# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1Gd
_database_code_depnum_ccdc_archive 'CCDC 1875271'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 F18 Gd N6 O8'
_chemical_formula_weight         1167.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.9510(5)
_cell_length_b                   21.2966(9)
_cell_length_c                   16.6233(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.7270(10)
_cell_angle_gamma                90
_cell_volume                     4230.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.2951
_cell_measurement_theta_max      27.4558

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36309
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9683
_reflns_number_gt                8657
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0219P)²+2.8689P] 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         9683
_refine_ls_number_parameters     731
_refine_ls_number_restraints     946
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.967
_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
Gd01 Gd 0.30661(2) 0.35939(2) 0.25110(2) 0.01240(3) Uani 1 1 d . . . . .
O1 O 0.49897(10) 0.38122(6) 0.22698(8) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.61762(13) 0.58266(7) 0.29283(9) 0.0338(4) Uani 1 1 d . . . . .
O3 O 0.40284(11) 0.26126(6) 0.26043(8) 0.0195(3) Uani 1 1 d . . . . .
O4 O 0.35083(11) 0.32494(6) 0.11809(8) 0.0220(3) Uani 1 1 d . . . . .
O5 O 0.31319(10) 0.46562(6) 0.20400(8) 0.0186(3) Uani 1 1 d . . . . .
O6 O 0.15661(11) 0.37751(6) 0.15293(8) 0.0192(3) Uani 1 1 d . . . . .
O7 O 0.16608(10) 0.41424(6) 0.32249(8) 0.0177(3) Uani 1 1 d . . . . .
O8 O 0.15158(10) 0.28808(6) 0.26396(8) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.55043(12) 0.43490(7) 0.22864(9) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.60531(14) 0.53031(7) 0.25848(9) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.40330(12) 0.42982(7) 0.36308(9) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.44924(13) 0.53722(7) 0.38663(9) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.30512(13) 0.32170(7) 0.40027(9) 0.0176(3) Uani 1 1 d . . . . .
C11 C 0.3982(2) 0.65240(10) 0.45489(15) 0.0374(6) Uani 1 1 d . . . . .
H11A H 0.419851 0.651552 0.401359 0.045 Uiso 1 1 calc R U . . .
C1 C 0.45524(14) 0.48386(8) 0.34594(10) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.38785(15) 0.53617(9) 0.45399(11) 0.0182(4) Uani 1 1 d . . . . .
C3 C 0.34270(15) 0.48080(9) 0.48290(11) 0.0186(4) Uani 1 1 d . . . . .
H3A H 0.306948 0.479287 0.532232 0.022 Uiso 1 1 calc R U . . .
C4 C 0.35303(14) 0.42767(8) 0.43523(10) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.31433(15) 0.36437(8) 0.45987(11) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.29701(17) 0.34922(9) 0.54011(12) 0.0234(4) Uani 1 1 d . . . . .
H6A H 0.303547 0.379656 0.580015 0.028 Uiso 1 1 calc R U . . .
C7 C 0.26982(17) 0.28786(10) 0.55936(12) 0.0267(4) Uani 1 1 d . . . . .
H7A H 0.257903 0.276407 0.612555 0.032 Uiso 1 1 calc R U . . .
C8 C 0.26066(17) 0.24408(9) 0.49881(12) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.242689 0.202604 0.510457 0.031 Uiso 1 1 calc R U . . .
C9 C 0.27867(16) 0.26279(9) 0.42005(12) 0.0222(4) Uani 1 1 d . . . . .
H9A H 0.272036 0.233053 0.379301 0.027 Uiso 1 1 calc R U . . .
C10 C 0.37586(16) 0.59733(9) 0.49579(12) 0.0214(4) Uani 1 1 d . . . . .
N6 N 0.34398(14) 0.59526(8) 0.57279(10) 0.0237(3) Uani 1 1 d . . . . .
C12 C 0.33571(18) 0.65048(10) 0.61055(13) 0.0292(5) Uani 1 1 d . . . . .
H12A H 0.314571 0.650260 0.664200 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3565(2) 0.70774(11) 0.57497(15) 0.0377(5) Uani 1 1 d . . . . .
H13A H 0.349692 0.744818 0.604059 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3876(2) 0.70890(11) 0.49557(17) 0.0475(7) Uani 1 1 d . . . . .
H14A H 0.401302 0.746808 0.469710 0.057 Uiso 1 1 calc R U . . .
C15 C 0.53239(15) 0.48341(8) 0.27725(10) 0.0158(3) Uani 1 1 d . . . . .
C16 C 0.69040(16) 0.50834(9) 0.19873(11) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.63028(15) 0.45022(9) 0.16250(11) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.55733(18) 0.46477(11) 0.08855(12) 0.0302(5) Uani 1 1 d . . . . .
H18A H 0.604284 0.474983 0.043979 0.045 Uiso 1 1 calc R U . . .
H18B H 0.512536 0.428727 0.075260 0.045 Uiso 1 1 calc R U . . .
H18C H 0.509396 0.499734 0.099992 0.045 Uiso 1 1 calc R U . . .
C19 C 0.70352(17) 0.39336(10) 0.14616(14) 0.0299(5) Uani 1 1 d . . . . .
H19A H 0.754688 0.403038 0.103865 0.045 Uiso 1 1 calc R U . . .
H19B H 0.744862 0.382592 0.194094 0.045 Uiso 1 1 calc R U . . .
H19C H 0.657264 0.358558 0.130206 0.045 Uiso 1 1 calc R U . . .
C20 C 0.79408(17) 0.49208(11) 0.24919(13) 0.0315(5) Uani 1 1 d . . . . .
H20A H 0.852342 0.477575 0.214571 0.047 Uiso 1 1 calc R U . . .
H20B H 0.819200 0.528764 0.277712 0.047 Uiso 1 1 calc R U . . .
H20C H 0.775867 0.459697 0.286994 0.047 Uiso 1 1 calc R U . . .
C21 C 0.71534(19) 0.56080(10) 0.14003(13) 0.0310(5) Uani 1 1 d . . . . .
H21A H 0.769623 0.546686 0.101985 0.047 Uiso 1 1 calc R U . . .
H21B H 0.647788 0.572554 0.112027 0.047 Uiso 1 1 calc R U . . .
H21C H 0.744417 0.596404 0.168897 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5224(2) 0.17376(10) 0.25124(14) 0.0330(5) Uani 1 1 d . . . . .
C23 C 0.45364(16) 0.22671(9) 0.21230(12) 0.0221(4) Uani 1 1 d . . . . .
C24 C 0.45893(18) 0.23207(10) 0.12908(13) 0.0289(4) Uani 1 1 d . . . . .
H24A H 0.497588 0.202022 0.099849 0.035 Uiso 1 1 calc R U . . .
C25 C 0.40740(16) 0.28162(9) 0.08898(12) 0.0231(4) Uani 1 1 d . . . . .
C26 C 0.4248(2) 0.28754(10) -0.00200(13) 0.0326(5) Uani 1 1 d . . . . .
C27 C 0.28042(19) 0.57128(9) 0.17122(15) 0.0332(5) Uani 1 1 d . . . . .
C28 C 0.24655(16) 0.50169(9) 0.16787(12) 0.0215(4) Uani 1 1 d . . . . .
C29 C 0.14950(17) 0.48664(9) 0.12604(13) 0.0273(4) Uani 1 1 d . . . . .
H29A H 0.106721 0.518200 0.102197 0.033 Uiso 1 1 calc R U . . .
C30 C 0.11550(15) 0.42370(9) 0.11953(11) 0.0184(4) Uani 1 1 d . . . . .
C31 C 0.01763(16) 0.40896(10) 0.06128(12) 0.0248(4) Uani 1 1 d . . . . .
C32 C 0.01808(16) 0.44962(9) 0.40005(12) 0.0225(4) Uani 1 1 d . . . . .
C33 C 0.06823(15) 0.40140(8) 0.34210(10) 0.0165(3) Uani 1 1 d . . . . .
C34 C 0.00468(16) 0.34904(8) 0.32056(11) 0.0191(4) Uani 1 1 d . . . . .
H34A H -0.071263 0.348536 0.332062 0.023 Uiso 1 1 calc R U . . .
C35 C 0.05209(15) 0.29721(8) 0.28210(10) 0.0164(3) Uani 1 1 d . . . . .
C36 C -0.02519(16) 0.24192(9) 0.26084(12) 0.0223(4) Uani 1 1 d . . . . .
F1 F 0.5252(6) 0.1221(3) 0.2079(5) 0.074(2) Uani 0.737(13) 1 d D U P A 1
F1A F 0.507(2) 0.1673(13) 0.3314(11) 0.033(2) Uani 0.263(13) 1 d D U P A 2
F2 F 0.6309(4) 0.1935(3) 0.2577(3) 0.0485(10) Uani 0.737(13) 1 d D U P A 1
F2A F 0.4841(19) 0.1187(9) 0.2219(14) 0.077(5) Uani 0.263(13) 1 d D U P A 2
F3 F 0.4914(8) 0.1604(5) 0.3232(5) 0.060(2) Uani 0.737(13) 1 d D U P A 1
F3A F 0.6256(12) 0.1756(10) 0.2385(12) 0.077(5) Uani 0.263(13) 1 d D U P A 2
F4 F 0.45368(18) 0.23412(7) -0.03648(9) 0.0669(5) Uani 1 1 d . . . B 1
F5 F 0.50590(13) 0.32908(8) -0.01678(9) 0.0540(4) Uani 1 1 d . . . C 1
F6 F 0.33394(12) 0.30823(7) -0.03944(8) 0.0432(3) Uani 1 1 d . . . D 1
F7 F 0.0009(9) 0.1915(5) 0.3041(4) 0.0365(11) Uani 0.737(13) 1 d D U P A 1
F7A F -0.027(2) 0.2372(14) 0.1802(13) 0.033(3) Uani 0.263(13) 1 d D U P A 2
F8 F -0.0188(9) 0.2267(5) 0.1841(5) 0.0394(15) Uani 0.737(13) 1 d D U P A 1
F8A F -0.127(2) 0.2467(17) 0.2841(18) 0.033(3) Uani 0.263(13) 1 d D U P A 2
F9 F -0.1342(8) 0.2548(6) 0.2748(7) 0.0417(18) Uani 0.737(13) 1 d D U P A 1
F9A F 0.017(2) 0.1894(13) 0.2867(14) 0.051(5) Uani 0.263(13) 1 d D U P A 2
F10 F 0.0739(10) 0.4506(8) 0.4678(9) 0.0372(15) Uani 0.737(13) 1 d D U P A 1
F10A F -0.0823(19) 0.4402(10) 0.4150(15) 0.048(5) Uani 0.263(13) 1 d D U P A 2
F11 F 0.0209(8) 0.5077(4) 0.3681(7) 0.0381(13) Uani 0.737(13) 1 d D U P A 1
F11A F 0.075(3) 0.440(2) 0.473(3) 0.035(4) Uani 0.263(13) 1 d D U P A 2
F12 F -0.0912(6) 0.4390(3) 0.4166(5) 0.0304(12) Uani 0.737(13) 1 d D U P A 1
F12A F 0.041(2) 0.5058(13) 0.3811(18) 0.042(4) Uani 0.263(13) 1 d D U P A 2
F13 F 0.3888(3) 0.57877(19) 0.1660(5) 0.0701(15) Uani 0.737(13) 1 d D U P A 1
F13A F 0.2021(10) 0.6089(6) 0.1490(12) 0.064(3) Uani 0.263(13) 1 d D U P A 2
F14 F 0.2526(6) 0.5957(3) 0.2411(3) 0.0752(14) Uani 0.737(13) 1 d D U P A 1
F14A F 0.3649(15) 0.5807(6) 0.1230(11) 0.073(4) Uani 0.263(13) 1 d D U P A 2
F15 F 0.2324(5) 0.6062(2) 0.1149(3) 0.0632(13) Uani 0.737(13) 1 d D U P A 1
F15A F 0.3099(18) 0.5897(6) 0.2413(7) 0.072(4) Uani 0.263(13) 1 d D U P A 2
F16 F 0.05496(11) 0.40025(8) -0.01286(8) 0.0469(4) Uani 1 1 d . . . E 1
F17 F -0.05764(10) 0.45551(6) 0.05734(8) 0.0336(3) Uani 1 1 d . . . F 1
F18 F -0.03696(11) 0.35750(6) 0.08319(9) 0.0398(3) Uani 1 1 d . . . G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd01 O7 2.3757(12) . ?
Gd01 O1 2.3843(12) . ?
Gd01 O3 2.3895(12) . ?
Gd01 O4 2.3949(13) . ?
Gd01 O5 2.3955(12) . ?
Gd01 O8 2.4073(12) . ?
Gd01 O6 2.4395(13) . ?
Gd01 N5 2.6068(15) . ?
Gd01 N3 2.6448(15) . ?
O1 N1 1.2983(18) . ?
O2 N2 1.260(2) . ?
O3 C23 1.250(2) . ?
O4 C25 1.245(2) . ?
O5 C28 1.254(2) . ?
O6 C30 1.229(2) . ?
O7 C33 1.248(2) . ?
O8 C35 1.246(2) . ?
N1 C15 1.331(2) . ?
N1 C17 1.501(2) . ?
N2 C15 1.364(2) . ?
N2 C16 1.505(2) . ?
N3 C1 1.340(2) . ?
N3 C4 1.349(2) . ?
N4 C1 1.325(2) . ?
N4 C2 1.347(2) . ?
N5 C9 1.336(2) . ?
N5 C5 1.348(2) . ?
C11 C10 1.383(3) . ?
C11 C14 1.387(3) . ?
C11 H11A 0.9300 . ?
C1 C15 1.477(2) . ?
C2 C3 1.385(3) . ?
C2 C10 1.484(3) . ?
C3 C4 1.388(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.485(2) . ?
C5 C6 1.390(3) . ?
C6 C7 1.385(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.388(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N6 1.341(2) . ?
N6 C12 1.337(2) . ?
C12 C13 1.379(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C21 1.515(3) . ?
C16 C20 1.527(3) . ?
C16 C17 1.549(3) . ?
C17 C19 1.521(3) . ?
C17 C18 1.530(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 F3A 1.254(14) . ?
C22 F3 1.289(8) . ?
C22 F1 1.315(6) . ?
C22 F1A 1.36(2) . ?
C22 F2 1.366(5) . ?
C22 F2A 1.349(16) . ?
C22 C23 1.534(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.388(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.534(3) . ?
C26 F6 1.320(3) . ?
C26 F4 1.322(2) . ?
C26 F5 1.338(3) . ?
C27 F15A 1.275(11) . ?
C27 F13A 1.283(10) . ?
C27 F13 1.310(4) . ?
C27 F15 1.321(4) . ?
C27 F14 1.318(5) . ?
C27 F14A 1.313(9) . ?
C27 C28 1.537(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.405(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.541(3) . ?
C31 F18 1.329(2) . ?
C31 F16 1.329(2) . ?
C31 F17 1.340(2) . ?
C32 F10A 1.24(2) . ?
C32 F12A 1.27(2) . ?
C32 F10 1.303(11) . ?
C32 F11 1.346(8) . ?
C32 F12 1.356(7) . ?
C32 F11A 1.40(3) . ?
C32 C33 1.535(2) . ?
C33 C34 1.393(3) . ?
C34 C35 1.399(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.535(2) . ?
C36 F8A 1.29(2) . ?
C36 F9A 1.30(2) . ?
C36 F8 1.320(9) . ?
C36 F7 1.328(8) . ?
C36 F9 1.355(8) . ?
C36 F7A 1.34(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Gd01 O1 132.64(4) . . ?
O7 Gd01 O3 137.76(4) . . ?
O1 Gd01 O3 73.57(4) . . ?
O7 Gd01 O4 141.03(4) . . ?
O1 Gd01 O4 71.33(4) . . ?
O3 Gd01 O4 71.36(4) . . ?
O7 Gd01 O5 74.06(4) . . ?
O1 Gd01 O5 74.05(4) . . ?
O3 Gd01 O5 146.04(4) . . ?
O4 Gd01 O5 88.80(4) . . ?
O7 Gd01 O8 73.51(4) . . ?
O1 Gd01 O8 151.97(4) . . ?
O3 Gd01 O8 79.21(4) . . ?
O4 Gd01 O8 93.89(4) . . ?
O5 Gd01 O8 130.79(4) . . ?
O7 Gd01 O6 74.83(4) . . ?
O1 Gd01 O6 123.96(4) . . ?
O3 Gd01 O6 122.05(4) . . ?
O4 Gd01 O6 66.41(4) . . ?
O5 Gd01 O6 70.06(4) . . ?
O8 Gd01 O6 66.38(4) . . ?
O7 Gd01 N5 70.29(4) . . ?
O1 Gd01 N5 103.78(5) . . ?
O3 Gd01 N5 71.22(5) . . ?
O4 Gd01 N5 142.01(5) . . ?
O5 Gd01 N5 127.04(5) . . ?
O8 Gd01 N5 72.94(5) . . ?
O6 Gd01 N5 132.16(5) . . ?
O7 Gd01 N3 71.03(4) . . ?
O1 Gd01 N3 66.06(4) . . ?
O3 Gd01 N3 104.16(4) . . ?
O4 Gd01 N3 136.38(5) . . ?
O5 Gd01 N3 71.26(4) . . ?
O8 Gd01 N3 128.69(4) . . ?
O6 Gd01 N3 133.78(4) . . ?
N5 Gd01 N3 60.87(5) . . ?
N1 O1 Gd01 128.72(10) . . ?
C23 O3 Gd01 135.29(13) . . ?
C25 O4 Gd01 135.47(13) . . ?
C28 O5 Gd01 135.38(12) . . ?
C30 O6 Gd01 135.64(12) . . ?
C33 O7 Gd01 133.89(11) . . ?
C35 O8 Gd01 131.38(11) . . ?
O1 N1 C15 128.04(15) . . ?
O1 N1 C17 118.76(14) . . ?
C15 N1 C17 112.67(14) . . ?
O2 N2 C15 127.96(16) . . ?
O2 N2 C16 119.88(15) . . ?
C15 N2 C16 111.24(14) . . ?
C1 N3 C4 115.52(15) . . ?
C1 N3 Gd01 122.47(11) . . ?
C4 N3 Gd01 114.27(11) . . ?
C1 N4 C2 116.35(16) . . ?
C9 N5 C5 118.01(16) . . ?
C9 N5 Gd01 121.85(12) . . ?
C5 N5 Gd01 119.36(11) . . ?
C10 C11 C14 118.5(2) . . ?
C10 C11 H11A 120.8 . . ?
C14 C11 H11A 120.8 . . ?
N4 C1 N3 126.87(16) . . ?
N4 C1 C15 116.02(15) . . ?
N3 C1 C15 117.02(15) . . ?
N4 C2 C3 121.42(16) . . ?
N4 C2 C10 115.56(16) . . ?
C3 C2 C10 122.98(17) . . ?
C2 C3 C4 117.26(17) . . ?
C2 C3 H3A 121.4 . . ?
C4 C3 H3A 121.4 . . ?
N3 C4 C3 121.60(16) . . ?
N3 C4 C5 114.83(15) . . ?
C3 C4 C5 123.53(16) . . ?
N5 C5 C6 122.49(17) . . ?
N5 C5 C4 115.60(15) . . ?
C6 C5 C4 121.74(16) . . ?
C7 C6 C5 118.60(18) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C8 C7 C6 119.16(18) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 118.94(18) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N5 C9 C8 122.80(18) . . ?
N5 C9 H9A 118.6 . . ?
C8 C9 H9A 118.6 . . ?
N6 C10 C11 123.78(18) . . ?
N6 C10 C2 116.64(17) . . ?
C11 C10 C2 119.58(18) . . ?
C12 N6 C10 116.29(18) . . ?
N6 C12 C13 124.1(2) . . ?
N6 C12 H12A 117.9 . . ?
C13 C12 H12A 117.9 . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C13 C14 C11 118.7(2) . . ?
C13 C14 H14A 120.7 . . ?
C11 C14 H14A 120.7 . . ?
N1 C15 N2 108.70(15) . . ?
N1 C15 C1 125.59(15) . . ?
N2 C15 C1 125.38(15) . . ?
N2 C16 C21 109.61(16) . . ?
N2 C16 C20 104.97(16) . . ?
C21 C16 C20 110.85(17) . . ?
N2 C16 C17 101.02(14) . . ?
C21 C16 C17 115.65(17) . . ?
C20 C16 C17 113.67(17) . . ?
N1 C17 C19 109.30(15) . . ?
N1 C17 C18 105.76(15) . . ?
C19 C17 C18 109.96(17) . . ?
N1 C17 C16 100.66(14) . . ?
C19 C17 C16 116.13(16) . . ?
C18 C17 C16 114.03(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F3 C22 F1 109.4(6) . . ?
F3A C22 F1A 108.7(12) . . ?
F3 C22 F2 106.2(5) . . ?
F1 C22 F2 105.7(4) . . ?
F3A C22 F2A 107.2(10) . . ?
F1A C22 F2A 102.5(13) . . ?
F3A C22 C23 115.4(7) . . ?
F3 C22 C23 113.3(5) . . ?
F1 C22 C23 113.6(4) . . ?
F1A C22 C23 114.1(12) . . ?
F2 C22 C23 108.0(3) . . ?
F2A C22 C23 108.0(10) . . ?
O3 C23 C24 128.10(18) . . ?
O3 C23 C22 115.14(18) . . ?
C24 C23 C22 116.70(17) . . ?
C25 C24 C23 120.99(18) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
O4 C25 C24 128.05(19) . . ?
O4 C25 C26 113.77(18) . . ?
C24 C25 C26 118.10(17) . . ?
F6 C26 F4 107.51(19) . . ?
F6 C26 F5 106.63(19) . . ?
F4 C26 F5 107.2(2) . . ?
F6 C26 C25 111.81(18) . . ?
F4 C26 C25 113.33(18) . . ?
F5 C26 C25 110.05(17) . . ?
F15A C27 F13A 105.3(8) . . ?
F13 C27 F15 107.8(3) . . ?
F13 C27 F14 105.8(3) . . ?
F15 C27 F14 106.9(3) . . ?
F15A C27 F14A 107.8(7) . . ?
F13A C27 F14A 107.0(7) . . ?
F15A C27 C28 113.6(6) . . ?
F13A C27 C28 113.6(6) . . ?
F13 C27 C28 112.0(2) . . ?
F15 C27 C28 113.9(3) . . ?
F14 C27 C28 110.0(3) . . ?
F14A C27 C28 109.3(5) . . ?
O5 C28 C29 128.49(18) . . ?
O5 C28 C27 114.08(17) . . ?
C29 C28 C27 117.43(17) . . ?
C28 C29 C30 120.00(18) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
O6 C30 C29 127.99(18) . . ?
O6 C30 C31 114.63(17) . . ?
C29 C30 C31 117.33(17) . . ?
F18 C31 F16 108.12(18) . . ?
F18 C31 F17 106.98(16) . . ?
F16 C31 F17 106.92(16) . . ?
F18 C31 C30 111.53(16) . . ?
F16 C31 C30 110.48(16) . . ?
F17 C31 C30 112.56(16) . . ?
F10A C32 F12A 114.6(15) . . ?
F10 C32 F11 108.2(7) . . ?
F10 C32 F12 108.2(7) . . ?
F11 C32 F12 105.2(5) . . ?
F10A C32 F11A 105.3(18) . . ?
F12A C32 F11A 104.1(19) . . ?
F10A C32 C33 113.7(11) . . ?
F12A C32 C33 112.8(15) . . ?
F10 C32 C33 110.7(9) . . ?
F11 C32 C33 110.8(6) . . ?
F12 C32 C33 113.6(3) . . ?
F11A C32 C33 105(2) . . ?
O7 C33 C34 128.14(17) . . ?
O7 C33 C32 113.06(15) . . ?
C34 C33 C32 118.74(16) . . ?
C33 C34 C35 121.76(17) . . ?
C33 C34 H34A 119.1 . . ?
C35 C34 H34A 119.1 . . ?
O8 C35 C34 128.84(17) . . ?
O8 C35 C36 113.45(16) . . ?
C34 C35 C36 117.68(16) . . ?
F8A C36 F9A 109.6(16) . . ?
F8 C36 F7 108.0(6) . . ?
F8 C36 F9 106.4(6) . . ?
F7 C36 F9 106.9(6) . . ?
F8A C36 F7A 107.5(16) . . ?
F9A C36 F7A 105.6(15) . . ?
F8A C36 C35 116.0(18) . . ?
F9A C36 C35 110.7(16) . . ?
F8 C36 C35 111.6(5) . . ?
F7 C36 C35 111.1(6) . . ?
F9 C36 C35 112.4(7) . . ?
F7A C36 C35 106.9(11) . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_6Yb
_database_code_depnum_ccdc_archive 'CCDC 1875276'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 F18 N6 O8 Yb'
_chemical_formula_weight         1183.65

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   33.965(13)
_cell_length_b                   13.913(5)
_cell_length_c                   20.458(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.692(5)
_cell_angle_gamma                90
_cell_volume                     8784(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.691
_cell_measurement_theta_max      27.371

