3 H 0.515860 0.968204 0.396269 0.068 Uiso 1 1 calc R . . . .
C4 C 0.4739(5) 0.8473(9) 0.3810(5) 0.050(3) Uani 1 1 d . U . . .
C5 C 0.4211(5) 0.8784(9) 0.3785(5) 0.049(3) Uani 1 1 d . U . . .
C6 C 0.3776(5) 0.8183(9) 0.3704(4) 0.046(3) Uani 1 1 d . U . . .
C7 C 0.3852(5) 0.7251(9) 0.3627(5) 0.046(3) Uani 1 1 d . U . . .
C8 C 0.3420(5) 0.6602(9) 0.3556(5) 0.051(3) Uani 1 1 d . U . . .
H8 H 0.305782 0.679969 0.353169 0.061 Uiso 1 1 calc R . . . .
C9 C 0.3523(5) 0.5721(10) 0.3523(5) 0.056(3) Uani 1 1 d . U . . .
H9 H 0.323736 0.528787 0.348883 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4074(5) 0.5427(10) 0.3541(5) 0.056(3) Uani 1 1 d . U . . .
H10 H 0.414756 0.479973 0.351393 0.067 Uiso 1 1 calc R . . . .
C11 C 0.4373(5) 0.6919(9) 0.3645(5) 0.048(3) Uani 1 1 d . U . . .
C12 C 0.4820(5) 0.7549(9) 0.3740(5) 0.045(3) Uani 1 1 d . U . . .
C13 C 0.4573(6) 0.6835(11) 0.1914(6) 0.087(4) Uani 1 1 d D U . . .
C14 C 0.4704(5) 0.6077(11) 0.2325(6) 0.064(3) Uani 1 1 d . U . . .
C15 C 0.4405(6) 0.5281(11) 0.2221(6) 0.064(3) Uani 1 1 d . U . . .
H15 H 0.411489 0.523068 0.190437 0.077 Uiso 1 1 calc R . . . .
C16 C 0.4513(5) 0.4561(10) 0.2560(5) 0.058(3) Uani 1 1 d . U . . .
C17 C 0.4155(5) 0.3729(9) 0.2400(5) 0.069(3) Uani 1 1 d D U . . .
C18 C 0.7071(5) 0.6564(9) 0.3419(5) 0.064(3) Uani 1 1 d D U . . .
C19 C 0.6676(5) 0.5827(9) 0.3506(5) 0.052(3) Uani 1 1 d . U . . .
C20 C 0.6858(5) 0.4993(9) 0.3672(5) 0.054(3) Uani 1 1 d . U . . .
H20 H 0.723881 0.486833 0.373366 0.064 Uiso 1 1 calc R . . . .
C21 C 0.6539(5) 0.4328(9) 0.3755(5) 0.053(3) Uani 1 1 d . U . . .
C22 C 0.6785(5) 0.3437(10) 0.3967(5) 0.071(3) Uani 1 1 d D U . . .
C23 C 0.5159(5) 0.3415(10) 0.4706(5) 0.072(4) Uani 1 1 d D U . . .
C24 C 0.5422(6) 0.4266(10) 0.4562(6) 0.058(3) Uani 1 1 d . U . . .
C25 C 0.5883(6) 0.4618(11) 0.4921(5) 0.073(4) Uani 1 1 d . U . . .
H25 H 0.603257 0.432129 0.524713 0.087 Uiso 1 1 calc R . . . .
C26 C 0.6120(5) 0.5378(10) 0.4811(5) 0.057(3) Uani 1 1 d . U . . .
C27 C 0.6620(5) 0.5796(10) 0.5239(5) 0.081(5) Uani 1 1 d D U . . .
C28 C 0.3093(6) 1.0896(11) 0.4325(5) 0.063(3) Uani 1 1 d . U . . .
H28 H 0.294467 1.147294 0.419968 0.076 Uiso 1 1 calc R . . . .
C29 C 0.3653(5) 1.0691(9) 0.4531(5) 0.055(3) Uani 1 1 d . U . . .
C30 C 0.3681(5) 0.9778(9) 0.4690(5) 0.054(3) Uani 1 1 d . U . . .
C31 C 0.3169(6) 0.9384(10) 0.4563(5) 0.058(3) Uani 1 1 d . U . . .
C32 C 0.2785(5) 1.0090(10) 0.4335(5) 0.058(3) Uani 1 1 d . U . . .
C33 C 0.2680(5) 1.0740(11) 0.3205(5) 0.065(3) Uani 1 1 d . U . . .
H33 H 0.241972 1.106753 0.332845 0.077 Uiso 1 1 calc R . . . .
C34 C 0.3185(6) 1.1085(11) 0.3199(5) 0.065(3) Uani 1 1 d . U . . .
C35 C 0.3421(6) 1.0402(11) 0.2960(5) 0.065(3) Uani 1 1 d . U . . .
C36 C 0.3074(6) 0.9649(11) 0.2850(5) 0.064(3) Uani 1 1 d . U . . .
C37 C 0.2598(6) 0.9862(12) 0.3011(6) 0.068(3) Uani 1 1 d . U . . .
C38 C 0.4118(6) 1.1374(9) 0.4591(6) 0.067(4) Uani 1 1 d . U . . .
H38A H 0.437344 1.115055 0.440664 0.100 Uiso 1 1 calc GR . . . .
H38B H 0.431379 1.145108 0.496269 0.100 Uiso 1 1 calc GR . . . .
H38C H 0.396477 1.195833 0.444258 0.100 Uiso 1 1 calc GR . . . .
C39 C 0.4226(6) 0.9274(11) 0.4955(6) 0.077(5) Uani 1 1 d . U . . .
H39A H 0.421080 0.866120 0.480814 0.115 Uiso 1 1 calc GR . . . .
H39B H 0.427711 0.923309 0.533176 0.115 Uiso 1 1 calc GR . . . .
H39C H 0.453399 0.960779 0.489190 0.115 Uiso 1 1 calc GR . . . .
C40 C 0.3051(6) 0.8433(9) 0.4678(5) 0.064(4) Uani 1 1 d . U . . .
H40A H 0.266339 0.829563 0.450271 0.096 Uiso 1 1 calc GR . . . .
H40B H 0.312452 0.835629 0.505601 0.096 Uiso 1 1 calc GR . . . .
H40C H 0.328534 0.802029 0.455047 0.096 Uiso 1 1 calc GR . . . .
C41 C 0.2160(6) 1.0027(11) 0.4206(6) 0.080(5) Uani 1 1 d . U . . .
H41A H 0.198841 1.039985 0.389808 0.120 Uiso 1 1 calc GR . . . .
H41B H 0.204455 1.024685 0.450389 0.120 Uiso 1 1 calc GR . . . .
H41C H 0.204444 0.939344 0.413341 0.120 Uiso 1 1 calc GR . . . .
C42 C 0.3399(7) 1.2036(11) 0.3326(6) 0.076(4) Uani 1 1 d . U . . .
H42A H 0.318218 1.234622 0.352329 0.114 Uiso 1 1 calc GR . . . .
H42B H 0.336793 1.236701 0.300065 0.114 Uiso 1 1 calc GR . . . .
H42C H 0.378538 1.201331 0.353583 0.114 Uiso 1 1 calc GR . . . .
C43 C 0.3975(6) 1.0484(12) 0.2850(6) 0.089(5) Uani 1 1 d . U . . .
H43A H 0.425674 1.066222 0.317114 0.134 Uiso 1 1 calc GR . . . .
H43B H 0.395052 1.094391 0.257992 0.134 Uiso 1 1 calc GR . . . .
H43C H 0.407331 0.989720 0.272950 0.134 Uiso 1 1 calc GR . . . .
C44 C 0.3134(6) 0.8804(11) 0.2574(6) 0.079(4) Uani 1 1 d . U . . .
H44A H 0.352255 0.871129 0.259751 0.119 Uiso 1 1 calc GR . . . .
H44B H 0.291831 0.885153 0.220586 0.119 Uiso 1 1 calc GR . . . .
H44C H 0.300130 0.828861 0.273510 0.119 Uiso 1 1 calc GR . . . .
C45 C 0.2117(6) 0.9254(11) 0.2955(6) 0.074(4) Uani 1 1 d . U . . .
H45A H 0.224674 0.864087 0.307015 0.110 Uiso 1 1 calc GR . . . .
H45B H 0.189585 0.923652 0.258741 0.110 Uiso 1 1 calc GR . . . .
H45C H 0.189277 0.948433 0.316923 0.110 Uiso 1 1 calc GR . . . .
F13A F 0.5249(9) 0.2678(12) 0.4475(8) 0.080(7) Uiso 0.5 1 d D U P A 1
F14A F 0.4595(6) 0.3473(11) 0.4550(7) 0.077(5) Uiso 0.5 1 d D U P A 1
F15A F 0.5217(11) 0.3289(16) 0.5198(7) 0.112(7) Uiso 0.5 1 d D U P A 1
F16A F 0.6626(8) 0.6708(11) 0.5212(7) 0.081(5) Uiso 0.5 1 d D U P B 2
F17A F 0.6654(12) 0.5448(18) 0.5697(8) 0.134(8) Uiso 0.5 1 d D U P B 2
F18A F 0.7076(8) 0.5580(16) 0.5112(8) 0.112(7) Uiso 0.5 1 d D U P B 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
Y1 O3 2.326(8) . ?
Y1 O4 2.297(9) . ?
Y1 O5 2.318(9) . ?
Y1 O6 2.331(9) . ?
Y1 O7 2.310(9) . ?
Y1 O8 2.334(9) . ?
Y1 N1 2.476(10) . ?
Y1 N2 2.488(11) . ?
V1 O1 1.975(8) . ?
V1 O2 1.977(9) . ?
V1 C28 2.291(14) . ?
V1 C29 2.294(13) . ?
V1 C30 2.362(13) . ?
V1 C31 2.372(13) . ?
V1 C32 2.322(13) . ?
V1 C33 2.261(13) . ?
V1 C34 2.304(14) . ?
V1 C35 2.388(14) . ?
V1 C36 2.385(13) . ?
V1 C37 2.310(14) . ?
F1 C13 1.308(14) . ?
F2 C13 1.323(14) . ?
F3 C13 1.301(14) . ?
F4 C17 1.328(12) . ?
F5 C17 1.290(13) . ?
F6 C17 1.325(13) . ?
F7 C18 1.316(12) . ?
F8 C18 1.340(12) . ?
F9 C18 1.323(13) . ?
F10 C22 1.324(13) . ?
F11 C22 1.308(13) . ?
F12 C22 1.313(13) . ?
F13 C23 1.338(16) . ?
F14 C23 1.315(16) . ?
F15 C23 1.410(15) . ?
F16 C27 1.299(16) . ?
F17 C27 1.342(15) . ?
F18 C27 1.353(15) . ?
O1 C5 1.340(15) . ?
O2 C6 1.346(14) . ?
O3 C14 1.278(16) . ?
O4 C16 1.256(15) . ?
O5 C19 1.274(15) . ?
O6 C21 1.298(15) . ?
O7 C24 1.242(15) . ?
O8 C26 1.249(15) . ?
N1 C1 1.341(16) . ?
N1 C12 1.384(15) . ?
N2 C10 1.309(16) . ?
N2 C11 1.360(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.359(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(18) . ?
C4 C5 1.401(17) . ?
C4 C12 1.397(17) . ?
C5 C6 1.383(17) . ?
C6 C7 1.409(17) . ?
C7 C8 1.424(17) . ?
C7 C11 1.400(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.331(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.455(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(17) . ?
C13 C14 1.53(2) . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(19) . ?
C16 C17 1.511(19) . ?
C18 C19 1.542(19) . ?
C19 C20 1.342(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.331(18) . ?
C21 C22 1.494(19) . ?
C23 C24 1.522(19) . ?
C23 F13A 1.303(16) . ?
C23 F14A 1.372(16) . ?
C23 F15A 1.292(16) . ?
C24 C25 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.345(19) . ?
C26 C27 1.567(19) . ?
C27 F16A 1.344(15) . ?
C27 F17A 1.309(17) . ?
C27 F18A 1.336(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(19) . ?
C28 C32 1.43(2) . ?
C29 C30 1.405(18) . ?
C29 C38 1.525(18) . ?
C30 C31 1.374(18) . ?
C30 C39 1.548(19) . ?
C31 C32 1.435(19) . ?
C31 C40 1.483(18) . ?
C32 C41 1.529(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(19) . ?
C33 C37 1.39(2) . ?
C34 C35 1.41(2) . ?
C34 C42 1.50(2) . ?
C35 C36 1.40(2) . ?
C35 C43 1.52(2) . ?
C36 C37 1.434(19) . ?
C36 C44 1.477(19) . ?
C37 C45 1.49(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
O3 Y1 O6 119.1(3) . . ?
O3 Y1 O8 140.9(3) . . ?
O3 Y1 N1 75.9(3) . . ?
O3 Y1 N2 79.7(3) . . ?
O4 Y1 O3 72.6(3) . . ?
O4 Y1 O5 118.9(3) . . ?
O4 Y1 O6 78.3(3) . . ?
O4 Y1 O7 77.5(3) . . ?
O4 Y1 O8 146.1(3) . . ?
O4 Y1 N1 136.8(3) . . ?
O4 Y1 N2 79.5(3) . . ?
O5 Y1 O3 75.9(3) . . ?
O5 Y1 O6 73.6(3) . . ?
O5 Y1 O8 76.3(3) . . ?
O5 Y1 N1 80.0(3) . . ?
O5 Y1 N2 142.2(3) . . ?
O6 Y1 O8 77.8(3) . . ?
O6 Y1 N1 144.2(3) . . ?
O6 Y1 N2 144.2(3) . . ?
O7 Y1 O3 142.9(3) . . ?
O7 Y1 O5 139.3(3) . . ?
O7 Y1 O6 74.4(3) . . ?
O7 Y1 O8 73.1(3) . . ?
O7 Y1 N1 114.6(3) . . ?
O7 Y1 N2 73.6(3) . . ?
O8 Y1 N1 72.6(3) . . ?
O8 Y1 N2 107.4(3) . . ?
N1 Y1 N2 66.2(4) . . ?
O1 V1 O2 81.8(3) . . ?
O1 V1 C28 118.3(4) . . ?
O1 V1 C29 83.6(4) . . ?
O1 V1 C30 78.6(4) . . ?
O1 V1 C31 105.9(4) . . ?
O1 V1 C32 135.7(4) . . ?
O1 V1 C33 132.3(4) . . ?
O1 V1 C34 98.5(4) . . ?
O1 V1 C35 77.1(4) . . ?
O1 V1 C36 92.3(4) . . ?
O1 V1 C37 127.8(4) . . ?
O2 V1 C28 134.5(5) . . ?
O2 V1 C29 126.6(4) . . ?
O2 V1 C30 91.5(4) . . ?
O2 V1 C31 76.4(4) . . ?
O2 V1 C32 100.3(4) . . ?
O2 V1 C33 119.6(5) . . ?
O2 V1 C34 135.3(5) . . ?
O2 V1 C35 104.3(5) . . ?
O2 V1 C36 76.6(5) . . ?
O2 V1 C37 84.6(5) . . ?
C28 V1 C29 35.5(5) . . ?
C28 V1 C30 57.7(5) . . ?
C28 V1 C31 59.3(5) . . ?
C28 V1 C32 36.0(5) . . ?
C28 V1 C34 84.8(5) . . ?
C28 V1 C35 119.4(5) . . ?
C28 V1 C36 136.2(5) . . ?
C28 V1 C37 107.0(5) . . ?
C29 V1 C30 35.1(4) . . ?
C29 V1 C31 59.0(5) . . ?
C29 V1 C32 59.5(5) . . ?
C29 V1 C34 97.6(5) . . ?
C29 V1 C35 121.8(5) . . ?
C29 V1 C36 155.1(5) . . ?
C29 V1 C37 141.2(5) . . ?
C30 V1 C31 33.7(4) . . ?
C30 V1 C35 148.6(5) . . ?
C30 V1 C36 166.1(5) . . ?
C31 V1 C35 177.0(5) . . ?
C31 V1 C36 144.7(5) . . ?
C32 V1 C30 57.3(4) . . ?
C32 V1 C31 35.6(5) . . ?
C32 V1 C35 141.7(5) . . ?
C32 V1 C36 131.5(5) . . ?
C33 V1 C28 78.5(5) . . ?
C33 V1 C29 108.0(5) . . ?
C33 V1 C30 135.9(5) . . ?
C33 V1 C31 120.0(5) . . ?
C33 V1 C32 85.3(5) . . ?
C33 V1 C34 35.3(5) . . ?
C33 V1 C35 57.1(5) . . ?
C33 V1 C36 57.8(5) . . ?
C33 V1 C37 35.3(5) . . ?
C34 V1 C30 132.7(5) . . ?
C34 V1 C31 143.1(5) . . ?
C34 V1 C32 109.1(5) . . ?
C34 V1 C35 35.0(5) . . ?
C34 V1 C36 58.6(5) . . ?
C34 V1 C37 59.8(6) . . ?
C36 V1 C35 34.0(5) . . ?
C37 V1 C30 152.1(5) . . ?
C37 V1 C31 119.3(5) . . ?
C37 V1 C32 96.2(5) . . ?
C37 V1 C35 58.1(5) . . ?
C37 V1 C36 35.5(5) . . ?
C5 O1 V1 112.1(7) . . ?
C6 O2 V1 112.4(8) . . ?
C14 O3 Y1 135.0(9) . . ?
C16 O4 Y1 135.3(9) . . ?
C19 O5 Y1 131.7(8) . . ?
C21 O6 Y1 130.5(8) . . ?
C24 O7 Y1 132.1(9) . . ?
C26 O8 Y1 133.3(9) . . ?
C1 N1 Y1 123.6(9) . . ?
C1 N1 C12 117.2(11) . . ?
C12 N1 Y1 119.1(8) . . ?
C10 N2 Y1 121.7(9) . . ?
C10 N2 C11 120.2(12) . . ?
C11 N2 Y1 118.0(8) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.5(12) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(11) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(13) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 122.7(13) . . ?
C12 C4 C3 118.1(11) . . ?
C12 C4 C5 119.2(12) . . ?
O1 C5 C4 122.1(11) . . ?
O1 C5 C6 117.2(11) . . ?
C6 C5 C4 120.6(13) . . ?
O2 C6 C5 116.1(12) . . ?
O2 C6 C7 123.3(11) . . ?
C5 C6 C7 120.6(11) . . ?
C6 C7 C8 122.7(11) . . ?
C11 C7 C6 120.2(11) . . ?
C11 C7 C8 117.0(12) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(12) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(13) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 120.6(13) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N2 C11 C7 122.3(11) . . ?
N2 C11 C12 119.4(11) . . ?
C7 C11 C12 118.2(12) . . ?
N1 C12 C4 122.6(11) . . ?
N1 C12 C11 116.3(11) . . ?
C4 C12 C11 121.1(11) . . ?
F1 C13 F2 110.8(14) . . ?
F1 C13 C14 109.4(13) . . ?
F2 C13 C14 112.7(13) . . ?
F3 C13 F1 107.7(14) . . ?
F3 C13 F2 105.3(13) . . ?
F3 C13 C14 110.8(13) . . ?
O3 C14 C13 115.5(13) . . ?
O3 C14 C15 125.6(13) . . ?
C15 C14 C13 118.8(13) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(14) . . ?
C16 C15 H15 118.9 . . ?
O4 C16 C15 127.0(14) . . ?
O4 C16 C17 116.0(12) . . ?
C15 C16 C17 116.9(12) . . ?
F4 C17 C16 115.7(11) . . ?
F5 C17 F4 108.4(12) . . ?
F5 C17 F6 107.7(13) . . ?
F5 C17 C16 111.0(11) . . ?
F6 C17 F4 103.2(10) . . ?
F6 C17 C16 110.4(12) . . ?
F7 C18 F8 105.5(10) . . ?
