# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1538976
_database_code_depnum_ccdc_archive 'CCDC 1538976'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)Dy(hfac)3]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H26 Dy F18 N4 O8'
_chemical_formula_weight         1069.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.4805(5)
_cell_length_b                   12.7254(4)
_cell_length_c                   20.9746(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.77
_cell_angle_gamma                90
_cell_volume                     4139.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.935
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            32855
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12151
_reflns_number_gt                8795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+0.1133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12151
_refine_ls_number_parameters     653
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.56816(2) 0.05844(2) 0.80109(2) 0.04768(5) Uani 1 1 d . . . . .
F1 F 0.5789(5) 0.3860(6) 0.6252(5) 0.141(3) Uani 0.5 1 d D U P A 1
F2 F 0.5885(6) 0.2391(7) 0.5830(4) 0.143(3) Uani 0.5 1 d D U P A 1
F3 F 0.6854(3) 0.2880(5) 0.6706(2) 0.0827(13) Uani 0.5 1 d D U P A 1
F4 F 0.2826(4) 0.2679(8) 0.6164(4) 0.160(3) Uani 0.5 1 d D U P B 1
F5 F 0.3149(9) 0.3355(9) 0.7177(6) 0.168(4) Uani 0.5 1 d D U P B 1
F6 F 0.2765(5) 0.1934(8) 0.7035(5) 0.142(3) Uani 0.5 1 d D U P B 1
F7 F 0.5996(7) 0.4065(8) 0.9072(6) 0.149(3) Uani 0.5 1 d D U P C 1
F8 F 0.5472(9) 0.3721(7) 0.9815(5) 0.170(3) Uani 0.5 1 d D U P C 1
F9 F 0.4623(6) 0.4168(6) 0.8815(7) 0.195(3) Uani 0.5 1 d D U P C 1
F10 F 0.3025(5) 0.0745(9) 0.8984(6) 0.166(3) Uani 0.5 1 d D U P D 1
F11 F 0.3992(4) 0.0297(7) 0.9850(3) 0.1394(19) Uani 0.5 1 d D U P D 1
F12 F 0.3617(6) -0.0653(7) 0.9005(6) 0.145(3) Uani 0.5 1 d D U P D 1
F13 F 0.8233(9) 0.1796(10) 0.9823(7) 0.184(6) Uani 0.5 1 d . U P E 1
F14 F 0.8878(6) 0.1175(9) 0.9226(5) 0.135(5) Uani 0.5 1 d . U P E 1
F15 F 0.8965(6) 0.0397(9) 1.0076(5) 0.131(4) Uani 0.5 1 d . U P E 1
F16 F 0.74658(16) -0.26999(17) 0.97962(12) 0.1320(9) Uani 1 1 d . U . F 1
F17 F 0.66752(15) -0.30823(14) 0.87986(11) 0.1039(6) Uani 1 1 d . U . G 1
F18 F 0.61076(16) -0.25674(17) 0.95044(12) 0.1146(7) Uani 1 1 d . U . H 1
F1' F 0.5552(4) 0.2955(6) 0.5744(3) 0.106(2) Uani 0.5 1 d D U P A 2
F2' F 0.6642(5) 0.2276(7) 0.6360(5) 0.161(3) Uani 0.5 1 d D U P A 2
F3' F 0.6216(6) 0.3816(7) 0.6587(4) 0.144(3) Uani 0.5 1 d D U P A 2
F4' F 0.2702(6) 0.1751(9) 0.6641(5) 0.170(4) Uani 0.5 1 d D U P B 2
F5' F 0.3069(4) 0.3351(6) 0.6381(4) 0.141(2) Uani 0.5 1 d D U P B 2
F6' F 0.3269(9) 0.3067(10) 0.7416(5) 0.171(4) Uani 0.5 1 d D U P B 2
F7' F 0.6236(7) 0.3545(7) 0.9740(6) 0.217(4) Uani 0.5 1 d D U P C 2
F8' F 0.5531(8) 0.4185(7) 0.8721(5) 0.159(3) Uani 0.5 1 d D U P C 2
F9' F 0.4891(7) 0.3973(7) 0.9436(6) 0.157(3) Uani 0.5 1 d D U P C 2
F10' F 0.3259(5) 0.1003(7) 0.9348(4) 0.126(2) Uani 0.5 1 d D U P D 2
F11' F 0.3963(5) -0.0509(8) 0.9449(5) 0.149(3) Uani 0.5 1 d D U P D 2
F12' F 0.3076(4) 0.0043(6) 0.8498(3) 0.1293(18) Uani 0.5 1 d D U P D 2
F13' F 0.8677(8) 0.0691(10) 1.0246(4) 0.142(5) Uani 0.5 1 d . U P E 2
F14' F 0.8326(7) 0.1938(7) 0.9610(5) 0.101(3) Uani 0.5 1 d . U P E 2
F15' F 0.9048(6) 0.0792(9) 0.9355(6) 0.155(5) Uani 0.5 1 d . U P E 2
O1 O 0.47710(11) -0.05429(13) 0.72389(10) 0.0594(4) Uani 1 1 d . . . . .
O2 O 0.60642(13) -0.37484(16) 0.72349(12) 0.0825(6) Uani 1 1 d . . . . .
O3 O 0.59560(10) 0.17213(14) 0.72493(9) 0.0573(4) Uani 1 1 d . . . . .
O4 O 0.43827(11) 0.14895(15) 0.74388(10) 0.0677(5) Uani 1 1 d . . . . .
O5 O 0.57091(13) 0.21231(16) 0.86406(11) 0.0767(6) Uani 1 1 d . . . . .
O6 O 0.48015(12) 0.02777(15) 0.86458(10) 0.0661(5) Uani 1 1 d . . . . .
O7 O 0.71004(11) 0.08390(14) 0.87203(9) 0.0597(4) Uani 1 1 d . . . . .
O8 O 0.61453(11) -0.10129(14) 0.85918(9) 0.0574(4) Uani 1 1 d . . . . .
N1 N 0.48986(12) -0.15462(16) 0.71997(10) 0.0539(5) Uani 1 1 d . . . . .
N2 N 0.54976(13) -0.30592(17) 0.71641(12) 0.0621(5) Uani 1 1 d . . . . .
N3 N 0.65492(12) -0.04799(15) 0.73869(10) 0.0497(5) Uani 1 1 d . . . . .
N4 N 0.67950(14) -0.19910(18) 0.68046(12) 0.0658(6) Uani 1 1 d . . . . .
C1 C 0.56127(14) -0.19959(19) 0.71855(12) 0.0511(5) Uani 1 1 d . . . . .
C2 C 0.63748(14) -0.14518(19) 0.71323(12) 0.0489(5) Uani 1 1 d . . . . .
C3 C 0.72356(15) -0.0018(2) 0.72971(13) 0.0559(6) Uani 1 1 d . . . . .
H2 H 0.7392 0.0655 0.7467 0.067 Uiso 1 1 calc R U . . .
C4 C 0.77129(19) -0.0513(2) 0.69618(16) 0.0664(7) Uani 1 1 d . . . . .
H3 H 0.8184 -0.0183 0.6899 0.080 Uiso 1 1 calc R U . . .
C5 C 0.74749(19) -0.1508(2) 0.67228(15) 0.0727(8) Uani 1 1 d . . . . .
H4 H 0.7794 -0.1857 0.6498 0.087 Uiso 1 1 calc R U . . .
C6 C 0.42242(16) -0.2322(2) 0.72338(16) 0.0683(7) Uani 1 1 d . . . . .
C7 C 0.4265(2) -0.2336(3) 0.79732(18) 0.0975(11) Uani 1 1 d . . . . .
H11A H 0.4825 -0.2570 0.8256 0.146 Uiso 1 1 calc R U . . .
H11B H 0.3834 -0.2807 0.8021 0.146 Uiso 1 1 calc R U . . .
H11C H 0.4162 -0.1641 0.8107 0.146 Uiso 1 1 calc R U . . .
C8 C 0.33435(18) -0.1950(3) 0.6791(2) 0.1064(13) Uani 1 1 d . . . . .
H10A H 0.3215 -0.1292 0.6958 0.160 Uiso 1 1 calc R U . . .
H10B H 0.2918 -0.2462 0.6797 0.160 Uiso 1 1 calc R U . . .
H10C H 0.3338 -0.1861 0.6335 0.160 Uiso 1 1 calc R U . . .
C9 C 0.45615(18) -0.3332(3) 0.70064(17) 0.0765(9) Uani 1 1 d . . . . .
C10 C 0.4483(3) -0.4322(3) 0.7379(3) 0.1292(18) Uani 1 1 d . . . . .
H9A H 0.4811 -0.4246 0.7851 0.194 Uiso 1 1 calc R U . . .
H9B H 0.4699 -0.4908 0.7196 0.194 Uiso 1 1 calc R U . . .
H9C H 0.3888 -0.4440 0.7325 0.194 Uiso 1 1 calc R U . . .
C11 C 0.4211(2) -0.3493(4) 0.6230(2) 0.1214(16) Uani 1 1 d . . . . .
H8A H 0.4535 -0.4036 0.6108 0.182 Uiso 1 1 calc R U . . .
H8B H 0.4265 -0.2849 0.6009 0.182 Uiso 1 1 calc R U . . .
H8C H 0.3615 -0.3693 0.6092 0.182 Uiso 1 1 calc R U . . .
C12 C 0.6019(2) 0.2860(3) 0.63905(18) 0.0826(9) Uani 1 1 d D U . . .
C13 C 0.55191(18) 0.2342(2) 0.68036(14) 0.0604(6) Uani 1 1 d . . . . .
C14 C 0.4679(2) 0.2613(3) 0.66547(17) 0.0828(9) Uani 1 1 d . . . . .
H14 H 0.4437 0.3106 0.6316 0.099 Uiso 1 1 calc R U . . .
C15 C 0.41714(17) 0.2172(3) 0.69946(16) 0.0722(8) Uani 1 1 d . . . . .
C16 C 0.3245(3) 0.2565(4) 0.6825(3) 0.1234(15) Uani 1 1 d D U . . .
C17 C 0.5404(4) 0.3591(4) 0.9188(4) 0.1393(18) Uani 1 1 d D U . . .
C18 C 0.5233(2) 0.2449(3) 0.89496(17) 0.0818(9) Uani 1 1 d . . . . .
C19 C 0.4592(2) 0.1907(3) 0.90986(18) 0.0896(10) Uani 1 1 d . . . . .
H19 H 0.4262 0.2257 0.9314 0.108 Uiso 1 1 calc R U . . .
C20 C 0.4431(2) 0.0863(3) 0.89354(15) 0.0706(8) Uani 1 1 d . . . . .
C21 C 0.3709(3) 0.0319(4) 0.9115(3) 0.1061(13) Uani 1 1 d D U . . .
C22 C 0.8440(2) 0.0940(3) 0.95983(17) 0.0777(9) Uani 1 1 d . . . . .
C23 C 0.76108(16) 0.0330(2) 0.91949(12) 0.0528(6) Uani 1 1 d . . . . .
C24 C 0.75240(18) -0.0684(2) 0.93912(13) 0.0591(6) Uani 1 1 d . . . . .
H24 H 0.7963 -0.0974 0.9754 0.071 Uiso 1 1 calc R U . . .
C25 C 0.68009(17) -0.12837(19) 0.90635(12) 0.0516(5) Uani 1 1 d . . . . .
C26 C 0.6769(2) -0.2413(2) 0.92929(16) 0.0732(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.2995(17) . ?
Dy1 O6 2.3102(17) . ?
Dy1 O3 2.3104(17) . ?
Dy1 O7 2.3307(17) . ?
Dy1 O5 2.3537(19) . ?
Dy1 O8 2.3601(17) . ?
Dy1 O4 2.3687(18) . ?
Dy1 N3 2.6189(19) . ?
F1 C12 1.332(8) . ?
F2 C12 1.269(7) . ?
F3 C12 1.310(6) . ?
F4 C16 1.332(9) . ?
F5 C16 1.289(11) . ?
F6 C16 1.305(10) . ?
F7 C17 1.238(9) . ?
F8 C17 1.292(9) . ?
F9 C17 1.459(10) . ?
F10 C21 1.196(8) . ?
F11 C21 1.451(7) . ?
F12 C21 1.259(8) . ?
F13 C22 1.279(14) . ?
F14 C22 1.265(9) . ?
F15 C22 1.281(9) . ?
F16 C26 1.322(3) . ?
F17 C26 1.310(3) . ?
F18 C26 1.323(3) . ?
F1' C12 1.318(7) . ?
F2' C12 1.286(6) . ?
F3' C12 1.291(8) . ?
F4' C16 1.338(11) . ?
F5' C16 1.330(8) . ?
F6' C16 1.384(12) . ?
F7' C17 1.466(10) . ?
F8' C17 1.309(10) . ?
F9' C17 1.234(8) . ?
F10' C21 1.339(8) . ?
F11' C21 1.256(8) . ?
F12' C21 1.404(7) . ?
F13' C22 1.319(10) . ?
F14' C22 1.285(10) . ?
F15' C22 1.282(9) . ?
O1 N1 1.301(2) . ?
O2 N2 1.253(3) . ?
O3 C13 1.250(3) . ?
O4 C15 1.235(3) . ?
O5 C18 1.246(3) . ?
O6 C20 1.243(3) . ?
O7 C23 1.245(3) . ?
O8 C25 1.242(3) . ?
N1 C1 1.318(3) . ?
N1 C6 1.506(3) . ?
N2 C1 1.365(3) . ?
N2 C9 1.505(3) . ?
N3 C2 1.339(3) . ?
N3 C3 1.343(3) . ?
N4 C2 1.321(3) . ?
N4 C5 1.339(3) . ?
C1 C2 1.471(3) . ?
C3 C4 1.373(4) . ?
C3 H2 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C8 1.511(4) . ?
C6 C7 1.530(4) . ?
C6 C9 1.539(4) . ?
C7 H11A 0.9600 . ?
C7 H11B 0.9600 . ?
C7 H11C 0.9600 . ?
C8 H10A 0.9600 . ?
C8 H10B 0.9600 . ?
C8 H10C 0.9600 . ?
C9 C10 1.510(5) . ?
C9 C11 1.546(5) . ?
C10 H9A 0.9600 . ?
C10 H9B 0.9600 . ?
C10 H9C 0.9600 . ?
C11 H8A 0.9600 . ?
C11 H8B 0.9600 . ?
C11 H8C 0.9600 . ?
C12 C13 1.532(4) . ?
C13 C14 1.357(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.529(4) . ?
C17 C18 1.532(5) . ?
C18 C19 1.382(4) . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.530(5) . ?
C22 C23 1.550(4) . ?
C23 C24 1.377(3) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.522(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O6 85.01(7) . . ?
O1 Dy1 O3 97.91(7) . . ?
O6 Dy1 O3 144.32(6) . . ?
O1 Dy1 O7 144.20(6) . . ?
O6 Dy1 O7 110.21(7) . . ?
O3 Dy1 O7 88.03(6) . . ?
O1 Dy1 O5 142.96(7) . . ?
O6 Dy1 O5 73.37(7) . . ?
O3 Dy1 O5 84.03(7) . . ?
O7 Dy1 O5 72.63(7) . . ?
O1 Dy1 O8 81.17(6) . . ?
O6 Dy1 O8 73.36(6) . . ?
O3 Dy1 O8 142.31(6) . . ?
O7 Dy1 O8 73.17(6) . . ?
O5 Dy1 O8 119.04(7) . . ?
O1 Dy1 O4 71.58(6) . . ?
O6 Dy1 O4 74.82(7) . . ?
O3 Dy1 O4 72.54(6) . . ?
O7 Dy1 O4 142.69(6) . . ?
O5 Dy1 O4 73.88(7) . . ?
O8 Dy1 O4 139.43(6) . . ?
O1 Dy1 N3 70.25(6) . . ?
O6 Dy1 N3 139.13(6) . . ?
O3 Dy1 N3 73.18(6) . . ?
O7 Dy1 N3 77.97(6) . . ?
O5 Dy1 N3 143.18(6) . . ?
O8 Dy1 N3 71.12(6) . . ?
O4 Dy1 N3 123.43(6) . . ?
N1 O1 Dy1 125.16(14) . . ?
C13 O3 Dy1 135.67(16) . . ?
C15 O4 Dy1 134.45(18) . . ?
C18 O5 Dy1 132.3(2) . . ?
C20 O6 Dy1 133.4(2) . . ?
C23 O7 Dy1 134.31(16) . . ?
C25 O8 Dy1 133.86(16) . . ?
O1 N1 C1 126.3(2) . . ?
O1 N1 C6 120.18(19) . . ?
C1 N1 C6 113.3(2) . . ?
O2 N2 C1 126.9(2) . . ?
O2 N2 C9 122.1(2) . . ?
C1 N2 C9 110.9(2) . . ?
C2 N3 C3 115.2(2) . . ?
C2 N3 Dy1 126.66(15) . . ?
C3 N3 Dy1 118.16(16) . . ?
C2 N4 C5 115.9(2) . . ?
N1 C1 N2 108.4(2) . . ?
N1 C1 C2 126.1(2) . . ?
N2 C1 C2 125.2(2) . . ?
N4 C2 N3 127.4(2) . . ?
N4 C2 C1 114.0(2) . . ?
N3 C2 C1 118.6(2) . . ?
N3 C3 C4 121.8(2) . . ?
N3 C3 H2 119.1 . . ?
C4 C3 H2 119.1 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H3 121.0 . . ?
C3 C4 H3 121.0 . . ?
N4 C5 C4 121.7(3) . . ?
N4 C5 H4 119.1 . . ?
C4 C5 H4 119.1 . . ?
N1 C6 C8 109.6(3) . . ?
N1 C6 C7 106.0(2) . . ?
C8 C6 C7 109.3(3) . . ?
N1 C6 C9 100.5(2) . . ?
C8 C6 C9 116.3(3) . . ?
C7 C6 C9 114.1(3) . . ?
C6 C7 H11A 109.5 . . ?
C6 C7 H11B 109.5 . . ?
H11A C7 H11B 109.5 . . ?
C6 C7 H11C 109.5 . . ?
H11A C7 H11C 109.5 . . ?
H11B C7 H11C 109.5 . . ?
C6 C8 H10A 109.5 . . ?
C6 C8 H10B 109.5 . . ?
H10A C8 H10B 109.5 . . ?
C6 C8 H10C 109.5 . . ?
H10A C8 H10C 109.5 . . ?
H10B C8 H10C 109.5 . . ?
N2 C9 C10 109.9(3) . . ?
N2 C9 C6 101.0(2) . . ?
C10 C9 C6 115.7(3) . . ?
N2 C9 C11 104.6(3) . . ?
C10 C9 C11 111.5(3) . . ?
C6 C9 C11 113.0(3) . . ?
C9 C10 H9A 109.5 . . ?
C9 C10 H9B 109.5 . . ?
H9A C10 H9B 109.5 . . ?
C9 C10 H9C 109.5 . . ?
H9A C10 H9C 109.5 . . ?
H9B C10 H9C 109.5 . . ?
C9 C11 H8A 109.5 . . ?
C9 C11 H8B 109.5 . . ?
H8A C11 H8B 109.5 . . ?
C9 C11 H8C 109.5 . . ?
H8A C11 H8C 109.5 . . ?
H8B C11 H8C 109.5 . . ?
F2' C12 F3' 116.3(7) . . ?
F2 C12 F3 107.5(5) . . ?
F2' C12 F1' 101.6(6) . . ?
F3' C12 F1' 103.8(5) . . ?
F2 C12 F1 107.5(6) . . ?
F3 C12 F1 105.3(5) . . ?
F2 C12 C13 111.3(5) . . ?
F2' C12 C13 111.8(4) . . ?
F3' C12 C13 110.4(5) . . ?
F3 C12 C13 113.4(3) . . ?
F1' C12 C13 112.5(4) . . ?
F1 C12 C13 111.4(4) . . ?
O3 C13 C14 128.1(3) . . ?
O3 C13 C12 114.3(2) . . ?
C14 C13 C12 117.6(3) . . ?
C13 C14 C15 121.7(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
O4 C15 C14 127.4(3) . . ?
O4 C15 C16 114.2(3) . . ?
C14 C15 C16 118.4(3) . . ?
F5 C16 F6 94.6(9) . . ?
F5 C16 F4 113.0(7) . . ?
F6 C16 F4 105.0(7) . . ?
F5' C16 F4' 114.4(7) . . ?
F5' C16 F6' 102.4(7) . . ?
F4' C16 F6' 115.4(9) . . ?
F5 C16 C15 115.4(7) . . ?
F6 C16 C15 113.0(5) . . ?
F5' C16 C15 111.9(5) . . ?
F4 C16 C15 113.8(5) . . ?
F4' C16 C15 109.3(6) . . ?
F6' C16 C15 102.7(6) . . ?
F7 C17 F8 109.6(9) . . ?
F9' C17 F8' 113.2(9) . . ?
F7 C17 F9 105.1(9) . . ?
F8 C17 F9 103.8(7) . . ?
F9' C17 F7' 106.0(8) . . ?
F8' C17 F7' 105.7(8) . . ?
F9' C17 C18 115.7(6) . . ?
F7 C17 C18 117.9(5) . . ?
F8 C17 C18 113.3(6) . . ?
F8' C17 C18 111.2(6) . . ?
F9 C17 C18 105.7(6) . . ?
F7' C17 C18 103.9(6) . . ?
O5 C18 C19 128.0(3) . . ?
O5 C18 C17 114.0(3) . . ?
C19 C18 C17 118.0(3) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O6 C20 C19 128.0(3) . . ?
O6 C20 C21 113.6(3) . . ?
C19 C20 C21 118.4(3) . . ?
F10 C21 F12 111.0(8) . . ?
F11' C21 F10' 117.5(7) . . ?
F11' C21 F12' 107.9(7) . . ?
F10' C21 F12' 99.7(6) . . ?
F10 C21 F11 101.1(6) . . ?
F12 C21 F11 98.7(7) . . ?
F10 C21 C20 119.3(6) . . ?
F11' C21 C20 112.1(5) . . ?
F12 C21 C20 117.1(4) . . ?
F10' C21 C20 111.7(5) . . ?
F12' C21 C20 106.5(4) . . ?
F11 C21 C20 105.8(4) . . ?
F14 C22 F13 107.7(8) . . ?
F14 C22 F15 103.6(7) . . ?
F13 C22 F15 111.4(8) . . ?
F15' C22 F14' 106.9(7) . . ?
F15' C22 F13' 112.1(8) . . ?
F14' C22 F13' 102.2(7) . . ?
F14 C22 C23 111.3(5) . . ?
F13 C22 C23 109.3(7) . . ?
F15 C22 C23 113.3(5) . . ?
F15' C22 C23 111.9(5) . . ?
F14' C22 C23 113.4(5) . . ?
F13' C22 C23 110.0(6) . . ?
O7 C23 C24 128.0(2) . . ?
O7 C23 C22 114.1(2) . . ?
C24 C23 C22 117.9(2) . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
O8 C25 C24 127.8(2) . . ?
O8 C25 C26 113.6(2) . . ?
C24 C25 C26 118.6(2) . . ?
F17 C26 F16 106.9(3) . . ?
F17 C26 F18 106.2(3) . . ?
F16 C26 F18 106.4(3) . . ?
F17 C26 C25 111.8(2) . . ?
F16 C26 C25 113.6(3) . . ?
F18 C26 C25 111.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N1 C1 -49.4(3) . . . . ?
Dy1 O1 N1 C6 124.7(2) . . . . ?
O1 N1 C1 N2 178.1(2) . . . . ?
C6 N1 C1 N2 3.7(3) . . . . ?
O1 N1 C1 C2 -7.5(4) . . . . ?
C6 N1 C1 C2 178.1(2) . . . . ?
O2 N2 C1 N1 -169.9(3) . . . . ?
C9 N2 C1 N1 12.8(3) . . . . ?
O2 N2 C1 C2 15.6(4) . . . . ?
C9 N2 C1 C2 -161.6(2) . . . . ?
C5 N4 C2 N3 0.4(4) . . . . ?
C5 N4 C2 C1 177.6(2) . . . . ?
C3 N3 C2 N4 -0.5(4) . . . . ?
Dy1 N3 C2 N4 178.52(19) . . . . ?
C3 N3 C2 C1 -177.6(2) . . . . ?
Dy1 N3 C2 C1 1.4(3) . . . . ?
N1 C1 C2 N4 -148.2(3) . . . . ?
N2 C1 C2 N4 25.3(4) . . . . ?
N1 C1 C2 N3 29.3(4) . . . . ?
N2 C1 C2 N3 -157.2(2) . . . . ?
C2 N3 C3 C4 0.6(4) . . . . ?
Dy1 N3 C3 C4 -178.5(2) . . . . ?
N3 C3 C4 C5 -0.6(4) . . . . ?
C2 N4 C5 C4 -0.4(4) . . . . ?
C3 C4 C5 N4 0.5(5) . . . . ?
O1 N1 C6 C8 44.6(3) . . . . ?
C1 N1 C6 C8 -140.6(3) . . . . ?
O1 N1 C6 C7 -73.3(3) . . . . ?
C1 N1 C6 C7 101.5(3) . . . . ?
O1 N1 C6 C9 167.7(2) . . . . ?
C1 N1 C6 C9 -17.6(3) . . . . ?
O2 N2 C9 C10 37.1(4) . . . . ?
C1 N2 C9 C10 -145.5(3) . . . . ?
O2 N2 C9 C6 159.7(3) . . . . ?
C1 N2 C9 C6 -22.8(3) . . . . ?
O2 N2 C9 C11 -82.7(4) . . . . ?
C1 N2 C9 C11 94.7(3) . . . . ?
N1 C6 C9 N2 22.2(3) . . . . ?
C8 C6 C9 N2 140.5(3) . . . . ?
C7 C6 C9 N2 -90.8(3) . . . . ?
N1 C6 C9 C10 140.7(3) . . . . ?
C8 C6 C9 C10 -101.0(4) . . . . ?
C7 C6 C9 C10 27.7(4) . . . . ?
N1 C6 C9 C11 -89.0(3) . . . . ?
C8 C6 C9 C11 29.3(4) . . . . ?
C7 C6 C9 C11 158.0(3) . . . . ?
Dy1 O3 C13 C14 5.7(5) . . . . ?
Dy1 O3 C13 C12 -175.2(2) . . . . ?
F2 C12 C13 O3 98.2(6) . . . . ?
F2' C12 C13 O3 27.9(7) . . . . ?
F3' C12 C13 O3 -103.2(6) . . . . ?
F3 C12 C13 O3 -23.1(5) . . . . ?
F1' C12 C13 O3 141.4(5) . . . . ?
F1 C12 C13 O3 -141.8(6) . . . . ?
F2 C12 C13 C14 -82.6(7) . . . . ?
F2' C12 C13 C14 -152.9(6) . . . . ?
F3' C12 C13 C14 76.0(6) . . . . ?
F3 C12 C13 C14 156.0(4) . . . . ?
F1' C12 C13 C14 -39.4(6) . . . . ?
F1 C12 C13 C14 37.4(7) . . . . ?
O3 C13 C14 C15 -2.0(6) . . . . ?
C12 C13 C14 C15 179.0(3) . . . . ?
Dy1 O4 C15 C14 3.1(5) . . . . ?
Dy1 O4 C15 C16 -175.9(3) . . . . ?
C13 C14 C15 O4 -2.4(6) . . . . ?
C13 C14 C15 C16 176.5(4) . . . . ?
O4 C15 C16 F5 89.8(9) . . . . ?
C14 C15 C16 F5 -89.2(9) . . . . ?
O4 C15 C16 F6 -17.4(8) . . . . ?
C14 C15 C16 F6 163.5(6) . . . . ?
O4 C15 C16 F5' 175.5(6) . . . . ?
C14 C15 C16 F5' -3.6(8) . . . . ?
O4 C15 C16 F4 -137.1(6) . . . . ?
C14 C15 C16 F4 43.9(8) . . . . ?
O4 C15 C16 F4' -56.7(8) . . . . ?
C14 C15 C16 F4' 124.3(7) . . . . ?
O4 C15 C16 F6' 66.4(8) . . . . ?
C14 C15 C16 F6' -112.7(7) . . . . ?
Dy1 O5 C18 C19 10.5(6) . . . . ?
Dy1 O5 C18 C17 -169.9(4) . . . . ?
F9' C17 C18 O5 173.1(9) . . . . ?
F7 C17 C18 O5 -1.8(12) . . . . ?
F8 C17 C18 O5 -131.7(8) . . . . ?
F8' C17 C18 O5 42.1(9) . . . . ?
F9 C17 C18 O5 115.3(7) . . . . ?
F7' C17 C18 O5 -71.2(8) . . . . ?
F9' C17 C18 C19 -7.3(12) . . . . ?
F7 C17 C18 C19 177.9(9) . . . . ?
F8 C17 C18 C19 47.9(10) . . . . ?
F8' C17 C18 C19 -138.3(7) . . . . ?
F9 C17 C18 C19 -65.1(8) . . . . ?
F7' C17 C18 C19 108.4(8) . . . . ?
O5 C18 C19 C20 3.2(6) . . . . ?
C17 C18 C19 C20 -176.3(4) . . . . ?
Dy1 O6 C20 C19 -16.6(5) . . . . ?
Dy1 O6 C20 C21 162.8(3) . . . . ?
C18 C19 C20 O6 -0.4(6) . . . . ?
C18 C19 C20 C21 -179.8(4) . . . . ?
O6 C20 C21 F10 -132.8(8) . . . . ?
C19 C20 C21 F10 46.6(9) . . . . ?
O6 C20 C21 F11' 53.4(8) . . . . ?
C19 C20 C21 F11' -127.2(7) . . . . ?
O6 C20 C21 F12 5.6(10) . . . . ?
C19 C20 C21 F12 -175.0(8) . . . . ?
O6 C20 C21 F10' -172.3(6) . . . . ?
C19 C20 C21 F10' 7.2(7) . . . . ?
O6 C20 C21 F12' -64.5(6) . . . . ?
C19 C20 C21 F12' 115.0(5) . . . . ?
O6 C20 C21 F11 114.3(5) . . . . ?
C19 C20 C21 F11 -66.2(6) . . . . ?
Dy1 O7 C23 C24 11.3(4) . . . . ?
Dy1 O7 C23 C22 -169.2(2) . . . . ?
F14 C22 C23 O7 -62.5(7) . . . . ?
F13 C22 C23 O7 56.4(8) . . . . ?
F15 C22 C23 O7 -178.7(7) . . . . ?
F15' C22 C23 O7 -90.9(7) . . . . ?
F14' C22 C23 O7 30.2(7) . . . . ?
F13' C22 C23 O7 143.9(6) . . . . ?
F14 C22 C23 C24 117.1(7) . . . . ?
F13 C22 C23 C24 -124.0(8) . . . . ?
F15 C22 C23 C24 0.9(7) . . . . ?
F15' C22 C23 C24 88.7(7) . . . . ?
F14' C22 C23 C24 -150.2(6) . . . . ?
F13' C22 C23 C24 -36.5(7) . . . . ?
O7 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C25 179.4(3) . . . . ?
Dy1 O8 C25 C24 -3.3(4) . . . . ?
Dy1 O8 C25 C26 176.19(17) . . . . ?
C23 C24 C25 O8 -3.0(4) . . . . ?
C23 C24 C25 C26 177.6(2) . . . . ?
O8 C25 C26 F17 59.1(3) . . . . ?
C24 C25 C26 F17 -121.4(3) . . . . ?
O8 C25 C26 F16 -179.8(3) . . . . ?
C24 C25 C26 F16 -0.3(4) . . . . ?
O8 C25 C26 F18 -59.6(3) . . . . ?
C24 C25 C26 F18 119.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H2 O2 0.93 2.52 3.093(3) 119.8 2_656
C4 H3 O2 0.93 2.58 3.106(4) 116.4 2_656
C7 H11B F6 0.96 2.62 3.467(9) 147.5 2_546