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             4624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.262
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_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  'φ and ω scans'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_reflns_number            38605
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10026
_reflns_number_gt                8214
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0313P)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         10026
_refine_ls_number_parameters     758
_refine_ls_number_restraints     1009
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb01 Yb 0.61692(2) 0.30021(2) 0.56820(2) 0.01932(6) Uani 1 1 d . . . . .
O1 O 0.59515(7) -0.09121(18) 0.42637(14) 0.0346(6) Uani 1 1 d . . . . .
O2 O 0.65342(7) 0.15271(16) 0.59376(13) 0.0249(5) Uani 1 1 d . . . . .
O3 O 0.61305(7) 0.24144(16) 0.45913(13) 0.0251(5) Uani 1 1 d . . . . .
O4 O 0.55039(8) 0.34974(17) 0.48337(14) 0.0289(5) Uani 1 1 d . . . . .
O5 O 0.62627(8) 0.42679(18) 0.49569(15) 0.0331(6) Uani 1 1 d . . . . .
O6 O 0.62298(8) 0.44332(16) 0.62709(14) 0.0292(6) Uani 1 1 d . . . . .
O7 O 0.68946(7) 0.33098(18) 0.60142(13) 0.0269(5) Uani 1 1 d . . . . .
O8 O 0.65076(7) 0.27002(17) 0.69244(13) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.62098(8) -0.0382(2) 0.47601(16) 0.0223(6) Uani 1 1 d . . . . .
N2 N 0.64824(8) 0.07701(18) 0.55511(15) 0.0190(6) Uani 1 1 d . . . . .
N3 N 0.53538(8) 0.03748(19) 0.43457(15) 0.0216(6) Uani 1 1 d . . . . .
N4 N 0.56510(8) 0.15013(18) 0.53049(15) 0.0196(6) Uani 1 1 d . . . . .
C6 C 0.46705(12) -0.0265(3) 0.3098(2) 0.0364(9) Uani 1 1 d . . . . .
H6A H 0.495249 -0.034229 0.314200 0.044 Uiso 1 1 calc R U . . .
N6 N 0.55941(9) 0.28850(18) 0.61653(16) 0.0228(6) Uani 1 1 d . . . . .
F1 F 0.70706(10) 0.1579(2) 0.82713(17) 0.0725(9) Uani 1 1 d . . . . .
F2 F 0.72626(12) 0.3014(3) 0.86463(16) 0.1013(16) Uani 1 1 d . . . . .
F3 F 0.66034(9) 0.2589(2) 0.82562(14) 0.0560(7) Uani 1 1 d . . . . .
F4 F 0.7997(3) 0.3452(9) 0.7139(6) 0.064(2) Uani 0.655(7) 1 d D U P A 1
F4A F 0.7567(9) 0.4374(17) 0.6128(13) 0.065(4) Uani 0.345(7) 1 d D U P A 2
F5 F 0.7688(4) 0.3054(9) 0.6027(6) 0.064(3) Uani 0.655(7) 1 d D U P A 1
F5A F 0.7969(8) 0.3783(19) 0.7124(11) 0.088(7) Uani 0.345(7) 1 d D U P A 2
F6 F 0.7637(5) 0.4476(9) 0.6345(7) 0.082(4) Uani 0.655(7) 1 d D U P A 1
F6A F 0.7764(9) 0.2912(18) 0.6194(14) 0.081(6) Uani 0.345(7) 1 d D U P A 2
F7 F 0.4824(4) 0.4644(8) 0.4151(7) 0.071(3) Uani 0.655(7) 1 d D U P A 1
F7A F 0.4752(10) 0.422(2) 0.3197(12) 0.083(7) Uani 0.345(7) 1 d D U P A 2
F8 F 0.4583(4) 0.3227(7) 0.3838(7) 0.087(4) Uani 0.655(7) 1 d D U P A 1
F8A F 0.4958(7) 0.4912(12) 0.4193(13) 0.068(5) Uani 0.345(7) 1 d D U P A 2
F9 F 0.4733(4) 0.4115(11) 0.3117(6) 0.0518(19) Uani 0.655(7) 1 d D U P A 1
F9A F 0.4630(8) 0.3607(15) 0.4063(14) 0.092(6) Uani 0.345(7) 1 d D U P A 2
F10 F 0.6113(6) 0.1243(9) 0.3536(10) 0.093(5) Uani 0.655(7) 1 d D U P A 1
F10A F 0.6300(8) 0.2747(18) 0.3283(14) 0.080(5) Uani 0.345(7) 1 d D U P A 2
F11 F 0.6396(4) 0.2577(12) 0.3479(8) 0.091(3) Uani 0.655(7) 1 d D U P A 1
F11A F 0.5699(9) 0.204(3) 0.2757(16) 0.102(8) Uani 0.345(7) 1 d D U P A 2
F12 F 0.5752(4) 0.2267(14) 0.2729(7) 0.089(4) Uani 0.655(7) 1 d D U P A 1
F12A F 0.6228(10) 0.1331(19) 0.3579(18) 0.068(5) Uani 0.345(7) 1 d D U P A 2
F13 F 0.6230(3) 0.5667(5) 0.7242(5) 0.0622(19) Uani 0.655(7) 1 d D U P A 1
F13A F 0.6806(6) 0.6496(11) 0.7080(8) 0.114(5) Uani 0.345(7) 1 d D U P A 2
F14 F 0.68833(18) 0.5727(7) 0.7376(4) 0.101(3) Uani 0.655(7) 1 d D U P A 1
F14A F 0.6210(4) 0.6061(13) 0.7068(10) 0.100(6) Uani 0.345(7) 1 d D U P A 2
F15 F 0.6433(3) 0.6781(3) 0.6773(3) 0.080(2) Uani 0.655(7) 1 d D U P A 1
F15A F 0.6748(5) 0.5225(9) 0.7569(7) 0.090(4) Uani 0.345(7) 1 d D U P A 2
F16 F 0.6661(4) 0.4975(5) 0.4186(5) 0.114(3) Uani 0.655(7) 1 d D U P A 1
F16A F 0.6359(6) 0.6508(7) 0.4409(8) 0.087(5) Uani 0.345(7) 1 d D U P A 2
F17 F 0.6191(3) 0.5995(10) 0.4072(6) 0.155(5) Uani 0.655(7) 1 d D U P A 1
F17A F 0.6820(5) 0.5442(16) 0.4490(11) 0.132(7) Uani 0.345(7) 1 d D U P A 2
F18 F 0.6833(3) 0.6224(6) 0.4780(4) 0.110(3) Uani 0.655(7) 1 d D U P A 1
F18A F 0.6156(6) 0.5306(9) 0.3822(6) 0.107(5) Uani 0.345(7) 1 d D U P A 2
C00T C 0.63976(12) 0.5226(3) 0.6264(2) 0.0346(9) Uani 1 1 d . . . . .
C00X C 0.58785(12) 0.2584(3) 0.3954(2) 0.0301(8) Uani 1 1 d . . . . .
C1 C 0.56815(10) 0.0800(2) 0.48791(17) 0.0192(6) Uani 1 1 d . . . . .
C01A C 0.64149(14) 0.5084(3) 0.5107(3) 0.0423(10) Uani 1 1 d . . . . .
C01C C 0.65084(17) 0.5591(3) 0.5744(3) 0.0551(13) Uani 1 1 d . . . . .
H01A H 0.664745 0.618283 0.581470 0.066 Uiso 1 1 calc R U . . .
C01F C 0.72523(12) 0.3045(3) 0.7267(2) 0.0362(9) Uani 1 1 d . . . . .
H01B H 0.752163 0.306062 0.765706 0.043 Uiso 1 1 calc R U . . .
C01J C 0.54900(14) 0.3076(3) 0.3697(2) 0.0386(10) Uani 1 1 d . . . . .
H01C H 0.533076 0.313747 0.320270 0.046 Uiso 1 1 calc R U . . .
C01K C 0.53309(12) 0.3484(3) 0.4162(2) 0.0323(8) Uani 1 1 d . . . . .
C01O C 0.65064(14) 0.5833(3) 0.6945(3) 0.0477(10) Uani 1 1 d . . . . .
C01R C 0.76408(13) 0.3571(4) 0.6522(3) 0.0458(10) Uani 1 1 d . . . . .
C01T C 0.69571(13) 0.2503(3) 0.8143(2) 0.0435(10) Uani 1 1 d . . . . .
C01U C 0.48774(15) 0.3936(4) 0.3832(3) 0.0534(12) Uani 1 1 d . . . . .
C01V C 0.6498(2) 0.5577(4) 0.4500(4) 0.0669(14) Uani 1 1 d . . . . .
C2 C 0.52520(10) 0.1705(2) 0.52458(19) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.48874(10) 0.1290(2) 0.47077(19) 0.0240(7) Uani 1 1 d . . . . .
H3A H 0.461001 0.143179 0.466456 0.029 Uiso 1 1 calc R U . . .
C4 C 0.49524(10) 0.0660(2) 0.42405(19) 0.0223(7) Uani 1 1 d . . . . .
C5 C 0.45891(10) 0.0228(2) 0.36148(19) 0.0248(7) Uani 1 1 d . . . . .
N5 N 0.41923(9) 0.0348(2) 0.35927(17) 0.0322(7) Uani 1 1 d . . . . .
C7 C 0.38661(12) -0.0036(3) 0.3027(2) 0.0410(10) Uani 1 1 d . . . . .
H7A H 0.358773 0.002676 0.300289 0.049 Uiso 1 1 calc R U . . .
C8 C 0.39129(13) -0.0516(3) 0.2480(2) 0.0434(10) Uani 1 1 d . . . . .
H8A H 0.367211 -0.075218 0.209194 0.052 Uiso 1 1 calc R U . . .
C9 C 0.43242(13) -0.0642(3) 0.2514(2) 0.0450(10) Uani 1 1 d . . . . .
H9A H 0.436718 -0.097149 0.215391 0.054 Uiso 1 1 calc R U . . .
C10 C 0.52309(10) 0.2365(2) 0.57982(19) 0.0235(7) Uani 1 1 d . . . . .
C11 C 0.48753(11) 0.2393(3) 0.5962(2) 0.0331(8) Uani 1 1 d . . . . .
H11A H 0.463191 0.202132 0.570330 0.040 Uiso 1 1 calc R U . . .
C012 C 0.60237(17) 0.2163(3) 0.3396(2) 0.0493(11) Uani 1 1 d . . . . .
C12 C 0.48858(13) 0.2977(3) 0.6510(3) 0.0388(10) Uani 1 1 d . . . . .
H12A H 0.464672 0.302001 0.661976 0.047 Uiso 1 1 calc R U . . .
C13 C 0.52564(13) 0.3497(3) 0.6896(2) 0.0353(9) Uani 1 1 d . . . . .
H13A H 0.527422 0.388596 0.727719 0.042 Uiso 1 1 calc R U . . .
C14 C 0.56020(11) 0.3429(3) 0.6706(2) 0.0296(8) Uani 1 1 d . . . . .
H14A H 0.585132 0.378067 0.696778 0.036 Uiso 1 1 calc R U . . .
C15 C 0.61149(10) 0.0430(2) 0.50383(18) 0.0195(6) Uani 1 1 d . . . . .
C16 C 0.66677(10) -0.0713(2) 0.52158(19) 0.0249(7) Uani 1 1 d . . . . .
C017 C 0.68883(11) 0.2771(3) 0.7379(2) 0.0272(8) Uani 1 1 d . . . . .
C17 C 0.68774(10) 0.0239(2) 0.55898(19) 0.0246(7) Uani 1 1 d . . . . .
C18 C 0.70691(12) 0.0856(3) 0.5178(2) 0.0404(10) Uani 1 1 d . . . . .
H18A H 0.732408 0.055025 0.518411 0.061 Uiso 1 1 calc R U . . .
H18B H 0.685964 0.092918 0.468890 0.061 Uiso 1 1 calc R U . . .
H18C H 0.714402 0.147672 0.540044 0.061 Uiso 1 1 calc R U . . .
C018 C 0.72236(11) 0.3288(3) 0.6602(2) 0.0287(8) Uani 1 1 d . . . . .
C19 C 0.71974(11) 0.0145(3) 0.6374(2) 0.0391(10) Uani 1 1 d . . . . .
H19A H 0.745041 -0.019315 0.640299 0.059 Uiso 1 1 calc R U . . .
H19B H 0.727894 0.077401 0.658014 0.059 Uiso 1 1 calc R U . . .
H19C H 0.706467 -0.020325 0.663404 0.059 Uiso 1 1 calc R U . . .
C20 C 0.68621(12) -0.1143(3) 0.4729(2) 0.0380(9) Uani 1 1 d . . . . .
H20A H 0.715277 -0.135362 0.501640 0.057 Uiso 1 1 calc R U . . .
H20B H 0.668995 -0.168031 0.447081 0.057 Uiso 1 1 calc R U . . .
H20C H 0.686568 -0.066480 0.439279 0.057 Uiso 1 1 calc R U . . .
C21 C 0.66210(13) -0.1478(3) 0.5709(2) 0.0360(9) Uani 1 1 d . . . . .
H21A H 0.690201 -0.172297 0.601700 0.054 Uiso 1 1 calc R U . . .
H21B H 0.648799 -0.120158 0.599713 0.054 Uiso 1 1 calc R U . . .
H21C H 0.644351 -0.199261 0.542472 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb01 O6 2.292(2) . ?
Yb01 O4 2.306(2) . ?
Yb01 O7 2.306(2) . ?
Yb01 O3 2.328(3) . ?
Yb01 O2 2.341(2) . ?
Yb01 O8 2.349(3) . ?
Yb01 O5 2.407(3) . ?
Yb01 N6 2.536(3) . ?
Yb01 N4 2.630(3) . ?
O1 N1 1.265(4) . ?
O2 N2 1.284(3) . ?
O3 C00X 1.247(4) . ?
O4 C01K 1.248(5) . ?
O5 C01A 1.233(5) . ?
O6 C00T 1.245(4) . ?
O7 C018 1.255(4) . ?
O8 C017 1.242(4) . ?
N1 C15 1.362(4) . ?
N1 C16 1.513(4) . ?
N2 C15 1.337(4) . ?
N2 C17 1.505(4) . ?
N3 C1 1.328(4) . ?
N3 C4 1.348(4) . ?
N4 C2 1.340(4) . ?
N4 C1 1.341(4) . ?
C6 C5 1.382(5) . ?
C6 C9 1.382(5) . ?
C6 H6A 0.9300 . ?
N6 C14 1.331(5) . ?
N6 C10 1.355(4) . ?
F1 C01T 1.336(6) . ?
F2 C01T 1.323(5) . ?
F3 C01T 1.321(5) . ?
F4 C01R 1.344(10) . ?
F4A C01R 1.34(2) . ?
F5 C01R 1.306(12) . ?
F5A C01R 1.30(2) . ?
F6 C01R 1.309(13) . ?
F6A C01R 1.30(2) . ?
F7 C01U 1.238(12) . ?
F7A C01U 1.25(2) . ?
F8 C01U 1.409(10) . ?
F8A C01U 1.516(19) . ?
F9 C01U 1.357(12) . ?
F9A C01U 1.21(2) . ?
F10 C012 1.320(13) . ?
F10A C012 1.33(2) . ?
F11 C012 1.333(13) . ?
F11A C012 1.32(2) . ?
F12 C012 1.296(13) . ?
F12A C012 1.32(2) . ?
F13 C01O 1.332(8) . ?
F13A C01O 1.315(10) . ?
F14 C01O 1.222(7) . ?
F14A C01O 1.178(13) . ?
F15 C01O 1.361(6) . ?
F15A C01O 1.464(12) . ?
F16 C01V 1.311(9) . ?
F16A C01V 1.364(12) . ?
F17 C01V 1.195(9) . ?
F17A C01V 1.118(13) . ?
F18 C01V 1.375(8) . ?
F18A C01V 1.439(14) . ?
C00T C01C 1.366(6) . ?
C00T C01O 1.537(6) . ?
C00X C01J 1.381(5) . ?
C00X C012 1.536(6) . ?
C1 C15 1.462(4) . ?
C01A C01C 1.397(6) . ?
C01A C01V 1.544(6) . ?
C01C H01A 0.9300 . ?
C01F C018 1.364(6) . ?
C01F C017 1.401(5) . ?
C01F H01B 0.9300 . ?
C01J C01K 1.397(6) . ?
C01J H01C 0.9300 . ?
C01K C01U 1.534(5) . ?
C01R C018 1.544(5) . ?
C01T C017 1.528(6) . ?
C2 C3 1.393(5) . ?
C2 C10 1.481(5) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.484(5) . ?
C5 N5 1.340(4) . ?
N5 C7 1.335(5) . ?
C7 C8 1.368(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(5) . ?
C11 C12 1.374(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C21 1.520(5) . ?
C16 C20 1.529(5) . ?
C16 C17 1.546(5) . ?
C17 C19 1.522(5) . ?
C17 C18 1.527(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
O6 Yb01 O4 88.88(9) . . ?
O6 Yb01 O7 80.42(9) . . ?
O4 Yb01 O7 139.19(9) . . ?
O6 Yb01 O3 139.98(9) . . ?
O4 Yb01 O3 74.84(9) . . ?
O7 Yb01 O3 88.47(8) . . ?
O6 Yb01 O2 136.17(9) . . ?
O4 Yb01 O2 133.72(8) . . ?
O7 Yb01 O2 72.30(9) . . ?
O3 Yb01 O2 73.67(8) . . ?
O6 Yb01 O8 71.97(9) . . ?
O4 Yb01 O8 138.64(8) . . ?
O7 Yb01 O8 74.61(8) . . ?
O3 Yb01 O8 141.31(8) . . ?
O2 Yb01 O8 68.13(8) . . ?
O6 Yb01 O5 71.48(9) . . ?
O4 Yb01 O5 69.98(9) . . ?
O7 Yb01 O5 69.27(9) . . ?
O3 Yb01 O5 68.62(9) . . ?
O2 Yb01 O5 125.80(9) . . ?
O8 Yb01 O5 131.81(9) . . ?
O6 Yb01 N6 76.44(9) . . ?
O4 Yb01 N6 68.93(9) . . ?
O7 Yb01 N6 143.05(9) . . ?
O3 Yb01 N6 127.36(9) . . ?
O2 Yb01 N6 106.19(9) . . ?
O8 Yb01 N6 71.04(9) . . ?
O5 Yb01 N6 127.48(9) . . ?
O6 Yb01 N4 138.25(9) . . ?
O4 Yb01 N4 72.01(9) . . ?
O7 Yb01 N4 137.35(8) . . ?
O3 Yb01 N4 71.16(8) . . ?
O2 Yb01 N4 66.21(8) . . ?
O8 Yb01 N4 98.07(8) . . ?
O5 Yb01 N4 130.11(9) . . ?
N6 Yb01 N4 62.19(9) . . ?
N2 O2 Yb01 131.14(18) . . ?
C00X O3 Yb01 132.5(2) . . ?
C01K O4 Yb01 133.4(2) . . ?
C01A O5 Yb01 132.1(3) . . ?
C00T O6 Yb01 134.8(3) . . ?
C018 O7 Yb01 133.8(2) . . ?
C017 O8 Yb01 132.9(2) . . ?
O1 N1 C15 127.8(3) . . ?
O1 N1 C16 120.4(3) . . ?
C15 N1 C16 110.9(3) . . ?
O2 N2 C15 128.0(3) . . ?
O2 N2 C17 118.7(2) . . ?
C15 N2 C17 112.8(3) . . ?
C1 N3 C4 116.4(3) . . ?
C2 N4 C1 116.4(3) . . ?
C2 N4 Yb01 112.7(2) . . ?
C1 N4 Yb01 123.0(2) . . ?
C5 C6 C9 118.6(4) . . ?
C5 C6 H6A 120.7 . . ?
C9 C6 H6A 120.7 . . ?
C14 N6 C10 117.5(3) . . ?
C14 N6 Yb01 122.4(2) . . ?
C10 N6 Yb01 119.3(2) . . ?
O6 C00T C01C 127.9(4) . . ?
O6 C00T C01O 114.4(4) . . ?
C01C C00T C01O 117.6(4) . . ?
O3 C00X C01J 128.4(4) . . ?
O3 C00X C012 114.3(3) . . ?
C01J C00X C012 117.3(4) . . ?
N3 C1 N4 126.3(3) . . ?
N3 C1 C15 116.5(3) . . ?
N4 C1 C15 117.1(3) . . ?
O5 C01A C01C 127.3(4) . . ?
O5 C01A C01V 114.1(4) . . ?
C01C C01A C01V 118.7(4) . . ?
C00T C01C C01A 120.7(4) . . ?
C00T C01C H01A 119.7 . . ?
C01A C01C H01A 119.7 . . ?
C018 C01F C017 122.0(3) . . ?
C018 C01F H01B 119.0 . . ?
C017 C01F H01B 119.0 . . ?
C00X C01J C01K 121.5(4) . . ?
C00X C01J H01C 119.3 . . ?
C01K C01J H01C 119.3 . . ?
O4 C01K C01J 128.2(4) . . ?
O4 C01K C01U 113.8(4) . . ?
C01J C01K C01U 118.0(4) . . ?
F14A C01O F13A 114.9(10) . . ?
F14 C01O F13 112.1(7) . . ?
F14 C01O F15 109.0(6) . . ?
F13 C01O F15 101.5(5) . . ?
F14A C01O F15A 100.8(10) . . ?
F13A C01O F15A 96.9(9) . . ?
F14A C01O C00T 116.0(9) . . ?
F14 C01O C00T 111.7(5) . . ?
F13A C01O C00T 116.5(7) . . ?
F13 C01O C00T 111.7(5) . . ?
F15 C01O C00T 110.3(5) . . ?
F15A C01O C00T 108.0(6) . . ?
F5A C01R F6A 108.3(15) . . ?
F5 C01R F6 107.8(9) . . ?
F5A C01R F4A 104.5(15) . . ?
F6A C01R F4A 107.3(15) . . ?
F5 C01R F4 107.8(8) . . ?
F6 C01R F4 106.2(8) . . ?
F5A C01R C018 114.7(14) . . ?
F6A C01R C018 112.4(13) . . ?
F5 C01R C018 111.0(6) . . ?
F6 C01R C018 111.8(9) . . ?
F4A C01R C018 109.1(14) . . ?
F4 C01R C018 112.0(6) . . ?
F3 C01T F2 106.8(4) . . ?
F3 C01T F1 105.1(3) . . ?
F2 C01T F1 107.2(4) . . ?
F3 C01T C017 113.4(3) . . ?
F2 C01T C017 113.6(3) . . ?
F1 C01T C017 110.2(4) . . ?
F9A C01U F7A 122.2(17) . . ?
F7 C01U F9 110.9(8) . . ?
F7 C01U F8 106.9(8) . . ?
F9 C01U F8 101.6(7) . . ?
F9A C01U F8A 99.2(13) . . ?
F7A C01U F8A 98.1(15) . . ?
F9A C01U C01K 113.9(13) . . ?
F7 C01U C01K 115.8(7) . . ?
F7A C01U C01K 115.5(15) . . ?
F9 C01U C01K 113.3(6) . . ?
F8 C01U C01K 107.2(6) . . ?
F8A C01U C01K 102.1(8) . . ?
F17 C01V F16 111.6(8) . . ?
F17A C01V F16A 116.3(10) . . ?
F17 C01V F18 107.7(7) . . ?
F16 C01V F18 100.2(7) . . ?
F17A C01V F18A 109.9(12) . . ?
F16A C01V F18A 91.3(9) . . ?
F17A C01V C01A 116.7(10) . . ?
F17 C01V C01A 114.2(7) . . ?
F16 C01V C01A 111.5(5) . . ?
F16A C01V C01A 111.2(7) . . ?
F18 C01V C01A 110.7(5) . . ?
F18A C01V C01A 108.3(7) . . ?
N4 C2 C3 121.0(3) . . ?
N4 C2 C10 115.6(3) . . ?
C3 C2 C10 123.4(3) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 H3A 121.2 . . ?
C2 C3 H3A 121.2 . . ?
N3 C4 C3 121.3(3) . . ?
N3 C4 C5 116.1(3) . . ?
C3 C4 C5 122.6(3) . . ?
N5 C5 C6 123.8(3) . . ?
N5 C5 C4 116.1(3) . . ?
C6 C5 C4 120.1(3) . . ?
C7 N5 C5 116.0(4) . . ?
N5 C7 C8 124.5(4) . . ?
N5 C7 H7A 117.7 . . ?
C8 C7 H7A 117.7 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C8 C9 C6 118.3(4) . . ?
C8 C9 H9A 120.9 . . ?
C6 C9 H9A 120.9 . . ?
N6 C10 C11 122.4(3) . . ?
N6 C10 C2 115.5(3) . . ?
C11 C10 C2 121.9(3) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
F12 C012 F10 109.5(10) . . ?
F12A C012 F11A 106.6(19) . . ?
F12A C012 F10A 105.0(16) . . ?
F11A C012 F10A 105.5(16) . . ?
F12 C012 F11 107.8(9) . . ?
F10 C012 F11 105.8(9) . . ?
F12 C012 C00X 115.6(8) . . ?
F10 C012 C00X 108.9(9) . . ?
F12A C012 C00X 114.6(16) . . ?
F11A C012 C00X 113.1(18) . . ?
F10A C012 C00X 111.4(13) . . ?
F11 C012 C00X 108.8(9) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
N6 C14 C13 123.2(3) . . ?
N6 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
N2 C15 N1 108.4(3) . . ?
N2 C15 C1 125.0(3) . . ?
N1 C15 C1 126.2(3) . . ?
N1 C16 C21 104.9(3) . . ?
N1 C16 C20 109.3(3) . . ?
C21 C16 C20 110.6(3) . . ?
N1 C16 C17 100.8(2) . . ?
C21 C16 C17 115.2(3) . . ?
C20 C16 C17 115.0(3) . . ?
O8 C017 C01F 127.9(4) . . ?
O8 C017 C01T 114.4(3) . . ?
C01F C017 C01T 117.8(3) . . ?
N2 C17 C19 109.0(3) . . ?
N2 C17 C18 105.7(3) . . ?
C19 C17 C18 110.4(3) . . ?
N2 C17 C16 100.3(2) . . ?
C19 C17 C16 115.3(3) . . ?
C18 C17 C16 115.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C018 C01F 128.7(3) . . ?
O7 C018 C01R 112.4(3) . . ?
C01F C018 C01R 118.8(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_2Tb
_database_code_depnum_ccdc_archive 'CCDC 1875272'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 F18 N6 O8 Tb'
_chemical_formula_weight         1169.53