F7 C18 F9 106.7(11) . . ?
F7 C18 C19 114.4(10) . . ?
F8 C18 C19 111.9(11) . . ?
F9 C18 F8 106.6(11) . . ?
F9 C18 C19 111.2(10) . . ?
O5 C19 C18 110.8(11) . . ?
O5 C19 C20 127.9(13) . . ?
C20 C19 C18 121.2(12) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 C19 124.1(13) . . ?
C21 C20 H20 118.0 . . ?
O6 C21 C20 126.7(13) . . ?
O6 C21 C22 113.1(12) . . ?
C20 C21 C22 120.1(12) . . ?
F10 C22 C21 112.9(12) . . ?
F11 C22 F10 103.0(14) . . ?
F11 C22 F12 107.9(13) . . ?
F11 C22 C21 112.1(12) . . ?
F12 C22 F10 102.7(11) . . ?
F12 C22 C21 117.0(12) . . ?
F13 C23 F15 101.7(16) . . ?
F13 C23 C24 114.2(13) . . ?
F14 C23 F13 116.0(17) . . ?
F14 C23 F15 96.3(14) . . ?
F14 C23 C24 113.2(14) . . ?
F15 C23 C24 113.3(12) . . ?
F13A C23 C24 114.5(14) . . ?
F13A C23 F14A 102.6(16) . . ?
F14A C23 C24 111.5(13) . . ?
F15A C23 C24 116.6(15) . . ?
F15A C23 F13A 112.3(18) . . ?
F15A C23 F14A 96.9(16) . . ?
O7 C24 C23 112.2(12) . . ?
O7 C24 C25 129.3(14) . . ?
C25 C24 C23 118.5(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(13) . . ?
C26 C25 H25 119.9 . . ?
O8 C26 C25 128.7(14) . . ?
O8 C26 C27 112.1(12) . . ?
C25 C26 C27 119.2(12) . . ?
F16 C27 F17 115.6(17) . . ?
F16 C27 F18 108.2(15) . . ?
F16 C27 C26 111.6(13) . . ?
F17 C27 F18 101.4(13) . . ?
F17 C27 C26 110.0(12) . . ?
F18 C27 C26 109.5(14) . . ?
F16A C27 C26 111.9(12) . . ?
F17A C27 C26 110.5(16) . . ?
F17A C27 F16A 116.3(18) . . ?
F17A C27 F18A 108.5(18) . . ?
F18A C27 C26 107.4(14) . . ?
F18A C27 F16A 101.5(15) . . ?
V1 C28 H28 120.4 . . ?
C29 C28 V1 72.3(8) . . ?
C29 C28 H28 125.9 . . ?
C29 C28 C32 108.2(13) . . ?
C32 C28 V1 73.2(8) . . ?
C32 C28 H28 125.9 . . ?
C28 C29 V1 72.1(8) . . ?
C28 C29 C30 106.5(12) . . ?
C28 C29 C38 124.5(13) . . ?
C30 C29 V1 75.1(7) . . ?
C30 C29 C38 128.9(13) . . ?
C38 C29 V1 120.8(9) . . ?
C29 C30 V1 69.8(7) . . ?
C29 C30 C39 123.9(13) . . ?
C31 C30 V1 73.5(8) . . ?
C31 C30 C29 111.5(12) . . ?
C31 C30 C39 124.5(13) . . ?
C39 C30 V1 122.1(9) . . ?
C30 C31 V1 72.7(8) . . ?
C30 C31 C32 106.1(13) . . ?
C30 C31 C40 125.7(13) . . ?
C32 C31 V1 70.3(7) . . ?
C32 C31 C40 128.2(13) . . ?
C40 C31 V1 124.8(9) . . ?
C28 C32 V1 70.8(7) . . ?
C28 C32 C31 107.6(12) . . ?
C28 C32 C41 125.9(13) . . ?
C31 C32 V1 74.1(7) . . ?
C31 C32 C41 125.8(13) . . ?
C41 C32 V1 127.7(9) . . ?
V1 C33 H33 119.3 . . ?
C34 C33 V1 74.0(8) . . ?
C34 C33 H33 124.0 . . ?
C34 C33 C37 112.0(13) . . ?
C37 C33 V1 74.3(8) . . ?
C37 C33 H33 124.0 . . ?
C33 C34 V1 70.6(8) . . ?
C33 C34 C35 105.2(14) . . ?
C33 C34 C42 127.8(14) . . ?
C35 C34 V1 75.7(9) . . ?
C35 C34 C42 126.2(14) . . ?
C42 C34 V1 126.4(10) . . ?
C34 C35 V1 69.2(8) . . ?
C34 C35 C43 124.6(15) . . ?
C36 C35 V1 72.9(8) . . ?
C36 C35 C34 109.6(13) . . ?
C36 C35 C43 125.8(15) . . ?
C43 C35 V1 123.5(10) . . ?
C35 C36 V1 73.1(8) . . ?
C35 C36 C37 107.4(14) . . ?
C35 C36 C44 128.7(14) . . ?
C37 C36 V1 69.4(8) . . ?
C37 C36 C44 123.6(15) . . ?
C44 C36 V1 127.1(10) . . ?
C33 C37 V1 70.4(8) . . ?
C33 C37 C36 105.6(14) . . ?
C33 C37 C45 129.0(13) . . ?
C36 C37 V1 75.1(8) . . ?
C36 C37 C45 125.3(15) . . ?
C45 C37 V1 121.0(10) . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Y1 O3 C14 C13 171.4(9) . . . . ?
Y1 O3 C14 C15 -5(2) . . . . ?
Y1 O4 C16 C15 15(2) . . . . ?
Y1 O4 C16 C17 -163.5(9) . . . . ?
Y1 O5 C19 C18 -166.2(7) . . . . ?
Y1 O5 C19 C20 15(2) . . . . ?
Y1 O6 C21 C20 -24.3(19) . . . . ?
Y1 O6 C21 C22 158.8(8) . . . . ?
Y1 O7 C24 C23 -162.9(8) . . . . ?
Y1 O7 C24 C25 19(2) . . . . ?
Y1 O8 C26 C25 -4(2) . . . . ?
Y1 O8 C26 C27 173.3(8) . . . . ?
Y1 N1 C1 C2 173.9(10) . . . . ?
Y1 N1 C12 C4 -174.2(9) . . . . ?
Y1 N1 C12 C11 8.2(14) . . . . ?
Y1 N2 C10 C9 -175.5(9) . . . . ?
Y1 N2 C11 C7 175.0(9) . . . . ?
Y1 N2 C11 C12 -7.4(14) . . . . ?
V1 O1 C5 C4 178.3(9) . . . . ?
V1 O1 C5 C6 -3.7(13) . . . . ?
V1 O2 C6 C5 3.8(13) . . . . ?
V1 O2 C6 C7 -175.9(9) . . . . ?
V1 C28 C29 C30 -67.9(9) . . . . ?
V1 C28 C29 C38 115.5(13) . . . . ?
V1 C28 C32 C31 65.5(9) . . . . ?
V1 C28 C32 C41 -123.2(13) . . . . ?
V1 C29 C30 C31 -61.9(10) . . . . ?
V1 C29 C30 C39 115.8(12) . . . . ?
V1 C30 C31 C32 -62.8(9) . . . . ?
V1 C30 C31 C40 120.8(13) . . . . ?
V1 C31 C32 C28 -63.3(9) . . . . ?
V1 C31 C32 C41 125.4(14) . . . . ?
V1 C33 C34 C35 68.5(9) . . . . ?
V1 C33 C34 C42 -121.6(14) . . . . ?
V1 C33 C37 C36 -67.5(9) . . . . ?
V1 C33 C37 C45 114.5(15) . . . . ?
V1 C34 C35 C36 62.0(10) . . . . ?
V1 C34 C35 C43 -117.0(14) . . . . ?
V1 C35 C36 C37 61.2(10) . . . . ?
V1 C35 C36 C44 -124.4(14) . . . . ?
V1 C36 C37 C33 64.3(9) . . . . ?
V1 C36 C37 C45 -117.7(14) . . . . ?
F1 C13 C14 O3 -58.6(17) . . . . ?
F1 C13 C14 C15 118.1(15) . . . . ?
F2 C13 C14 O3 177.6(13) . . . . ?
F2 C13 C14 C15 -6(2) . . . . ?
F3 C13 C14 O3 59.9(17) . . . . ?
F3 C13 C14 C15 -123.3(14) . . . . ?
F7 C18 C19 O5 -41.8(15) . . . . ?
F7 C18 C19 C20 136.9(12) . . . . ?
F8 C18 C19 O5 -161.7(10) . . . . ?
F8 C18 C19 C20 17.0(17) . . . . ?
F9 C18 C19 O5 79.2(13) . . . . ?
F9 C18 C19 C20 -102.1(14) . . . . ?
F13 C23 C24 O7 48.9(19) . . . . ?
F13 C23 C24 C25 -133.0(17) . . . . ?
F14 C23 C24 O7 -86.8(18) . . . . ?
F14 C23 C24 C25 91.3(19) . . . . ?
F15 C23 C24 O7 164.8(13) . . . . ?
F15 C23 C24 C25 -17.1(19) . . . . ?
O1 C5 C6 O2 0.0(16) . . . . ?
O1 C5 C6 C7 179.6(10) . . . . ?
O2 C6 C7 C8 -2.0(18) . . . . ?
O2 C6 C7 C11 -178.6(10) . . . . ?
O3 C14 C15 C16 -6(2) . . . . ?
O4 C16 C17 F4 173.5(11) . . . . ?
O4 C16 C17 F5 49.5(17) . . . . ?
O4 C16 C17 F6 -69.8(15) . . . . ?
O5 C19 C20 C21 -2(2) . . . . ?
O6 C21 C22 F10 93.0(14) . . . . ?
O6 C21 C22 F11 -151.3(14) . . . . ?
O6 C21 C22 F12 -25.9(17) . . . . ?
O7 C24 C25 C26 -1(2) . . . . ?
O8 C26 C27 F16 -13.3(19) . . . . ?
O8 C26 C27 F17 116.4(14) . . . . ?
O8 C26 C27 F18 -133.0(13) . . . . ?
O8 C26 C27 F16A 36.1(17) . . . . ?
O8 C26 C27 F17A 167.3(17) . . . . ?
O8 C26 C27 F18A -74.5(17) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
N2 C11 C12 N1 -0.4(17) . . . . ?
N2 C11 C12 C4 -178.1(11) . . . . ?
C1 N1 C12 C4 1.4(18) . . . . ?
C1 N1 C12 C11 -176.3(11) . . . . ?
C1 C2 C3 C4 1.6(19) . . . . ?
C2 C3 C4 C5 176.1(12) . . . . ?
C2 C3 C4 C12 -1.5(18) . . . . ?
C3 C4 C5 O1 2(2) . . . . ?
C3 C4 C5 C6 -176.1(12) . . . . ?
C3 C4 C12 N1 0.1(18) . . . . ?
C3 C4 C12 C11 177.6(12) . . . . ?
C4 C5 C6 O2 178.0(10) . . . . ?
C4 C5 C6 C7 -2.4(18) . . . . ?
C5 C4 C12 N1 -177.7(11) . . . . ?
C5 C4 C12 C11 -0.1(18) . . . . ?
C5 C6 C7 C8 178.4(11) . . . . ?
C5 C6 C7 C11 1.8(18) . . . . ?
C6 C7 C8 C9 -175.0(12) . . . . ?
C6 C7 C11 N2 177.2(11) . . . . ?
C6 C7 C11 C12 -0.4(17) . . . . ?
C7 C8 C9 C10 -2.3(19) . . . . ?
C7 C11 C12 N1 177.3(10) . . . . ?
C7 C11 C12 C4 -0.5(18) . . . . ?
C8 C7 C11 N2 0.4(17) . . . . ?
C8 C7 C11 C12 -177.2(11) . . . . ?
C8 C9 C10 N2 0.7(19) . . . . ?
C10 N2 C11 C7 -2.0(18) . . . . ?
C10 N2 C11 C12 175.6(11) . . . . ?
C11 N2 C10 C9 1.4(18) . . . . ?
C11 C7 C8 C9 1.8(18) . . . . ?
C12 N1 C1 C2 -1.4(19) . . . . ?
C12 C4 C5 O1 179.5(11) . . . . ?
C12 C4 C5 C6 1.5(19) . . . . ?
C13 C14 C15 C16 177.3(13) . . . . ?
C14 C15 C16 O4 2(2) . . . . ?
C14 C15 C16 C17 180.0(13) . . . . ?
C15 C16 C17 F4 -5.0(18) . . . . ?
C15 C16 C17 F5 -128.9(14) . . . . ?
C15 C16 C17 F6 111.8(14) . . . . ?
C18 C19 C20 C21 179.8(12) . . . . ?
C19 C20 C21 O6 7(2) . . . . ?
C19 C20 C21 C22 -176.7(12) . . . . ?
C20 C21 C22 F10 -84.2(15) . . . . ?
C20 C21 C22 F11 31.5(19) . . . . ?
C20 C21 C22 F12 157.0(12) . . . . ?
C23 C24 C25 C26 -178.8(13) . . . . ?
C24 C25 C26 O8 -7(2) . . . . ?
C24 C25 C26 C27 176.1(13) . . . . ?
C25 C26 C27 F16 164.3(17) . . . . ?
C25 C26 C27 F17 -66.0(18) . . . . ?
C25 C26 C27 F18 44.5(18) . . . . ?
C25 C26 C27 F16A -146.4(15) . . . . ?
C25 C26 C27 F17A -15(2) . . . . ?
C25 C26 C27 F18A 103.1(17) . . . . ?
C28 C29 C30 V1 65.8(9) . . . . ?
C28 C29 C30 C31 3.9(15) . . . . ?
C28 C29 C30 C39 -178.4(12) . . . . ?
C29 C28 C32 V1 -64.3(9) . . . . ?
C29 C28 C32 C31 1.2(15) . . . . ?
C29 C28 C32 C41 172.5(13) . . . . ?
C29 C30 C31 V1 59.7(9) . . . . ?
C29 C30 C31 C32 -3.1(15) . . . . ?
C29 C30 C31 C40 -179.5(12) . . . . ?
C30 C31 C32 V1 64.5(9) . . . . ?
C30 C31 C32 C28 1.2(14) . . . . ?
C30 C31 C32 C41 -170.1(13) . . . . ?
C32 C28 C29 V1 64.9(10) . . . . ?
C32 C28 C29 C30 -3.0(15) . . . . ?
C32 C28 C29 C38 -179.6(12) . . . . ?
C33 C34 C35 V1 -64.9(9) . . . . ?
C33 C34 C35 C36 -2.9(16) . . . . ?
C33 C34 C35 C43 178.0(13) . . . . ?
C34 C33 C37 V1 65.0(10) . . . . ?
C34 C33 C37 C36 -2.5(16) . . . . ?
C34 C33 C37 C45 179.5(14) . . . . ?
C34 C35 C36 V1 -59.8(10) . . . . ?
C34 C35 C36 C37 1.5(16) . . . . ?
C34 C35 C36 C44 175.8(13) . . . . ?
C35 C36 C37 V1 -63.7(10) . . . . ?
C35 C36 C37 C33 0.6(16) . . . . ?
C35 C36 C37 C45 178.6(13) . . . . ?
C37 C33 C34 V1 -65.1(11) . . . . ?
C37 C33 C34 C35 3.4(16) . . . . ?
C37 C33 C34 C42 173.3(13) . . . . ?
C38 C29 C30 V1 -117.8(14) . . . . ?
C38 C29 C30 C31 -179.7(12) . . . . ?
C38 C29 C30 C39 -2(2) . . . . ?
C39 C30 C31 V1 -118.0(13) . . . . ?
C39 C30 C31 C32 179.2(12) . . . . ?
C39 C30 C31 C40 3(2) . . . . ?
C40 C31 C32 V1 -119.3(14) . . . . ?
C40 C31 C32 C28 177.4(13) . . . . ?
C40 C31 C32 C41 6(2) . . . . ?
C42 C34 C35 V1 124.9(14) . . . . ?
C42 C34 C35 C36 -173.1(13) . . . . ?
C42 C34 C35 C43 8(2) . . . . ?
C43 C35 C36 V1 119.3(14) . . . . ?
C43 C35 C36 C37 -179.5(13) . . . . ?
C43 C35 C36 C44 -5(2) . . . . ?
C44 C36 C37 V1 121.6(13) . . . . ?
C44 C36 C37 C33 -174.1(13) . . . . ?
C44 C36 C37 C45 4(2) . . . . ?
F13A C23 C24 O7 76.4(18) . . . . ?
F13A C23 C24 C25 -105.5(18) . . . . ?
F14A C23 C24 O7 -39.5(17) . . . . ?
F14A C23 C24 C25 138.5(15) . . . . ?
F15A C23 C24 O7 -149.6(17) . . . . ?
F15A C23 C24 C25 28(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
### END OF CIF 5


#### END OF CIF
####################################################################### 
# 
# 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 1841191'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# [Gd(hfac)3(n,N'-O,O'-pd)VCptet2]
# mo_cb_gdv_cptet_150k_0m
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT094_mo_cb_gdv_cptet_150k_0m 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.20 Report
RESPONSE: Due to one larger residual electron density peak that we have not been able to
account for chemically or through twinning.
;
_vrf_PLAT213_mo_cb_gdv_cptet_150k_0m 
;
PROBLEM: Atom F17             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This atom belongs to one of the CF3 groups which, as is commonly
the case, shows a high degree of atomic vibration.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H35 F18 Gd N2 O8 V'
_chemical_formula_sum            'C45 H35 F18 Gd N2 O8 V'
_chemical_formula_weight         1281.94
_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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.353(2)
_cell_length_b                   14.8019(9)
_cell_length_c                   25.6961(15)
_cell_angle_alpha                90
_cell_angle_beta                 124.668(2)
_cell_angle_gamma                90
_cell_volume                     9807.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.259
_cell_measurement_theta_min      2.602
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.8884. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47555
_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         28.271
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10891
_reflns_number_total             12106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.060
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     1083
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+27.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
Several of the CF3 groups were modelled as disordered over two sites,
two of them with occupancies fixed at 0.75/0.25 after competitive refinement
of the occupancies and one with 0.5/0.5 occupancies. Similarity restraints 
were applied to the C-F distances and ISOR restraints to the F adps.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4A-C17 \\sim F6-C17 \\sim F4-C17 \\sim F6A-C17 \\sim F5A-C17 \\sim F5-C17
 with sigma of 0.02
 F1A-C13 \\sim F1-C13 \\sim F3-C13 \\sim F3A-C13 \\sim F2-C13 \\sim F2A-C13
 with sigma of 0.02
 F17A-C27 \\sim F16A-C27 \\sim F18A-C27 \\sim F17-C27 \\sim F16-C27 \\sim
F18-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, : with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.75) F5(0.75) F6(0.75) F16(0.75)
 F17(0.75) F18(0.75) F1A(0.5) F2A(0.5) F3A(0.5) F4A(0.25) F5A(0.25) F6A(0.25)
 F17A(0.25) F16A(0.25) F18A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20),
 C25(H25), C28(H28), C33(H33)
6.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.64472(2) 0.44352(2) 0.68492(2) 0.02240(4) Uani 1 1 d . U . . .
V1 V 0.62292(2) 0.01284(3) 0.45513(2) 0.02536(9) Uani 1 1 d . U . . .
F1 F 0.4924(3) 0.3603(8) 0.6785(6) 0.120(4) Uani 0.5 1 d D U P A 1
F2 F 0.4539(3) 0.4847(5) 0.6483(5) 0.090(2) Uani 0.5 1 d D U P A 1
F3 F 0.4379(3) 0.3899(6) 0.5807(4) 0.090(2) Uani 0.5 1 d D U P A 1
F4 F 0.56060(14) 0.7257(2) 0.57462(18) 0.0822(12) Uani 0.75 1 d D U P B 1
F5 F 0.48382(14) 0.6952(3) 0.5286(3) 0.1164(19) Uani 0.75 1 d D U P B 1
F6 F 0.5282(4) 0.6459(3) 0.4944(2) 0.158(3) Uani 0.75 1 d D U P B 1
F7 F 0.82362(11) 0.2966(2) 0.82407(16) 0.1039(11) Uani 1 1 d . U . . .