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.056




###END
####################################################################### 
# 
# 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_1538977
_database_code_depnum_ccdc_archive 'CCDC 1538977'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)Ho(hfac)3]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H26 F18 Ho N4 O8'
_chemical_formula_weight         1071.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.467(3)
_cell_length_b                   12.566(2)
_cell_length_c                   21.111(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.392(3)
_cell_angle_gamma                90
_cell_volume                     4120.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.62
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.050
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            27669
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         28.075
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9889
_reflns_number_gt                7394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9889
_refine_ls_number_parameters     626
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.56779(2) 0.06127(2) 0.80096(2) 0.04871(8) Uani 1 1 d . . . . .
F1 F 0.5862(6) 0.3942(6) 0.6347(5) 0.112(2) Uani 0.5 1 d D U P A 1
F2 F 0.5796(8) 0.2511(9) 0.5787(5) 0.125(3) Uani 0.5 1 d D U P A 1
F3 F 0.6857(3) 0.2830(7) 0.6674(3) 0.0882(17) Uani 0.5 1 d D U P A 1
F4 F 0.2819(6) 0.2618(11) 0.6127(6) 0.171(4) Uani 0.5 1 d D U P B 1
F5 F 0.3236(8) 0.3086(10) 0.7398(6) 0.159(3) Uani 0.5 1 d D U P B 1
F6 F 0.2745(6) 0.1901(10) 0.7023(6) 0.143(3) Uani 0.5 1 d D U P B 1
F7 F 0.6057(10) 0.4114(11) 0.9105(9) 0.160(4) Uani 0.5 1 d D U P C 1
F8 F 0.5478(12) 0.3791(11) 0.9816(6) 0.169(4) Uani 0.5 1 d D U P C 1
F9 F 0.4696(10) 0.4229(9) 0.8826(10) 0.197(5) Uani 0.5 1 d D U P C 1
F10 F 0.3271(6) 0.1061(9) 0.9360(6) 0.123(3) Uani 0.5 1 d D U P D 1
F11 F 0.4001(8) -0.0486(10) 0.9493(7) 0.152(4) Uani 0.5 1 d D U P D 1
F12 F 0.3103(5) 0.0043(9) 0.8534(5) 0.134(3) Uani 0.5 1 d D U P D 1
F2' F 0.6518(7) 0.2150(8) 0.6250(6) 0.144(3) Uani 0.5 1 d D U P A 2
F1' F 0.5531(6) 0.3100(9) 0.5752(4) 0.116(3) Uani 0.5 1 d D U P A 2
F3' F 0.6362(8) 0.3722(10) 0.6631(5) 0.143(3) Uani 0.5 1 d D U P A 2
F4' F 0.3030(6) 0.3312(8) 0.6349(6) 0.140(3) Uani 0.5 1 d D U P B 2
F6' F 0.2699(6) 0.1656(11) 0.6615(7) 0.171(4) Uani 0.5 1 d D U P B 2
F5' F 0.3056(7) 0.3294(10) 0.7083(6) 0.163(3) Uani 0.5 1 d D U P B 2
F7' F 0.5565(11) 0.4268(8) 0.8712(7) 0.151(4) Uani 0.5 1 d D U P C 2
F8' F 0.6281(9) 0.3584(10) 0.9723(8) 0.196(4) Uani 0.5 1 d D U P C 2
F9' F 0.4906(9) 0.4059(9) 0.9422(9) 0.151(4) Uani 0.5 1 d D U P C 2
F10' F 0.3987(7) 0.0344(10) 0.9846(4) 0.139(3) Uani 0.5 1 d D U P D 2
F12' F 0.3041(7) 0.0773(12) 0.8975(8) 0.161(4) Uani 0.5 1 d D U P D 2
F11' F 0.3657(9) -0.0652(8) 0.9028(8) 0.138(3) Uani 0.5 1 d D U P D 2
F13 F 0.8265(3) 0.1928(3) 0.9665(2) 0.1546(18) Uani 1 1 d . U . . .
F14 F 0.8939(3) 0.1020(5) 0.9248(2) 0.1558(18) Uani 1 1 d . U . . .
F15 F 0.8803(3) 0.0554(3) 1.0149(2) 0.189(3) Uani 1 1 d . U . . .
F16 F 0.7407(3) -0.2737(3) 0.9768(2) 0.1391(16) Uani 1 1 d . U . . .
F17 F 0.6645(3) -0.3110(2) 0.87713(18) 0.1115(11) Uani 1 1 d . U . . .
F18 F 0.6056(3) -0.2598(3) 0.9466(2) 0.1204(12) Uani 1 1 d . U . . .
O1 O 0.47779(16) -0.0503(2) 0.72403(16) 0.0630(7) Uani 1 1 d . . . . .
O2 O 0.6033(2) -0.3758(3) 0.7204(2) 0.1102(13) Uani 1 1 d . . . . .
O3 O 0.59567(16) 0.1767(2) 0.72595(14) 0.0588(6) Uani 1 1 d . . . . .
O4 O 0.43795(17) 0.1520(2) 0.74502(16) 0.0696(8) Uani 1 1 d . . . . .
O5 O 0.5713(2) 0.2177(3) 0.86288(18) 0.0811(9) Uani 1 1 d . . . . .
O6 O 0.48075(19) 0.0305(3) 0.86447(15) 0.0697(7) Uani 1 1 d . . . . .
O7 O 0.70837(17) 0.0859(2) 0.87060(14) 0.0622(7) Uani 1 1 d . . . . .
O8 O 0.61221(17) -0.1015(2) 0.85699(13) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.48979(18) -0.1515(3) 0.71871(16) 0.0582(8) Uani 1 1 d . . . . .
N2 N 0.5477(2) -0.3047(3) 0.7122(2) 0.0699(9) Uani 1 1 d . . . . .
N3 N 0.65511(18) -0.0448(2) 0.73853(16) 0.0507(7) Uani 1 1 d . . . . .
N4 N 0.6817(2) -0.1984(3) 0.68226(18) 0.0657(9) Uani 1 1 d . . . . .
C1 C 0.5600(2) -0.1983(3) 0.71666(18) 0.0525(8) Uani 1 1 d . . . . .
C2 C 0.6380(2) -0.1433(3) 0.71338(17) 0.0504(8) Uani 1 1 d . . . . .
C3 C 0.7242(2) 0.0018(3) 0.7301(2) 0.0595(9) Uani 1 1 d . . . . .
H2 H 0.7394 0.0702 0.7466 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7730(3) -0.0489(3) 0.6977(3) 0.0650(11) Uani 1 1 d . . . . .
H3 H 0.8204 -0.0157 0.6918 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7496(3) -0.1497(4) 0.6743(2) 0.0718(12) Uani 1 1 d . . . . .
H4 H 0.7820 -0.1853 0.6523 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4214(3) -0.2309(4) 0.7197(3) 0.0762(12) Uani 1 1 d . . . . .
C7 C 0.4234(4) -0.2362(6) 0.7921(3) 0.116(2) Uani 1 1 d . . . . .
H10A H 0.3793 -0.2839 0.7953 0.174 Uiso 1 1 calc R U . . .
H10B H 0.4134 -0.1666 0.8067 0.174 Uiso 1 1 calc R U . . .
H10C H 0.4786 -0.2616 0.8201 0.174 Uiso 1 1 calc R U . . .
C8 C 0.3342(3) -0.1905(5) 0.6766(4) 0.117(2) Uani 1 1 d . . . . .
H11A H 0.3360 -0.1722 0.6329 0.175 Uiso 1 1 calc R U . . .
H11B H 0.3194 -0.1286 0.6971 0.175 Uiso 1 1 calc R U . . .
H11C H 0.2918 -0.2449 0.6723 0.175 Uiso 1 1 calc R U . . .
C9 C 0.4541(3) -0.3305(4) 0.6954(3) 0.0864(16) Uani 1 1 d . . . . .
C10 C 0.4443(5) -0.4338(5) 0.7287(7) 0.155(4) Uani 1 1 d . . . . .
H9A H 0.4695 -0.4266 0.7765 0.233 Uiso 1 1 calc R U . . .
H9B H 0.4729 -0.4898 0.7134 0.233 Uiso 1 1 calc R U . . .
H9C H 0.3843 -0.4506 0.7173 0.233 Uiso 1 1 calc R U . . .
C11 C 0.4207(4) -0.3448(7) 0.6189(3) 0.137(3) Uani 1 1 d . . . . .
H8A H 0.4601 -0.3884 0.6056 0.205 Uiso 1 1 calc R U . . .
H8B H 0.4158 -0.2765 0.5976 0.205 Uiso 1 1 calc R U . . .
H8C H 0.3652 -0.3784 0.6056 0.205 Uiso 1 1 calc R U . . .
C12 C 0.6002(4) 0.2871(4) 0.6383(3) 0.0842(13) Uani 1 1 d D U . . .
C13 C 0.5508(3) 0.2356(3) 0.6795(2) 0.0609(9) Uani 1 1 d . . . . .
C14 C 0.4659(3) 0.2586(4) 0.6624(3) 0.0882(16) Uani 1 1 d . . . . .
H14 H 0.4406 0.3039 0.6264 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4156(3) 0.2157(4) 0.6977(3) 0.0764(13) Uani 1 1 d . . . . .
C16 C 0.3220(5) 0.2483(7) 0.6780(4) 0.143(2) Uani 1 1 d D U . . .
C17 C 0.5434(6) 0.3627(7) 0.9197(5) 0.145(3) Uani 1 1 d D U . . .
C18 C 0.5256(4) 0.2507(4) 0.8949(3) 0.0868(15) Uani 1 1 d . . . . .
C19 C 0.4613(4) 0.1958(4) 0.9102(3) 0.0936(16) Uani 1 1 d . . . . .
H19 H 0.4290 0.2315 0.9323 0.112 Uiso 1 1 calc R U . . .
C20 C 0.4438(3) 0.0903(4) 0.8937(2) 0.0746(12) Uani 1 1 d . . . . .
C21 C 0.3732(5) 0.0347(6) 0.9126(4) 0.114(2) Uani 1 1 d D U . . .
C22 C 0.8398(3) 0.0938(5) 0.9593(3) 0.0786(13) Uani 1 1 d . . . . .
C23 C 0.7589(2) 0.0336(3) 0.91884(18) 0.0556(9) Uani 1 1 d . . . . .
C24 C 0.7483(3) -0.0686(3) 0.9376(2) 0.0614(10) Uani 1 1 d . . . . .
H24 H 0.7907 -0.0982 0.9741 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6769(2) -0.1291(3) 0.90415(18) 0.0539(8) Uani 1 1 d . . . . .
C26 C 0.6723(3) -0.2442(4) 0.9270(3) 0.0761(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.281(3) . ?
Ho1 O6 2.297(3) . ?
Ho1 O3 2.304(3) . ?
Ho1 O7 2.314(3) . ?
Ho1 O5 2.351(3) . ?
Ho1 O8 2.355(3) . ?
Ho1 O4 2.364(3) . ?
Ho1 N3 2.615(3) . ?
F1 C12 1.363(9) . ?
F2 C12 1.272(9) . ?
F3 C12 1.337(7) . ?
F4 C16 1.328(11) . ?
F5 C16 1.502(13) . ?
F5 F6 1.753(17) . ?
F6 C16 1.295(12) . ?
F7 C17 1.264(12) . ?
F8 C17 1.302(12) . ?
F9 C17 1.425(13) . ?
F10 C21 1.369(10) . ?
F11 C21 1.289(11) . ?
F12 C21 1.387(10) . ?
F2' C12 1.335(9) . ?
F1' C12 1.332(9) . ?
F3' C12 1.251(10) . ?
F4' C16 1.349(11) . ?
F4' F5' 1.535(15) . ?
F6' C16 1.319(12) . ?
F5' C16 1.279(13) . ?
F7' C17 1.375(12) . ?
F8' C17 1.467(13) . ?
F9' C17 1.245(11) . ?
F10' C21 1.436(10) . ?
F12' C21 1.201(11) . ?
F11' C21 1.272(10) . ?
F13 C22 1.282(6) . ?
F14 C22 1.327(7) . ?
F15 C22 1.239(6) . ?
F16 C26 1.314(5) . ?
F17 C26 1.319(6) . ?
F18 C26 1.310(6) . ?
O1 N1 1.297(4) . ?
O2 N2 1.250(5) . ?
O3 C13 1.255(5) . ?
O4 C15 1.237(5) . ?
O5 C18 1.239(5) . ?
O6 C20 1.250(5) . ?
O7 C23 1.264(5) . ?
O8 C25 1.242(4) . ?
N1 C1 1.312(5) . ?
N1 C6 1.510(5) . ?
N2 C1 1.350(5) . ?
N2 C9 1.497(6) . ?
N3 C2 1.340(5) . ?
N3 C3 1.343(5) . ?
N4 C2 1.320(5) . ?
N4 C5 1.333(5) . ?
C1 C2 1.480(5) . ?
C3 C4 1.372(6) . ?
C3 H2 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C8 1.510(7) . ?
C6 C9 1.517(7) . ?
C6 C7 1.520(8) . ?
C7 H10A 0.9600 . ?
C7 H10B 0.9600 . ?
C7 H10C 0.9600 . ?
C8 H11A 0.9600 . ?
C8 H11B 0.9600 . ?
C8 H11C 0.9600 . ?
C9 C10 1.510(9) . ?
C9 C11 1.535(8) . ?
C10 H9A 0.9600 . ?
C10 H9B 0.9600 . ?
C10 H9C 0.9600 . ?
C11 H8A 0.9600 . ?
C11 H8B 0.9600 . ?
C11 H8C 0.9600 . ?
C12 C13 1.518(6) . ?
C13 C14 1.355(6) . ?
C14 C15 1.394(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.514(8) . ?
C17 C18 1.496(9) . ?
C18 C19 1.388(7) . ?
C19 C20 1.377(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.520(8) . ?
C22 C23 1.524(6) . ?
C23 C24 1.372(5) . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.535(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
O1 Ho1 O6 85.90(11) . . ?
O1 Ho1 O3 97.38(11) . . ?
O6 Ho1 O3 144.34(10) . . ?
O1 Ho1 O7 144.18(10) . . ?
O6 Ho1 O7 109.76(11) . . ?
O3 Ho1 O7 88.10(10) . . ?
O1 Ho1 O5 143.17(11) . . ?
O6 Ho1 O5 73.81(11) . . ?
O3 Ho1 O5 83.21(11) . . ?
O7 Ho1 O5 72.55(11) . . ?
O1 Ho1 O8 81.00(10) . . ?
O6 Ho1 O8 73.19(10) . . ?
O3 Ho1 O8 142.45(9) . . ?
O7 Ho1 O8 73.65(10) . . ?
O5 Ho1 O8 120.07(12) . . ?
O1 Ho1 O4 71.01(10) . . ?
O6 Ho1 O4 74.72(11) . . ?
O3 Ho1 O4 72.94(10) . . ?
O7 Ho1 O4 143.22(10) . . ?
O5 Ho1 O4 74.09(12) . . ?
O8 Ho1 O4 138.45(10) . . ?
O1 Ho1 N3 70.36(9) . . ?
O6 Ho1 N3 139.69(10) . . ?
O3 Ho1 N3 72.90(10) . . ?
O7 Ho1 N3 77.69(10) . . ?
O5 Ho1 N3 142.19(10) . . ?
O8 Ho1 N3 71.30(10) . . ?
O4 Ho1 N3 123.46(10) . . ?
C16 F5 F6 46.1(5) . . ?
C16 F6 F5 56.7(7) . . ?
C16 F4' F5' 52.2(6) . . ?
C16 F5' F4' 56.4(7) . . ?
N1 O1 Ho1 125.6(2) . . ?
C13 O3 Ho1 135.2(3) . . ?
C15 O4 Ho1 133.9(3) . . ?
C18 O5 Ho1 132.5(3) . . ?
C20 O6 Ho1 133.4(3) . . ?
C23 O7 Ho1 134.0(3) . . ?
C25 O8 Ho1 133.3(3) . . ?
O1 N1 C1 127.2(3) . . ?
O1 N1 C6 120.7(3) . . ?
C1 N1 C6 111.9(4) . . ?
O2 N2 C1 127.7(4) . . ?
O2 N2 C9 121.8(4) . . ?
C1 N2 C9 110.5(4) . . ?
C2 N3 C3 115.2(3) . . ?
C2 N3 Ho1 126.3(2) . . ?
C3 N3 Ho1 118.5(2) . . ?
C2 N4 C5 116.1(4) . . ?
N1 C1 N2 109.4(3) . . ?
N1 C1 C2 125.5(4) . . ?
N2 C1 C2 124.9(3) . . ?
N4 C2 N3 127.2(3) . . ?
N4 C2 C1 113.7(3) . . ?
N3 C2 C1 119.0(3) . . ?
N3 C3 C4 121.7(4) . . ?
N3 C3 H2 119.1 . . ?
C4 C3 H2 119.1 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H3 121.0 . . ?
C3 C4 H3 121.0 . . ?
N4 C5 C4 121.8(4) . . ?
N4 C5 H4 119.1 . . ?
C4 C5 H4 119.1 . . ?
C8 C6 N1 109.5(4) . . ?
C8 C6 C9 116.5(4) . . ?
N1 C6 C9 101.0(4) . . ?
C8 C6 C7 108.7(5) . . ?
N1 C6 C7 106.0(4) . . ?
C9 C6 C7 114.4(5) . . ?
C6 C7 H10A 109.5 . . ?
C6 C7 H10B 109.5 . . ?
H10A C7 H10B 109.5 . . ?
C6 C7 H10C 109.5 . . ?
H10A C7 H10C 109.5 . . ?
H10B C7 H10C 109.5 . . ?
C6 C8 H11A 109.5 . . ?
C6 C8 H11B 109.5 . . ?
H11A C8 H11B 109.5 . . ?
C6 C8 H11C 109.5 . . ?
H11A C8 H11C 109.5 . . ?
H11B C8 H11C 109.5 . . ?
N2 C9 C10 109.7(5) . . ?
N2 C9 C6 101.2(4) . . ?
C10 C9 C6 116.5(6) . . ?
N2 C9 C11 104.8(5) . . ?
C10 C9 C11 109.5(6) . . ?
C6 C9 C11 114.2(5) . . ?
C9 C10 H9A 109.5 . . ?
C9 C10 H9B 109.5 . . ?
H9A C10 H9B 109.5 . . ?
C9 C10 H9C 109.5 . . ?
H9A C10 H9C 109.5 . . ?
H9B C10 H9C 109.5 . . ?
C9 C11 H8A 109.5 . . ?
C9 C11 H8B 109.5 . . ?
H8A C11 H8B 109.5 . . ?
C9 C11 H8C 109.5 . . ?
H8A C11 H8C 109.5 . . ?
H8B C11 H8C 109.5 . . ?
F3' C12 F1' 105.8(8) . . ?
F3' C12 F2' 115.0(9) . . ?
F1' C12 F2' 97.8(7) . . ?
F2 C12 F3 109.5(7) . . ?
F2 C12 F1 108.1(8) . . ?
F3 C12 F1 101.3(7) . . ?
F3' C12 C13 113.2(7) . . ?
F2 C12 C13 113.4(7) . . ?
F1' C12 C13 114.8(6) . . ?
F2' C12 C13 109.3(5) . . ?
F3 C12 C13 113.8(4) . . ?
F1 C12 C13 109.9(5) . . ?
O3 C13 C14 128.4(4) . . ?
O3 C13 C12 114.3(4) . . ?
C14 C13 C12 117.3(4) . . ?
C13 C14 C15 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
O4 C15 C14 127.8(4) . . ?
O4 C15 C16 113.6(5) . . ?
C14 C15 C16 118.7(5) . . ?
F5' C16 F6' 122.3(11) . . ?
F6 C16 F4 109.1(11) . . ?
F5' C16 F4' 71.4(8) . . ?
F6' C16 F4' 116.5(10) . . ?
F6 C16 F5 77.2(9) . . ?
F4 C16 F5 134.2(9) . . ?
F5' C16 C15 116.2(9) . . ?
F6 C16 C15 115.6(7) . . ?
F6' C16 C15 111.9(8) . . ?
F4 C16 C15 115.5(8) . . ?
F4' C16 C15 112.4(7) . . ?
F5 C16 C15 100.1(7) . . ?
F7 C17 F8 107.4(12) . . ?
F9' C17 F7' 109.3(11) . . ?
F7 C17 F9 104.3(13) . . ?
F8 C17 F9 102.7(11) . . ?
F9' C17 F8' 109.6(11) . . ?
F7' C17 F8' 103.9(11) . . ?
F9' C17 C18 117.6(9) . . ?
F7 C17 C18 118.5(8) . . ?
F8 C17 C18 116.1(9) . . ?
F7' C17 C18 110.7(8) . . ?
F9 C17 C18 106.0(9) . . ?
F8' C17 C18 104.8(8) . . ?
O5 C18 C19 127.6(5) . . ?
O5 C18 C17 114.9(5) . . ?
C19 C18 C17 117.5(5) . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
O6 C20 C19 127.5(4) . . ?
O6 C20 C21 113.2(5) . . ?
C19 C20 C21 119.3(5) . . ?
F12' C21 F11' 111.3(11) . . ?
F11 C21 F10 115.9(9) . . ?
F11 C21 F12 108.8(10) . . ?
F10 C21 F12 99.7(8) . . ?
F12' C21 F10' 101.6(9) . . ?
F11' C21 F10' 98.5(10) . . ?
F12' C21 C20 117.7(9) . . ?
F11' C21 C20 116.9(6) . . ?
F11 C21 C20 113.0(7) . . ?
F10 C21 C20 110.9(7) . . ?
F12 C21 C20 107.3(6) . . ?
F10' C21 C20 107.4(6) . . ?
F15 C22 F13 108.9(5) . . ?
F15 C22 F14 107.6(6) . . ?
F13 C22 F14 99.4(5) . . ?
F15 C22 C23 115.7(5) . . ?
F13 C22 C23 113.3(4) . . ?
F14 C22 C23 110.7(4) . . ?
O7 C23 C24 127.3(4) . . ?
O7 C23 C22 114.4(4) . . ?
C24 C23 C22 118.3(4) . . ?
C23 C24 C25 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
O8 C25 C24 127.9(4) . . ?
O8 C25 C26 113.4(4) . . ?
C24 C25 C26 118.8(4) . . ?
F18 C26 F16 106.9(5) . . ?
F18 C26 F17 106.7(4) . . ?
F16 C26 F17 106.9(5) . . ?
F18 C26 C25 112.0(4) . . ?
F16 C26 C25 113.5(4) . . ?
F17 C26 C25 110.5(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
Ho1 O1 N1 C1 -49.1(5) . . . . ?
Ho1 O1 N1 C6 125.9(3) . . . . ?
O1 N1 C1 N2 178.8(4) . . . . ?
C6 N1 C1 N2 3.4(5) . . . . ?
O1 N1 C1 C2 -6.3(6) . . . . ?
C6 N1 C1 C2 178.3(4) . . . . ?
O2 N2 C1 N1 -166.9(5) . . . . ?
C9 N2 C1 N1 13.0(5) . . . . ?
O2 N2 C1 C2 18.2(7) . . . . ?
C9 N2 C1 C2 -161.9(4) . . . . ?
C5 N4 C2 N3 -1.0(6) . . . . ?
C5 N4 C2 C1 176.0(4) . . . . ?
C3 N3 C2 N4 0.6(6) . . . . ?
Ho1 N3 C2 N4 -179.4(3) . . . . ?
C3 N3 C2 C1 -176.3(3) . . . . ?
Ho1 N3 C2 C1 3.8(5) . . . . ?
N1 C1 C2 N4 -150.8(4) . . . . ?
N2 C1 C2 N4 23.2(5) . . . . ?
N1 C1 C2 N3 26.5(5) . . . . ?
N2 C1 C2 N3 -159.5(4) . . . . ?
C2 N3 C3 C4 0.2(6) . . . . ?
Ho1 N3 C3 C4 -179.9(3) . . . . ?
N3 C3 C4 C5 -0.5(7) . . . . ?
C2 N4 C5 C4 0.6(7) . . . . ?
C3 C4 C5 N4 0.1(7) . . . . ?
O1 N1 C6 C8 43.3(6) . . . . ?
C1 N1 C6 C8 -140.9(4) . . . . ?
O1 N1 C6 C9 166.8(4) . . . . ?
C1 N1 C6 C9 -17.5(5) . . . . ?
O1 N1 C6 C7 -73.7(5) . . . . ?
C1 N1 C6 C7 102.0(5) . . . . ?
O2 N2 C9 C10 33.2(8) . . . . ?
C1 N2 C9 C10 -146.7(6) . . . . ?
O2 N2 C9 C6 156.8(5) . . . . ?
C1 N2 C9 C6 -23.1(6) . . . . ?
O2 N2 C9 C11 -84.2(6) . . . . ?
C1 N2 C9 C11 95.8(5) . . . . ?
C8 C6 C9 N2 140.9(5) . . . . ?
N1 C6 C9 N2 22.4(5) . . . . ?
C7 C6 C9 N2 -90.9(5) . . . . ?
C8 C6 C9 C10 -100.3(7) . . . . ?
N1 C6 C9 C10 141.2(6) . . . . ?
C7 C6 C9 C10 27.9(7) . . . . ?
C8 C6 C9 C11 28.9(7) . . . . ?
N1 C6 C9 C11 -89.6(5) . . . . ?
C7 C6 C9 C11 157.1(5) . . . . ?
Ho1 O3 C13 C14 7.7(8) . . . . ?
Ho1 O3 C13 C12 -172.6(3) . . . . ?
F3' C12 C13 O3 -86.0(9) . . . . ?
F2 C12 C13 O3 110.6(8) . . . . ?
F1' C12 C13 O3 152.4(7) . . . . ?
F2' C12 C13 O3 43.6(9) . . . . ?
F3 C12 C13 O3 -15.5(8) . . . . ?
F1 C12 C13 O3 -128.3(7) . . . . ?
F3' C12 C13 C14 93.7(10) . . . . ?
F2 C12 C13 C14 -69.8(9) . . . . ?
F1' C12 C13 C14 -28.0(9) . . . . ?
F2' C12 C13 C14 -136.7(8) . . . . ?
F3 C12 C13 C14 164.1(7) . . . . ?
F1 C12 C13 C14 51.4(8) . . . . ?
O3 C13 C14 C15 0.2(9) . . . . ?
C12 C13 C14 C15 -179.4(5) . . . . ?
Ho1 O4 C15 C14 -2.5(9) . . . . ?
Ho1 O4 C15 C16 177.4(5) . . . . ?
C13 C14 C15 O4 -2.6(10) . . . . ?
C13 C14 C15 C16 177.4(6) . . . . ?
F4' F5' C16 F6' -110.1(12) . . . . ?
F4' F5' C16 C15 106.4(9) . . . . ?
F5 F6 C16 F4 -132.7(10) . . . . ?
F5 F6 C16 C15 95.2(9) . . . . ?
F5' F4' C16 F6' 117.5(12) . . . . ?
F5' F4' C16 C15 -111.5(10) . . . . ?
F6 F5 C16 F4 104.3(14) . . . . ?
F6 F5 C16 C15 -114.2(8) . . . . ?
O4 C15 C16 F5' 89.5(11) . . . . ?
C14 C15 C16 F5' -90.6(11) . . . . ?
O4 C15 C16 F6 -14.0(12) . . . . ?
C14 C15 C16 F6 166.0(9) . . . . ?
O4 C15 C16 F6' -57.7(11) . . . . ?
C14 C15 C16 F6' 122.3(10) . . . . ?
O4 C15 C16 F4 -143.1(10) . . . . ?
C14 C15 C16 F4 36.9(12) . . . . ?
O4 C15 C16 F4' 169.0(8) . . . . ?
C14 C15 C16 F4' -11.1(12) . . . . ?
O4 C15 C16 F5 66.6(9) . . . . ?
C14 C15 C16 F5 -113.5(8) . . . . ?
Ho1 O5 C18 C19 8.2(10) . . . . ?
Ho1 O5 C18 C17 -172.1(5) . . . . ?
F9' C17 C18 O5 168.3(12) . . . . ?
F7 C17 C18 O5 -4.8(16) . . . . ?
F8 C17 C18 O5 -134.9(12) . . . . ?
F7' C17 C18 O5 41.7(13) . . . . ?
F9 C17 C18 O5 111.8(11) . . . . ?
F8' C17 C18 O5 -69.7(11) . . . . ?
F9' C17 C18 C19 -11.9(16) . . . . ?
F7 C17 C18 C19 175.0(13) . . . . ?
F8 C17 C18 C19 44.9(14) . . . . ?
F7' C17 C18 C19 -138.5(10) . . . . ?
F9 C17 C18 C19 -68.4(12) . . . . ?
F8' C17 C18 C19 110.1(11) . . . . ?
O5 C18 C19 C20 4.1(11) . . . . ?
C17 C18 C19 C20 -175.6(7) . . . . ?
Ho1 O6 C20 C19 -17.4(8) . . . . ?
Ho1 O6 C20 C21 163.6(4) . . . . ?
C18 C19 C20 O6 0.3(10) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
O6 C20 C21 F12' -130.3(11) . . . . ?
C19 C20 C21 F12' 50.6(13) . . . . ?
O6 C20 C21 F11' 6.4(13) . . . . ?
C19 C20 C21 F11' -172.7(11) . . . . ?
O6 C20 C21 F11 56.1(12) . . . . ?
C19 C20 C21 F11 -123.0(10) . . . . ?
O6 C20 C21 F10 -171.7(8) . . . . ?
C19 C20 C21 F10 9.2(10) . . . . ?
O6 C20 C21 F12 -63.8(9) . . . . ?
C19 C20 C21 F12 117.1(8) . . . . ?
O6 C20 C21 F10' 116.0(8) . . . . ?
C19 C20 C21 F10' -63.1(9) . . . . ?
Ho1 O7 C23 C24 12.6(6) . . . . ?
Ho1 O7 C23 C22 -167.5(3) . . . . ?
F15 C22 C23 O7 164.2(6) . . . . ?
F13 C22 C23 O7 37.4(7) . . . . ?
F14 C22 C23 O7 -73.2(6) . . . . ?
F15 C22 C23 C24 -16.0(8) . . . . ?
F13 C22 C23 C24 -142.7(5) . . . . ?
F14 C22 C23 C24 106.7(5) . . . . ?
O7 C23 C24 C25 -0.4(7) . . . . ?
C22 C23 C24 C25 179.7(4) . . . . ?
Ho1 O8 C25 C24 -3.5(6) . . . . ?
Ho1 O8 C25 C26 174.9(3) . . . . ?
C23 C24 C25 O8 -4.1(7) . . . . ?
C23 C24 C25 C26 177.6(4) . . . . ?
O8 C25 C26 F18 -59.0(5) . . . . ?
C24 C25 C26 F18 119.6(5) . . . . ?
O8 C25 C26 F16 179.9(4) . . . . ?
C24 C25 C26 F16 -1.6(6) . . . . ?
O8 C25 C26 F17 59.9(5) . . . . ?
C24 C25 C26 F17 -121.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H8A F15 0.96 2.85 3.361(7) 114.2 4
C7 H10A F6 0.96 2.57 3.425(10) 148.5 2_546
C4 H3 O2 0.93 2.56 3.088(6) 116.3 2_656
C3 H2 O2 0.93 2.54 3.092(5) 118.2 2_656

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.071





###END
####################################################################### 
# 
# 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_1538975
_database_code_depnum_ccdc_archive 'CCDC 1538975'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)Tb(hfac)3]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         '(C26 H18 F18 N4 O8 Tb), 0.5 (C7 H16)'
_chemical_formula_sum            'C29.50 H26 F18 N4 O8 Tb'
_chemical_formula_weight         1065.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.4875(7)
_cell_length_b                   12.5863(6)
_cell_length_c                   21.1614(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.5310(10)
_cell_angle_gamma                90
_cell_volume                     4138.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8792
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.78

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.838
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27206
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9499
_reflns_number_gt                7143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9499
_refine_ls_number_parameters     626
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.56841(2) 0.06114(2) 0.80157(2) 0.04978(8) Uani 1 1 d . . . . .
F1 F 0.5873(6) 0.3967(6) 0.6361(5) 0.113(2) Uani 0.5 1 d . U P A 1
F2 F 0.5784(8) 0.2540(9) 0.5789(5) 0.126(3) Uani 0.5 1 d . U P A 1
F3 F 0.6859(3) 0.2811(7) 0.6674(3) 0.0857(16) Uani 0.5 1 d . U P A 1
F4 F 0.2816(6) 0.2603(11) 0.6152(7) 0.176(4) Uani 0.5 1 d . U P B 1
F5 F 0.3061(7) 0.3214(11) 0.7042(7) 0.167(3) Uani 0.5 1 d . U P B 1
F6 F 0.2764(7) 0.1961(10) 0.7046(6) 0.147(3) Uani 0.5 1 d . U P B 1
F7 F 0.5434(11) 0.3794(10) 0.9812(6) 0.165(4) Uani 0.5 1 d . U P C 1
F8 F 0.6051(10) 0.4076(10) 0.9141(9) 0.162(4) Uani 0.5 1 d . U P C 1
F9 F 0.4658(11) 0.4220(9) 0.8796(9) 0.206(5) Uani 0.5 1 d . U P C 1
F10 F 0.3221(7) 0.1074(8) 0.9318(6) 0.116(3) Uani 0.5 1 d . U P D 1
F11 F 0.3992(10) -0.0446(15) 0.9501(9) 0.164(6) Uani 0.5 1 d . U P D 1
F12 F 0.3104(7) 0.0038(12) 0.8528(6) 0.145(4) Uani 0.5 1 d . U P D 1
F3' F 0.6508(7) 0.2159(8) 0.6237(6) 0.143(2) Uani 0.5 1 d . U P A 2
F2' F 0.5533(7) 0.3097(9) 0.5756(5) 0.120(3) Uani 0.5 1 d . U P A 2
F1' F 0.6371(8) 0.3668(11) 0.6624(5) 0.150(3) Uani 0.5 1 d . U P A 2
F5' F 0.3034(6) 0.3328(8) 0.6321(5) 0.142(3) Uani 0.5 1 d D U P B 2
F4' F 0.2691(6) 0.1671(9) 0.6648(6) 0.169(4) Uani 0.5 1 d D U P B 2
F6' F 0.3255(7) 0.3193(9) 0.7431(5) 0.152(3) Uani 0.5 1 d D U P B 2
F9' F 0.6274(9) 0.3557(10) 0.9773(8) 0.206(4) Uani 0.5 1 d . U P C 2
F7' F 0.4891(9) 0.4064(9) 0.9408(9) 0.159(4) Uani 0.5 1 d . U P C 2
F8' F 0.5580(10) 0.4269(8) 0.8738(7) 0.151(4) Uani 0.5 1 d . U P C 2
F10' F 0.3963(8) 0.0374(11) 0.9853(5) 0.152(4) Uani 0.5 1 d . U P D 2
F11' F 0.3679(10) -0.0654(11) 0.9067(9) 0.144(5) Uani 0.5 1 d . U P D 2
F12' F 0.3047(9) 0.0695(14) 0.8924(11) 0.198(7) Uani 0.5 1 d . U P D 2
F13 F 0.8293(3) 0.1915(3) 0.9683(2) 0.1578(17) Uani 1 1 d . U . . .
F14 F 0.8953(3) 0.1012(4) 0.9251(2) 0.1549(16) Uani 1 1 d . U . . .
F15 F 0.8845(3) 0.0519(3) 1.0155(2) 0.193(3) Uani 1 1 d . U . . .
F16 F 0.6082(2) -0.2604(3) 0.94761(18) 0.1188(11) Uani 1 1 d . U . . .
F17 F 0.7434(2) -0.2739(3) 0.97849(18) 0.1403(15) Uani 1 1 d . U . . .
F18 F 0.6665(2) -0.3116(2) 0.87847(16) 0.1089(10) Uani 1 1 d . U . . .
O1 O 0.47785(16) -0.0519(2) 0.72404(15) 0.0641(7) Uani 1 1 d . . . . .
O2 O 0.6046(2) -0.3763(3) 0.7222(2) 0.1059(11) Uani 1 1 d . . . . .
O3 O 0.59565(15) 0.1777(2) 0.72566(13) 0.0597(6) Uani 1 1 d . . . . .
O4 O 0.43818(17) 0.1534(2) 0.74487(15) 0.0698(7) Uani 1 1 d . . . . .
O5 O 0.5715(2) 0.2177(2) 0.86474(16) 0.0813(8) Uani 1 1 d . . . . .
O6 O 0.48060(18) 0.0314(2) 0.86575(14) 0.0692(7) Uani 1 1 d . . . . .
O7 O 0.71058(17) 0.0846(2) 0.87235(13) 0.0625(6) Uani 1 1 d . . . . .
O8 O 0.61464(16) -0.1025(2) 0.85859(13) 0.0602(6) Uani 1 1 d . . . . .
N1 N 0.48990(18) -0.1533(3) 0.71919(15) 0.0575(7) Uani 1 1 d . . . . .
N2 N 0.5487(2) -0.3053(3) 0.71411(18) 0.0682(8) Uani 1 1 d . . . . .
N3 N 0.65505(17) -0.0463(2) 0.73812(15) 0.0521(7) Uani 1 1 d . . . . .
N4 N 0.6810(2) -0.1997(3) 0.68161(17) 0.0662(8) Uani 1 1 d . . . . .
C1 C 0.5607(2) -0.1999(3) 0.71713(18) 0.0541(8) Uani 1 1 d . . . . .
C2 C 0.6379(2) -0.1453(3) 0.71300(17) 0.0507(7) Uani 1 1 d . . . . .
C3 C 0.7242(2) 0.0003(3) 0.72958(19) 0.0591(9) Uani 1 1 d . . . . .
H2 H 0.7399 0.0681 0.7466 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7722(3) -0.0501(3) 0.6963(2) 0.0680(11) Uani 1 1 d . . . . .
H3 H 0.8189 -0.0167 0.6895 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7483(3) -0.1517(4) 0.6734(2) 0.0718(11) Uani 1 1 d . . . . .
H4 H 0.7805 -0.1877 0.6516 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4217(2) -0.2313(4) 0.7208(2) 0.0752(12) Uani 1 1 d . . . . .
C7 C 0.4254(4) -0.2361(5) 0.7941(3) 0.118(2) Uani 1 1 d . . . . .
H10A H 0.4820 -0.2576 0.8219 0.177 Uiso 1 1 calc R U . . .
H10B H 0.3839 -0.2864 0.7984 0.177 Uiso 1 1 calc R U . . .
H10C H 0.4128 -0.1671 0.8079 0.177 Uiso 1 1 calc R U . . .
C8 C 0.3345(3) -0.1919(5) 0.6778(3) 0.114(2) Uani 1 1 d . . . . .
H11A H 0.3207 -0.1282 0.6971 0.171 Uiso 1 1 calc R U . . .
H11B H 0.2920 -0.2453 0.6755 0.171 Uiso 1 1 calc R U . . .
H11C H 0.3352 -0.1770 0.6335 0.171 Uiso 1 1 calc R U . . .
C9 C 0.4552(3) -0.3323(4) 0.6972(3) 0.0848(14) Uani 1 1 d . . . . .
C10 C 0.4464(5) -0.4341(5) 0.7322(6) 0.154(3) Uani 1 1 d . . . . .
H9A H 0.4693 -0.4922 0.7140 0.232 Uiso 1 1 calc R U . . .
H9B H 0.3867 -0.4471 0.7255 0.232 Uiso 1 1 calc R U . . .
H9C H 0.4775 -0.4279 0.7793 0.232 Uiso 1 1 calc R U . . .
C11 C 0.4207(4) -0.3470(6) 0.6206(3) 0.140(3) Uani 1 1 d . . . . .
H8A H 0.4194 -0.2795 0.5992 0.210 Uiso 1 1 calc R U . . .
H8B H 0.3636 -0.3760 0.6074 0.210 Uiso 1 1 calc R U . . .
H8C H 0.4576 -0.3947 0.6075 0.210 Uiso 1 1 calc R U . . .
C12 C 0.6003(4) 0.2889(5) 0.6377(3) 0.0852(13) Uani 1 1 d . U . . .
C13 C 0.5511(3) 0.2362(3) 0.6795(2) 0.0623(9) Uani 1 1 d . . . . .
C14 C 0.4660(3) 0.2591(4) 0.6625(2) 0.0874(14) Uani 1 1 d . . . . .
H14 H 0.4406 0.3039 0.6263 0.105 Uiso 1 1 calc R U . . .
C15 C 0.4156(3) 0.2173(4) 0.6979(2) 0.0783(13) Uani 1 1 d . . . . .
C16 C 0.3212(5) 0.2498(8) 0.6764(5) 0.142(2) Uani 1 1 d . U . . .
C17 C 0.5442(7) 0.3644(7) 0.9216(6) 0.147(3) Uani 1 1 d . U . . .
C18 C 0.5262(3) 0.2504(4) 0.8970(3) 0.0880(14) Uani 1 1 d . . . . .
C19 C 0.4613(3) 0.1949(4) 0.9116(3) 0.0944(15) Uani 1 1 d . . . . .
H19 H 0.4288 0.2303 0.9335 0.113 Uiso 1 1 calc R U . . .
C20 C 0.4439(3) 0.0905(4) 0.8950(2) 0.0755(12) Uani 1 1 d . . . . .
C21 C 0.3725(5) 0.0350(7) 0.9131(5) 0.112(2) Uani 1 1 d . . . . .
C22 C 0.8430(3) 0.0921(4) 0.9602(2) 0.0821(13) Uani 1 1 d . . . . .
C23 C 0.7617(2) 0.0324(3) 0.92004(17) 0.0560(8) Uani 1 1 d . . . . .
C24 C 0.7509(3) -0.0691(3) 0.93885(19) 0.0632(10) Uani 1 1 d . . . . .
H24 H 0.7937 -0.0986 0.9753 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6790(2) -0.1301(3) 0.90592(17) 0.0541(8) Uani 1 1 d . . . . .
C26 C 0.6751(3) -0.2451(4) 0.9281(2) 0.0777(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.304(3) . ?
Tb1 O6 2.323(3) . ?
Tb1 O3 2.327(2) . ?
Tb1 O7 2.341(3) . ?
Tb1 O5 2.372(3) . ?
Tb1 O8 2.380(3) . ?
Tb1 O4 2.382(3) . ?
Tb1 N3 2.637(3) . ?
F1 C12 1.371(10) . ?
F2 C12 1.255(11) . ?
F3 C12 1.343(8) . ?
F4 C16 1.247(13) . ?
F5 C16 1.149(14) . ?
F5 F6 1.653(17) . ?
F6 C16 1.286(13) . ?
F7 C17 1.279(13) . ?
F8 C17 1.198(14) . ?
F9 C17 1.490(17) . ?
F10 C21 1.378(12) . ?
F11 C21 1.258(16) . ?
F12 C21 1.399(14) . ?
F3' C12 1.339(9) . ?
F2' C12 1.310(11) . ?
F1' C12 1.179(11) . ?
F5' C16 1.369(12) . ?
F4' C16 1.319(13) . ?
F6' C16 1.642(14) . ?
F9' C17 1.483(17) . ?
F7' C17 1.232(13) . ?
F8' C17 1.359(14) . ?
F10' C21 1.446(13) . ?
F11' C21 1.271(14) . ?
F12' C21 1.141(15) . ?
F13 C22 1.292(6) . ?
F14 C22 1.319(6) . ?
F15 C22 1.248(6) . ?
F16 C26 1.314(5) . ?
F17 C26 1.317(5) . ?
F18 C26 1.313(5) . ?
O1 N1 1.301(4) . ?
O2 N2 1.255(4) . ?
O3 C13 1.247(4) . ?
O4 C15 1.236(5) . ?
O5 C18 1.239(5) . ?
O6 C20 1.246(5) . ?
O7 C23 1.262(4) . ?
O8 C25 1.241(4) . ?
N1 C1 1.321(4) . ?
N1 C6 1.502(5) . ?
N2 C1 1.339(5) . ?
N2 C9 1.501(5) . ?
N3 C3 1.346(4) . ?
N3 C2 1.347(4) . ?
N4 C2 1.315(4) . ?
N4 C5 1.326(5) . ?
C1 C2 1.474(5) . ?
C3 C4 1.378(5) . ?
C3 H2 0.9300 . ?
C4 C5 1.377(6) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C8 1.505(6) . ?
C6 C7 1.533(7) . ?
C6 C9 1.535(7) . ?
C7 H10A 0.9600 . ?
C7 H10B 0.9600 . ?
C7 H10C 0.9600 . ?
C8 H11A 0.9600 . ?
C8 H11B 0.9600 . ?
C8 H11C 0.9600 . ?
C9 C10 1.511(8) . ?
C9 C11 1.539(8) . ?
C10 H9A 0.9600 . ?
C10 H9B 0.9600 . ?
C10 H9C 0.9600 . ?
C11 H8A 0.9600 . ?
C11 H8B 0.9600 . ?
C11 H8C 0.9600 . ?
C12 C13 1.535(6) . ?
C13 C14 1.359(5) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.524(7) . ?
C17 C18 1.522(9) . ?
C18 C19 1.396(7) . ?
C19 C20 1.366(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.523(7) . ?
C22 C23 1.525(6) . ?
C23 C24 1.367(5) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.529(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O6 86.26(10) . . ?
O1 Tb1 O3 97.25(10) . . ?
O6 Tb1 O3 143.80(9) . . ?
O1 Tb1 O7 143.69(9) . . ?
O6 Tb1 O7 109.44(10) . . ?
O3 Tb1 O7 88.79(9) . . ?
O1 Tb1 O5 143.23(10) . . ?
O6 Tb1 O5 72.81(10) . . ?
O3 Tb1 O5 83.83(10) . . ?
O7 Tb1 O5 72.91(10) . . ?
O1 Tb1 O8 81.27(9) . . ?
O6 Tb1 O8 73.79(9) . . ?
O3 Tb1 O8 142.41(9) . . ?
O7 Tb1 O8 72.69(9) . . ?
O5 Tb1 O8 119.37(11) . . ?
O1 Tb1 O4 71.43(10) . . ?
O6 Tb1 O4 74.93(10) . . ?
O3 Tb1 O4 72.22(9) . . ?
O7 Tb1 O4 143.32(9) . . ?
O5 Tb1 O4 74.04(11) . . ?
O8 Tb1 O4 139.38(9) . . ?
O1 Tb1 N3 69.71(9) . . ?
O6 Tb1 N3 139.90(9) . . ?
O3 Tb1 N3 73.09(9) . . ?
O7 Tb1 N3 78.08(9) . . ?
O5 Tb1 N3 143.08(9) . . ?
O8 Tb1 N3 71.24(9) . . ?
O4 Tb1 N3 122.94(9) . . ?
C16 F5 F6 50.8(8) . . ?
C16 F6 F5 43.8(7) . . ?
N1 O1 Tb1 125.6(2) . . ?
C13 O3 Tb1 135.5(2) . . ?
C15 O4 Tb1 134.5(3) . . ?
C18 O5 Tb1 133.1(3) . . ?
C20 O6 Tb1 134.1(3) . . ?
C23 O7 Tb1 134.7(2) . . ?
C25 O8 Tb1 134.0(2) . . ?
O1 N1 C1 126.8(3) . . ?
O1 N1 C6 120.3(3) . . ?
C1 N1 C6 112.8(3) . . ?
O2 N2 C1 127.5(3) . . ?
O2 N2 C9 121.4(4) . . ?
C1 N2 C9 111.1(3) . . ?
C3 N3 C2 115.1(3) . . ?
C3 N3 Tb1 118.2(2) . . ?
C2 N3 Tb1 126.7(2) . . ?
C2 N4 C5 116.4(3) . . ?
N1 C1 N2 108.8(3) . . ?
N1 C1 C2 125.8(3) . . ?
N2 C1 C2 125.2(3) . . ?
N4 C2 N3 127.1(3) . . ?
N4 C2 C1 114.2(3) . . ?
N3 C2 C1 118.6(3) . . ?
N3 C3 C4 121.7(4) . . ?
N3 C3 H2 119.1 . . ?
C4 C3 H2 119.1 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 H3 121.3 . . ?
C3 C4 H3 121.3 . . ?
N4 C5 C4 122.1(4) . . ?
N4 C5 H4 118.9 . . ?
C4 C5 H4 118.9 . . ?
N1 C6 C8 110.0(4) . . ?
N1 C6 C7 105.7(3) . . ?
C8 C6 C7 109.3(4) . . ?
N1 C6 C9 100.4(3) . . ?
C8 C6 C9 116.8(4) . . ?
C7 C6 C9 113.6(5) . . ?
C6 C7 H10A 109.5 . . ?
C6 C7 H10B 109.5 . . ?
H10A C7 H10B 109.5 . . ?
C6 C7 H10C 109.5 . . ?
H10A C7 H10C 109.5 . . ?
H10B C7 H10C 109.5 . . ?
C6 C8 H11A 109.5 . . ?
C6 C8 H11B 109.5 . . ?
H11A C8 H11B 109.5 . . ?
C6 C8 H11C 109.5 . . ?
H11A C8 H11C 109.5 . . ?
H11B C8 H11C 109.5 . . ?
N2 C9 C10 109.6(4) . . ?
N2 C9 C6 100.8(3) . . ?
C10 C9 C6 116.0(5) . . ?
N2 C9 C11 105.5(4) . . ?
C10 C9 C11 110.6(6) . . ?
C6 C9 C11 113.3(5) . . ?
C9 C10 H9A 109.5 . . ?
C9 C10 H9B 109.5 . . ?
H9A C10 H9B 109.5 . . ?
C9 C10 H9C 109.5 . . ?
H9A C10 H9C 109.5 . . ?
H9B C10 H9C 109.5 . . ?
C9 C11 H8A 109.5 . . ?
C9 C11 H8B 109.5 . . ?
H8A C11 H8B 109.5 . . ?
C9 C11 H8C 109.5 . . ?
H8A C11 H8C 109.5 . . ?
H8B C11 H8C 109.5 . . ?
F1' C12 F2' 108.8(8) . . ?
F1' C12 F3' 113.7(10) . . ?
F2' C12 F3' 96.7(8) . . ?
F2 C12 F3 110.3(7) . . ?
F2 C12 F1 109.3(8) . . ?
F3 C12 F1 102.4(7) . . ?
F1' C12 C13 113.4(7) . . ?
F2 C12 C13 112.8(7) . . ?
F2' C12 C13 114.6(6) . . ?
F3' C12 C13 108.6(5) . . ?
F3 C12 C13 112.0(4) . . ?
F1 C12 C13 109.6(5) . . ?
O3 C13 C14 128.2(4) . . ?
O3 C13 C12 114.8(4) . . ?
C14 C13 C12 116.9(4) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
O4 C15 C14 127.2(4) . . ?
O4 C15 C16 114.7(5) . . ?
C14 C15 C16 118.0(5) . . ?
F5 C16 F4 108.7(11) . . ?
F5 C16 F6 85.3(10) . . ?
F4 C16 F6 110.8(11) . . ?
F4' C16 F5' 119.8(10) . . ?
F5 C16 C15 115.5(11) . . ?
F4 C16 C15 117.9(9) . . ?
F6 C16 C15 114.0(8) . . ?
F4' C16 C15 112.4(8) . . ?
F5' C16 C15 112.0(7) . . ?
F4' C16 F6' 114.8(9) . . ?
F5' C16 F6' 96.9(9) . . ?
C15 C16 F6' 98.0(7) . . ?
F8 C17 F7 110.4(13) . . ?
F7' C17 F8' 108.8(12) . . ?
F7' C17 F9' 111.0(12) . . ?
F8' C17 F9' 107.1(12) . . ?
F8 C17 F9 107.4(13) . . ?
F7 C17 F9 102.8(11) . . ?
F8 C17 C18 117.4(8) . . ?
F7' C17 C18 115.8(9) . . ?
F7 C17 C18 114.2(9) . . ?
F8' C17 C18 110.7(8) . . ?
F9' C17 C18 103.0(8) . . ?
F9 C17 C18 102.9(9) . . ?
O5 C18 C19 127.2(5) . . ?
O5 C18 C17 114.6(5) . . ?
C19 C18 C17 118.2(5) . . ?
C20 C19 C18 122.3(4) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
O6 C20 C19 127.4(4) . . ?
O6 C20 C21 113.3(5) . . ?
C19 C20 C21 119.3(5) . . ?
F12' C21 F11' 108.7(13) . . ?
F11 C21 F10 117.8(11) . . ?
F11 C21 F12 110.0(12) . . ?
F10 C21 F12 96.8(10) . . ?
F12' C21 F10' 106.4(12) . . ?
F11' C21 F10' 96.8(12) . . ?
F12' C21 C20 118.0(10) . . ?
F11 C21 C20 112.6(9) . . ?
F11' C21 C20 117.0(7) . . ?
F10 C21 C20 111.1(7) . . ?
F12 C21 C20 106.9(7) . . ?
F10' C21 C20 107.3(7) . . ?
F15 C22 F13 109.5(5) . . ?
F15 C22 F14 107.8(5) . . ?
F13 C22 F14 99.7(5) . . ?
F15 C22 C23 115.3(4) . . ?
F13 C22 C23 113.0(4) . . ?
F14 C22 C23 110.3(4) . . ?
O7 C23 C24 127.1(4) . . ?
O7 C23 C22 114.6(4) . . ?
C24 C23 C22 118.3(4) . . ?
C23 C24 C25 122.8(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
O8 C25 C24 127.3(3) . . ?
O8 C25 C26 113.6(3) . . ?
C24 C25 C26 119.1(4) . . ?
F18 C26 F16 106.3(4) . . ?
F18 C26 F17 107.8(4) . . ?
F16 C26 F17 106.6(4) . . ?
F18 C26 C25 111.2(3) . . ?
F16 C26 C25 111.2(4) . . ?
F17 C26 C25 113.4(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
Tb1 O1 N1 C1 -49.8(5) . . . . ?
Tb1 O1 N1 C6 125.3(3) . . . . ?
O1 N1 C1 N2 178.1(3) . . . . ?
C6 N1 C1 N2 2.7(4) . . . . ?
O1 N1 C1 C2 -6.7(6) . . . . ?
C6 N1 C1 C2 177.9(4) . . . . ?
O2 N2 C1 N1 -167.6(4) . . . . ?
C9 N2 C1 N1 13.9(5) . . . . ?
O2 N2 C1 C2 17.1(7) . . . . ?
C9 N2 C1 C2 -161.3(4) . . . . ?
C5 N4 C2 N3 -0.4(6) . . . . ?
C5 N4 C2 C1 176.5(3) . . . . ?
C3 N3 C2 N4 -0.1(5) . . . . ?
Tb1 N3 C2 N4 -179.6(3) . . . . ?
C3 N3 C2 C1 -176.9(3) . . . . ?
Tb1 N3 C2 C1 3.6(4) . . . . ?
N1 C1 C2 N4 -150.1(4) . . . . ?
N2 C1 C2 N4 24.4(5) . . . . ?
N1 C1 C2 N3 27.2(5) . . . . ?
N2 C1 C2 N3 -158.4(3) . . . . ?
C2 N3 C3 C4 1.2(5) . . . . ?
Tb1 N3 C3 C4 -179.2(3) . . . . ?
N3 C3 C4 C5 -1.8(6) . . . . ?
C2 N4 C5 C4 -0.2(6) . . . . ?
C3 C4 C5 N4 1.2(7) . . . . ?
O1 N1 C6 C8 43.5(5) . . . . ?
C1 N1 C6 C8 -140.7(4) . . . . ?
O1 N1 C6 C7 -74.4(5) . . . . ?
C1 N1 C6 C7 101.3(4) . . . . ?
O1 N1 C6 C9 167.2(3) . . . . ?
C1 N1 C6 C9 -17.0(5) . . . . ?
O2 N2 C9 C10 35.0(7) . . . . ?
C1 N2 C9 C10 -146.5(5) . . . . ?
O2 N2 C9 C6 157.8(4) . . . . ?
C1 N2 C9 C6 -23.6(5) . . . . ?
O2 N2 C9 C11 -84.1(6) . . . . ?
C1 N2 C9 C11 94.4(5) . . . . ?
N1 C6 C9 N2 22.3(4) . . . . ?
C8 C6 C9 N2 141.1(4) . . . . ?
C7 C6 C9 N2 -90.1(4) . . . . ?
N1 C6 C9 C10 140.5(5) . . . . ?
C8 C6 C9 C10 -100.7(6) . . . . ?
C7 C6 C9 C10 28.1(6) . . . . ?
N1 C6 C9 C11 -89.9(5) . . . . ?
C8 C6 C9 C11 28.9(6) . . . . ?
C7 C6 C9 C11 157.7(4) . . . . ?
Tb1 O3 C13 C14 7.8(7) . . . . ?
Tb1 O3 C13 C12 -172.9(3) . . . . ?
F1' C12 C13 O3 -82.8(10) . . . . ?
F2 C12 C13 O3 111.5(8) . . . . ?
F2' C12 C13 O3 151.4(7) . . . . ?
F3' C12 C13 O3 44.7(9) . . . . ?
F3 C12 C13 O3 -13.6(8) . . . . ?
F1 C12 C13 O3 -126.5(7) . . . . ?
F1' C12 C13 C14 96.6(10) . . . . ?
F2 C12 C13 C14 -69.1(9) . . . . ?
F2' C12 C13 C14 -29.2(9) . . . . ?
F3' C12 C13 C14 -135.9(8) . . . . ?
F3 C12 C13 C14 165.7(6) . . . . ?
F1 C12 C13 C14 52.9(8) . . . . ?
O3 C13 C14 C15 0.6(8) . . . . ?
C12 C13 C14 C15 -178.6(5) . . . . ?
Tb1 O4 C15 C14 -1.6(8) . . . . ?
Tb1 O4 C15 C16 176.4(5) . . . . ?
C13 C14 C15 O4 -3.6(9) . . . . ?
C13 C14 C15 C16 178.4(6) . . . . ?
F6 F5 C16 F4 110.4(12) . . . . ?
F6 F5 C16 C15 -114.5(11) . . . . ?
F5 F6 C16 F4 -108.3(12) . . . . ?
F5 F6 C16 C15 115.9(13) . . . . ?
O4 C15 C16 F5 88.4(12) . . . . ?
C14 C15 C16 F5 -93.4(12) . . . . ?
O4 C15 C16 F4 -140.6(11) . . . . ?
C14 C15 C16 F4 37.6(14) . . . . ?
O4 C15 C16 F6 -8.1(13) . . . . ?
C14 C15 C16 F6 170.0(9) . . . . ?
O4 C15 C16 F4' -51.6(12) . . . . ?
C14 C15 C16 F4' 126.6(10) . . . . ?
O4 C15 C16 F5' 170.1(8) . . . . ?
C14 C15 C16 F5' -11.7(12) . . . . ?
O4 C15 C16 F6' 69.4(8) . . . . ?
C14 C15 C16 F6' -112.4(7) . . . . ?
Tb1 O5 C18 C19 7.5(9) . . . . ?
Tb1 O5 C18 C17 -171.4(6) . . . . ?
F8 C17 C18 O5 -7.7(18) . . . . ?
F7' C17 C18 O5 164.9(13) . . . . ?
F7 C17 C18 O5 -139.3(12) . . . . ?
F8' C17 C18 O5 40.4(14) . . . . ?
F9' C17 C18 O5 -73.8(11) . . . . ?
F9 C17 C18 O5 110.0(10) . . . . ?
F8 C17 C18 C19 173.3(14) . . . . ?
F7' C17 C18 C19 -14.1(17) . . . . ?
F7 C17 C18 C19 41.7(16) . . . . ?
F8' C17 C18 C19 -138.5(10) . . . . ?
F9' C17 C18 C19 107.3(11) . . . . ?
F9 C17 C18 C19 -69.0(12) . . . . ?
O5 C18 C19 C20 5.0(10) . . . . ?
C17 C18 C19 C20 -176.2(7) . . . . ?
Tb1 O6 C20 C19 -17.5(8) . . . . ?
Tb1 O6 C20 C21 162.8(5) . . . . ?
C18 C19 C20 O6 -0.2(9) . . . . ?
C18 C19 C20 C21 179.5(6) . . . . ?
O6 C20 C21 F12' -121.8(16) . . . . ?
C19 C20 C21 F12' 58.6(17) . . . . ?
O6 C20 C21 F11 58.4(14) . . . . ?
C19 C20 C21 F11 -121.3(13) . . . . ?
O6 C20 C21 F11' 10.9(16) . . . . ?
C19 C20 C21 F11' -168.8(13) . . . . ?
O6 C20 C21 F10 -167.0(8) . . . . ?
C19 C20 C21 F10 13.3(11) . . . . ?
O6 C20 C21 F12 -62.5(11) . . . . ?
C19 C20 C21 F12 117.8(9) . . . . ?
O6 C20 C21 F10' 118.2(9) . . . . ?
C19 C20 C21 F10' -61.5(11) . . . . ?
Tb1 O7 C23 C24 11.2(6) . . . . ?
Tb1 O7 C23 C22 -168.2(3) . . . . ?
F15 C22 C23 O7 164.9(5) . . . . ?
F13 C22 C23 O7 37.9(6) . . . . ?
F14 C22 C23 O7 -72.7(6) . . . . ?
F15 C22 C23 C24 -14.6(7) . . . . ?
F13 C22 C23 C24 -141.6(5) . . . . ?
F14 C22 C23 C24 107.8(5) . . . . ?
O7 C23 C24 C25 0.2(6) . . . . ?
C22 C23 C24 C25 179.6(4) . . . . ?
Tb1 O8 C25 C24 -4.9(6) . . . . ?
Tb1 O8 C25 C26 175.3(3) . . . . ?
C23 C24 C25 O8 -3.2(6) . . . . ?
C23 C24 C25 C26 176.6(4) . . . . ?
O8 C25 C26 F18 58.6(5) . . . . ?
C24 C25 C26 F18 -121.3(4) . . . . ?
O8 C25 C26 F16 -59.7(5) . . . . ?
C24 C25 C26 F16 120.5(4) . . . . ?
O8 C25 C26 F17 -179.8(4) . . . . ?
C24 C25 C26 F17 0.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H2 O2 0.93 2.52 3.081(5) 118.9 2_656
C4 H3 O2 0.93 2.57 3.088(6) 115.3 2_656