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

_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                   11.9625(6)
_cell_length_b                   21.3247(12)
_cell_length_c                   16.6539(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.5860(10)
_cell_angle_gamma                90
_cell_volume                     4248.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.3129
_cell_measurement_theta_max      27.4888

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.802
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34588
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9624
_reflns_number_gt                8444
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.1005P)²+4.7963P] 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         9624
_refine_ls_number_parameters     727
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_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
Tb01 Tb 0.30722(2) 0.64041(2) 0.25173(2) 0.01489(8) Uani 1 1 d . . . . .
F1 F 0.0050(8) 0.8077(4) 0.3046(7) 0.0463(18) Uani 0.81(4) 1 d D U P A 1
F1A F -0.032(3) 0.7568(19) 0.1814(17) 0.038(5) Uani 0.19(4) 1 d D U P A 2
F2 F -0.1309(8) 0.7459(7) 0.2759(8) 0.052(2) Uani 0.81(4) 1 d D U P A 1
F2A F 0.020(3) 0.8146(15) 0.277(3) 0.049(7) Uani 0.19(4) 1 d D U P A 2
F3 F -0.0159(9) 0.7735(6) 0.1847(4) 0.0467(18) Uani 0.81(4) 1 d D U P A 1
F3A F -0.123(4) 0.757(2) 0.289(3) 0.036(6) Uani 0.19(4) 1 d D U P A 2
F4 F 0.0771(9) 0.5491(7) 0.4680(7) 0.047(2) Uani 0.81(4) 1 d D U P A 1
F4A F -0.084(3) 0.553(3) 0.410(4) 0.035(6) Uani 0.19(4) 1 d D U P A 2
F5 F -0.0879(8) 0.5628(8) 0.4174(10) 0.041(2) Uani 0.81(4) 1 d D U P A 1
F5A F 0.051(4) 0.4945(16) 0.384(2) 0.038(6) Uani 0.19(4) 1 d D U P A 2
F6 F 0.0217(10) 0.4937(4) 0.3679(8) 0.048(2) Uani 0.81(4) 1 d D U P A 1
F6A F 0.069(4) 0.565(2) 0.472(3) 0.036(5) Uani 0.19(4) 1 d D U P A 2
F7 F 0.4923(9) 0.8376(6) 0.3243(5) 0.064(2) Uani 0.83(3) 1 d D U P B 1
F7A F 0.623(2) 0.831(2) 0.231(3) 0.065(7) Uani 0.17(3) 1 d D U P B 2
F8 F 0.5241(11) 0.8765(4) 0.2091(6) 0.083(3) Uani 0.83(3) 1 d D U P B 1
F8A F 0.517(4) 0.832(3) 0.332(2) 0.048(7) Uani 0.17(3) 1 d D U P B 2
F9 F 0.6308(4) 0.8059(5) 0.2575(4) 0.0550(17) Uani 0.83(3) 1 d D U P B 1
F9A F 0.470(4) 0.8801(15) 0.227(2) 0.071(7) Uani 0.17(3) 1 d D U P B 2
F10 F 0.4518(8) 0.7642(3) -0.0362(2) 0.070(2) Uani 0.906(17) 1 d D U P C 1
F10A F 0.515(3) 0.704(2) -0.017(2) 0.045(9) Uiso 0.094(17) 1 d D U P C 2
F11 F 0.3322(3) 0.69038(17) -0.03791(16) 0.0526(8) Uani 1 1 d D . . . .
F12 F 0.5037(4) 0.6698(3) -0.0168(2) 0.0592(17) Uani 0.906(17) 1 d D U P C 1
F12A F 0.405(3) 0.7805(18) -0.027(3) 0.046(10) Uiso 0.094(17) 1 d D U P C 2
F13 F 0.2587(7) 0.4055(2) 0.2408(3) 0.0830(17) Uani 0.806(7) 1 d D U P D 1
F13A F 0.351(2) 0.4182(10) 0.1091(14) 0.0830(17) Uani 0.194(7) 1 d D U P D 2
F14 F 0.3899(3) 0.42193(19) 0.1619(5) 0.0758(18) Uani 0.806(7) 1 d D U P D 1
F14A F 0.1988(14) 0.3907(9) 0.1605(18) 0.0758(18) Uani 0.194(7) 1 d D U P D 2
F15 F 0.2329(6) 0.3942(2) 0.1162(4) 0.0764(16) Uani 0.806(7) 1 d D U P D 1
F15A F 0.337(2) 0.4130(9) 0.2333(13) 0.0764(16) Uani 0.194(7) 1 d D U P D 2
F16 F -0.0344(3) 0.64272(13) 0.0836(2) 0.0478(8) Uani 1 1 d . . . E 1
F17 F 0.0573(2) 0.6000(2) -0.01213(17) 0.0594(9) Uani 1 1 d . . . F 1
F18 F -0.0558(2) 0.54553(15) 0.05733(17) 0.0433(7) Uani 1 1 d . . . G 1
O1 O 0.6183(3) 0.41812(15) 0.29313(19) 0.0366(7) Uani 1 1 d . . . . .
O2 O 0.4984(2) 0.61870(13) 0.22670(16) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.3514(2) 0.67387(14) 0.11935(15) 0.0263(6) Uani 1 1 d . . . . .
O4 O 0.4045(2) 0.73690(13) 0.26085(16) 0.0229(5) Uani 1 1 d . . . . .
O5 O 0.1537(2) 0.71156(12) 0.26414(15) 0.0201(5) Uani 1 1 d . . . . .
O6 O 0.16788(19) 0.58592(11) 0.32290(15) 0.0188(5) Uani 1 1 d . . . . .
O7 O 0.1575(2) 0.62329(14) 0.15427(16) 0.0237(5) Uani 1 1 d . . . . .
O8 O 0.3138(2) 0.53493(12) 0.20466(15) 0.0217(5) Uani 1 1 d . . . . .
N1 N 0.6064(3) 0.47052(16) 0.25893(18) 0.0225(6) Uani 1 1 d . . . . .
N2 N 0.5502(2) 0.56542(15) 0.22839(17) 0.0189(6) Uani 1 1 d . . . . .
N3 N 0.4487(2) 0.46342(15) 0.38656(18) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.4043(2) 0.57036(15) 0.36322(17) 0.0185(6) Uani 1 1 d . . . . .
C6 C 0.3980(5) 0.3475(2) 0.4547(3) 0.0441(12) Uani 1 1 d . . . . .
H6 H 0.419873 0.348165 0.401274 0.053 Uiso 1 1 calc R U . . .
N6 N 0.3059(3) 0.67790(15) 0.39995(18) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.4558(3) 0.51633(17) 0.3461(2) 0.0181(6) Uani 1 1 d . . . . .
C2 C 0.3534(3) 0.57278(18) 0.4352(2) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.3432(3) 0.51996(18) 0.4829(2) 0.0216(7) Uani 1 1 d . . . . .
H3 H 0.307969 0.521702 0.532379 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3876(3) 0.46428(18) 0.4541(2) 0.0212(7) Uani 1 1 d . . . . .
C5 C 0.3752(3) 0.4032(2) 0.4954(2) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.3434(3) 0.40511(18) 0.5722(2) 0.0282(7) Uani 1 1 d . . . . .
C7 C 0.3344(4) 0.3505(2) 0.6098(3) 0.0343(10) Uani 1 1 d . . . . .
H7 H 0.312607 0.350885 0.663259 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3556(4) 0.2929(2) 0.5743(3) 0.0437(11) Uani 1 1 d . . . . .
H8 H 0.348534 0.255922 0.603387 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3872(6) 0.2916(3) 0.4953(4) 0.0561(15) Uani 1 1 d . . . . .
H9 H 0.401142 0.253722 0.469663 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3149(3) 0.63578(17) 0.4597(2) 0.0209(7) Uani 1 1 d . . . . .
C11 C 0.2986(4) 0.6517(2) 0.5398(2) 0.0293(8) Uani 1 1 d . . . . .
H11 H 0.306198 0.621573 0.579929 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2712(4) 0.7124(2) 0.5589(2) 0.0331(9) Uani 1 1 d . . . . .
H12 H 0.258690 0.723676 0.612028 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2624(3) 0.7567(2) 0.4982(2) 0.0301(8) Uani 1 1 d . . . . .
H13 H 0.245369 0.798301 0.509742 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2797(3) 0.73725(19) 0.4194(2) 0.0261(8) Uani 1 1 d . . . . .
H14 H 0.272785 0.766657 0.378453 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5332(3) 0.51710(17) 0.2774(2) 0.0195(6) Uani 1 1 d . . . . .
C16 C 0.6312(3) 0.55047(19) 0.1624(2) 0.0238(7) Uani 1 1 d . . . . .
C17 C 0.6910(3) 0.49211(19) 0.1987(2) 0.0239(7) Uani 1 1 d . . . . .
C18 C 0.7157(4) 0.4396(2) 0.1405(3) 0.0384(10) Uani 1 1 d . . . . .
H18A H 0.769710 0.453543 0.102163 0.058 Uiso 1 1 calc R U . . .
H18B H 0.745031 0.404184 0.169451 0.058 Uiso 1 1 calc R U . . .
H18C H 0.648136 0.427643 0.112928 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7953(3) 0.5090(3) 0.2488(3) 0.0352(10) Uani 1 1 d . . . . .
H19A H 0.853280 0.523356 0.213812 0.053 Uiso 1 1 calc R U . . .
H19B H 0.777007 0.541669 0.286119 0.053 Uiso 1 1 calc R U . . .
H19C H 0.820674 0.472697 0.277641 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7033(4) 0.6072(2) 0.1463(3) 0.0360(10) Uani 1 1 d . . . . .
H20A H 0.754935 0.597682 0.104275 0.054 Uiso 1 1 calc R U . . .
H20B H 0.656769 0.641720 0.130194 0.054 Uiso 1 1 calc R U . . .
H20C H 0.743999 0.618140 0.194267 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5582(4) 0.5355(2) 0.0887(2) 0.0363(10) Uani 1 1 d . . . . .
H21A H 0.605188 0.525503 0.044051 0.054 Uiso 1 1 calc R U . . .
H21B H 0.510868 0.500401 0.100264 0.054 Uiso 1 1 calc R U . . .
H21C H 0.512939 0.571308 0.075476 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5224(4) 0.8249(2) 0.2518(3) 0.0402(10) Uani 1 1 d . . . . .
C23 C 0.4541(3) 0.77193(19) 0.2128(3) 0.0271(8) Uani 1 1 d . . . . .
C24 C 0.4585(4) 0.7667(2) 0.1298(3) 0.0356(9) Uani 1 1 d . . . . .
H24 H 0.497103 0.796673 0.100388 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4063(3) 0.7179(2) 0.0903(2) 0.0274(8) Uani 1 1 d D . . . .
C26 C 0.4237(5) 0.7116(3) -0.0012(3) 0.0376(11) Uani 0.906(17) 1 d D . P C 1
C27 C 0.0195(3) 0.5509(2) 0.4001(2) 0.0289(8) Uani 1 1 d . . . . .
C28 C 0.0700(3) 0.59889(18) 0.3424(2) 0.0214(7) Uani 1 1 d . . . . .
C29 C 0.0072(3) 0.65145(19) 0.3215(2) 0.0223(7) Uani 1 1 d . . . . .
H29 H -0.068526 0.652307 0.333692 0.027 Uiso 1 1 calc R U . . .
C30 C 0.0545(3) 0.70298(18) 0.2827(2) 0.0206(7) Uani 1 1 d . . . . .
C31 C -0.0219(3) 0.7577(2) 0.2614(2) 0.0282(8) Uani 1 1 d . . . . .
C32 C 0.2819(4) 0.4294(2) 0.1709(3) 0.0402(10) Uani 1 1 d . . . . .
C33 C 0.2481(3) 0.49878(19) 0.1676(2) 0.0267(7) Uani 1 1 d . . . . .
C34 C 0.1512(3) 0.5143(2) 0.1253(3) 0.0329(9) Uani 1 1 d . . . . .
H34 H 0.108973 0.482998 0.100687 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1170(3) 0.57707(17) 0.1198(2) 0.0206(7) Uani 1 1 d . . . . .
C36 C 0.0198(3) 0.5913(2) 0.0618(2) 0.0301(8) Uani 1 1 d . . . . .
C26A C 0.412(2) 0.7222(16) -0.0018(11) 0.0376(11) Uani 0.094(17) 1 d D . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb01 O6 2.361(2) . ?
Tb01 O4 2.368(3) . ?
Tb01 O2 2.374(2) . ?
Tb01 O3 2.382(3) . ?
Tb01 O8 2.384(3) . ?
Tb01 O5 2.392(2) . ?
Tb01 O7 2.432(3) . ?
Tb01 N6 2.595(3) . ?
Tb01 N4 2.642(3) . ?
F1 C31 1.323(7) . ?
F1A C31 1.34(3) . ?
F2 C31 1.353(8) . ?
F2A C31 1.34(3) . ?
F3 C31 1.323(8) . ?
F3A C31 1.29(3) . ?
F4 C27 1.318(10) . ?
F4A C27 1.26(4) . ?
F5 C27 1.344(9) . ?
F5A C27 1.29(3) . ?
F6 C27 1.333(9) . ?
F6A C27 1.37(3) . ?
F7 C22 1.292(9) . ?
F7A C22 1.26(2) . ?
F8 C22 1.311(7) . ?
F8A C22 1.35(4) . ?
F9 C22 1.361(7) . ?
F9A C22 1.40(3) . ?
F10 C26 1.309(6) . ?
F10A C26A 1.316(15) . ?
F11 C26A 1.316(15) . ?
F11 C26 1.328(6) . ?
F12 C26 1.334(6) . ?
F12A C26A 1.314(15) . ?
F13 C32 1.302(7) . ?
F13A C32 1.35(2) . ?
F14 C32 1.312(6) . ?
F14A C32 1.302(18) . ?
F15 C32 1.315(6) . ?
F15A C32 1.272(18) . ?
F16 C36 1.326(5) . ?
F17 C36 1.327(5) . ?
F18 C36 1.333(5) . ?
O1 N1 1.262(4) . ?
O2 N2 1.294(4) . ?
O3 C25 1.246(5) . ?
O4 C23 1.249(5) . ?
O5 C30 1.243(4) . ?
O6 C28 1.249(4) . ?
O7 C35 1.237(5) . ?
O8 C33 1.258(5) . ?
N1 C15 1.361(5) . ?
N1 C17 1.505(5) . ?
N2 C15 1.331(5) . ?
N2 C16 1.507(4) . ?
N3 C1 1.317(5) . ?
N3 C4 1.347(5) . ?
N4 C1 1.339(5) . ?
N4 C2 1.351(4) . ?
C6 C9 1.377(7) . ?
C6 C5 1.396(7) . ?
C6 H6 0.9300 . ?
N6 C10 1.344(5) . ?
N6 C14 1.344(5) . ?
C1 C15 1.480(5) . ?
C2 C3 1.384(5) . ?
C2 C10 1.479(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.480(5) . ?
C5 N5 1.339(5) . ?
N5 C7 1.327(6) . ?
C7 C8 1.388(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.393(5) . ?
C11 C12 1.374(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C20 1.511(6) . ?
C16 C21 1.533(6) . ?
C16 C17 1.555(5) . ?
C17 C18 1.512(6) . ?
C17 C19 1.537(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.534(6) . ?
C23 C24 1.389(6) . ?
C24 C25 1.378(6) . ?
C24 H24 0.9300 . ?
C25 C26A 1.539(19) . ?
C25 C26 1.545(6) . ?
C27 C28 1.533(5) . ?
C28 C29 1.392(5) . ?
C29 C30 1.398(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.523(5) . ?
C32 C33 1.534(6) . ?
C33 C34 1.390(6) . ?
C34 C35 1.403(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.535(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
O6 Tb01 O4 138.12(9) . . ?
O6 Tb01 O2 132.72(9) . . ?
O4 Tb01 O2 72.97(9) . . ?
O6 Tb01 O3 140.96(9) . . ?
O4 Tb01 O3 71.66(9) . . ?
O2 Tb01 O3 70.88(9) . . ?
O6 Tb01 O8 74.13(9) . . ?
O4 Tb01 O8 145.41(9) . . ?
O2 Tb01 O8 73.93(9) . . ?
O3 Tb01 O8 88.27(10) . . ?
O6 Tb01 O5 73.88(8) . . ?
O4 Tb01 O5 79.66(9) . . ?
O2 Tb01 O5 151.68(9) . . ?
O3 Tb01 O5 93.89(9) . . ?
O8 Tb01 O5 130.90(9) . . ?
O6 Tb01 O7 75.07(9) . . ?
O4 Tb01 O7 122.09(9) . . ?
O2 Tb01 O7 123.88(9) . . ?
O3 Tb01 O7 66.18(9) . . ?
O8 Tb01 O7 70.45(9) . . ?
O5 Tb01 O7 65.94(9) . . ?
O6 Tb01 N6 70.29(9) . . ?
O4 Tb01 N6 71.29(9) . . ?
O2 Tb01 N6 104.03(9) . . ?
O3 Tb01 N6 142.36(10) . . ?
O8 Tb01 N6 127.17(9) . . ?
O5 Tb01 N6 73.16(9) . . ?
O7 Tb01 N6 132.02(9) . . ?
O6 Tb01 N4 71.12(8) . . ?
O4 Tb01 N4 103.54(9) . . ?
O2 Tb01 N4 66.18(9) . . ?
O3 Tb01 N4 136.02(9) . . ?
O8 Tb01 N4 71.45(9) . . ?
O5 Tb01 N4 129.04(9) . . ?
O7 Tb01 N4 134.36(9) . . ?
N6 Tb01 N4 60.84(10) . . ?
N2 O2 Tb01 129.0(2) . . ?
C25 O3 Tb01 135.1(3) . . ?
C23 O4 Tb01 135.7(3) . . ?
C30 O5 Tb01 131.6(2) . . ?
C28 O6 Tb01 133.6(2) . . ?
C35 O7 Tb01 135.4(2) . . ?
C33 O8 Tb01 135.8(2) . . ?
O1 N1 C15 127.9(3) . . ?
O1 N1 C17 119.9(3) . . ?
C15 N1 C17 111.5(3) . . ?
O2 N2 C15 128.1(3) . . ?
O2 N2 C16 118.8(3) . . ?
C15 N2 C16 112.7(3) . . ?
C1 N3 C4 117.0(3) . . ?
C1 N4 C2 115.7(3) . . ?
C1 N4 Tb01 122.5(2) . . ?
C2 N4 Tb01 113.8(2) . . ?
C9 C6 C5 118.6(5) . . ?
C9 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C10 N6 C14 117.9(3) . . ?
C10 N6 Tb01 119.8(2) . . ?
C14 N6 Tb01 121.6(2) . . ?
N3 C1 N4 126.6(3) . . ?
N3 C1 C15 116.7(3) . . ?
N4 C1 C15 116.6(3) . . ?
N4 C2 C3 121.4(3) . . ?
N4 C2 C10 115.1(3) . . ?
C3 C2 C10 123.5(3) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
N3 C4 C3 120.9(3) . . ?
N3 C4 C5 115.7(3) . . ?
C3 C4 C5 123.4(3) . . ?
N5 C5 C6 123.2(4) . . ?
N5 C5 C4 116.7(4) . . ?
C6 C5 C4 120.1(4) . . ?
C7 N5 C5 116.7(4) . . ?
N5 C7 C8 124.0(5) . . ?
N5 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C6 118.8(5) . . ?
C8 C9 H9 120.6 . . ?
C6 C9 H9 120.6 . . ?
N6 C10 C11 122.4(4) . . ?
N6 C10 C2 115.2(3) . . ?
C11 C10 C2 122.2(3) . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 118.2(4) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
N6 C14 C13 123.0(4) . . ?
N6 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N2 C15 N1 108.9(3) . . ?
N2 C15 C1 125.7(3) . . ?
N1 C15 C1 125.1(3) . . ?
N2 C16 C20 109.4(3) . . ?
N2 C16 C21 105.3(3) . . ?
C20 C16 C21 110.2(4) . . ?
N2 C16 C17 100.5(3) . . ?
C20 C16 C17 116.6(3) . . ?
C21 C16 C17 113.6(4) . . ?
N1 C17 C18 109.7(3) . . ?
N1 C17 C19 104.9(3) . . ?
C18 C17 C19 111.0(3) . . ?
N1 C17 C16 101.2(3) . . ?
C18 C17 C16 115.9(3) . . ?
C19 C17 C16 113.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F7 C22 F8 109.7(8) . . ?
F7A C22 F8A 109(2) . . ?
F7 C22 F9 105.7(6) . . ?
F8 C22 F9 105.5(5) . . ?
F7A C22 F9A 105.3(15) . . ?
F8A C22 F9A 100(2) . . ?
F7A C22 C23 117.6(13) . . ?
F7 C22 C23 113.4(6) . . ?
F8 C22 C23 113.6(5) . . ?
F8A C22 C23 118(3) . . ?
F9 C22 C23 108.2(5) . . ?
F9A C22 C23 104.9(18) . . ?
O4 C23 C24 127.8(4) . . ?
O4 C23 C22 115.1(4) . . ?
C24 C23 C22 117.1(4) . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O3 C25 C24 128.4(4) . . ?
O3 C25 C26A 117.6(8) . . ?
C24 C25 C26A 113.8(9) . . ?
O3 C25 C26 113.2(4) . . ?
C24 C25 C26 118.1(4) . . ?
F10 C26 F11 107.5(5) . . ?
F10 C26 F12 107.3(5) . . ?
F11 C26 F12 105.8(5) . . ?
F10 C26 C25 113.7(4) . . ?
F11 C26 C25 111.4(4) . . ?
F12 C26 C25 110.8(4) . . ?
F4A C27 F5A 111(3) . . ?
F4 C27 F6 107.9(6) . . ?
F4 C27 F5 108.3(8) . . ?
F6 C27 F5 106.3(7) . . ?
F4A C27 F6A 107(3) . . ?
F5A C27 F6A 105(2) . . ?
F4A C27 C28 117(3) . . ?
F5A C27 C28 111.7(18) . . ?
F4 C27 C28 110.6(6) . . ?
F6 C27 C28 110.4(6) . . ?
F5 C27 C28 113.1(9) . . ?
F6A C27 C28 104(2) . . ?
O6 C28 C29 128.2(3) . . ?
O6 C28 C27 113.1(3) . . ?
C29 C28 C27 118.6(3) . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
O5 C30 C29 128.6(3) . . ?
O5 C30 C31 113.7(3) . . ?
C29 C30 C31 117.7(3) . . ?
F1 C31 F3 107.7(5) . . ?
F3A C31 F1A 106(2) . . ?
F3A C31 F2A 107(2) . . ?
F1A C31 F2A 103.9(17) . . ?
F1 C31 F2 106.5(6) . . ?
F3 C31 F2 106.3(7) . . ?
F3A C31 C30 118(2) . . ?
F1 C31 C30 110.5(5) . . ?
F3 C31 C30 112.4(5) . . ?
F1A C31 C30 105.4(17) . . ?
F2A C31 C30 115.3(17) . . ?
F2 C31 C30 113.1(7) . . ?
F15A C32 F14A 108.7(14) . . ?
F13 C32 F14 105.9(5) . . ?
F13 C32 F15 107.3(5) . . ?
F14 C32 F15 106.4(5) . . ?
F15A C32 F13A 105.0(13) . . ?
F14A C32 F13A 105.0(13) . . ?
F15A C32 C33 115.4(9) . . ?
F13 C32 C33 110.6(4) . . ?
F14A C32 C33 113.9(9) . . ?
F14 C32 C33 111.9(4) . . ?
F15 C32 C33 114.2(4) . . ?
F13A C32 C33 107.9(9) . . ?
O8 C33 C34 128.0(4) . . ?
O8 C33 C32 114.2(3) . . ?
C34 C33 C32 117.8(4) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
O7 C35 C34 128.1(3) . . ?
O7 C35 C36 115.2(3) . . ?
C34 C35 C36 116.7(3) . . ?
F16 C36 F17 108.1(4) . . ?
F16 C36 F18 106.7(3) . . ?
F17 C36 F18 106.6(4) . . ?
F16 C36 C35 111.2(3) . . ?
F17 C36 C35 110.5(3) . . ?
F18 C36 C35 113.5(4) . . ?
F12A C26A F10A 106.2(17) . . ?
F12A C26A F11 107(3) . . ?
F10A C26A F11 116(3) . . ?
F12A C26A C25 112(3) . . ?
F10A C26A C25 103(2) . . ?
F11 C26A C25 112.5(13) . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_9Dy
_database_code_depnum_ccdc_archive 'CCDC 1875279'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 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            'C51 H27 Dy2 F36 N6 O14'
_chemical_formula_weight         1956.78

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7359(8)
_cell_length_b                   11.9440(8)
_cell_length_c                   24.5974(17)
_cell_angle_alpha                91.774(2)
_cell_angle_beta                 94.628(2)
_cell_angle_gamma                103.074(2)
_cell_volume                     3343.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.495
_cell_measurement_theta_max      27.689