F8 F 0.85368(11) 0.3441(2) 0.7735(2) 0.1151(13) Uani 1 1 d . U . . .
F9 F 0.79219(14) 0.2459(2) 0.73413(19) 0.1076(11) Uani 1 1 d . U . . .
F10 F 0.76812(12) 0.69761(16) 0.70900(19) 0.0981(11) Uani 1 1 d . U . . .
F11 F 0.80410(8) 0.61756(15) 0.67703(11) 0.0572(5) Uani 1 1 d . U . . .
F12 F 0.72372(11) 0.6460(2) 0.61521(16) 0.1281(16) Uani 1 1 d . U . . .
F13 F 0.70021(9) 0.29609(15) 0.88927(10) 0.0573(5) Uani 1 1 d . U . . .
F14 F 0.65910(14) 0.37708(17) 0.91412(12) 0.0886(10) Uani 1 1 d . U . . .
F15 F 0.61912(10) 0.2827(2) 0.83798(13) 0.0916(10) Uani 1 1 d . U . . .
F16 F 0.6386(2) 0.7068(3) 0.8285(2) 0.106(2) Uani 0.75 1 d D U P C 1
F17 F 0.5653(2) 0.6425(2) 0.7937(3) 0.118(2) Uani 0.75 1 d D U P C 1
F18 F 0.58131(14) 0.7059(2) 0.73225(14) 0.0555(8) Uani 0.75 1 d D U P C 1
O1 O 0.62983(7) 0.14652(12) 0.45916(8) 0.0270(4) Uani 1 1 d . U . . .
O2 O 0.61508(7) 0.03396(12) 0.52561(8) 0.0269(3) Uani 1 1 d . U . . .
O3 O 0.56072(7) 0.41805(14) 0.66092(9) 0.0340(4) Uani 1 1 d . U . . .
O4 O 0.58732(7) 0.54516(13) 0.60441(9) 0.0325(4) Uani 1 1 d . U . . .
O5 O 0.72794(7) 0.37475(13) 0.73437(9) 0.0321(4) Uani 1 1 d . U . . .
O6 O 0.70214(7) 0.54892(12) 0.68712(10) 0.0331(4) Uani 1 1 d . U . . .
O7 O 0.66090(7) 0.38614(12) 0.78058(8) 0.0281(4) Uani 1 1 d . U . . .
O8 O 0.63493(8) 0.56506(12) 0.73854(10) 0.0349(4) Uani 1 1 d . U . . .
N1 N 0.64084(8) 0.39641(14) 0.58757(9) 0.0250(4) Uani 1 1 d . U . . .
N2 N 0.62307(8) 0.27892(14) 0.65539(9) 0.0259(4) Uani 1 1 d . U . . .
C1 C 0.64675(11) 0.45424(17) 0.55269(12) 0.0291(5) Uani 1 1 d . U . . .
H1 H 0.649789 0.516729 0.562665 0.035 Uiso 1 1 calc R . . . .
C2 C 0.64871(11) 0.42736(18) 0.50178(12) 0.0314(5) Uani 1 1 d . U . . .
H2 H 0.653546 0.470826 0.478377 0.038 Uiso 1 1 calc R . . . .
C3 C 0.64356(10) 0.33770(18) 0.48620(11) 0.0282(5) Uani 1 1 d . U . . .
H3 H 0.644689 0.318369 0.451747 0.034 Uiso 1 1 calc R . . . .
C4 C 0.63659(9) 0.27438(16) 0.52164(10) 0.0229(4) Uani 1 1 d . U . . .
C5 C 0.62960(9) 0.18020(16) 0.50709(10) 0.0230(4) Uani 1 1 d . U . . .
C6 C 0.62204(9) 0.12076(16) 0.54240(11) 0.0236(4) Uani 1 1 d . U . . .
C7 C 0.61948(9) 0.15215(16) 0.59292(10) 0.0229(4) Uani 1 1 d . U . . .
C8 C 0.60862(10) 0.09412(18) 0.62756(12) 0.0283(5) Uani 1 1 d . U . . .
H8 H 0.604618 0.031028 0.619327 0.034 Uiso 1 1 calc R . . . .
C9 C 0.60393(11) 0.13000(19) 0.67323(12) 0.0326(6) Uani 1 1 d . U . . .
H9 H 0.595591 0.092251 0.696151 0.039 Uiso 1 1 calc R . . . .
C10 C 0.61153(11) 0.22280(18) 0.68582(12) 0.0308(5) Uani 1 1 d . U . . .
H10 H 0.608245 0.246654 0.717709 0.037 Uiso 1 1 calc R . . . .
C11 C 0.62639(9) 0.24528(16) 0.60839(10) 0.0221(4) Uani 1 1 d . U . . .
C12 C 0.63555(9) 0.30707(16) 0.57266(10) 0.0223(4) Uani 1 1 d . U . . .
C13 C 0.47681(13) 0.4215(3) 0.63712(19) 0.0575(9) Uani 1 1 d D U . . .
C14 C 0.51934(11) 0.4611(2) 0.63140(14) 0.0363(6) Uani 1 1 d . U . . .
C15 C 0.50775(12) 0.5384(2) 0.59533(17) 0.0448(7) Uani 1 1 d . U . . .
H15 H 0.475257 0.567447 0.577738 0.054 Uiso 1 1 calc R . . . .
C16 C 0.54317(11) 0.57418(19) 0.58456(13) 0.0346(6) Uani 1 1 d . U . . .
C17 C 0.52802(13) 0.6592(2) 0.54365(16) 0.0515(8) Uani 1 1 d D U . . .
C18 C 0.81050(16) 0.3195(3) 0.7682(3) 0.0684(12) Uani 1 1 d . U . . .
C19 C 0.76867(11) 0.3941(2) 0.73862(14) 0.0363(6) Uani 1 1 d . U . . .
C20 C 0.77996(11) 0.4731(2) 0.71994(15) 0.0380(6) Uani 1 1 d . U . . .
H20 H 0.812077 0.478466 0.724384 0.046 Uiso 1 1 calc R . . . .
C21 C 0.74537(11) 0.54414(18) 0.69499(13) 0.0309(5) Uani 1 1 d . U . . .
C22 C 0.75985(13) 0.6274(2) 0.67278(18) 0.0475(7) Uani 1 1 d . U . . .
C23 C 0.65708(13) 0.3420(2) 0.86533(15) 0.0395(6) Uani 1 1 d . U . . .
C24 C 0.64961(10) 0.41323(19) 0.81759(12) 0.0287(5) Uani 1 1 d . U . . .
C25 C 0.63071(11) 0.4972(2) 0.81911(14) 0.0348(6) Uani 1 1 d . U . . .
H25 H 0.622048 0.507667 0.848521 0.042 Uiso 1 1 calc R . . . .
C26 C 0.62417(11) 0.56618(18) 0.77859(14) 0.0327(6) Uani 1 1 d . U . . .
C27 C 0.60208(14) 0.6557(2) 0.78350(16) 0.0467(7) Uani 1 1 d D U . . .
C28 C 0.67830(11) -0.0737(2) 0.44589(14) 0.0382(6) Uani 1 1 d . U . . .
H28 H 0.665536 -0.105563 0.407606 0.046 Uiso 1 1 calc R . . . .
C29 C 0.69853(11) 0.0145(2) 0.45906(14) 0.0388(6) Uani 1 1 d . U . . .
C30 C 0.71523(11) 0.0349(2) 0.52196(14) 0.0405(7) Uani 1 1 d . U . . .
C31 C 0.70401(12) -0.0394(2) 0.54631(14) 0.0436(7) Uani 1 1 d . U . . .
C32 C 0.67990(11) -0.1077(2) 0.49848(13) 0.0398(6) Uani 1 1 d . U . . .
C33 C 0.56776(11) -0.0886(2) 0.37778(13) 0.0373(6) Uani 1 1 d . U . . .
H33 H 0.580394 -0.145829 0.375585 0.045 Uiso 1 1 calc R . . . .
C34 C 0.56691(11) -0.0089(2) 0.34612(12) 0.0373(6) Uani 1 1 d . U . . .
C35 C 0.54392(10) 0.05961(18) 0.36059(13) 0.0333(6) Uani 1 1 d . U . . .
C36 C 0.53182(10) 0.02252(19) 0.40137(12) 0.0309(5) Uani 1 1 d . U . . .
C37 C 0.54705(11) -0.06957(18) 0.41274(13) 0.0337(6) Uani 1 1 d . U . . .
C38 C 0.70421(15) 0.0766(3) 0.41688(19) 0.0535(8) Uani 1 1 d . U . . .
H38A H 0.688183 0.048655 0.375144 0.080 Uiso 1 1 calc GR . . . .
H38B H 0.741096 0.087229 0.435648 0.080 Uiso 1 1 calc GR . . . .
H38C H 0.687043 0.134215 0.412409 0.080 Uiso 1 1 calc GR . . . .
C39 C 0.74226(12) 0.1207(3) 0.55540(18) 0.0563(9) Uani 1 1 d . U . . .
H39A H 0.725105 0.171893 0.526504 0.084 Uiso 1 1 calc GR . . . .
H39B H 0.778541 0.117827 0.569350 0.084 Uiso 1 1 calc GR . . . .
H39C H 0.740832 0.128570 0.592254 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.71526(16) -0.0484(3) 0.61070(15) 0.0604(11) Uani 1 1 d . U . . .
H40A H 0.737455 -0.101189 0.631900 0.091 Uiso 1 1 calc GR . . . .
H40B H 0.682679 -0.055952 0.607225 0.091 Uiso 1 1 calc GR . . . .
H40C H 0.733057 0.006062 0.635356 0.091 Uiso 1 1 calc GR . . . .
C41 C 0.66716(15) -0.2015(2) 0.50712(18) 0.0562(9) Uani 1 1 d . U . . .
H41A H 0.654014 -0.199732 0.533768 0.084 Uiso 1 1 calc GR . . . .
H41B H 0.698466 -0.238930 0.527486 0.084 Uiso 1 1 calc GR . . . .
H41C H 0.640641 -0.227217 0.465768 0.084 Uiso 1 1 calc GR . . . .
C42 C 0.57965(14) -0.0035(3) 0.29789(15) 0.0576(10) Uani 1 1 d . U . . .
H42A H 0.593846 0.056390 0.299782 0.086 Uiso 1 1 calc GR . . . .
H42B H 0.548083 -0.013341 0.255519 0.086 Uiso 1 1 calc GR . . . .
H42C H 0.605321 -0.049853 0.306955 0.086 Uiso 1 1 calc GR . . . .
C43 C 0.53303(13) 0.1547(2) 0.33718(15) 0.0463(8) Uani 1 1 d . U . . .
H43A H 0.544104 0.195866 0.372587 0.070 Uiso 1 1 calc GR . . . .
H43B H 0.495761 0.162054 0.305184 0.070 Uiso 1 1 calc GR . . . .
H43C H 0.552082 0.168620 0.318388 0.070 Uiso 1 1 calc GR . . . .
C44 C 0.50540(12) 0.0709(2) 0.42677(17) 0.0443(7) Uani 1 1 d . U . . .
H44A H 0.511686 0.038538 0.463787 0.066 Uiso 1 1 calc GR . . . .
H44B H 0.468030 0.073537 0.394080 0.066 Uiso 1 1 calc GR . . . .
H44C H 0.519204 0.132447 0.439080 0.066 Uiso 1 1 calc GR . . . .
C45 C 0.54005(14) -0.1335(2) 0.45260(17) 0.0481(8) Uani 1 1 d . U . . .
H45A H 0.554490 -0.192630 0.453433 0.072 Uiso 1 1 calc GR . . . .
H45B H 0.503017 -0.139852 0.434628 0.072 Uiso 1 1 calc GR . . . .
H45C H 0.558073 -0.109791 0.495779 0.072 Uiso 1 1 calc GR . . . .
F1A F 0.4765(3) 0.3323(4) 0.6347(5) 0.090(2) Uani 0.5 1 d D U P A 2
F2A F 0.4885(4) 0.4402(8) 0.6941(4) 0.111(3) Uani 0.5 1 d D U P A 2
F3A F 0.4313(2) 0.4479(9) 0.5969(6) 0.136(4) Uani 0.5 1 d D U P A 2
F4A F 0.5551(4) 0.6684(9) 0.5203(6) 0.072(3) Uiso 0.25 1 d D U P B 2
F5A F 0.5277(8) 0.7277(10) 0.5704(8) 0.126(6) Uiso 0.25 1 d D U P B 2
F6A F 0.4833(4) 0.6466(8) 0.4887(4) 0.063(2) Uiso 0.25 1 d D U P B 2
F17A F 0.5635(4) 0.6803(9) 0.7312(5) 0.075(4) Uiso 0.25 1 d D U P C 2
F16A F 0.5937(4) 0.6563(7) 0.8257(4) 0.052(2) Uiso 0.25 1 d D U P C 2
F18A F 0.6369(7) 0.7181(12) 0.8091(9) 0.097(6) Uiso 0.25 1 d D U 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 O3 2.3686(19) . ?
Gd1 O4 2.3551(18) . ?
Gd1 O5 2.3847(18) . ?
Gd1 O6 2.3585(19) . ?
Gd1 O7 2.3668(17) . ?
Gd1 O8 2.3895(18) . ?
Gd1 N1 2.532(2) . ?
Gd1 N2 2.527(2) . ?
V1 O1 1.9869(18) . ?
V1 O2 1.9862(18) . ?
V1 C28 2.276(3) . ?
V1 C29 2.315(3) . ?
V1 C30 2.404(3) . ?
V1 C31 2.403(3) . ?
V1 C32 2.313(3) . ?
V1 C33 2.299(3) . ?
V1 C34 2.332(3) . ?
V1 C35 2.381(3) . ?
V1 C36 2.366(3) . ?
V1 C37 2.320(3) . ?
F1 C13 1.266(7) . ?
F2 C13 1.307(6) . ?
F3 C13 1.340(7) . ?
F4 C17 1.312(5) . ?
F5 C17 1.321(5) . ?
F6 C17 1.283(6) . ?
F7 C18 1.293(6) . ?
F8 C18 1.331(4) . ?
F9 C18 1.308(6) . ?
F10 C22 1.319(4) . ?
F11 C22 1.336(4) . ?
F12 C22 1.281(4) . ?
F13 C23 1.313(4) . ?
F14 C23 1.325(4) . ?
F15 C23 1.316(4) . ?
F16 C27 1.308(5) . ?
F17 C27 1.333(5) . ?
F18 C27 1.317(4) . ?
O1 C5 1.333(3) . ?
O2 C6 1.333(3) . ?
O3 C14 1.243(3) . ?
O4 C16 1.248(3) . ?
O5 C19 1.252(3) . ?
O6 C21 1.253(3) . ?
O7 C24 1.255(3) . ?
O8 C26 1.252(3) . ?
N1 C1 1.326(3) . ?
N1 C12 1.360(3) . ?
N2 C10 1.325(3) . ?
N2 C11 1.364(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 C5 1.428(3) . ?
C4 C12 1.415(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.423(3) . ?
C7 C8 1.411(3) . ?
C7 C11 1.417(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.436(3) . ?
C13 C14 1.538(5) . ?
C13 F1A 1.321(7) . ?
C13 F2A 1.320(7) . ?
C13 F3A 1.256(6) . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 C17 1.532(4) . ?
C17 F4A 1.296(10) . ?
C17 F5A 1.227(12) . ?
C17 F6A 1.320(9) . ?
C18 C19 1.544(4) . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C21 C22 1.531(4) . ?
C23 C24 1.531(4) . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 C27 1.534(4) . ?
C27 F17A 1.246(11) . ?
C27 F16A 1.253(9) . ?
C27 F18A 1.288(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(5) . ?
C28 C32 1.416(4) . ?
C29 C30 1.420(4) . ?
C29 C38 1.506(5) . ?
C30 C31 1.406(5) . ?
C30 C39 1.497(5) . ?
C31 C32 1.430(4) . ?
C31 C40 1.488(5) . ?
C32 C41 1.495(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(5) . ?
C33 C37 1.404(4) . ?
C34 C35 1.411(4) . ?
C34 C42 1.505(4) . ?
C35 C36 1.413(4) . ?
C35 C43 1.492(4) . ?
C36 C37 1.419(4) . ?
C36 C44 1.497(4) . ?
C37 C45 1.499(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
O3 Gd1 O5 142.02(7) . . ?
O3 Gd1 O8 77.39(7) . . ?
O3 Gd1 N1 106.11(7) . . ?
O3 Gd1 N2 72.51(7) . . ?
O4 Gd1 O3 72.07(7) . . ?
O4 Gd1 O5 142.99(7) . . ?
O4 Gd1 O6 77.87(7) . . ?
O4 Gd1 O7 138.31(6) . . ?
O4 Gd1 O8 74.99(7) . . ?
O4 Gd1 N1 74.03(7) . . ?
O4 Gd1 N2 114.30(7) . . ?
O5 Gd1 O8 118.33(7) . . ?
O5 Gd1 N1 80.32(7) . . ?
O5 Gd1 N2 76.94(7) . . ?
O6 Gd1 O3 146.31(7) . . ?
O6 Gd1 O5 71.38(7) . . ?
O6 Gd1 O7 120.19(7) . . ?
O6 Gd1 O8 80.49(7) . . ?
O6 Gd1 N1 79.21(7) . . ?
O6 Gd1 N2 135.71(7) . . ?
O7 Gd1 O3 76.29(7) . . ?
O7 Gd1 O5 76.72(6) . . ?
O7 Gd1 O8 72.14(6) . . ?
O7 Gd1 N1 142.05(6) . . ?
O7 Gd1 N2 80.11(6) . . ?
O8 Gd1 N1 145.80(7) . . ?
O8 Gd1 N2 142.97(7) . . ?
N2 Gd1 N1 65.42(7) . . ?
O1 V1 C28 119.92(10) . . ?
O1 V1 C29 84.74(10) . . ?
O1 V1 C30 77.05(10) . . ?
O1 V1 C31 104.26(10) . . ?
O1 V1 C32 135.36(10) . . ?
O1 V1 C33 134.57(9) . . ?
O1 V1 C34 100.69(10) . . ?
O1 V1 C35 77.47(8) . . ?
O1 V1 C36 91.71(9) . . ?
O1 V1 C37 126.89(9) . . ?
O2 V1 O1 82.07(7) . . ?
O2 V1 C28 132.93(9) . . ?
O2 V1 C29 127.83(9) . . ?
O2 V1 C30 92.89(9) . . ?
O2 V1 C31 76.86(9) . . ?
O2 V1 C32 98.31(9) . . ?
O2 V1 C33 117.95(10) . . ?
O2 V1 C34 135.87(9) . . ?
O2 V1 C35 106.74(9) . . ?
O2 V1 C36 77.78(9) . . ?
O2 V1 C37 83.41(9) . . ?
C28 V1 C29 35.66(11) . . ?
C28 V1 C30 58.07(11) . . ?
C28 V1 C31 58.25(10) . . ?
C28 V1 C32 35.93(11) . . ?
C28 V1 C33 77.62(11) . . ?
C28 V1 C34 83.97(10) . . ?
C28 V1 C35 118.02(10) . . ?
C28 V1 C36 135.43(10) . . ?
C28 V1 C37 107.12(11) . . ?
C29 V1 C30 34.95(10) . . ?
C29 V1 C31 58.11(11) . . ?
C29 V1 C34 96.13(11) . . ?
C29 V1 C35 119.11(11) . . ?
C29 V1 C36 153.01(10) . . ?
C29 V1 C37 140.99(11) . . ?