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.068




###END
####################################################################### 
# 
# 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_1538979
_database_code_depnum_ccdc_archive 'CCDC 1538979'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)(Tb)2(hfac)6(H2O)2]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.50 H33 F36 N4 O16 Tb2'
_chemical_formula_weight         1881.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.622(3)
_cell_length_b                   24.365(3)
_cell_length_c                   23.015(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.3960(10)
_cell_angle_gamma                90
_cell_volume                     13079(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5516
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.79
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_F_000             7280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.311
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            57842
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.209
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15039
_reflns_number_gt                9263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15039
_refine_ls_number_parameters     950
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C19 C 0.0279(5) 0.3889(5) 0.0541(7) 0.081(3) Uani 1 1 d . . . . .
H19 H -0.0060 0.4086 0.0286 0.097 Uiso 1 1 calc R U . . .
Tb1 Tb 0.16277(2) 0.30389(2) 0.14808(2) 0.04797(15) Uani 1 1 d . . . . .
Tb2 Tb 0.18885(2) 0.01078(2) 0.27102(2) 0.04586(15) Uani 1 1 d . . . . .
F1 F 0.1235(10) 0.2574(12) 0.3433(14) 0.159(7) Uani 0.5 1 d D U P A 1
F2 F 0.2198(12) 0.2761(12) 0.4207(11) 0.179(8) Uani 0.5 1 d D U P A 1
F3 F 0.1875(12) 0.2075(7) 0.3461(13) 0.128(6) Uani 0.5 1 d D U P A 1
F16 F 0.1753(8) 0.3631(9) -0.0749(8) 0.120(5) Uani 0.5 1 d D U P B 1
F17 F 0.2463(10) 0.3013(11) -0.0229(14) 0.158(6) Uani 0.5 1 d D U P B 1
F18 F 0.2405(9) 0.3751(9) 0.0207(9) 0.134(5) Uani 0.5 1 d D U P B 1
F3' F 0.1515(13) 0.2126(9) 0.3214(14) 0.154(7) Uani 0.5 1 d D U P A 2
F1' F 0.1517(11) 0.2760(9) 0.3871(12) 0.129(6) Uani 0.5 1 d D U P A 2
F2' F 0.2345(10) 0.2505(11) 0.4078(12) 0.162(7) Uani 0.5 1 d D U P A 2
F16' F 0.2030(11) 0.3814(9) -0.0279(15) 0.167(7) Uani 0.5 1 d D U P B 2
F17' F 0.2641(7) 0.3139(10) 0.0211(9) 0.123(4) Uani 0.5 1 d D U P B 2
F18' F 0.1999(9) 0.2950(9) -0.0736(8) 0.125(4) Uani 0.5 1 d D U P B 2
F4 F 0.1144(4) 0.4548(4) 0.3013(5) 0.122(3) Uani 1 1 d . . . . .
F5 F 0.1015(6) 0.4719(4) 0.2042(5) 0.156(4) Uani 1 1 d . . . . .
F6 F 0.1807(5) 0.4841(4) 0.2908(6) 0.136(4) Uani 1 1 d . . . . .
F7 F -0.0639(4) 0.3651(7) 0.0662(9) 0.227(7) Uani 1 1 d . U . . .
F8 F -0.0087(6) 0.3445(11) 0.1630(9) 0.241(8) Uani 1 1 d . U . . .
F9 F -0.0349(7) 0.2904(7) 0.0986(15) 0.268(10) Uani 1 1 d . U . . .
F10 F 0.0876(6) 0.4911(4) 0.0274(7) 0.159(4) Uani 1 1 d . . . . .
F11 F 0.0090(4) 0.4598(4) -0.0487(5) 0.145(4) Uani 1 1 d . . . . .
F12 F 0.0836(5) 0.4332(5) -0.0418(6) 0.155(4) Uani 1 1 d . . . . .
F13 F 0.0170(6) 0.2338(7) -0.1320(6) 0.213(7) Uani 1 1 d . . . . .
F14 F -0.0134(4) 0.2786(9) -0.0832(10) 0.248(10) Uani 1 1 d . . . . .
F15 F 0.0135(9) 0.2037(10) -0.0556(8) 0.297(14) Uani 1 1 d . . . . .
F19 F 0.0844(5) 0.1011(7) 0.4033(6) 0.214(5) Uani 1 1 d . U . . .
F20 F 0.0381(5) 0.0559(7) 0.3225(7) 0.193(5) Uani 1 1 d . U . . .
F21 F 0.0641(5) 0.1294(5) 0.3048(7) 0.161(4) Uani 1 1 d . U . . .
F22 F 0.2803(6) 0.0607(9) 0.5537(5) 0.268(11) Uani 1 1 d . . . . .
F23 F 0.3258(6) 0.0637(9) 0.5136(7) 0.238(10) Uani 1 1 d . . . . .
F24 F 0.3104(7) -0.0057(6) 0.5346(6) 0.222(8) Uani 1 1 d . . . . .
F25 F -0.0084(4) 0.0077(4) 0.0736(5) 0.123(3) Uani 1 1 d . . . . .
F26 F -0.0374(4) -0.0633(7) 0.0916(6) 0.211(7) Uani 1 1 d . . . . .
F27 F 0.0157(5) -0.0663(5) 0.0527(5) 0.165(5) Uani 1 1 d . . . . .
F28 F 0.0649(4) -0.1707(5) 0.2875(6) 0.195(7) Uani 1 1 d . . . . .
F29 F 0.1172(7) -0.1206(4) 0.3741(7) 0.178(6) Uani 1 1 d . . . . .
F30 F 0.1543(4) -0.1743(3) 0.3394(5) 0.108(3) Uani 1 1 d . . . . .
F31 F 0.1496(8) 0.0923(6) 0.0646(6) 0.211(5) Uani 1 1 d . U . . .
F32 F 0.1585(6) 0.0569(4) 0.0117(4) 0.170(4) Uani 1 1 d . U . . .
F33 F 0.2012(8) 0.1165(5) 0.0964(5) 0.204(5) Uani 1 1 d . U . . .
F34 F 0.1440(8) -0.1280(4) 0.0462(5) 0.228(9) Uani 1 1 d . . . . .
F35 F 0.1202(5) -0.1480(4) 0.1136(7) 0.168(5) Uani 1 1 d . . . . .
F36 F 0.2030(4) -0.1604(4) 0.1433(6) 0.142(4) Uani 1 1 d . . . . .
O1 O 0.2290(2) 0.2304(3) 0.1742(3) 0.0540(15) Uani 1 1 d . . . . .
O2 O 0.2545(3) 0.3482(3) 0.1999(4) 0.0621(17) Uani 1 1 d . . . . .
H2A H 0.2843 0.3213 0.2230 0.075 Uiso 1 1 d R U . . .
H2B H 0.2577 0.3659 0.1649 0.075 Uiso 1 1 d R U . . .
O3 O 0.1866(3) 0.2803(3) 0.2609(4) 0.0657(18) Uani 1 1 d . . . . .
O4 O 0.1702(3) 0.3873(3) 0.2160(3) 0.0567(15) Uani 1 1 d . . . . .
O5 O 0.0729(3) 0.3181(3) 0.1347(4) 0.0615(17) Uani 1 1 d . . . . .
O6 O 0.1204(3) 0.3813(3) 0.0756(3) 0.0600(16) Uani 1 1 d . . . . .
O7 O 0.0953(3) 0.2654(3) 0.0420(4) 0.0619(17) Uani 1 1 d . . . . .
O8 O 0.1970(3) 0.3097(3) 0.0710(4) 0.0615(17) Uani 1 1 d . . . . .
O9 O 0.2426(3) 0.0928(2) 0.3200(3) 0.0553(15) Uani 1 1 d . . . . .
O10 O 0.2851(3) -0.0258(3) 0.3265(3) 0.0625(17) Uani 1 1 d . . . . .
H10A H 0.2971 -0.0385 0.3718 0.075 Uiso 1 1 d R U . . .
H10B H 0.2855 -0.0559 0.2998 0.075 Uiso 1 1 d R U . . .
O11 O 0.1289(3) 0.0434(3) 0.3069(3) 0.0622(17) Uani 1 1 d . . . . .
O12 O 0.2425(3) 0.0111(3) 0.3969(3) 0.0552(15) Uani 1 1 d . . . . .
O13 O 0.0965(3) -0.0099(3) 0.1781(3) 0.0582(16) Uani 1 1 d . . . . .
O14 O 0.1603(3) -0.0713(3) 0.3005(3) 0.0584(16) Uani 1 1 d . . . . .
O15 O 0.2013(2) 0.0436(3) 0.1817(3) 0.0518(14) Uani 1 1 d . . . . .
O16 O 0.1930(3) -0.0672(3) 0.2015(3) 0.0574(15) Uani 1 1 d . . . . .
N1 N 0.2495(3) 0.1945(3) 0.2232(4) 0.0482(17) Uani 1 1 d . . . . .
N2 N 0.2542(3) 0.1314(3) 0.2917(4) 0.0469(16) Uani 1 1 d . . . . .
N3 N 0.1251(3) 0.1998(3) 0.1584(4) 0.0516(18) Uani 1 1 d . . . . .
N4 N 0.1324(3) 0.1118(3) 0.2068(4) 0.0525(18) Uani 1 1 d . . . . .
C1 C 0.2184(3) 0.1609(3) 0.2382(4) 0.0434(18) Uani 1 1 d . . . . .
C2 C 0.1532(4) 0.1574(4) 0.1973(5) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.0688(4) 0.1949(4) 0.1241(7) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.0462 0.2226 0.0939 0.092 Uiso 1 1 calc R U . . .
C4 C 0.0426(4) 0.1502(4) 0.1318(7) 0.075(3) Uani 1 1 d . . . . .
H1 H 0.0029 0.1477 0.1081 0.090 Uiso 1 1 calc R U . . .
C5 C 0.0765(4) 0.1093(4) 0.1751(5) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.0596 0.0792 0.1823 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3118(4) 0.1820(4) 0.2658(5) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.3239(5) 0.1423(7) 0.2233(8) 0.102(5) Uani 1 1 d . . . . .
H30A H 0.3068 0.1073 0.2206 0.153 Uiso 1 1 calc R U . . .
H30B H 0.3646 0.1379 0.2450 0.153 Uiso 1 1 calc R U . . .
H30C H 0.3080 0.1568 0.1779 0.153 Uiso 1 1 calc R U . . .
C8 C 0.3475(5) 0.2331(6) 0.2846(8) 0.113(6) Uani 1 1 d . . . . .
H42A H 0.3424 0.2495 0.2437 0.169 Uiso 1 1 calc R U . . .
H42B H 0.3872 0.2240 0.3156 0.169 Uiso 1 1 calc R U . . .
H42C H 0.3357 0.2587 0.3065 0.169 Uiso 1 1 calc R U . . .
C9 C 0.3156(4) 0.1521(4) 0.3266(5) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.3575(5) 0.1068(6) 0.3606(7) 0.093(4) Uani 1 1 d . . . . .
H31A H 0.3555 0.0928 0.3982 0.140 Uiso 1 1 calc R U . . .
H31B H 0.3955 0.1204 0.3776 0.140 Uiso 1 1 calc R U . . .
H31C H 0.3487 0.0780 0.3280 0.140 Uiso 1 1 calc R U . . .
C11 C 0.3234(6) 0.1929(5) 0.3833(6) 0.092(4) Uani 1 1 d . . . . .
H27A H 0.3011 0.2253 0.3619 0.138 Uiso 1 1 calc R U . . .
H27B H 0.3631 0.2026 0.4123 0.138 Uiso 1 1 calc R U . . .
H27C H 0.3107 0.1758 0.4104 0.138 Uiso 1 1 calc R U . . .
C13 C 0.0857(5) 0.2646(5) -0.0173(6) 0.071(3) Uani 1 1 d . . . . .
C16 C 0.1748(5) 0.3054(5) 0.0094(6) 0.072(3) Uani 1 1 d . . . . .
C17 C -0.0194(10) 0.3377(13) 0.1054(16) 0.164(7) Uani 1 1 d . U . . .
C18 C 0.0317(4) 0.3479(5) 0.0995(6) 0.069(3) Uani 1 1 d . . . . .
C20 C 0.0720(4) 0.4007(4) 0.0462(5) 0.063(3) Uani 1 1 d . . . . .
C21 C 0.0620(6) 0.4457(6) -0.0058(8) 0.091(4) Uani 1 1 d . . . . .
C22 C 0.1775(8) 0.2600(7) 0.3550(9) 0.142(5) Uani 1 1 d D U . . .
C23 C 0.1700(5) 0.2985(5) 0.2983(6) 0.070(3) Uani 1 1 d . . . . .
C24 C 0.1206(5) 0.2830(6) -0.0381(6) 0.087(4) Uani 1 1 d . . . . .
H24 H 0.1085 0.2808 -0.0843 0.104 Uiso 1 1 calc R U . . .
C12 C 0.1502(6) 0.3514(5) 0.2952(6) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.1338 0.3593 0.3205 0.099 Uiso 1 1 calc R U . . .
C25 C 0.1535(4) 0.3933(5) 0.2562(5) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.1376(6) 0.4508(6) 0.2655(7) 0.081(3) Uani 1 1 d . . . . .
C27 C 0.0852(8) 0.0890(12) 0.3536(11) 0.155(5) Uani 1 1 d . U . . .
C28 C 0.1358(5) 0.0634(5) 0.3589(6) 0.074(3) Uani 1 1 d . . . . .
C29 C 0.1874(5) 0.0636(6) 0.4264(6) 0.085(4) Uani 1 1 d . . . . .
H29 H 0.1880 0.0819 0.4622 0.102 Uiso 1 1 calc R U . . .
C30 C 0.2355(4) 0.0369(5) 0.4382(5) 0.062(3) Uani 1 1 d . . . . .
C31 C 0.2870(6) 0.0396(8) 0.5094(7) 0.092(4) Uani 1 1 d . . . . .
C32 C 0.0063(6) -0.0416(6) 0.0966(6) 0.088(4) Uani 1 1 d . . . . .
C33 C 0.2068(6) 0.3287(7) -0.0190(7) 0.129(4) Uani 1 1 d D U . . .
C14 C 0.0609(4) -0.0444(5) 0.1679(5) 0.067(3) Uani 1 1 d . . . . .
C34 C 0.0642(4) -0.0857(5) 0.2106(6) 0.074(3) Uani 1 1 d . . . . .
H34 H 0.0325 -0.1082 0.1959 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1119(4) -0.0948(4) 0.2730(5) 0.056(2) Uani 1 1 d . . . . .
C36 C 0.1122(5) -0.1403(5) 0.3191(6) 0.071(3) Uani 1 1 d . . . . .
C37 C 0.2297(14) 0.0726(10) 0.0841(10) 0.185(6) Uani 1 1 d . U . . .
C38 C 0.1835(4) 0.0291(5) 0.1225(5) 0.057(2) Uani 1 1 d . . . . .
C39 C 0.0274(8) 0.2439(9) -0.0725(9) 0.112(5) Uani 1 1 d . . . . .
C15 C 0.1662(5) -0.0245(5) 0.0967(5) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.1476 -0.0304 0.0496 0.089 Uiso 1 1 calc R U . . .
C40 C 0.1761(5) -0.0684(4) 0.1395(5) 0.063(2) Uani 1 1 d . . . . .
C41 C 0.1612(9) -0.1261(5) 0.1077(7) 0.100(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C19 C20 1.355(15) . ?
C19 C18 1.409(17) . ?
C19 H19 0.9300 . ?
Tb1 O7 2.332(7) . ?
Tb1 O5 2.358(6) . ?
Tb1 O6 2.369(6) . ?
Tb1 O3 2.383(7) . ?
Tb1 O1 2.396(6) . ?
Tb1 O2 2.401(6) . ?
Tb1 O8 2.421(7) . ?
Tb1 O4 2.505(7) . ?
Tb1 N3 2.800(7) . ?
Tb2 O13 2.342(6) . ?
Tb2 O11 2.349(6) . ?
Tb2 O14 2.378(6) . ?
Tb2 O9 2.383(6) . ?
Tb2 O15 2.397(6) . ?
Tb2 O10 2.420(6) . ?
Tb2 O12 2.446(6) . ?
Tb2 O16 2.525(6) . ?
Tb2 N4 2.864(7) . ?
F1 C22 1.367(17) . ?
F2 C22 1.383(18) . ?
F3 C22 1.347(17) . ?
F16 C33 1.382(16) . ?
F17 C33 1.322(17) . ?
F18 C33 1.437(17) . ?
F3' C22 1.361(18) . ?
F1' C22 1.329(16) . ?
F2' C22 1.400(18) . ?
F16' C33 1.293(17) . ?
F17' C33 1.387(16) . ?
F18' C33 1.426(16) . ?
F4 C26 1.289(14) . ?
F5 C26 1.319(15) . ?
F6 C26 1.294(15) . ?
F7 C17 1.26(2) . ?
F8 C17 1.21(3) . ?
F9 C17 1.21(3) . ?
F10 C21 1.314(17) . ?
F11 C21 1.300(15) . ?
F12 C21 1.290(17) . ?
F13 C39 1.265(19) . ?
F14 C39 1.32(2) . ?
F15 C39 1.19(2) . ?
F19 C27 1.191(19) . ?
F20 C27 1.36(3) . ?
F21 C27 1.37(2) . ?
F22 C31 1.243(16) . ?
F23 C31 1.179(18) . ?
F24 C31 1.253(18) . ?
F25 C32 1.288(16) . ?
F26 C32 1.265(16) . ?
F27 C32 1.318(17) . ?
F28 C36 1.328(14) . ?
F29 C36 1.289(15) . ?
F30 C36 1.295(13) . ?
F31 F33 1.340(19) . ?
F31 F32 1.614(18) . ?
F32 C37 1.81(3) . ?
F33 C37 1.44(3) . ?
F34 C41 1.229(15) . ?
F35 C41 1.323(19) . ?
F36 C41 1.299(18) . ?
O1 N1 1.292(9) . ?
O2 H2A 0.9600 . ?
O2 H2B 0.9600 . ?
O3 C23 1.252(12) . ?
O4 C25 1.244(11) . ?
O5 C18 1.221(11) . ?
O6 C20 1.224(11) . ?
O7 C13 1.243(13) . ?
O8 C16 1.210(12) . ?
O9 N2 1.280(9) . ?
O10 H10A 0.9600 . ?
O10 H10B 0.9600 . ?
O11 C28 1.210(12) . ?
O12 C30 1.240(12) . ?
O13 C14 1.218(12) . ?
O14 C35 1.268(11) . ?
O15 C38 1.227(10) . ?
O16 C40 1.241(11) . ?
N1 C1 1.359(10) . ?
N1 C6 1.487(11) . ?
N2 C1 1.305(10) . ?
N2 C9 1.520(11) . ?
N3 C2 1.316(11) . ?
N3 C3 1.318(12) . ?
N4 C5 1.310(11) . ?
N4 C2 1.320(11) . ?
C1 C2 1.523(12) . ?
C3 C4 1.370(14) . ?
C3 H21 0.9300 . ?
C4 C5 1.364(14) . ?
C4 H1 0.9300 . ?
C5 H2 0.9300 . ?
C6 C8 1.502(15) . ?
C6 C9 1.530(14) . ?
C6 C7 1.534(17) . ?
C7 H30A 0.9600 . ?
C7 H30B 0.9600 . ?
C7 H30C 0.9600 . ?
C8 H42A 0.9600 . ?
C8 H42B 0.9600 . ?
C8 H42C 0.9600 . ?
C9 C10 1.483(15) . ?
C9 C11 1.559(15) . ?
C10 H31A 0.9600 . ?
C10 H31B 0.9600 . ?
C10 H31C 0.9600 . ?
C11 H27A 0.9600 . ?
C11 H27B 0.9600 . ?
C11 H27C 0.9600 . ?
C13 C24 1.361(16) . ?
C13 C39 1.506(18) . ?
C16 C24 1.407(16) . ?
C16 C33 1.468(18) . ?
C17 C18 1.509(18) . ?
C20 C21 1.535(17) . ?
C22 C23 1.530(18) . ?
C23 C12 1.386(16) . ?
C24 H24 0.9300 . ?
C12 C25 1.393(16) . ?
C12 H12 0.9300 . ?
C25 C26 1.517(16) . ?
C27 C28 1.476(17) . ?
C28 C29 1.440(15) . ?
C29 C30 1.370(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.489(16) . ?
C32 C14 1.523(15) . ?
C14 C34 1.374(15) . ?
C34 C35 1.349(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.532(14) . ?
C38 C15 1.406(15) . ?
C15 C40 1.378(15) . ?
C15 H15 0.9300 . ?
C40 C41 1.537(16) . ?

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
C20 C19 C18 122.4(10) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
O7 Tb1 O5 74.2(2) . . ?
O7 Tb1 O6 76.5(2) . . ?
O5 Tb1 O6 72.7(2) . . ?
O7 Tb1 O3 130.0(2) . . ?
O5 Tb1 O3 80.5(2) . . ?
O6 Tb1 O3 134.7(2) . . ?
O7 Tb1 O1 92.1(2) . . ?
O5 Tb1 O1 138.8(2) . . ?
O6 Tb1 O1 142.6(2) . . ?
O3 Tb1 O1 79.5(2) . . ?
O7 Tb1 O2 137.7(2) . . ?
O5 Tb1 O2 139.1(2) . . ?
O6 Tb1 O2 89.1(2) . . ?
O3 Tb1 O2 88.0(2) . . ?
O1 Tb1 O2 75.6(2) . . ?
O7 Tb1 O8 70.3(2) . . ?
O5 Tb1 O8 133.9(2) . . ?
O6 Tb1 O8 71.2(2) . . ?
O3 Tb1 O8 145.6(2) . . ?
O1 Tb1 O8 71.5(2) . . ?
O2 Tb1 O8 67.4(2) . . ?
O7 Tb1 O4 137.1(2) . . ?
O5 Tb1 O4 72.0(2) . . ?
O6 Tb1 O4 68.8(2) . . ?
O3 Tb1 O4 68.5(2) . . ?
O1 Tb1 O4 130.8(2) . . ?
O2 Tb1 O4 67.2(2) . . ?
O8 Tb1 O4 118.4(2) . . ?
O7 Tb1 N3 66.4(2) . . ?
O5 Tb1 N3 74.4(2) . . ?
O6 Tb1 N3 135.6(2) . . ?
O3 Tb1 N3 65.6(2) . . ?
O1 Tb1 N3 64.6(2) . . ?
O2 Tb1 N3 134.9(2) . . ?
O8 Tb1 N3 115.1(2) . . ?
O4 Tb1 N3 126.3(2) . . ?
O13 Tb2 O11 76.4(2) . . ?
O13 Tb2 O14 73.4(2) . . ?
O11 Tb2 O14 77.3(2) . . ?
O13 Tb2 O9 135.2(2) . . ?
O11 Tb2 O9 85.8(2) . . ?
O14 Tb2 O9 142.0(2) . . ?
O13 Tb2 O15 82.8(2) . . ?
O11 Tb2 O15 129.8(2) . . ?
O14 Tb2 O15 138.4(2) . . ?
O9 Tb2 O15 77.7(2) . . ?
O13 Tb2 O10 138.9(2) . . ?
O11 Tb2 O10 136.2(2) . . ?
O14 Tb2 O10 88.7(2) . . ?
O9 Tb2 O10 80.2(2) . . ?
O15 Tb2 O10 87.3(2) . . ?
O13 Tb2 O12 138.9(2) . . ?
O11 Tb2 O12 71.2(2) . . ?
O14 Tb2 O12 75.4(2) . . ?
O9 Tb2 O12 67.0(2) . . ?
O15 Tb2 O12 137.7(2) . . ?
O10 Tb2 O12 65.1(2) . . ?
O13 Tb2 O16 69.9(2) . . ?
O11 Tb2 O16 139.2(2) . . ?
O14 Tb2 O16 71.5(2) . . ?
O9 Tb2 O16 134.6(2) . . ?
O15 Tb2 O16 68.4(2) . . ?
O10 Tb2 O16 69.3(2) . . ?
O12 Tb2 O16 123.2(2) . . ?
O13 Tb2 N4 71.8(2) . . ?
O11 Tb2 N4 66.4(2) . . ?
O14 Tb2 N4 134.3(2) . . ?
O9 Tb2 N4 63.4(2) . . ?
O15 Tb2 N4 63.8(2) . . ?
O10 Tb2 N4 136.8(2) . . ?
O12 Tb2 N4 115.2(2) . . ?
O16 Tb2 N4 121.1(2) . . ?
F33 F31 F32 95.8(14) . . ?
F31 F32 C37 73.8(11) . . ?
F31 F33 C37 95.6(13) . . ?
N1 O1 Tb1 129.9(5) . . ?
Tb1 O2 H2A 109.4 . . ?
Tb1 O2 H2B 109.5 . . ?
H2A O2 H2B 109.5 . . ?
C23 O3 Tb1 132.3(7) . . ?
C25 O4 Tb1 128.4(7) . . ?
C18 O5 Tb1 135.8(7) . . ?
C20 O6 Tb1 132.8(6) . . ?
C13 O7 Tb1 137.5(7) . . ?
C16 O8 Tb1 134.5(7) . . ?
N2 O9 Tb2 129.6(5) . . ?
Tb2 O10 H10A 109.4 . . ?
Tb2 O10 H10B 109.2 . . ?
H10A O10 H10B 109.5 . . ?
C28 O11 Tb2 135.8(7) . . ?
C30 O12 Tb2 131.7(6) . . ?
C14 O13 Tb2 134.2(6) . . ?
C35 O14 Tb2 131.2(6) . . ?
C38 O15 Tb2 134.4(6) . . ?
C40 O16 Tb2 129.0(6) . . ?
O1 N1 C1 126.2(7) . . ?
O1 N1 C6 121.7(7) . . ?
C1 N1 C6 111.9(7) . . ?
O9 N2 C1 127.9(7) . . ?
O9 N2 C9 119.2(7) . . ?
C1 N2 C9 112.5(7) . . ?
C2 N3 C3 114.4(8) . . ?
C2 N3 Tb1 131.2(6) . . ?
C3 N3 Tb1 113.9(6) . . ?
C5 N4 C2 115.7(8) . . ?
C5 N4 Tb2 113.7(6) . . ?
C2 N4 Tb2 130.0(5) . . ?
N2 C1 N1 108.0(7) . . ?
N2 C1 C2 126.8(7) . . ?
N1 C1 C2 125.1(7) . . ?
N3 C2 N4 128.5(8) . . ?
N3 C2 C1 116.7(8) . . ?
N4 C2 C1 114.8(8) . . ?
N3 C3 C4 122.0(10) . . ?
N3 C3 H21 119.0 . . ?
C4 C3 H21 119.0 . . ?
C5 C4 C3 118.1(9) . . ?
C5 C4 H1 120.9 . . ?
C3 C4 H1 120.9 . . ?
N4 C5 C4 121.1(9) . . ?
N4 C5 H2 119.4 . . ?
C4 C5 H2 119.4 . . ?
N1 C6 C8 111.6(9) . . ?
N1 C6 C9 100.9(7) . . ?
C8 C6 C9 114.8(10) . . ?
N1 C6 C7 106.3(9) . . ?
C8 C6 C7 111.9(11) . . ?
C9 C6 C7 110.6(9) . . ?
C6 C7 H30A 109.5 . . ?
C6 C7 H30B 109.5 . . ?
H30A C7 H30B 109.5 . . ?
C6 C7 H30C 109.5 . . ?
H30A C7 H30C 109.5 . . ?
H30B C7 H30C 109.5 . . ?
C6 C8 H42A 109.5 . . ?
C6 C8 H42B 109.5 . . ?
H42A C8 H42B 109.5 . . ?
C6 C8 H42C 109.5 . . ?
H42A C8 H42C 109.5 . . ?
H42B C8 H42C 109.5 . . ?
C10 C9 N2 111.5(8) . . ?
C10 C9 C6 119.1(10) . . ?
N2 C9 C6 99.4(7) . . ?
C10 C9 C11 108.3(10) . . ?
N2 C9 C11 105.6(9) . . ?
C6 C9 C11 111.9(9) . . ?
C9 C10 H31A 109.5 . . ?
C9 C10 H31B 109.5 . . ?
H31A C10 H31B 109.5 . . ?
C9 C10 H31C 109.5 . . ?
H31A C10 H31C 109.5 . . ?
H31B C10 H31C 109.5 . . ?
C9 C11 H27A 109.5 . . ?
C9 C11 H27B 109.5 . . ?
H27A C11 H27B 109.5 . . ?
C9 C11 H27C 109.5 . . ?
H27A C11 H27C 109.5 . . ?
H27B C11 H27C 109.5 . . ?
O7 C13 C24 127.3(10) . . ?
O7 C13 C39 115.7(12) . . ?
C24 C13 C39 116.9(12) . . ?
O8 C16 C24 127.2(11) . . ?
O8 C16 C33 116.1(11) . . ?
C24 C16 C33 116.6(11) . . ?
F8 C17 F9 98(2) . . ?
F8 C17 F7 107(2) . . ?
F9 C17 F7 106(3) . . ?
F8 C17 C18 113(3) . . ?
F9 C17 C18 115(2) . . ?
F7 C17 C18 116.6(18) . . ?
O5 C18 C19 125.8(10) . . ?
O5 C18 C17 115.2(14) . . ?
C19 C18 C17 119.0(13) . . ?
O6 C20 C19 129.5(10) . . ?
O6 C20 C21 113.3(10) . . ?
C19 C20 C21 117.2(10) . . ?
F12 C21 F11 107.2(13) . . ?
F12 C21 F10 106.4(15) . . ?
F11 C21 F10 104.8(12) . . ?
F12 C21 C20 112.3(11) . . ?
F11 C21 C20 116.1(13) . . ?
F10 C21 C20 109.3(12) . . ?
F1' C22 F3' 107(2) . . ?
F3 C22 F1 103(2) . . ?
F3 C22 F2 108(2) . . ?
F1 C22 F2 115.0(19) . . ?
F1' C22 F2' 104.8(19) . . ?
F3' C22 F2' 111(2) . . ?
F1' C22 C23 115.3(14) . . ?
F3 C22 C23 113.4(14) . . ?
F3' C22 C23 104.3(15) . . ?
F1 C22 C23 103.1(16) . . ?
F2 C22 C23 114.0(18) . . ?
F2' C22 C23 114.6(16) . . ?
O3 C23 C12 125.0(11) . . ?
O3 C23 C22 115.9(11) . . ?
C12 C23 C22 118.9(11) . . ?
C13 C24 C16 120.9(11) . . ?
C13 C24 H24 119.6 . . ?
C16 C24 H24 119.6 . . ?
C23 C12 C25 123.7(10) . . ?
C23 C12 H12 118.2 . . ?
C25 C12 H12 118.2 . . ?
O4 C25 C12 124.7(10) . . ?
O4 C25 C26 117.7(10) . . ?
C12 C25 C26 117.6(10) . . ?
F4 C26 F6 108.6(12) . . ?
F4 C26 F5 107.8(11) . . ?
F6 C26 F5 102.9(13) . . ?
F4 C26 C25 116.1(12) . . ?
F6 C26 C25 112.0(10) . . ?
F5 C26 C25 108.6(10) . . ?
F19 C27 F20 98.6(17) . . ?
F19 C27 F21 113(2) . . ?
F20 C27 F21 97.3(15) . . ?
F19 C27 C28 121.9(17) . . ?
F20 C27 C28 112.9(19) . . ?
F21 C27 C28 109.8(15) . . ?
O11 C28 C29 127.5(10) . . ?
O11 C28 C27 116.7(12) . . ?
C29 C28 C27 115.7(11) . . ?
C30 C29 C28 120.5(10) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O12 C30 C29 128.5(9) . . ?
O12 C30 C31 114.6(9) . . ?
C29 C30 C31 116.8(10) . . ?
F23 C31 F22 104.8(19) . . ?
F23 C31 F24 100.5(17) . . ?
F22 C31 F24 104.6(16) . . ?
F23 C31 C30 113.7(13) . . ?
F22 C31 C30 116.5(12) . . ?
F24 C31 C30 115.0(15) . . ?
F26 C32 F25 106.1(14) . . ?
F26 C32 F27 108.1(14) . . ?
F25 C32 F27 104.9(12) . . ?
F26 C32 C14 115.2(12) . . ?
F25 C32 C14 113.3(11) . . ?
F27 C32 C14 108.5(12) . . ?
F17 C33 F16 112.0(17) . . ?
F16' C33 F17' 109.3(19) . . ?
F16' C33 F18' 118.1(19) . . ?
F17' C33 F18' 90.1(14) . . ?
F17 C33 F18 99.5(18) . . ?
F16 C33 F18 89.1(15) . . ?
F16' C33 C16 116.0(18) . . ?
F17 C33 C16 123.3(17) . . ?
F16 C33 C16 114.9(12) . . ?
F17' C33 C16 110.2(13) . . ?
F18' C33 C16 109.9(13) . . ?
F18 C33 C16 111.1(12) . . ?
O13 C14 C34 129.0(10) . . ?
O13 C14 C32 114.2(10) . . ?
C34 C14 C32 116.8(10) . . ?
C35 C34 C14 122.3(10) . . ?
C35 C34 H34 118.8 . . ?
C14 C34 H34 118.8 . . ?
O14 C35 C34 128.6(9) . . ?
O14 C35 C36 111.6(9) . . ?
C34 C35 C36 119.7(9) . . ?
F29 C36 F30 106.2(11) . . ?
F29 C36 F28 107.6(12) . . ?
F30 C36 F28 105.7(11) . . ?
F29 C36 C35 111.7(10) . . ?
F30 C36 C35 112.5(9) . . ?
F28 C36 C35 112.7(10) . . ?
F33 C37 F32 84.3(18) . . ?
O15 C38 C15 125.4(10) . . ?
F15 C39 F13 105.5(18) . . ?
F15 C39 F14 101(2) . . ?
F13 C39 F14 104.3(19) . . ?
F15 C39 C13 112.7(18) . . ?
F13 C39 C13 119.9(16) . . ?
F14 C39 C13 111.4(14) . . ?
C40 C15 C38 121.7(10) . . ?
C40 C15 H15 119.1 . . ?
C38 C15 H15 119.1 . . ?
O16 C40 C15 127.7(10) . . ?
O16 C40 C41 114.1(10) . . ?
C15 C40 C41 118.0(9) . . ?
F34 C41 F36 111.5(16) . . ?
F34 C41 F35 106.2(16) . . ?
F36 C41 F35 101.2(12) . . ?
F34 C41 C40 115.1(11) . . ?
F36 C41 C40 111.6(13) . . ?
F35 C41 C40 110.3(13) . . ?