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             1886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.383
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29270
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         27.659
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15403
_reflns_number_gt                13592
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_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)+(0.0194P)²+3.3092P] 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         15403
_refine_ls_number_parameters     1275
_refine_ls_number_restraints     1956
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.006
_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
Dy01 Dy 0.66900(2) 0.66426(2) 0.86235(2) 0.01746(3) Uani 1 1 d . U . . .
Dy02 Dy 0.23715(2) 0.40976(2) 0.63895(2) 0.01826(3) Uani 1 1 d . U . . .
O1 O 0.67830(15) 0.70289(15) 0.76679(7) 0.0239(4) Uani 1 1 d . U . . .
O2 O 0.33635(16) 0.61162(15) 0.65012(7) 0.0244(4) Uani 1 1 d . U . . .
O3 O 0.24349(16) 0.48559(16) 0.55252(7) 0.0269(4) Uani 1 1 d . U . . .
O4 O 0.09664(15) 0.52029(15) 0.63136(7) 0.0249(4) Uani 1 1 d . U . . .
O5 O 0.44067(15) 0.41730(15) 0.65329(7) 0.0228(3) Uani 1 1 d . U . . .
O6 O 0.28782(17) 0.27552(16) 0.57420(7) 0.0280(4) Uani 1 1 d . U . . .
O7 O 0.25574(16) 0.24211(14) 0.68456(7) 0.0236(4) Uani 1 1 d . U . . .
O8 O 0.07055(16) 0.26836(15) 0.60568(7) 0.0271(4) Uani 1 1 d . U . . .
O9 O 0.84441(15) 0.63287(14) 0.82934(7) 0.0227(3) Uani 1 1 d . U . . .
O10 O 0.79210(17) 0.84487(15) 0.85685(8) 0.0296(4) Uani 1 1 d . U . . .
O11 O 0.80484(16) 0.65498(15) 0.93637(7) 0.0257(4) Uani 1 1 d . U . . .
O12 O 0.64526(17) 0.79098(17) 0.93679(8) 0.0303(4) Uani 1 1 d . U . . .
O13 O 0.51912(15) 0.75765(15) 0.83365(7) 0.0234(4) Uani 1 1 d . U . . .
O14 O 0.50091(15) 0.58144(15) 0.90713(7) 0.0233(4) Uani 1 1 d . U . . .
N1 N 0.59972(18) 0.70249(17) 0.72750(8) 0.0198(4) Uani 1 1 d . U . . .
N2 N 0.43859(18) 0.66042(16) 0.67269(8) 0.0194(4) Uani 1 1 d . U . . .
N3 N 0.51356(17) 0.51349(16) 0.79405(8) 0.0173(4) Uani 1 1 d . U . . .
N4 N 0.32829(17) 0.48624(16) 0.74170(8) 0.0179(4) Uani 1 1 d . U . . .
N5 N 0.66075(17) 0.44941(17) 0.87027(8) 0.0187(4) Uani 1 1 d . U . . .
N6 N 0.10233(18) 0.37132(17) 0.71822(8) 0.0219(4) Uani 1 1 d . U . . .
C1 C 0.4414(2) 0.53946(18) 0.75422(9) 0.0167(4) Uani 1 1 d . U . . .
C2 C 0.4707(2) 0.41826(19) 0.82102(9) 0.0176(4) Uani 1 1 d . U . . .
C3 C 0.3527(2) 0.3658(2) 0.81535(9) 0.0201(5) Uani 1 1 d . U . . .
H3A H 0.3218 0.3058 0.8369 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2819(2) 0.40591(19) 0.77627(9) 0.0184(4) Uani 1 1 d . U . . .
C5 C 0.1527(2) 0.36472(19) 0.76890(10) 0.0198(5) Uani 1 1 d . U . . .
C6 C 0.0892(2) 0.3288(2) 0.81305(11) 0.0248(5) Uani 1 1 d . U . . .
H6A H 0.1272 0.3252 0.8474 0.030 Uiso 1 1 calc R U . . .
C7 C -0.0323(2) 0.2986(2) 0.80443(12) 0.0304(6) Uani 1 1 d . U . . .
H7A H -0.0775 0.2750 0.8331 0.037 Uiso 1 1 calc R U . . .
C8 C -0.0850(2) 0.3038(2) 0.75272(12) 0.0313(6) Uani 1 1 d . U . . .
H8A H -0.1664 0.2833 0.7460 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0150(2) 0.3402(2) 0.71080(11) 0.0270(5) Uani 1 1 d . U . . .
H9A H -0.0513 0.3431 0.6760 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5595(2) 0.3730(2) 0.85429(9) 0.0198(5) Uani 1 1 d . U . . .
C11 C 0.5404(2) 0.2572(2) 0.86390(11) 0.0278(6) Uani 1 1 d . U . . .
H11A H 0.4686 0.2075 0.8526 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6306(3) 0.2164(2) 0.89075(12) 0.0324(6) Uani 1 1 d . U . . .
H12A H 0.6206 0.1388 0.8976 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7350(2) 0.2932(2) 0.90695(11) 0.0275(5) Uani 1 1 d . U . . .
H13A H 0.7967 0.2682 0.9250 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7472(2) 0.4084(2) 0.89611(10) 0.0227(5) Uani 1 1 d . U . . .
H14A H 0.8182 0.4596 0.9072 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4915(2) 0.63319(19) 0.71947(9) 0.0176(4) Uani 1 1 d . U . . .
C16 C 0.6214(2) 0.7947(2) 0.68666(10) 0.0246(5) Uani 1 1 d . U . . .
C17 C 0.5210(2) 0.7442(2) 0.64112(10) 0.0234(5) Uani 1 1 d . U . . .
C18 C 0.4571(3) 0.8307(2) 0.61654(12) 0.0343(6) Uani 1 1 d . U . . .
H18A H 0.5096 0.8840 0.5964 0.051 Uiso 1 1 calc R U . . .
H18B H 0.3910 0.7909 0.5924 0.051 Uiso 1 1 calc R U . . .
H18C H 0.4303 0.8718 0.6452 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5558(3) 0.6706(3) 0.59613(12) 0.0376(7) Uani 1 1 d . U . . .
H19A H 0.6088 0.7190 0.5743 0.056 Uiso 1 1 calc R U . . .
H19B H 0.5937 0.6149 0.6124 0.056 Uiso 1 1 calc R U . . .
H19C H 0.4868 0.6317 0.5735 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6085(3) 0.9043(2) 0.71643(12) 0.0358(7) Uani 1 1 d . U . . .
H20A H 0.6215 0.9666 0.6923 0.054 Uiso 1 1 calc R U . . .
H20B H 0.5308 0.8931 0.7281 0.054 Uiso 1 1 calc R U . . .
H20C H 0.6651 0.9222 0.7477 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7446(3) 0.8079(3) 0.66944(13) 0.0410(7) Uani 1 1 d . U . . .
H21A H 0.7590 0.8665 0.6434 0.061 Uiso 1 1 calc R U . . .
H21B H 0.8004 0.8293 0.7009 0.061 Uiso 1 1 calc R U . . .
H21C H 0.7524 0.7362 0.6532 0.061 Uiso 1 1 calc R U . . .
C22 C 1.0312(3) 0.6362(3) 0.80374(17) 0.0477(8) Uani 1 1 d . U . . .
C23 C 0.9399(2) 0.6984(2) 0.82170(12) 0.0292(6) Uani 1 1 d . U . . .
C24 C 0.9718(3) 0.8180(3) 0.82780(16) 0.0442(8) Uani 1 1 d . U . . .
H24A H 1.0470 0.8563 0.8208 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8942(3) 0.8806(2) 0.84405(13) 0.0346(6) Uani 1 1 d . U . . .
C26 C 0.9337(4) 1.0117(3) 0.8438(2) 0.0643(11) Uani 1 1 d . U . . .
C27 C 0.9712(3) 0.7018(3) 0.99950(13) 0.0387(7) Uani 1 1 d . U . . .
C28 C 0.8555(2) 0.7247(2) 0.97423(11) 0.0272(5) Uani 1 1 d . U . . .
C29 C 0.8202(3) 0.8187(3) 0.99580(12) 0.0361(7) Uani 1 1 d . U . . .
H29A H 0.8673 0.8665 1.0234 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7128(2) 0.8410(2) 0.97575(11) 0.0299(6) Uani 1 1 d . U . . .
C31 C 0.6697(3) 0.9357(3) 1.00648(14) 0.0448(7) Uani 1 1 d . U . . .
C32 C 0.3812(3) 0.8710(2) 0.83236(13) 0.0337(6) Uani 1 1 d . U . . .
C33 C 0.4302(2) 0.7719(2) 0.85542(10) 0.0238(5) Uani 1 1 d . U . . .
C34 C 0.3710(2) 0.7073(2) 0.89523(11) 0.0288(6) Uani 1 1 d . U . . .
H34A H 0.3042 0.7257 0.9074 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4113(2) 0.6157(2) 0.91682(10) 0.0243(5) Uani 1 1 d . U . . .
C36 C 0.3382(3) 0.5433(3) 0.95799(12) 0.0377(7) Uani 1 1 d . U . . .
C37 C 0.6203(2) 0.3692(3) 0.67860(11) 0.0312(6) Uani 1 1 d . U . . .
C38 C 0.5026(2) 0.3470(2) 0.64343(10) 0.0239(5) Uani 1 1 d . U . . .
C39 C 0.4772(3) 0.2530(2) 0.60656(11) 0.0296(6) Uani 1 1 d . U . . .
H39A H 0.5316 0.2079 0.6033 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3701(3) 0.2255(2) 0.57423(10) 0.0275(5) Uani 1 1 d . U . . .
C41 C 0.3479(3) 0.1182(3) 0.53474(12) 0.0382(7) Uani 1 1 d . U . . .
C42 C 0.2451(3) 0.5955(3) 0.47448(12) 0.0401(7) Uani 1 1 d . U . . .
C43 C 0.1980(3) 0.5584(2) 0.52894(10) 0.0289(6) Uani 1 1 d . U . . .
C44 C 0.1144(3) 0.6125(3) 0.54748(12) 0.0350(6) Uani 1 1 d . U . . .
H44A H 0.0867 0.6648 0.5258 0.042 Uiso 1 1 calc R U . . .
C45 C 0.0712(2) 0.5896(2) 0.59794(11) 0.0282(5) Uani 1 1 d . U . . .
C46 C -0.0149(3) 0.6587(3) 0.61721(15) 0.0459(8) Uani 1 1 d . U . . .
C47 C -0.0712(3) 0.1014(3) 0.57646(17) 0.0547(9) Uani 1 1 d . U . . .
C48 C 0.0416(3) 0.1629(2) 0.61111(12) 0.0317(6) Uani 1 1 d . U . . .
C49 C 0.0945(3) 0.0953(2) 0.64586(13) 0.0373(7) Uani 1 1 d . U . . .
H49A H 0.0603 0.0171 0.6464 0.045 Uiso 1 1 calc R U . . .
C50 C 0.1965(2) 0.1406(2) 0.67975(11) 0.0268(5) Uani 1 1 d . U . . .
C51 C 0.2459(3) 0.0588(2) 0.71685(13) 0.0369(6) Uani 1 1 d . U . . .
F1 F 0.0468(9) 0.7438(7) 0.6550(4) 0.081(2) Uani 0.640(5) 1 d D U P A 1
F1A F -0.0890(13) 0.6734(12) 0.5701(6) 0.051(3) Uani 0.360(5) 1 d D U P A 2
F2 F -0.0626(9) 0.7116(8) 0.5804(4) 0.085(3) Uani 0.640(5) 1 d D U P A 1
F2A F 0.0314(15) 0.7569(12) 0.6348(6) 0.075(3) Uani 0.360(5) 1 d D U P A 2
F3 F -0.0913(14) 0.5995(12) 0.6471(5) 0.066(3) Uani 0.640(5) 1 d D U P A 1
F3A F -0.097(2) 0.5964(18) 0.6448(8) 0.048(4) Uani 0.360(5) 1 d D U P A 2
F4 F 0.3116(7) 0.7067(5) 0.4804(4) 0.0526(15) Uani 0.640(5) 1 d D U P A 1
F4A F 0.2776(14) 0.5060(12) 0.4506(9) 0.066(4) Uani 0.360(5) 1 d D U P A 2
F5 F 0.1559(8) 0.5977(8) 0.4368(5) 0.0508(18) Uani 0.640(5) 1 d D U P A 1
F5A F 0.3324(14) 0.6794(12) 0.4829(8) 0.069(4) Uani 0.360(5) 1 d D U P A 2
F6 F 0.3113(7) 0.5335(6) 0.4544(5) 0.0571(17) Uani 0.640(5) 1 d D U P A 1
F6A F 0.1684(15) 0.6256(15) 0.4383(10) 0.051(3) Uani 0.360(5) 1 d D U P A 2
F7 F -0.1650(9) 0.1051(9) 0.6041(4) 0.090(2) Uani 0.640(5) 1 d D U P A 1
F7A F -0.0579(18) 0.1299(18) 0.5245(7) 0.073(4) Uani 0.360(5) 1 d D U P A 2
F8 F -0.0880(10) 0.1470(10) 0.5298(4) 0.071(2) Uani 0.640(5) 1 d D U P A 1
F8A F -0.0995(17) -0.0083(11) 0.5790(7) 0.062(3) Uani 0.360(5) 1 d D U P A 2
F9 F -0.0729(11) -0.0105(6) 0.5656(4) 0.086(3) Uani 0.640(5) 1 d D U P A 1
F9A F -0.1620(15) 0.1387(14) 0.5914(7) 0.082(3) Uani 0.360(5) 1 d D U P A 2
F10 F 0.2744(7) 0.1040(7) 0.7679(3) 0.0557(18) Uani 0.640(5) 1 d D U P A 1
F10A F 0.2061(11) -0.0499(8) 0.7030(5) 0.074(3) Uani 0.360(5) 1 d D U P A 2
F11 F 0.1689(5) -0.0404(4) 0.7225(3) 0.0578(14) Uani 0.640(5) 1 d D U P A 1
F11A F 0.3634(9) 0.0739(12) 0.7137(6) 0.065(3) Uani 0.360(5) 1 d D U P A 2
F12 F 0.3394(6) 0.0371(7) 0.6988(3) 0.072(2) Uani 0.640(5) 1 d D U P A 1
F12A F 0.2345(12) 0.0825(14) 0.7662(5) 0.060(3) Uani 0.360(5) 1 d D U P A 2
F13 F 0.2743(7) 0.1257(9) 0.4928(3) 0.063(2) Uani 0.640(5) 1 d D U P A 1
F13A F 0.4366(10) 0.0693(10) 0.5309(6) 0.074(3) Uani 0.360(5) 1 d D U P A 2
F14 F 0.4475(5) 0.1090(6) 0.5133(3) 0.0649(16) Uani 0.640(5) 1 d D U P A 1
F14A F 0.2610(9) 0.0314(11) 0.5514(5) 0.064(3) Uani 0.360(5) 1 d D U P A 2
F15 F 0.3118(6) 0.0275(6) 0.5609(3) 0.073(2) Uani 0.640(5) 1 d D U P A 1
F15A F 0.3066(12) 0.1336(16) 0.4860(6) 0.049(3) Uani 0.360(5) 1 d D U P A 2
F16 F 0.6666(15) 0.4821(8) 0.6907(5) 0.0386(17) Uani 0.640(5) 1 d D U P A 1
F16A F 0.693(3) 0.305(2) 0.6601(14) 0.045(4) Uani 0.360(5) 1 d D U P A 2
F17 F 0.7014(19) 0.3258(12) 0.6566(8) 0.0406(18) Uani 0.640(5) 1 d D U P A 1
F17A F 0.608(3) 0.342(2) 0.7297(10) 0.036(3) Uani 0.360(5) 1 d D U P A 2
F18 F 0.6007(18) 0.3200(12) 0.7268(6) 0.041(2) Uani 0.640(5) 1 d D U P A 1
F18A F 0.676(3) 0.4769(16) 0.6783(9) 0.041(3) Uani 0.360(5) 1 d D U P A 2
F19 F 0.9124(6) 1.0595(4) 0.8905(3) 0.110(2) Uani 0.640(5) 1 d D U P A 1
F19A F 0.9444(10) 1.0435(5) 0.7911(3) 0.074(2) Uani 0.360(5) 1 d D U P A 2
F20 F 1.0395(6) 1.0547(7) 0.8392(4) 0.104(3) Uani 0.640(5) 1 d D U P A 1
F20A F 0.8677(7) 1.0658(7) 0.8665(3) 0.057(2) Uiso 0.360(5) 1 d D U P A 2
F21 F 0.8621(6) 1.0522(4) 0.8094(4) 0.134(3) Uani 0.640(5) 1 d D U P A 1
F21A F 1.0423(10) 1.0514(12) 0.8653(5) 0.077(3) Uani 0.360(5) 1 d D U P A 2
F22 F 1.1356(5) 0.7012(6) 0.7980(3) 0.079(2) Uani 0.640(5) 1 d D U P A 1
F22A F 0.9847(14) 0.5487(14) 0.7638(7) 0.037(2) Uani 0.360(5) 1 d D U P A 2
F23 F 1.0549(7) 0.5652(6) 0.8470(3) 0.0613(16) Uani 0.640(5) 1 d D U P A 1
F23A F 1.1092(10) 0.7094(10) 0.7723(5) 0.069(3) Uani 0.360(5) 1 d D U P A 2
F24 F 0.9913(11) 0.5707(9) 0.7619(5) 0.063(3) Uani 0.640(5) 1 d D U P A 1
F24A F 1.0839(13) 0.5974(13) 0.8379(6) 0.069(3) Uani 0.360(5) 1 d D U P A 2
F25 F 0.2360(14) 0.5653(15) 0.9627(7) 0.062(3) Uani 0.640(5) 1 d D U P A 1
F25A F 0.3912(17) 0.5306(14) 1.0039(7) 0.046(3) Uani 0.360(5) 1 d D U P A 2
F26 F 0.4016(11) 0.5661(8) 1.0076(4) 0.051(2) Uani 0.640(5) 1 d D U P A 1
F26A F 0.2919(15) 0.4375(13) 0.9346(7) 0.055(3) Uani 0.360(5) 1 d D U P A 2
F27 F 0.3243(9) 0.4318(7) 0.9465(4) 0.0610(19) Uani 0.640(5) 1 d D U P A 1
F27A F 0.241(2) 0.585(3) 0.9689(12) 0.042(3) Uani 0.360(5) 1 d D U P A 2
F28 F 0.28951(18) 0.89002(18) 0.85616(9) 0.0524(5) Uani 1 1 d . U . . .
F29 F 0.46450(19) 0.96877(15) 0.83716(11) 0.0615(6) Uani 1 1 d . U . . .
F30 F 0.34857(16) 0.85046(16) 0.77921(7) 0.0410(4) Uani 1 1 d . U . . .
F31 F 0.6151(6) 0.9945(5) 0.97254(19) 0.0817(18) Uani 0.640(5) 1 d D U P A 1
F31A F 0.7059(11) 0.9429(11) 1.0593(3) 0.107(3) Uani 0.360(5) 1 d D U P A 2
F32 F 0.7585(4) 1.0136(4) 1.0335(3) 0.0817(16) Uani 0.640(5) 1 d D U P A 1
F32A F 0.5508(7) 0.8949(8) 1.0110(4) 0.087(3) Uani 0.360(5) 1 d D U P A 2
F33 F 0.6011(5) 0.8966(4) 1.0415(2) 0.0708(14) Uani 0.640(5) 1 d D U P A 1
F33A F 0.6888(11) 1.0258(8) 0.9859(5) 0.096(3) Uani 0.360(5) 1 d D U P A 2
F34 F 0.9732(5) 0.7025(6) 1.05487(18) 0.0793(18) Uani 0.640(5) 1 d D U P A 1
F34A F 1.0266(8) 0.6580(11) 0.9621(3) 0.084(3) Uani 0.360(5) 1 d D U P A 2
F35 F 1.0603(4) 0.7757(5) 0.9889(3) 0.0805(19) Uani 0.640(5) 1 d D U P A 1
F35A F 0.9641(9) 0.6421(8) 1.0394(4) 0.070(3) Uani 0.360(5) 1 d D U P A 2
F36 F 0.9837(5) 0.5984(4) 0.9866(3) 0.0872(19) Uani 0.640(5) 1 d D U P A 1
F36A F 1.0495(8) 0.8026(7) 1.0158(4) 0.068(3) Uani 0.360(5) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 O10 2.3235(18) . ?
Dy01 O11 2.3438(17) . ?
Dy01 O13 2.3606(17) . ?
Dy01 O14 2.3704(18) . ?
Dy01 O9 2.3743(18) . ?
Dy01 O12 2.4132(19) . ?
Dy01 O1 2.4155(17) . ?
Dy01 N5 2.5601(19) . ?
Dy01 N3 2.6879(19) . ?
Dy02 O4 2.3340(17) . ?
Dy02 O3 2.3367(17) . ?
Dy02 O8 2.3467(18) . ?
Dy02 O5 2.3669(17) . ?
Dy02 O7 2.3692(16) . ?
Dy02 O2 2.4252(17) . ?
Dy02 O6 2.4263(19) . ?
Dy02 N6 2.596(2) . ?
Dy02 N4 2.7102(19) . ?
O1 N1 1.280(3) . ?
O2 N2 1.282(3) . ?
O3 C43 1.253(3) . ?
O4 C45 1.251(3) . ?
O5 C38 1.259(3) . ?
O6 C40 1.246(3) . ?
O7 C50 1.250(3) . ?
O8 C48 1.242(3) . ?
O9 C23 1.245(3) . ?
O10 C25 1.247(4) . ?
O11 C28 1.246(3) . ?
O12 C30 1.237(3) . ?
O13 C33 1.253(3) . ?
O14 C35 1.249(3) . ?
N1 C15 1.345(3) . ?
N1 C16 1.506(3) . ?
N2 C15 1.347(3) . ?
N2 C17 1.507(3) . ?
N3 C1 1.333(3) . ?
N3 C2 1.352(3) . ?
N4 C1 1.343(3) . ?
N4 C4 1.352(3) . ?
N5 C10 1.345(3) . ?
N5 C14 1.346(3) . ?
N6 C9 1.338(3) . ?
N6 C5 1.349(3) . ?
C1 C15 1.474(3) . ?
C2 C3 1.378(3) . ?
C2 C10 1.481(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.478(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.386(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.389(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(3) . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C21 1.515(4) . ?
C16 C20 1.523(4) . ?
C16 C17 1.559(4) . ?
C17 C18 1.520(3) . ?
C17 C19 1.530(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 F24A 1.171(14) . ?
C22 F24 1.265(11) . ?
C22 F22 1.314(7) . ?
C22 F22A 1.395(15) . ?
C22 F23A 1.412(10) . ?
C22 F23 1.429(8) . ?
C22 C23 1.521(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.529(4) . ?
C26 F20 1.248(8) . ?
C26 F20A 1.266(9) . ?
C26 F21A 1.316(11) . ?
C26 F21 1.322(7) . ?
C26 F19 1.334(7) . ?
C26 F19A 1.369(8) . ?
C27 F35A 1.228(8) . ?
C27 F35 1.257(6) . ?
C27 F36 1.308(5) . ?
C27 F34A 1.328(8) . ?
C27 F34 1.360(5) . ?
C27 F36A 1.367(9) . ?
C27 C28 1.533(4) . ?
C28 C29 1.387(4) . ?
C29 C30 1.401(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.540(4) . ?
C31 F33A 1.187(9) . ?
C31 F33 1.256(5) . ?
C31 F31 1.324(5) . ?
C31 F31A 1.329(8) . ?
C31 F32 1.343(5) . ?
C31 F32A 1.385(9) . ?
C32 F28 1.325(3) . ?
C32 F30 1.331(3) . ?
C32 F29 1.338(3) . ?
C32 C33 1.532(3) . ?
C33 C34 1.397(4) . ?
C34 C35 1.390(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.539(4) . ?
C36 F25A 1.274(15) . ?
C36 F25 1.298(13) . ?
C36 F27 1.323(9) . ?
C36 F26A 1.348(14) . ?
C36 F26 1.364(9) . ?
C36 F27A 1.380(18) . ?
C37 F18A 1.30(2) . ?
C37 F17 1.325(13) . ?
C37 F18 1.352(12) . ?
C37 F17A 1.32(2) . ?
C37 F16A 1.36(2) . ?
C37 F16 1.348(11) . ?
C37 C38 1.534(4) . ?
C38 C39 1.384(4) . ?
C39 C40 1.398(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.543(4) . ?
C41 F15 1.284(7) . ?
C41 F15A 1.290(12) . ?
C41 F13 1.310(8) . ?
C41 F13A 1.312(10) . ?
C41 F14 1.346(6) . ?
C41 F14A 1.379(11) . ?
C42 F5A 1.259(15) . ?
C42 F6 1.303(9) . ?
C42 F4A 1.348(15) . ?
C42 F6A 1.330(16) . ?
C42 F5 1.346(9) . ?
C42 F4 1.377(7) . ?
C42 C43 1.530(4) . ?
C43 C44 1.389(4) . ?
C44 C45 1.390(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.536(4) . ?
C46 F2A 1.224(14) . ?
C46 F3 1.302(12) . ?
C46 F2 1.283(9) . ?
C46 F1A 1.432(12) . ?
C46 F1 1.386(8) . ?
C46 F3A 1.32(2) . ?
C47 F8A 1.281(13) . ?
C47 F8 1.306(9) . ?
C47 F9A 1.317(15) . ?
C47 F9 1.350(8) . ?
C47 F7A 1.346(15) . ?
C47 F7 1.348(9) . ?
C47 C48 1.536(4) . ?
C48 C49 1.398(4) . ?
C49 C50 1.393(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.533(3) . ?
C51 F12A 1.261(12) . ?
C51 F12 1.292(7) . ?
C51 F10A 1.301(9) . ?
C51 F10 1.338(7) . ?
C51 F11 1.337(6) . ?
C51 F11A 1.360(11) . ?