C31 V1 C30 34.02(12) . . ?
C32 V1 C29 59.75(12) . . ?
C32 V1 C30 58.31(12) . . ?
C32 V1 C31 35.24(11) . . ?
C32 V1 C34 108.64(11) . . ?
C32 V1 C35 141.78(10) . . ?
C32 V1 C36 132.29(11) . . ?
C32 V1 C37 97.19(11) . . ?
C33 V1 C29 107.03(11) . . ?
C33 V1 C30 135.59(11) . . ?
C33 V1 C31 119.40(11) . . ?
C33 V1 C32 84.69(11) . . ?
C33 V1 C34 35.83(11) . . ?
C33 V1 C35 58.24(10) . . ?
C33 V1 C36 58.01(10) . . ?
C33 V1 C37 35.38(11) . . ?
C34 V1 C30 130.92(11) . . ?
C34 V1 C31 141.53(11) . . ?
C34 V1 C35 34.82(10) . . ?
C34 V1 C36 58.19(10) . . ?
C35 V1 C30 145.11(11) . . ?
C35 V1 C31 176.27(11) . . ?
C36 V1 C30 166.39(10) . . ?
C36 V1 C31 147.67(11) . . ?
C36 V1 C35 34.62(10) . . ?
C37 V1 C30 154.55(11) . . ?
C37 V1 C31 121.46(12) . . ?
C37 V1 C34 59.54(11) . . ?
C37 V1 C35 58.69(10) . . ?
C37 V1 C36 35.23(9) . . ?
C5 O1 V1 111.29(15) . . ?
C6 O2 V1 111.37(15) . . ?
C14 O3 Gd1 134.2(2) . . ?
C16 O4 Gd1 134.00(19) . . ?
C19 O5 Gd1 134.55(18) . . ?
C21 O6 Gd1 135.01(17) . . ?
C24 O7 Gd1 133.35(17) . . ?
C26 O8 Gd1 131.82(18) . . ?
C1 N1 Gd1 122.90(17) . . ?
C1 N1 C12 118.6(2) . . ?
C12 N1 Gd1 118.39(15) . . ?
C10 N2 Gd1 122.97(16) . . ?
C10 N2 C11 118.6(2) . . ?
C11 N2 Gd1 118.37(15) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 122.5(2) . . ?
C3 C4 C12 117.7(2) . . ?
C12 C4 C5 119.7(2) . . ?
O1 C5 C4 121.8(2) . . ?
O1 C5 C6 117.6(2) . . ?
C6 C5 C4 120.6(2) . . ?
O2 C6 C5 117.4(2) . . ?
O2 C6 C7 121.7(2) . . ?
C5 C6 C7 120.8(2) . . ?
C8 C7 C6 122.4(2) . . ?
C8 C7 C11 117.9(2) . . ?
C11 C7 C6 119.6(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 121.8(2) . . ?
N2 C11 C12 118.5(2) . . ?
C7 C11 C12 119.6(2) . . ?
N1 C12 C4 122.0(2) . . ?
N1 C12 C11 118.4(2) . . ?
C4 C12 C11 119.5(2) . . ?
F1 C13 F2 109.0(7) . . ?
F1 C13 F3 109.8(8) . . ?
F1 C13 C14 114.3(4) . . ?
F2 C13 F3 102.2(5) . . ?
F2 C13 C14 111.3(4) . . ?
F3 C13 C14 109.5(4) . . ?
F1A C13 C14 111.1(4) . . ?
F2A C13 C14 108.5(4) . . ?
F2A C13 F1A 104.5(6) . . ?
F3A C13 C14 116.3(4) . . ?
F3A C13 F1A 107.3(8) . . ?
F3A C13 F2A 108.5(8) . . ?
O3 C14 C13 114.0(3) . . ?
O3 C14 C15 128.1(3) . . ?
C15 C14 C13 117.8(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
O4 C16 C15 127.8(3) . . ?
O4 C16 C17 113.7(3) . . ?
C15 C16 C17 118.5(3) . . ?
F4 C17 F5 101.5(4) . . ?
F4 C17 C16 111.7(3) . . ?
F5 C17 C16 113.4(3) . . ?
F6 C17 F4 106.0(5) . . ?
F6 C17 F5 111.4(5) . . ?
F6 C17 C16 112.2(3) . . ?
F4A C17 C16 112.0(6) . . ?
F4A C17 F6A 95.5(7) . . ?
F5A C17 C16 113.1(9) . . ?
F5A C17 F4A 112.8(11) . . ?
F5A C17 F6A 112.0(11) . . ?
F6A C17 C16 110.1(5) . . ?
F7 C18 F8 107.1(4) . . ?
F7 C18 F9 105.5(4) . . ?
F7 C18 C19 112.2(3) . . ?
F8 C18 C19 112.6(3) . . ?
F9 C18 F8 109.3(4) . . ?
F9 C18 C19 109.9(4) . . ?
O5 C19 C18 114.7(3) . . ?
O5 C19 C20 127.8(3) . . ?
C20 C19 C18 117.5(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
O6 C21 C20 127.6(3) . . ?
O6 C21 C22 114.7(3) . . ?
C20 C21 C22 117.7(3) . . ?
F10 C22 F11 104.5(3) . . ?
F10 C22 C21 110.6(3) . . ?
F11 C22 C21 113.4(3) . . ?
F12 C22 F10 109.5(4) . . ?
F12 C22 F11 108.2(3) . . ?
F12 C22 C21 110.4(3) . . ?
F13 C23 F14 106.1(3) . . ?
F13 C23 F15 106.4(3) . . ?
F13 C23 C24 112.3(2) . . ?
F14 C23 C24 113.1(3) . . ?
F15 C23 F14 108.0(3) . . ?
F15 C23 C24 110.6(3) . . ?
O7 C24 C23 114.0(2) . . ?
O7 C24 C25 128.1(3) . . ?
C25 C24 C23 117.9(2) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
O8 C26 C25 127.8(3) . . ?
O8 C26 C27 115.1(3) . . ?
C25 C26 C27 117.1(3) . . ?
F16 C27 F17 109.2(5) . . ?
F16 C27 F18 104.2(4) . . ?
F16 C27 C26 111.3(3) . . ?
F17 C27 C26 111.7(3) . . ?
F18 C27 F17 106.8(4) . . ?
F18 C27 C26 113.2(3) . . ?
F17A C27 C26 111.8(7) . . ?
F17A C27 F16A 112.2(8) . . ?
F17A C27 F18A 111.3(11) . . ?
F16A C27 C26 113.8(6) . . ?
F16A C27 F18A 95.0(10) . . ?
F18A C27 C26 111.7(10) . . ?
V1 C28 H28 119.4 . . ?
C29 C28 V1 73.67(16) . . ?
C29 C28 H28 125.2 . . ?
C29 C28 C32 109.5(3) . . ?
C32 C28 V1 73.47(16) . . ?
C32 C28 H28 125.2 . . ?
C28 C29 V1 70.67(17) . . ?
C28 C29 C30 107.2(3) . . ?
C28 C29 C38 127.9(3) . . ?
C30 C29 V1 75.95(17) . . ?
C30 C29 C38 124.9(3) . . ?
C38 C29 V1 120.8(2) . . ?
C29 C30 V1 69.10(16) . . ?
C29 C30 C39 123.8(3) . . ?
C31 C30 V1 72.97(17) . . ?
C31 C30 C29 108.5(3) . . ?
C31 C30 C39 127.7(3) . . ?
C39 C30 V1 125.7(2) . . ?
C30 C31 V1 73.01(16) . . ?
C30 C31 C32 108.3(3) . . ?
C30 C31 C40 127.1(3) . . ?
C32 C31 V1 68.94(15) . . ?
C32 C31 C40 124.6(4) . . ?
C40 C31 V1 124.2(2) . . ?
C28 C32 V1 70.60(16) . . ?
C28 C32 C31 106.5(3) . . ?
C28 C32 C41 127.2(3) . . ?
C31 C32 V1 75.81(17) . . ?
C31 C32 C41 125.7(3) . . ?
C41 C32 V1 126.1(2) . . ?
V1 C33 H33 120.0 . . ?
C34 C33 V1 73.34(16) . . ?
C34 C33 H33 125.3 . . ?
C37 C33 V1 73.14(16) . . ?
C37 C33 H33 125.3 . . ?
C37 C33 C34 109.5(3) . . ?
C33 C34 V1 70.83(15) . . ?
C33 C34 C42 126.0(3) . . ?
C35 C34 V1 74.50(16) . . ?
C35 C34 C33 106.9(3) . . ?
C35 C34 C42 126.4(3) . . ?
C42 C34 V1 127.6(2) . . ?
C34 C35 V1 70.67(15) . . ?
C34 C35 C36 108.0(2) . . ?
C34 C35 C43 127.3(3) . . ?
C36 C35 V1 72.11(15) . . ?
C36 C35 C43 124.7(3) . . ?
C43 C35 V1 123.53(19) . . ?
C35 C36 V1 73.27(15) . . ?
C35 C36 C37 109.0(2) . . ?
C35 C36 C44 125.9(3) . . ?
C37 C36 V1 70.63(15) . . ?
C37 C36 C44 125.1(3) . . ?
C44 C36 V1 123.92(19) . . ?
C33 C37 V1 71.48(17) . . ?
C33 C37 C36 106.6(3) . . ?
C33 C37 C45 127.7(3) . . ?
C36 C37 V1 74.14(15) . . ?
C36 C37 C45 125.7(3) . . ?
C45 C37 V1 121.4(2) . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 O3 C14 C13 -171.7(2) . . . . ?
Gd1 O3 C14 C15 8.0(5) . . . . ?
Gd1 O4 C16 C15 -16.5(5) . . . . ?
Gd1 O4 C16 C17 163.7(2) . . . . ?
Gd1 O5 C19 C18 -171.4(3) . . . . ?
Gd1 O5 C19 C20 8.4(5) . . . . ?
Gd1 O6 C21 C20 -16.5(5) . . . . ?
Gd1 O6 C21 C22 162.4(2) . . . . ?
Gd1 O7 C24 C23 166.04(18) . . . . ?
Gd1 O7 C24 C25 -12.5(4) . . . . ?
Gd1 O8 C26 C25 22.8(5) . . . . ?
Gd1 O8 C26 C27 -158.4(2) . . . . ?
Gd1 N1 C1 C2 174.8(2) . . . . ?
Gd1 N1 C12 C4 -175.64(16) . . . . ?
Gd1 N1 C12 C11 7.1(3) . . . . ?
Gd1 N2 C10 C9 -174.3(2) . . . . ?
Gd1 N2 C11 C7 174.20(16) . . . . ?
Gd1 N2 C11 C12 -7.8(3) . . . . ?
V1 O1 C5 C4 176.92(17) . . . . ?
V1 O1 C5 C6 -3.4(3) . . . . ?
V1 O2 C6 C5 4.2(3) . . . . ?
V1 O2 C6 C7 -178.58(18) . . . . ?
V1 C28 C29 C30 67.8(2) . . . . ?
V1 C28 C29 C38 -114.5(3) . . . . ?
V1 C28 C32 C31 -68.0(2) . . . . ?
V1 C28 C32 C41 121.1(3) . . . . ?
V1 C29 C30 C31 62.7(2) . . . . ?
V1 C29 C30 C39 -119.8(3) . . . . ?
V1 C30 C31 C32 60.2(2) . . . . ?
V1 C30 C31 C40 -120.4(3) . . . . ?
V1 C31 C32 C28 64.41(19) . . . . ?
V1 C31 C32 C41 -124.5(3) . . . . ?
V1 C33 C34 C35 -66.33(19) . . . . ?
V1 C33 C34 C42 123.1(3) . . . . ?
V1 C33 C37 C36 66.40(18) . . . . ?
V1 C33 C37 C45 -115.8(3) . . . . ?
V1 C34 C35 C36 -62.85(19) . . . . ?
V1 C34 C35 C43 117.9(3) . . . . ?
V1 C35 C36 C37 -62.00(18) . . . . ?
V1 C35 C36 C44 120.1(3) . . . . ?
V1 C36 C37 C33 -64.59(19) . . . . ?
V1 C36 C37 C45 117.5(3) . . . . ?
F1 C13 C14 O3 10.7(9) . . . . ?
F1 C13 C14 C15 -169.1(9) . . . . ?
F2 C13 C14 O3 134.7(6) . . . . ?
F2 C13 C14 C15 -45.0(7) . . . . ?
F3 C13 C14 O3 -113.0(5) . . . . ?
F3 C13 C14 C15 67.2(6) . . . . ?
F7 C18 C19 O5 -57.1(5) . . . . ?
F7 C18 C19 C20 123.1(4) . . . . ?
F8 C18 C19 O5 -178.1(4) . . . . ?
F8 C18 C19 C20 2.1(6) . . . . ?
F9 C18 C19 O5 59.9(5) . . . . ?
F9 C18 C19 C20 -119.9(4) . . . . ?
F13 C23 C24 O7 42.4(4) . . . . ?
F13 C23 C24 C25 -138.9(3) . . . . ?
F14 C23 C24 O7 162.4(3) . . . . ?
F14 C23 C24 C25 -18.9(4) . . . . ?
F15 C23 C24 O7 -76.3(3) . . . . ?
F15 C23 C24 C25 102.4(3) . . . . ?
O1 C5 C6 O2 -0.6(3) . . . . ?
O1 C5 C6 C7 -177.8(2) . . . . ?
O2 C6 C7 C8 -1.1(4) . . . . ?
O2 C6 C7 C11 -179.1(2) . . . . ?
O3 C14 C15 C16 4.8(6) . . . . ?
O4 C16 C17 F4 -59.0(5) . . . . ?
O4 C16 C17 F5 -173.0(4) . . . . ?
O4 C16 C17 F6 59.8(6) . . . . ?
O4 C16 C17 F4A 21.1(7) . . . . ?
O4 C16 C17 F5A -107.8(12) . . . . ?
O4 C16 C17 F6A 126.1(6) . . . . ?
O5 C19 C20 C21 2.3(5) . . . . ?
O6 C21 C22 F10 68.1(4) . . . . ?
O6 C21 C22 F11 -174.9(3) . . . . ?
O6 C21 C22 F12 -53.3(4) . . . . ?
O7 C24 C25 C26 -3.3(5) . . . . ?
O8 C26 C27 F16 -94.9(5) . . . . ?
O8 C26 C27 F17 142.7(4) . . . . ?
O8 C26 C27 F18 22.1(5) . . . . ?
O8 C26 C27 F17A 54.5(8) . . . . ?
O8 C26 C27 F16A -177.2(6) . . . . ?
O8 C26 C27 F18A -71.0(10) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
N2 C11 C12 N1 0.4(3) . . . . ?
N2 C11 C12 C4 -176.9(2) . . . . ?
C1 N1 C12 C4 0.5(3) . . . . ?
C1 N1 C12 C11 -176.7(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 178.3(2) . . . . ?
C2 C3 C4 C12 -0.4(4) . . . . ?
C3 C4 C5 O1 0.7(4) . . . . ?
C3 C4 C5 C6 -178.9(2) . . . . ?
C3 C4 C12 N1 0.2(3) . . . . ?
C3 C4 C12 C11 177.4(2) . . . . ?
C4 C5 C6 O2 179.1(2) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C5 C4 C12 N1 -178.5(2) . . . . ?
C5 C4 C12 C11 -1.3(3) . . . . ?
C5 C6 C7 C8 176.0(2) . . . . ?
C5 C6 C7 C11 -2.0(3) . . . . ?
C6 C7 C8 C9 -176.4(2) . . . . ?
C6 C7 C11 N2 178.4(2) . . . . ?
C6 C7 C11 C12 0.4(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C7 C11 C12 N1 178.5(2) . . . . ?
C7 C11 C12 C4 1.2(3) . . . . ?
C8 C7 C11 N2 0.4(3) . . . . ?
C8 C7 C11 C12 -177.7(2) . . . . ?
C8 C9 C10 N2 0.2(4) . . . . ?
C10 N2 C11 C7 -2.0(3) . . . . ?
C10 N2 C11 C12 176.0(2) . . . . ?
C11 N2 C10 C9 1.8(4) . . . . ?
C11 C7 C8 C9 1.6(4) . . . . ?
C12 N1 C1 C2 -1.2(4) . . . . ?
C12 C4 C5 O1 179.4(2) . . . . ?
C12 C4 C5 C6 -0.2(3) . . . . ?
C13 C14 C15 C16 -175.5(3) . . . . ?
C14 C15 C16 O4 -0.6(5) . . . . ?
C14 C15 C16 C17 179.3(3) . . . . ?
C15 C16 C17 F4 121.1(4) . . . . ?
C15 C16 C17 F5 7.1(5) . . . . ?
C15 C16 C17 F6 -120.1(6) . . . . ?
C15 C16 C17 F4A -158.8(7) . . . . ?
C15 C16 C17 F5A 72.3(12) . . . . ?
C15 C16 C17 F6A -53.8(7) . . . . ?
C18 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 O6 1.5(5) . . . . ?
C19 C20 C21 C22 -177.3(3) . . . . ?
C20 C21 C22 F10 -112.9(3) . . . . ?
C20 C21 C22 F11 4.1(4) . . . . ?
C20 C21 C22 F12 125.7(4) . . . . ?
C23 C24 C25 C26 178.2(3) . . . . ?
C24 C25 C26 O8 -2.3(5) . . . . ?
C24 C25 C26 C27 178.9(3) . . . . ?
C25 C26 C27 F16 84.1(5) . . . . ?
C25 C26 C27 F17 -38.3(5) . . . . ?
C25 C26 C27 F18 -158.9(3) . . . . ?
C25 C26 C27 F17A -126.6(7) . . . . ?
C25 C26 C27 F16A 1.8(7) . . . . ?
C25 C26 C27 F18A 108.0(10) . . . . ?
C28 C29 C30 V1 -64.25(19) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
C28 C29 C30 C39 176.0(3) . . . . ?
C29 C28 C32 V1 65.4(2) . . . . ?
C29 C28 C32 C31 -2.6(3) . . . . ?
C29 C28 C32 C41 -173.5(3) . . . . ?
C29 C30 C31 V1 -60.3(2) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C29 C30 C31 C40 179.3(3) . . . . ?
C30 C31 C32 V1 -62.8(2) . . . . ?
C30 C31 C32 C28 1.6(3) . . . . ?
C30 C31 C32 C41 172.7(3) . . . . ?
C32 C28 C29 V1 -65.3(2) . . . . ?
C32 C28 C29 C30 2.6(3) . . . . ?
C32 C28 C29 C38 -179.8(3) . . . . ?
C33 C34 C35 V1 63.86(18) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C33 C34 C35 C43 -178.2(3) . . . . ?
C34 C33 C37 V1 -64.8(2) . . . . ?
C34 C33 C37 C36 1.6(3) . . . . ?
C34 C33 C37 C45 179.4(3) . . . . ?
C34 C35 C36 V1 61.93(19) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C34 C35 C36 C44 -178.0(3) . . . . ?
C35 C36 C37 V1 63.67(19) . . . . ?
C35 C36 C37 C33 -0.9(3) . . . . ?
C35 C36 C37 C45 -178.8(3) . . . . ?
C37 C33 C34 V1 64.72(19) . . . . ?
C37 C33 C34 C35 -1.6(3) . . . . ?
C37 C33 C34 C42 -172.2(3) . . . . ?
C38 C29 C30 V1 118.0(3) . . . . ?
C38 C29 C30 C31 -179.3(3) . . . . ?
C38 C29 C30 C39 -1.8(5) . . . . ?
C39 C30 C31 V1 122.4(3) . . . . ?
C39 C30 C31 C32 -177.4(3) . . . . ?
C39 C30 C31 C40 1.9(5) . . . . ?
C40 C31 C32 V1 117.8(3) . . . . ?
C40 C31 C32 C28 -177.7(3) . . . . ?
C40 C31 C32 C41 -6.7(5) . . . . ?