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
F33 F31 F32 C37 22.9(10) . . . . ?
F32 F31 F33 C37 -28.1(11) . . . . ?
Tb1 O1 N1 C1 53.8(11) . . . . ?
Tb1 O1 N1 C6 -132.5(7) . . . . ?
Tb2 O9 N2 C1 55.8(11) . . . . ?
Tb2 O9 N2 C9 -132.4(7) . . . . ?
O9 N2 C1 N1 -176.1(8) . . . . ?
C9 N2 C1 N1 11.7(10) . . . . ?
O9 N2 C1 C2 1.6(14) . . . . ?
C9 N2 C1 C2 -170.6(8) . . . . ?
O1 N1 C1 N2 -178.9(8) . . . . ?
C6 N1 C1 N2 6.9(10) . . . . ?
O1 N1 C1 C2 3.3(14) . . . . ?
C6 N1 C1 C2 -170.8(8) . . . . ?
C3 N3 C2 N4 -1.1(15) . . . . ?
Tb1 N3 C2 N4 170.0(7) . . . . ?
C3 N3 C2 C1 -179.9(9) . . . . ?
Tb1 N3 C2 C1 -8.7(12) . . . . ?
C5 N4 C2 N3 -2.5(15) . . . . ?
Tb2 N4 C2 N3 168.1(7) . . . . ?
C5 N4 C2 C1 176.3(8) . . . . ?
Tb2 N4 C2 C1 -13.1(11) . . . . ?
N2 C1 C2 N3 161.6(9) . . . . ?
N1 C1 C2 N3 -21.1(13) . . . . ?
N2 C1 C2 N4 -17.4(13) . . . . ?
N1 C1 C2 N4 160.0(8) . . . . ?
C2 N3 C3 C4 3.1(18) . . . . ?
Tb1 N3 C3 C4 -169.6(10) . . . . ?
N3 C3 C4 C5 -2(2) . . . . ?
C2 N4 C5 C4 4.1(16) . . . . ?
Tb2 N4 C5 C4 -168.1(9) . . . . ?
C3 C4 C5 N4 -2.2(19) . . . . ?
O1 N1 C6 C8 41.7(14) . . . . ?
C1 N1 C6 C8 -143.8(10) . . . . ?
O1 N1 C6 C9 164.0(8) . . . . ?
C1 N1 C6 C9 -21.5(10) . . . . ?
O1 N1 C6 C7 -80.5(11) . . . . ?
C1 N1 C6 C7 93.9(10) . . . . ?
O9 N2 C9 C10 36.3(13) . . . . ?
C1 N2 C9 C10 -150.7(10) . . . . ?
O9 N2 C9 C6 162.9(8) . . . . ?
C1 N2 C9 C6 -24.1(10) . . . . ?
O9 N2 C9 C11 -81.1(10) . . . . ?
C1 N2 C9 C11 91.9(10) . . . . ?
N1 C6 C9 C10 145.9(9) . . . . ?
C8 C6 C9 C10 -94.0(13) . . . . ?
C7 C6 C9 C10 33.8(13) . . . . ?
N1 C6 C9 N2 24.8(9) . . . . ?
C8 C6 C9 N2 144.9(9) . . . . ?
C7 C6 C9 N2 -87.4(9) . . . . ?
N1 C6 C9 C11 -86.4(10) . . . . ?
C8 C6 C9 C11 33.7(13) . . . . ?
C7 C6 C9 C11 161.4(9) . . . . ?
Tb1 O7 C13 C24 10(2) . . . . ?
Tb1 O7 C13 C39 -166.1(11) . . . . ?
Tb1 O8 C16 C24 -15.2(19) . . . . ?
Tb1 O8 C16 C33 161.3(9) . . . . ?
Tb1 O5 C18 C19 -3.9(19) . . . . ?
Tb1 O5 C18 C17 174.6(16) . . . . ?
C20 C19 C18 O5 -2(2) . . . . ?
C20 C19 C18 C17 179.6(19) . . . . ?
F8 C17 C18 O5 61(3) . . . . ?
F9 C17 C18 O5 -50(4) . . . . ?
F7 C17 C18 O5 -175(2) . . . . ?
F8 C17 C18 C19 -120(2) . . . . ?
F9 C17 C18 C19 128(3) . . . . ?
F7 C17 C18 C19 3(4) . . . . ?
Tb1 O6 C20 C19 11.7(18) . . . . ?
Tb1 O6 C20 C21 -169.6(8) . . . . ?
C18 C19 C20 O6 -2(2) . . . . ?
C18 C19 C20 C21 179.0(12) . . . . ?
O6 C20 C21 F12 42.2(17) . . . . ?
C19 C20 C21 F12 -138.9(14) . . . . ?
O6 C20 C21 F11 166.0(12) . . . . ?
C19 C20 C21 F11 -15.1(19) . . . . ?
O6 C20 C21 F10 -75.7(15) . . . . ?
C19 C20 C21 F10 103.2(15) . . . . ?
Tb1 O3 C23 C12 -27.2(18) . . . . ?
Tb1 O3 C23 C22 158.0(10) . . . . ?
F1' C22 C23 O3 -169.7(18) . . . . ?
F3 C22 C23 O3 -16(2) . . . . ?
F3' C22 C23 O3 -53(2) . . . . ?
F1 C22 C23 O3 -125.6(17) . . . . ?
F2 C22 C23 O3 109.0(19) . . . . ?
F2' C22 C23 O3 69(2) . . . . ?
F1' C22 C23 C12 15(3) . . . . ?
F3 C22 C23 C12 169.4(18) . . . . ?
F3' C22 C23 C12 131.9(18) . . . . ?
F1 C22 C23 C12 59(2) . . . . ?
F2 C22 C23 C12 -66(2) . . . . ?
F2' C22 C23 C12 -106.6(19) . . . . ?
O7 C13 C24 C16 1(2) . . . . ?
C39 C13 C24 C16 177.0(14) . . . . ?
O8 C16 C24 C13 2(2) . . . . ?
C33 C16 C24 C13 -174.4(13) . . . . ?
O3 C23 C12 C25 -9(2) . . . . ?
C22 C23 C12 C25 165.5(13) . . . . ?
Tb1 O4 C25 C12 29.9(15) . . . . ?
Tb1 O4 C25 C26 -152.4(7) . . . . ?
C23 C12 C25 O4 6(2) . . . . ?
C23 C12 C25 C26 -171.8(12) . . . . ?
O4 C25 C26 F4 172.5(10) . . . . ?
C12 C25 C26 F4 -9.6(17) . . . . ?
O4 C25 C26 F6 -62.0(15) . . . . ?
C12 C25 C26 F6 115.9(13) . . . . ?
O4 C25 C26 F5 50.9(15) . . . . ?
C12 C25 C26 F5 -131.2(13) . . . . ?
Tb2 O11 C28 C29 -15(2) . . . . ?
Tb2 O11 C28 C27 167.3(14) . . . . ?
F19 C27 C28 O11 166(2) . . . . ?
F20 C27 C28 O11 49(2) . . . . ?
F21 C27 C28 O11 -58(2) . . . . ?
F19 C27 C28 C29 -11(3) . . . . ?
F20 C27 C28 C29 -128.3(16) . . . . ?
F21 C27 C28 C29 124.3(16) . . . . ?
O11 C28 C29 C30 -3(2) . . . . ?
C27 C28 C29 C30 174.5(16) . . . . ?
Tb2 O12 C30 C29 17.8(18) . . . . ?
Tb2 O12 C30 C31 -161.0(9) . . . . ?
C28 C29 C30 O12 1(2) . . . . ?
C28 C29 C30 C31 179.5(13) . . . . ?
O12 C30 C31 F23 64(2) . . . . ?
C29 C30 C31 F23 -114.6(19) . . . . ?
O12 C30 C31 F22 -173.6(17) . . . . ?
C29 C30 C31 F22 7(2) . . . . ?
O12 C30 C31 F24 -51(2) . . . . ?
C29 C30 C31 F24 130.3(17) . . . . ?
O8 C16 C33 F16' -79(2) . . . . ?
C24 C16 C33 F16' 97(2) . . . . ?
O8 C16 C33 F17 87(2) . . . . ?
C24 C16 C33 F17 -96(2) . . . . ?
O8 C16 C33 F16 -129.9(15) . . . . ?
C24 C16 C33 F16 47(2) . . . . ?
O8 C16 C33 F17' 45.4(19) . . . . ?
C24 C16 C33 F17' -137.7(15) . . . . ?
O8 C16 C33 F18' 143.2(14) . . . . ?
C24 C16 C33 F18' -39.9(18) . . . . ?
O8 C16 C33 F18 -30.5(19) . . . . ?
C24 C16 C33 F18 146.3(15) . . . . ?
Tb2 O13 C14 C34 -1.1(19) . . . . ?
Tb2 O13 C14 C32 -178.8(8) . . . . ?
F26 C32 C14 O13 -157.9(14) . . . . ?
F25 C32 C14 O13 -35.3(17) . . . . ?
F27 C32 C14 O13 80.8(15) . . . . ?
F26 C32 C14 C34 24(2) . . . . ?
F25 C32 C14 C34 146.7(13) . . . . ?
F27 C32 C14 C34 -97.2(14) . . . . ?
O13 C14 C34 C35 -2(2) . . . . ?
C32 C14 C34 C35 175.2(12) . . . . ?
Tb2 O14 C35 C34 14.4(16) . . . . ?
Tb2 O14 C35 C36 -168.1(7) . . . . ?
C14 C34 C35 O14 -4.8(19) . . . . ?
C14 C34 C35 C36 177.9(11) . . . . ?
O14 C35 C36 F29 68.0(13) . . . . ?
C34 C35 C36 F29 -114.2(14) . . . . ?
O14 C35 C36 F30 -51.4(13) . . . . ?
C34 C35 C36 F30 126.4(12) . . . . ?
O14 C35 C36 F28 -170.8(12) . . . . ?
C34 C35 C36 F28 7.0(17) . . . . ?
F31 F33 C37 F32 24.8(10) . . . . ?
F31 F32 C37 F33 -21.2(9) . . . . ?
Tb2 O15 C38 C15 -25.4(16) . . . . ?
O7 C13 C39 F15 -44(3) . . . . ?
C24 C13 C39 F15 139(2) . . . . ?
O7 C13 C39 F13 -169.3(18) . . . . ?
C24 C13 C39 F13 14(3) . . . . ?
O7 C13 C39 F14 69(2) . . . . ?
C24 C13 C39 F14 -108(2) . . . . ?
O15 C38 C15 C40 -10.2(18) . . . . ?
Tb2 O16 C40 C15 20.9(17) . . . . ?
Tb2 O16 C40 C41 -154.8(10) . . . . ?
C38 C15 C40 O16 11(2) . . . . ?
C38 C15 C40 C41 -174.0(13) . . . . ?
O16 C40 C41 F34 179.5(16) . . . . ?
C15 C40 C41 F34 3(2) . . . . ?
O16 C40 C41 F36 -52.2(17) . . . . ?
C15 C40 C41 F36 131.7(13) . . . . ?
O16 C40 C41 F35 59.4(17) . . . . ?
C15 C40 C41 F35 -116.7(14) . . . . ?

_refine_diff_density_max         2.061
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.214