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
O10 Dy01 O11 81.99(7) . . ?
O10 Dy01 O13 84.04(6) . . ?
O11 Dy01 O13 142.27(6) . . ?
O10 Dy01 O14 137.71(6) . . ?
O11 Dy01 O14 95.31(6) . . ?
O13 Dy01 O14 72.56(6) . . ?
O10 Dy01 O9 73.55(6) . . ?
O11 Dy01 O9 70.55(6) . . ?
O13 Dy01 O9 137.21(6) . . ?
O14 Dy01 O9 145.09(6) . . ?
O10 Dy01 O12 69.93(7) . . ?
O11 Dy01 O12 70.42(6) . . ?
O13 Dy01 O12 71.88(6) . . ?
O14 Dy01 O12 69.50(6) . . ?
O9 Dy01 O12 129.17(6) . . ?
O10 Dy01 O1 72.36(6) . . ?
O11 Dy01 O1 135.94(6) . . ?
O13 Dy01 O1 70.52(6) . . ?
O14 Dy01 O1 127.71(6) . . ?
O9 Dy01 O1 68.14(6) . . ?
O12 Dy01 O1 128.51(6) . . ?
O10 Dy01 N5 144.85(6) . . ?
O11 Dy01 N5 75.10(6) . . ?
O13 Dy01 N5 129.78(6) . . ?
O14 Dy01 N5 71.65(6) . . ?
O9 Dy01 N5 73.85(6) . . ?
O12 Dy01 N5 124.21(7) . . ?
O1 Dy01 N5 106.81(6) . . ?
O10 Dy01 N3 136.55(6) . . ?
O11 Dy01 N3 136.69(6) . . ?
O13 Dy01 N3 73.46(6) . . ?
O14 Dy01 N3 69.58(6) . . ?
O9 Dy01 N3 98.45(6) . . ?
O12 Dy01 N3 132.35(6) . . ?
O1 Dy01 N3 65.28(6) . . ?
N5 Dy01 N3 61.68(6) . . ?
O4 Dy02 O3 72.98(6) . . ?
O4 Dy02 O8 79.62(6) . . ?
O3 Dy02 O8 89.22(6) . . ?
O4 Dy02 O5 144.48(6) . . ?
O3 Dy02 O5 95.99(6) . . ?
O8 Dy02 O5 134.95(6) . . ?
O4 Dy02 O7 135.29(6) . . ?
O3 Dy02 O7 141.39(6) . . ?
O8 Dy02 O7 75.05(6) . . ?
O5 Dy02 O7 73.31(6) . . ?
O4 Dy02 O2 71.24(6) . . ?
O3 Dy02 O2 71.95(6) . . ?
O8 Dy02 O2 148.76(6) . . ?
O5 Dy02 O2 73.24(6) . . ?
O7 Dy02 O2 134.60(6) . . ?
O4 Dy02 O6 131.10(6) . . ?
O3 Dy02 O6 70.06(6) . . ?
O8 Dy02 O6 69.11(7) . . ?
O5 Dy02 O6 70.89(6) . . ?
O7 Dy02 O6 71.40(6) . . ?
O2 Dy02 O6 123.46(6) . . ?
O4 Dy02 N6 69.79(6) . . ?
O3 Dy02 N6 141.00(6) . . ?
O8 Dy02 N6 73.22(7) . . ?
O5 Dy02 N6 121.21(6) . . ?
O7 Dy02 N6 67.91(6) . . ?
O2 Dy02 N6 105.84(6) . . ?
O6 Dy02 N6 129.95(6) . . ?
O4 Dy02 N4 96.85(6) . . ?
O3 Dy02 N4 135.84(6) . . ?
O8 Dy02 N4 132.12(6) . . ?
O5 Dy02 N4 67.27(6) . . ?
O7 Dy02 N4 74.99(6) . . ?
O2 Dy02 N4 64.20(6) . . ?
O6 Dy02 N4 132.02(6) . . ?
N6 Dy02 N4 61.20(6) . . ?
N1 O1 Dy01 133.09(14) . . ?
N2 O2 Dy02 130.56(14) . . ?
C43 O3 Dy02 134.77(18) . . ?
C45 O4 Dy02 134.91(18) . . ?
C38 O5 Dy02 133.49(17) . . ?
C40 O6 Dy02 132.90(17) . . ?
C50 O7 Dy02 132.12(16) . . ?
C48 O8 Dy02 132.50(17) . . ?
C23 O9 Dy01 133.08(17) . . ?
C25 O10 Dy01 134.82(18) . . ?
C28 O11 Dy01 133.61(17) . . ?
C30 O12 Dy01 132.84(18) . . ?
C33 O13 Dy01 132.05(16) . . ?
C35 O14 Dy01 132.64(17) . . ?
O1 N1 C15 127.70(19) . . ?
O1 N1 C16 119.15(19) . . ?
C15 N1 C16 112.93(19) . . ?
O2 N2 C15 127.31(19) . . ?
O2 N2 C17 119.17(18) . . ?
C15 N2 C17 112.66(19) . . ?
C1 N3 C2 116.2(2) . . ?
C1 N3 Dy01 126.23(15) . . ?
C2 N3 Dy01 109.03(14) . . ?
C1 N4 C4 115.78(19) . . ?
C1 N4 Dy02 123.26(14) . . ?
C4 N4 Dy02 107.85(14) . . ?
C10 N5 C14 117.1(2) . . ?
C10 N5 Dy01 118.81(15) . . ?
C14 N5 Dy01 123.50(16) . . ?
C9 N6 C5 117.3(2) . . ?
C9 N6 Dy02 123.76(17) . . ?
C5 N6 Dy02 118.17(16) . . ?
N3 C1 N4 126.2(2) . . ?
N3 C1 C15 117.0(2) . . ?
N4 C1 C15 116.76(19) . . ?
N3 C2 C3 121.2(2) . . ?
N3 C2 C10 115.3(2) . . ?
C3 C2 C10 123.4(2) . . ?
C2 C3 C4 117.5(2) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
N4 C4 C3 121.2(2) . . ?
N4 C4 C5 115.4(2) . . ?
C3 C4 C5 123.4(2) . . ?
N6 C5 C6 123.4(2) . . ?
N6 C5 C4 115.7(2) . . ?
C6 C5 C4 120.7(2) . . ?
C7 C6 C5 118.2(2) . . ?
C7 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N6 C9 C8 123.0(2) . . ?
N6 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
N5 C10 C11 123.4(2) . . ?
N5 C10 C2 115.9(2) . . ?
C11 C10 C2 120.5(2) . . ?
C10 C11 C12 118.7(2) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
N5 C14 C13 122.9(2) . . ?
N5 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
N1 C15 N2 108.29(19) . . ?
N1 C15 C1 126.0(2) . . ?
N2 C15 C1 125.6(2) . . ?
N1 C16 C21 109.0(2) . . ?
N1 C16 C20 105.6(2) . . ?
C21 C16 C20 110.9(2) . . ?
N1 C16 C17 100.74(18) . . ?
C21 C16 C17 115.0(2) . . ?
C20 C16 C17 114.6(2) . . ?
N2 C17 C18 109.5(2) . . ?
N2 C17 C19 105.1(2) . . ?
C18 C17 C19 110.6(2) . . ?
N2 C17 C16 100.80(18) . . ?
C18 C17 C16 115.2(2) . . ?
C19 C17 C16 114.5(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F24 C22 F22 111.9(7) . . ?
F24A C22 F22A 107.5(10) . . ?
F24A C22 F23A 110.3(8) . . ?
F22A C22 F23A 98.5(9) . . ?
F24 C22 F23 107.4(6) . . ?
F22 C22 F23 102.7(5) . . ?
F24A C22 C23 117.2(9) . . ?
F24 C22 C23 110.8(7) . . ?
F22 C22 C23 116.1(4) . . ?
F22A C22 C23 112.6(8) . . ?
F23A C22 C23 109.2(6) . . ?
F23 C22 C23 107.2(4) . . ?
O9 C23 C24 128.5(3) . . ?
O9 C23 C22 113.8(2) . . ?
C24 C23 C22 117.7(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
O10 C25 C24 128.7(3) . . ?
O10 C25 C26 114.3(3) . . ?
C24 C25 C26 117.0(3) . . ?
F20A C26 F21A 108.5(8) . . ?
F20 C26 F21 113.1(6) . . ?
F20 C26 F19 104.3(5) . . ?
F21 C26 F19 99.4(6) . . ?
F20A C26 F19A 110.1(6) . . ?
F21A C26 F19A 100.5(7) . . ?
F20 C26 C25 118.0(5) . . ?
F20A C26 C25 114.7(5) . . ?
F21A C26 C25 112.9(7) . . ?
F21 C26 C25 110.0(4) . . ?
F19 C26 C25 110.1(4) . . ?
F19A C26 C25 109.2(4) . . ?
F35 C27 F36 110.0(5) . . ?
F35A C27 F34A 109.8(7) . . ?
F35 C27 F34 106.4(4) . . ?
F36 C27 F34 102.9(4) . . ?
F35A C27 F36A 106.2(6) . . ?
F34A C27 F36A 102.2(6) . . ?
F35A C27 C28 116.0(5) . . ?
F35 C27 C28 113.4(4) . . ?
F36 C27 C28 112.8(3) . . ?
F34A C27 C28 110.9(4) . . ?
F34 C27 C28 110.7(3) . . ?
F36A C27 C28 110.8(5) . . ?
O11 C28 C29 128.2(2) . . ?
O11 C28 C27 114.7(2) . . ?
C29 C28 C27 117.1(2) . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
O12 C30 C29 127.7(3) . . ?
O12 C30 C31 115.1(3) . . ?
C29 C30 C31 117.2(3) . . ?
F33 C31 F31 107.9(4) . . ?
F33A C31 F31A 113.4(8) . . ?
F33 C31 F32 106.0(4) . . ?
F31 C31 F32 105.8(5) . . ?
F33A C31 F32A 111.3(7) . . ?
F31A C31 F32A 98.0(7) . . ?
F33A C31 C30 114.1(6) . . ?
F33 C31 C30 112.8(3) . . ?
F31 C31 C30 111.5(3) . . ?
F31A C31 C30 111.4(4) . . ?
F32 C31 C30 112.3(3) . . ?
F32A C31 C30 107.4(4) . . ?
F28 C32 F30 107.5(2) . . ?
F28 C32 F29 107.8(2) . . ?
F30 C32 F29 106.4(3) . . ?
F28 C32 C33 114.2(2) . . ?
F30 C32 C33 110.3(2) . . ?
F29 C32 C33 110.2(2) . . ?
O13 C33 C34 128.2(2) . . ?
O13 C33 C32 113.3(2) . . ?
C34 C33 C32 118.5(2) . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
O14 C35 C34 128.7(2) . . ?
O14 C35 C36 113.3(2) . . ?
C34 C35 C36 118.0(2) . . ?
F25 C36 F27 109.0(9) . . ?
F25A C36 F26A 107.5(10) . . ?
F25 C36 F26 108.1(8) . . ?
F27 C36 F26 106.3(6) . . ?
F25A C36 F27A 107.1(13) . . ?
F26A C36 F27A 104.0(13) . . ?
F25A C36 C35 117.1(10) . . ?
F25 C36 C35 114.8(10) . . ?
F27 C36 C35 111.4(6) . . ?
F26A C36 C35 108.3(9) . . ?
F26 C36 C35 106.9(6) . . ?
F27A C36 C35 111.9(16) . . ?
F17 C37 F18 107.8(10) . . ?
F18A C37 F17A 108.6(15) . . ?
F18A C37 F16A 107.3(16) . . ?
F17A C37 F16A 105.4(17) . . ?
F17 C37 F16 107.6(10) . . ?
F18 C37 F16 106.4(8) . . ?
F18A C37 C38 110.8(14) . . ?
F17 C37 C38 114.0(11) . . ?
F18 C37 C38 107.9(9) . . ?
F17A C37 C38 112.5(16) . . ?
F16A C37 C38 111.9(19) . . ?
F16 C37 C38 112.8(8) . . ?
O5 C38 C39 128.7(2) . . ?
O5 C38 C37 114.2(2) . . ?
C39 C38 C37 117.1(2) . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
O6 C40 C39 127.8(2) . . ?
O6 C40 C41 115.1(3) . . ?
C39 C40 C41 117.0(2) . . ?
F15 C41 F13 111.8(6) . . ?
F15A C41 F13A 108.2(9) . . ?
F15 C41 F14 108.0(5) . . ?
F13 C41 F14 105.2(5) . . ?
F15A C41 F14A 102.4(8) . . ?
F13A C41 F14A 103.5(7) . . ?
F15 C41 C40 109.5(4) . . ?
F15A C41 C40 114.3(9) . . ?
F13 C41 C40 111.5(6) . . ?
F13A C41 C40 116.2(6) . . ?
F14 C41 C40 110.8(4) . . ?
F14A C41 C40 110.7(7) . . ?
F5A C42 F4A 109.7(11) . . ?
F5A C42 F6A 107.8(10) . . ?
F4A C42 F6A 105.9(12) . . ?
F6 C42 F5 108.6(7) . . ?
F6 C42 F4 106.4(6) . . ?
F5 C42 F4 105.6(6) . . ?
F5A C42 C43 109.6(10) . . ?
F6 C42 C43 115.6(6) . . ?
F4A C42 C43 108.5(9) . . ?
F6A C42 C43 115.2(11) . . ?
F5 C42 C43 110.4(6) . . ?
F4 C42 C43 109.7(5) . . ?
O3 C43 C44 127.7(3) . . ?
O3 C43 C42 115.4(3) . . ?
C44 C43 C42 116.8(2) . . ?
C43 C44 C45 121.1(2) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
O4 C45 C44 127.6(3) . . ?
O4 C45 C46 114.4(2) . . ?
C44 C45 C46 117.9(2) . . ?
F3 C46 F2 112.4(9) . . ?
F2A C46 F1A 104.5(8) . . ?
F3 C46 F1 100.9(7) . . ?
F2 C46 F1 105.5(6) . . ?
F2A C46 F3A 118.2(13) . . ?
F1A C46 F3A 97.9(11) . . ?
F2A C46 C45 114.4(10) . . ?
F3 C46 C45 112.4(8) . . ?
F2 C46 C45 116.1(6) . . ?
F1A C46 C45 107.0(8) . . ?
F1 C46 C45 107.9(5) . . ?
F3A C46 C45 112.4(13) . . ?
F8A C47 F9A 105.9(10) . . ?
F8 C47 F9 107.3(7) . . ?
F8A C47 F7A 110.1(12) . . ?
F9A C47 F7A 107.0(9) . . ?
F8 C47 F7 106.6(6) . . ?
F9 C47 F7 107.5(6) . . ?
F8A C47 C48 115.7(10) . . ?
F8 C47 C48 114.2(6) . . ?
F9A C47 C48 110.6(10) . . ?
F9 C47 C48 111.6(6) . . ?
F7A C47 C48 107.3(10) . . ?
F7 C47 C48 109.4(6) . . ?
O8 C48 C49 128.8(3) . . ?
O8 C48 C47 114.4(2) . . ?
C49 C48 C47 116.7(3) . . ?
C50 C49 C48 122.4(2) . . ?
C50 C49 H49A 118.8 . . ?
C48 C49 H49A 118.8 . . ?
O7 C50 C49 128.5(2) . . ?
O7 C50 C51 113.6(2) . . ?
C49 C50 C51 118.0(2) . . ?
F12A C51 F10A 112.7(9) . . ?
F12 C51 F10 107.7(5) . . ?
F12 C51 F11 109.0(5) . . ?
F10 C51 F11 104.1(5) . . ?
F12A C51 F11A 105.3(8) . . ?
F10A C51 F11A 102.8(7) . . ?
F12A C51 C50 110.2(9) . . ?
F12 C51 C50 110.6(5) . . ?
F10A C51 C50 114.7(6) . . ?
F10 C51 C50 111.6(5) . . ?
F11 C51 C50 113.4(4) . . ?
F11A C51 C50 110.5(7) . . ?

_refine_diff_density_max         0.980
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_11Er
_database_code_depnum_ccdc_archive 'CCDC 1875281'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H27 Er2 F36 N6 O14'
_chemical_formula_weight         1966.30

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7121(13)
_cell_length_b                   11.9271(13)
_cell_length_c                   24.589(3)
_cell_angle_alpha                91.800(2)
_cell_angle_beta                 94.713(2)
_cell_angle_gamma                103.301(2)
_cell_volume                     3326.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.324
_cell_measurement_theta_max      27.416