C42 C34 C35 V1 -125.6(3) . . . . ?
C42 C34 C35 C36 171.5(3) . . . . ?
C42 C34 C35 C43 -7.7(5) . . . . ?
C43 C35 C36 V1 -118.8(3) . . . . ?
C43 C35 C36 C37 179.2(3) . . . . ?
C43 C35 C36 C44 1.3(4) . . . . ?
C44 C36 C37 V1 -118.4(3) . . . . ?
C44 C36 C37 C33 177.0(3) . . . . ?
C44 C36 C37 C45 -0.9(4) . . . . ?
F1A C13 C14 O3 -40.0(6) . . . . ?
F1A C13 C14 C15 140.2(6) . . . . ?
F2A C13 C14 O3 74.4(7) . . . . ?
F2A C13 C14 C15 -105.4(7) . . . . ?
F3A C13 C14 O3 -163.1(9) . . . . ?
F3A C13 C14 C15 17.2(10) . . . . ?

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1832430'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# mo_jhgla020_r1_0m [
# Y(hfac)3(N,N'-pd)]Tol
_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT430_mo_jhgla020_r1_0m   
;
PROBLEM: Short Inter D...A Contact  O2       ..O4               2.83 Ang.  
RESPONSE: Both oxygen positions are well determined, the distance 
is likely a consequence of the O2 (dp oxygen) pointing towards the
Y (distance 3.155 angstrom).
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H9 F18 N2 O8 Y, C7 H8'
_chemical_formula_sum            'C34 H17 F18 N2 O8 Y'
_chemical_formula_weight         1012.41
_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'
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'
Y Y -2.7962 3.5667 '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                   12.9792(9)
_cell_length_b                   16.4628(13)
_cell_length_c                   17.8859(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.679(3)
_cell_angle_gamma                90
_cell_volume                     3713.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0517 after correction. The Ratio of minimum to maximum transmission is 0.7650. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31693
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      100
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6690
_reflns_number_total             8274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8274
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.083
_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)+(0.0590P)²+10.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          
;          
There is disorder present in a number of the CF3 groups. In most cases
the F are modelled over 2 different positions with occupancy 0.8/0.2 
and distance restraints applied. In one case the C atom is also disordered
and one of the F atoms is common to both orientations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-C13 = F2A-C13 = F2-C13 = F3A-C13 = F1A-C13 = F1-C13 = F15A-C23 = F13A-C23 =
  F14A-C23 = F14-C23 = F13-C23 = F15-C23 = F16-C27A = F16-C27 = F18-C27 = F17A-
 C27A = F17-C27 = F18A-C27A = F9-C18 = F8A-C18 = F8-C18 = F7A-C18 = F7-C18 =
 F9A-C18
 1.336 with sigma of 0.02
 F14A-F15A \\sim F15-F13 \\sim F13A-F15A \\sim F13-F14
 with sigma of 0.02
3. Others
 Fixed Sof: F1(0.8) F2(0.8) F3(0.8) F7(0.8) F8(0.8) F9(0.8) F13(0.8) F14(0.8)
 F15(0.8) F17(0.8) F18(0.8) C27(0.8) F1A(0.2) F2A(0.2) F3A(0.2) F7A(0.2)
 F8A(0.2) F9A(0.2) F13A(0.2) F14A(0.2) F15A(0.2) F17A(0.2) F18A(0.2) C27A(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20),
 C25(H25), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C7T(H7T)
4.b Idealised Me refined as rotating group:
 C1T(H1TA,H1TB,H1TC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30112(3) 0.76542(2) 0.25659(2) 0.02152(11) Uani 1 1 d . . . . .
F1 F 0.4761(4) 0.6703(3) 0.5145(2) 0.0550(10) Uani 0.8 1 d D . P A 1
F2 F 0.5400(4) 0.7895(2) 0.5291(2) 0.0466(10) Uani 0.8 1 d D . P A 1
F3 F 0.6385(3) 0.6893(3) 0.51436(18) 0.0542(10) Uani 0.8 1 d D . P A 1
F4 F 0.6139(2) 0.64195(16) 0.19527(17) 0.0462(7) Uani 1 1 d . . . . .
F5 F 0.73836(18) 0.69528(16) 0.28244(15) 0.0406(6) Uani 1 1 d . . . . .
F6 F 0.65151(19) 0.76819(15) 0.18917(15) 0.0384(6) Uani 1 1 d . . . . .
F7 F 0.3042(4) 0.9288(2) 0.0331(2) 0.0537(11) Uani 0.8 1 d D . P B 1
F8 F 0.3275(4) 1.0419(3) 0.0912(2) 0.0688(14) Uani 0.8 1 d D . P B 1
F9 F 0.1711(3) 0.9998(3) 0.0422(2) 0.0590(11) Uani 0.8 1 d D . P B 1
F10 F 0.1331(2) 1.07266(16) 0.30314(17) 0.0521(7) Uani 1 1 d . . . . .
F11 F 0.2750(2) 1.03930(15) 0.38648(15) 0.0443(6) Uani 1 1 d . . . . .
F12 F 0.1317(2) 0.97091(16) 0.37863(15) 0.0451(7) Uani 1 1 d . . . . .
F13 F 0.0401(3) 0.7663(2) 0.4324(2) 0.0552(10) Uani 0.8 1 d D . P C 1
F14 F 0.1124(3) 0.6516(2) 0.43760(19) 0.0484(9) Uani 0.8 1 d D . P C 1
F15 F -0.0500(3) 0.6640(5) 0.3738(3) 0.0533(14) Uani 0.8 1 d D . P C 1
F16 F -0.1446(2) 0.7873(2) 0.12680(17) 0.0591(9) Uani 1 1 d D . . . .
F17 F -0.0310(3) 0.8414(3) 0.0754(2) 0.0467(9) Uani 0.8 1 d D . P D 1
F18 F -0.0546(3) 0.7129(2) 0.06681(19) 0.0504(9) Uani 0.8 1 d D . P D 1
O1 O 0.4396(3) 0.44834(19) 0.04281(19) 0.0448(8) Uani 1 1 d . . . . .
O2 O 0.5270(3) 0.40232(17) 0.19070(19) 0.0423(7) Uani 1 1 d . . . . .
O3 O 0.4129(2) 0.75408(15) 0.37997(15) 0.0252(5) Uani 1 1 d . . . . .
O4 O 0.4707(2) 0.74847(15) 0.23865(16) 0.0267(6) Uani 1 1 d . . . . .
O5 O 0.3056(2) 0.86598(15) 0.16569(15) 0.0265(6) Uani 1 1 d . . . . .
O6 O 0.2505(2) 0.88271(15) 0.30782(15) 0.0273(6) Uani 1 1 d . . . . .
O7 O 0.1837(2) 0.72058(16) 0.32827(16) 0.0283(6) Uani 1 1 d . . . . .
O8 O 0.1296(2) 0.77474(17) 0.17825(16) 0.0295(6) Uani 1 1 d . . . . .
N1 N 0.2955(2) 0.68159(18) 0.13912(17) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.3383(3) 0.61410(19) 0.27933(19) 0.0265(7) Uani 1 1 d . . . . .
C1 C 0.2649(3) 0.7128(2) 0.0678(2) 0.0291(8) Uani 1 1 d . . . . .
H1 H 0.227852 0.761616 0.061582 0.035 Uiso 1 1 calc R . . . .
C2 C 0.2853(3) 0.6761(2) 0.0032(2) 0.0299(8) Uani 1 1 d . . . . .
H2 H 0.262036 0.699652 -0.045119 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3408(3) 0.6041(2) 0.0119(2) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.357923 0.579170 -0.030184 0.037 Uiso 1 1 calc R . . . .
C4 C 0.3708(3) 0.5695(2) 0.0842(2) 0.0276(8) Uani 1 1 d . . . . .
C5 C 0.4261(3) 0.4896(2) 0.0958(2) 0.0321(9) Uani 1 1 d . . . . .
C6 C 0.4646(3) 0.4586(2) 0.1779(2) 0.0309(8) Uani 1 1 d . . . . .
C7 C 0.4247(3) 0.4990(2) 0.2392(2) 0.0284(8) Uani 1 1 d . . . . .
C8 C 0.4394(3) 0.4646(2) 0.3117(3) 0.0351(9) Uani 1 1 d . . . . .
H8 H 0.475059 0.415531 0.322980 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4001(4) 0.5045(2) 0.3669(3) 0.0363(9) Uani 1 1 d . . . . .
H9 H 0.406289 0.481864 0.415398 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3511(3) 0.5795(2) 0.3484(2) 0.0310(8) Uani 1 1 d . . . . .
H10 H 0.326040 0.606793 0.386061 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3714(3) 0.5734(2) 0.2245(2) 0.0251(7) Uani 1 1 d . . . . .
C12 C 0.3467(3) 0.6096(2) 0.1466(2) 0.0232(7) Uani 1 1 d . . . . .
C13 C 0.5441(3) 0.7226(2) 0.4912(2) 0.0333(9) Uani 1 1 d D . . . .
C14 C 0.5087(3) 0.7350(2) 0.4044(2) 0.0278(8) Uani 1 1 d . . . . .
C15 C 0.5836(3) 0.7211(2) 0.3614(2) 0.0294(8) Uani 1 1 d . . . . .
H15 H 0.652186 0.706332 0.386441 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5577(3) 0.7289(2) 0.2817(2) 0.0241(7) Uani 1 1 d . . . . .
C17 C 0.6419(3) 0.7086(2) 0.2372(2) 0.0302(8) Uani 1 1 d . . . . .
C18 C 0.2675(3) 0.9769(2) 0.0796(2) 0.0314(9) Uani 1 1 d D . . . .
C19 C 0.2656(3) 0.9358(2) 0.1565(2) 0.0262(8) Uani 1 1 d . . . . .
C20 C 0.2232(3) 0.9809(2) 0.2076(2) 0.0301(8) Uani 1 1 d . . . . .
H20 H 0.194696 1.031912 0.192905 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2226(3) 0.9516(2) 0.2801(2) 0.0274(8) Uani 1 1 d . . . . .
C22 C 0.1888(4) 1.0096(2) 0.3373(3) 0.0365(10) Uani 1 1 d . . . . .
C23 C 0.0457(4) 0.6962(3) 0.3895(3) 0.0497(12) Uani 1 1 d D . . . .
C24 C 0.0846(3) 0.7207(2) 0.3189(2) 0.0299(8) Uani 1 1 d . . . . .
C25 C 0.0087(3) 0.7414(3) 0.2539(3) 0.0346(9) Uani 1 1 d . . . . .
H25 H -0.062633 0.739470 0.254621 0.041 Uiso 1 1 calc R . . . .
C26 C 0.0376(3) 0.7653(3) 0.1870(2) 0.0301(8) Uani 1 1 d . . . . .
C27 C -0.0503(4) 0.7760(3) 0.1140(3) 0.0298(11) Uani 0.8 1 d D . P D 1
F1A F 0.5282(17) 0.6506(10) 0.5117(12) 0.069(6) Uiso 0.2 1 d D . P A 2
F2A F 0.6490(12) 0.7411(12) 0.5166(11) 0.065(5) Uiso 0.2 1 d D . P A 2
F3A F 0.5018(17) 0.7717(12) 0.5323(13) 0.063(7) Uiso 0.2 1 d D . P A 2
F7A F 0.2405(18) 0.9262(12) 0.0229(11) 0.077(7) Uiso 0.2 1 d D . P B 2
F8A F 0.2162(14) 1.0459(9) 0.0659(10) 0.061(4) Uiso 0.2 1 d D . P B 2
F9A F 0.3666(11) 0.9961(12) 0.0747(11) 0.064(5) Uiso 0.2 1 d D . P B 2
F13A F 0.0915(13) 0.7069(12) 0.4535(8) 0.062(4) Uiso 0.2 1 d D . P C 2
F14A F 0.0719(15) 0.6043(9) 0.3897(11) 0.075(5) Uiso 0.2 1 d D . P C 2
F15A F -0.0584(12) 0.6867(18) 0.375(2) 0.068(11) Uiso 0.2 1 d D . P C 2
F17A F -0.026(2) 0.8016(18) 0.0556(14) 0.101(10) Uiso 0.2 1 d D . P D 2
F18A F -0.0363(18) 0.9023(12) 0.1252(13) 0.095(6) Uiso 0.2 1 d D . P D 2
C27A C -0.0485(16) 0.8217(14) 0.1205(15) 0.048(6) Uiso 0.2 1 d D . P D 2
C1T C 0.1037(6) 0.4894(4) 0.2903(4) 0.0756(18) Uani 1 1 d . . . . .
H1TA H 0.110515 0.546097 0.303074 0.113 Uiso 1 1 calc GR . . . .
H1TB H 0.153107 0.458794 0.328362 0.113 Uiso 1 1 calc GR . . . .
H1TC H 0.032807 0.471774 0.289148 0.113 Uiso 1 1 calc GR . . . .
C2T C 0.1268(4) 0.4760(3) 0.2117(3) 0.0505(12) Uani 1 1 d . . . . .
C3T C 0.1009(4) 0.5328(3) 0.1533(4) 0.0570(15) Uani 1 1 d . . . . .
H3T H 0.073227 0.582849 0.162682 0.068 Uiso 1 1 calc R . . . .
C4T C 0.1161(4) 0.5155(4) 0.0813(4) 0.0595(16) Uani 1 1 d . . . . .
H4T H 0.097457 0.553551 0.041986 0.071 Uiso 1 1 calc R . . . .
C5T C 0.1582(5) 0.4428(4) 0.0674(4) 0.0651(16) Uani 1 1 d . . . . .
H5T H 0.167677 0.431060 0.018574 0.078 Uiso 1 1 calc R . . . .
C6T C 0.1861(5) 0.3878(4) 0.1247(4) 0.0679(17) Uani 1 1 d . . . . .
H6T H 0.216288 0.338684 0.115450 0.082 Uiso 1 1 calc R . . . .
C7T C 0.1703(4) 0.4038(3) 0.1965(4) 0.0597(15) Uani 1 1 d . . . . .
H7T H 0.189355 0.365133 0.235257 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 3.155(3) 2_655 ?
Y1 O3 2.344(3) . ?
Y1 O4 2.316(3) . ?
Y1 O5 2.331(2) . ?
Y1 O6 2.299(3) . ?
Y1 O7 2.332(3) . ?
Y1 O8 2.338(3) . ?
Y1 N1 2.501(3) . ?
Y1 N2 2.552(3) . ?
F1 C13 1.367(5) . ?
F2 C13 1.301(5) . ?
F3 C13 1.317(5) . ?
F4 C17 1.331(5) . ?
F5 C17 1.338(5) . ?
F6 C17 1.329(5) . ?
F7 C18 1.316(5) . ?
F8 C18 1.310(5) . ?
F9 C18 1.326(5) . ?
F10 C22 1.328(5) . ?
F11 C22 1.341(5) . ?
F12 C22 1.327(5) . ?
F13 C23 1.397(6) . ?
F14 C23 1.295(6) . ?
F15 C23 1.318(6) . ?
F16 C27 1.311(5) . ?
F16 C27A 1.398(17) . ?
F17 C27 1.333(6) . ?
F18 C27 1.332(6) . ?
O1 C5 1.213(5) . ?
O2 C6 1.216(5) . ?
O3 C14 1.256(5) . ?
O4 C16 1.249(5) . ?
O5 C19 1.257(4) . ?
O6 C21 1.256(4) . ?
O7 C24 1.257(5) . ?
O8 C26 1.251(5) . ?
N1 C1 1.345(5) . ?
N1 C12 1.350(5) . ?
N2 C10 1.335(5) . ?
N2 C11 1.340(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.488(5) . ?
C4 C12 1.394(5) . ?
C5 C6 1.524(6) . ?
C6 C7 1.476(6) . ?
C7 C8 1.387(6) . ?
C7 C11 1.401(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.479(5) . ?
C13 C14 1.525(6) . ?
C13 F1A 1.271(15) . ?
C13 F2A 1.364(14) . ?
C13 F3A 1.299(16) . ?
C14 C15 1.394(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(5) . ?
C16 C17 1.533(5) . ?
C18 C19 1.538(5) . ?
C18 F7A 1.297(15) . ?
C18 F8A 1.309(13) . ?
C18 F9A 1.347(14) . ?
C19 C20 1.388(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(5) . ?
C21 C22 1.538(6) . ?
C23 C24 1.521(6) . ?
C23 F13A 1.171(13) . ?
C23 F14A 1.550(14) . ?
C23 F15A 1.323(16) . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(6) . ?
C26 C27 1.528(6) . ?
C26 C27A 1.70(3) . ?
F17A C27A 1.303(18) . ?
F18A C27A 1.338(18) . ?
C1T H1TA 0.9600 . ?
C1T H1TB 0.9600 . ?
C1T H1TC 0.9600 . ?
C1T C2T 1.522(9) . ?
C2T C3T 1.384(8) . ?
C2T C7T 1.370(8) . ?
C3T H3T 0.9300 . ?
C3T C4T 1.378(9) . ?
C4T H4T 0.9300 . ?
C4T C5T 1.362(9) . ?
C5T H5T 0.9300 . ?
C5T C6T 1.352(9) . ?
C6T H6T 0.9300 . ?
C6T C7T 1.373(9) . ?
C7T H7T 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O2 62.55(9) . 2_655 ?
O3 Y1 N1 129.46(9) . . ?
O3 Y1 N2 73.77(9) . . ?
O4 Y1 O2 59.94(9) . 2_655 ?
O4 Y1 O3 73.97(9) . . ?
O4 Y1 O5 78.89(9) . . ?
O4 Y1 O7 143.59(9) . . ?
O4 Y1 O8 136.59(10) . . ?
O4 Y1 N1 69.92(10) . . ?
O4 Y1 N2 75.77(9) . . ?
O5 Y1 O2 64.43(9) . 2_655 ?
O5 Y1 O3 126.95(9) . . ?
O5 Y1 O7 137.38(9) . . ?
O5 Y1 O8 73.30(10) . . ?
O5 Y1 N1 78.84(9) . . ?
O5 Y1 N2 140.31(10) . . ?
O6 Y1 O2 61.93(9) . 2_655 ?
O6 Y1 O3 82.14(9) . . ?
O6 Y1 O4 121.82(9) . . ?
O6 Y1 O5 74.82(9) . . ?
O6 Y1 O7 76.18(9) . . ?
O6 Y1 O8 82.09(10) . . ?
O6 Y1 N1 147.59(10) . . ?
O6 Y1 N2 144.85(10) . . ?
O7 Y1 O2 124.75(9) . 2_655 ?
O7 Y1 O3 78.28(9) . . ?
O7 Y1 O8 72.35(9) . . ?
O7 Y1 N1 113.24(10) . . ?
O7 Y1 N2 74.16(10) . . ?
O8 Y1 O2 129.65(9) . 2_655 ?
O8 Y1 O3 149.21(9) . . ?
O8 Y1 N1 72.44(10) . . ?
O8 Y1 N2 106.09(10) . . ?
N1 Y1 O2 121.55(9) . 2_655 ?
N1 Y1 N2 64.02(10) . . ?
N2 Y1 O2 123.78(9) . 2_655 ?
C14 O3 Y1 133.5(3) . . ?
C16 O4 Y1 134.1(2) . . ?
C19 O5 Y1 131.6(2) . . ?
C21 O6 Y1 133.1(2) . . ?
C24 O7 Y1 135.1(3) . . ?
C26 O8 Y1 135.9(3) . . ?
C1 N1 Y1 122.0(2) . . ?
C1 N1 C12 117.2(3) . . ?
C12 N1 Y1 119.1(2) . . ?
C10 N2 Y1 122.8(3) . . ?
C10 N2 C11 118.2(3) . . ?
C11 N2 Y1 116.9(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 C12 119.1(4) . . ?
C12 C4 C5 119.9(4) . . ?
O1 C5 C4 122.7(4) . . ?