###END
####################################################################### 
# 
# 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_1538981
_database_code_depnum_ccdc_archive 'CCDC 1538981'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)(Ho)2(hfac)6(H2O)2]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.50 H33 F36 Ho2 N4 O16'
_chemical_formula_weight         1893.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.5064(15)
_cell_length_b                   24.3120(13)
_cell_length_c                   22.9255(12)
_cell_angle_alpha                90
_cell_angle_beta                 122.3400(10)
_cell_angle_gamma                90
_cell_volume                     12953.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7167
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      22.36
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_F_000             7312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.593
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            44034
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14867
_reflns_number_gt                10095
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14867
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.18973(2) 0.01133(2) 0.27157(2) 0.04369(8) Uani 1 1 d . . . . .
Ho2 Ho 0.16207(2) 0.30413(2) 0.14662(2) 0.04621(8) Uani 1 1 d . . . . .
F1 F 0.1196(4) 0.0993(4) 0.0520(4) 0.091(2) Uani 0.5 1 d D U P A 1
F2 F 0.1705(6) 0.0583(9) 0.0150(7) 0.099(4) Uani 0.5 1 d D U P A 1
F3 F 0.2077(5) 0.1169(4) 0.1003(4) 0.093(3) Uani 0.5 1 d D U P A 1
F16 F 0.3176(6) -0.0070(5) 0.5309(4) 0.101(3) Uani 0.5 1 d D U P B 1
F17 F 0.3218(7) 0.0801(8) 0.5150(8) 0.143(6) Uani 0.5 1 d D U P B 1
F18 F 0.2748(5) 0.0450(9) 0.5575(5) 0.125(5) Uani 0.5 1 d D U P B 1
F19 F 0.0043(6) 0.2098(7) -0.0503(7) 0.145(4) Uani 0.5 1 d D U P C 1
F20 F 0.0219(7) 0.2225(7) -0.1276(7) 0.139(5) Uani 0.5 1 d D U P C 1
F21 F -0.0110(5) 0.2888(5) -0.0950(8) 0.147(5) Uani 0.5 1 d D U P C 1
F22 F 0.1712(5) 0.3610(6) -0.0834(5) 0.129(3) Uani 0.5 1 d D U P D 1
F23 F 0.2568(6) 0.3381(6) 0.0131(7) 0.152(3) Uani 0.5 1 d D U P D 1
F24 F 0.2365(4) 0.3835(4) 0.0197(5) 0.117(2) Uani 0.5 1 d D U P D 1
C31 C 0.2036(7) 0.3396(8) -0.0210(8) 0.127(3) Uani 0.5 1 d D U P D 1
C37 C 0.1764(7) 0.2609(7) 0.3517(8) 0.108(4) Uani 0.5 1 d D U P E 1
F31 F 0.1669(6) 0.2074(5) 0.3282(7) 0.107(3) Uani 0.5 1 d D U P E 1
F32 F 0.1330(5) 0.2677(5) 0.3636(6) 0.100(3) Uani 0.5 1 d D U P E 1
F33 F 0.2278(4) 0.2638(4) 0.4105(4) 0.115(3) Uani 0.5 1 d D U P E 1
F3' F 0.2329(4) 0.0781(5) 0.0862(5) 0.130(3) Uani 0.5 1 d D U P A 2
F1' F 0.1657(7) 0.1192(5) 0.0830(6) 0.122(4) Uani 0.5 1 d D U P A 2
F2' F 0.1482(5) 0.0565(8) 0.0085(6) 0.089(4) Uani 0.5 1 d D U P A 2
F16' F 0.2903(9) -0.0047(8) 0.5449(9) 0.184(8) Uani 0.5 1 d D U P B 2
F18' F 0.2904(7) 0.0821(7) 0.5466(7) 0.137(6) Uani 0.5 1 d D U P B 2
F17' F 0.3369(5) 0.0412(10) 0.5144(7) 0.139(5) Uani 0.5 1 d D U P B 2
F19' F -0.0140(4) 0.2590(7) -0.0637(6) 0.125(4) Uani 0.5 1 d D U P C 2
F20' F 0.0296(6) 0.1880(5) -0.0667(9) 0.169(5) Uani 0.5 1 d D U P C 2
F21' F 0.0105(7) 0.2561(7) -0.1384(6) 0.143(5) Uani 0.5 1 d D U P C 2
F22' F 0.1938(7) 0.3704(7) -0.0503(8) 0.162(4) Uani 0.5 1 d D U P D 2
F23' F 0.2617(5) 0.3025(5) 0.0090(6) 0.128(3) Uani 0.5 1 d D U P D 2
F24' F 0.2059(4) 0.2930(5) -0.0697(5) 0.125(2) Uani 0.5 1 d D U P D 2
C31' C 0.2101(8) 0.3233(8) -0.0199(10) 0.136(3) Uani 0.5 1 d D U P D 2
C37' C 0.1641(8) 0.2594(7) 0.3408(9) 0.117(4) Uani 0.5 1 d D U P E 2
F33' F 0.1707(8) 0.2788(6) 0.3980(7) 0.152(4) Uani 0.5 1 d D U P E 2
F32' F 0.1112(6) 0.2345(7) 0.3044(8) 0.186(4) Uani 0.5 1 d D U P E 2
F31' F 0.1971(6) 0.2147(7) 0.3559(8) 0.135(4) Uani 0.5 1 d D U P E 2
F4 F 0.1441(4) -0.1278(2) 0.0467(3) 0.218(4) Uani 1 1 d . U . . .
F5 F 0.1227(2) -0.1486(2) 0.1153(3) 0.156(2) Uani 1 1 d . U . . .
F6 F 0.2043(2) -0.1593(2) 0.1430(3) 0.144(2) Uani 1 1 d . U . . .
F7 F -0.0374(2) -0.0627(3) 0.0917(3) 0.188(3) Uani 1 1 d . U . . .
F8 F 0.0155(2) -0.0676(3) 0.0518(2) 0.151(2) Uani 1 1 d . U . . .
F9 F -0.00699(19) 0.0084(2) 0.0722(2) 0.1203(17) Uani 1 1 d . U . . .
F10 F 0.1562(2) -0.17292(17) 0.3420(2) 0.1051(13) Uani 1 1 d . U . . .
F11 F 0.0672(2) -0.1679(3) 0.2914(3) 0.182(3) Uani 1 1 d . U . . .
F12 F 0.1210(3) -0.1191(2) 0.3776(3) 0.149(2) Uani 1 1 d . U . . .
F13 F 0.0401(3) 0.0543(3) 0.3244(4) 0.178(3) Uani 1 1 d . U . . .
F14 F 0.0629(2) 0.1282(3) 0.3045(3) 0.146(2) Uani 1 1 d . U . . .
F15 F 0.0888(3) 0.1054(4) 0.4065(3) 0.263(5) Uani 1 1 d . U . . .
F25 F -0.0389(3) 0.2874(3) 0.0867(6) 0.242(4) Uani 1 1 d . U . . .
F26 F -0.0640(2) 0.3650(3) 0.0666(4) 0.209(3) Uani 1 1 d . U . . .
F27 F -0.0086(3) 0.3374(5) 0.1622(4) 0.247(5) Uani 1 1 d . U . . .
F28 F 0.0067(2) 0.4596(2) -0.0504(3) 0.143(2) Uani 1 1 d . U . . .
F29 F 0.0794(3) 0.4310(3) -0.0471(3) 0.160(2) Uani 1 1 d . U . . .
F30 F 0.0883(3) 0.4901(2) 0.0236(3) 0.150(2) Uani 1 1 d . U . . .
F34 F 0.1002(2) 0.4735(2) 0.2016(3) 0.140(2) Uani 1 1 d . U . . .
F35 F 0.1815(2) 0.4849(2) 0.2913(3) 0.1326(18) Uani 1 1 d . U . . .
F36 F 0.1136(2) 0.45591(19) 0.3004(3) 0.1222(16) Uani 1 1 d . U . . .
O1 O 0.24326(14) 0.09339(14) 0.32054(16) 0.0525(8) Uani 1 1 d . . . . .
O2 O 0.28504(15) -0.02395(15) 0.32599(18) 0.0597(9) Uani 1 1 d . . . . .
H2A H 0.2974 -0.0362 0.3717 0.072 Uiso 1 1 d R U . . .
H2B H 0.2856 -0.0544 0.2996 0.072 Uiso 1 1 d R U . . .
O3 O 0.20244(14) 0.04432(14) 0.18387(16) 0.0506(8) Uani 1 1 d . . . . .
O4 O 0.19486(15) -0.06677(15) 0.20367(17) 0.0557(9) Uani 1 1 d . . . . .
O5 O 0.09860(15) -0.00883(15) 0.17887(18) 0.0573(9) Uani 1 1 d . . . . .
O6 O 0.16195(15) -0.06972(15) 0.30131(17) 0.0546(9) Uani 1 1 d . . . . .
O7 O 0.12999(14) 0.04357(16) 0.30627(18) 0.0576(9) Uani 1 1 d . . . . .
O8 O 0.24307(15) 0.01190(15) 0.39565(17) 0.0529(9) Uani 1 1 d . . . . .
O9 O 0.22928(14) 0.23179(14) 0.17465(18) 0.0513(8) Uani 1 1 d . . . . .
O10 O 0.25235(14) 0.34865(15) 0.19832(18) 0.0579(9) Uani 1 1 d . . . . .
H10A H 0.2824 0.3216 0.2189 0.069 Uiso 1 1 d R U . . .
H10B H 0.2546 0.3686 0.1637 0.069 Uiso 1 1 d R U . . .
O11 O 0.09538(15) 0.26539(15) 0.04108(19) 0.0609(10) Uani 1 1 d . . . . .
O12 O 0.19782(15) 0.31025(15) 0.07202(18) 0.0581(9) Uani 1 1 d . . . . .
O13 O 0.07323(15) 0.31705(16) 0.13437(19) 0.0623(10) Uani 1 1 d . . . . .
O14 O 0.11981(15) 0.38020(15) 0.07373(18) 0.0608(10) Uani 1 1 d . . . . .
O15 O 0.18570(16) 0.28107(16) 0.25902(19) 0.0614(10) Uani 1 1 d . . . . .
O16 O 0.16788(15) 0.38875(15) 0.21345(19) 0.0606(10) Uani 1 1 d . . . . .
N1 N 0.25501(16) 0.13215(16) 0.29213(19) 0.0438(9) Uani 1 1 d . . . . .
N2 N 0.24834(16) 0.19601(17) 0.2219(2) 0.0472(10) Uani 1 1 d . . . . .
N3 N 0.13252(17) 0.11224(17) 0.2077(2) 0.0495(10) Uani 1 1 d . . . . .
N4 N 0.12488(17) 0.20064(17) 0.1575(2) 0.0537(11) Uani 1 1 d . . . . .
C1 C 0.2175(2) 0.16191(19) 0.2360(2) 0.0438(11) Uani 1 1 d . . . . .
C2 C 0.1544(2) 0.1581(2) 0.1980(3) 0.0467(12) Uani 1 1 d . . . . .
C3 C 0.0753(2) 0.1101(2) 0.1734(3) 0.0642(16) Uani 1 1 d . . . . .
H1 H 0.0579 0.0802 0.1805 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0412(2) 0.1502(3) 0.1283(3) 0.0725(18) Uani 1 1 d . . . . .
H2 H 0.0013 0.1470 0.1032 0.087 Uiso 1 1 calc R U . . .
C5 C 0.0672(2) 0.1949(2) 0.1209(3) 0.0696(17) Uani 1 1 d . . . . .
H3 H 0.0445 0.2222 0.0898 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3154(2) 0.1530(2) 0.3264(3) 0.0594(14) Uani 1 1 d . . . . .
C7 C 0.3222(3) 0.1930(3) 0.3825(3) 0.092(2) Uani 1 1 d . . . . .
H8A H 0.2989 0.2250 0.3610 0.138 Uiso 1 1 calc R U . . .
H8B H 0.3618 0.2037 0.4116 0.138 Uiso 1 1 calc R U . . .
H8C H 0.3099 0.1751 0.4099 0.138 Uiso 1 1 calc R U . . .
C8 C 0.3579(3) 0.1071(3) 0.3596(4) 0.099(3) Uani 1 1 d . . . . .
H6A H 0.3545 0.0911 0.3957 0.149 Uiso 1 1 calc R U . . .
H6B H 0.3961 0.1212 0.3789 0.149 Uiso 1 1 calc R U . . .
H6C H 0.3501 0.0796 0.3257 0.149 Uiso 1 1 calc R U . . .
C9 C 0.3125(2) 0.1834(2) 0.2658(3) 0.0557(14) Uani 1 1 d . . . . .
C10 C 0.3462(3) 0.2350(3) 0.2818(4) 0.108(3) Uani 1 1 d . . . . .
H11A H 0.3403 0.2504 0.2400 0.163 Uiso 1 1 calc R U . . .
H11B H 0.3863 0.2271 0.3130 0.163 Uiso 1 1 calc R U . . .
H11C H 0.3338 0.2608 0.3029 0.163 Uiso 1 1 calc R U . . .
C11 C 0.3244(3) 0.1443(3) 0.2222(3) 0.093(2) Uani 1 1 d . . . . .
H9A H 0.3651 0.1384 0.2448 0.139 Uiso 1 1 calc R U . . .
H9B H 0.3098 0.1602 0.1775 0.139 Uiso 1 1 calc R U . . .
H9C H 0.3056 0.1097 0.2172 0.139 Uiso 1 1 calc R U . . .
C12 C 0.1754(3) 0.0723(3) 0.0732(3) 0.089(2) Uani 1 1 d D U . . .
C13 C 0.1830(2) 0.0283(2) 0.1232(3) 0.0533(13) Uani 1 1 d . . . . .
C14 C 0.1674(3) -0.0249(2) 0.0976(3) 0.0630(15) Uani 1 1 d . . . . .
H14 H 0.1509 -0.0311 0.0507 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1756(2) -0.0681(2) 0.1397(3) 0.0594(14) Uani 1 1 d . . . . .
C16 C 0.1630(4) -0.1255(3) 0.1087(3) 0.085(2) Uani 1 1 d . . . . .
C17 C 0.0069(3) -0.0413(4) 0.0957(4) 0.090(2) Uani 1 1 d . . . . .
C18 C 0.0613(2) -0.0443(3) 0.1676(3) 0.0602(14) Uani 1 1 d . . . . .
C19 C 0.0651(2) -0.0845(2) 0.2122(3) 0.0678(16) Uani 1 1 d . . . . .
H19 H 0.0332 -0.1065 0.1990 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1147(2) -0.0933(2) 0.2756(3) 0.0567(13) Uani 1 1 d . . . . .
C21 C 0.1136(3) -0.1388(3) 0.3207(4) 0.0734(18) Uani 1 1 d . . . . .
C22 C 0.0839(4) 0.0893(6) 0.3522(4) 0.127(4) Uani 1 1 d . . . . .
C23 C 0.1370(2) 0.0624(3) 0.3603(3) 0.0670(16) Uani 1 1 d . . . . .
C24 C 0.1861(3) 0.0631(3) 0.4245(3) 0.082(2) Uani 1 1 d . . . . .
H24 H 0.1862 0.0815 0.4602 0.099 Uiso 1 1 calc R U . . .
C25 C 0.2358(2) 0.0370(3) 0.4377(3) 0.0605(14) Uani 1 1 d . . . . .
C26 C 0.2889(4) 0.0400(4) 0.5105(4) 0.094(2) Uani 1 1 d D . . . .
C27 C 0.0272(4) 0.2444(4) -0.0723(5) 0.118(3) Uani 1 1 d D U . . .
C28 C 0.0865(3) 0.2662(3) -0.0185(3) 0.0716(17) Uani 1 1 d . . . . .
C29 C 0.1209(3) 0.2859(3) -0.0391(3) 0.092(2) Uani 1 1 d . . . . .
H29 H 0.1087 0.2849 -0.0855 0.111 Uiso 1 1 calc R U . . .
C30 C 0.1747(3) 0.3077(3) 0.0090(3) 0.0724(18) Uani 1 1 d D . . . .
C32 C -0.0196(4) 0.3368(4) 0.1041(6) 0.110(3) Uani 1 1 d . U . . .
C33 C 0.0312(2) 0.3473(3) 0.0971(3) 0.0663(16) Uani 1 1 d . . . . .
C34 C 0.0254(3) 0.3867(3) 0.0513(3) 0.0741(18) Uani 1 1 d . . . . .
H34 H -0.0095 0.4051 0.0253 0.089 Uiso 1 1 calc R U . . .
C35 C 0.0701(3) 0.4001(2) 0.0423(3) 0.0646(15) Uani 1 1 d . . . . .
C36 C 0.0613(4) 0.4459(4) -0.0088(4) 0.093(2) Uani 1 1 d . . . . .
C38 C 0.1692(3) 0.2999(3) 0.2961(3) 0.0679(16) Uani 1 1 d D U . . .
C39 C 0.1504(3) 0.3532(3) 0.2957(3) 0.0717(17) Uani 1 1 d . . . . .
H39 H 0.1360 0.3614 0.3233 0.086 Uiso 1 1 calc R U . . .
C40 C 0.1526(2) 0.3934(3) 0.2560(3) 0.0609(14) Uani 1 1 d . . . . .
C41 C 0.1358(3) 0.4525(3) 0.2622(4) 0.082(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O5 2.311(3) . ?
Ho1 O7 2.312(4) . ?
Ho1 O6 2.343(3) . ?
Ho1 O3 2.358(3) . ?
Ho1 O1 2.375(3) . ?
Ho1 O2 2.380(3) . ?
Ho1 O8 2.404(3) . ?
Ho1 O4 2.507(4) . ?
Ho1 N3 2.859(4) . ?
Ho2 O11 2.315(4) . ?
Ho2 O13 2.327(4) . ?
Ho2 O14 2.342(4) . ?
Ho2 O15 2.363(4) . ?
Ho2 O10 2.365(3) . ?
Ho2 O9 2.378(3) . ?
Ho2 O12 2.390(3) . ?
Ho2 O16 2.519(4) . ?
Ho2 N4 2.777(4) . ?
F1 C12 1.493(10) . ?
F2 C12 1.311(14) . ?
F3 C12 1.327(10) . ?
F16 C26 1.324(11) . ?
F17 C26 1.297(13) . ?
F18 C26 1.331(11) . ?
F19 C27 1.304(13) . ?
F20 C27 1.307(13) . ?
F21 C27 1.399(13) . ?
F22 C31 1.323(15) . ?
F23 C31 1.237(15) . ?
F23 F24 1.281(16) . ?
F24 C31 1.387(16) . ?
C31 C30 1.514(14) . ?
C37 F33 1.335(15) . ?
C37 F32 1.371(15) . ?
C37 F31 1.379(16) . ?
C37 C38 1.514(14) . ?
F3' C12 1.452(11) . ?
F1' C12 1.219(11) . ?
F2' C12 1.310(13) . ?
F16' C26 1.330(14) . ?
F18' C26 1.304(11) . ?
F17' C26 1.276(13) . ?
F19' C27 1.299(13) . ?
F20' C27 1.376(13) . ?
F21' C27 1.356(14) . ?
F22' C31' 1.290(16) . ?
F23' C31' 1.304(15) . ?
F23' F24' 1.644(15) . ?
F24' C31' 1.312(16) . ?
C31' C30 1.492(15) . ?
C37' F33' 1.311(16) . ?
C37' F31' 1.339(16) . ?
C37' F32' 1.373(16) . ?
C37' C38 1.480(15) . ?
F4 C16 1.226(7) . ?
F5 C16 1.321(9) . ?
F6 C16 1.277(8) . ?
F7 C17 1.283(8) . ?
F8 C17 1.316(9) . ?
F9 C17 1.297(9) . ?
F10 C21 1.298(7) . ?
F11 C21 1.291(7) . ?
F12 C21 1.300(8) . ?
F13 C22 1.326(12) . ?
F14 C22 1.322(12) . ?
F15 C22 1.241(9) . ?
F25 C32 1.286(11) . ?
F26 C32 1.258(10) . ?
F27 C32 1.198(11) . ?
F28 C36 1.320(8) . ?
F29 C36 1.274(9) . ?
F30 C36 1.290(9) . ?
F34 C41 1.302(8) . ?
F35 C41 1.320(8) . ?
F36 C41 1.310(7) . ?
O1 N1 1.281(5) . ?
O2 H2A 0.9599 . ?
O2 H2B 0.9600 . ?
O3 C13 1.255(6) . ?
O4 C15 1.266(6) . ?
O5 C18 1.258(6) . ?
O6 C20 1.242(6) . ?
O7 C23 1.234(6) . ?
O8 C25 1.244(6) . ?
O9 N2 1.264(5) . ?
O10 H10A 0.9600 . ?
O10 H10B 0.9600 . ?
O11 C28 1.252(7) . ?
O12 C30 1.229(6) . ?
O13 C33 1.246(6) . ?
O14 C35 1.252(6) . ?
O15 C38 1.245(7) . ?
O16 C40 1.257(6) . ?
N1 C1 1.350(6) . ?
N1 C6 1.497(6) . ?
N2 C1 1.344(6) . ?
N2 C9 1.524(6) . ?
N3 C3 1.333(6) . ?
N3 C2 1.340(6) . ?
N4 C2 1.335(6) . ?
N4 C5 1.348(6) . ?
C1 C2 1.472(6) . ?
C3 C4 1.364(7) . ?
C3 H1 0.9300 . ?
C4 C5 1.360(7) . ?
C4 H2 0.9300 . ?
C5 H3 0.9300 . ?
C6 C8 1.495(8) . ?
C6 C9 1.537(8) . ?
C6 C7 1.544(9) . ?
C7 H8A 0.9600 . ?
C7 H8B 0.9600 . ?
C7 H8C 0.9600 . ?
C8 H6A 0.9600 . ?
C8 H6B 0.9600 . ?
C8 H6C 0.9600 . ?
C9 C10 1.483(8) . ?
C9 C11 1.536(9) . ?
C10 H11A 0.9600 . ?
C10 H11B 0.9600 . ?
C10 H11C 0.9600 . ?
C11 H9A 0.9600 . ?
C11 H9B 0.9600 . ?
C11 H9C 0.9600 . ?
C12 C13 1.497(8) . ?
C13 C14 1.390(8) . ?
C14 C15 1.361(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.518(9) . ?
C17 C18 1.523(8) . ?
C18 C19 1.377(8) . ?
C19 C20 1.378(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.526(8) . ?
C22 C23 1.519(10) . ?
C23 C24 1.366(8) . ?
C24 C25 1.385(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.522(9) . ?
C27 C28 1.520(10) . ?
C28 C29 1.352(9) . ?
C29 C30 1.392(9) . ?
C29 H29 0.9300 . ?
C32 C33 1.510(10) . ?
C33 C34 1.366(8) . ?
C34 C35 1.389(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.540(9) . ?
C38 C39 1.393(8) . ?
C39 C40 1.359(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.539(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ho1 O7 76.55(13) . . ?
O5 Ho1 O6 74.16(12) . . ?
O7 Ho1 O6 77.44(13) . . ?
O5 Ho1 O3 82.57(12) . . ?
O7 Ho1 O3 129.41(12) . . ?
O6 Ho1 O3 138.98(12) . . ?
O5 Ho1 O1 134.92(12) . . ?
O7 Ho1 O1 85.85(13) . . ?
O6 Ho1 O1 141.74(11) . . ?
O3 Ho1 O1 77.30(12) . . ?
O5 Ho1 O2 138.97(13) . . ?
O7 Ho1 O2 136.72(12) . . ?
O6 Ho1 O2 89.06(12) . . ?
O3 Ho1 O2 86.87(12) . . ?
O1 Ho1 O2 79.89(12) . . ?
O5 Ho1 O8 139.86(12) . . ?
O7 Ho1 O8 71.77(12) . . ?
O6 Ho1 O8 75.41(12) . . ?
O3 Ho1 O8 137.05(12) . . ?
O1 Ho1 O8 66.68(12) . . ?
O2 Ho1 O8 65.04(12) . . ?
O5 Ho1 O4 70.25(12) . . ?
O7 Ho1 O4 139.20(12) . . ?
O6 Ho1 O4 71.29(12) . . ?
O3 Ho1 O4 69.19(12) . . ?
O1 Ho1 O4 134.68(12) . . ?
O2 Ho1 O4 68.93(12) . . ?
O8 Ho1 O4 122.53(11) . . ?
O5 Ho1 N3 71.46(12) . . ?
O7 Ho1 N3 65.63(12) . . ?
O6 Ho1 N3 134.02(11) . . ?
O3 Ho1 N3 64.13(12) . . ?
O1 Ho1 N3 63.48(12) . . ?
O2 Ho1 N3 136.70(12) . . ?
O8 Ho1 N3 114.91(12) . . ?
O4 Ho1 N3 122.04(11) . . ?
O11 Ho2 O13 74.63(13) . . ?
O11 Ho2 O14 76.25(13) . . ?
O13 Ho2 O14 73.68(13) . . ?
O11 Ho2 O15 130.18(13) . . ?
O13 Ho2 O15 79.75(13) . . ?
O14 Ho2 O15 135.01(13) . . ?
O11 Ho2 O10 137.95(13) . . ?
O13 Ho2 O10 138.76(13) . . ?
O14 Ho2 O10 89.05(13) . . ?
O15 Ho2 O10 87.68(12) . . ?
O11 Ho2 O9 92.77(13) . . ?
O13 Ho2 O9 138.33(12) . . ?
O14 Ho2 O9 142.59(12) . . ?
O15 Ho2 O9 79.01(13) . . ?
O10 Ho2 O9 75.34(12) . . ?
O11 Ho2 O12 71.14(13) . . ?
O13 Ho2 O12 135.46(13) . . ?
O14 Ho2 O12 71.19(13) . . ?
O15 Ho2 O12 144.74(12) . . ?
O10 Ho2 O12 66.83(12) . . ?
O9 Ho2 O12 71.42(12) . . ?
O11 Ho2 O16 136.49(12) . . ?
O13 Ho2 O16 71.57(13) . . ?
O14 Ho2 O16 68.58(13) . . ?
O15 Ho2 O16 68.87(13) . . ?
O10 Ho2 O16 67.26(12) . . ?
O9 Ho2 O16 130.74(12) . . ?
O12 Ho2 O16 117.90(12) . . ?
O11 Ho2 N4 66.50(13) . . ?
O13 Ho2 N4 73.72(13) . . ?
O14 Ho2 N4 135.52(12) . . ?
O15 Ho2 N4 65.59(13) . . ?
O10 Ho2 N4 135.08(12) . . ?
O9 Ho2 N4 64.92(11) . . ?
O12 Ho2 N4 115.66(13) . . ?
O16 Ho2 N4 126.29(13) . . ?
C31 F23 F24 66.8(11) . . ?
F23 F24 C31 55.1(8) . . ?
F23 C31 F22 125.4(14) . . ?
F23 C31 F24 58.1(10) . . ?
F22 C31 F24 104.2(14) . . ?
F23 C31 C30 115.4(13) . . ?
F22 C31 C30 118.7(12) . . ?
F24 C31 C30 113.6(13) . . ?
F33 C37 F32 111.0(13) . . ?
F33 C37 F31 108.7(14) . . ?
F32 C37 F31 100.9(13) . . ?
F33 C37 C38 114.1(11) . . ?
F32 C37 C38 111.0(11) . . ?
F31 C37 C38 110.5(12) . . ?
C31' F23' F24' 51.3(9) . . ?
C31' F24' F23' 50.9(8) . . ?
F22' C31' F23' 126.1(17) . . ?
F22' C31' F24' 100.7(16) . . ?
F23' C31' F24' 77.8(12) . . ?
F22' C31' C30 110.2(14) . . ?
F23' C31' C30 117.8(14) . . ?
F24' C31' C30 118.0(14) . . ?
F33' C37' F31' 108.9(16) . . ?
F33' C37' F32' 107.5(16) . . ?
F31' C37' F32' 98.7(15) . . ?
F33' C37' C38 116.1(14) . . ?
F31' C37' C38 114.6(14) . . ?
F32' C37' C38 109.5(13) . . ?
N1 O1 Ho1 129.7(3) . . ?
Ho1 O2 H2A 109.4 . . ?
Ho1 O2 H2B 109.3 . . ?
H2A O2 H2B 109.5 . . ?
C13 O3 Ho1 132.1(3) . . ?
C15 O4 Ho1 127.7(4) . . ?
C18 O5 Ho1 134.3(4) . . ?
C20 O6 Ho1 132.1(3) . . ?
C23 O7 Ho1 135.4(4) . . ?
C25 O8 Ho1 132.1(3) . . ?
N2 O9 Ho2 130.3(3) . . ?
Ho2 O10 H10A 109.3 . . ?
Ho2 O10 H10B 109.3 . . ?
H10A O10 H10B 109.5 . . ?
C28 O11 Ho2 135.8(4) . . ?
C30 O12 Ho2 133.2(4) . . ?
C33 O13 Ho2 133.8(4) . . ?
C35 O14 Ho2 133.4(4) . . ?
C38 O15 Ho2 132.0(4) . . ?
C40 O16 Ho2 127.4(4) . . ?
O1 N1 C1 127.3(4) . . ?
O1 N1 C6 119.6(4) . . ?
C1 N1 C6 112.7(4) . . ?
O9 N2 C1 127.3(4) . . ?
O9 N2 C9 120.5(4) . . ?
C1 N2 C9 112.0(4) . . ?
C3 N3 C2 115.3(4) . . ?
C3 N3 Ho1 115.0(3) . . ?
C2 N3 Ho1 128.8(3) . . ?
C2 N4 C5 115.2(4) . . ?
C2 N4 Ho2 130.4(3) . . ?
C5 N4 Ho2 114.0(3) . . ?
N2 C1 N1 107.5(4) . . ?
N2 C1 C2 126.4(4) . . ?
N1 C1 C2 126.1(4) . . ?
N4 C2 N3 126.9(4) . . ?
N4 C2 C1 116.6(4) . . ?
N3 C2 C1 116.5(4) . . ?
N3 C3 C4 122.4(5) . . ?
N3 C3 H1 118.8 . . ?
C4 C3 H1 118.8 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H2 120.9 . . ?
C3 C4 H2 120.9 . . ?
N4 C5 C4 121.9(5) . . ?
N4 C5 H3 119.1 . . ?
C4 C5 H3 119.1 . . ?
C8 C6 N1 111.1(5) . . ?
C8 C6 C9 118.0(5) . . ?
N1 C6 C9 100.5(4) . . ?
C8 C6 C7 109.4(5) . . ?
N1 C6 C7 104.7(5) . . ?
C9 C6 C7 112.0(5) . . ?
C6 C7 H8A 109.5 . . ?
C6 C7 H8B 109.5 . . ?
H8A C7 H8B 109.5 . . ?
C6 C7 H8C 109.5 . . ?
H8A C7 H8C 109.5 . . ?
H8B C7 H8C 109.5 . . ?
C6 C8 H6A 109.5 . . ?
C6 C8 H6B 109.5 . . ?
H6A C8 H6B 109.5 . . ?
C6 C8 H6C 109.5 . . ?
H6A C8 H6C 109.5 . . ?
H6B C8 H6C 109.5 . . ?
C10 C9 N2 110.1(5) . . ?
C10 C9 C11 111.3(6) . . ?
N2 C9 C11 105.6(4) . . ?
C10 C9 C6 117.4(5) . . ?
N2 C9 C6 100.1(4) . . ?
C11 C9 C6 111.2(5) . . ?
C9 C10 H11A 109.5 . . ?
C9 C10 H11B 109.5 . . ?
H11A C10 H11B 109.5 . . ?
C9 C10 H11C 109.5 . . ?
H11A C10 H11C 109.5 . . ?
H11B C10 H11C 109.5 . . ?
C9 C11 H9A 109.5 . . ?
C9 C11 H9B 109.5 . . ?
H9A C11 H9B 109.5 . . ?
C9 C11 H9C 109.5 . . ?
H9A C11 H9C 109.5 . . ?
H9B C11 H9C 109.5 . . ?
F1' C12 F2' 115.7(13) . . ?
F2 C12 F3 111.5(11) . . ?
F1' C12 F3' 101.1(10) . . ?
F2' C12 F3' 99.2(9) . . ?
F2 C12 F1 104.8(10) . . ?
F3 C12 F1 96.2(9) . . ?
F1' C12 C13 118.8(8) . . ?
F2' C12 C13 114.7(10) . . ?
F2 C12 C13 119.4(12) . . ?
F3 C12 C13 116.0(6) . . ?
F3' C12 C13 102.8(7) . . ?
F1 C12 C13 105.2(6) . . ?
O3 C13 C14 127.4(5) . . ?
O3 C13 C12 115.5(5) . . ?
C14 C13 C12 117.1(5) . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O4 C15 C14 127.5(5) . . ?
O4 C15 C16 114.5(5) . . ?
C14 C15 C16 118.0(5) . . ?
F4 C16 F6 111.7(8) . . ?
F4 C16 F5 104.5(8) . . ?
F6 C16 F5 100.3(7) . . ?
F4 C16 C15 115.7(6) . . ?
F6 C16 C15 113.5(6) . . ?
F5 C16 C15 109.5(7) . . ?
F7 C17 F9 106.9(8) . . ?
F7 C17 F8 107.6(7) . . ?
F9 C17 F8 105.5(7) . . ?
F7 C17 C18 113.8(6) . . ?
F9 C17 C18 113.3(6) . . ?
F8 C17 C18 109.3(7) . . ?
O5 C18 C19 127.2(5) . . ?
O5 C18 C17 114.2(6) . . ?
C19 C18 C17 118.6(6) . . ?
C18 C19 C20 122.1(5) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
O6 C20 C19 128.6(5) . . ?
O6 C20 C21 114.1(5) . . ?
C19 C20 C21 117.3(5) . . ?
F11 C21 F10 106.8(6) . . ?
F11 C21 F12 107.7(6) . . ?
F10 C21 F12 103.5(6) . . ?
F11 C21 C20 114.7(6) . . ?
F10 C21 C20 112.2(5) . . ?
F12 C21 C20 111.3(6) . . ?
F15 C22 F14 111.6(11) . . ?
F15 C22 F13 105.6(10) . . ?
F14 C22 F13 100.3(7) . . ?
F15 C22 C23 115.6(7) . . ?
F14 C22 C23 112.1(8) . . ?
F13 C22 C23 110.4(10) . . ?
O7 C23 C24 128.3(5) . . ?
O7 C23 C22 114.4(6) . . ?
C24 C23 C22 117.2(6) . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
O8 C25 C24 127.2(5) . . ?
O8 C25 C26 114.5(5) . . ?
C24 C25 C26 118.2(6) . . ?
F17' C26 F18' 104.8(12) . . ?
F17 C26 F16 111.1(13) . . ?
F17' C26 F16' 106.0(14) . . ?
F18' C26 F16' 106.6(12) . . ?
F17 C26 F18 111.1(13) . . ?
F16 C26 F18 99.9(10) . . ?
F17' C26 C25 115.4(8) . . ?
F17 C26 C25 110.0(9) . . ?
F18' C26 C25 114.8(8) . . ?
F16 C26 C25 112.9(8) . . ?
F16' C26 C25 108.6(10) . . ?
F18 C26 C25 111.6(8) . . ?
F19 C27 F20 106.7(12) . . ?
F19' C27 F21' 108.1(12) . . ?
F19' C27 F20' 105.1(13) . . ?
F21' C27 F20' 106.6(12) . . ?
F19 C27 F21 102.6(13) . . ?
F20 C27 F21 106.3(11) . . ?
F19' C27 C28 115.1(8) . . ?
F19 C27 C28 116.2(9) . . ?
F20 C27 C28 116.4(10) . . ?
F21' C27 C28 114.1(10) . . ?
F20' C27 C28 107.2(9) . . ?
F21 C27 C28 107.3(9) . . ?
O11 C28 C29 128.4(6) . . ?
O11 C28 C27 112.3(6) . . ?
C29 C28 C27 119.2(7) . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
O12 C30 C29 127.8(6) . . ?
O12 C30 C31' 117.3(9) . . ?
C29 C30 C31' 114.5(9) . . ?
O12 C30 C31 116.1(8) . . ?
C29 C30 C31 115.3(8) . . ?
F27 C32 F26 109.1(10) . . ?
F27 C32 F25 100.0(10) . . ?
F26 C32 F25 102.0(9) . . ?
F27 C32 C33 114.8(9) . . ?
F26 C32 C33 116.8(8) . . ?
F25 C32 C33 112.1(8) . . ?
O13 C33 C34 128.7(6) . . ?
O13 C33 C32 113.5(6) . . ?
C34 C33 C32 117.8(6) . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
O14 C35 C34 127.2(6) . . ?
O14 C35 C36 113.4(6) . . ?
C34 C35 C36 119.4(6) . . ?
F29 C36 F30 108.4(9) . . ?
F29 C36 F28 106.7(7) . . ?
F30 C36 F28 106.9(7) . . ?
F29 C36 C35 110.9(7) . . ?
F30 C36 C35 110.8(7) . . ?
F28 C36 C35 112.8(7) . . ?
O15 C38 C39 127.3(5) . . ?
O15 C38 C37' 115.7(9) . . ?
C39 C38 C37' 116.7(9) . . ?
O15 C38 C37 114.4(8) . . ?
C39 C38 C37 117.9(8) . . ?
C40 C39 C38 121.6(6) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
O16 C40 C39 127.4(6) . . ?
O16 C40 C41 113.4(5) . . ?
C39 C40 C41 119.2(6) . . ?
F34 C41 F36 109.6(6) . . ?
F34 C41 F35 105.9(7) . . ?
F36 C41 F35 106.5(6) . . ?
F34 C41 C40 111.0(6) . . ?
F36 C41 C40 112.9(6) . . ?
F35 C41 C40 110.6(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
F24 F23 C31 F22 85(2) . . . . ?
F24 F23 C31 C30 -103.1(16) . . . . ?
F23 F24 C31 F22 -123.2(16) . . . . ?
F23 F24 C31 C30 106.2(16) . . . . ?
F24' F23' C31' F22' -94(2) . . . . ?
F24' F23' C31' C30 115.5(18) . . . . ?
F23' F24' C31' F22' 124.9(17) . . . . ?
F23' F24' C31' C30 -115.1(18) . . . . ?
Ho1 O1 N1 C1 54.9(6) . . . . ?
Ho1 O1 N1 C6 -132.4(4) . . . . ?
Ho2 O9 N2 C1 52.4(6) . . . . ?
Ho2 O9 N2 C9 -134.1(4) . . . . ?
O9 N2 C1 N1 -177.7(4) . . . . ?
C9 N2 C1 N1 8.4(6) . . . . ?
O9 N2 C1 C2 1.6(8) . . . . ?
C9 N2 C1 C2 -172.3(5) . . . . ?
O1 N1 C1 N2 -176.8(4) . . . . ?
C6 N1 C1 N2 10.0(6) . . . . ?
O1 N1 C1 C2 4.0(8) . . . . ?
C6 N1 C1 C2 -169.2(5) . . . . ?
C5 N4 C2 N3 -3.0(8) . . . . ?
Ho2 N4 C2 N3 169.5(4) . . . . ?
C5 N4 C2 C1 177.1(5) . . . . ?
Ho2 N4 C2 C1 -10.5(7) . . . . ?
C3 N3 C2 N4 -0.8(8) . . . . ?
Ho1 N3 C2 N4 167.1(4) . . . . ?
C3 N3 C2 C1 179.2(5) . . . . ?
Ho1 N3 C2 C1 -12.9(7) . . . . ?
N2 C1 C2 N4 -18.0(8) . . . . ?
N1 C1 C2 N4 161.1(5) . . . . ?
N2 C1 C2 N3 162.1(5) . . . . ?
N1 C1 C2 N3 -18.8(8) . . . . ?
C2 N3 C3 C4 3.9(9) . . . . ?
Ho1 N3 C3 C4 -165.7(5) . . . . ?
N3 C3 C4 C5 -3.1(10) . . . . ?
C2 N4 C5 C4 3.8(9) . . . . ?
Ho2 N4 C5 C4 -169.9(5) . . . . ?
C3 C4 C5 N4 -1.0(10) . . . . ?
O1 N1 C6 C8 37.3(7) . . . . ?
C1 N1 C6 C8 -148.9(5) . . . . ?
O1 N1 C6 C9 163.0(4) . . . . ?
C1 N1 C6 C9 -23.2(5) . . . . ?
O1 N1 C6 C7 -80.7(5) . . . . ?
C1 N1 C6 C7 93.1(5) . . . . ?
O9 N2 C9 C10 39.3(7) . . . . ?
C1 N2 C9 C10 -146.3(5) . . . . ?
O9 N2 C9 C11 -80.9(6) . . . . ?
C1 N2 C9 C11 93.5(5) . . . . ?
O9 N2 C9 C6 163.6(4) . . . . ?
C1 N2 C9 C6 -22.1(6) . . . . ?
C8 C6 C9 C10 -95.4(7) . . . . ?
N1 C6 C9 C10 143.7(5) . . . . ?
C7 C6 C9 C10 33.0(7) . . . . ?
C8 C6 C9 N2 145.5(5) . . . . ?
N1 C6 C9 N2 24.6(5) . . . . ?
C7 C6 C9 N2 -86.1(5) . . . . ?
C8 C6 C9 C11 34.3(7) . . . . ?
N1 C6 C9 C11 -86.6(5) . . . . ?
C7 C6 C9 C11 162.7(5) . . . . ?
Ho1 O3 C13 C14 -28.6(8) . . . . ?
Ho1 O3 C13 C12 150.5(4) . . . . ?
F1' C12 C13 O3 -28.6(13) . . . . ?
F2' C12 C13 O3 -171.5(9) . . . . ?
F2 C12 C13 O3 161.8(9) . . . . ?
F3 C12 C13 O3 23.7(12) . . . . ?
F3' C12 C13 O3 81.9(8) . . . . ?
F1 C12 C13 O3 -81.1(7) . . . . ?
F1' C12 C13 C14 150.7(11) . . . . ?
F2' C12 C13 C14 7.7(12) . . . . ?
F2 C12 C13 C14 -19.0(12) . . . . ?
F3 C12 C13 C14 -157.0(9) . . . . ?
F3' C12 C13 C14 -98.9(8) . . . . ?
F1 C12 C13 C14 98.1(7) . . . . ?
O3 C13 C14 C15 -4.5(9) . . . . ?
C12 C13 C14 C15 176.3(6) . . . . ?
Ho1 O4 C15 C14 26.6(8) . . . . ?
Ho1 O4 C15 C16 -156.0(5) . . . . ?
C13 C14 C15 O4 3.5(10) . . . . ?
C13 C14 C15 C16 -173.8(6) . . . . ?
O4 C15 C16 F4 179.7(8) . . . . ?
C14 C15 C16 F4 -2.7(12) . . . . ?
O4 C15 C16 F6 -49.2(9) . . . . ?
C14 C15 C16 F6 128.4(7) . . . . ?
O4 C15 C16 F5 62.0(8) . . . . ?
C14 C15 C16 F5 -120.4(7) . . . . ?
Ho1 O5 C18 C19 0.3(10) . . . . ?
Ho1 O5 C18 C17 -178.8(5) . . . . ?
F7 C17 C18 O5 -156.9(7) . . . . ?
F9 C17 C18 O5 -34.6(10) . . . . ?
F8 C17 C18 O5 82.8(8) . . . . ?
F7 C17 C18 C19 24.0(11) . . . . ?
F9 C17 C18 C19 146.3(7) . . . . ?
F8 C17 C18 C19 -96.3(8) . . . . ?
O5 C18 C19 C20 -5.1(10) . . . . ?
C17 C18 C19 C20 173.9(7) . . . . ?
Ho1 O6 C20 C19 14.5(9) . . . . ?
Ho1 O6 C20 C21 -167.7(4) . . . . ?
C18 C19 C20 O6 -2.6(10) . . . . ?
C18 C19 C20 C21 179.6(6) . . . . ?
O6 C20 C21 F11 -172.2(7) . . . . ?
C19 C20 C21 F11 5.9(10) . . . . ?
O6 C20 C21 F10 -50.1(8) . . . . ?
C19 C20 C21 F10 128.0(6) . . . . ?
O6 C20 C21 F12 65.3(7) . . . . ?
C19 C20 C21 F12 -116.6(7) . . . . ?
Ho1 O7 C23 C24 -10.7(11) . . . . ?
Ho1 O7 C23 C22 167.4(7) . . . . ?
F15 C22 C23 O7 175.6(11) . . . . ?
F14 C22 C23 O7 -54.9(12) . . . . ?
F13 C22 C23 O7 55.9(11) . . . . ?
F15 C22 C23 C24 -6.0(16) . . . . ?
F14 C22 C23 C24 123.4(8) . . . . ?
F13 C22 C23 C24 -125.7(8) . . . . ?
O7 C23 C24 C25 -5.4(12) . . . . ?
C22 C23 C24 C25 176.5(8) . . . . ?
Ho1 O8 C25 C24 16.5(10) . . . . ?
Ho1 O8 C25 C26 -161.4(5) . . . . ?
C23 C24 C25 O8 1.8(12) . . . . ?
C23 C24 C25 C26 179.6(7) . . . . ?
O8 C25 C26 F17' 31.5(16) . . . . ?
C24 C25 C26 F17' -146.6(15) . . . . ?
O8 C25 C26 F17 82.8(16) . . . . ?
C24 C25 C26 F17 -95.3(16) . . . . ?
O8 C25 C26 F18' 153.5(15) . . . . ?
C24 C25 C26 F18' -24.6(17) . . . . ?
O8 C25 C26 F16 -42.0(12) . . . . ?
C24 C25 C26 F16 139.9(11) . . . . ?
O8 C25 C26 F16' -87.3(14) . . . . ?
C24 C25 C26 F16' 94.6(15) . . . . ?
O8 C25 C26 F18 -153.5(12) . . . . ?
C24 C25 C26 F18 28.4(15) . . . . ?
Ho2 O11 C28 C29 10.9(11) . . . . ?
Ho2 O11 C28 C27 -165.7(5) . . . . ?
F19' C27 C28 O11 39.7(14) . . . . ?
F19 C27 C28 O11 -25.7(15) . . . . ?
F20 C27 C28 O11 -152.7(12) . . . . ?
F21' C27 C28 O11 165.6(11) . . . . ?
F20' C27 C28 O11 -76.7(13) . . . . ?
F21 C27 C28 O11 88.3(11) . . . . ?
F19' C27 C28 C29 -137.2(12) . . . . ?
F19 C27 C28 C29 157.3(13) . . . . ?
F20 C27 C28 C29 30.3(15) . . . . ?
F21' C27 C28 C29 -11.4(15) . . . . ?
F20' C27 C28 C29 106.3(13) . . . . ?
F21 C27 C28 C29 -88.6(12) . . . . ?
O11 C28 C29 C30 1.7(13) . . . . ?
C27 C28 C29 C30 178.1(7) . . . . ?
Ho2 O12 C30 C29 -18.6(11) . . . . ?
Ho2 O12 C30 C31' 169.4(9) . . . . ?
Ho2 O12 C30 C31 151.0(10) . . . . ?
C28 C29 C30 O12 2.7(13) . . . . ?
C28 C29 C30 C31' 174.9(10) . . . . ?
C28 C29 C30 C31 -167.0(11) . . . . ?
F22' C31' C30 O12 -106.9(15) . . . . ?
F23' C31' C30 O12 47.6(19) . . . . ?
F24' C31' C30 O12 138.2(13) . . . . ?
F22' C31' C30 C29 80.0(17) . . . . ?
F23' C31' C30 C29 -125.5(15) . . . . ?
F24' C31' C30 C29 -34.9(18) . . . . ?
F23 C31 C30 O12 40(2) . . . . ?
F22 C31 C30 O12 -147.7(14) . . . . ?
F24 C31 C30 O12 -24.7(18) . . . . ?
F23 C31 C30 C29 -149.3(15) . . . . ?
F22 C31 C30 C29 23(2) . . . . ?
F24 C31 C30 C29 146.2(11) . . . . ?
Ho2 O13 C33 C34 -3.8(10) . . . . ?
Ho2 O13 C33 C32 174.9(6) . . . . ?
F27 C32 C33 O13 52.1(13) . . . . ?
F26 C32 C33 O13 -178.3(9) . . . . ?
F25 C32 C33 O13 -61.1(12) . . . . ?
F27 C32 C33 C34 -129.1(11) . . . . ?
F26 C32 C33 C34 0.5(14) . . . . ?
F25 C32 C33 C34 117.7(10) . . . . ?
O13 C33 C34 C35 -2.8(11) . . . . ?
C32 C33 C34 C35 178.6(7) . . . . ?
Ho2 O14 C35 C34 12.0(9) . . . . ?
Ho2 O14 C35 C36 -170.9(5) . . . . ?
C33 C34 C35 O14 -1.5(10) . . . . ?
C33 C34 C35 C36 -178.4(7) . . . . ?
O14 C35 C36 F29 48.7(9) . . . . ?
C34 C35 C36 F29 -133.9(8) . . . . ?
O14 C35 C36 F30 -71.8(8) . . . . ?
C34 C35 C36 F30 105.5(8) . . . . ?
O14 C35 C36 F28 168.4(6) . . . . ?
C34 C35 C36 F28 -14.3(10) . . . . ?
Ho2 O15 C38 C39 -28.7(10) . . . . ?
Ho2 O15 C38 C37' 145.3(9) . . . . ?
Ho2 O15 C38 C37 157.6(7) . . . . ?
F33' C37' C38 O15 152.5(14) . . . . ?
F31' C37' C38 O15 24.2(19) . . . . ?
F32' C37' C38 O15 -85.6(16) . . . . ?
F33' C37' C38 C39 -33(2) . . . . ?
F31' C37' C38 C39 -161.1(13) . . . . ?
F32' C37' C38 C39 89.1(16) . . . . ?
F33 C37 C38 O15 87.4(14) . . . . ?
F32 C37 C38 O15 -146.3(11) . . . . ?
F31 C37 C38 O15 -35.3(15) . . . . ?
F33 C37 C38 C39 -86.9(14) . . . . ?
F32 C37 C38 C39 39.4(16) . . . . ?
F31 C37 C38 C39 150.4(10) . . . . ?
O15 C38 C39 C40 -5.4(11) . . . . ?
C37' C38 C39 C40 -179.4(10) . . . . ?
C37 C38 C39 C40 168.0(9) . . . . ?
Ho2 O16 C40 C39 27.4(8) . . . . ?
Ho2 O16 C40 C41 -153.6(4) . . . . ?
C38 C39 C40 O16 3.9(10) . . . . ?
C38 C39 C40 C41 -175.0(6) . . . . ?
O16 C40 C41 F34 49.0(8) . . . . ?
C39 C40 C41 F34 -132.0(7) . . . . ?
O16 C40 C41 F36 172.5(6) . . . . ?
C39 C40 C41 F36 -8.4(9) . . . . ?
O16 C40 C41 F35 -68.3(7) . . . . ?
C39 C40 C41 F35 110.8(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H9C F3' 0.96 2.68 3.201(14) 114.6 .
C11 H9B F24' 0.96 2.54 3.483(12) 167.6 7
C11 H9B F22 0.96 2.53 3.252(12) 132.1 7
C10 H11B F21 0.96 2.49 3.444(13) 173.1 8_556
C5 H3 O13 0.93 2.47 2.982(7) 114.5 .
C5 H3 O11 0.93 2.44 2.900(7) 110.2 .
C4 H2 F15 0.93 2.57 3.400(7) 148.1 2
C3 H1 O5 0.93 2.45 2.950(7) 114.0 .
O10 H10B O6 0.96 2.49 3.078(5) 119.6 4
O2 H2B O16 0.96 2.01 2.873(5) 147.9 4_545
O2 H2B O10 0.96 2.59 3.217(5) 123.2 4_545

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.096





###END
####################################################################### 
# 
# 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_1538982
_database_code_depnum_ccdc_archive 'CCDC 1538982'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)(Er)2(hfac)6(H2O)2]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.50 H33 Er2 F36 N4 O16'
_chemical_formula_weight         1898.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.4821(7)
_cell_length_b                   24.3232(7)
_cell_length_c                   22.9210(6)
_cell_angle_alpha                90
_cell_angle_beta                 122.31
_cell_angle_gamma                90
_cell_volume                     12949.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9034
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.58
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             7328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.742
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            44046
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14877
_reflns_number_gt                10432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+5.8074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14877
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.18988(2) 0.01117(2) 0.27144(2) 0.04452(7) Uani 1 1 d . . . . .
Er2 Er 0.16204(2) 0.30407(2) 0.14676(2) 0.04751(8) Uani 1 1 d . . . . .
F1 F 0.1198(4) 0.0998(3) 0.0528(4) 0.091(2) Uani 0.5 1 d D U P A 1
F2 F 0.1699(7) 0.0603(8) 0.0147(7) 0.098(4) Uani 0.5 1 d D U P A 1
F3 F 0.2084(5) 0.1165(5) 0.1004(5) 0.096(3) Uani 0.5 1 d D U P A 1
F1' F 0.1489(6) 0.0544(8) 0.0092(6) 0.095(4) Uani 0.5 1 d D U P A 2
F2' F 0.2323(4) 0.0785(5) 0.0852(6) 0.132(3) Uani 0.5 1 d D U P A 2
F3' F 0.1704(7) 0.1215(5) 0.0868(7) 0.120(4) Uani 0.5 1 d D U P A 2
F4 F 0.1230(2) -0.1490(2) 0.1155(4) 0.158(2) Uani 1 1 d . U . . .
F5 F 0.2045(2) -0.1595(2) 0.1426(3) 0.1388(19) Uani 1 1 d . U . . .
F6 F 0.1448(4) -0.1276(2) 0.0461(3) 0.221(4) Uani 1 1 d . U . . .
F7 F -0.00637(19) 0.0085(2) 0.0718(2) 0.1174(16) Uani 1 1 d . U . . .
F8 F -0.0365(2) -0.0617(3) 0.0928(3) 0.185(3) Uani 1 1 d . U . . .
F9 F 0.0162(2) -0.0672(3) 0.0520(2) 0.147(2) Uani 1 1 d . U . . .
F10 F 0.1567(2) -0.17289(17) 0.3420(2) 0.1018(13) Uani 1 1 d . U . . .
F11 F 0.0670(2) -0.1666(3) 0.2921(3) 0.181(3) Uani 1 1 d . U . . .
F12 F 0.1221(3) -0.1184(2) 0.3789(3) 0.142(2) Uani 1 1 d . U . . .
F16 F 0.2813(3) 0.0619(4) 0.5532(3) 0.231(4) Uani 1 1 d . U . . .
F17 F 0.3294(3) 0.0644(4) 0.5137(3) 0.229(4) Uani 1 1 d . U . . .
F18 F 0.3113(4) -0.0048(3) 0.5344(3) 0.218(4) Uani 1 1 d . U . . .
F19 F 0.0171(4) 0.1978(4) -0.0579(5) 0.275(6) Uani 1 1 d . U . . .
F20 F 0.0172(3) 0.2380(4) -0.1320(3) 0.217(4) Uani 1 1 d . U . . .
F21 F -0.0119(2) 0.2709(5) -0.0768(5) 0.243(5) Uani 1 1 d . U . . .
F25 F -0.0384(3) 0.2873(4) 0.0885(7) 0.244(5) Uani 1 1 d . U . . .
F26 F -0.0638(2) 0.3645(4) 0.0673(4) 0.213(4) Uani 1 1 d . U . . .
F27 F -0.0081(3) 0.3383(5) 0.1640(4) 0.244(5) Uani 1 1 d . U . . .
F28 F 0.0072(2) 0.4591(2) -0.0495(3) 0.146(2) Uani 1 1 d . U . . .
F29 F 0.0798(3) 0.4308(3) -0.0465(3) 0.158(2) Uani 1 1 d . U . . .
F30 F 0.0890(3) 0.4898(2) 0.0239(3) 0.147(2) Uani 1 1 d . U . . .
F34 F 0.1134(2) 0.4556(2) 0.3005(3) 0.1250(17) Uani 1 1 d . U . . .
F35 F 0.1000(3) 0.4735(2) 0.2020(3) 0.140(2) Uani 1 1 d . U . . .
F36 F 0.1816(2) 0.4849(2) 0.2921(3) 0.1325(18) Uani 1 1 d . U . . .
O1 O 0.24299(14) 0.09287(14) 0.31995(17) 0.0527(8) Uani 1 1 d . . . . .
O2 O 0.28435(14) -0.02402(15) 0.32488(18) 0.0593(9) Uani 1 1 d . . . . .
H2A H 0.2852 -0.0528 0.2968 0.071 Uiso 1 1 d R U . . .
H2B H 0.2959 -0.0385 0.3695 0.071 Uiso 1 1 d R U . . .
O3 O 0.20212(14) 0.04435(14) 0.18379(16) 0.0514(8) Uani 1 1 d . . . . .
O4 O 0.19496(15) -0.06696(15) 0.20360(17) 0.0579(9) Uani 1 1 d . . . . .
O5 O 0.09926(15) -0.00875(15) 0.17886(17) 0.0558(9) Uani 1 1 d . . . . .
O6 O 0.16245(14) -0.06964(15) 0.30126(17) 0.0551(9) Uani 1 1 d . . . . .
O7 O 0.13009(15) 0.04344(16) 0.30591(18) 0.0599(9) Uani 1 1 d . . . . .
O11 O 0.19794(15) 0.30997(16) 0.07249(18) 0.0598(9) Uani 1 1 d . . . . .
O8 O 0.24313(15) 0.01166(15) 0.39539(17) 0.0538(8) Uani 1 1 d . . . . .
O12 O 0.09556(15) 0.26547(16) 0.0418(2) 0.0622(9) Uani 1 1 d . . . . .
O9 O 0.22888(13) 0.23242(14) 0.17444(17) 0.0509(8) Uani 1 1 d . . . . .
O10 O 0.25209(14) 0.34869(15) 0.19831(18) 0.0589(9) Uani 1 1 d . . . . .
H10A H 0.2821 0.3231 0.2271 0.071 Uiso 1 1 d R U . . .
H10B H 0.2576 0.3619 0.1628 0.071 Uiso 1 1 d R U . . .
O13 O 0.07353(15) 0.31660(16) 0.1349(2) 0.0629(10) Uani 1 1 d . . . . .
O14 O 0.12019(15) 0.38008(16) 0.07468(19) 0.0621(9) Uani 1 1 d . . . . .
O15 O 0.18547(15) 0.28096(16) 0.25854(19) 0.0613(9) Uani 1 1 d . . . . .
O16 O 0.16777(15) 0.38904(16) 0.21334(19) 0.0615(9) Uani 1 1 d . . . . .
N1 N 0.25487(16) 0.13167(16) 0.2919(2) 0.0473(9) Uani 1 1 d . . . . .
N2 N 0.24801(16) 0.19623(16) 0.2222(2) 0.0474(9) Uani 1 1 d . . . . .
N3 N 0.13224(16) 0.11243(18) 0.2075(2) 0.0519(10) Uani 1 1 d . . . . .
N4 N 0.12464(17) 0.20076(17) 0.1569(2) 0.0558(11) Uani 1 1 d . . . . .
C1 C 0.21726(19) 0.16193(18) 0.2360(2) 0.0432(10) Uani 1 1 d . . . . .
C2 C 0.15458(19) 0.1577(2) 0.1986(2) 0.0460(11) Uani 1 1 d . . . . .
C3 C 0.0751(2) 0.1098(2) 0.1739(3) 0.0658(15) Uani 1 1 d . . . . .
H1 H 0.0578 0.0800 0.1812 0.079 Uiso 1 1 calc R U . . .
C4 C 0.0413(2) 0.1503(3) 0.1285(3) 0.0745(18) Uani 1 1 d . . . . .
H2 H 0.0014 0.1472 0.1034 0.089 Uiso 1 1 calc R U . . .
C5 C 0.0669(2) 0.1943(2) 0.1211(3) 0.0718(17) Uani 1 1 d . . . . .
H3 H 0.0439 0.2215 0.0899 0.086 Uiso 1 1 calc R U . . .
C6 C 0.3151(2) 0.1527(2) 0.3258(3) 0.0623(15) Uani 1 1 d . . . . .
C7 C 0.3227(3) 0.1930(3) 0.3830(3) 0.091(2) Uani 1 1 d . . . . .
H8A H 0.3002 0.2255 0.3618 0.137 Uiso 1 1 calc R U . . .
H8B H 0.3626 0.2028 0.4121 0.137 Uiso 1 1 calc R U . . .
H8C H 0.3100 0.1755 0.4101 0.137 Uiso 1 1 calc R U . . .
C8 C 0.3573(3) 0.1068(3) 0.3582(4) 0.097(2) Uani 1 1 d . . . . .
H6A H 0.3561 0.0923 0.3963 0.145 Uiso 1 1 calc R U . . .
H6B H 0.3953 0.1203 0.3744 0.145 Uiso 1 1 calc R U . . .
H6C H 0.3477 0.0784 0.3247 0.145 Uiso 1 1 calc R U . . .
C9 C 0.3125(2) 0.1836(2) 0.2659(3) 0.0571(13) Uani 1 1 d . . . . .
C10 C 0.3462(3) 0.2358(3) 0.2827(4) 0.105(3) Uani 1 1 d . . . . .
H11A H 0.3381 0.2531 0.2407 0.157 Uiso 1 1 calc R U . . .
H11B H 0.3865 0.2278 0.3112 0.157 Uiso 1 1 calc R U . . .
H11C H 0.3354 0.2602 0.3069 0.157 Uiso 1 1 calc R U . . .
C11 C 0.3243(3) 0.1449(4) 0.2218(4) 0.100(3) Uani 1 1 d . . . . .
H9A H 0.3056 0.1103 0.2166 0.150 Uiso 1 1 calc R U . . .
H9B H 0.3650 0.1392 0.2442 0.150 Uiso 1 1 calc R U . . .
H9C H 0.3096 0.1610 0.1772 0.150 Uiso 1 1 calc R U . . .
C12 C 0.1746(3) 0.0722(3) 0.0737(3) 0.091(2) Uani 1 1 d D U . . .
C13 C 0.1830(2) 0.0288(2) 0.1234(3) 0.0547(13) Uani 1 1 d . . . . .
C14 C 0.1673(2) -0.0246(2) 0.0973(3) 0.0645(15) Uani 1 1 d . . . . .
H14 H 0.1504 -0.0307 0.0503 0.077 Uiso 1 1 calc R U . . .
C15 C 0.1764(2) -0.0686(2) 0.1404(3) 0.0591(13) Uani 1 1 d . . . . .
C16 C 0.1632(4) -0.1255(3) 0.1085(3) 0.083(2) Uani 1 1 d . . . . .
C17 C 0.0077(3) -0.0410(4) 0.0953(4) 0.088(2) Uani 1 1 d . . . . .
C18 C 0.0617(2) -0.0438(3) 0.1678(3) 0.0620(14) Uani 1 1 d . . . . .
C19 C 0.0655(3) -0.0838(3) 0.2122(3) 0.0723(17) Uani 1 1 d . . . . .
H19 H 0.0334 -0.1055 0.1992 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1154(2) -0.0929(2) 0.2759(3) 0.0573(13) Uani 1 1 d . . . . .
C21 C 0.1141(3) -0.1385(3) 0.3212(4) 0.0763(18) Uani 1 1 d . . . . .
C22 C 0.0834(3) 0.0887(4) 0.3509(4) 0.119(3) Uani 1 1 d D U . . .
F13 F 0.0378(6) 0.0460(6) 0.3088(7) 0.139(4) Uani 0.5 1 d D U P B 1
F14 F 0.0656(8) 0.1345(5) 0.3141(7) 0.119(4) Uani 0.5 1 d D U P B 1
F15 F 0.0834(3) 0.0854(4) 0.4108(4) 0.100(3) Uani 0.5 1 d D U P B 1
F14' F 0.0984(4) 0.1319(5) 0.4026(5) 0.142(4) Uani 0.5 1 d D U P B 2
F15' F 0.0414(6) 0.0554(6) 0.3366(7) 0.131(4) Uani 0.5 1 d D U P B 2
F13' F 0.0607(8) 0.1245(5) 0.2904(6) 0.128(5) Uani 0.5 1 d D U P B 2
C23 C 0.1372(3) 0.0620(3) 0.3599(3) 0.0714(16) Uani 1 1 d . . . . .
C24 C 0.1859(3) 0.0616(3) 0.4242(3) 0.083(2) Uani 1 1 d . . . . .
H24 H 0.1854 0.0784 0.4604 0.100 Uiso 1 1 calc R U . . .
C25 C 0.2366(2) 0.0366(3) 0.4373(3) 0.0616(14) Uani 1 1 d . . . . .
C26 C 0.2884(3) 0.0393(4) 0.5100(3) 0.092(2) Uani 1 1 d . . . . .
C27 C 0.0279(5) 0.2446(5) -0.0722(5) 0.122(3) Uani 1 1 d . . . . .
C28 C 0.0858(3) 0.2667(3) -0.0180(3) 0.0730(17) Uani 1 1 d . . . . .
C29 C 0.1211(3) 0.2855(3) -0.0389(3) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.1094 0.2834 -0.0852 0.109 Uiso 1 1 calc R U . . .
C30 C 0.1747(3) 0.3077(3) 0.0096(3) 0.0756(18) Uani 1 1 d . . . . .
C32 C -0.0193(4) 0.3365(5) 0.1054(6) 0.116(3) Uani 1 1 d . U . . .
C33 C 0.0311(2) 0.3471(3) 0.0974(3) 0.0706(16) Uani 1 1 d . . . . .
C34 C 0.0254(3) 0.3864(3) 0.0520(3) 0.0767(18) Uani 1 1 d . . . . .
H34 H -0.0094 0.4050 0.0263 0.092 Uiso 1 1 calc R U . . .
C35 C 0.0697(3) 0.3994(2) 0.0428(3) 0.0646(15) Uani 1 1 d . . . . .
C36 C 0.0607(3) 0.4448(3) -0.0084(4) 0.089(2) Uani 1 1 d . . . . .
C37 C 0.1759(7) 0.2578(7) 0.3536(9) 0.107(3) Uani 0.5 1 d D U P C 1
F31 F 0.1665(6) 0.2054(5) 0.3279(7) 0.112(3) Uani 0.5 1 d D U P C 1
F32 F 0.1306(5) 0.2673(5) 0.3604(7) 0.109(3) Uani 0.5 1 d D U P C 1
F33 F 0.2282(5) 0.2638(4) 0.4101(5) 0.123(3) Uani 0.5 1 d D U P C 1
C37' C 0.1665(9) 0.2637(8) 0.3360(10) 0.129(5) Uani 0.5 1 d D U P C 2
F31' F 0.1132(7) 0.2326(7) 0.3018(8) 0.183(4) Uani 0.5 1 d D U P C 2
F33' F 0.1967(7) 0.2153(7) 0.3565(8) 0.138(4) Uani 0.5 1 d D U P C 2
F32' F 0.1662(7) 0.2758(6) 0.3947(7) 0.147(4) Uani 0.5 1 d D U P C 2
C38 C 0.1689(3) 0.2998(3) 0.2956(3) 0.0712(17) Uani 1 1 d . . . . .
C39 C 0.1498(3) 0.3530(3) 0.2958(3) 0.0710(16) Uani 1 1 d . . . . .
H39 H 0.1351 0.3610 0.3232 0.085 Uiso 1 1 calc R U . . .
C40 C 0.1523(2) 0.3938(3) 0.2558(3) 0.0631(14) Uani 1 1 d . . . . .
C41 C 0.1353(3) 0.4524(3) 0.2626(4) 0.087(2) Uani 1 1 d . . . . .
F22 F 0.1735(8) 0.3544(7) -0.0829(6) 0.151(5) Uani 0.5 1 d D U P D 1
F23 F 0.2595(5) 0.3045(5) 0.0078(8) 0.134(4) Uani 0.5 1 d D U P D 1
F24 F 0.2348(5) 0.3843(4) 0.0188(5) 0.118(3) Uani 0.5 1 d D U P D 1
F23' F 0.2611(6) 0.3395(8) 0.0189(9) 0.177(5) Uani 0.5 1 d D U P D 2
F22' F 0.2072(5) 0.2921(5) -0.0680(6) 0.135(3) Uani 0.5 1 d D U P D 2
F24' F 0.1861(9) 0.3749(6) -0.0590(9) 0.157(5) Uani 0.5 1 d D U P D 2
C31 C 0.2084(4) 0.3317(5) -0.0189(5) 0.134(3) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.300(3) . ?
Er1 O7 2.308(4) . ?
Er1 O6 2.334(3) . ?
Er1 O3 2.350(3) . ?
Er1 O2 2.361(3) . ?
Er1 O1 2.362(3) . ?
Er1 O8 2.402(3) . ?
Er1 O4 2.506(3) . ?
Er1 N3 2.871(4) . ?
Er2 O12 2.304(4) . ?
Er2 O13 2.319(3) . ?
Er2 O14 2.332(4) . ?
Er2 O15 2.352(4) . ?
Er2 O9 2.360(3) . ?
Er2 O10 2.361(3) . ?
Er2 O11 2.385(4) . ?
Er2 O16 2.523(4) . ?
Er2 N4 2.772(4) . ?
F1 C12 1.475(10) . ?
F2 C12 1.322(14) . ?
F3 C12 1.337(11) . ?
F1' C12 1.325(13) . ?
F2' C12 1.470(11) . ?
F3' C12 1.255(11) . ?
F4 C16 1.327(9) . ?
F5 C16 1.279(8) . ?
F6 C16 1.238(7) . ?
F7 C17 1.291(9) . ?
F8 C17 1.288(8) . ?
F9 C17 1.303(9) . ?
F10 C21 1.306(7) . ?
F11 C21 1.291(7) . ?
F12 C21 1.313(8) . ?
F16 C26 1.236(8) . ?
F17 C26 1.242(10) . ?
F18 C26 1.219(10) . ?
F19 C27 1.262(13) . ?
F20 C27 1.248(11) . ?
F21 C27 1.222(12) . ?
F25 C32 1.280(13) . ?
F26 C32 1.257(10) . ?
F27 C32 1.208(12) . ?
F28 C36 1.300(8) . ?
F29 C36 1.282(9) . ?
F30 C36 1.316(9) . ?
F34 C41 1.299(8) . ?
F35 C41 1.300(8) . ?
F36 C41 1.334(9) . ?
O1 N1 1.279(5) . ?
O2 H2A 0.9599 . ?
O2 H2B 0.9600 . ?
O3 C13 1.247(6) . ?
O4 C15 1.253(6) . ?
O5 C18 1.255(6) . ?
O6 C20 1.236(6) . ?
O7 C23 1.230(7) . ?
O11 C30 1.227(7) . ?
O8 C25 1.228(6) . ?
O12 C28 1.249(7) . ?
O9 N2 1.278(5) . ?
O10 H10A 0.9600 . ?
O10 H10B 0.9598 . ?
O13 C33 1.257(7) . ?
O14 C35 1.264(6) . ?
O15 C38 1.246(7) . ?
O16 C40 1.259(6) . ?
N1 C1 1.355(6) . ?
N1 C6 1.492(6) . ?
N2 C1 1.341(6) . ?
N2 C9 1.530(6) . ?
N3 C2 1.328(6) . ?
N3 C3 1.330(6) . ?
N4 C5 1.350(6) . ?
N4 C2 1.358(6) . ?
C1 C2 1.461(6) . ?
C3 C4 1.372(8) . ?
C3 H1 0.9300 . ?
C4 C5 1.341(8) . ?
C4 H2 0.9300 . ?
C5 H3 0.9300 . ?
C6 C8 1.491(8) . ?
C6 C9 1.534(8) . ?
C6 C7 1.558(9) . ?
C7 H8A 0.9600 . ?
C7 H8B 0.9600 . ?
C7 H8C 0.9600 . ?
C8 H6A 0.9600 . ?
C8 H6B 0.9600 . ?
C8 H6C 0.9600 . ?
C9 C10 1.497(8) . ?
C9 C11 1.535(9) . ?
C10 H11A 0.9600 . ?
C10 H11B 0.9600 . ?
C10 H11C 0.9600 . ?
C11 H9A 0.9600 . ?
C11 H9B 0.9600 . ?
C11 H9C 0.9600 . ?
C12 C13 1.478(8) . ?
C13 C14 1.399(8) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.515(9) . ?
C17 C18 1.527(8) . ?
C18 C19 1.373(8) . ?
C19 C20 1.386(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.532(8) . ?
C22 F15' 1.299(12) . ?
C22 F14 1.325(13) . ?
C22 F15 1.375(10) . ?
C22 F13' 1.465(13) . ?
C22 F14' 1.469(11) . ?
C22 F13 1.511(13) . ?
C22 C23 1.524(9) . ?
C23 C24 1.364(8) . ?
C24 C25 1.397(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.506(8) . ?
C27 C28 1.501(10) . ?
C28 C29 1.369(9) . ?
C29 C30 1.395(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.509(10) . ?
C32 C33 1.512(10) . ?
C33 C34 1.359(9) . ?
C34 C35 1.379(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.532(9) . ?
C37 F33 1.332(15) . ?
C37 F32 1.355(15) . ?
C37 F31 1.370(16) . ?
C37 C38 1.605(17) . ?
C37' C38 1.30(2) . ?
C37' F33' 1.371(17) . ?
C37' F32' 1.381(17) . ?
C37' F31' 1.450(17) . ?
C38 C39 1.398(9) . ?
C39 C40 1.376(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.534(9) . ?
F22 C31 1.368(14) . ?
F23 C31 1.365(13) . ?
F24 C31 1.497(13) . ?
F23' C31 1.242(14) . ?
F22' C31 1.467(12) . ?
F24' C31 1.311(15) . ?