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             1894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.671
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24566
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             14917
_reflns_number_gt                12009
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0407P)²+5.7443P] 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         14917
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     1502
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er01 Er 0.23762(2) 0.41050(2) 0.63989(2) 0.02074(6) Uani 1 1 d . . . . .
Er02 Er 0.66916(2) 0.66508(2) 0.86208(2) 0.01982(6) Uani 1 1 d . . . . .
N1 N 0.6005(4) 0.7033(3) 0.72794(15) 0.0220(8) Uani 1 1 d . . . . .
N2 N 0.4391(4) 0.6606(3) 0.67296(15) 0.0212(8) Uani 1 1 d . . . . .
N3 N 0.5137(3) 0.5154(3) 0.79466(14) 0.0186(8) Uani 1 1 d . . . . .
N4 N 0.3282(3) 0.4860(3) 0.74172(15) 0.0187(7) Uani 1 1 d . . . . .
N5 N 0.1018(4) 0.3711(3) 0.71837(16) 0.0232(8) Uani 1 1 d . . . . .
N6 N 0.6617(3) 0.4515(3) 0.87078(14) 0.0183(7) Uani 1 1 d . . . . .
O1 O 0.6789(3) 0.7044(3) 0.76741(13) 0.0248(7) Uani 1 1 d . . . . .
O2 O 0.3369(3) 0.6115(3) 0.65052(13) 0.0264(7) Uani 1 1 d . . . . .
O3 O 0.8424(3) 0.6320(3) 0.82907(13) 0.0229(7) Uani 1 1 d . . . . .
O4 O 0.7909(3) 0.8446(3) 0.85647(15) 0.0303(8) Uani 1 1 d . . . . .
O5 O 0.8033(3) 0.6566(3) 0.93541(13) 0.0267(7) Uani 1 1 d . . . . .
O6 O 0.6445(3) 0.7914(3) 0.93550(14) 0.0310(8) Uani 1 1 d . . . . .
O7 O 0.5210(3) 0.7580(3) 0.83335(13) 0.0247(7) Uani 1 1 d . . . . .
O8 O 0.5023(3) 0.5828(3) 0.90718(13) 0.0242(7) Uani 1 1 d . . . . .
O9 O 0.2864(3) 0.2771(3) 0.57516(14) 0.0313(8) Uani 1 1 d . . . . .
O10 O 0.4396(3) 0.4192(3) 0.65345(13) 0.0246(7) Uani 1 1 d . . . . .
O11 O 0.2561(3) 0.2444(3) 0.68511(13) 0.0240(7) Uani 1 1 d . . . . .
O12 O 0.0715(3) 0.2719(3) 0.60634(14) 0.0287(8) Uani 1 1 d . . . . .
O13 O 0.2450(3) 0.4844(3) 0.55397(13) 0.0291(8) Uani 1 1 d . . . . .
O14 O 0.0985(3) 0.5202(3) 0.63245(13) 0.0269(7) Uani 1 1 d . . . . .
F1 F 0.6991(3) 0.3224(3) 0.65785(14) 0.0493(9) Uani 1 1 d . . . . .
F2 F 0.6038(3) 0.3303(3) 0.72795(13) 0.0472(9) Uani 1 1 d . . . . .
F3 F 0.6696(3) 0.4832(3) 0.68670(16) 0.0514(9) Uani 1 1 d . . . . .
F4 F 0.4431(5) 0.1004(5) 0.5179(2) 0.104(2) Uani 1 1 d . . . . .
F5 F 0.2934(6) 0.0294(3) 0.55813(19) 0.114(2) Uani 1 1 d . . . . .
F6 F 0.2838(5) 0.1306(4) 0.49049(17) 0.0803(14) Uani 1 1 d . . . . .
F7 F 0.3006(5) 0.5201(4) 0.45421(16) 0.0790(15) Uani 1 1 d . . . . .
F8 F 0.1611(4) 0.6048(4) 0.43840(14) 0.0615(11) Uani 1 1 d . . . . .
F9 F 0.3215(4) 0.6958(4) 0.48204(16) 0.0753(14) Uani 1 1 d . . . . .
F10 F -0.0712(5) 0.6967(5) 0.5767(2) 0.0983(19) Uani 1 1 d . . . . .
F11 F -0.0927(4) 0.5981(4) 0.64650(16) 0.0596(11) Uani 1 1 d . . . . .
F12 F 0.0442(5) 0.7480(4) 0.6492(3) 0.108(2) Uani 1 1 d . . . . .
F13 F -0.167(2) 0.1046(15) 0.6027(10) 0.096(5) Uani 0.584(11) 1 d D U P A 1
F13A F -0.063(4) 0.136(3) 0.5267(13) 0.090(8) Uani 0.416(11) 1 d D U P A 2
F14 F -0.087(2) 0.151(2) 0.5299(10) 0.081(5) Uani 0.584(11) 1 d D U P A 1
F14A F -0.097(3) -0.0039(17) 0.5794(11) 0.068(5) Uani 0.416(11) 1 d D U P A 2
F15 F -0.076(2) -0.0080(14) 0.5638(9) 0.100(6) Uani 0.584(11) 1 d D U P A 1
F15A F -0.160(3) 0.144(2) 0.5951(14) 0.090(6) Uani 0.416(11) 1 d D U P A 2
F16 F 0.1650(11) -0.0387(10) 0.7226(6) 0.060(3) Uani 0.584(11) 1 d D U P A 1
F16A F 0.3649(17) 0.072(2) 0.7122(11) 0.072(6) Uani 0.416(11) 1 d D U P A 2
F17 F 0.2742(19) 0.1060(18) 0.7675(8) 0.062(4) Uani 0.584(11) 1 d D U P A 1
F17A F 0.2026(18) -0.0495(15) 0.7065(10) 0.084(6) Uani 0.416(11) 1 d D U P A 2
F18 F 0.3353(12) 0.0364(15) 0.6987(7) 0.070(4) Uani 0.584(11) 1 d D U P A 1
F18A F 0.241(3) 0.087(3) 0.7674(11) 0.071(6) Uani 0.416(11) 1 d D U P A 2
F19 F 0.9776(10) 0.5964(7) 0.9885(5) 0.077(3) Uani 0.584(11) 1 d D U P A 1
F19A F 1.0532(17) 0.8019(11) 1.0120(8) 0.079(5) Uani 0.416(11) 1 d D U P A 2
F20 F 1.0586(12) 0.7708(11) 0.9864(6) 0.089(4) Uani 0.584(11) 1 d D U P A 1
F20A F 0.9624(16) 0.6468(14) 1.0408(7) 0.082(5) Uani 0.416(11) 1 d D U P A 2
F21 F 0.9731(11) 0.7078(12) 1.0545(3) 0.076(3) Uani 0.584(11) 1 d D U P A 1
F21A F 1.0215(13) 0.6490(18) 0.9633(6) 0.090(5) Uani 0.416(11) 1 d D U P A 2
F22 F 0.7563(8) 1.0169(8) 1.0304(5) 0.082(3) Uani 0.584(11) 1 d D U P A 1
F22A F 0.5535(13) 0.8900(14) 1.0140(8) 0.097(5) Uani 0.416(11) 1 d D U P A 2
F23 F 0.6073(11) 0.9907(11) 0.9716(4) 0.078(3) Uani 0.584(11) 1 d D U P A 1
F23A F 0.7163(19) 0.953(2) 1.0564(6) 0.123(6) Uani 0.416(11) 1 d D U P A 2
F24 F 0.6034(11) 0.8970(8) 1.0426(4) 0.072(3) Uani 0.584(11) 1 d D U P A 1
F24A F 0.680(2) 1.0234(13) 0.9822(8) 0.103(6) Uani 0.416(11) 1 d D U P A 2
F25 F 1.1274(4) 0.7041(4) 0.7899(3) 0.118(3) Uani 1 1 d . . . . .
F26 F 1.0617(4) 0.5728(4) 0.8448(2) 0.0840(15) Uani 1 1 d . . . . .
F27 F 0.9879(4) 0.5613(3) 0.76297(16) 0.0608(11) Uani 1 1 d . . . . .
F28 F 1.0396(11) 1.0534(17) 0.8389(7) 0.101(4) Uani 0.584(11) 1 d D U P A 1
F28A F 0.8700(12) 1.0653(11) 0.8665(6) 0.063(3) Uani 0.416(11) 1 d D U P A 2
F29 F 0.8634(13) 1.0523(8) 0.8089(7) 0.129(5) Uani 0.584(11) 1 d D U P A 1
F29A F 1.0459(14) 1.052(2) 0.8641(7) 0.079(5) Uani 0.416(11) 1 d D U P A 2
F30 F 0.9127(13) 1.0596(11) 0.8921(6) 0.113(4) Uani 0.584(11) 1 d D U P A 1
F30A F 0.9427(16) 1.0431(10) 0.7914(5) 0.079(4) Uani 0.416(11) 1 d D U P A 2
F31 F 0.4670(4) 0.9691(3) 0.83670(18) 0.0606(11) Uani 1 1 d . . . . .
F32 F 0.2922(4) 0.8910(3) 0.85605(15) 0.0535(10) Uani 1 1 d . . . . .
F33 F 0.3496(3) 0.8509(3) 0.77920(13) 0.0418(8) Uani 1 1 d . . . . .
F34 F 0.3993(4) 0.5558(4) 1.00623(14) 0.0651(12) Uani 1 1 d . . . . .
F35 F 0.2388(3) 0.5737(4) 0.96504(16) 0.0629(12) Uani 1 1 d . . . . .
F36 F 0.3151(5) 0.4330(4) 0.94273(19) 0.0801(15) Uani 1 1 d . . . . .
C1 C 0.4412(4) 0.5401(4) 0.75431(17) 0.0174(8) Uani 1 1 d . . . . .
C2 C 0.2812(4) 0.4055(4) 0.77627(17) 0.0190(9) Uani 1 1 d . . . . .
C3 C 0.3523(4) 0.3671(4) 0.81594(18) 0.0206(9) Uani 1 1 d . . . . .
H3A H 0.320996 0.307824 0.837935 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4711(4) 0.4196(4) 0.82180(17) 0.0167(8) Uani 1 1 d . . . . .
C5 C 0.5593(4) 0.3753(4) 0.85519(17) 0.0202(9) Uani 1 1 d . . . . .
C6 C 0.5409(5) 0.2592(4) 0.8648(2) 0.0283(11) Uani 1 1 d . . . . .
H6A H 0.468993 0.208866 0.853498 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6314(5) 0.2189(5) 0.8916(2) 0.0328(12) Uani 1 1 d . . . . .
H7A H 0.621035 0.141307 0.898888 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7371(5) 0.2962(4) 0.9073(2) 0.0282(10) Uani 1 1 d . . . . .
H8A H 0.799534 0.271511 0.924902 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7484(4) 0.4113(4) 0.89617(19) 0.0226(9) Uani 1 1 d . . . . .
H9A H 0.819705 0.463103 0.906910 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1527(4) 0.3644(4) 0.76882(19) 0.0209(9) Uani 1 1 d . . . . .
C11 C 0.0874(4) 0.3281(4) 0.8126(2) 0.0260(10) Uani 1 1 d . . . . .
H11A H 0.124838 0.324377 0.847119 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0336(5) 0.2978(4) 0.8036(2) 0.0306(11) Uani 1 1 d . . . . .
H12A H -0.079244 0.274201 0.832251 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0863(5) 0.3029(4) 0.7520(2) 0.0331(12) Uani 1 1 d . . . . .
H13A H -0.167879 0.281685 0.745005 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0154(5) 0.3404(4) 0.7103(2) 0.0293(11) Uani 1 1 d . . . . .
H14A H -0.051199 0.344078 0.675396 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4919(4) 0.6339(4) 0.71988(18) 0.0191(9) Uani 1 1 d . . . . .
C16 C 0.5218(5) 0.7455(4) 0.64133(19) 0.0251(10) Uani 1 1 d . . . . .
C17 C 0.6225(5) 0.7956(4) 0.6869(2) 0.0278(10) Uani 1 1 d . . . . .
C18 C 0.7469(5) 0.8081(6) 0.6698(2) 0.0431(15) Uani 1 1 d . . . . .
H18A H 0.762052 0.866656 0.643635 0.065 Uiso 1 1 calc R U . . .
H18B H 0.802816 0.829585 0.701277 0.065 Uiso 1 1 calc R U . . .
H18C H 0.754114 0.736032 0.653641 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6103(6) 0.9060(4) 0.7167(2) 0.0369(13) Uani 1 1 d . . . . .
H19A H 0.623434 0.968292 0.692442 0.055 Uiso 1 1 calc R U . . .
H19B H 0.532495 0.894893 0.728414 0.055 Uiso 1 1 calc R U . . .
H19C H 0.667346 0.924074 0.747911 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4577(5) 0.8316(5) 0.6172(2) 0.0375(13) Uani 1 1 d . . . . .
H20A H 0.510204 0.885453 0.597087 0.056 Uiso 1 1 calc R U . . .
H20B H 0.391189 0.791632 0.593033 0.056 Uiso 1 1 calc R U . . .
H20C H 0.431116 0.872426 0.646006 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5578(6) 0.6717(5) 0.5965(2) 0.0397(14) Uani 1 1 d . . . . .
H21A H 0.610773 0.720545 0.574624 0.059 Uiso 1 1 calc R U . . .
H21B H 0.596167 0.616576 0.612955 0.059 Uiso 1 1 calc R U . . .
H21C H 0.488857 0.631823 0.573784 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0124(6) 0.6600(5) 0.6180(3) 0.0472(15) Uani 1 1 d . . . . .
C23 C 0.0729(5) 0.5889(4) 0.5986(2) 0.0280(10) Uani 1 1 d . . . . .
C24 C 0.1152(5) 0.6103(5) 0.5482(2) 0.0368(13) Uani 1 1 d . . . . .
H24A H 0.087153 0.661734 0.526100 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1986(5) 0.5564(4) 0.5304(2) 0.0286(10) Uani 1 1 d . . . . .
C26 C 0.2479(6) 0.5925(5) 0.4754(2) 0.0416(13) Uani 1 1 d . . . . .
C27 C -0.0719(7) 0.1047(6) 0.5766(3) 0.0583(17) Uani 1 1 d . . . . .
C28 C 0.0413(5) 0.1652(4) 0.6116(2) 0.0331(12) Uani 1 1 d . . . . .
C29 C 0.0935(6) 0.0979(5) 0.6462(2) 0.0390(14) Uani 1 1 d . . . . .
H29A H 0.058583 0.019558 0.646559 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1959(5) 0.1426(4) 0.6803(2) 0.0282(10) Uani 1 1 d . . . . .
C31 C 0.2447(5) 0.0601(5) 0.7167(2) 0.0370(12) Uani 1 1 d . . . . .
C32 C 0.6200(5) 0.3720(5) 0.6789(2) 0.0323(11) Uani 1 1 d . . . . .
C33 C 0.5029(4) 0.3496(4) 0.64367(19) 0.0255(10) Uani 1 1 d . . . . .
C34 C 0.4763(5) 0.2552(4) 0.6071(2) 0.0280(10) Uani 1 1 d . . . . .
H34A H 0.530377 0.209717 0.604021 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3686(5) 0.2269(4) 0.57464(19) 0.0283(10) Uani 1 1 d . . . . .
C36 C 0.3448(6) 0.1194(5) 0.5352(2) 0.0429(14) Uani 1 1 d . . . . .
C37 C 0.3389(5) 0.5434(5) 0.9579(2) 0.0399(13) Uani 1 1 d . . . . .
C38 C 0.4125(4) 0.6162(4) 0.91677(19) 0.0256(10) Uani 1 1 d . . . . .
C39 C 0.3728(5) 0.7074(4) 0.8947(2) 0.0285(11) Uani 1 1 d . . . . .
H39A H 0.305671 0.725738 0.906694 0.034 Uiso 1 1 calc R U . . .
C40 C 0.4315(5) 0.7721(4) 0.85496(19) 0.0260(10) Uani 1 1 d . . . . .
C41 C 0.3829(5) 0.8715(5) 0.8320(2) 0.0344(11) Uani 1 1 d . . . . .
C42 C 0.6678(6) 0.9353(6) 1.0056(3) 0.0469(14) Uani 1 1 d . . . . .
C43 C 0.7126(5) 0.8416(4) 0.9749(2) 0.0311(11) Uani 1 1 d . . . . .
C44 C 0.8186(5) 0.8185(5) 0.9950(2) 0.0379(13) Uani 1 1 d . . . . .
H44A H 0.865299 0.865684 1.023115 0.045 Uiso 1 1 calc R U . . .
C45 C 0.8547(5) 0.7255(4) 0.9735(2) 0.0287(10) Uani 1 1 d . . . . .
C46 C 0.9703(5) 0.7022(5) 0.9989(2) 0.0412(12) Uani 1 1 d . . . . .
C47 C 1.0312(6) 0.6359(5) 0.8041(3) 0.0502(15) Uani 1 1 d . . . . .
C48 C 0.9394(5) 0.6982(4) 0.8218(2) 0.0296(11) Uani 1 1 d . . . . .
C49 C 0.9710(5) 0.8182(5) 0.8283(3) 0.0435(15) Uani 1 1 d . . . . .
H49A H 1.046366 0.857123 0.821418 0.052 Uiso 1 1 calc R U . . .
C50 C 0.8941(5) 0.8798(5) 0.8446(2) 0.0383(13) Uani 1 1 d . . . . .
C51 C 0.9359(7) 1.0115(5) 0.8449(4) 0.0616(17) 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
Er01 O14 2.312(4) . ?
Er01 O13 2.315(3) . ?
Er01 O12 2.317(3) . ?
Er01 O10 2.339(3) . ?
Er01 O11 2.346(3) . ?
Er01 O2 2.408(3) . ?
Er01 O9 2.409(3) . ?
Er01 N5 2.587(4) . ?
Er01 N4 2.681(4) . ?
Er02 O4 2.298(3) . ?
Er02 O5 2.313(3) . ?
Er02 O7 2.340(3) . ?
Er02 O3 2.356(3) . ?
Er02 O8 2.357(3) . ?
Er02 O6 2.393(3) . ?
Er02 O1 2.396(3) . ?
Er02 N6 2.545(4) . ?
Er02 N3 2.660(4) . ?
N1 O1 1.278(5) . ?
N1 C15 1.344(6) . ?
N1 C17 1.511(6) . ?
N2 O2 1.276(5) . ?
N2 C15 1.346(6) . ?
N2 C16 1.513(6) . ?
N3 C1 1.337(6) . ?
N3 C4 1.356(5) . ?
N4 C1 1.339(6) . ?
N4 C2 1.354(5) . ?
N5 C14 1.334(7) . ?
N5 C10 1.344(6) . ?
N6 C9 1.337(6) . ?
N6 C5 1.347(6) . ?
O3 C48 1.255(6) . ?
O4 C50 1.246(7) . ?
O5 C45 1.244(6) . ?
O6 C43 1.245(6) . ?
O7 C40 1.256(6) . ?
O8 C38 1.244(6) . ?
O9 C35 1.245(6) . ?
O10 C33 1.265(6) . ?
O11 C30 1.253(6) . ?
O12 C28 1.253(6) . ?
O13 C25 1.251(6) . ?
O14 C23 1.253(6) . ?
F1 C32 1.336(6) . ?
F2 C32 1.330(6) . ?
F3 C32 1.321(6) . ?
F4 C36 1.324(8) . ?
F5 C36 1.275(7) . ?
F6 C36 1.290(8) . ?
F7 C26 1.291(7) . ?
F8 C26 1.343(7) . ?
F9 C26 1.328(7) . ?
F10 C22 1.323(8) . ?
F11 C22 1.320(7) . ?
F12 C22 1.294(8) . ?
F13 C27 1.33(2) . ?
F13A C27 1.30(2) . ?
F14 C27 1.307(19) . ?
F14A C27 1.27(2) . ?
F15 C27 1.360(17) . ?
F15A C27 1.34(3) . ?
F16 C31 1.345(12) . ?
F16A C31 1.40(2) . ?
F17 C31 1.334(17) . ?
F17A C31 1.295(16) . ?
F18 C31 1.269(15) . ?
F18A C31 1.28(2) . ?
F19 C46 1.303(9) . ?
F19A C46 1.361(14) . ?
F20 C46 1.230(12) . ?
F20A C46 1.240(14) . ?
F21 C46 1.364(10) . ?
F21A C46 1.325(12) . ?
F22 C42 1.338(10) . ?
F22A C42 1.359(15) . ?
F23 C42 1.338(11) . ?
F23A C42 1.319(14) . ?
F24 C42 1.260(10) . ?
F24A C42 1.199(15) . ?
F25 C47 1.309(7) . ?
F26 C47 1.345(9) . ?
F27 C47 1.312(8) . ?
F28 C51 1.226(15) . ?
F28A C51 1.250(14) . ?
F29 C51 1.354(13) . ?
F29A C51 1.310(17) . ?
F30 C51 1.353(13) . ?
F30A C51 1.382(14) . ?
F31 C41 1.335(7) . ?
F32 C41 1.320(6) . ?
F33 C41 1.323(6) . ?
F34 C37 1.319(7) . ?
F35 C37 1.327(7) . ?
F36 C37 1.316(7) . ?
C1 C15 1.469(6) . ?
C2 C3 1.388(6) . ?
C2 C10 1.465(6) . ?
C3 C4 1.381(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.469(6) . ?
C5 C6 1.383(6) . ?
C6 C7 1.390(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.387(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(6) . ?
C11 C12 1.377(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C20 1.514(7) . ?
C16 C21 1.534(7) . ?
C16 C17 1.555(7) . ?
C17 C18 1.525(7) . ?
C17 C19 1.527(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.545(8) . ?
C23 C24 1.380(7) . ?
C24 C25 1.379(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.548(7) . ?
C27 C28 1.535(8) . ?
C28 C29 1.387(8) . ?
C29 C30 1.392(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.526(7) . ?
C32 C33 1.525(7) . ?
C33 C34 1.378(7) . ?
C34 C35 1.402(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.541(7) . ?
C37 C38 1.541(7) . ?
C38 C39 1.387(7) . ?
C39 C40 1.392(7) . ?
C39 H39A 0.9300 . ?
C40 C41 1.531(7) . ?
C42 C43 1.541(8) . ?
C43 C44 1.388(8) . ?
C44 C45 1.379(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.532(8) . ?
C47 C48 1.524(8) . ?
C48 C49 1.394(7) . ?
C49 C50 1.363(8) . ?
C49 H49A 0.9300 . ?
C50 C51 1.533(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
O14 Er01 O13 73.58(12) . . ?
O14 Er01 O12 79.13(12) . . ?
O13 Er01 O12 88.64(12) . . ?
O14 Er01 O10 144.17(12) . . ?
O13 Er01 O10 95.13(12) . . ?
O12 Er01 O10 135.56(12) . . ?
O14 Er01 O11 135.36(12) . . ?
O13 Er01 O11 140.88(12) . . ?
O12 Er01 O11 75.83(12) . . ?
O10 Er01 O11 73.66(12) . . ?
O14 Er01 O2 71.17(12) . . ?
O13 Er01 O2 71.93(12) . . ?
O12 Er01 O2 147.98(12) . . ?
O10 Er01 O2 72.99(12) . . ?
O11 Er01 O2 134.72(11) . . ?
O14 Er01 O9 130.79(12) . . ?
O13 Er01 O9 69.27(12) . . ?
O12 Er01 O9 69.03(13) . . ?
O10 Er01 O9 71.12(12) . . ?
O11 Er01 O9 71.65(11) . . ?
O2 Er01 O9 123.29(12) . . ?
O14 Er01 N5 69.66(12) . . ?
O13 Er01 N5 141.26(13) . . ?
O12 Er01 N5 73.00(13) . . ?
O10 Er01 N5 122.00(12) . . ?
O11 Er01 N5 67.94(12) . . ?
O2 Er01 N5 106.42(12) . . ?
O9 Er01 N5 129.69(12) . . ?
O14 Er01 N4 96.81(12) . . ?
O13 Er01 N4 136.21(12) . . ?
O12 Er01 N4 132.36(12) . . ?
O10 Er01 N4 67.62(11) . . ?
O11 Er01 N4 74.79(11) . . ?
O2 Er01 N4 64.64(11) . . ?
O9 Er01 N4 132.37(12) . . ?
N5 Er01 N4 61.51(12) . . ?
O4 Er02 O5 82.21(13) . . ?
O4 Er02 O7 83.58(12) . . ?
O5 Er02 O7 142.11(11) . . ?
O4 Er02 O3 74.32(12) . . ?
O5 Er02 O3 70.95(12) . . ?
O7 Er02 O3 137.13(11) . . ?
O4 Er02 O8 137.39(12) . . ?
O5 Er02 O8 94.81(12) . . ?
O7 Er02 O8 72.99(11) . . ?
O3 Er02 O8 144.59(11) . . ?
O4 Er02 O6 69.97(13) . . ?
O5 Er02 O6 70.70(12) . . ?
O7 Er02 O6 71.44(12) . . ?
O3 Er02 O6 130.12(12) . . ?
O8 Er02 O6 69.02(12) . . ?
O4 Er02 O1 71.90(12) . . ?
O5 Er02 O1 135.94(12) . . ?
O7 Er02 O1 70.30(11) . . ?
O3 Er02 O1 68.08(11) . . ?
O8 Er02 O1 128.32(11) . . ?
O6 Er02 O1 127.96(12) . . ?
O4 Er02 N6 144.81(12) . . ?
O5 Er02 N6 74.68(12) . . ?
O7 Er02 N6 130.37(12) . . ?
O3 Er02 N6 73.22(11) . . ?
O8 Er02 N6 71.74(12) . . ?
O6 Er02 N6 124.08(12) . . ?
O1 Er02 N6 107.50(11) . . ?
O4 Er02 N3 136.46(12) . . ?
O5 Er02 N3 136.83(12) . . ?
O7 Er02 N3 73.39(12) . . ?
O3 Er02 N3 98.15(11) . . ?
O8 Er02 N3 69.76(11) . . ?
O6 Er02 N3 131.72(12) . . ?
O1 Er02 N3 65.74(11) . . ?
N6 Er02 N3 62.27(12) . . ?
O1 N1 C15 127.7(4) . . ?
O1 N1 C17 119.1(4) . . ?
C15 N1 C17 112.8(4) . . ?
O2 N2 C15 127.2(4) . . ?
O2 N2 C16 119.2(4) . . ?
C15 N2 C16 112.9(4) . . ?
C1 N3 C4 116.2(4) . . ?
C1 N3 Er02 126.9(3) . . ?
C4 N3 Er02 108.9(3) . . ?
C1 N4 C2 116.1(4) . . ?
C1 N4 Er01 123.3(3) . . ?
C2 N4 Er01 107.9(3) . . ?
C14 N5 C10 118.2(4) . . ?
C14 N5 Er01 123.4(3) . . ?
C10 N5 Er01 117.6(3) . . ?
C9 N6 C5 117.7(4) . . ?
C9 N6 Er02 123.8(3) . . ?
C5 N6 Er02 118.0(3) . . ?
N1 O1 Er02 133.2(3) . . ?
N2 O2 Er01 130.6(3) . . ?
C48 O3 Er02 132.5(3) . . ?
C50 O4 Er02 134.3(3) . . ?
C45 O5 Er02 134.5(3) . . ?
C43 O6 Er02 132.4(3) . . ?
C40 O7 Er02 132.0(3) . . ?
C38 O8 Er02 132.9(3) . . ?
C35 O9 Er01 133.1(3) . . ?
C33 O10 Er01 134.1(3) . . ?
C30 O11 Er01 131.9(3) . . ?
C28 O12 Er01 132.2(3) . . ?
C25 O13 Er01 134.0(3) . . ?
C23 O14 Er01 134.6(3) . . ?
N3 C1 N4 126.2(4) . . ?
N3 C1 C15 116.5(4) . . ?
N4 C1 C15 117.2(4) . . ?
N4 C2 C3 120.9(4) . . ?
N4 C2 C10 115.5(4) . . ?
C3 C2 C10 123.7(4) . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
N3 C4 C3 120.6(4) . . ?
N3 C4 C5 115.7(4) . . ?
C3 C4 C5 123.7(4) . . ?
N6 C5 C6 122.7(4) . . ?
N6 C5 C4 116.2(4) . . ?
C6 C5 C4 120.8(4) . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
N6 C9 C8 123.2(4) . . ?
N6 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
N5 C10 C11 122.4(5) . . ?
N5 C10 C2 116.0(4) . . ?
C11 C10 C2 121.4(4) . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
N5 C14 C13 122.6(5) . . ?
N5 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
N1 C15 N2 108.3(4) . . ?
N1 C15 C1 126.2(4) . . ?
N2 C15 C1 125.3(4) . . ?
N2 C16 C20 109.5(4) . . ?
N2 C16 C21 105.0(4) . . ?
C20 C16 C21 111.3(4) . . ?
N2 C16 C17 100.6(3) . . ?
C20 C16 C17 115.4(4) . . ?
C21 C16 C17 113.8(5) . . ?
N1 C17 C18 108.6(4) . . ?
N1 C17 C19 105.6(4) . . ?
C18 C17 C19 111.0(5) . . ?
N1 C17 C16 101.0(4) . . ?
C18 C17 C16 115.1(4) . . ?
C19 C17 C16 114.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F12 C22 F11 107.3(6) . . ?
F12 C22 F10 108.9(6) . . ?
F11 C22 F10 106.0(6) . . ?
F12 C22 C23 110.7(6) . . ?
F11 C22 C23 111.6(5) . . ?
F10 C22 C23 112.2(5) . . ?
O14 C23 C24 127.7(5) . . ?
O14 C23 C22 114.3(4) . . ?
C24 C23 C22 118.0(5) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
O13 C25 C24 128.5(5) . . ?
O13 C25 C26 114.2(5) . . ?
C24 C25 C26 117.3(5) . . ?
F7 C26 F9 109.3(6) . . ?
F7 C26 F8 107.5(5) . . ?
F9 C26 F8 105.4(5) . . ?
F7 C26 C25 113.7(5) . . ?
F9 C26 C25 109.8(5) . . ?
F8 C26 C25 110.7(5) . . ?
F14A C27 F13A 112(2) . . ?
F14 C27 F13 106.9(14) . . ?
F14A C27 F15A 107.8(15) . . ?
F13A C27 F15A 107.2(17) . . ?
F14 C27 F15 105.6(14) . . ?
F13 C27 F15 105.7(12) . . ?
F14A C27 C28 113.2(15) . . ?
F13A C27 C28 108(2) . . ?
F14 C27 C28 113.9(14) . . ?
F13 C27 C28 111.4(13) . . ?
F15A C27 C28 107.5(17) . . ?
F15 C27 C28 112.7(13) . . ?
O12 C28 C29 128.7(5) . . ?
O12 C28 C27 114.1(5) . . ?
C29 C28 C27 117.2(5) . . ?
C28 C29 C30 122.7(5) . . ?
C28 C29 H29A 118.6 . . ?
C30 C29 H29A 118.6 . . ?
O11 C30 C29 128.2(5) . . ?
O11 C30 C31 113.9(5) . . ?
C29 C30 C31 118.0(5) . . ?
F18A C31 F17A 110.4(16) . . ?
F18 C31 F17 108.3(12) . . ?
F18 C31 F16 109.0(10) . . ?
F17 C31 F16 104.2(11) . . ?
F18A C31 F16A 102.9(16) . . ?
F17A C31 F16A 102.6(13) . . ?
F18 C31 C30 111.3(10) . . ?
F18A C31 C30 111.2(19) . . ?
F17A C31 C30 117.6(12) . . ?
F17 C31 C30 110.8(13) . . ?
F16 C31 C30 112.9(8) . . ?
F16A C31 C30 110.8(13) . . ?
F3 C32 F2 107.1(4) . . ?
F3 C32 F1 106.9(5) . . ?
F2 C32 F1 106.7(4) . . ?
F3 C32 C33 112.3(4) . . ?
F2 C32 C33 110.2(4) . . ?
F1 C32 C33 113.3(4) . . ?
O10 C33 C34 127.8(5) . . ?
O10 C33 C32 114.6(4) . . ?
C34 C33 C32 117.5(5) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
O9 C35 C34 127.2(5) . . ?
O9 C35 C36 115.1(5) . . ?
C34 C35 C36 117.6(5) . . ?
F5 C36 F6 109.6(6) . . ?
F5 C36 F4 108.0(6) . . ?
F6 C36 F4 103.0(5) . . ?
F5 C36 C35 111.1(5) . . ?
F6 C36 C35 112.7(5) . . ?
F4 C36 C35 112.0(5) . . ?
F36 C37 F34 107.1(5) . . ?
F36 C37 F35 109.0(6) . . ?
F34 C37 F35 106.4(5) . . ?
F36 C37 C38 110.7(4) . . ?
F34 C37 C38 109.8(5) . . ?
F35 C37 C38 113.5(5) . . ?
O8 C38 C39 128.0(5) . . ?
O8 C38 C37 113.5(4) . . ?
C39 C38 C37 118.5(5) . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
O7 C40 C39 127.9(5) . . ?
O7 C40 C41 113.4(4) . . ?
C39 C40 C41 118.8(5) . . ?
F32 C41 F33 107.7(5) . . ?
F32 C41 F31 107.7(5) . . ?
F33 C41 F31 106.6(5) . . ?
F32 C41 C40 114.1(5) . . ?
F33 C41 C40 110.3(4) . . ?
F31 C41 C40 110.2(5) . . ?
F24A C42 F23A 111.8(12) . . ?
F24 C42 F23 107.9(9) . . ?
F24 C42 F22 105.5(8) . . ?
F23 C42 F22 105.6(8) . . ?
F24A C42 F22A 112.3(12) . . ?
F23A C42 F22A 100.6(11) . . ?
F24A C42 C43 112.8(10) . . ?
F24 C42 C43 113.6(7) . . ?
F23A C42 C43 110.9(8) . . ?
F23 C42 C43 111.8(7) . . ?
F22 C42 C43 112.0(7) . . ?
F22A C42 C43 107.6(8) . . ?
O6 C43 C44 127.5(5) . . ?
O6 C43 C42 114.4(5) . . ?
C44 C43 C42 118.0(5) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
O5 C45 C44 127.3(5) . . ?
O5 C45 C46 115.2(5) . . ?
C44 C45 C46 117.5(5) . . ?
F20 C46 F19 110.5(9) . . ?
F20A C46 F21A 108.3(11) . . ?
F20A C46 F19A 106.6(11) . . ?
F21A C46 F19A 102.2(10) . . ?
F20 C46 F21 107.5(9) . . ?
F19 C46 F21 102.2(8) . . ?
F20 C46 C45 113.6(8) . . ?
F20A C46 C45 115.4(10) . . ?
F19 C46 C45 112.2(6) . . ?
F21A C46 C45 111.7(8) . . ?
F19A C46 C45 111.7(10) . . ?
F21 C46 C45 110.1(7) . . ?
F25 C47 F27 107.7(6) . . ?
F25 C47 F26 108.1(7) . . ?
F27 C47 F26 105.2(5) . . ?
F25 C47 C48 114.4(5) . . ?
F27 C47 C48 111.3(6) . . ?
F26 C47 C48 109.7(5) . . ?
O3 C48 C49 127.9(5) . . ?
O3 C48 C47 113.9(5) . . ?
C49 C48 C47 118.2(5) . . ?
C50 C49 C48 121.6(5) . . ?
C50 C49 H49A 119.2 . . ?
C48 C49 H49A 119.2 . . ?
O4 C50 C49 129.2(5) . . ?
O4 C50 C51 114.5(6) . . ?
C49 C50 C51 116.2(6) . . ?
F28A C51 F29A 111.0(12) . . ?
F28 C51 F30 106.7(10) . . ?
F28 C51 F29 111.3(11) . . ?
F30 C51 F29 99.9(9) . . ?
F28A C51 F30A 107.9(10) . . ?
F29A C51 F30A 99.8(11) . . ?
F28 C51 C50 118.4(11) . . ?
F28A C51 C50 114.4(8) . . ?
F29A C51 C50 114.1(13) . . ?
F30 C51 C50 109.9(8) . . ?
F29 C51 C50 108.9(7) . . ?
F30A C51 C50 108.4(7) . . ?