O1 C5 C6 119.4(4) . . ?
C4 C5 C6 117.9(3) . . ?
O2 C6 C5 119.2(4) . . ?
O2 C6 C7 122.6(4) . . ?
C7 C6 C5 118.1(3) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 C11 119.0(4) . . ?
C11 C7 C6 119.9(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(4) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.2(4) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 122.0(4) . . ?
N2 C11 C12 116.9(3) . . ?
C7 C11 C12 121.1(3) . . ?
N1 C12 C4 122.3(3) . . ?
N1 C12 C11 116.0(3) . . ?
C4 C12 C11 121.6(3) . . ?
F1 C13 C14 109.5(3) . . ?
F2 C13 F1 105.5(4) . . ?
F2 C13 F3 109.8(4) . . ?
F2 C13 C14 112.2(3) . . ?
F3 C13 F1 105.1(4) . . ?
F3 C13 C14 114.2(4) . . ?
F1A C13 C14 112.8(10) . . ?
F1A C13 F2A 109.2(13) . . ?
F1A C13 F3A 107.3(14) . . ?
F2A C13 C14 110.2(9) . . ?
F3A C13 C14 115.3(12) . . ?
F3A C13 F2A 101.2(13) . . ?
O3 C14 C13 115.0(3) . . ?
O3 C14 C15 127.7(4) . . ?
C15 C14 C13 117.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
O4 C16 C15 128.3(4) . . ?
O4 C16 C17 112.8(3) . . ?
C15 C16 C17 118.8(3) . . ?
F4 C17 F5 107.3(3) . . ?
F4 C17 C16 109.8(3) . . ?
F5 C17 C16 113.7(3) . . ?
F6 C17 F4 107.4(3) . . ?
F6 C17 F5 107.2(3) . . ?
F6 C17 C16 111.2(3) . . ?
F7 C18 F9 106.9(4) . . ?
F7 C18 C19 112.6(3) . . ?
F8 C18 F7 107.5(4) . . ?
F8 C18 F9 107.6(4) . . ?
F8 C18 C19 110.6(3) . . ?
F9 C18 C19 111.3(3) . . ?
F7A C18 C19 111.0(11) . . ?
F7A C18 F8A 112.3(13) . . ?
F7A C18 F9A 100.7(13) . . ?
F8A C18 C19 115.7(8) . . ?
F8A C18 F9A 103.6(12) . . ?
F9A C18 C19 112.3(8) . . ?
O5 C19 C18 115.2(3) . . ?
O5 C19 C20 128.3(4) . . ?
C20 C19 C18 116.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
O6 C21 C20 128.3(4) . . ?
O6 C21 C22 113.5(3) . . ?
C20 C21 C22 118.1(3) . . ?
F10 C22 F11 107.2(4) . . ?
F10 C22 C21 112.9(4) . . ?
F11 C22 C21 109.7(3) . . ?
F12 C22 F10 108.4(3) . . ?
F12 C22 F11 107.4(4) . . ?
F12 C22 C21 110.9(3) . . ?
F13 C23 C24 107.9(4) . . ?
F14 C23 F13 102.6(4) . . ?
F14 C23 F15 111.2(6) . . ?
F14 C23 C24 113.6(4) . . ?
F15 C23 F13 106.3(5) . . ?
F15 C23 C24 114.2(5) . . ?
C24 C23 F14A 98.3(8) . . ?
F13A C23 C24 125.4(9) . . ?
F13A C23 F14A 94.9(13) . . ?
F13A C23 F15A 117.8(16) . . ?
F15A C23 C24 113.2(17) . . ?
F15A C23 F14A 95.7(12) . . ?
O7 C24 C23 114.8(4) . . ?
O7 C24 C25 128.1(4) . . ?
C25 C24 C23 117.1(4) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
O8 C26 C25 127.0(4) . . ?
O8 C26 C27 114.8(4) . . ?
O8 C26 C27A 109.5(7) . . ?
C25 C26 C27 118.0(4) . . ?
C25 C26 C27A 119.3(7) . . ?
F16 C27 F17 105.9(4) . . ?
F16 C27 F18 108.7(4) . . ?
F16 C27 C26 113.9(4) . . ?
F17 C27 C26 110.0(4) . . ?
F18 C27 F17 106.7(5) . . ?
F18 C27 C26 111.3(4) . . ?
F16 C27A C26 100.0(14) . . ?
F17A C27A F16 111(2) . . ?
F17A C27A C26 104(2) . . ?
F17A C27A F18A 105(2) . . ?
F18A C27A F16 119.4(19) . . ?
F18A C27A C26 116.6(18) . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
C3T C2T C1T 122.2(5) . . ?
C7T C2T C1T 119.4(6) . . ?
C7T C2T C3T 118.3(5) . . ?
C2T C3T H3T 119.9 . . ?
C4T C3T C2T 120.2(5) . . ?
C4T C3T H3T 119.9 . . ?
C3T C4T H4T 119.9 . . ?
C5T C4T C3T 120.3(5) . . ?
C5T C4T H4T 119.9 . . ?
C4T C5T H5T 120.1 . . ?
C6T C5T C4T 119.8(6) . . ?
C6T C5T H5T 120.1 . . ?
C5T C6T H6T 119.7 . . ?
C5T C6T C7T 120.6(6) . . ?
C7T C6T H6T 119.7 . . ?
C2T C7T C6T 120.8(5) . . ?
C2T C7T H7T 119.6 . . ?
C6T C7T H7T 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O3 C14 C13 -170.6(2) . . . . ?
Y1 O3 C14 C15 6.8(6) . . . . ?
Y1 O4 C16 C15 -9.9(6) . . . . ?
Y1 O4 C16 C17 167.5(2) . . . . ?
Y1 O5 C19 C18 -167.9(2) . . . . ?
Y1 O5 C19 C20 14.3(6) . . . . ?
Y1 O6 C21 C20 -6.6(6) . . . . ?
Y1 O6 C21 C22 176.3(3) . . . . ?
Y1 O7 C24 C23 -170.3(3) . . . . ?
Y1 O7 C24 C25 8.4(7) . . . . ?
Y1 O8 C26 C25 -2.3(7) . . . . ?
Y1 O8 C26 C27 -177.8(3) . . . . ?
Y1 O8 C26 C27A 154.1(8) . . . . ?
Y1 N1 C1 C2 163.1(3) . . . . ?
Y1 N1 C12 C4 -163.1(3) . . . . ?
Y1 N1 C12 C11 19.8(4) . . . . ?
Y1 N2 C10 C9 -161.1(3) . . . . ?
Y1 N2 C11 C7 159.9(3) . . . . ?
Y1 N2 C11 C12 -21.6(4) . . . . ?
F1 C13 C14 O3 51.3(5) . . . . ?
F1 C13 C14 C15 -126.4(4) . . . . ?
F2 C13 C14 O3 -65.5(5) . . . . ?
F2 C13 C14 C15 116.9(5) . . . . ?
F3 C13 C14 O3 168.9(4) . . . . ?
F3 C13 C14 C15 -8.8(6) . . . . ?
F7 C18 C19 O5 4.9(5) . . . . ?
F7 C18 C19 C20 -177.0(4) . . . . ?
F8 C18 C19 O5 -115.5(5) . . . . ?
F8 C18 C19 C20 62.6(5) . . . . ?
F9 C18 C19 O5 124.9(4) . . . . ?
F9 C18 C19 C20 -57.0(5) . . . . ?
F13 C23 C24 O7 88.9(4) . . . . ?
F13 C23 C24 C25 -89.9(5) . . . . ?
F14 C23 C24 O7 -24.1(6) . . . . ?
F14 C23 C24 C25 157.1(4) . . . . ?
F15 C23 C24 O7 -153.2(6) . . . . ?
F15 C23 C24 C25 28.0(8) . . . . ?
O1 C5 C6 O2 15.3(6) . . . . ?
O1 C5 C6 C7 -165.1(4) . . . . ?
O2 C6 C7 C8 -13.2(6) . . . . ?
O2 C6 C7 C11 166.5(4) . . . . ?
O3 C14 C15 C16 1.1(6) . . . . ?
O4 C16 C17 F4 -66.0(4) . . . . ?
O4 C16 C17 F5 173.8(3) . . . . ?
O4 C16 C17 F6 52.8(4) . . . . ?
O5 C19 C20 C21 1.2(7) . . . . ?
O6 C21 C22 F10 -162.6(4) . . . . ?
O6 C21 C22 F11 77.8(4) . . . . ?
O6 C21 C22 F12 -40.7(5) . . . . ?
O7 C24 C25 C26 0.7(7) . . . . ?
O8 C26 C27 F16 -163.0(4) . . . . ?
O8 C26 C27 F17 -44.3(6) . . . . ?
O8 C26 C27 F18 73.7(5) . . . . ?
O8 C26 C27A F16 165.5(9) . . . . ?
O8 C26 C27A F17A 50.9(18) . . . . ?
O8 C26 C27A F18A -64.2(19) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
N2 C11 C12 N1 1.8(5) . . . . ?
N2 C11 C12 C4 -175.4(3) . . . . ?
C1 N1 C12 C4 2.2(5) . . . . ?
C1 N1 C12 C11 -175.0(3) . . . . ?
C1 C2 C3 C4 2.3(6) . . . . ?
C2 C3 C4 C5 176.8(4) . . . . ?
C2 C3 C4 C12 -1.8(6) . . . . ?
C3 C4 C5 O1 -6.2(6) . . . . ?
C3 C4 C5 C6 175.2(4) . . . . ?
C3 C4 C12 N1 -0.5(6) . . . . ?
C3 C4 C12 C11 176.5(3) . . . . ?
C4 C5 C6 O2 -165.9(4) . . . . ?
C4 C5 C6 C7 13.6(5) . . . . ?
C5 C4 C12 N1 -179.1(3) . . . . ?
C5 C4 C12 C11 -2.1(5) . . . . ?
C5 C6 C7 C8 167.3(4) . . . . ?
C5 C6 C7 C11 -13.0(5) . . . . ?
C6 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C11 N2 -176.7(3) . . . . ?
C6 C7 C11 C12 4.9(5) . . . . ?
C7 C8 C9 C10 -2.6(6) . . . . ?
C7 C11 C12 N1 -179.7(3) . . . . ?
C7 C11 C12 C4 3.1(5) . . . . ?
C8 C7 C11 N2 3.0(6) . . . . ?
C8 C7 C11 C12 -175.4(3) . . . . ?
C8 C9 C10 N2 1.3(6) . . . . ?
C10 N2 C11 C7 -4.3(5) . . . . ?
C10 N2 C11 C12 174.2(3) . . . . ?
C11 N2 C10 C9 2.2(6) . . . . ?
C11 C7 C8 C9 0.6(6) . . . . ?
C12 N1 C1 C2 -1.7(6) . . . . ?
C12 C4 C5 O1 172.5(4) . . . . ?
C12 C4 C5 C6 -6.2(5) . . . . ?
C13 C14 C15 C16 178.4(3) . . . . ?
C14 C15 C16 O4 0.4(6) . . . . ?
C14 C15 C16 C17 -176.9(3) . . . . ?
C15 C16 C17 F4 111.8(4) . . . . ?
C15 C16 C17 F5 -8.5(5) . . . . ?
C15 C16 C17 F6 -129.5(4) . . . . ?
C18 C19 C20 C21 -176.6(4) . . . . ?
C19 C20 C21 O6 -5.4(7) . . . . ?
C19 C20 C21 C22 171.6(4) . . . . ?
C20 C21 C22 F10 19.9(6) . . . . ?
C20 C21 C22 F11 -99.7(4) . . . . ?
C20 C21 C22 F12 141.9(4) . . . . ?
C23 C24 C25 C26 179.4(4) . . . . ?
C24 C25 C26 O8 -3.7(7) . . . . ?
C24 C25 C26 C27 171.6(4) . . . . ?
C24 C25 C26 C27A -158.1(9) . . . . ?
C25 C26 C27 F16 21.1(6) . . . . ?
C25 C26 C27 F17 139.8(4) . . . . ?
C25 C26 C27 F18 -102.2(5) . . . . ?
C25 C26 C27A F16 -36.0(15) . . . . ?
C25 C26 C27A F17A -150.6(16) . . . . ?
C25 C26 C27A F18A 94.3(17) . . . . ?
F1A C13 C14 O3 86.9(11) . . . . ?
F1A C13 C14 C15 -90.7(11) . . . . ?
F2A C13 C14 O3 -150.7(10) . . . . ?
F2A C13 C14 C15 31.6(10) . . . . ?
F3A C13 C14 O3 -36.9(11) . . . . ?
F3A C13 C14 C15 145.5(11) . . . . ?
F7A C18 C19 O5 43.6(12) . . . . ?
F7A C18 C19 C20 -138.3(11) . . . . ?
F8A C18 C19 O5 173.1(10) . . . . ?
F8A C18 C19 C20 -8.9(11) . . . . ?
F9A C18 C19 O5 -68.3(10) . . . . ?
F9A C18 C19 C20 109.8(10) . . . . ?
F13A C23 C24 O7 30.2(14) . . . . ?
F13A C23 C24 C25 -148.7(13) . . . . ?
F14A C23 C24 O7 -71.9(8) . . . . ?
F14A C23 C24 C25 109.3(8) . . . . ?
F15A C23 C24 O7 -171.8(13) . . . . ?
F15A C23 C24 C25 9.4(14) . . . . ?
C1T C2T C3T C4T -175.1(5) . . . . ?
C1T C2T C7T C6T 176.0(5) . . . . ?
C2T C3T C4T C5T -1.0(8) . . . . ?
C3T C2T C7T C6T -1.1(8) . . . . ?
C3T C4T C5T C6T -0.6(8) . . . . ?
C4T C5T C6T C7T 1.4(9) . . . . ?
C5T C6T C7T C2T -0.6(9) . . . . ?
C7T C2T C3T C4T 1.8(8) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1832433'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
# mo_jhgla075_0m
# [Y(hfac)3(N.N'-O,O'-pd)VCp2]
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT201_mo_jhgla075_0m      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: One Cp ring and two fo the hfac groups are disordered and many of the 
atoms were refined with isotropic adps. In addition the carbon of the CF3 groups
were refined with isotropic adps even when fully occupied.
;
_vrf_PLAT241_mo_jhgla075_0m      
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        F13 Check 
RESPONSE: Fluorine atoms of CFs groups show large displacements. F13 is 
modelled as common to two partially occupied CF3 groups and may be accounted
for two very closely adjacent sites.
;

# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H14 F18 N2 O8 V Y'
_chemical_formula_sum            'C37 H19 F18 N2 O8 V Y'
_chemical_formula_weight         1101.39
_chemical_absolute_configuration ?
_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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n 21 a'
_space_group_name_Hall           'P -2ac -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.0879(7)
_cell_length_b                   14.8963(9)
_cell_length_c                   19.6006(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4113.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6096
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.334
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0600 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.8741. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4805
_reflns_number_total             6898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 1728 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     995
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.042
_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)+(0.1260P)²+8.1630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2180
_refine_special_details          
;
 The structure is close to having the mirror symmetry of Pnma with the mirror through the 
 two metal centres and perpendicular to the dp ligand plane. However this requires disordered of
 two of the hfac ligands and one Cp ring is positioned off to the side of the mirror. Initial
 modelling suggested that this disorder is present but that it is not the 50:50 required by
 mirror symmetry. The occupancy of the disorder components was modelled competitively and
 ultimately refined to 0.58(1)/0.42(1). Distance and planarity restraints were applied and 
 all partially occupied atoms and the carbons of the CF3 groups were refined with isotropic
 adps.
 A twin law corresponding to a 2-fold along the 110 direction was also used.
 The disordered Cp hydrogen atoms were not included in the model but are included in the 
 unit cell contents and values derived from them.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(3)
 0.52(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 F2-C13 = F1-C13 = F3-C13 = F4-C17 = F5-C17 = F6-C17 = F9-C18A = F8-C18A = F8A-
 C18A = F7-C18A = F7A-C18A = F9A-C18A = F10A-C22A = F13-C22A = F13-C23 = F14-
 C23 = F11A-C22A = F15-C23 = F17A-C22 = F11-C22 = F18A-C22 = F12-C22 = F16A-C22
 = F10-C22 = F13A-C23A = F14A-C23A = F15A-C23A = F17-C27 = F16-C27 = F18-C27
 1.33 with sigma of 0.02
 C37-C38 = C34-C38 = C34-C39 = C39-C40 = C37-C40 = C37-C36 = C33-C37 = C34-C33
 = C34-C35 = C36-C35
 1.42 with sigma of 0.01
 C31-C30 \\sim C29-C30 \\sim C29-C28 \\sim C32-C28 \\sim C31-C32
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F7-F8
\\sim F7-F9 \\sim F8-F9 \\sim F10-
 F11 \\sim F10-F12 \\sim F11-F12 \\sim F13-F14 \\sim F13-F15 \\sim F14-F15
\\sim F16-F17 \\sim F16-F18 ~
 F17-F18 \\sim F7A-F8A \\sim F7A-F9A \\sim F8A-F9A \\sim F16A-F17A \\sim
F16A-F18A \\sim F17A-F18A ~
 F13-F10A \\sim F13-F11A \\sim F10A-F11A \\sim F13A-F14A \\sim F13A-F15A \\sim
F14A-F15A
 with sigma of 0.02
4. Restrained planarity
 O8, C24A, C25A, C26A, O6, C22
 with sigma of 0.1
 C33, C34, C35, C36, C37
 with sigma of 0.1
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C38)=Sof(C39)=Sof(C40)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=
 Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=
 Sof(F10A)=Sof(F11A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=
 Sof(F18A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=
 Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(C27)=Sof(C33)=Sof(C35)=Sof(C36)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20),
 C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C20A(H20A),
 C25A(H25A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.23721(6) 0.9499(3) 0.06501(4) 0.0478(3) Uani 1 1 d . U . . .
V1 V 0.07300(11) 0.9505(5) -0.34233(8) 0.0650(6) Uani 1 1 d . U . . .
F10 F 0.0225(15) 0.7231(15) 0.1996(10) 0.094(7) Uiso 0.580(12) 1 d D U P A 1
F11 F 0.1547(19) 0.661(2) 0.2077(15) 0.152(13) Uiso 0.580(12) 1 d D U P A 1
F12 F 0.081(2) 0.6530(19) 0.1160(11) 0.134(10) Uiso 0.580(12) 1 d D U P A 1
F13 F 0.0350(12) 1.1848(12) 0.2027(9) 0.148(7) Uiso 1 1 d D U . . .
F14 F 0.1626(12) 1.2454(16) 0.1694(13) 0.123(7) Uiso 0.580(12) 1 d D U P A 1
F15 F 0.0317(14) 1.2743(13) 0.1198(10) 0.110(6) Uiso 0.580(12) 1 d D U P A 1
F16 F -0.1493(13) 1.0347(11) 0.0049(9) 0.084(5) Uiso 0.580(12) 1 d D U P A 1
F17 F -0.1133(16) 0.9004(11) 0.0245(10) 0.090(6) Uiso 0.580(12) 1 d D U P A 1
F18 F -0.0604(12) 0.9665(12) -0.0640(7) 0.052(5) Uiso 0.580(12) 1 d D U P A 1
O1 O 0.1130(10) 1.0395(10) -0.2736(6) 0.066(3) Uani 1 1 d . U . . .
O2 O 0.1142(11) 0.8650(11) -0.2715(7) 0.072(4) Uani 1 1 d . U . . .
O3 O 0.3693(11) 1.0427(9) 0.0703(6) 0.050(3) Uani 1 1 d . U . . .
O4 O 0.3717(11) 0.8554(10) 0.0739(7) 0.057(3) Uani 1 1 d . U . . .
O5 O 0.2746(5) 0.9504(14) 0.1815(3) 0.066(2) Uani 1 1 d . U . . .
O6 O 0.1746(10) 0.8210(9) 0.1098(7) 0.067(4) Uani 1 1 d . U . . .