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 Er1 O7 76.68(13) . . ?
O5 Er1 O6 74.51(12) . . ?
O7 Er1 O6 77.63(13) . . ?
O5 Er1 O3 82.12(12) . . ?
O7 Er1 O3 129.00(12) . . ?
O6 Er1 O3 139.08(12) . . ?
O5 Er1 O2 138.62(13) . . ?
O7 Er1 O2 137.08(12) . . ?
O6 Er1 O2 88.88(12) . . ?
O3 Er1 O2 87.01(12) . . ?
O5 Er1 O1 134.70(12) . . ?
O7 Er1 O1 85.80(13) . . ?
O6 Er1 O1 141.76(11) . . ?
O3 Er1 O1 77.22(12) . . ?
O2 Er1 O1 80.17(12) . . ?
O5 Er1 O8 140.09(12) . . ?
O7 Er1 O8 71.86(12) . . ?
O6 Er1 O8 75.27(12) . . ?
O3 Er1 O8 137.25(12) . . ?
O2 Er1 O8 65.31(12) . . ?
O1 Er1 O8 66.83(12) . . ?
O5 Er1 O4 70.11(12) . . ?
O7 Er1 O4 139.13(13) . . ?
O6 Er1 O4 71.16(12) . . ?
O3 Er1 O4 69.46(12) . . ?
O2 Er1 O4 68.68(12) . . ?
O1 Er1 O4 134.79(12) . . ?
O8 Er1 O4 122.47(11) . . ?
O5 Er1 N3 71.32(12) . . ?
O7 Er1 N3 65.41(12) . . ?
O6 Er1 N3 134.08(11) . . ?
O3 Er1 N3 63.94(12) . . ?
O2 Er1 N3 136.85(12) . . ?
O1 Er1 N3 63.40(12) . . ?
O8 Er1 N3 114.90(12) . . ?
O4 Er1 N3 122.15(11) . . ?
O12 Er2 O13 74.62(14) . . ?
O12 Er2 O14 76.57(13) . . ?
O13 Er2 O14 73.96(13) . . ?
O12 Er2 O15 130.00(13) . . ?
O13 Er2 O15 79.52(13) . . ?
O14 Er2 O15 134.86(13) . . ?
O12 Er2 O9 92.79(13) . . ?
O13 Er2 O9 138.21(12) . . ?
O14 Er2 O9 142.58(12) . . ?
O15 Er2 O9 79.06(12) . . ?
O12 Er2 O10 138.06(13) . . ?
O13 Er2 O10 138.73(13) . . ?
O14 Er2 O10 88.75(13) . . ?
O15 Er2 O10 87.79(13) . . ?
O9 Er2 O10 75.39(12) . . ?
O12 Er2 O11 71.26(13) . . ?
O13 Er2 O11 135.80(13) . . ?
O14 Er2 O11 71.47(13) . . ?
O15 Er2 O11 144.61(12) . . ?
O9 Er2 O11 71.14(12) . . ?
O10 Er2 O11 66.83(12) . . ?
O12 Er2 O16 136.35(12) . . ?
O13 Er2 O16 71.68(13) . . ?
O14 Er2 O16 68.10(13) . . ?
O15 Er2 O16 69.19(13) . . ?
O9 Er2 O16 130.86(12) . . ?
O10 Er2 O16 67.10(12) . . ?
O11 Er2 O16 117.81(13) . . ?
O12 Er2 N4 66.16(13) . . ?
O13 Er2 N4 73.50(13) . . ?
O14 Er2 N4 135.54(12) . . ?
O15 Er2 N4 65.76(14) . . ?
O9 Er2 N4 65.05(11) . . ?
O10 Er2 N4 135.35(12) . . ?
O11 Er2 N4 115.35(14) . . ?
O16 Er2 N4 126.71(13) . . ?
N1 O1 Er1 130.1(3) . . ?
Er1 O2 H2A 109.3 . . ?
Er1 O2 H2B 109.3 . . ?
H2A O2 H2B 109.5 . . ?
C13 O3 Er1 132.5(3) . . ?
C15 O4 Er1 128.2(3) . . ?
C18 O5 Er1 134.2(3) . . ?
C20 O6 Er1 132.0(3) . . ?
C23 O7 Er1 135.2(4) . . ?
C30 O11 Er2 132.9(4) . . ?
C25 O8 Er1 132.6(3) . . ?
C28 O12 Er2 136.2(4) . . ?
N2 O9 Er2 130.1(3) . . ?
Er2 O10 H10A 109.4 . . ?
Er2 O10 H10B 109.2 . . ?
H10A O10 H10B 109.5 . . ?
C33 O13 Er2 133.6(4) . . ?
C35 O14 Er2 132.7(4) . . ?
C38 O15 Er2 131.9(4) . . ?
C40 O16 Er2 127.2(4) . . ?
O1 N1 C1 127.3(4) . . ?
O1 N1 C6 120.1(4) . . ?
C1 N1 C6 112.3(4) . . ?
O9 N2 C1 127.5(4) . . ?
O9 N2 C9 120.1(4) . . ?
C1 N2 C9 112.1(4) . . ?
C2 N3 C3 116.8(4) . . ?
C2 N3 Er1 128.0(3) . . ?
C3 N3 Er1 114.4(3) . . ?
C5 N4 C2 114.3(4) . . ?
C5 N4 Er2 115.0(3) . . ?
C2 N4 Er2 130.2(3) . . ?
N2 C1 N1 107.6(4) . . ?
N2 C1 C2 126.8(4) . . ?
N1 C1 C2 125.5(4) . . ?
N3 C2 N4 126.2(4) . . ?
N3 C2 C1 117.7(4) . . ?
N4 C2 C1 116.1(4) . . ?
N3 C3 C4 121.1(5) . . ?
N3 C3 H1 119.5 . . ?
C4 C3 H1 119.5 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H2 120.6 . . ?
C3 C4 H2 120.6 . . ?
C4 C5 N4 122.7(5) . . ?
C4 C5 H3 118.6 . . ?
N4 C5 H3 118.6 . . ?
C8 C6 N1 110.8(5) . . ?
C8 C6 C9 117.6(5) . . ?
N1 C6 C9 101.2(4) . . ?
C8 C6 C7 109.5(6) . . ?
N1 C6 C7 105.5(5) . . ?
C9 C6 C7 111.5(5) . . ?
C6 C7 H8A 109.5 . . ?
C6 C7 H8B 109.5 . . ?
H8A C7 H8B 109.5 . . ?
C6 C7 H8C 109.5 . . ?
H8A C7 H8C 109.5 . . ?
H8B C7 H8C 109.5 . . ?
C6 C8 H6A 109.5 . . ?
C6 C8 H6B 109.5 . . ?
H6A C8 H6B 109.5 . . ?
C6 C8 H6C 109.5 . . ?
H6A C8 H6C 109.5 . . ?
H6B C8 H6C 109.5 . . ?
C10 C9 N2 109.7(5) . . ?
C10 C9 C6 117.3(5) . . ?
N2 C9 C6 99.6(4) . . ?
C10 C9 C11 111.8(6) . . ?
N2 C9 C11 105.7(4) . . ?
C6 C9 C11 111.4(5) . . ?
C9 C10 H11A 109.5 . . ?
C9 C10 H11B 109.5 . . ?
H11A C10 H11B 109.5 . . ?
C9 C10 H11C 109.5 . . ?
H11A C10 H11C 109.5 . . ?
H11B C10 H11C 109.5 . . ?
C9 C11 H9A 109.5 . . ?
C9 C11 H9B 109.5 . . ?
H9A C11 H9B 109.5 . . ?
C9 C11 H9C 109.5 . . ?
H9A C11 H9C 109.5 . . ?
H9B C11 H9C 109.5 . . ?
F3' C12 F1' 121.1(12) . . ?
F2 C12 F3 108.0(9) . . ?
F3' C12 F2' 94.9(9) . . ?
F1' C12 F2' 96.6(9) . . ?
F2 C12 F1 104.1(10) . . ?
F3 C12 F1 97.0(9) . . ?
F3' C12 C13 119.6(8) . . ?
F2 C12 C13 121.4(11) . . ?
F1' C12 C13 113.4(9) . . ?
F3 C12 C13 116.0(6) . . ?
F2' C12 C13 103.1(7) . . ?
F1 C12 C13 106.8(6) . . ?
O3 C13 C14 127.4(5) . . ?
O3 C13 C12 115.9(5) . . ?
C14 C13 C12 116.7(5) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O4 C15 C14 127.3(5) . . ?
O4 C15 C16 115.6(5) . . ?
C14 C15 C16 117.1(5) . . ?
F6 C16 F5 111.1(8) . . ?
F6 C16 F4 105.7(8) . . ?
F5 C16 F4 100.0(6) . . ?
F6 C16 C15 116.1(6) . . ?
F5 C16 C15 112.9(6) . . ?
F4 C16 C15 109.6(6) . . ?
F8 C17 F7 106.3(8) . . ?
F8 C17 F9 108.9(7) . . ?
F7 C17 F9 106.0(7) . . ?
F8 C17 C18 112.1(6) . . ?
F7 C17 C18 113.3(6) . . ?
F9 C17 C18 110.0(7) . . ?
O5 C18 C19 127.1(5) . . ?
O5 C18 C17 114.0(5) . . ?
C19 C18 C17 118.9(6) . . ?
C18 C19 C20 122.3(5) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O6 C20 C19 128.3(5) . . ?
O6 C20 C21 114.3(5) . . ?
C19 C20 C21 117.4(5) . . ?
F11 C21 F10 107.7(7) . . ?
F11 C21 F12 107.4(6) . . ?
F10 C21 F12 103.7(6) . . ?
F11 C21 C20 114.5(6) . . ?
F10 C21 C20 111.6(5) . . ?
F12 C21 C20 111.2(6) . . ?
F14 C22 F15 119.1(10) . . ?
F15' C22 F13' 105.2(10) . . ?
F15' C22 F14' 118.5(9) . . ?
F13' C22 F14' 97.5(9) . . ?
F14 C22 F13 105.9(10) . . ?
F15 C22 F13 98.9(8) . . ?
F15' C22 C23 115.8(10) . . ?
F14 C22 C23 116.4(10) . . ?
F15 C22 C23 111.0(7) . . ?
F13' C22 C23 105.8(9) . . ?
F14' C22 C23 111.2(7) . . ?
F13 C22 C23 102.0(8) . . ?
O7 C23 C24 128.4(5) . . ?
O7 C23 C22 113.5(6) . . ?
C24 C23 C22 118.1(6) . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
O8 C25 C24 126.3(5) . . ?
O8 C25 C26 116.1(5) . . ?
C24 C25 C26 117.6(6) . . ?
F18 C26 F16 106.7(9) . . ?
F18 C26 F17 100.0(9) . . ?
F16 C26 F17 104.6(9) . . ?
F18 C26 C25 114.8(8) . . ?
F16 C26 C25 116.4(7) . . ?
F17 C26 C25 112.6(7) . . ?
F21 C27 F20 107.3(11) . . ?
F21 C27 F19 99.9(12) . . ?
F20 C27 F19 102.8(10) . . ?
F21 C27 C28 112.8(9) . . ?
F20 C27 C28 118.5(10) . . ?
F19 C27 C28 113.6(10) . . ?
O12 C28 C29 128.0(6) . . ?
O12 C28 C27 114.2(7) . . ?
C29 C28 C27 117.8(7) . . ?
C28 C29 C30 119.6(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
O11 C30 C29 128.3(6) . . ?
O11 C30 C31 115.8(6) . . ?
C29 C30 C31 115.9(6) . . ?
F27 C32 F26 109.1(10) . . ?
F27 C32 F25 100.9(11) . . ?
F26 C32 F25 101.9(10) . . ?
F27 C32 C33 115.0(9) . . ?
F26 C32 C33 115.9(9) . . ?
F25 C32 C33 112.1(9) . . ?
O13 C33 C34 128.6(6) . . ?
O13 C33 C32 113.1(7) . . ?
C34 C33 C32 118.4(6) . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
O14 C35 C34 127.7(5) . . ?
O14 C35 C36 112.9(6) . . ?
C34 C35 C36 119.3(6) . . ?
F29 C36 F28 107.1(7) . . ?
F29 C36 F30 105.8(8) . . ?
F28 C36 F30 106.6(7) . . ?
F29 C36 C35 111.8(6) . . ?
F28 C36 C35 113.8(7) . . ?
F30 C36 C35 111.3(7) . . ?
F33 C37 F32 116.7(14) . . ?
F33 C37 F31 112.2(15) . . ?
F32 C37 F31 103.5(14) . . ?
F33 C37 C38 108.9(11) . . ?
F32 C37 C38 106.1(12) . . ?
F31 C37 C38 109.0(12) . . ?
C38 C37' F33' 124.7(17) . . ?
C38 C37' F32' 125.2(17) . . ?
F33' C37' F32' 99.6(17) . . ?
C38 C37' F31' 112.9(15) . . ?
F33' C37' F31' 89.4(15) . . ?
F32' C37' F31' 96.3(17) . . ?
O15 C38 C37' 114.3(10) . . ?
O15 C38 C39 128.2(6) . . ?
C37' C38 C39 117.4(10) . . ?
O15 C38 C37 113.9(8) . . ?
C39 C38 C37 117.8(8) . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
O16 C40 C39 127.4(6) . . ?
O16 C40 C41 114.2(6) . . ?
C39 C40 C41 118.4(6) . . ?
F34 C41 F35 110.1(6) . . ?
F34 C41 F36 106.4(6) . . ?
F35 C41 F36 105.8(7) . . ?
F34 C41 C40 113.6(7) . . ?
F35 C41 C40 110.6(6) . . ?
F36 C41 C40 110.1(6) . . ?
F23' C31 F24' 107.6(15) . . ?
F23 C31 F22 129.8(13) . . ?
F23' C31 F22' 100.1(14) . . ?
F24' C31 F22' 100.3(11) . . ?
F23 C31 F24 95.2(9) . . ?
F22 C31 F24 96.9(11) . . ?
F23' C31 C30 120.9(11) . . ?
F24' C31 C30 116.5(14) . . ?
F23 C31 C30 109.9(9) . . ?
F22 C31 C30 112.3(11) . . ?
F22' C31 C30 108.1(8) . . ?
F24 C31 C30 107.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 N1 C1 55.5(6) . . . . ?
Er1 O1 N1 C6 -132.2(4) . . . . ?
Er2 O9 N2 C1 52.8(6) . . . . ?
Er2 O9 N2 C9 -134.6(4) . . . . ?
O9 N2 C1 N1 -178.4(4) . . . . ?
C9 N2 C1 N1 8.5(5) . . . . ?
O9 N2 C1 C2 1.1(8) . . . . ?
C9 N2 C1 C2 -172.1(5) . . . . ?
O1 N1 C1 N2 -177.1(4) . . . . ?
C6 N1 C1 N2 10.1(6) . . . . ?
O1 N1 C1 C2 3.4(8) . . . . ?
C6 N1 C1 C2 -169.4(5) . . . . ?
C3 N3 C2 N4 -2.2(8) . . . . ?
Er1 N3 C2 N4 166.4(4) . . . . ?
C3 N3 C2 C1 178.9(5) . . . . ?
Er1 N3 C2 C1 -12.4(6) . . . . ?
C5 N4 C2 N3 -1.5(8) . . . . ?
Er2 N4 C2 N3 169.5(4) . . . . ?
C5 N4 C2 C1 177.3(5) . . . . ?
Er2 N4 C2 C1 -11.7(7) . . . . ?
N2 C1 C2 N3 162.1(5) . . . . ?
N1 C1 C2 N3 -18.5(7) . . . . ?
N2 C1 C2 N4 -16.8(7) . . . . ?
N1 C1 C2 N4 162.6(5) . . . . ?
C2 N3 C3 C4 4.7(9) . . . . ?
Er1 N3 C3 C4 -165.5(5) . . . . ?
N3 C3 C4 C5 -3.4(10) . . . . ?
C3 C4 C5 N4 -0.7(11) . . . . ?
C2 N4 C5 C4 3.0(9) . . . . ?
Er2 N4 C5 C4 -169.5(6) . . . . ?
O1 N1 C6 C8 37.8(7) . . . . ?
C1 N1 C6 C8 -148.8(5) . . . . ?
O1 N1 C6 C9 163.2(4) . . . . ?
C1 N1 C6 C9 -23.4(6) . . . . ?
O1 N1 C6 C7 -80.6(6) . . . . ?
C1 N1 C6 C7 92.8(5) . . . . ?
O9 N2 C9 C10 40.5(7) . . . . ?
C1 N2 C9 C10 -145.8(5) . . . . ?
O9 N2 C9 C6 164.2(4) . . . . ?
C1 N2 C9 C6 -22.1(5) . . . . ?
O9 N2 C9 C11 -80.2(6) . . . . ?
C1 N2 C9 C11 93.5(6) . . . . ?
C8 C6 C9 C10 -96.2(7) . . . . ?
N1 C6 C9 C10 143.1(5) . . . . ?
C7 C6 C9 C10 31.3(7) . . . . ?
C8 C6 C9 N2 145.5(5) . . . . ?
N1 C6 C9 N2 24.8(5) . . . . ?
C7 C6 C9 N2 -86.9(5) . . . . ?
C8 C6 C9 C11 34.3(7) . . . . ?
N1 C6 C9 C11 -86.4(5) . . . . ?
C7 C6 C9 C11 161.9(5) . . . . ?
Er1 O3 C13 C14 -28.3(8) . . . . ?
Er1 O3 C13 C12 149.9(5) . . . . ?
F3' C12 C13 O3 -20.4(13) . . . . ?
F2 C12 C13 O3 161.2(9) . . . . ?
F1' C12 C13 O3 -173.7(9) . . . . ?
F3 C12 C13 O3 26.8(12) . . . . ?
F2' C12 C13 O3 83.1(8) . . . . ?
F1 C12 C13 O3 -79.9(7) . . . . ?
F3' C12 C13 C14 158.1(11) . . . . ?
F2 C12 C13 C14 -20.3(12) . . . . ?
F1' C12 C13 C14 4.7(12) . . . . ?
F3 C12 C13 C14 -154.8(9) . . . . ?
F2' C12 C13 C14 -98.5(8) . . . . ?
F1 C12 C13 C14 98.5(7) . . . . ?
O3 C13 C14 C15 -5.4(9) . . . . ?
C12 C13 C14 C15 176.4(6) . . . . ?
Er1 O4 C15 C14 24.9(8) . . . . ?
Er1 O4 C15 C16 -155.7(5) . . . . ?
C13 C14 C15 O4 5.0(10) . . . . ?
C13 C14 C15 C16 -174.4(6) . . . . ?
O4 C15 C16 F6 179.9(8) . . . . ?
C14 C15 C16 F6 -0.6(11) . . . . ?
O4 C15 C16 F5 -50.1(9) . . . . ?
C14 C15 C16 F5 129.4(7) . . . . ?
O4 C15 C16 F4 60.4(8) . . . . ?
C14 C15 C16 F4 -120.1(7) . . . . ?
Er1 O5 C18 C19 -0.8(10) . . . . ?
Er1 O5 C18 C17 -178.5(5) . . . . ?
F8 C17 C18 O5 -156.4(7) . . . . ?
F7 C17 C18 O5 -36.1(9) . . . . ?
F9 C17 C18 O5 82.3(8) . . . . ?
F8 C17 C18 C19 25.6(11) . . . . ?
F7 C17 C18 C19 146.0(7) . . . . ?
F9 C17 C18 C19 -95.6(8) . . . . ?
O5 C18 C19 C20 -5.0(11) . . . . ?
C17 C18 C19 C20 172.7(6) . . . . ?
Er1 O6 C20 C19 14.6(9) . . . . ?
Er1 O6 C20 C21 -167.2(4) . . . . ?
C18 C19 C20 O6 -2.4(11) . . . . ?
C18 C19 C20 C21 179.5(6) . . . . ?
O6 C20 C21 F11 -173.2(7) . . . . ?
C19 C20 C21 F11 5.2(10) . . . . ?
O6 C20 C21 F10 -50.5(8) . . . . ?
C19 C20 C21 F10 127.9(6) . . . . ?
O6 C20 C21 F12 64.8(7) . . . . ?
C19 C20 C21 F12 -116.8(7) . . . . ?
Er1 O7 C23 C24 -11.7(12) . . . . ?
Er1 O7 C23 C22 167.9(5) . . . . ?
F15' C22 C23 O7 68.9(11) . . . . ?
F14 C22 C23 O7 -67.4(12) . . . . ?
F15 C22 C23 O7 151.9(8) . . . . ?
F13' C22 C23 O7 -47.1(10) . . . . ?
F14' C22 C23 O7 -151.9(8) . . . . ?
F13 C22 C23 O7 47.4(9) . . . . ?
F15' C22 C23 C24 -111.4(10) . . . . ?
F14 C22 C23 C24 112.3(10) . . . . ?
F15 C22 C23 C24 -28.4(11) . . . . ?
F13' C22 C23 C24 132.6(9) . . . . ?
F14' C22 C23 C24 27.7(11) . . . . ?
F13 C22 C23 C24 -133.0(9) . . . . ?
O7 C23 C24 C25 -2.2(13) . . . . ?
C22 C23 C24 C25 178.1(7) . . . . ?
Er1 O8 C25 C24 19.2(9) . . . . ?
Er1 O8 C25 C26 -161.9(5) . . . . ?
C23 C24 C25 O8 -2.2(12) . . . . ?
C23 C24 C25 C26 178.9(8) . . . . ?
O8 C25 C26 F18 -50.8(11) . . . . ?
C24 C25 C26 F18 128.3(9) . . . . ?
O8 C25 C26 F16 -176.4(9) . . . . ?
C24 C25 C26 F16 2.6(13) . . . . ?
O8 C25 C26 F17 62.8(11) . . . . ?
C24 C25 C26 F17 -118.2(9) . . . . ?
Er2 O12 C28 C29 14.0(11) . . . . ?
Er2 O12 C28 C27 -166.0(6) . . . . ?
F21 C27 C28 O12 62.0(14) . . . . ?
F20 C27 C28 O12 -171.5(10) . . . . ?
F19 C27 C28 O12 -50.7(14) . . . . ?
F21 C27 C28 C29 -118.0(12) . . . . ?
F20 C27 C28 C29 8.5(16) . . . . ?
F19 C27 C28 C29 129.3(12) . . . . ?
O12 C28 C29 C30 -1.6(12) . . . . ?
C27 C28 C29 C30 178.4(8) . . . . ?
Er2 O11 C30 C29 -20.1(11) . . . . ?
Er2 O11 C30 C31 160.2(6) . . . . ?
C28 C29 C30 O11 5.3(13) . . . . ?
C28 C29 C30 C31 -175.0(8) . . . . ?
Er2 O13 C33 C34 -3.8(11) . . . . ?
Er2 O13 C33 C32 175.4(6) . . . . ?
F27 C32 C33 O13 53.4(14) . . . . ?
F26 C32 C33 O13 -177.6(9) . . . . ?
F25 C32 C33 O13 -61.1(12) . . . . ?
F27 C32 C33 C34 -127.3(11) . . . . ?
F26 C32 C33 C34 1.7(15) . . . . ?
F25 C32 C33 C34 118.2(10) . . . . ?
O13 C33 C34 C35 -2.3(12) . . . . ?
C32 C33 C34 C35 178.5(8) . . . . ?
Er2 O14 C35 C34 13.7(9) . . . . ?
Er2 O14 C35 C36 -170.0(4) . . . . ?
C33 C34 C35 O14 -2.8(11) . . . . ?
C33 C34 C35 C36 -178.9(7) . . . . ?
O14 C35 C36 F29 48.0(9) . . . . ?
C34 C35 C36 F29 -135.4(7) . . . . ?
O14 C35 C36 F28 169.5(6) . . . . ?
C34 C35 C36 F28 -13.9(10) . . . . ?
O14 C35 C36 F30 -70.1(8) . . . . ?
C34 C35 C36 F30 106.6(8) . . . . ?
Er2 O15 C38 C37' 147.4(11) . . . . ?
Er2 O15 C38 C39 -28.2(10) . . . . ?
Er2 O15 C38 C37 156.9(7) . . . . ?
F33' C37' C38 O15 22(2) . . . . ?
F32' C37' C38 O15 159.9(17) . . . . ?
F31' C37' C38 O15 -83.8(17) . . . . ?
F33' C37' C38 C39 -161.6(16) . . . . ?
F32' C37' C38 C39 -24(3) . . . . ?
F31' C37' C38 C39 92.3(16) . . . . ?
F33 C37 C38 O15 88.4(13) . . . . ?
F32 C37 C38 O15 -145.2(11) . . . . ?
F31 C37 C38 O15 -34.3(14) . . . . ?
F33 C37 C38 C39 -87.1(12) . . . . ?
F32 C37 C38 C39 39.3(15) . . . . ?
F31 C37 C38 C39 150.2(11) . . . . ?
O15 C38 C39 C40 -6.1(11) . . . . ?
C37' C38 C39 C40 178.5(12) . . . . ?
C37 C38 C39 C40 168.7(8) . . . . ?
Er2 O16 C40 C39 27.1(8) . . . . ?
Er2 O16 C40 C41 -153.6(4) . . . . ?
C38 C39 C40 O16 4.2(10) . . . . ?
C38 C39 C40 C41 -175.0(6) . . . . ?
O16 C40 C41 F34 172.7(6) . . . . ?
C39 C40 C41 F34 -7.9(9) . . . . ?
O16 C40 C41 F35 48.4(9) . . . . ?
C39 C40 C41 F35 -132.2(7) . . . . ?
O16 C40 C41 F36 -68.1(8) . . . . ?
C39 C40 C41 F36 111.3(7) . . . . ?
O11 C30 C31 F23' 18.4(19) . . . . ?
C29 C30 C31 F23' -161.4(16) . . . . ?
O11 C30 C31 F24' -115.5(12) . . . . ?
C29 C30 C31 F24' 64.8(14) . . . . ?
O11 C30 C31 F23 60.3(12) . . . . ?
C29 C30 C31 F23 -119.4(10) . . . . ?
O11 C30 C31 F22 -147.5(11) . . . . ?
C29 C30 C31 F22 32.8(15) . . . . ?
O11 C30 C31 F22' 132.6(8) . . . . ?
C29 C30 C31 F22' -47.1(11) . . . . ?
O11 C30 C31 F24 -42.1(11) . . . . ?
C29 C30 C31 F24 138.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H9C F22' 0.96 2.56 3.503(13) 168.0 7
C11 H9C F22 0.96 2.47 3.218(18) 134.5 7
C10 H11B F21 0.96 2.59 3.491(8) 155.8 8_556
C5 H3 O13 0.93 2.49 2.987(7) 114.0 .
C3 H1 F15' 0.93 2.60 3.353(15) 138.1 2
C3 H1 O5 0.93 2.45 2.947(7) 113.1 .
O10 H10B O6 0.96 2.52 3.072(5) 116.7 4
O10 H10B F10 0.96 2.56 3.143(5) 119.5 4
O2 H2A O16 0.96 2.01 2.864(5) 147.0 4_545
O2 H2A O10 0.96 2.63 3.210(5) 119.1 4_545
C11 H9C F22' 0.96 2.56 3.503(13) 168.0 7
C11 H9C F22 0.96 2.47 3.218(18) 134.5 7
C10 H11B F21 0.96 2.59 3.491(8) 155.8 8_556
C5 H3 O13 0.93 2.49 2.987(7) 114.0 .
C5 H3 O12 0.93 2.46 2.907(7) 109.7 .
C3 H1 F15' 0.93 2.60 3.353(15) 138.1 2
C3 H1 O5 0.93 2.45 2.947(7) 113.1 .
O10 H10B O6 0.96 2.52 3.072(5) 116.7 4
O10 H10B F10 0.96 2.56 3.143(5) 119.5 4
O2 H2A O16 0.96 2.01 2.864(5) 147.0 4_545
O2 H2A O10 0.96 2.63 3.210(5) 119.1 4_545