_refine_diff_density_max         1.294
_refine_diff_density_min         -2.428
_refine_diff_density_rms         0.185

####################################################################### 
# 
# 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_4Ho
_database_code_depnum_ccdc_archive 'CCDC 1875274'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 F18 Ho N6 O8'
_chemical_formula_weight         1175.54

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   11.9256(9)
_cell_length_b                   21.3080(14)
_cell_length_c                   16.6280(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.604(2)
_cell_angle_gamma                90
_cell_volume                     4225.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.0426

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.010
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34858
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9604
_reflns_number_gt                8412
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0287P)²+4.8056P] 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         9604
_refine_ls_number_parameters     677
_refine_ls_number_restraints     802
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.030
_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
Ho01 Ho 0.69326(2) 0.63993(2) 0.74775(2) 0.01529(4) Uani 1 1 d . . . . .
O6 O 0.68620(17) 0.53552(8) 0.79481(11) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.84406(17) 0.71165(8) 0.73603(11) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.83194(16) 0.58607(8) 0.67750(10) 0.0196(4) Uani 1 1 d . . . . .
F16 F 1.08779(17) 0.56154(10) 0.58350(12) 0.0421(5) Uani 1 1 d . . . . .
O1 O 0.50258(17) 0.61866(8) 0.77316(11) 0.0215(4) Uani 1 1 d . . . . .
O7 O 0.65110(18) 0.67312(9) 0.87948(11) 0.0254(4) Uani 1 1 d . . . . .
O5 O 0.84338(18) 0.62284(9) 0.84433(11) 0.0230(4) Uani 1 1 d . . . . .
O8 O 0.59673(17) 0.73621(8) 0.73829(11) 0.0221(4) Uani 1 1 d . . . . .
F7 F 1.0342(2) 0.64367(9) 0.91729(15) 0.0475(6) Uani 1 1 d . . . . .
F9 F 1.05560(17) 0.54606(9) 0.94319(12) 0.0406(5) Uani 1 1 d . . . . .
F5 F 0.6717(2) 0.68903(11) 1.03656(11) 0.0511(6) Uani 1 1 d . . . . .
F13 F 1.0183(2) 0.77036(11) 0.81600(12) 0.0535(6) Uani 1 1 d . . . . .
F14 F 0.9904(2) 0.80947(9) 0.69923(16) 0.0612(7) Uani 1 1 d . . . . .
N6 N 0.6957(2) 0.67808(10) 0.60026(12) 0.0206(5) Uani 1 1 d . . . . .
F17 F 0.92457(19) 0.55215(11) 0.53064(11) 0.0494(6) Uani 1 1 d . . . . .
F18 F 0.9744(2) 0.49380(9) 0.62926(14) 0.0545(6) Uani 1 1 d . . . . .
N3 N 0.59716(19) 0.57033(10) 0.63721(12) 0.0170(4) Uani 1 1 d . . . . .
F8 F 0.9414(2) 0.60068(13) 1.01227(12) 0.0598(7) Uani 1 1 d . . . . .
F15 F 1.12778(19) 0.74910(11) 0.72061(15) 0.0555(6) Uani 1 1 d . . . . .
O2 O 0.3812(2) 0.41808(10) 0.70755(13) 0.0349(5) Uani 1 1 d . . . . .
N1 N 0.44985(19) 0.56561(10) 0.77162(12) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.3931(2) 0.47069(10) 0.74131(13) 0.0217(5) Uani 1 1 d . . . . .
F3 F 0.5062(14) 0.8373(6) 0.6751(6) 0.064(2) Uani 0.857(9) 1 d . U P A 1
N4 N 0.5508(2) 0.46317(10) 0.61340(13) 0.0207(5) Uani 1 1 d . . . . .
F6 F 0.4979(2) 0.67158(14) 1.01665(13) 0.0687(8) Uani 1 1 d . . . . .
C28 C 0.9440(2) 0.70328(12) 0.71712(14) 0.0195(5) Uani 1 1 d . . . . .
F1 F 0.3706(3) 0.8059(2) 0.7425(3) 0.0566(10) Uani 0.857(9) 1 d . U P A 1
C5 C 0.6863(2) 0.63573(12) 0.54057(15) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.6574(2) 0.51983(12) 0.51700(15) 0.0210(5) Uani 1 1 d . . . . .
H3A H 0.692703 0.521447 0.467443 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6476(2) 0.57271(12) 0.56489(14) 0.0180(5) Uani 1 1 d . . . . .
F4 F 0.5572(3) 0.76530(12) 1.03510(13) 0.0782(10) Uani 1 1 d . . . . .
C35 C 0.8833(2) 0.57731(13) 0.87993(15) 0.0217(5) Uani 1 1 d . . . . .
C29 C 0.9926(3) 0.65230(12) 0.67807(15) 0.0226(5) Uani 1 1 d . . . . .
H29A H 1.068369 0.653527 0.665633 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7516(3) 0.49950(12) 0.83213(17) 0.0250(6) Uani 1 1 d . . . . .
N5 N 0.6566(2) 0.40495(11) 0.42729(14) 0.0271(5) Uani 1 1 d . . . . .
C1 C 0.5450(2) 0.51643(12) 0.65418(14) 0.0177(5) Uani 1 1 d . . . . .
C30 C 0.9293(2) 0.59936(12) 0.65728(14) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.6122(2) 0.46421(12) 0.54613(15) 0.0209(5) Uani 1 1 d . . . . .
F11 F 0.7668(4) 0.39502(14) 0.8836(3) 0.0786(17) Uani 0.857(9) 1 d D U P A 1
C15 C 0.4672(2) 0.51705(11) 0.72267(14) 0.0183(5) Uani 1 1 d . . . . .
C27 C 1.0208(3) 0.75889(13) 0.73824(17) 0.0277(6) Uani 1 1 d . . . . .
C9 C 0.7215(3) 0.73717(13) 0.58092(16) 0.0258(6) Uani 1 1 d . . . . .
H9A H 0.727831 0.766774 0.621812 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3080(3) 0.49315(13) 0.80119(16) 0.0233(6) Uani 1 1 d . . . . .
F12 F 0.6079(3) 0.42331(14) 0.8391(4) 0.0812(16) Uani 0.857(9) 1 d D U P A 1
C6 C 0.7026(3) 0.65141(14) 0.46017(16) 0.0272(6) Uani 1 1 d . . . . .
H6A H 0.695227 0.621256 0.420029 0.033 Uiso 1 1 calc R U . . .
C36 C 0.9803(3) 0.59227(14) 0.93833(17) 0.0292(6) Uani 1 1 d . . . . .
C34 C 0.8481(3) 0.51467(14) 0.8748(2) 0.0335(7) Uani 1 1 d . . . . .
H34A H 0.889614 0.483275 0.900056 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2966(3) 0.60802(15) 0.8531(2) 0.0352(7) Uani 1 1 d . . . . .
H21A H 0.244629 0.598803 0.895174 0.053 Uiso 1 1 calc R U . . .
H21B H 0.343406 0.642587 0.869043 0.053 Uiso 1 1 calc R U . . .
H21C H 0.255925 0.618860 0.804914 0.053 Uiso 1 1 calc R U . . .
F2 F 0.4800(6) 0.8766(2) 0.7904(4) 0.082(2) Uani 0.857(9) 1 d . U P A 1
F10 F 0.7388(6) 0.40591(18) 0.7593(2) 0.0881(17) Uani 0.857(9) 1 d D U P A 1
C16 C 0.3688(3) 0.55092(13) 0.83745(15) 0.0229(6) Uani 1 1 d . . . . .
C25 C 0.5485(3) 0.77132(13) 0.78609(17) 0.0259(6) Uani 1 1 d . . . . .
C31 C 0.9808(3) 0.55113(14) 0.59985(17) 0.0271(6) Uani 1 1 d . . . . .
C24 C 0.5447(3) 0.76655(15) 0.86982(18) 0.0350(7) Uani 1 1 d . . . . .
H24A H 0.507276 0.797008 0.899288 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2040(3) 0.50920(17) 0.75175(19) 0.0362(7) Uani 1 1 d . . . . .
H19A H 0.146150 0.523940 0.786755 0.054 Uiso 1 1 calc R U . . .
H19B H 0.221829 0.541372 0.713544 0.054 Uiso 1 1 calc R U . . .
H19C H 0.178290 0.472439 0.723737 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7298(3) 0.71266(14) 0.44127(17) 0.0317(7) Uani 1 1 d . . . . .
H7A H 0.741722 0.724345 0.388150 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5961(3) 0.71690(13) 0.90939(16) 0.0272(6) Uani 1 1 d . . . . .
C8 C 0.7391(3) 0.75611(14) 0.50220(17) 0.0300(7) Uani 1 1 d . . . . .
H8A H 0.757029 0.797626 0.490786 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6243(3) 0.40310(13) 0.50418(16) 0.0243(6) Uani 1 1 d . . . . .
C20 C 0.4411(3) 0.53661(17) 0.91180(17) 0.0369(8) Uani 1 1 d . . . . .
H20A H 0.393574 0.526788 0.956280 0.055 Uiso 1 1 calc R U . . .
H20B H 0.489001 0.501475 0.900851 0.055 Uiso 1 1 calc R U . . .
H20C H 0.486205 0.572594 0.924888 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7169(3) 0.43046(14) 0.8292(2) 0.0381(8) Uani 1 1 d . . . . .
C18 C 0.2835(3) 0.44059(15) 0.86037(19) 0.0374(8) Uani 1 1 d . . . . .
H18A H 0.229329 0.454712 0.898633 0.056 Uiso 1 1 calc R U . . .
H18B H 0.254304 0.404931 0.831752 0.056 Uiso 1 1 calc R U . . .
H18C H 0.351429 0.428964 0.888059 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6640(3) 0.34980(15) 0.39009(19) 0.0341(7) Uani 1 1 d . . . . .
H12A H 0.684841 0.349838 0.336343 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6432(3) 0.29312(16) 0.4254(2) 0.0428(8) Uani 1 1 d . . . . .
H11A H 0.650852 0.256039 0.396503 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5807(3) 0.71156(16) 1.00052(18) 0.0390(8) Uani 1 1 d . . . . .
C13 C 0.6006(4) 0.34825(15) 0.5453(2) 0.0442(9) Uani 1 1 d . . . . .
H13A H 0.578355 0.349187 0.598760 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4793(3) 0.82457(15) 0.7481(2) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.6109(4) 0.29194(17) 0.5044(3) 0.0555(12) Uani 1 1 d . . . . .
H10A H 0.596214 0.254048 0.529979 0.067 Uiso 1 1 calc R U . . .
F12A F 0.8014(14) 0.3915(8) 0.8354(15) 0.050(4) Uani 0.143(9) 1 d D U P A 2
F11A F 0.664(2) 0.4157(8) 0.7658(15) 0.069(7) Uani 0.143(9) 1 d D U P A 2
F10A F 0.651(2) 0.4164(9) 0.8908(16) 0.077(7) Uani 0.143(9) 1 d D U P A 2
F3A F 0.380(2) 0.8308(13) 0.7709(18) 0.063(6) Uani 0.143(9) 1 d . U P A 2
F1A F 0.531(3) 0.8789(13) 0.773(2) 0.058(6) Uani 0.143(9) 1 d . U P A 2
F2A F 0.511(8) 0.828(4) 0.665(3) 0.050(7) Uani 0.143(9) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho01 O4 2.3361(18) . ?
Ho01 O8 2.3569(18) . ?
Ho01 O6 2.3602(18) . ?
Ho01 O7 2.3609(18) . ?
Ho01 O1 2.361(2) . ?
Ho01 O3 2.3696(19) . ?
Ho01 O5 2.4199(19) . ?
Ho01 N6 2.584(2) . ?
Ho01 N3 2.617(2) . ?
O6 C33 1.253(3) . ?
O3 C28 1.248(3) . ?
O4 C30 1.245(3) . ?
F16 C31 1.326(4) . ?
O1 N1 1.294(3) . ?
O7 C23 1.247(3) . ?
O5 C35 1.230(3) . ?
O8 C25 1.238(3) . ?
F7 C36 1.319(4) . ?
F9 C36 1.334(4) . ?
F5 C22 1.324(4) . ?
F13 C27 1.316(3) . ?
F14 C27 1.307(4) . ?
N6 C9 1.336(3) . ?
N6 C5 1.345(3) . ?
F17 C31 1.326(3) . ?
F18 C31 1.318(4) . ?
N3 C1 1.338(3) . ?
N3 C4 1.351(3) . ?
F8 C36 1.331(4) . ?
F15 C27 1.329(4) . ?
O2 N2 1.261(3) . ?
N1 C15 1.334(3) . ?
N1 C16 1.501(3) . ?
N2 C15 1.363(3) . ?
N2 C17 1.507(4) . ?
F3 C26 1.288(11) . ?
N4 C1 1.324(3) . ?
N4 C2 1.344(3) . ?
F6 C22 1.334(5) . ?
C28 C29 1.395(4) . ?
C28 C27 1.536(4) . ?
F1 C26 1.359(5) . ?
C5 C6 1.394(4) . ?
C5 C4 1.478(3) . ?
C3 C4 1.385(3) . ?
C3 C2 1.391(4) . ?
C3 H3A 0.9300 . ?
F4 C22 1.313(4) . ?
C35 C34 1.402(4) . ?
C35 C36 1.536(4) . ?
C29 C30 1.398(4) . ?
C29 H29A 0.9300 . ?
C33 C34 1.384(4) . ?
C33 C32 1.529(4) . ?
N5 C12 1.331(4) . ?
N5 C14 1.340(4) . ?
C1 C15 1.476(4) . ?
C30 C31 1.535(4) . ?
C2 C14 1.485(4) . ?
F11 C32 1.315(4) . ?
C9 C8 1.388(4) . ?
C9 H9A 0.9300 . ?
C17 C19 1.520(4) . ?
C17 C18 1.521(4) . ?
C17 C16 1.548(4) . ?
F12 C32 1.320(5) . ?
C6 C7 1.382(4) . ?
C6 H6A 0.9300 . ?
C34 H34A 0.9300 . ?
C21 C16 1.515(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
F2 C26 1.312(5) . ?
F10 C32 1.303(5) . ?
C16 C20 1.530(4) . ?
C25 C24 1.397(4) . ?
C25 C26 1.535(4) . ?
C24 C23 1.385(4) . ?
C24 H24A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C7 C8 1.376(4) . ?
C7 H7A 0.9300 . ?
C23 C22 1.532(4) . ?
C8 H8A 0.9300 . ?
C14 C13 1.385(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 F11A 1.260(17) . ?
C32 F12A 1.309(15) . ?
C32 F10A 1.328(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C12 C11 1.367(5) . ?
C12 H12A 0.9300 . ?
C11 C10 1.373(5) . ?
C11 H11A 0.9300 . ?
C13 C10 1.385(4) . ?
C13 H13A 0.9300 . ?
C26 F3A 1.26(2) . ?
C26 F1A 1.37(3) . ?
C26 F2A 1.44(6) . ?
C10 H10A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ho01 O8 137.91(6) . . ?
O4 Ho01 O6 74.38(7) . . ?
O8 Ho01 O6 145.44(7) . . ?
O4 Ho01 O7 140.34(7) . . ?
O8 Ho01 O7 72.09(6) . . ?
O6 Ho01 O7 88.06(7) . . ?
O4 Ho01 O1 133.11(6) . . ?
O8 Ho01 O1 73.04(7) . . ?
O6 Ho01 O1 73.86(7) . . ?
O7 Ho01 O1 71.13(7) . . ?
O4 Ho01 O3 74.56(6) . . ?
O8 Ho01 O3 78.68(7) . . ?
O6 Ho01 O3 131.68(7) . . ?
O7 Ho01 O3 93.00(7) . . ?
O1 Ho01 O3 150.65(6) . . ?
O4 Ho01 O5 74.65(6) . . ?
O8 Ho01 O5 122.18(6) . . ?
O6 Ho01 O5 70.54(6) . . ?
O7 Ho01 O5 65.96(7) . . ?
O1 Ho01 O5 124.02(7) . . ?
O3 Ho01 O5 66.09(6) . . ?
O4 Ho01 N6 70.42(7) . . ?
O8 Ho01 N6 70.93(7) . . ?
O6 Ho01 N6 127.73(6) . . ?
O7 Ho01 N6 142.27(7) . . ?
O1 Ho01 N6 104.51(7) . . ?
O3 Ho01 N6 72.72(7) . . ?
O5 Ho01 N6 131.42(7) . . ?
O4 Ho01 N3 71.18(7) . . ?
O8 Ho01 N3 103.68(7) . . ?
O6 Ho01 N3 71.44(6) . . ?
O7 Ho01 N3 136.51(7) . . ?
O1 Ho01 N3 66.51(7) . . ?
O3 Ho01 N3 129.42(6) . . ?
O5 Ho01 N3 134.14(6) . . ?
N6 Ho01 N3 61.37(7) . . ?
C33 O6 Ho01 135.82(19) . . ?
C28 O3 Ho01 130.98(16) . . ?
C30 O4 Ho01 133.68(16) . . ?
N1 O1 Ho01 129.27(16) . . ?
C23 O7 Ho01 135.42(18) . . ?
C35 O5 Ho01 135.91(18) . . ?
C25 O8 Ho01 135.51(18) . . ?
C9 N6 C5 118.2(2) . . ?
C9 N6 Ho01 121.99(17) . . ?
C5 N6 Ho01 119.18(16) . . ?
C1 N3 C4 115.6(2) . . ?
C1 N3 Ho01 122.66(15) . . ?
C4 N3 Ho01 114.08(16) . . ?
O1 N1 C15 127.7(2) . . ?
O1 N1 C16 119.0(2) . . ?
C15 N1 C16 112.9(2) . . ?
O2 N2 C15 127.8(2) . . ?
O2 N2 C17 120.2(2) . . ?
C15 N2 C17 111.3(2) . . ?
C1 N4 C2 116.4(2) . . ?
O3 C28 C29 129.1(3) . . ?
O3 C28 C27 113.6(2) . . ?
C29 C28 C27 117.3(3) . . ?
N6 C5 C6 122.4(2) . . ?
N6 C5 C4 115.6(2) . . ?
C6 C5 C4 121.8(2) . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
N3 C4 C3 121.5(2) . . ?
N3 C4 C5 114.9(2) . . ?
C3 C4 C5 123.6(2) . . ?
O5 C35 C34 127.4(3) . . ?
O5 C35 C36 115.2(2) . . ?
C34 C35 C36 117.4(2) . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
O6 C33 C34 128.3(3) . . ?
O6 C33 C32 114.0(3) . . ?
C34 C33 C32 117.7(3) . . ?
C12 N5 C14 116.0(3) . . ?
N4 C1 N3 126.9(2) . . ?
N4 C1 C15 116.1(2) . . ?
N3 C1 C15 116.9(2) . . ?
O4 C30 C29 128.2(2) . . ?
O4 C30 C31 113.3(2) . . ?
C29 C30 C31 118.4(3) . . ?
N4 C2 C3 121.4(2) . . ?
N4 C2 C14 115.7(2) . . ?
C3 C2 C14 122.9(2) . . ?
N1 C15 N2 108.6(2) . . ?
N1 C15 C1 125.5(2) . . ?
N2 C15 C1 125.6(2) . . ?
F14 C27 F13 109.0(3) . . ?
F14 C27 F15 106.4(3) . . ?
F13 C27 F15 106.1(3) . . ?
F14 C27 C28 111.2(2) . . ?
F13 C27 C28 110.4(2) . . ?
F15 C27 C28 113.6(2) . . ?
N6 C9 C8 122.6(3) . . ?
N6 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
N2 C17 C19 105.4(2) . . ?
N2 C17 C18 109.2(2) . . ?
C19 C17 C18 110.7(3) . . ?
N2 C17 C16 101.2(2) . . ?
C19 C17 C16 114.1(2) . . ?
C18 C17 C16 115.2(2) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
F7 C36 F8 108.0(3) . . ?
F7 C36 F9 107.4(3) . . ?
F8 C36 F9 106.5(2) . . ?
F7 C36 C35 111.8(2) . . ?
F8 C36 C35 110.2(3) . . ?
F9 C36 C35 112.8(2) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C16 C21 109.2(2) . . ?
N1 C16 C20 105.6(2) . . ?
C21 C16 C20 109.8(2) . . ?
N1 C16 C17 100.62(19) . . ?
C21 C16 C17 116.1(3) . . ?
C20 C16 C17 114.4(2) . . ?
O8 C25 C24 128.0(3) . . ?
O8 C25 C26 115.7(3) . . ?
C24 C25 C26 116.2(3) . . ?
F18 C31 F17 107.9(3) . . ?
F18 C31 F16 106.8(3) . . ?
F17 C31 F16 107.3(3) . . ?
F18 C31 C30 111.4(2) . . ?
F17 C31 C30 109.1(2) . . ?
F16 C31 C30 114.1(2) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
O7 C23 C24 127.9(3) . . ?
O7 C23 C22 114.1(3) . . ?
C24 C23 C22 118.0(3) . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
N5 C14 C13 123.9(3) . . ?
N5 C14 C2 116.9(2) . . ?
C13 C14 C2 119.1(3) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F11A C32 F12A 106.3(12) . . ?
F10 C32 F11 106.8(4) . . ?
F10 C32 F12 105.8(4) . . ?
F11 C32 F12 106.7(4) . . ?
F11A C32 F10A 107.4(14) . . ?
F12A C32 F10A 104.8(11) . . ?
F11A C32 C33 113.5(8) . . ?
F10 C32 C33 111.0(3) . . ?
F12A C32 C33 113.6(8) . . ?
F11 C32 C33 114.2(3) . . ?
F12 C32 C33 111.9(3) . . ?
F10A C32 C33 110.7(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C12 C11 124.5(3) . . ?
N5 C12 H12A 117.7 . . ?
C11 C12 H12A 117.7 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
F4 C22 F5 107.2(3) . . ?
F4 C22 F6 107.9(3) . . ?
F5 C22 F6 106.4(3) . . ?
F4 C22 C23 113.4(3) . . ?
F5 C22 C23 111.6(3) . . ?
F6 C22 C23 110.1(3) . . ?
C14 C13 C10 117.9(3) . . ?
C14 C13 H13A 121.0 . . ?
C10 C13 H13A 121.0 . . ?
F3 C26 F2 109.0(7) . . ?
F3 C26 F1 104.1(8) . . ?
F2 C26 F1 106.6(4) . . ?
F3A C26 F1A 104.1(17) . . ?
F3A C26 F2A 123(4) . . ?
F1A C26 F2A 97(4) . . ?
F3A C26 C25 117.3(11) . . ?
F3 C26 C25 113.9(7) . . ?
F2 C26 C25 113.8(4) . . ?
F1 C26 C25 108.6(3) . . ?
F1A C26 C25 105.1(15) . . ?
F2A C26 C25 107(3) . . ?
C11 C10 C13 118.8(3) . . ?
C11 C10 H10A 120.6 . . ?
C13 C10 H10A 120.6 . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_3Dy
_database_code_depnum_ccdc_archive 'CCDC 1875273'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Dy F18 N6 O8'
_chemical_formula_weight         1173.11

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9552(14)
_cell_length_b                   21.316(3)
_cell_length_c                   16.688(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.531(2)
_cell_angle_gamma                90
_cell_volume                     4252.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7508
_cell_measurement_theta_min      2.2674
_cell_measurement_theta_max      25.4446