O7 O 0.1727(10) 1.0797(9) 0.1114(6) 0.060(3) Uani 1 1 d . U . . .
O8 O 0.0772(4) 0.9508(13) 0.0365(3) 0.0557(16) Uani 1 1 d . U . . .
N1 N 0.2269(11) 1.0387(11) -0.0414(9) 0.047(3) Uani 1 1 d . U . . .
N2 N 0.2302(10) 0.8569(11) -0.0400(8) 0.043(3) Uani 1 1 d . U . . .
C1 C 0.2321(16) 1.1324(15) -0.0417(15) 0.061(5) Uani 1 1 d . U . . .
H1 H 0.250622 1.162206 -0.000943 0.073 Uiso 1 1 calc R . . . .
C2 C 0.2115(18) 1.1834(15) -0.0983(12) 0.068(6) Uani 1 1 d . U . . .
H2 H 0.217086 1.246952 -0.096609 0.081 Uiso 1 1 calc R . . . .
C3 C 0.1828(16) 1.1419(15) -0.1574(11) 0.065(5) Uani 1 1 d . U . . .
H3 H 0.170029 1.176970 -0.196814 0.078 Uiso 1 1 calc R . . . .
C4 C 0.1719(14) 1.0462(13) -0.1604(9) 0.050(4) Uani 1 1 d . U . . .
C5 C 0.1441(14) 0.9958(14) -0.2143(9) 0.052(4) Uani 1 1 d . U . . .
C6 C 0.1421(14) 0.9023(15) -0.2184(9) 0.056(4) Uani 1 1 d . U . . .
C7 C 0.1761(14) 0.8554(13) -0.1557(9) 0.048(4) Uani 1 1 d . U . . .
C8 C 0.1813(18) 0.7619(14) -0.1562(9) 0.061(5) Uani 1 1 d . U . . .
H8 H 0.162257 0.728467 -0.195206 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2141(17) 0.7201(16) -0.0999(11) 0.064(5) Uani 1 1 d . U . . .
H9 H 0.222663 0.656844 -0.099631 0.077 Uiso 1 1 calc R . . . .
C10 C 0.2355(13) 0.7707(14) -0.0418(12) 0.050(4) Uani 1 1 d . U . . .
H10 H 0.254939 0.739979 -0.001690 0.060 Uiso 1 1 calc R . . . .
C11 C 0.2016(12) 0.9007(12) -0.0998(9) 0.039(3) Uani 1 1 d . U . . .
C12 C 0.2001(13) 0.9967(12) -0.0960(9) 0.043(3) Uani 1 1 d . U . . .
C13 C 0.5016(14) 1.1259(14) 0.1164(10) 0.092(6) Uani 1 1 d D U . . .
C14 C 0.444(2) 1.038(2) 0.1025(15) 0.110(8) Uani 1 1 d . U . . .
C15 C 0.4901(9) 0.950(2) 0.1196(5) 0.078(3) Uani 1 1 d . U . . .
H15 H 0.549525 0.949817 0.142589 0.094 Uiso 1 1 calc R . . . .
C16 C 0.4481(12) 0.8692(14) 0.1028(7) 0.055(3) Uani 1 1 d . U . . .
C17 C 0.4982(14) 0.7869(15) 0.1166(11) 0.093(5) Uani 1 1 d D U . . .
C19 C 0.288(4) 0.915(3) 0.227(2) 0.149(17) Uani 0.580(12) 1 d . U P A 1
C20 C 0.215(3) 0.838(3) 0.232(2) 0.100(11) Uani 0.580(12) 1 d . U P A 1
H20 H 0.198775 0.815453 0.275740 0.120 Uiso 0.580(12) 1 calc R . P A 1
C21 C 0.163(3) 0.796(3) 0.165(2) 0.102(13) Uani 0.580(12) 1 d . U P A 1
C22 C 0.1016(17) 0.7042(16) 0.1651(11) 0.129(10) Uiso 1 1 d D U . . .
C23 C 0.0830(14) 1.2089(14) 0.1468(11) 0.048(5) Uiso 0.580(12) 1 d D U P A 1
C24 C 0.096(2) 1.118(2) 0.1045(15) 0.063(7) Uani 0.580(12) 1 d . U P A 1
C25 C 0.018(2) 1.100(3) 0.0709(19) 0.077(9) Uani 0.580(12) 1 d . U P A 1
H25 H -0.032553 1.142375 0.069702 0.092 Uiso 0.580(12) 1 calc R . P A 1
C26 C 0.0085(19) 1.016(2) 0.0366(13) 0.057(6) Uani 0.580(12) 1 d . U P A 1
C27 C -0.0778(15) 0.9777(13) 0.0015(10) 0.052(7) Uiso 0.580(12) 1 d D U P A 1
C28 C -0.0713(14) 1.0234(16) -0.3335(11) 0.080(5) Uani 1 1 d D U . . .
H28 H -0.077842 1.084446 -0.320381 0.096 Uiso 1 1 calc R . . . .
C29 C -0.0620(15) 0.995(2) -0.4008(12) 0.083(5) Uani 1 1 d D U . . .
H29 H -0.055407 1.030334 -0.441066 0.100 Uiso 1 1 calc R . . . .
C30 C -0.0649(18) 0.901(2) -0.3933(13) 0.096(6) Uani 1 1 d D U . . .
H30 H -0.066199 0.861451 -0.431040 0.115 Uiso 1 1 calc R . . . .
C31 C -0.0659(15) 0.8724(19) -0.3258(13) 0.086(5) Uani 1 1 d D U . . .
H31 H -0.064163 0.812302 -0.309604 0.104 Uiso 1 1 calc R . . . .
C32 C -0.0699(7) 0.951(2) -0.2870(7) 0.088(4) Uani 1 1 d D U . . .
H32 H -0.071432 0.955589 -0.238656 0.105 Uiso 1 1 calc R . . . .
C33 C 0.1738(13) 1.0312(11) -0.4114(9) 0.044(5) Uiso 0.580(12) 1 d D U P A 1
C34 C 0.1227(10) 0.9710(8) -0.4534(7) 0.076(4) Uiso 1 1 d D U . . .
C35 C 0.1363(19) 0.8786(11) -0.4425(14) 0.077(8) Uiso 0.580(12) 1 d D U P A 1
C36 C 0.206(3) 0.8831(14) -0.3904(19) 0.114(12) Uiso 0.580(12) 1 d D U P A 1
C37 C 0.2312(9) 0.9725(8) -0.3722(7) 0.068(4) Uiso 1 1 d D U . . .
C38 C 0.1839(17) 0.9123(13) -0.4167(12) 0.048(7) Uiso 0.420(12) 1 d D U P A 2
C39 C 0.118(3) 1.0638(14) -0.438(2) 0.103(15) Uiso 0.420(12) 1 d D U P A 2
C40 C 0.196(3) 1.0578(16) -0.393(2) 0.066(9) Uiso 0.420(12) 1 d D U P A 2
F1 F 0.5182(15) 1.1705(13) 0.0643(7) 0.156(8) Uani 1 1 d D U . . .
F2 F 0.5803(12) 1.1082(13) 0.1487(11) 0.166(8) Uani 1 1 d D U . . .
F3 F 0.4505(15) 1.1742(13) 0.1604(7) 0.160(7) Uani 1 1 d D U . . .
F4 F 0.5774(10) 0.7904(14) 0.1529(8) 0.135(7) Uani 1 1 d D U . . .
F5 F 0.5224(17) 0.7477(16) 0.0608(8) 0.214(13) Uani 1 1 d D U . . .
F6 F 0.4465(10) 0.7282(12) 0.1498(13) 0.214(11) Uani 1 1 d D U . . .
F7 F 0.3945(14) 0.9789(17) 0.3017(14) 0.159(11) Uiso 0.580(12) 1 d D U P A 2
F8 F 0.3027(17) 0.8694(13) 0.3070(13) 0.126(8) Uiso 0.580(12) 1 d D U P A 2
F9 F 0.2539(17) 0.9962(17) 0.3389(17) 0.150(11) Uiso 0.580(12) 1 d D U P A 2
C18A C 0.3067(10) 0.9507(16) 0.2963(5) 0.100(5) Uani 1 1 d D U . . .
C19A C 0.2569(16) 0.9913(19) 0.2304(14) 0.026(5) Uiso 0.420(12) 1 d . U P A 2
C20A C 0.206(3) 1.079(3) 0.226(2) 0.060(11) Uiso 0.420(12) 1 d . U P A 2
H20A H 0.197768 1.114408 0.265711 0.072 Uiso 0.420(12) 1 calc R . P A 2
C21A C 0.176(3) 1.103(2) 0.1733(19) 0.042(8) Uiso 0.420(12) 1 d . U P A 2
C22A C 0.121(2) 1.194(2) 0.1793(15) 0.073(11) Uiso 0.420(12) 1 d D U P A 2
C23A C -0.076(2) 0.904(2) -0.0005(16) 0.070(13) Uiso 0.420(12) 1 d D U P A 2
C24A C 0.020(3) 0.893(3) 0.0385(18) 0.052(11) Uiso 0.420(12) 1 d . U P A 2
C25A C 0.011(4) 0.807(3) 0.069(2) 0.053(11) Uiso 0.420(12) 1 d . U P A 2
H25A H -0.045226 0.772534 0.063149 0.064 Uiso 0.420(12) 1 calc R . P A 2
C26A C 0.090(3) 0.774(3) 0.112(2) 0.050(10) Uiso 0.420(12) 1 d . U P A 2
F7A F 0.343(2) 1.0270(16) 0.3121(18) 0.124(12) Uiso 0.420(12) 1 d D U P A 1
F8A F 0.3740(15) 0.8889(15) 0.3108(13) 0.079(7) Uiso 0.420(12) 1 d D U P A 1
F9A F 0.2418(14) 0.931(2) 0.3472(13) 0.104(10) Uiso 0.420(12) 1 d D U P A 1
F10A F 0.1595(19) 1.253(2) 0.2207(13) 0.110(11) Uiso 0.420(12) 1 d D U P A 2
F11A F 0.1099(19) 1.2379(17) 0.1190(10) 0.081(7) Uiso 0.420(12) 1 d D U P A 2
F13A F -0.120(2) 0.9757(16) 0.0251(12) 0.098(9) Uiso 0.420(12) 1 d D U P A 2
F14A F -0.056(2) 0.9230(19) -0.0654(12) 0.067(8) Uiso 0.420(12) 1 d D U P A 2
F15A F -0.1404(19) 0.8400(14) -0.0036(15) 0.098(9) Uiso 0.420(12) 1 d D U P A 2
F16A F 0.0181(18) 0.668(3) 0.169(2) 0.195(19) Uiso 0.420(12) 1 d D U P A 2
F17A F 0.139(3) 0.698(3) 0.2249(14) 0.162(17) Uiso 0.420(12) 1 d D U P A 2
F18A F 0.152(2) 0.643(2) 0.1255(14) 0.116(10) Uiso 0.420(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.320(14) . ?
Y1 O4 2.367(15) . ?
Y1 O5 2.343(7) . ?
Y1 O6 2.288(13) . ?
Y1 O7 2.323(13) . ?
Y1 O8 2.323(6) . ?
Y1 N1 2.474(17) . ?
Y1 N2 2.482(17) . ?
V1 O1 1.972(16) . ?
V1 O2 1.971(16) . ?
V1 C28 2.31(2) . ?
V1 C29 2.32(2) . ?
V1 C30 2.30(2) . ?
V1 C31 2.30(2) . ?
V1 C32 2.287(10) . ?
V1 C33 2.30(2) . ?
V1 C34 2.308(14) . ?
V1 C36 2.32(4) . ?
V1 C37 2.328(13) . ?
V1 C38 2.21(3) . ?
F10 C22 1.33(2) . ?
F11 C22 1.29(2) . ?
F12 C22 1.26(2) . ?
F13 C23 1.336(19) . ?
F13 C22A 1.31(2) . ?
F14 C23 1.32(2) . ?
F15 C23 1.32(2) . ?
F16 C27 1.32(2) . ?
F17 C27 1.34(2) . ?
F18 C27 1.317(19) . ?
O1 C5 1.40(2) . ?
O2 C6 1.24(2) . ?
O3 C14 1.23(3) . ?
O4 C16 1.23(2) . ?
O5 C19 1.06(4) . ?
O5 C19A 1.16(3) . ?
O6 C21 1.16(4) . ?
O6 C26A 1.39(4) . ?
O7 C24 1.23(3) . ?
O7 C21A 1.26(4) . ?
O8 C26 1.37(3) . ?
O8 C24A 1.18(4) . ?
N1 C1 1.40(3) . ?
N1 C12 1.30(2) . ?
N2 C10 1.29(3) . ?
N2 C11 1.40(2) . ?
C1 C2 1.38(3) . ?
C2 C3 1.37(3) . ?
C3 C4 1.44(3) . ?
C4 C5 1.35(3) . ?
C4 C12 1.52(2) . ?
C5 C6 1.396(15) . ?
C6 C7 1.49(3) . ?
C7 C8 1.39(3) . ?
C7 C11 1.34(2) . ?
C8 C9 1.35(3) . ?
C9 C10 1.40(3) . ?
C11 C12 1.431(13) . ?
C13 C14 1.56(3) . ?
C13 F1 1.240(19) . ?
C13 F2 1.304(18) . ?
C13 F3 1.334(19) . ?
C14 C15 1.50(4) . ?
C15 C16 1.38(3) . ?
C16 C17 1.44(3) . ?
C17 F4 1.325(19) . ?
C17 F5 1.29(2) . ?
C17 F6 1.311(19) . ?
C19 C20 1.54(6) . ?
C19 C18A 1.48(4) . ?
C20 C21 1.62(6) . ?
C21 C22 1.62(5) . ?
C22 C26A 1.48(5) . ?
C22 F16A 1.30(2) . ?
C22 F17A 1.29(2) . ?
C22 F18A 1.39(2) . ?
C23 C24 1.59(4) . ?
C24 C25 1.32(5) . ?
C25 C26 1.42(5) . ?
C26 C27 1.51(4) . ?
C28 C29 1.388(17) . ?
C28 C32 1.408(17) . ?
C29 C30 1.407(15) . ?
C30 C31 1.393(18) . ?
C31 C32 1.403(17) . ?
C33 C34 1.415(13) . ?
C33 C37 1.418(13) . ?
C34 C35 1.406(14) . ?
C34 C38 1.423(13) . ?
C34 C39 1.415(14) . ?
C34 C40 2.03(4) . ?
C35 C36 1.417(14) . ?
C36 C37 1.424(14) . ?
C37 C38 1.417(13) . ?
C37 C40 1.426(14) . ?
C39 C40 1.413(14) . ?
F7 C18A 1.309(19) . ?
F8 C18A 1.23(2) . ?
F9 C18A 1.31(2) . ?
C18A C19A 1.59(3) . ?
C18A F7A 1.29(2) . ?
C18A F8A 1.351(19) . ?
C18A F9A 1.383(19) . ?
C19A C20A 1.49(5) . ?
C20A C21A 1.17(5) . ?
C21A C22A 1.57(5) . ?
C22A F10A 1.31(2) . ?
C22A F11A 1.36(2) . ?
C23A C24A 1.56(6) . ?
C23A F13A 1.34(2) . ?
C23A F14A 1.33(2) . ?
C23A F15A 1.31(2) . ?
C24A C25A 1.42(6) . ?
C25A C26A 1.48(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O4 73.1(2) . . ?
O3 Y1 O5 77.0(5) . . ?
O3 Y1 O7 78.5(5) . . ?
O3 Y1 O8 141.8(6) . . ?
O3 Y1 N1 76.5(5) . . ?
O3 Y1 N2 113.7(5) . . ?
O4 Y1 N1 115.3(5) . . ?
O4 Y1 N2 76.2(5) . . ?
O5 Y1 O4 75.5(5) . . ?
O5 Y1 N1 146.4(7) . . ?
O5 Y1 N2 144.9(6) . . ?
O6 Y1 O3 142.4(5) . . ?
O6 Y1 O4 77.4(5) . . ?
O6 Y1 O5 73.5(6) . . ?
O6 Y1 O7 113.4(3) . . ?
O6 Y1 O8 73.9(5) . . ?
O6 Y1 N1 138.5(5) . . ?
O6 Y1 N2 80.5(5) . . ?
O7 Y1 O4 141.2(5) . . ?
O7 Y1 O5 72.8(5) . . ?
O7 Y1 O8 73.1(5) . . ?
O7 Y1 N1 82.1(5) . . ?
O7 Y1 N2 140.7(5) . . ?
O8 Y1 O4 143.0(6) . . ?
O8 Y1 O5 116.9(2) . . ?
O8 Y1 N1 74.8(5) . . ?
O8 Y1 N2 76.4(5) . . ?
N1 Y1 N2 66.2(3) . . ?
O1 V1 C28 83.3(8) . . ?
O1 V1 C29 112.2(9) . . ?
O1 V1 C30 138.6(10) . . ?
O1 V1 C31 119.1(8) . . ?
O1 V1 C32 85.6(8) . . ?
O1 V1 C33 82.8(6) . . ?
O1 V1 C34 118.0(5) . . ?
O1 V1 C36 109.7(7) . . ?
O1 V1 C37 78.7(5) . . ?
O1 V1 C38 114.9(6) . . ?
O2 V1 O1 82.5(3) . . ?
O2 V1 C28 120.7(7) . . ?
O2 V1 C29 140.9(9) . . ?
O2 V1 C30 110.5(9) . . ?
O2 V1 C31 79.9(8) . . ?
O2 V1 C32 86.0(7) . . ?
O2 V1 C33 124.8(6) . . ?
O2 V1 C34 131.4(6) . . ?
O2 V1 C36 76.6(10) . . ?
O2 V1 C37 89.2(6) . . ?
O2 V1 C38 95.2(7) . . ?
C28 V1 C29 34.9(5) . . ?
C28 V1 C36 160.4(10) . . ?
C28 V1 C37 142.6(7) . . ?
C29 V1 C36 125.8(10) . . ?
C29 V1 C37 128.3(7) . . ?
C30 V1 C28 55.9(10) . . ?
C30 V1 C29 35.4(4) . . ?
C30 V1 C34 83.6(7) . . ?
C30 V1 C36 111.5(10) . . ?
C30 V1 C37 138.0(8) . . ?
C31 V1 C28 58.6(5) . . ?
C31 V1 C29 61.2(9) . . ?
C31 V1 C30 35.2(5) . . ?
C31 V1 C33 150.7(7) . . ?
C31 V1 C34 117.3(7) . . ?
C31 V1 C36 121.6(9) . . ?
C31 V1 C37 157.2(8) . . ?
C32 V1 C28 35.7(4) . . ?
C32 V1 C29 60.7(7) . . ?
C32 V1 C30 57.7(9) . . ?
C32 V1 C31 35.6(5) . . ?
C32 V1 C33 145.0(8) . . ?
C32 V1 C34 135.5(5) . . ?
C32 V1 C36 154.7(10) . . ?
C32 V1 C37 164.0(7) . . ?
C33 V1 C28 109.9(7) . . ?
C33 V1 C29 93.7(7) . . ?
C33 V1 C30 115.5(7) . . ?
C33 V1 C34 35.8(4) . . ?
C33 V1 C36 59.4(8) . . ?
C33 V1 C37 35.7(4) . . ?
C34 V1 C28 105.9(6) . . ?
C34 V1 C29 75.2(7) . . ?
C34 V1 C36 55.3(9) . . ?
C34 V1 C37 56.9(5) . . ?
C36 V1 C37 35.7(4) . . ?
C38 V1 C28 142.3(7) . . ?
C38 V1 C29 109.1(7) . . ?
C38 V1 C30 103.2(9) . . ?
C38 V1 C31 124.3(9) . . ?
C38 V1 C32 159.4(8) . . ?
C38 V1 C34 36.6(4) . . ?
C38 V1 C37 36.3(4) . . ?