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.095



###END
####################################################################### 
# 
# 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_1538978
_database_code_depnum_ccdc_archive 'CCDC 1538978'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(NIT-2-Pm)Er(hfac)3]0.5(C7H16)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H26 Er F18 N4 O8'
_chemical_formula_weight         1073.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.4699(19)
_cell_length_b                   12.4439(15)
_cell_length_c                   21.111(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.655(2)
_cell_angle_gamma                90
_cell_volume                     4074.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.59
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.191
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27028
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9428
_reflns_number_gt                7754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9428
_refine_ls_number_parameters     572
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.56880(2) 0.93644(2) 0.80197(2) 0.04584(9) Uani 1 1 d . . . . .
F1 F 0.8939(3) 0.8969(6) 0.9255(3) 0.155(2) Uani 1 1 d . U . . .
F2 F 0.8261(3) 0.8055(4) 0.9672(3) 0.159(2) Uani 1 1 d . U . . .
F3 F 0.8814(4) 0.9469(4) 1.0141(3) 0.201(4) Uani 1 1 d . U . . .
F4 F 0.7390(3) 1.2779(3) 0.9755(2) 0.1304(16) Uani 1 1 d . U . . .
F5 F 0.6031(3) 1.2609(3) 0.9455(2) 0.1146(13) Uani 1 1 d . U . . .
F6 F 0.6614(3) 1.3123(2) 0.87555(19) 0.1056(11) Uani 1 1 d . U . . .
F7 F 0.5206(12) 0.6042(11) 0.9673(8) 0.138(4) Uani 0.5 1 d D U P A 1
F8 F 0.6381(9) 0.6176(14) 0.9491(12) 0.200(6) Uani 0.5 1 d D U P A 1
F9 F 0.516(2) 0.5713(18) 0.8625(12) 0.305(16) Uani 0.5 1 d D U P A 1
F10 F 0.3275(7) 0.8909(9) 0.9345(6) 0.115(4) Uani 0.5 1 d D U P B 1
F11 F 0.3132(7) 0.9933(12) 0.8543(5) 0.131(3) Uani 0.5 1 d D U P B 1
F12 F 0.4028(10) 1.0463(13) 0.9491(10) 0.159(6) Uani 0.5 1 d D U P B 1
F9' F 0.4785(10) 0.5763(10) 0.9141(12) 0.172(6) Uani 0.5 1 d D U P A 2
F8' F 0.5822(10) 0.5704(6) 0.8860(8) 0.122(3) Uani 0.5 1 d D U P A 2
F7' F 0.5958(18) 0.6293(16) 0.9873(8) 0.215(7) Uani 0.5 1 d D U P A 2
F10' F 0.4002(8) 0.9614(12) 0.9849(5) 0.142(4) Uani 0.5 1 d D U P B 2
F11' F 0.3669(12) 1.0623(10) 0.9035(11) 0.146(5) Uani 0.5 1 d D U P B 2
F12' F 0.3020(8) 0.9201(15) 0.8950(12) 0.185(7) Uani 0.5 1 d D U P B 2
F13 F 0.6050(5) 0.6098(5) 0.6456(3) 0.181(3) Uani 1 1 d . U . . .
F14 F 0.6787(3) 0.7367(6) 0.6573(3) 0.208(3) Uani 1 1 d . U . . .
F15 F 0.5672(4) 0.7250(6) 0.5761(2) 0.179(3) Uani 1 1 d . U . . .
F16 F 0.3130(4) 0.6839(7) 0.7248(5) 0.238(4) Uani 1 1 d . U . . .
F17 F 0.2946(3) 0.6932(7) 0.6265(4) 0.241(4) Uani 1 1 d . U . . .
F18 F 0.2733(3) 0.8247(7) 0.6828(5) 0.228(4) Uani 1 1 d . U . . .
O1 O 0.47767(17) 1.0449(2) 0.72381(16) 0.0595(7) Uani 1 1 d . . . . .
O2 O 0.5997(2) 1.3779(3) 0.7191(2) 0.0837(10) Uani 1 1 d . . . . .
O3 O 0.70819(18) 0.9127(2) 0.87143(15) 0.0585(7) Uani 1 1 d . . . . .
O4 O 0.61056(18) 1.1003(2) 0.85661(14) 0.0571(6) Uani 1 1 d . . . . .
O5 O 0.5739(2) 0.7799(3) 0.86288(18) 0.0764(9) Uani 1 1 d . . . . .
O6 O 0.4822(2) 0.9671(3) 0.86448(16) 0.0671(7) Uani 1 1 d . . . . .
O7 O 0.59658(18) 0.8232(2) 0.72736(14) 0.0550(6) Uani 1 1 d . . . . .
O8 O 0.44095(18) 0.8446(3) 0.74737(17) 0.0667(8) Uani 1 1 d . . . . .
N1 N 0.4885(2) 1.1484(3) 0.71872(17) 0.0548(8) Uani 1 1 d . . . . .
N2 N 0.5449(2) 1.3044(3) 0.7130(2) 0.0630(8) Uani 1 1 d . . . . .
N3 N 0.65528(19) 1.0441(2) 0.74124(17) 0.0489(7) Uani 1 1 d . . . . .
N4 N 0.6810(2) 1.1982(3) 0.68333(19) 0.0633(8) Uani 1 1 d . . . . .
C1 C 0.5589(2) 1.1964(3) 0.71750(19) 0.0517(8) Uani 1 1 d . . . . .
C2 C 0.6375(2) 1.1433(3) 0.71470(18) 0.0488(8) Uani 1 1 d . . . . .
C3 C 0.7253(2) 0.9982(3) 0.7327(2) 0.0564(9) Uani 1 1 d . . . . .
H2 H 0.7413 0.9296 0.7498 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7735(3) 1.0484(4) 0.7000(3) 0.0624(11) Uani 1 1 d . . . . .
H3 H 0.8215 1.0154 0.6948 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7482(3) 1.1498(4) 0.6752(2) 0.0685(11) Uani 1 1 d . . . . .
H4 H 0.7793 1.1852 0.6521 0.082 Uiso 1 1 calc R U . . .
C6 C 0.4178(3) 1.2255(4) 0.7190(3) 0.0774(13) Uani 1 1 d . . . . .
C7 C 0.3328(3) 1.1796(6) 0.6741(5) 0.126(3) Uani 1 1 d . . . . .
H10A H 0.2873 1.2297 0.6711 0.189 Uiso 1 1 calc R U . . .
H10B H 0.3216 1.1131 0.6927 0.189 Uiso 1 1 calc R U . . .
H10C H 0.3355 1.1669 0.6300 0.189 Uiso 1 1 calc R U . . .
C8 C 0.4205(4) 1.2304(6) 0.7924(3) 0.113(2) Uani 1 1 d . . . . .
H11A H 0.4144 1.1592 0.8077 0.169 Uiso 1 1 calc R U . . .
H11B H 0.3742 1.2747 0.7953 0.169 Uiso 1 1 calc R U . . .
H11C H 0.4745 1.2603 0.8200 0.169 Uiso 1 1 calc R U . . .
C9 C 0.4501(3) 1.3289(5) 0.6949(3) 0.0789(15) Uani 1 1 d . . . . .
C10 C 0.4389(5) 1.4313(5) 0.7281(7) 0.139(3) Uani 1 1 d . . . . .
H8A H 0.4512 1.4189 0.7753 0.209 Uiso 1 1 calc R U . . .
H8B H 0.3806 1.4561 0.7084 0.209 Uiso 1 1 calc R U . . .
H8C H 0.4777 1.4847 0.7220 0.209 Uiso 1 1 calc R U . . .
C11 C 0.4172(4) 1.3402(8) 0.6176(4) 0.137(3) Uani 1 1 d . . . . .
H9A H 0.4315 1.2767 0.5979 0.206 Uiso 1 1 calc R U . . .
H9B H 0.4437 1.4015 0.6051 0.206 Uiso 1 1 calc R U . . .
H9C H 0.3557 1.3496 0.6018 0.206 Uiso 1 1 calc R U . . .
C12 C 0.6011(4) 0.7153(5) 0.6384(3) 0.0802(13) Uani 1 1 d . U . . .
C13 C 0.5522(3) 0.7652(4) 0.6801(2) 0.0607(10) Uani 1 1 d . . . . .
C14 C 0.4664(3) 0.7439(5) 0.6625(3) 0.0901(17) Uani 1 1 d . . . . .
H14 H 0.4403 0.7010 0.6251 0.108 Uiso 1 1 calc R U . . .
C15 C 0.4174(3) 0.7838(5) 0.6982(3) 0.0756(14) Uani 1 1 d . . . . .
C16 C 0.3228(5) 0.7530(9) 0.6770(5) 0.134(3) Uani 1 1 d . . . . .
C22 C 0.8409(4) 0.9079(5) 0.9599(3) 0.0791(14) Uani 1 1 d . . . . .
C23 C 0.7585(3) 0.9663(4) 0.91905(19) 0.0546(8) Uani 1 1 d . . . . .
C24 C 0.7486(3) 1.0689(3) 0.9383(2) 0.0625(11) Uani 1 1 d . . . . .
H24 H 0.7915 1.0991 0.9747 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6746(3) 1.1300(3) 0.90398(19) 0.0530(8) Uani 1 1 d . . . . .
C26 C 0.6705(3) 1.2462(4) 0.9266(3) 0.0721(12) Uani 1 1 d . . . . .
C27 C 0.5508(7) 0.6307(7) 0.9219(5) 0.134(3) Uani 1 1 d D . . . .
C28 C 0.5297(4) 0.7453(4) 0.8962(3) 0.0813(14) Uani 1 1 d . . . . .
C29 C 0.4656(4) 0.8001(5) 0.9121(3) 0.0863(15) Uani 1 1 d . . . . .
H29 H 0.4344 0.7643 0.9350 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4472(3) 0.9066(5) 0.8946(3) 0.0738(12) Uani 1 1 d . . . . .
C31 C 0.3764(5) 0.9600(6) 0.9141(4) 0.110(2) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.265(3) . ?
Er1 O7 2.272(3) . ?
Er1 O6 2.277(3) . ?
Er1 O3 2.290(3) . ?
Er1 O5 2.320(3) . ?
Er1 O4 2.330(3) . ?
Er1 O8 2.332(3) . ?
Er1 N3 2.588(3) . ?
F1 C22 1.316(8) . ?
F2 C22 1.316(7) . ?
F3 C22 1.216(7) . ?
F4 C26 1.307(6) . ?
F5 C26 1.314(6) . ?
F6 C26 1.323(6) . ?
F7 C27 1.262(12) . ?
F8 C27 1.366(14) . ?
F9 C27 1.403(17) . ?
F10 C31 1.344(10) . ?
F11 C31 1.402(11) . ?
F12 C31 1.294(13) . ?
F9' C27 1.332(13) . ?
F8' C27 1.292(12) . ?
F7' C27 1.330(15) . ?
F10' C31 1.412(11) . ?
F11' C31 1.294(12) . ?
F12' C31 1.255(12) . ?
F13 C12 1.321(8) . ?
F14 C12 1.234(7) . ?
F15 C12 1.249(6) . ?
F16 C16 1.375(13) . ?
F17 C16 1.254(9) . ?
F18 C16 1.242(10) . ?
O1 N1 1.309(4) . ?
O2 N2 1.261(5) . ?
O3 C23 1.257(5) . ?
O4 C25 1.241(5) . ?
O5 C28 1.245(5) . ?
O6 C30 1.246(6) . ?
O7 C13 1.249(5) . ?
O8 C15 1.237(6) . ?
N1 C1 1.312(5) . ?
N1 C6 1.510(6) . ?
N2 C1 1.362(5) . ?
N2 C9 1.507(6) . ?
N3 C2 1.347(5) . ?
N3 C3 1.353(5) . ?
N4 C2 1.318(5) . ?
N4 C5 1.321(6) . ?
C1 C2 1.472(5) . ?
C3 C4 1.365(6) . ?
C3 H2 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C7 1.514(8) . ?
C6 C8 1.537(8) . ?
C6 C9 1.543(8) . ?
C7 H10A 0.9600 . ?
C7 H10B 0.9600 . ?
C7 H10C 0.9600 . ?
C8 H11A 0.9600 . ?
C8 H11B 0.9600 . ?
C8 H11C 0.9600 . ?
C9 C10 1.496(9) . ?
C9 C11 1.542(9) . ?
C10 H8A 0.9600 . ?
C10 H8B 0.9600 . ?
C10 H8C 0.9600 . ?
C11 H9A 0.9600 . ?
C11 H9B 0.9600 . ?
C11 H9C 0.9600 . ?
C12 C13 1.513(6) . ?
C13 C14 1.360(6) . ?
C14 C15 1.368(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.518(8) . ?
C22 C23 1.526(6) . ?
C23 C24 1.366(6) . ?
C24 C25 1.412(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.532(6) . ?
C27 C28 1.524(10) . ?
C28 C29 1.389(7) . ?
C29 C30 1.381(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.515(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O7 95.93(12) . . ?
O1 Er1 O6 86.07(12) . . ?
O7 Er1 O6 144.80(11) . . ?
O1 Er1 O3 145.00(10) . . ?
O7 Er1 O3 88.38(10) . . ?
O6 Er1 O3 109.80(11) . . ?
O1 Er1 O5 142.71(12) . . ?
O7 Er1 O5 83.41(11) . . ?
O6 Er1 O5 74.49(12) . . ?
O3 Er1 O5 72.27(12) . . ?
O1 Er1 O4 81.48(10) . . ?
O7 Er1 O4 142.32(10) . . ?
O6 Er1 O4 72.80(11) . . ?
O3 Er1 O4 74.36(10) . . ?
O5 Er1 O4 120.72(12) . . ?
O1 Er1 O8 70.44(11) . . ?
O7 Er1 O8 73.27(10) . . ?
O6 Er1 O8 74.42(11) . . ?
O3 Er1 O8 142.90(10) . . ?
O5 Er1 O8 73.77(13) . . ?
O4 Er1 O8 137.82(10) . . ?
O1 Er1 N3 70.78(10) . . ?
O7 Er1 N3 72.84(10) . . ?
O6 Er1 N3 139.15(10) . . ?
O3 Er1 N3 77.51(11) . . ?
O5 Er1 N3 141.83(11) . . ?
O4 Er1 N3 70.86(10) . . ?
O8 Er1 N3 124.40(11) . . ?
N1 O1 Er1 124.8(2) . . ?
C23 O3 Er1 133.9(3) . . ?
C25 O4 Er1 133.5(3) . . ?
C28 O5 Er1 133.1(3) . . ?
C30 O6 Er1 133.0(3) . . ?
C13 O7 Er1 135.4(3) . . ?
C15 O8 Er1 133.7(3) . . ?
O1 N1 C1 126.5(3) . . ?
O1 N1 C6 119.8(3) . . ?
C1 N1 C6 113.5(4) . . ?
O2 N2 C1 127.5(3) . . ?
O2 N2 C9 121.6(4) . . ?
C1 N2 C9 110.8(4) . . ?
C2 N3 C3 114.1(3) . . ?
C2 N3 Er1 127.0(2) . . ?
C3 N3 Er1 118.9(2) . . ?
C2 N4 C5 116.8(4) . . ?
N1 C1 N2 108.7(3) . . ?
N1 C1 C2 126.3(4) . . ?
N2 C1 C2 124.8(3) . . ?
N4 C2 N3 127.2(3) . . ?
N4 C2 C1 115.0(3) . . ?
N3 C2 C1 117.7(3) . . ?
N3 C3 C4 122.7(4) . . ?
N3 C3 H2 118.6 . . ?
C4 C3 H2 118.6 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 H3 121.3 . . ?
C5 C4 H3 121.3 . . ?
N4 C5 C4 121.9(4) . . ?
N4 C5 H4 119.1 . . ?
C4 C5 H4 119.1 . . ?
N1 C6 C7 108.1(5) . . ?
N1 C6 C8 105.6(4) . . ?
C7 C6 C8 110.6(6) . . ?
N1 C6 C9 100.2(4) . . ?
C7 C6 C9 117.2(5) . . ?
C8 C6 C9 113.8(6) . . ?
C6 C7 H10A 109.5 . . ?
C6 C7 H10B 109.5 . . ?
H10A C7 H10B 109.5 . . ?
C6 C7 H10C 109.5 . . ?
H10A C7 H10C 109.5 . . ?
H10B C7 H10C 109.5 . . ?
C6 C8 H11A 109.5 . . ?
C6 C8 H11B 109.5 . . ?
H11A C8 H11B 109.5 . . ?
C6 C8 H11C 109.5 . . ?
H11A C8 H11C 109.5 . . ?
H11B C8 H11C 109.5 . . ?
C10 C9 N2 109.5(5) . . ?
C10 C9 C11 111.3(7) . . ?
N2 C9 C11 104.7(5) . . ?
C10 C9 C6 116.4(6) . . ?
N2 C9 C6 100.9(4) . . ?
C11 C9 C6 112.8(6) . . ?
C9 C10 H8A 109.5 . . ?
C9 C10 H8B 109.5 . . ?
H8A C10 H8B 109.5 . . ?
C9 C10 H8C 109.5 . . ?
H8A C10 H8C 109.5 . . ?
H8B C10 H8C 109.5 . . ?
C9 C11 H9A 109.5 . . ?
C9 C11 H9B 109.5 . . ?
H9A C11 H9B 109.5 . . ?
C9 C11 H9C 109.5 . . ?
H9A C11 H9C 109.5 . . ?
H9B C11 H9C 109.5 . . ?
F14 C12 F15 111.5(6) . . ?
F14 C12 F13 99.9(6) . . ?
F15 C12 F13 101.8(6) . . ?
F14 C12 C13 114.9(4) . . ?
F15 C12 C13 115.9(5) . . ?
F13 C12 C13 110.8(5) . . ?
O7 C13 C14 127.3(4) . . ?
O7 C13 C12 114.7(4) . . ?
C14 C13 C12 118.0(4) . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
O8 C15 C14 127.4(4) . . ?
O8 C15 C16 113.7(5) . . ?
C14 C15 C16 118.9(5) . . ?
F18 C16 F17 116.2(9) . . ?
F18 C16 F16 97.7(8) . . ?
F17 C16 F16 98.7(9) . . ?
F18 C16 C15 115.6(7) . . ?
F17 C16 C15 116.8(7) . . ?
F16 C16 C15 107.7(8) . . ?
F3 C22 F1 107.8(7) . . ?
F3 C22 F2 110.0(6) . . ?
F1 C22 F2 98.4(6) . . ?
F3 C22 C23 116.4(5) . . ?
F1 C22 C23 111.5(5) . . ?
F2 C22 C23 111.3(5) . . ?
O3 C23 C24 128.4(4) . . ?
O3 C23 C22 114.9(4) . . ?
C24 C23 C22 116.7(4) . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
O4 C25 C24 127.4(4) . . ?
O4 C25 C26 114.6(4) . . ?
C24 C25 C26 118.0(4) . . ?
F4 C26 F5 108.1(5) . . ?
F4 C26 F6 106.7(5) . . ?
F5 C26 F6 106.6(5) . . ?
F4 C26 C25 114.4(4) . . ?
F5 C26 C25 110.9(4) . . ?
F6 C26 C25 109.8(4) . . ?
F8' C27 F7' 114.1(14) . . ?
F8' C27 F9' 98.6(13) . . ?
F7' C27 F9' 106.6(15) . . ?
F7 C27 F8 106.2(13) . . ?
F7 C27 F9 113.2(18) . . ?
F8 C27 F9 111.6(19) . . ?
F7 C27 C28 114.5(9) . . ?
F8' C27 C28 114.9(7) . . ?
F7' C27 C28 111.4(12) . . ?
F9' C27 C28 110.2(9) . . ?
F8 C27 C28 110.0(9) . . ?
F9 C27 C28 101.4(13) . . ?
O5 C28 C29 127.0(5) . . ?
O5 C28 C27 114.8(5) . . ?
C29 C28 C27 118.2(5) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
O6 C30 C29 128.2(5) . . ?
O6 C30 C31 113.9(5) . . ?
C29 C30 C31 117.9(5) . . ?
F12' C31 F11' 106.6(13) . . ?
F12 C31 F10 118.1(11) . . ?
F12 C31 F11 105.9(11) . . ?
F10 C31 F11 97.8(9) . . ?
F12' C31 F10' 103.8(12) . . ?
F11' C31 F10' 98.3(11) . . ?
F12' C31 C30 119.8(10) . . ?
F12 C31 C30 112.1(8) . . ?
F11' C31 C30 116.3(7) . . ?
F10 C31 C30 114.0(7) . . ?
F11 C31 C30 107.0(6) . . ?
F10' C31 C30 109.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 N1 C1 49.6(5) . . . . ?
Er1 O1 N1 C6 -125.6(3) . . . . ?
O1 N1 C1 N2 -178.9(4) . . . . ?
C6 N1 C1 N2 -3.4(5) . . . . ?
O1 N1 C1 C2 6.6(6) . . . . ?
C6 N1 C1 C2 -177.8(4) . . . . ?
O2 N2 C1 N1 170.1(4) . . . . ?
C9 N2 C1 N1 -13.2(5) . . . . ?
O2 N2 C1 C2 -15.3(7) . . . . ?
C9 N2 C1 C2 161.4(4) . . . . ?
C5 N4 C2 N3 2.0(7) . . . . ?
C5 N4 C2 C1 -174.9(4) . . . . ?
C3 N3 C2 N4 -1.0(6) . . . . ?
Er1 N3 C2 N4 -179.5(3) . . . . ?
C3 N3 C2 C1 175.8(3) . . . . ?
Er1 N3 C2 C1 -2.6(5) . . . . ?
N1 C1 C2 N4 149.4(4) . . . . ?
N2 C1 C2 N4 -24.2(6) . . . . ?
N1 C1 C2 N3 -27.8(6) . . . . ?
N2 C1 C2 N3 158.6(4) . . . . ?
C2 N3 C3 C4 0.0(6) . . . . ?
Er1 N3 C3 C4 178.6(4) . . . . ?
N3 C3 C4 C5 -0.1(7) . . . . ?
C2 N4 C5 C4 -2.0(7) . . . . ?
C3 C4 C5 N4 1.1(8) . . . . ?
O1 N1 C6 C7 -43.6(6) . . . . ?
C1 N1 C6 C7 140.5(5) . . . . ?
O1 N1 C6 C8 74.8(6) . . . . ?
C1 N1 C6 C8 -101.0(5) . . . . ?
O1 N1 C6 C9 -166.8(4) . . . . ?
C1 N1 C6 C9 17.4(5) . . . . ?
O2 N2 C9 C10 -36.7(8) . . . . ?
C1 N2 C9 C10 146.4(7) . . . . ?
O2 N2 C9 C11 82.7(7) . . . . ?
C1 N2 C9 C11 -94.2(6) . . . . ?
O2 N2 C9 C6 -160.0(5) . . . . ?
C1 N2 C9 C6 23.1(6) . . . . ?
N1 C6 C9 C10 -140.6(6) . . . . ?
C7 C6 C9 C10 102.8(8) . . . . ?
C8 C6 C9 C10 -28.4(7) . . . . ?
N1 C6 C9 N2 -22.2(5) . . . . ?
C7 C6 C9 N2 -138.7(5) . . . . ?
C8 C6 C9 N2 90.0(5) . . . . ?
N1 C6 C9 C11 89.0(5) . . . . ?
C7 C6 C9 C11 -27.6(7) . . . . ?
C8 C6 C9 C11 -158.9(5) . . . . ?
Er1 O7 C13 C14 -7.5(8) . . . . ?
Er1 O7 C13 C12 171.7(3) . . . . ?
F14 C12 C13 O7 1.5(8) . . . . ?
F15 C12 C13 O7 -131.0(6) . . . . ?
F13 C12 C13 O7 113.7(6) . . . . ?
F14 C12 C13 C14 -179.3(7) . . . . ?
F15 C12 C13 C14 48.3(8) . . . . ?
F13 C12 C13 C14 -67.1(7) . . . . ?
O7 C13 C14 C15 -2.1(10) . . . . ?
C12 C13 C14 C15 178.7(6) . . . . ?
Er1 O8 C15 C14 6.0(10) . . . . ?
Er1 O8 C15 C16 -173.7(6) . . . . ?
C13 C14 C15 O8 2.7(11) . . . . ?
C13 C14 C15 C16 -177.7(7) . . . . ?
O8 C15 C16 F18 36.4(13) . . . . ?
C14 C15 C16 F18 -143.3(10) . . . . ?
O8 C15 C16 F17 178.5(9) . . . . ?
C14 C15 C16 F17 -1.2(15) . . . . ?
O8 C15 C16 F16 -71.6(9) . . . . ?
C14 C15 C16 F16 108.6(8) . . . . ?
Er1 O3 C23 C24 -11.4(7) . . . . ?
Er1 O3 C23 C22 168.8(3) . . . . ?
F3 C22 C23 O3 -164.5(7) . . . . ?
F1 C22 C23 O3 71.3(7) . . . . ?
F2 C22 C23 O3 -37.5(7) . . . . ?
F3 C22 C23 C24 15.7(9) . . . . ?
F1 C22 C23 C24 -108.5(6) . . . . ?
F2 C22 C23 C24 142.7(6) . . . . ?
O3 C23 C24 C25 0.3(8) . . . . ?
C22 C23 C24 C25 -179.9(5) . . . . ?
Er1 O4 C25 C24 4.4(7) . . . . ?
Er1 O4 C25 C26 -175.4(3) . . . . ?
C23 C24 C25 O4 3.1(7) . . . . ?
C23 C24 C25 C26 -177.1(4) . . . . ?
O4 C25 C26 F4 -178.5(5) . . . . ?
C24 C25 C26 F4 1.7(7) . . . . ?
O4 C25 C26 F5 58.9(5) . . . . ?
C24 C25 C26 F5 -120.9(5) . . . . ?
O4 C25 C26 F6 -58.6(5) . . . . ?
C24 C25 C26 F6 121.6(5) . . . . ?
Er1 O5 C28 C29 -7.1(10) . . . . ?
Er1 O5 C28 C27 173.6(5) . . . . ?
F7 C27 C28 O5 165.0(13) . . . . ?
F8' C27 C28 O5 -27.3(14) . . . . ?
F7' C27 C28 O5 104.4(16) . . . . ?
F9' C27 C28 O5 -137.5(13) . . . . ?
F8 C27 C28 O5 45.6(16) . . . . ?
F9 C27 C28 O5 -72.7(19) . . . . ?
F7 C27 C28 C29 -14.3(16) . . . . ?
F8' C27 C28 C29 153.4(11) . . . . ?
F7' C27 C28 C29 -75.0(17) . . . . ?
F9' C27 C28 C29 43.1(15) . . . . ?
F8 C27 C28 C29 -133.8(14) . . . . ?
F9 C27 C28 C29 107.9(19) . . . . ?
O5 C28 C29 C30 -4.0(10) . . . . ?
C27 C28 C29 C30 175.3(7) . . . . ?
Er1 O6 C30 C29 15.9(9) . . . . ?
Er1 O6 C30 C31 -164.5(4) . . . . ?
C28 C29 C30 O6 -0.4(10) . . . . ?
C28 C29 C30 C31 -179.9(6) . . . . ?
O6 C30 C31 F12' 123.9(15) . . . . ?
C29 C30 C31 F12' -56.5(17) . . . . ?
O6 C30 C31 F12 -54.8(14) . . . . ?
C29 C30 C31 F12 124.8(13) . . . . ?
O6 C30 C31 F11' -6.7(16) . . . . ?
C29 C30 C31 F11' 172.9(14) . . . . ?
O6 C30 C31 F10 167.7(9) . . . . ?
C29 C30 C31 F10 -12.7(11) . . . . ?
O6 C30 C31 F11 60.8(10) . . . . ?
C29 C30 C31 F11 -119.6(9) . . . . ?
O6 C30 C31 F10' -116.8(9) . . . . ?
C29 C30 C31 F10' 62.8(10) . . . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.088





###END
####################################################################### 
# 
# 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_1538980
_database_code_depnum_ccdc_archive 'CCDC 1538980'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H25 Dy2 F36 N4 O16'
_chemical_formula_weight         1838.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.5783(9)
_cell_length_b                   24.3847(8)
_cell_length_c                   23.0032(7)
_cell_angle_alpha                90
_cell_angle_beta                 122.2930(10)
_cell_angle_gamma                90
_cell_volume                     13076.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.3939
_cell_measurement_theta_max      26.8770

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             7064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.431
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44339
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15007
_reflns_number_gt                11443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+4.7202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15007
_refine_ls_number_parameters     1238
_refine_ls_number_restraints     1715
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.18923(2) 0.51041(2) 0.77078(2) 0.04516(4) Uani 1 1 d . U . . .
Dy2 Dy 0.16247(2) 0.80363(2) 0.64845(2) 0.04771(5) Uani 1 1 d . U . . .
O1 O 0.24301(8) 0.59214(8) 0.82005(9) 0.0545(5) Uani 1 1 d . U . . .
O3 O 0.20220(8) 0.54350(8) 0.68294(10) 0.0532(5) Uani 1 1 d . U . . .
O4 O 0.19399(9) 0.43258(8) 0.70242(10) 0.0578(5) Uani 1 1 d . U . . .
O5 O 0.09791(9) 0.49028(9) 0.67817(10) 0.0579(5) Uani 1 1 d . U . . .
O6 O 0.16124(8) 0.42912(8) 0.80038(10) 0.0562(5) Uani 1 1 d . U . . .
O7 O 0.12939(8) 0.54260(9) 0.80591(10) 0.0600(5) Uani 1 1 d . U . . .
O8 O 0.24236(9) 0.51072(8) 0.89486(10) 0.0556(5) Uani 1 1 d . U . . .
O2 O 0.22898(8) 0.73092(8) 0.67502(10) 0.0530(5) Uani 1 1 d . U . . .
O10 O 0.25339(10) 0.84726(11) 0.69927(15) 0.0615(6) Uani 1 1 d . U . . .
O11 O 0.09520(9) 0.76526(9) 0.54288(11) 0.0644(6) Uani 1 1 d . U . . .
O12 O 0.19730(9) 0.80961(9) 0.57258(10) 0.0595(5) Uani 1 1 d . U . . .
O13 O 0.07356(9) 0.81721(9) 0.63653(11) 0.0636(6) Uani 1 1 d . U . . .
O14 O 0.12034(9) 0.88048(9) 0.57614(11) 0.0608(5) Uani 1 1 d . U . . .
O15 O 0.18685(9) 0.77978(9) 0.76092(11) 0.0627(5) Uani 1 1 d . U . . .
N1 N 0.25475(9) 0.63106(9) 0.79216(11) 0.0484(6) Uani 1 1 d . U . . .
N2 N 0.24826(9) 0.69469(9) 0.72274(12) 0.0472(5) Uani 1 1 d . U . . .
N3 N 0.13285(10) 0.61118(10) 0.70795(12) 0.0524(6) Uani 1 1 d . U . . .
N4 N 0.12522(10) 0.69993(10) 0.65930(13) 0.0559(6) Uani 1 1 d . U . . .
C1 C 0.15455(11) 0.65713(11) 0.69885(14) 0.0466(6) Uani 1 1 d . U . . .
C2 C 0.07548(13) 0.60921(13) 0.67443(18) 0.0659(9) Uani 1 1 d . U . . .
H2 H 0.0583 0.5792 0.6813 0.079 Uiso 1 1 calc R U . . .
C3 C 0.04155(13) 0.64968(14) 0.63068(19) 0.0740(10) Uani 1 1 d . U . . .
H3 H 0.0018 0.6470 0.6063 0.089 Uiso 1 1 calc R U . . .
C4 C 0.06797(13) 0.69440(14) 0.62378(18) 0.0696(10) Uani 1 1 d . U . . .
H4 H 0.0454 0.7220 0.5933 0.083 Uiso 1 1 calc R U . . .
C5 C 0.21759(11) 0.66089(11) 0.73688(14) 0.0437(6) Uani 1 1 d . U . . .
C6 C 0.31533(13) 0.65164(13) 0.82500(17) 0.0642(9) Uani 1 1 d . U . . .
C7 C 0.32328(18) 0.69205(18) 0.8829(2) 0.0995(14) Uani 1 1 d . U . . .
H7A H 0.2991 0.7235 0.8622 0.149 Uiso 1 1 calc R U . . .
H7B H 0.3626 0.7036 0.9102 0.149 Uiso 1 1 calc R U . . .
H7C H 0.3130 0.6737 0.9118 0.149 Uiso 1 1 calc R U . . .
C8 C 0.35698(15) 0.60581(17) 0.8575(2) 0.1023(15) Uani 1 1 d . U . . .
H8A H 0.3528 0.5891 0.8924 0.153 Uiso 1 1 calc R U . . .
H8B H 0.3953 0.6197 0.8778 0.153 Uiso 1 1 calc R U . . .
H8C H 0.3497 0.5790 0.8231 0.153 Uiso 1 1 calc R U . . .
C9 C 0.31161(12) 0.68287(13) 0.76581(17) 0.0604(8) Uani 1 1 d . U . . .
C10 C 0.34493(15) 0.73420(18) 0.7817(2) 0.1176(19) Uani 1 1 d . U . . .
H10A H 0.3378 0.7504 0.7399 0.176 Uiso 1 1 calc R U . . .
H10B H 0.3851 0.7262 0.8113 0.176 Uiso 1 1 calc R U . . .
H10C H 0.3335 0.7593 0.8044 0.176 Uiso 1 1 calc R U . . .
C11 C 0.32283(18) 0.6437(2) 0.7212(2) 0.1125(17) Uani 1 1 d . U . . .
H11A H 0.3032 0.6097 0.7151 0.169 Uiso 1 1 calc R U . . .
H11B H 0.3633 0.6370 0.7437 0.169 Uiso 1 1 calc R U . . .
H11C H 0.3090 0.6602 0.6771 0.169 Uiso 1 1 calc R U . . .
C12 C 0.1763(2) 0.57266(18) 0.57278(18) 0.0902(12) Uani 1 1 d D U . . .
C13 C 0.18278(13) 0.52765(14) 0.62260(15) 0.0564(7) Uani 1 1 d . U . . .
C14 C 0.16701(15) 0.47503(14) 0.59682(16) 0.0658(9) Uani 1 1 d . U . . .
H14 H 0.1503 0.4690 0.5500 0.079 Uiso 1 1 calc R U . . .
C15 C 0.17567(14) 0.43151(14) 0.63925(16) 0.0604(8) Uani 1 1 d . U . . .
C16 C 0.1619(2) 0.37412(17) 0.60749(19) 0.0886(12) Uani 1 1 d D U . . .
F9A F -0.0387(6) 0.4475(8) 0.5986(12) 0.157(6) Uani 0.483(5) 1 d D U P A 1
C18 C 0.06068(13) 0.45519(14) 0.66711(16) 0.0619(8) Uani 1 1 d . U . . .
C19 C 0.06434(14) 0.41461(15) 0.71117(18) 0.0726(10) Uani 1 1 d . U . . .
H19 H 0.0324 0.3927 0.6977 0.087 Uiso 1 1 calc R U . . .
C20 C 0.11373(14) 0.40541(13) 0.77454(17) 0.0583(8) Uani 1 1 d . U . . .
C21 C 0.11259(16) 0.36002(15) 0.8195(2) 0.0774(10) Uani 1 1 d D U . . .
F15A F 0.0408(6) 0.5523(8) 0.8152(7) 0.147(4) Uani 0.483(5) 1 d D U P A 1
C23 C 0.13684(15) 0.56182(16) 0.86020(18) 0.0720(9) Uani 1 1 d . U . . .
C24 C 0.18594(16) 0.56190(18) 0.92407(18) 0.0843(12) Uani 1 1 d . U . . .
H24 H 0.1862 0.5799 0.9599 0.101 Uiso 1 1 calc R U . . .
C25 C 0.23530(14) 0.53586(15) 0.93681(16) 0.0630(8) Uani 1 1 d . U . . .
C26 C 0.28814(19) 0.5389(2) 1.0097(2) 0.0918(12) Uani 1 1 d D U . . .
C28 C 0.08597(15) 0.76489(15) 0.48369(18) 0.0702(9) Uani 1 1 d . U . . .
C29 C 0.12061(18) 0.7837(2) 0.46260(19) 0.0930(13) Uani 1 1 d . U . . .
H29 H 0.1084 0.7818 0.4163 0.112 Uiso 1 1 calc R U . . .
C30 C 0.17381(16) 0.80575(16) 0.50938(18) 0.0726(9) Uani 1 1 d . U . . .
C33 C 0.03127(14) 0.84714(16) 0.5983(2) 0.0729(9) Uani 1 1 d . U . . .
C34 C 0.02630(15) 0.88693(16) 0.5535(2) 0.0786(10) Uani 1 1 d . U . . .
H34 H -0.0083 0.9057 0.5277 0.094 Uiso 1 1 calc R U . . .
C35 C 0.07091(15) 0.90008(13) 0.54533(16) 0.0651(9) Uani 1 1 d . U . . .
C36 C 0.06224(18) 0.94626(18) 0.4950(2) 0.0925(12) Uani 1 1 d D U . . .
C38 C 0.17055(16) 0.79860(16) 0.79799(18) 0.0710(9) Uani 1 1 d . U . . .
C39 C 0.15260(16) 0.85154(16) 0.79877(18) 0.0742(10) Uani 1 1 d . U . . .
H39 H 0.1390 0.8598 0.8271 0.089 Uiso 1 1 calc R U . . .
C40 C 0.15448(14) 0.89215(14) 0.75852(17) 0.0641(8) Uani 1 1 d . U . . .
C41 C 0.13756(17) 0.95029(17) 0.7652(2) 0.0832(11) Uani 1 1 d D U . . .
O16 O 0.16918(9) 0.88734(9) 0.71590(11) 0.0629(5) Uani 1 1 d . U . . .
F10B F 0.1515(6) 0.3231(6) 0.8332(10) 0.100(4) Uani 0.517(5) 1 d D U P A 2
F8A F -0.0031(10) 0.5063(4) 0.5679(11) 0.104(5) Uani 0.483(5) 1 d D U P A 1
F1A F 0.1499(7) 0.5550(7) 0.5105(4) 0.104(4) Uani 0.483(5) 1 d D U P A 1
F36A F 0.1221(7) 0.9533(10) 0.8103(7) 0.099(3) Uani 0.483(5) 1 d D U P A 1
F30B F 0.0079(4) 0.9560(7) 0.4464(8) 0.154(5) Uani 0.517(5) 1 d D U P A 2
F5A F 0.2024(5) 0.3398(5) 0.6484(6) 0.099(3) Uani 0.483(5) 1 d D U P A 1
F7A F 0.0090(12) 0.4247(10) 0.5515(12) 0.153(7) Uani 0.483(5) 1 d D U P A 1
F29B F 0.0826(11) 0.9923(5) 0.5292(9) 0.160(7) Uani 0.517(5) 1 d D U P A 2
F4B F 0.1288(5) 0.3505(5) 0.6262(5) 0.122(3) Uani 0.517(5) 1 d D U P A 2
F35A F 0.1787(7) 0.9867(9) 0.7839(13) 0.128(5) Uani 0.483(5) 1 d D U P A 1
F34A F 0.0932(7) 0.9665(11) 0.7061(7) 0.148(7) Uani 0.483(5) 1 d D U P A 1
F28B F 0.0903(8) 0.9376(7) 0.4649(9) 0.132(4) Uani 0.517(5) 1 d D U P A 2
F13A F 0.0659(11) 0.6327(5) 0.8151(7) 0.132(4) Uani 0.483(5) 1 d D U P A 2
F11B F 0.1310(4) 0.3812(6) 0.8816(4) 0.105(3) Uani 0.517(5) 1 d D U P A 2
F20B F 0.0252(8) 0.7227(8) 0.3768(6) 0.160(5) Uani 0.517(5) 1 d D U P A 2
F12B F 0.0617(4) 0.3410(5) 0.7982(7) 0.133(4) Uani 0.517(5) 1 d D U P A 2
F31B F 0.1224(5) 0.7544(7) 0.8419(9) 0.227(5) Uani 0.517(5) 1 d D U P A 2
F32A F 0.1509(7) 0.7118(4) 0.8206(7) 0.193(5) Uani 0.483(5) 1 d D U P A 2
C22 C 0.00664(17) 0.45733(18) 0.5949(2) 0.0893(12) Uani 1 1 d D U . . .
F6B F 0.1263(5) 0.3749(6) 0.5407(4) 0.152(5) Uani 0.517(5) 1 d D U P A 2
F17A F 0.2938(8) 0.4942(5) 1.0426(7) 0.187(7) Uani 0.483(5) 1 d D U P A 1
F18A F 0.2890(6) 0.5805(5) 1.0447(6) 0.154(5) Uani 0.483(5) 1 d D U P A 1
F16A F 0.3347(4) 0.5441(8) 1.0095(7) 0.158(5) Uani 0.483(5) 1 d D U P A 1
C31 C -0.0204(2) 0.8361(3) 0.6056(3) 0.1161(16) Uani 1 1 d D U . . .
F25A F -0.0554(6) 0.8772(6) 0.5888(10) 0.187(6) Uani 0.483(5) 1 d D U P A 1
F24B F 0.1773(3) 0.8678(2) 0.4320(4) 0.108(2) Uani 0.517(5) 1 d D U P A 2
F24A F 0.2220(6) 0.8815(3) 0.5036(8) 0.190(5) Uani 0.483(5) 1 d D U P A 1
C32 C 0.0833(2) 0.5887(3) 0.8525(2) 0.1211(18) Uani 1 1 d D U . . .
F21B F -0.0097(6) 0.7836(6) 0.4090(10) 0.190(7) Uani 0.517(5) 1 d D U P A 2
F26A F -0.0056(6) 0.8225(9) 0.6666(6) 0.181(6) Uani 0.483(5) 1 d D U P A 1
C37 C 0.0264(2) 0.7418(2) 0.4301(2) 0.1142(16) Uani 1 1 d D U . . .
C42 C 0.2080(2) 0.8316(3) 0.4808(2) 0.1182(17) Uani 1 1 d D U . . .
F3A F 0.1637(7) 0.6184(3) 0.5821(6) 0.164(6) Uani 0.483(5) 1 d D U P A 1
C43 C 0.1732(3) 0.7578(2) 0.8503(3) 0.1121(15) Uani 1 1 d D U . . .
F27A F -0.0486(5) 0.7935(5) 0.5650(6) 0.175(5) Uani 0.483(5) 1 d D U P A 1
F22B F 0.2171(6) 0.7941(4) 0.4465(6) 0.204(5) Uani 0.517(5) 1 d D U P A 2
F2A F 0.2322(3) 0.5768(4) 0.5849(4) 0.137(3) Uani 0.483(5) 1 d D U P A 1
F19B F 0.0078(7) 0.7052(6) 0.4544(7) 0.188(6) Uani 0.517(5) 1 d D U P A 2
F33B F 0.2068(9) 0.7749(6) 0.9127(5) 0.264(9) Uani 0.517(5) 1 d D U P A 2
O9 O 0.28400(10) 0.47395(11) 0.82421(14) 0.0625(6) Uani 1 1 d . U . . .
F3B F 0.1218(3) 0.5971(3) 0.5523(4) 0.124(3) Uani 0.517(5) 1 d D U P A 2
F23B F 0.2526(5) 0.8577(7) 0.5230(5) 0.260(8) Uani 0.517(5) 1 d D U P A 2
F2B F 0.2061(5) 0.6155(4) 0.5977(5) 0.133(4) Uani 0.517(5) 1 d D U P A 2
F6A F 0.1655(7) 0.3705(6) 0.5527(5) 0.183(6) Uani 0.483(5) 1 d D U P A 1
F17B F 0.2748(5) 0.5464(7) 1.0555(4) 0.155(5) Uani 0.517(5) 1 d D U P A 2
F18B F 0.3226(6) 0.5766(6) 1.0157(6) 0.168(6) Uani 0.517(5) 1 d D U P A 2
F26B F -0.0112(7) 0.8607(7) 0.6609(6) 0.193(6) Uani 0.517(5) 1 d D U P A 2
F27B F -0.0276(6) 0.7854(4) 0.6137(11) 0.199(6) Uani 0.517(5) 1 d D U P A 2
F19A F 0.0286(7) 0.6887(4) 0.4395(10) 0.215(8) Uani 0.483(5) 1 d D U P A 1
F16B F 0.3178(6) 0.4943(5) 1.0281(7) 0.139(4) Uani 0.517(5) 1 d D U P A 2
F28A F 0.0756(9) 0.9268(8) 0.4523(9) 0.153(7) Uani 0.483(5) 1 d D U P A 1
F4A F 0.1153(4) 0.3528(6) 0.5975(8) 0.171(6) Uani 0.483(5) 1 d D U P A 1
F9B F -0.0344(7) 0.4246(8) 0.5866(11) 0.161(6) Uani 0.517(5) 1 d D U P A 2
F32B F 0.1867(4) 0.7087(3) 0.8455(5) 0.120(3) Uani 0.517(5) 1 d D U P A 1
F31A F 0.1463(5) 0.7730(5) 0.8788(5) 0.121(3) Uani 0.483(5) 1 d D U P A 1
F21A F -0.0151(6) 0.7613(9) 0.4348(10) 0.192(7) Uani 0.483(5) 1 d D U P A 1
F8B F -0.0120(10) 0.5071(5) 0.5775(12) 0.119(6) Uani 0.517(5) 1 d D U P A 2
F7B F 0.0202(10) 0.4391(9) 0.5515(10) 0.122(4) Uani 0.517(5) 1 d D U P A 2
F29A F 0.0940(10) 0.9894(5) 0.5275(7) 0.134(5) Uani 0.483(5) 1 d D U P A 1
F30A F 0.0090(4) 0.9614(5) 0.4574(8) 0.126(5) Uani 0.483(5) 1 d D U P A 1
F20A F 0.0106(9) 0.7471(9) 0.3666(5) 0.185(7) Uani 0.483(5) 1 d D U P A 1
F22A F 0.1858(6) 0.8206(9) 0.4171(4) 0.299(9) Uani 0.483(5) 1 d D U P A 1
F23A F 0.2594(3) 0.8093(3) 0.5130(5) 0.125(3) Uani 0.483(5) 1 d D U P A 1
F1B F 0.1663(7) 0.5596(7) 0.5134(5) 0.121(5) Uani 0.517(5) 1 d D U P A 2
F5B F 0.2044(6) 0.3423(7) 0.6291(8) 0.176(7) Uani 0.517(5) 1 d D U P A 2
F12A F 0.0736(4) 0.3210(5) 0.7810(7) 0.131(4) Uani 0.483(5) 1 d D U P A 1
F11A F 0.1039(6) 0.3771(7) 0.8658(7) 0.142(5) Uani 0.483(5) 1 d D U P A 1
F14B F 0.0969(3) 0.6289(4) 0.9013(4) 0.177(4) Uani 0.517(5) 1 d D U P A 2
F34B F 0.1079(7) 0.9745(9) 0.7045(7) 0.111(3) Uani 0.517(5) 1 d D U P A 2
F36B F 0.1075(7) 0.9553(10) 0.7935(8) 0.127(5) Uani 0.517(5) 1 d D U P A 2
F10A F 0.1591(5) 0.3306(7) 0.8496(10) 0.098(4) Uani 0.483(5) 1 d D U P A 1
F35B F 0.1854(7) 0.9790(8) 0.8014(11) 0.122(5) Uani 0.517(5) 1 d D U P A 2
F25B F -0.0674(4) 0.8575(6) 0.5552(6) 0.150(4) Uani 0.517(5) 1 d D U P A 2
F33A F 0.2274(4) 0.7518(6) 0.9026(5) 0.164(4) Uani 0.483(5) 1 d D U P A 1
F13B F 0.0609(9) 0.6213(5) 0.7970(5) 0.126(4) Uani 0.517(5) 1 d D U P A 1
F14A F 0.0844(3) 0.5847(3) 0.9111(3) 0.109(2) Uani 0.483(5) 1 d D U P A 1
F15B F 0.0402(7) 0.5562(7) 0.8347(8) 0.174(5) Uani 0.517(5) 1 d D U P A 2
H9B H 0.3013(15) 0.4756(15) 0.8639(19) 0.072(13) Uiso 1 1 d . . . . .
H9A H 0.2994(16) 0.4528(16) 0.8129(19) 0.085(14) Uiso 1 1 d . . . . .
H1 H 0.2684(15) 0.8682(15) 0.7278(18) 0.075(13) Uiso 1 1 d . . . . .
H10D H 0.2673(18) 0.8481(17) 0.676(2) 0.099(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.328(2) . ?
Dy1 O5 2.321(2) . ?
Dy1 O6 2.356(2) . ?
Dy1 O3 2.3736(19) . ?
Dy1 O1 2.3790(19) . ?
Dy1 O9 2.387(2) . ?
Dy1 O8 2.4136(19) . ?
Dy1 O4 2.513(2) . ?
Dy1 N3 2.854(2) . ?
Dy2 O11 2.324(2) . ?
Dy2 O13 2.340(2) . ?
Dy2 O14 2.359(2) . ?
Dy2 O15 2.372(2) . ?
Dy2 O10 2.378(2) . ?
Dy2 O2 2.3843(19) . ?
Dy2 O12 2.404(2) . ?
Dy2 O16 2.510(2) . ?
Dy2 N4 2.790(2) . ?
O1 N1 1.280(3) . ?
O3 C13 1.252(3) . ?
O4 C15 1.258(3) . ?
O5 C18 1.254(4) . ?
O6 C20 1.254(3) . ?
O7 C23 1.244(4) . ?
O8 C25 1.243(4) . ?
O2 N2 1.282(3) . ?
O10 H1 0.76(4) . ?
O10 H10D 0.80(4) . ?
O11 C28 1.245(4) . ?
O12 C30 1.239(4) . ?
O13 C33 1.253(4) . ?
O14 C35 1.248(4) . ?
O15 C38 1.245(4) . ?
N1 C5 1.343(3) . ?
N1 C6 1.505(4) . ?
N2 C5 1.339(3) . ?
N2 C9 1.506(3) . ?
N3 C1 1.338(3) . ?
N3 C2 1.340(4) . ?
N4 C1 1.336(3) . ?
N4 C4 1.342(4) . ?
C1 C5 1.474(4) . ?
C2 C3 1.362(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C8 1.486(5) . ?
C6 C9 1.515(5) . ?
C6 C7 1.576(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.478(5) . ?
C9 C11 1.549(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 F3A 1.220(7) . ?
C12 F2B 1.261(7) . ?
C12 F1B 1.281(8) . ?
C12 F1A 1.285(8) . ?
C12 F2A 1.417(7) . ?
C12 F3B 1.443(7) . ?
C12 C13 1.527(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.529(5) . ?
C16 F5B 1.263(8) . ?
C16 F4A 1.290(8) . ?
C16 F5A 1.307(8) . ?
C16 F6A 1.318(8) . ?
C16 F6B 1.309(7) . ?
C16 F4B 1.330(8) . ?
F9A C22 1.322(9) . ?
C18 C19 1.381(5) . ?
C18 C22 1.529(5) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.527(4) . ?
C21 F11A 1.279(8) . ?
C21 F12B 1.301(7) . ?
C21 F10A 1.300(8) . ?
C21 F10B 1.305(8) . ?
C21 F11B 1.339(7) . ?
C21 F12A 1.352(8) . ?
F15A C32 1.350(9) . ?
C23 C24 1.366(5) . ?
C23 C32 1.537(6) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.526(5) . ?
C26 F18B 1.275(8) . ?
C26 F18A 1.287(7) . ?
C26 F17A 1.289(8) . ?
C26 F16B 1.291(8) . ?
C26 F16A 1.293(8) . ?
C26 F17B 1.302(7) . ?
C28 C29 1.362(5) . ?
C28 C37 1.541(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9300 . ?
C30 C42 1.541(6) . ?
C33 C34 1.368(5) . ?
C33 C31 1.544(6) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.540(5) . ?
C36 F30A 1.298(8) . ?
C36 F28B 1.300(8) . ?
C36 F28A 1.309(8) . ?
C36 F29A 1.316(9) . ?
C36 F29B 1.313(9) . ?
C36 F30B 1.327(8) . ?
C38 C39 1.386(5) . ?
C38 C43 1.533(6) . ?
C39 C40 1.375(5) . ?
C39 H39 0.9300 . ?
C40 O16 1.251(4) . ?
C40 C41 1.526(5) . ?
C41 F36B 1.306(8) . ?
C41 F34A 1.313(9) . ?
C41 F35A 1.319(9) . ?
C41 F36A 1.317(8) . ?
C41 F34B 1.323(8) . ?
C41 F35B 1.322(8) . ?
F8A C22 1.307(9) . ?
F7A C22 1.305(9) . ?
F13A C32 1.296(9) . ?
F13A F14B 1.690(15) . ?
F20B C37 1.295(8) . ?
F31B C43 1.308(8) . ?
F31B F32A 1.531(16) . ?
F32A C43 1.287(8) . ?
C22 F8B 1.295(9) . ?
C22 F9B 1.313(9) . ?
C22 F7B 1.317(8) . ?
C31 F26A 1.278(8) . ?
C31 F27B 1.283(8) . ?
C31 F25A 1.299(8) . ?
C31 F25B 1.301(8) . ?
C31 F26B 1.304(8) . ?
C31 F27A 1.335(8) . ?
F24B C42 1.320(7) . ?
F24A C42 1.298(8) . ?
C32 F15B 1.298(9) . ?
C32 F14A 1.334(6) . ?
C32 F13B 1.342(9) . ?
C32 F14B 1.383(7) . ?
F21B C37 1.323(9) . ?
C37 F20A 1.288(9) . ?
C37 F21A 1.295(9) . ?
C37 F19B 1.295(9) . ?
C37 F19A 1.310(8) . ?
C42 F23B 1.260(8) . ?
C42 F22A 1.281(8) . ?
C42 F23A 1.318(7) . ?
C42 F22B 1.318(8) . ?
C43 F31A 1.278(7) . ?
C43 F32B 1.276(7) . ?
C43 F33B 1.293(9) . ?
C43 F33A 1.335(8) . ?
O9 H9B 0.77(4) . ?
O9 H9A 0.80(4) . ?
F32B F33A 1.586(14) . ?