C5 O1 V1 110.1(12) . . ?
C6 O2 V1 113.2(14) . . ?
C14 O3 Y1 132.5(16) . . ?
C16 O4 Y1 129.3(13) . . ?
C19 O5 Y1 150(3) . . ?
C19A O5 Y1 139.2(17) . . ?
C21 O6 Y1 133(3) . . ?
C26A O6 Y1 140.3(19) . . ?
C24 O7 Y1 133.7(18) . . ?
C21A O7 Y1 126.0(17) . . ?
C26 O8 Y1 133.4(17) . . ?
C24A O8 Y1 131(2) . . ?
C1 N1 Y1 122.3(15) . . ?
C12 N1 Y1 117.1(13) . . ?
C12 N1 C1 120(2) . . ?
C10 N2 Y1 125.3(14) . . ?
C10 N2 C11 117.2(18) . . ?
C11 N2 Y1 116.5(12) . . ?
C2 C1 N1 123(2) . . ?
C3 C2 C1 120(2) . . ?
C2 C3 C4 121(2) . . ?
C3 C4 C12 114.9(16) . . ?
C5 C4 C3 127.8(18) . . ?
C5 C4 C12 117.2(17) . . ?
C4 C5 O1 118.7(18) . . ?
C4 C5 C6 127(2) . . ?
C6 C5 O1 114(2) . . ?
O2 C6 C5 120(2) . . ?
O2 C6 C7 126(2) . . ?
C5 C6 C7 114(2) . . ?
C8 C7 C6 118.6(17) . . ?
C11 C7 C6 121.6(18) . . ?
C11 C7 C8 119.8(17) . . ?
C9 C8 C7 118.2(18) . . ?
C8 C9 C10 119(2) . . ?
N2 C10 C9 123(2) . . ?
N2 C11 C12 115.1(18) . . ?
C7 C11 N2 121.9(17) . . ?
C7 C11 C12 123.0(19) . . ?
N1 C12 C4 122.0(17) . . ?
N1 C12 C11 121(2) . . ?
C11 C12 C4 116.5(19) . . ?
F1 C13 C14 113.8(18) . . ?
F1 C13 F2 110.4(17) . . ?
F1 C13 F3 110.1(17) . . ?
F2 C13 C14 110.9(19) . . ?
F2 C13 F3 104.7(14) . . ?
F3 C13 C14 106.5(19) . . ?
O3 C14 C13 119(2) . . ?
O3 C14 C15 122(2) . . ?
C15 C14 C13 117.8(19) . . ?
C16 C15 C14 121.4(10) . . ?
O4 C16 C15 129.0(19) . . ?
O4 C16 C17 111.8(18) . . ?
C15 C16 C17 119.1(18) . . ?
F4 C17 C16 119(2) . . ?
F5 C17 C16 110.9(17) . . ?
F5 C17 F4 104.6(16) . . ?
F5 C17 F6 105.5(19) . . ?
F6 C17 C16 112.9(16) . . ?
F6 C17 F4 103.2(15) . . ?
O5 C19 C20 107(4) . . ?
O5 C19 C18A 129(4) . . ?
C18A C19 C20 109(3) . . ?
C19 C20 C21 123(3) . . ?
O6 C21 C20 124(4) . . ?
O6 C21 C22 110(3) . . ?
C22 C21 C20 125(3) . . ?
F10 C22 C21 105(2) . . ?
F11 C22 F10 105.1(19) . . ?
F11 C22 C21 96(3) . . ?
F12 C22 F10 109(2) . . ?
F12 C22 F11 109(2) . . ?
F12 C22 C21 130(3) . . ?
F16A C22 C26A 104(3) . . ?
F16A C22 F18A 103(2) . . ?
F17A C22 C26A 138(3) . . ?
F17A C22 F16A 106(2) . . ?
F17A C22 F18A 104(2) . . ?
F18A C22 C26A 97(2) . . ?
F13 C23 C24 105.0(19) . . ?
F14 C23 F13 105.4(17) . . ?
F14 C23 F15 107.1(17) . . ?
F14 C23 C24 115(2) . . ?
F15 C23 F13 104.4(16) . . ?
F15 C23 C24 119(2) . . ?
O7 C24 C23 116(3) . . ?
O7 C24 C25 134(3) . . ?
C25 C24 C23 110(3) . . ?
C24 C25 C26 120(4) . . ?
O8 C26 C25 124(3) . . ?
O8 C26 C27 107(2) . . ?
C25 C26 C27 129(3) . . ?
F16 C27 F17 104.6(16) . . ?
F16 C27 C26 110(2) . . ?
F17 C27 C26 118(2) . . ?
F18 C27 F16 105.9(16) . . ?
F18 C27 F17 106.9(17) . . ?
F18 C27 C26 110.0(18) . . ?
C29 C28 V1 72.9(12) . . ?
C29 C28 C32 112.7(19) . . ?
C32 C28 V1 71.2(9) . . ?
C28 C29 V1 72.2(12) . . ?
C28 C29 C30 101(3) . . ?
C30 C29 V1 71.7(16) . . ?
C29 C30 V1 72.9(16) . . ?
C31 C30 V1 72.2(13) . . ?
C31 C30 C29 114(3) . . ?
C30 C31 V1 72.6(13) . . ?
C30 C31 C32 105(2) . . ?
C32 C31 V1 71.7(10) . . ?
C28 C32 V1 73.1(10) . . ?
C31 C32 V1 72.7(11) . . ?
C31 C32 C28 106.8(13) . . ?
C34 C33 V1 72.4(9) . . ?
C34 C33 C37 102.4(13) . . ?
C37 C33 V1 73.2(9) . . ?
C33 C34 V1 71.9(9) . . ?
C35 C34 V1 76.5(12) . . ?
C35 C34 C33 117.5(17) . . ?
C38 C34 V1 68.0(13) . . ?
C38 C34 C40 77.9(10) . . ?
C39 C34 V1 85(2) . . ?
C39 C34 C38 121.6(18) . . ?
C39 C34 C40 44.1(12) . . ?
C40 C34 V1 71.8(11) . . ?
C34 C35 V1 68.8(11) . . ?
C34 C35 C36 99(2) . . ?
C36 C35 V1 69.4(18) . . ?
C35 C36 V1 75.8(17) . . ?
C35 C36 C37 113(2) . . ?
C37 C36 V1 72.4(16) . . ?
C33 C37 V1 71.1(9) . . ?
C33 C37 C36 107.4(18) . . ?
C36 C37 V1 72.0(18) . . ?
C38 C37 V1 67.4(13) . . ?
C38 C37 C40 102.8(19) . . ?
C40 C37 V1 81.9(16) . . ?
C34 C38 V1 75.4(12) . . ?
C37 C38 V1 76.4(12) . . ?
C37 C38 C34 102.0(14) . . ?
C40 C39 C34 92(2) . . ?
C34 C40 V1 59.1(10) . . ?
C37 C40 V1 64.5(13) . . ?
C37 C40 C34 77.2(16) . . ?
C39 C40 V1 76(2) . . ?
C39 C40 C34 44.1(12) . . ?
C39 C40 C37 121(3) . . ?
F7 C18A C19A 111.1(19) . . ?
F8 C18A F7 110.3(17) . . ?
F8 C18A F9 112.1(18) . . ?
F8 C18A C19A 119(2) . . ?
F9 C18A F7 108.7(17) . . ?
F9 C18A C19A 94(2) . . ?
F7A C18A C19 128(3) . . ?
F7A C18A F8A 105.7(16) . . ?
F7A C18A F9A 106.0(17) . . ?
F8A C18A C19 94(3) . . ?
F8A C18A F9A 99.8(14) . . ?
F9A C18A C19 118(3) . . ?
O5 C19A C18A 112(2) . . ?
O5 C19A C20A 121(3) . . ?
C20A C19A C18A 126(3) . . ?
C21A C20A C19A 120(4) . . ?
O7 C21A C22A 107(3) . . ?
C20A C21A O7 141(4) . . ?
C20A C21A C22A 112(4) . . ?
F13 C22A C21A 113(3) . . ?
F13 C22A F10A 104(2) . . ?
F13 C22A F11A 104(2) . . ?
F10A C22A C21A 115(3) . . ?
F10A C22A F11A 105(2) . . ?
F11A C22A C21A 114(3) . . ?
F13A C23A C24A 107(3) . . ?
F14A C23A C24A 108(3) . . ?
F14A C23A F13A 106(2) . . ?
F15A C23A C24A 123(3) . . ?
F15A C23A F13A 106(2) . . ?
F15A C23A F14A 105(2) . . ?
O8 C24A C23A 120(3) . . ?
O8 C24A C25A 137(4) . . ?
C25A C24A C23A 103(3) . . ?
C24A C25A C26A 118(4) . . ?
O6 C26A C22 106(3) . . ?
O6 C26A C25A 117(3) . . ?
C22 C26A C25A 136(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O3 C14 C13 -157.3(14) . . . . ?
Y1 O3 C14 C15 33(4) . . . . ?
Y1 O4 C16 C15 -22(3) . . . . ?
Y1 O4 C16 C17 160.4(12) . . . . ?
Y1 O5 C19 C20 -43(9) . . . . ?
Y1 O5 C19 C18A -176.8(11) . . . . ?
Y1 O5 C19A C18A 178.0(14) . . . . ?
Y1 O5 C19A C20A -11(4) . . . . ?
Y1 O6 C21 C20 -17(7) . . . . ?
Y1 O6 C21 C22 172.1(14) . . . . ?
Y1 O6 C26A C22 -167.9(15) . . . . ?
Y1 O6 C26A C25A 6(5) . . . . ?
Y1 O7 C24 C23 -179.1(12) . . . . ?
Y1 O7 C24 C25 5(5) . . . . ?
Y1 O7 C21A C20A 0(7) . . . . ?
Y1 O7 C21A C22A -179.0(14) . . . . ?
Y1 O8 C26 C25 -15(3) . . . . ?
Y1 O8 C26 C27 170.9(10) . . . . ?
Y1 O8 C24A C23A -164.3(17) . . . . ?
Y1 O8 C24A C25A 16(3) . . . . ?
Y1 N1 C1 C2 -169.3(18) . . . . ?
Y1 N1 C12 C4 167.4(13) . . . . ?
Y1 N1 C12 C11 -17(3) . . . . ?
Y1 N2 C10 C9 167.9(16) . . . . ?
Y1 N2 C11 C7 -165.8(14) . . . . ?
Y1 N2 C11 C12 13(2) . . . . ?
V1 O1 C5 C4 -178.1(15) . . . . ?
V1 O1 C5 C6 2(3) . . . . ?
V1 O2 C6 C5 -2(3) . . . . ?
V1 O2 C6 C7 179.0(16) . . . . ?
V1 C28 C29 C30 66.4(19) . . . . ?
V1 C28 C32 C31 -65.4(10) . . . . ?
V1 C29 C30 C31 61(2) . . . . ?
V1 C30 C31 C32 65.0(14) . . . . ?
V1 C31 C32 C28 65.7(9) . . . . ?
V1 C33 C34 C35 -63.4(14) . . . . ?
V1 C33 C37 C36 63(2) . . . . ?
V1 C34 C35 C36 -63.6(18) . . . . ?
V1 C34 C38 C37 -72.3(15) . . . . ?
V1 C34 C39 C40 69(3) . . . . ?
V1 C35 C36 C37 -63(2) . . . . ?
V1 C36 C37 C33 -62.7(14) . . . . ?
V1 C37 C38 C34 71.5(15) . . . . ?
V1 C37 C40 C34 -61.7(8) . . . . ?
V1 C37 C40 C39 -54(4) . . . . ?
F13 C23 C24 O7 -97(3) . . . . ?
F13 C23 C24 C25 80(3) . . . . ?
F14 C23 C24 O7 18(3) . . . . ?
F14 C23 C24 C25 -165(3) . . . . ?
F15 C23 C24 O7 147(2) . . . . ?
F15 C23 C24 C25 -36(3) . . . . ?
O1 C5 C6 O2 0(4) . . . . ?
O1 C5 C6 C7 179.4(12) . . . . ?
O2 C6 C7 C8 3(3) . . . . ?
O2 C6 C7 C11 -177(2) . . . . ?
O3 C14 C15 C16 -3(3) . . . . ?
O4 C16 C17 F4 -174.0(17) . . . . ?
O4 C16 C17 F5 65(2) . . . . ?
O4 C16 C17 F6 -53(2) . . . . ?
O5 C19 C20 C21 25(7) . . . . ?
O5 C19 C18A F7A -28(8) . . . . ?
O5 C19 C18A F8A -141(6) . . . . ?
O5 C19 C18A F9A 116(6) . . . . ?
O5 C19A C20A C21A 6(6) . . . . ?
O6 C21 C22 F10 -119(3) . . . . ?
O6 C21 C22 F11 134(3) . . . . ?
O6 C21 C22 F12 12(5) . . . . ?
O7 C24 C25 C26 5(6) . . . . ?
O7 C21A C22A F13 100(3) . . . . ?
O7 C21A C22A F10A -141(3) . . . . ?
O7 C21A C22A F11A -19(3) . . . . ?
O8 C26 C27 F16 174.7(16) . . . . ?
O8 C26 C27 F17 54(2) . . . . ?
O8 C26 C27 F18 -69(2) . . . . ?
O8 C24A C25A C26A 0(3) . . . . ?
N1 C1 C2 C3 1(4) . . . . ?
N2 C11 C12 N1 2(3) . . . . ?
N2 C11 C12 C4 178.5(12) . . . . ?
C1 N1 C12 C4 -1(3) . . . . ?
C1 N1 C12 C11 175(2) . . . . ?
C1 C2 C3 C4 1(4) . . . . ?
C2 C3 C4 C5 180(2) . . . . ?
C2 C3 C4 C12 -4(3) . . . . ?
C3 C4 C5 O1 -7(3) . . . . ?
C3 C4 C5 C6 174(3) . . . . ?
C3 C4 C12 N1 4(3) . . . . ?
C3 C4 C12 C11 -172(2) . . . . ?
C4 C5 C6 O2 179.6(16) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C4 C12 N1 -179.4(18) . . . . ?
C5 C4 C12 C11 5(3) . . . . ?
C5 C6 C7 C8 -177(2) . . . . ?
C5 C6 C7 C11 3(3) . . . . ?
C6 C7 C8 C9 179(2) . . . . ?
C6 C7 C11 N2 177.6(17) . . . . ?
C6 C7 C11 C12 -1(3) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C7 C11 C12 N1 -178.7(14) . . . . ?
C7 C11 C12 C4 -3(3) . . . . ?
C8 C7 C11 N2 -3(3) . . . . ?
C8 C7 C11 C12 179(2) . . . . ?
C8 C9 C10 N2 -4(3) . . . . ?
C10 N2 C11 C7 3(2) . . . . ?
C10 N2 C11 C12 -178(2) . . . . ?
C11 N2 C10 C9 0(3) . . . . ?
C11 C7 C8 C9 -1(3) . . . . ?
C12 N1 C1 C2 -1(3) . . . . ?
C12 C4 C5 O1 176.8(16) . . . . ?
C12 C4 C5 C6 -3(4) . . . . ?
C13 C14 C15 C16 -174(2) . . . . ?
C14 C15 C16 O4 -1(2) . . . . ?
C14 C15 C16 C17 176(2) . . . . ?
C15 C16 C17 F4 9(2) . . . . ?
C15 C16 C17 F5 -112(2) . . . . ?
C15 C16 C17 F6 129.4(19) . . . . ?
C19 C20 C21 O6 -2(8) . . . . ?
C19 C20 C21 C22 167(4) . . . . ?
C20 C19 C18A F7A -161(3) . . . . ?
C20 C19 C18A F8A 86(4) . . . . ?
C20 C19 C18A F9A -17(5) . . . . ?
C20 C21 C22 F10 70(5) . . . . ?
C20 C21 C22 F11 -37(5) . . . . ?
C20 C21 C22 F12 -158(4) . . . . ?
C23 C24 C25 C26 -172(2) . . . . ?
C24 C25 C26 O8 1(4) . . . . ?
C24 C25 C26 C27 173(3) . . . . ?
C25 C26 C27 F16 1(3) . . . . ?
C25 C26 C27 F17 -119(3) . . . . ?
C25 C26 C27 F18 118(3) . . . . ?
C28 C29 C30 V1 -66.8(16) . . . . ?
C28 C29 C30 C31 -6(4) . . . . ?
C29 C28 C32 V1 61.4(16) . . . . ?
C29 C28 C32 C31 -4.0(17) . . . . ?
C29 C30 C31 V1 -61(2) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C30 C31 C32 V1 -65.6(16) . . . . ?
C30 C31 C32 C28 0.1(17) . . . . ?
C32 C28 C29 V1 -60.4(15) . . . . ?
C32 C28 C29 C30 6(3) . . . . ?
C33 C34 C35 V1 60.9(12) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C33 C37 V1 -67.1(11) . . . . ?
C34 C33 C37 C36 -4(2) . . . . ?
C34 C35 C36 V1 63.2(13) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C34 C39 C40 V1 -60(2) . . . . ?
C34 C39 C40 C37 -11(4) . . . . ?
C35 C36 C37 V1 65(2) . . . . ?
C35 C36 C37 C33 3(4) . . . . ?
C37 C33 C34 V1 67.7(11) . . . . ?
C37 C33 C34 C35 4.2(18) . . . . ?
C38 C34 C39 C40 8(4) . . . . ?
C38 C37 C40 V1 64.5(15) . . . . ?
C38 C37 C40 C34 2.8(19) . . . . ?
C38 C37 C40 C39 11(4) . . . . ?
C39 C34 C38 V1 69(3) . . . . ?
C39 C34 C38 C37 -3(4) . . . . ?
C40 C34 C38 V1 75.1(12) . . . . ?
C40 C34 C38 C37 2.8(19) . . . . ?
C40 C37 C38 V1 -75.5(18) . . . . ?
C40 C37 C38 C34 -4(3) . . . . ?
F1 C13 C14 O3 -52(3) . . . . ?
F1 C13 C14 C15 118(2) . . . . ?
F2 C13 C14 O3 -178(3) . . . . ?
F2 C13 C14 C15 -7(3) . . . . ?
F3 C13 C14 O3 69(3) . . . . ?
F3 C13 C14 C15 -120(2) . . . . ?
F7 C18A C19A O5 83(3) . . . . ?
F7 C18A C19A C20A -87(3) . . . . ?
F8 C18A C19A O5 -47(3) . . . . ?
F8 C18A C19A C20A 143(3) . . . . ?
F9 C18A C19A O5 -165(2) . . . . ?
F9 C18A C19A C20A 24(3) . . . . ?
C18A C19 C20 C21 168(4) . . . . ?
C18A C19A C20A C21A 176(3) . . . . ?
C19A C20A C21A O7 -2(8) . . . . ?
C19A C20A C21A C22A 178(3) . . . . ?
C20A C21A C22A F13 -79(4) . . . . ?
C20A C21A C22A F10A 40(4) . . . . ?
C20A C21A C22A F11A 162(3) . . . . ?
C23A C24A C25A C26A 180(3) . . . . ?
C24A C25A C26A O6 -10(4) . . . . ?
C24A C25A C26A C22 161(4) . . . . ?
F13A C23A C24A O8 -60(3) . . . . ?
F13A C23A C24A C25A 119(2) . . . . ?
F14A C23A C24A O8 54(3) . . . . ?
F14A C23A C24A C25A -127(2) . . . . ?
F15A C23A C24A O8 176(2) . . . . ?
F15A C23A C24A C25A -4(3) . . . . ?
F16A C22 C26A O6 174(3) . . . . ?
F16A C22 C26A C25A 2(5) . . . . ?
F17A C22 C26A O6 40(5) . . . . ?
F17A C22 C26A C25A -132(5) . . . . ?
F18A C22 C26A O6 -81(3) . . . . ?
F18A C22 C26A C25A 108(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(3)
2 0.52(3)