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
O7 Dy1 O5 76.54(7) . . ?
O7 Dy1 O6 77.34(7) . . ?
O5 Dy1 O6 74.04(7) . . ?
O7 Dy1 O3 129.66(7) . . ?
O5 Dy1 O3 82.74(7) . . ?
O6 Dy1 O3 138.91(7) . . ?
O7 Dy1 O1 85.95(7) . . ?
O5 Dy1 O1 135.15(7) . . ?
O6 Dy1 O1 141.65(7) . . ?
O3 Dy1 O1 77.39(7) . . ?
O7 Dy1 O9 136.98(9) . . ?
O5 Dy1 O9 138.26(9) . . ?
O6 Dy1 O9 88.59(8) . . ?
O3 Dy1 O9 86.76(8) . . ?
O1 Dy1 O9 80.46(8) . . ?
O7 Dy1 O8 71.55(7) . . ?
O5 Dy1 O8 139.59(7) . . ?
O6 Dy1 O8 75.31(7) . . ?
O3 Dy1 O8 137.16(7) . . ?
O1 Dy1 O8 66.67(7) . . ?
O9 Dy1 O8 65.56(9) . . ?
O7 Dy1 O4 139.10(7) . . ?
O5 Dy1 O4 70.11(7) . . ?
O6 Dy1 O4 71.34(7) . . ?
O3 Dy1 O4 69.02(7) . . ?
O1 Dy1 O4 134.68(7) . . ?
O9 Dy1 O4 68.40(8) . . ?
O8 Dy1 O4 122.74(7) . . ?
O7 Dy1 N3 65.80(7) . . ?
O5 Dy1 N3 71.76(7) . . ?
O6 Dy1 N3 134.18(7) . . ?
O3 Dy1 N3 64.23(7) . . ?
O1 Dy1 N3 63.40(7) . . ?
O9 Dy1 N3 137.04(8) . . ?
O8 Dy1 N3 114.74(7) . . ?
O4 Dy1 N3 122.00(7) . . ?
O11 Dy2 O13 74.51(8) . . ?
O11 Dy2 O14 76.44(7) . . ?
O13 Dy2 O14 73.41(7) . . ?
O11 Dy2 O15 130.09(8) . . ?
O13 Dy2 O15 80.29(7) . . ?
O14 Dy2 O15 135.23(8) . . ?
O11 Dy2 O10 137.51(9) . . ?
O13 Dy2 O10 139.28(9) . . ?
O14 Dy2 O10 89.09(8) . . ?
O15 Dy2 O10 87.90(9) . . ?
O11 Dy2 O2 92.50(7) . . ?
O13 Dy2 O2 138.55(7) . . ?
O14 Dy2 O2 142.49(7) . . ?
O15 Dy2 O2 78.87(7) . . ?
O10 Dy2 O2 75.04(8) . . ?
O11 Dy2 O12 70.82(7) . . ?
O13 Dy2 O12 134.92(7) . . ?
O14 Dy2 O12 71.17(7) . . ?
O15 Dy2 O12 144.71(7) . . ?
O10 Dy2 O12 66.70(9) . . ?
O2 Dy2 O12 71.35(7) . . ?
O11 Dy2 O16 136.67(7) . . ?
O13 Dy2 O16 71.59(7) . . ?
O14 Dy2 O16 68.64(7) . . ?
O15 Dy2 O16 68.96(7) . . ?
O10 Dy2 O16 67.80(9) . . ?
O2 Dy2 O16 130.83(7) . . ?
O12 Dy2 O16 118.24(7) . . ?
O11 Dy2 N4 66.55(7) . . ?
O13 Dy2 N4 74.10(7) . . ?
O14 Dy2 N4 135.80(7) . . ?
O15 Dy2 N4 65.39(8) . . ?
O10 Dy2 N4 134.70(8) . . ?
O2 Dy2 N4 64.70(7) . . ?
O12 Dy2 N4 115.39(8) . . ?
O16 Dy2 N4 126.21(8) . . ?
N1 O1 Dy1 129.98(16) . . ?
C13 O3 Dy1 131.98(19) . . ?
C15 O4 Dy1 127.99(19) . . ?
C18 O5 Dy1 134.42(19) . . ?
C20 O6 Dy1 132.20(19) . . ?
C23 O7 Dy1 135.1(2) . . ?
C25 O8 Dy1 132.2(2) . . ?
N2 O2 Dy2 129.96(16) . . ?
Dy2 O10 H1 132(3) . . ?
Dy2 O10 H10D 116(3) . . ?
H1 O10 H10D 109(4) . . ?
C28 O11 Dy2 136.8(2) . . ?
C30 O12 Dy2 133.3(2) . . ?
C33 O13 Dy2 133.5(2) . . ?
C35 O14 Dy2 133.0(2) . . ?
C38 O15 Dy2 131.4(2) . . ?
O1 N1 C5 127.3(2) . . ?
O1 N1 C6 120.4(2) . . ?
C5 N1 C6 112.1(2) . . ?
O2 N2 C5 127.2(2) . . ?
O2 N2 C9 120.0(2) . . ?
C5 N2 C9 112.6(2) . . ?
C1 N3 C2 115.4(2) . . ?
C1 N3 Dy1 129.20(17) . . ?
C2 N3 Dy1 114.63(19) . . ?
C1 N4 C4 115.1(2) . . ?
C1 N4 Dy2 130.61(17) . . ?
C4 N4 Dy2 113.97(19) . . ?
N4 C1 N3 127.0(2) . . ?
N4 C1 C5 116.7(2) . . ?
N3 C1 C5 116.3(2) . . ?
N3 C2 C3 122.2(3) . . ?
N3 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
N4 C4 C3 122.4(3) . . ?
N4 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
N2 C5 N1 107.6(2) . . ?
N2 C5 C1 126.3(2) . . ?
N1 C5 C1 126.1(2) . . ?
C8 C6 N1 110.7(3) . . ?
C8 C6 C9 119.5(3) . . ?
N1 C6 C9 101.1(2) . . ?
C8 C6 C7 108.9(3) . . ?
N1 C6 C7 104.4(3) . . ?
C9 C6 C7 111.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 110.5(3) . . ?
C10 C9 C6 117.9(3) . . ?
N2 C9 C6 100.7(2) . . ?
C10 C9 C11 111.6(4) . . ?
N2 C9 C11 104.7(3) . . ?
C6 C9 C11 110.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F2B C12 F1B 114.0(10) . . ?
F3A C12 F1A 117.2(10) . . ?
F3A C12 F2A 106.4(8) . . ?
F1A C12 F2A 98.7(9) . . ?
F2B C12 F3B 96.8(7) . . ?
F1B C12 F3B 99.3(9) . . ?
F3A C12 C13 117.1(5) . . ?
F2B C12 C13 117.9(5) . . ?
F1B C12 C13 119.6(9) . . ?
F1A C12 C13 111.4(8) . . ?
F2A C12 C13 103.0(4) . . ?
F3B C12 C13 103.0(4) . . ?
O3 C13 C14 127.7(3) . . ?
O3 C13 C12 114.8(3) . . ?
C14 C13 C12 117.5(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O4 C15 C14 127.9(3) . . ?
O4 C15 C16 114.5(3) . . ?
C14 C15 C16 117.6(3) . . ?
F4A C16 F5A 104.9(10) . . ?
F4A C16 F6A 112.2(9) . . ?
F5A C16 F6A 100.1(9) . . ?
F5B C16 F6B 115.3(10) . . ?
F5B C16 F4B 104.9(11) . . ?
F6B C16 F4B 99.9(8) . . ?
F5B C16 C15 115.6(9) . . ?
F4A C16 C15 115.1(8) . . ?
F5A C16 C15 110.1(7) . . ?
F6A C16 C15 113.1(7) . . ?
F6B C16 C15 112.7(7) . . ?
F4B C16 C15 106.2(6) . . ?
O5 C18 C19 127.5(3) . . ?
O5 C18 C22 114.5(3) . . ?
C19 C18 C22 117.9(3) . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O6 C20 C19 128.1(3) . . ?
O6 C20 C21 114.1(3) . . ?
C19 C20 C21 117.9(3) . . ?
F11A C21 F10A 107.8(12) . . ?
F12B C21 F10B 115.4(11) . . ?
F12B C21 F11B 104.8(7) . . ?
F10B C21 F11B 102.5(10) . . ?
F11A C21 F12A 109.7(8) . . ?
F10A C21 F12A 100.0(10) . . ?
F11A C21 C20 114.2(9) . . ?
F12B C21 C20 114.3(7) . . ?
F10A C21 C20 112.9(10) . . ?
F10B C21 C20 110.6(10) . . ?
F11B C21 C20 108.0(7) . . ?
F12A C21 C20 111.3(7) . . ?
O7 C23 C24 128.1(3) . . ?
O7 C23 C32 114.3(3) . . ?
C24 C23 C32 117.5(3) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O8 C25 C24 127.3(3) . . ?
O8 C25 C26 115.0(3) . . ?
C24 C25 C26 117.7(3) . . ?
F18A C26 F17A 110.0(9) . . ?
F18B C26 F16B 105.5(9) . . ?
F18A C26 F16A 103.9(9) . . ?
F17A C26 F16A 106.0(10) . . ?
F18B C26 F17B 109.1(9) . . ?
F16B C26 F17B 104.8(8) . . ?
F18B C26 C25 112.0(6) . . ?
F18A C26 C25 114.5(6) . . ?
F17A C26 C25 110.4(8) . . ?
F16B C26 C25 112.7(7) . . ?
F16A C26 C25 111.6(7) . . ?
F17B C26 C25 112.3(6) . . ?
O11 C28 C29 128.0(3) . . ?
O11 C28 C37 112.6(4) . . ?
C29 C28 C37 119.3(4) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
O12 C30 C29 127.9(4) . . ?
O12 C30 C42 114.4(3) . . ?
C29 C30 C42 117.6(4) . . ?
O13 C33 C34 128.5(3) . . ?
O13 C33 C31 112.9(4) . . ?
C34 C33 C31 118.6(4) . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
O14 C35 C34 128.1(3) . . ?
O14 C35 C36 113.0(3) . . ?
C34 C35 C36 118.8(3) . . ?
F30A C36 F28A 106.1(13) . . ?
F30A C36 F29A 108.9(13) . . ?
F28A C36 F29A 110.4(14) . . ?
F28B C36 F29B 105.8(14) . . ?
F28B C36 F30B 107.8(12) . . ?
F29B C36 F30B 106.3(13) . . ?
F30A C36 C35 111.9(8) . . ?
F28B C36 C35 112.6(8) . . ?
F28A C36 C35 107.8(10) . . ?
F29A C36 C35 111.6(7) . . ?
F29B C36 C35 109.3(9) . . ?
F30B C36 C35 114.6(8) . . ?
O15 C38 C39 127.9(3) . . ?
O15 C38 C43 114.6(4) . . ?
C39 C38 C43 117.5(4) . . ?
C40 C39 C38 121.3(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O16 C40 C39 127.2(3) . . ?
O16 C40 C41 114.2(3) . . ?
C39 C40 C41 118.5(3) . . ?
F34A C41 F35A 107.3(14) . . ?
F34A C41 F36A 106.5(13) . . ?
F35A C41 F36A 106.8(15) . . ?
F36B C41 F34B 106.6(13) . . ?
F36B C41 F35B 108.7(15) . . ?
F34B C41 F35B 106.0(12) . . ?
F36B C41 C40 116.6(12) . . ?
F34A C41 C40 110.0(13) . . ?
F35A C41 C40 113.8(12) . . ?
F36A C41 C40 112.0(11) . . ?
F34B C41 C40 111.0(11) . . ?
F35B C41 C40 107.4(12) . . ?
C40 O16 Dy2 127.8(2) . . ?
C32 F13A F14B 53.2(6) . . ?
C43 F31B F32A 53.2(6) . . ?
C43 F32A F31B 54.5(6) . . ?
F8B C22 F9B 110.8(14) . . ?
F7A C22 F8A 106.1(16) . . ?
F8B C22 F7B 107.9(15) . . ?
F9B C22 F7B 104.9(13) . . ?
F7A C22 F9A 112.0(14) . . ?
F8A C22 F9A 103.5(14) . . ?
F8B C22 C18 111.3(11) . . ?
F7A C22 C18 113.1(14) . . ?
F9B C22 C18 113.7(10) . . ?
F8A C22 C18 112.4(10) . . ?
F7B C22 C18 107.8(11) . . ?
F9A C22 C18 109.3(10) . . ?
F26A C31 F25A 106.1(11) . . ?
F27B C31 F25B 111.0(10) . . ?
F27B C31 F26B 105.4(11) . . ?
F25B C31 F26B 105.5(10) . . ?
F26A C31 F27A 106.9(11) . . ?
F25A C31 F27A 109.2(10) . . ?
F26A C31 C33 113.1(8) . . ?
F27B C31 C33 114.1(7) . . ?
F25A C31 C33 114.5(9) . . ?
F25B C31 C33 111.8(8) . . ?
F26B C31 C33 108.4(8) . . ?
F27A C31 C33 106.7(7) . . ?
F15B C32 F13A 110.1(16) . . ?
F14A C32 F13B 138.9(9) . . ?
F14A C32 F15A 97.9(8) . . ?
F13B C32 F15A 89.0(12) . . ?
F15B C32 F14B 119.6(8) . . ?
F13A C32 F14B 78.2(9) . . ?
F15B C32 C23 115.9(10) . . ?
F13A C32 C23 114.9(12) . . ?
F14A C32 C23 110.5(5) . . ?
F13B C32 C23 106.7(10) . . ?
F15A C32 C23 104.3(9) . . ?
F14B C32 C23 112.5(5) . . ?
F20A C37 F21A 106.3(12) . . ?
F19B C37 F20B 110.1(11) . . ?
F20A C37 F19A 104.1(12) . . ?
F21A C37 F19A 108.4(12) . . ?
F19B C37 F21B 107.2(11) . . ?
F20B C37 F21B 107.3(11) . . ?
F20A C37 C28 116.1(11) . . ?
F21A C37 C28 114.3(10) . . ?
F19B C37 C28 113.9(8) . . ?
F20B C37 C28 111.4(9) . . ?
F19A C37 C28 107.1(8) . . ?
F21B C37 C28 106.5(8) . . ?
F22A C42 F24A 121.0(13) . . ?
F22A C42 F23A 105.5(11) . . ?
F24A C42 F23A 99.3(8) . . ?
F23B C42 F22B 113.0(11) . . ?
F23B C42 F24B 103.6(9) . . ?
F22B C42 F24B 101.2(6) . . ?
F23B C42 C30 116.6(7) . . ?
F22A C42 C30 112.1(7) . . ?
F24A C42 C30 109.2(7) . . ?
F23A C42 C30 108.2(6) . . ?
F22B C42 C30 109.2(7) . . ?
F24B C42 C30 112.2(5) . . ?
F31A C43 F32B 126.4(8) . . ?
F33B C43 F32A 136.6(10) . . ?
F33B C43 F31B 105.2(11) . . ?
F32A C43 F31B 72.3(9) . . ?
F31A C43 F33A 104.4(8) . . ?
F32B C43 F33A 74.8(7) . . ?
F31A C43 C38 114.7(6) . . ?
F32B C43 C38 115.6(6) . . ?
F33B C43 C38 111.6(9) . . ?
F32A C43 C38 109.9(7) . . ?
F31B C43 C38 109.1(8) . . ?
F33A C43 C38 109.7(7) . . ?
Dy1 O9 H9B 114(3) . . ?
Dy1 O9 H9A 135(3) . . ?
H9B O9 H9A 109(4) . . ?
C43 F32B F33A 54.3(5) . . ?
C32 F14B F13A 48.6(5) . . ?
C43 F33A F32B 50.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N1 C5 54.6(4) . . . . ?
Dy1 O1 N1 C6 -131.3(2) . . . . ?
Dy2 O2 N2 C5 53.0(4) . . . . ?
Dy2 O2 N2 C9 -133.1(2) . . . . ?
C4 N4 C1 N3 -2.3(5) . . . . ?
Dy2 N4 C1 N3 170.3(2) . . . . ?
C4 N4 C1 C5 178.0(3) . . . . ?
Dy2 N4 C1 C5 -9.3(4) . . . . ?
C2 N3 C1 N4 -1.5(5) . . . . ?
Dy1 N3 C1 N4 167.8(2) . . . . ?
C2 N3 C1 C5 178.2(3) . . . . ?
Dy1 N3 C1 C5 -12.5(4) . . . . ?
C1 N3 C2 C3 4.0(5) . . . . ?
Dy1 N3 C2 C3 -166.9(3) . . . . ?
N3 C2 C3 C4 -2.7(6) . . . . ?
C1 N4 C4 C3 3.7(5) . . . . ?
Dy2 N4 C4 C3 -170.2(3) . . . . ?
C2 C3 C4 N4 -1.4(6) . . . . ?
O2 N2 C5 N1 -178.0(2) . . . . ?
C9 N2 C5 N1 7.7(3) . . . . ?
O2 N2 C5 C1 1.9(5) . . . . ?
C9 N2 C5 C1 -172.4(3) . . . . ?
O1 N1 C5 N2 -176.2(2) . . . . ?
C6 N1 C5 N2 9.2(3) . . . . ?
O1 N1 C5 C1 3.9(5) . . . . ?
C6 N1 C5 C1 -170.7(3) . . . . ?
N4 C1 C5 N2 -19.1(4) . . . . ?
N3 C1 C5 N2 161.1(3) . . . . ?
N4 C1 C5 N1 160.7(3) . . . . ?
N3 C1 C5 N1 -19.0(4) . . . . ?
O1 N1 C6 C8 35.9(4) . . . . ?
C5 N1 C6 C8 -149.1(3) . . . . ?
O1 N1 C6 C9 163.5(2) . . . . ?
C5 N1 C6 C9 -21.5(3) . . . . ?
O1 N1 C6 C7 -81.2(3) . . . . ?
C5 N1 C6 C7 93.8(3) . . . . ?
O2 N2 C9 C10 39.3(4) . . . . ?
C5 N2 C9 C10 -145.8(3) . . . . ?
O2 N2 C9 C6 164.7(2) . . . . ?
C5 N2 C9 C6 -20.5(3) . . . . ?
O2 N2 C9 C11 -81.0(4) . . . . ?
C5 N2 C9 C11 93.8(3) . . . . ?
C8 C6 C9 C10 -95.2(4) . . . . ?
N1 C6 C9 C10 143.0(3) . . . . ?
C7 C6 C9 C10 32.8(4) . . . . ?
C8 C6 C9 N2 144.6(3) . . . . ?
N1 C6 C9 N2 22.8(3) . . . . ?
C7 C6 C9 N2 -87.4(3) . . . . ?
C8 C6 C9 C11 34.4(4) . . . . ?
N1 C6 C9 C11 -87.3(3) . . . . ?
C7 C6 C9 C11 162.4(3) . . . . ?
Dy1 O3 C13 C14 -28.7(5) . . . . ?
Dy1 O3 C13 C12 151.4(3) . . . . ?
F3A C12 C13 O3 -33.5(11) . . . . ?
F2B C12 C13 O3 22.0(10) . . . . ?
F1B C12 C13 O3 168.1(10) . . . . ?
F1A C12 C13 O3 -172.2(9) . . . . ?
F2A C12 C13 O3 82.9(6) . . . . ?
F3B C12 C13 O3 -83.1(5) . . . . ?
F3A C12 C13 C14 146.6(10) . . . . ?
F2B C12 C13 C14 -158.0(8) . . . . ?
F1B C12 C13 C14 -11.8(11) . . . . ?
F1A C12 C13 C14 7.9(10) . . . . ?
F2A C12 C13 C14 -97.0(6) . . . . ?
F3B C12 C13 C14 97.0(5) . . . . ?
O3 C13 C14 C15 -5.1(6) . . . . ?
C12 C13 C14 C15 174.8(4) . . . . ?
Dy1 O4 C15 C14 24.7(5) . . . . ?
Dy1 O4 C15 C16 -155.4(3) . . . . ?
C13 C14 C15 O4 5.2(6) . . . . ?
C13 C14 C15 C16 -174.6(3) . . . . ?
O4 C15 C16 F5B -65.7(10) . . . . ?
C14 C15 C16 F5B 114.1(10) . . . . ?
O4 C15 C16 F4A 75.0(9) . . . . ?
C14 C15 C16 F4A -105.2(9) . . . . ?
O4 C15 C16 F5A -43.3(8) . . . . ?
C14 C15 C16 F5A 136.6(8) . . . . ?
O4 C15 C16 F6A -154.3(9) . . . . ?
C14 C15 C16 F6A 25.5(10) . . . . ?
O4 C15 C16 F6B 158.6(8) . . . . ?
C14 C15 C16 F6B -21.5(9) . . . . ?
O4 C15 C16 F4B 50.3(7) . . . . ?
C14 C15 C16 F4B -129.9(6) . . . . ?
Dy1 O5 C18 C19 -0.6(6) . . . . ?
Dy1 O5 C18 C22 -177.8(2) . . . . ?
O5 C18 C19 C20 -4.4(6) . . . . ?
C22 C18 C19 C20 172.7(4) . . . . ?
Dy1 O6 C20 C19 14.2(5) . . . . ?
Dy1 O6 C20 C21 -167.5(2) . . . . ?
C18 C19 C20 O6 -2.8(6) . . . . ?
C18 C19 C20 C21 179.0(3) . . . . ?
O6 C20 C21 F11A 83.3(8) . . . . ?
C19 C20 C21 F11A -98.3(8) . . . . ?
O6 C20 C21 F12B 170.0(7) . . . . ?
C19 C20 C21 F12B -11.6(8) . . . . ?
O6 C20 C21 F10A -40.4(11) . . . . ?
C19 C20 C21 F10A 138.1(10) . . . . ?
O6 C20 C21 F10B -57.7(10) . . . . ?
C19 C20 C21 F10B 120.7(10) . . . . ?
O6 C20 C21 F11B 53.7(6) . . . . ?
C19 C20 C21 F11B -127.9(6) . . . . ?
O6 C20 C21 F12A -151.9(6) . . . . ?
C19 C20 C21 F12A 26.5(7) . . . . ?
Dy1 O7 C23 C24 -12.3(7) . . . . ?
Dy1 O7 C23 C32 167.4(3) . . . . ?
O7 C23 C24 C25 -4.1(7) . . . . ?
C32 C23 C24 C25 176.1(4) . . . . ?
Dy1 O8 C25 C24 17.2(6) . . . . ?
Dy1 O8 C25 C26 -161.1(3) . . . . ?
C23 C24 C25 O8 0.9(7) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
O8 C25 C26 F18B 80.8(10) . . . . ?
C24 C25 C26 F18B -97.7(10) . . . . ?
O8 C25 C26 F18A 154.0(11) . . . . ?
C24 C25 C26 F18A -24.5(12) . . . . ?
O8 C25 C26 F17A -81.3(11) . . . . ?
C24 C25 C26 F17A 100.2(11) . . . . ?
O8 C25 C26 F16B -38.0(10) . . . . ?
C24 C25 C26 F16B 143.5(9) . . . . ?
O8 C25 C26 F16A 36.3(11) . . . . ?
C24 C25 C26 F16A -142.2(10) . . . . ?
O8 C25 C26 F17B -156.1(10) . . . . ?
C24 C25 C26 F17B 25.5(11) . . . . ?
Dy2 O11 C28 C29 9.8(6) . . . . ?
Dy2 O11 C28 C37 -167.7(3) . . . . ?
O11 C28 C29 C30 1.3(7) . . . . ?
C37 C28 C29 C30 178.6(4) . . . . ?
Dy2 O12 C30 C29 -16.8(6) . . . . ?
Dy2 O12 C30 C42 159.9(3) . . . . ?
C28 C29 C30 O12 2.8(7) . . . . ?
C28 C29 C30 C42 -173.9(4) . . . . ?
Dy2 O13 C33 C34 -6.8(6) . . . . ?
Dy2 O13 C33 C31 173.8(3) . . . . ?
O13 C33 C34 C35 -0.9(7) . . . . ?
C31 C33 C34 C35 178.4(4) . . . . ?
Dy2 O14 C35 C34 11.9(5) . . . . ?
Dy2 O14 C35 C36 -171.0(2) . . . . ?
C33 C34 C35 O14 -1.7(6) . . . . ?
C33 C34 C35 C36 -178.7(4) . . . . ?
O14 C35 C36 F30A 172.1(8) . . . . ?
C34 C35 C36 F30A -10.5(9) . . . . ?
O14 C35 C36 F28B 35.8(11) . . . . ?
C34 C35 C36 F28B -146.8(10) . . . . ?
O14 C35 C36 F28A 55.7(11) . . . . ?
C34 C35 C36 F28A -126.9(11) . . . . ?
O14 C35 C36 F29A -65.6(14) . . . . ?
C34 C35 C36 F29A 111.8(14) . . . . ?
O14 C35 C36 F29B -81.5(14) . . . . ?
C34 C35 C36 F29B 95.9(14) . . . . ?
O14 C35 C36 F30B 159.4(10) . . . . ?
C34 C35 C36 F30B -23.2(11) . . . . ?
Dy2 O15 C38 C39 -29.4(6) . . . . ?
Dy2 O15 C38 C43 152.9(3) . . . . ?
O15 C38 C39 C40 -4.2(6) . . . . ?
C43 C38 C39 C40 173.4(4) . . . . ?
C38 C39 C40 O16 3.2(6) . . . . ?
C38 C39 C40 C41 -176.3(3) . . . . ?
O16 C40 C41 F36B 161.8(9) . . . . ?
C39 C40 C41 F36B -18.6(10) . . . . ?
O16 C40 C41 F34A 61.3(11) . . . . ?
C39 C40 C41 F34A -119.1(11) . . . . ?
O16 C40 C41 F35A -59.0(13) . . . . ?
C39 C40 C41 F35A 120.5(13) . . . . ?
O16 C40 C41 F36A 179.6(8) . . . . ?
C39 C40 C41 F36A -0.8(9) . . . . ?
O16 C40 C41 F34B 39.5(10) . . . . ?
C39 C40 C41 F34B -140.9(9) . . . . ?
O16 C40 C41 F35B -76.0(12) . . . . ?
C39 C40 C41 F35B 103.6(12) . . . . ?
C39 C40 O16 Dy2 27.7(5) . . . . ?
C41 C40 O16 Dy2 -152.8(2) . . . . ?
O5 C18 C22 F8B -46.8(12) . . . . ?
C19 C18 C22 F8B 135.7(12) . . . . ?
O5 C18 C22 F7A 92.7(13) . . . . ?
C19 C18 C22 F7A -84.8(14) . . . . ?
O5 C18 C22 F9B -172.8(11) . . . . ?
C19 C18 C22 F9B 9.8(12) . . . . ?
O5 C18 C22 F8A -27.5(13) . . . . ?
C19 C18 C22 F8A 155.1(12) . . . . ?
O5 C18 C22 F7B 71.4(11) . . . . ?
C19 C18 C22 F7B -106.1(11) . . . . ?
O5 C18 C22 F9A -141.8(10) . . . . ?
C19 C18 C22 F9A 40.8(11) . . . . ?
O13 C33 C31 F26A 33.7(13) . . . . ?
C34 C33 C31 F26A -145.8(12) . . . . ?
O13 C33 C31 F27B -37.8(13) . . . . ?
C34 C33 C31 F27B 142.7(12) . . . . ?
O13 C33 C31 F25A 155.4(10) . . . . ?
C34 C33 C31 F25A -24.1(12) . . . . ?
O13 C33 C31 F25B -164.8(8) . . . . ?
C34 C33 C31 F25B 15.7(10) . . . . ?
O13 C33 C31 F26B 79.3(10) . . . . ?
C34 C33 C31 F26B -100.2(10) . . . . ?
O13 C33 C31 F27A -83.6(8) . . . . ?
C34 C33 C31 F27A 96.9(8) . . . . ?
F14B F13A C32 F15B 117.5(9) . . . . ?
F14B F13A C32 C23 -109.5(7) . . . . ?
O7 C23 C32 F15B 64.0(10) . . . . ?
C24 C23 C32 F15B -116.2(9) . . . . ?
O7 C23 C32 F13A -66.3(11) . . . . ?
C24 C23 C32 F13A 113.5(10) . . . . ?
O7 C23 C32 F14A 150.7(5) . . . . ?
C24 C23 C32 F14A -29.5(7) . . . . ?
O7 C23 C32 F13B -46.9(9) . . . . ?
C24 C23 C32 F13B 132.8(9) . . . . ?
O7 C23 C32 F15A 46.3(9) . . . . ?
C24 C23 C32 F15A -133.9(9) . . . . ?
O7 C23 C32 F14B -153.3(6) . . . . ?
C24 C23 C32 F14B 26.5(8) . . . . ?
O11 C28 C37 F20A 170.8(11) . . . . ?
C29 C28 C37 F20A -6.9(13) . . . . ?
O11 C28 C37 F21A 46.5(13) . . . . ?
C29 C28 C37 F21A -131.2(13) . . . . ?
O11 C28 C37 F19B -30.5(11) . . . . ?
C29 C28 C37 F19B 151.8(10) . . . . ?
O11 C28 C37 F20B -155.9(10) . . . . ?
C29 C28 C37 F20B 26.5(11) . . . . ?
O11 C28 C37 F19A -73.5(11) . . . . ?
C29 C28 C37 F19A 108.8(11) . . . . ?
O11 C28 C37 F21B 87.5(10) . . . . ?
C29 C28 C37 F21B -90.2(10) . . . . ?
O12 C30 C42 F23B -6.2(13) . . . . ?
C29 C30 C42 F23B 170.9(12) . . . . ?
O12 C30 C42 F22A 171.7(13) . . . . ?
C29 C30 C42 F22A -11.2(15) . . . . ?
O12 C30 C42 F24A -51.4(9) . . . . ?
C29 C30 C42 F24A 125.7(8) . . . . ?
O12 C30 C42 F23A 55.7(6) . . . . ?
C29 C30 C42 F23A -127.2(6) . . . . ?
O12 C30 C42 F22B 123.3(8) . . . . ?
C29 C30 C42 F22B -59.5(9) . . . . ?
O12 C30 C42 F24B -125.4(5) . . . . ?
C29 C30 C42 F24B 51.8(7) . . . . ?
F31B F32A C43 F33B 93.5(17) . . . . ?
F31B F32A C43 C38 -104.4(9) . . . . ?
F32A F31B C43 F33B -134.8(11) . . . . ?
F32A F31B C43 C38 105.5(8) . . . . ?
O15 C38 C43 F31A -166.8(7) . . . . ?
C39 C38 C43 F31A 15.3(9) . . . . ?
O15 C38 C43 F32B -6.0(8) . . . . ?
C39 C38 C43 F32B 176.1(7) . . . . ?
O15 C38 C43 F33B 119.7(12) . . . . ?
C39 C38 C43 F33B -58.2(13) . . . . ?
O15 C38 C43 F32A -47.1(10) . . . . ?
C39 C38 C43 F32A 135.0(10) . . . . ?
O15 C38 C43 F31B -124.6(10) . . . . ?
C39 C38 C43 F31B 57.5(11) . . . . ?
O15 C38 C43 F33A 76.1(8) . . . . ?
C39 C38 C43 F33A -101.8(8) . . . . ?
F31A C43 F32B F33A -96.8(11) . . . . ?
C38 C43 F32B F33A 104.9(8) . . . . ?
F15B C32 F14B F13A -106.5(18) . . . . ?
C23 C32 F14B F13A 112.3(14) . . . . ?
F31A C43 F33A F32B 124.4(9) . . . . ?
C38 C43 F33A F32B -112.3(7) . . . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.062


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.151 0.733 -0.004 11 0 ' '
2 0.349 0.767 0.004 11 1 ' '
3 0.651 0.233 -0.004 11 0 ' '
4 0.849 0.267 0.004 11 1 ' '
5 0.500 0.407 0.250 194 49 ' '
6 1.000 -0.093 0.250 194 49 ' '
7 0.000 0.273 0.250 18 1 ' '
8 0.500 0.773 0.250 18 1 ' '
9 0.151 0.267 0.496 11 1 ' '
10 0.651 0.767 0.496 11 1 ' '
11 0.349 0.233 0.504 11 1 ' '
12 0.849 0.733 0.504 11 1 ' '
13 0.500 0.593 0.750 194 49 ' '
14 1.000 1.093 0.750 194 49 ' '
15 0.000 0.727 0.750 18 1 ' '
16 0.500 0.227 0.750 18 1 ' '
_platon_squeeze_details          
;
;