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.894
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38238
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9745
_reflns_number_gt                7796
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0395P)²+1.5978P] 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         9745
_refine_ls_number_parameters     758
_refine_ls_number_restraints     991
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.007

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
Dy01 Dy 0.30635(2) 0.64025(2) 0.25186(2) 0.01646(6) Uani 1 1 d . . . . .
F7 F -0.0926(7) 0.5615(6) 0.4161(8) 0.0411(18) Uani 0.775(14) 1 d D U P A 1
O8 O 0.1549(2) 0.71214(11) 0.26399(14) 0.0220(5) Uani 1 1 d . . . . .
O5 O 0.3129(2) 0.53525(11) 0.20457(14) 0.0224(5) Uani 1 1 d . . . . .
O4 O 0.3485(2) 0.67404(12) 0.12008(14) 0.0272(6) Uani 1 1 d . . . . .
O6 O 0.1562(2) 0.62321(11) 0.15518(14) 0.0244(6) Uani 1 1 d . . . . .
O7 O 0.1665(2) 0.58638(11) 0.32202(14) 0.0216(5) Uani 1 1 d . . . . .
F1 F -0.0358(2) 0.64373(11) 0.08272(18) 0.0505(7) Uani 1 1 d . . . B 1
F3 F -0.0558(2) 0.54632(12) 0.05669(15) 0.0437(6) Uani 1 1 d . . . C 1
O3 O 0.4029(2) 0.73694(11) 0.26150(14) 0.0239(5) Uani 1 1 d . . . . .
O2 O 0.4969(2) 0.61928(11) 0.22661(15) 0.0231(5) Uani 1 1 d . . . . .
F8 F 0.0716(13) 0.5501(8) 0.4675(10) 0.048(2) Uani 0.775(14) 1 d D U P A 1
F12 F -0.0182(14) 0.7738(6) 0.1856(6) 0.051(2) Uani 0.775(14) 1 d D U P A 1
F9 F 0.0199(10) 0.4943(5) 0.3673(7) 0.051(2) Uani 0.775(14) 1 d D U P A 1
F17 F 0.3264(9) 0.6888(6) -0.0348(11) 0.0485(18) Uani 0.775(14) 1 d D U P A 1
F10 F -0.1314(8) 0.7469(6) 0.2775(8) 0.055(2) Uani 0.775(14) 1 d D U P A 1
F2 F 0.0580(2) 0.60142(16) -0.01204(15) 0.0600(8) Uani 1 1 d . . . D 1
F11 F 0.0055(8) 0.8085(3) 0.3047(4) 0.0499(17) Uani 0.775(14) 1 d D U P A 1
N4 N 0.4017(2) 0.57030(13) 0.36253(16) 0.0191(6) Uani 1 1 d . . . . .
N3 N 0.4487(3) 0.46314(13) 0.38589(17) 0.0224(6) Uani 1 1 d . . . . .
F14 F 0.4915(13) 0.8387(8) 0.3244(7) 0.069(3) Uani 0.775(14) 1 d D U P A 1
N1 N 0.6050(3) 0.47059(14) 0.25804(18) 0.0267(7) Uani 1 1 d . . . . .
N5 N 0.3044(3) 0.67808(13) 0.39943(17) 0.0220(6) Uani 1 1 d . . . . .
F18 F 0.5023(11) 0.6762(5) -0.0166(9) 0.078(3) Uani 0.775(14) 1 d D U P A 1
N2 N 0.5493(2) 0.56541(13) 0.22808(16) 0.0181(6) Uani 1 1 d . . . . .
F15 F 0.6299(5) 0.8049(4) 0.2581(5) 0.0570(16) Uani 0.775(14) 1 d D U P A 1
O1 O 0.6193(3) 0.41859(14) 0.29318(18) 0.0454(8) Uani 1 1 d . . . . .
F4 F 0.2333(7) 0.3954(3) 0.1147(5) 0.079(2) Uani 0.775(14) 1 d D U P A 1
F16 F 0.4343(12) 0.7681(4) -0.0348(8) 0.083(4) Uani 0.775(14) 1 d D U P A 1
N6 N 0.3458(3) 0.40482(16) 0.57182(18) 0.0305(8) Uani 1 1 d . . . . .
C1 C 0.4549(3) 0.51637(16) 0.3453(2) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.3522(3) 0.57237(16) 0.4349(2) 0.0196(7) Uani 1 1 d . . . . .
C3 C 0.3432(3) 0.51940(17) 0.4821(2) 0.0229(8) Uani 1 1 d . . . . .
H3A H 0.308067 0.520888 0.531609 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3881(3) 0.46418(16) 0.4535(2) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.3130(3) 0.63539(16) 0.4589(2) 0.0204(7) Uani 1 1 d . . . . .
C15 C 0.5319(3) 0.51716(16) 0.2765(2) 0.0201(7) Uani 1 1 d . . . . .
C11 C 0.2966(3) 0.65121(18) 0.5394(2) 0.0277(8) Uani 1 1 d . . . . .
H11A H 0.304183 0.621140 0.579479 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1165(3) 0.57757(17) 0.1200(2) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.0550(3) 0.70394(16) 0.2825(2) 0.0217(7) Uani 1 1 d . . . . .
C29 C 0.0064(3) 0.65215(17) 0.3216(2) 0.0236(8) Uani 1 1 d . . . . .
H29A H -0.069371 0.653191 0.333761 0.028 Uiso 1 1 calc R U . . .
F13 F 0.5255(8) 0.8767(4) 0.2092(6) 0.082(3) Uani 0.775(14) 1 d D U P A 1
C17 C 0.6900(3) 0.49254(18) 0.1982(2) 0.0269(8) Uani 1 1 d . . . . .
C14 C 0.2778(3) 0.73737(17) 0.4195(2) 0.0271(8) Uani 1 1 d . . . . .
H14A H 0.270283 0.767044 0.378993 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7033(4) 0.6078(2) 0.1468(3) 0.0384(10) Uani 1 1 d . . . . .
H21A H 0.755014 0.598248 0.104903 0.058 Uiso 1 1 calc R U . . .
H21B H 0.657061 0.642503 0.130818 0.058 Uiso 1 1 calc R U . . .
H21C H 0.743952 0.618570 0.194765 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6303(3) 0.55099(18) 0.1627(2) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.4520(3) 0.77219(17) 0.2135(2) 0.0271(8) Uani 1 1 d . . . . .
C5 C 0.3763(3) 0.40339(18) 0.4950(2) 0.0264(8) Uani 1 1 d . . . . .
F6 F 0.3905(4) 0.4230(3) 0.1620(7) 0.083(2) Uani 0.775(14) 1 d D U P A 1
C18 C 0.7153(4) 0.4407(2) 0.1397(3) 0.0414(11) Uani 1 1 d . . . . .
H18A H 0.769501 0.455049 0.101823 0.062 Uiso 1 1 calc R U . . .
H18B H 0.744591 0.405083 0.168240 0.062 Uiso 1 1 calc R U . . .
H18C H 0.647907 0.428852 0.111867 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2470(3) 0.49951(17) 0.1675(2) 0.0270(8) Uani 1 1 d . . . . .
C28 C 0.0692(3) 0.59947(16) 0.3426(2) 0.0204(7) Uani 1 1 d . . . . .
C31 C -0.0220(4) 0.75917(18) 0.2615(2) 0.0297(8) Uani 1 1 d . . . . .
C23 C 0.4031(3) 0.71776(18) 0.0909(2) 0.0291(8) Uani 1 1 d . . . . .
C12 C 0.2690(4) 0.71248(19) 0.5582(2) 0.0346(10) Uani 1 1 d . . . . .
H12A H 0.255952 0.724007 0.610992 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0202(3) 0.5926(2) 0.0616(2) 0.0322(9) Uani 1 1 d . . . . .
C27 C 0.0189(3) 0.55116(18) 0.3998(2) 0.0282(8) Uani 1 1 d . . . . .
C7 C 0.3379(4) 0.3497(2) 0.6094(3) 0.0373(10) Uani 1 1 d . . . . .
H7A H 0.317838 0.349901 0.663132 0.045 Uiso 1 1 calc R U . . .
F5 F 0.2566(9) 0.4052(3) 0.2395(4) 0.089(2) Uani 0.775(14) 1 d D U P A 1
C13 C 0.2612(3) 0.75603(19) 0.4978(2) 0.0321(9) Uani 1 1 d . . . . .
H13A H 0.244836 0.797673 0.509469 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1517(4) 0.51458(18) 0.1251(3) 0.0339(9) Uani 1 1 d . . . . .
H34A H 0.110458 0.483219 0.099832 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4553(4) 0.7674(2) 0.1304(2) 0.0369(10) Uani 1 1 d . . . . .
H24A H 0.492794 0.797667 0.100854 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3577(4) 0.2926(2) 0.5735(3) 0.0458(12) Uani 1 1 d . . . . .
H8A H 0.349800 0.255491 0.602185 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5576(4) 0.5369(2) 0.0884(2) 0.0433(11) Uani 1 1 d . . . . .
H20A H 0.604847 0.527190 0.043870 0.065 Uiso 1 1 calc R U . . .
H20B H 0.509803 0.501763 0.099225 0.065 Uiso 1 1 calc R U . . .
H20C H 0.512646 0.572932 0.075640 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2818(4) 0.42999(19) 0.1702(3) 0.0417(10) Uani 1 1 d . . . . .
C19 C 0.7943(4) 0.5086(2) 0.2484(3) 0.0425(11) Uani 1 1 d . . . . .
H19A H 0.852487 0.523080 0.213703 0.064 Uiso 1 1 calc R U . . .
H19B H 0.776306 0.540917 0.286187 0.064 Uiso 1 1 calc R U . . .
H19C H 0.819267 0.471865 0.276562 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5218(4) 0.8247(2) 0.2524(3) 0.0408(10) Uani 1 1 d . . . . .
C22 C 0.4191(4) 0.7124(2) -0.0003(2) 0.0414(10) Uani 1 1 d . . . . .
C6 C 0.3980(5) 0.3477(2) 0.4539(3) 0.0483(13) Uani 1 1 d . . . . .
H6A H 0.417951 0.348409 0.400162 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3892(5) 0.2916(2) 0.4949(3) 0.0609(16) Uani 1 1 d . . . . .
H9A H 0.404506 0.253789 0.469489 0.073 Uiso 1 1 calc R U . . .
F4A F 0.322(3) 0.4128(11) 0.2377(12) 0.079(6) Uani 0.225(14) 1 d D U P A 2
F6A F 0.1983(15) 0.3916(9) 0.1540(15) 0.062(5) Uani 0.225(14) 1 d D U P A 2
F5A F 0.357(2) 0.4194(9) 0.1160(16) 0.078(7) Uani 0.225(14) 1 d D U P A 2
F11A F -0.027(4) 0.759(2) 0.1797(18) 0.045(7) Uani 0.225(14) 1 d D U P A 2
F10A F 0.024(3) 0.8161(12) 0.2754(17) 0.058(6) Uani 0.225(14) 1 d D U P A 2
F12A F -0.119(3) 0.760(2) 0.287(2) 0.049(6) Uani 0.225(14) 1 d D U P A 2
F14A F 0.6238(18) 0.8266(14) 0.2365(18) 0.070(6) Uani 0.225(14) 1 d D U P A 2
F15A F 0.477(2) 0.8790(11) 0.2240(19) 0.063(6) Uani 0.225(14) 1 d D U P A 2
F13A F 0.506(4) 0.829(2) 0.331(2) 0.039(4) Uani 0.225(14) 1 d D U P A 2
F9A F 0.083(5) 0.561(3) 0.472(3) 0.049(8) Uani 0.225(14) 1 d D U P A 2
F7A F 0.047(3) 0.4943(16) 0.384(2) 0.044(6) Uani 0.225(14) 1 d D U P A 2
F8A F -0.074(3) 0.562(2) 0.413(3) 0.050(7) Uani 0.225(14) 1 d D U P A 2
F17A F 0.466(3) 0.7615(11) -0.033(2) 0.048(6) Uani 0.225(14) 1 d D U P A 2
F18A F 0.338(3) 0.695(2) -0.043(4) 0.063(9) Uani 0.225(14) 1 d D U P A 2
F16A F 0.502(4) 0.6651(12) -0.017(3) 0.043(5) Uani 0.225(14) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 O7 2.350(2) . ?
Dy01 O2 2.363(3) . ?
Dy01 O3 2.367(2) . ?
Dy01 O4 2.373(2) . ?
Dy01 O5 2.375(2) . ?
Dy01 O8 2.382(2) . ?
Dy01 O6 2.430(2) . ?
Dy01 N5 2.592(3) . ?
Dy01 N4 2.626(3) . ?
F7 C27 1.380(9) . ?
O8 C30 1.248(4) . ?
O5 C33 1.255(4) . ?
O4 C23 1.240(4) . ?
O6 C35 1.229(4) . ?
O7 C28 1.247(4) . ?
F1 C36 1.328(5) . ?
F3 C36 1.344(5) . ?
O3 C25 1.248(4) . ?
O2 N2 1.308(4) . ?
F8 C27 1.288(13) . ?
F12 C31 1.305(12) . ?
F9 C27 1.328(10) . ?
F17 C22 1.342(12) . ?
F10 C31 1.362(9) . ?
F2 C36 1.327(5) . ?
F11 C31 1.316(8) . ?
N4 C1 1.346(4) . ?
N4 C2 1.351(4) . ?
N3 C1 1.324(4) . ?
N3 C4 1.347(5) . ?
F14 C26 1.292(11) . ?
N1 O1 1.265(4) . ?
N1 C15 1.360(4) . ?
N1 C17 1.506(5) . ?
N5 C14 1.347(4) . ?
N5 C10 1.350(4) . ?
F18 C22 1.290(12) . ?
N2 C15 1.326(4) . ?
N2 C16 1.498(4) . ?
F15 C26 1.362(8) . ?
F4 C32 1.315(6) . ?
F16 C22 1.331(10) . ?
N6 C7 1.335(5) . ?
N6 C5 1.336(5) . ?
C1 C15 1.477(5) . ?
C2 C3 1.382(5) . ?
C2 C10 1.479(5) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.477(5) . ?
C10 C11 1.400(5) . ?
C11 C12 1.383(5) . ?
C11 H11A 0.9300 . ?
C35 C34 1.410(5) . ?
C35 C36 1.535(5) . ?
C30 C29 1.411(5) . ?
C30 C31 1.534(5) . ?
C29 C28 1.394(5) . ?
C29 H29A 0.9300 . ?
F13 C26 1.322(8) . ?
C17 C18 1.507(5) . ?
C17 C19 1.534(6) . ?
C17 C16 1.550(5) . ?
C14 C13 1.381(5) . ?
C14 H14A 0.9300 . ?
C21 C16 1.517(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 C20 1.538(6) . ?
C25 C24 1.393(5) . ?
C25 C26 1.537(6) . ?
C5 C6 1.396(6) . ?
F6 C32 1.316(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C33 C34 1.373(6) . ?
C33 C32 1.540(5) . ?
C28 C27 1.531(5) . ?
C31 F12A 1.24(3) . ?
C31 F10A 1.35(2) . ?
C31 F11A 1.36(3) . ?
C23 C24 1.390(6) . ?
C23 C22 1.540(5) . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9300 . ?
C27 F7A 1.29(3) . ?
C27 F8A 1.16(3) . ?
C27 F9A 1.44(4) . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9300 . ?
F5 C32 1.309(7) . ?
C13 H13A 0.9300 . ?
C34 H34A 0.9300 . ?
C24 H24A 0.9300 . ?
C8 C9 1.369(7) . ?
C8 H8A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 F4A 1.273(18) . ?
C32 F5A 1.303(16) . ?
C32 F6A 1.317(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 F14A 1.25(2) . ?
C26 F13A 1.32(3) . ?
C26 F15A 1.36(2) . ?
C22 F18A 1.26(4) . ?
C22 F17A 1.31(3) . ?
C22 F16A 1.44(3) . ?
C6 C9 1.383(6) . ?
C6 H6A 0.9300 . ?
C9 H9A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy01 O2 133.47(8) . . ?
O7 Dy01 O3 137.78(8) . . ?
O2 Dy01 O3 72.93(8) . . ?
O7 Dy01 O4 140.22(9) . . ?
O2 Dy01 O4 71.26(9) . . ?
O3 Dy01 O4 72.00(8) . . ?
O7 Dy01 O5 74.38(8) . . ?
O2 Dy01 O5 74.20(8) . . ?
O3 Dy01 O5 145.66(9) . . ?
O4 Dy01 O5 88.29(8) . . ?
O7 Dy01 O8 74.16(8) . . ?
O2 Dy01 O8 150.65(8) . . ?
O3 Dy01 O8 78.74(8) . . ?
O4 Dy01 O8 92.96(9) . . ?
O5 Dy01 O8 131.44(8) . . ?
O7 Dy01 O6 74.52(8) . . ?
O2 Dy01 O6 124.10(9) . . ?
O3 Dy01 O6 122.15(8) . . ?
O4 Dy01 O6 65.91(9) . . ?
O5 Dy01 O6 70.41(8) . . ?
O8 Dy01 O6 66.12(8) . . ?
O7 Dy01 N5 70.49(9) . . ?
O2 Dy01 N5 104.20(9) . . ?
O3 Dy01 N5 70.92(9) . . ?
O4 Dy01 N5 142.20(9) . . ?
O5 Dy01 N5 127.56(9) . . ?
O8 Dy01 N5 72.89(9) . . ?
O6 Dy01 N5 131.65(9) . . ?
O7 Dy01 N4 71.24(9) . . ?
O2 Dy01 N4 66.74(8) . . ?
O3 Dy01 N4 103.79(9) . . ?
O4 Dy01 N4 136.86(9) . . ?
O5 Dy01 N4 71.53(8) . . ?
O8 Dy01 N4 129.12(8) . . ?
O6 Dy01 N4 134.06(8) . . ?
N5 Dy01 N4 61.05(9) . . ?
C30 O8 Dy01 131.3(2) . . ?
C33 O5 Dy01 135.5(2) . . ?
C23 O4 Dy01 135.2(2) . . ?
C35 O6 Dy01 135.7(2) . . ?
C28 O7 Dy01 134.2(2) . . ?
C25 O3 Dy01 135.4(2) . . ?
N2 O2 Dy01 128.7(2) . . ?
C1 N4 C2 115.5(3) . . ?
C1 N4 Dy01 122.5(2) . . ?
C2 N4 Dy01 114.8(2) . . ?
C1 N3 C4 116.6(3) . . ?
O1 N1 C15 128.3(3) . . ?
O1 N1 C17 119.3(3) . . ?
C15 N1 C17 111.3(3) . . ?
C14 N5 C10 117.8(3) . . ?
C14 N5 Dy01 122.2(2) . . ?
C10 N5 Dy01 119.2(2) . . ?
O2 N2 C15 127.9(3) . . ?
O2 N2 C16 118.6(3) . . ?
C15 N2 C16 113.0(3) . . ?
C7 N6 C5 116.9(4) . . ?
N3 C1 N4 126.4(3) . . ?
N3 C1 C15 116.4(3) . . ?
N4 C1 C15 117.1(3) . . ?
N4 C2 C3 121.4(3) . . ?
N4 C2 C10 114.5(3) . . ?
C3 C2 C10 124.1(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
N3 C4 C3 121.2(3) . . ?
N3 C4 C5 115.7(3) . . ?
C3 C4 C5 123.1(3) . . ?
N5 C10 C11 122.2(3) . . ?
N5 C10 C2 115.8(3) . . ?
C11 C10 C2 121.8(3) . . ?
N2 C15 N1 108.8(3) . . ?
N2 C15 C1 125.8(3) . . ?
N1 C15 C1 125.0(3) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
O6 C35 C34 127.7(3) . . ?
O6 C35 C36 114.9(3) . . ?
C34 C35 C36 117.4(3) . . ?
O8 C30 C29 128.6(3) . . ?
O8 C30 C31 114.2(3) . . ?
C29 C30 C31 117.2(3) . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
N1 C17 C18 110.0(3) . . ?
N1 C17 C19 104.9(3) . . ?
C18 C17 C19 110.5(4) . . ?
N1 C17 C16 101.1(3) . . ?
C18 C17 C16 115.9(3) . . ?
C19 C17 C16 113.4(3) . . ?
N5 C14 C13 122.8(4) . . ?
N5 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C16 C21 109.9(3) . . ?
N2 C16 C20 105.2(3) . . ?
C21 C16 C20 109.7(3) . . ?
N2 C16 C17 100.6(3) . . ?
C21 C16 C17 116.4(3) . . ?
C20 C16 C17 113.9(3) . . ?
O3 C25 C24 127.7(4) . . ?
O3 C25 C26 115.1(3) . . ?
C24 C25 C26 117.0(4) . . ?
N6 C5 C6 123.0(4) . . ?
N6 C5 C4 117.3(3) . . ?
C6 C5 C4 119.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C33 C34 128.7(3) . . ?
O5 C33 C32 113.7(3) . . ?
C34 C33 C32 117.6(3) . . ?
O7 C28 C29 127.8(3) . . ?
O7 C28 C27 113.2(3) . . ?
C29 C28 C27 118.9(3) . . ?
F12 C31 F11 109.3(6) . . ?
F12A C31 F10A 108(2) . . ?
F12A C31 F11A 108(2) . . ?
F10A C31 F11A 101.0(18) . . ?
F12 C31 F10 106.2(8) . . ?
F11 C31 F10 106.3(7) . . ?
F12A C31 C30 119(2) . . ?
F12 C31 C30 112.3(8) . . ?
F11 C31 C30 110.0(5) . . ?
F10A C31 C30 114.1(13) . . ?
F11A C31 C30 104(2) . . ?
F10 C31 C30 112.5(7) . . ?
O4 C23 C24 128.4(4) . . ?
O4 C23 C22 113.8(4) . . ?
C24 C23 C22 117.7(4) . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
F2 C36 F1 107.9(4) . . ?
F2 C36 F3 106.4(3) . . ?
F1 C36 F3 106.0(3) . . ?
F2 C36 C35 111.0(3) . . ?
F1 C36 C35 112.4(3) . . ?
F3 C36 C35 112.9(3) . . ?
F7A C27 F8A 119(3) . . ?
F8 C27 F9 109.6(9) . . ?
F8 C27 F7 107.2(8) . . ?
F9 C27 F7 103.8(7) . . ?
F7A C27 F9A 100(2) . . ?
F8A C27 F9A 108(3) . . ?
F7A C27 C28 113.4(16) . . ?
F8A C27 C28 112(2) . . ?
F8 C27 C28 111.5(9) . . ?
F9 C27 C28 110.8(6) . . ?
F7 C27 C28 113.6(6) . . ?
F9A C27 C28 102(3) . . ?
N6 C7 C8 124.0(4) . . ?
N6 C7 H7A 118.0 . . ?
C8 C7 H7A 118.0 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F4A C32 F5A 107.8(13) . . ?
F4A C32 F6A 106.3(13) . . ?
F5A C32 F6A 106.1(11) . . ?
F5 C32 F6 106.4(5) . . ?
F5 C32 F4 107.0(5) . . ?
F6 C32 F4 107.0(5) . . ?
F4A C32 C33 113.7(10) . . ?
F5A C32 C33 109.6(9) . . ?
F6A C32 C33 112.8(10) . . ?
F5 C32 C33 110.5(5) . . ?
F6 C32 C33 111.9(4) . . ?
F4 C32 C33 113.7(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F14 C26 F13 109.0(8) . . ?
F14A C26 F13A 111(2) . . ?
F14A C26 F15A 106.5(13) . . ?
F13A C26 F15A 103.1(18) . . ?
F14 C26 F15 106.3(8) . . ?
F13 C26 F15 105.2(5) . . ?
F14A C26 C25 117.4(13) . . ?
F14 C26 C25 113.8(9) . . ?
F13 C26 C25 113.6(5) . . ?
F13A C26 C25 113(2) . . ?
F15A C26 C25 105.1(13) . . ?
F15 C26 C25 108.3(5) . . ?
F18A C22 F17A 109(3) . . ?
F18 C22 F16 109.5(8) . . ?
F18 C22 F17 108.7(8) . . ?
F16 C22 F17 105.3(8) . . ?
F18A C22 F16A 102(2) . . ?
F17A C22 F16A 100(2) . . ?
F18A C22 C23 119(3) . . ?
F18 C22 C23 110.8(7) . . ?
F17A C22 C23 114.1(16) . . ?
F16 C22 C23 112.3(6) . . ?
F17 C22 C23 110.0(9) . . ?
F16A C22 C23 109.4(16) . . ?
C9 C6 C5 118.4(4) . . ?
C9 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
C8 C9 C6 118.9(5) . . ?
C8 C9 H9A 120.5 . . ?
C6 C9 H9A 120.5 . . ?

_refine_diff_density_max         1.388
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_10Ho
_database_code_depnum_ccdc_archive 'CCDC 1875280'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H29 F36 Ho2 N6 O15'
_chemical_formula_weight         1979.66

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   10.8396(16)
_cell_length_b                   15.847(2)
_cell_length_c                   39.725(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.776(3)
_cell_angle_gamma                90
_cell_volume                     6820.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.322
_cell_measurement_theta_max      27.473

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_F_000             3820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.467
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51263
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             15292
_reflns_number_gt                13967
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0549P)²+61.3976P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0067(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15292
_refine_ls_number_parameters     1298
_refine_ls_number_restraints     1782
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.007
_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
Ho01 Ho 0.42438(3) 0.54972(2) 0.61249(2) 0.02008(11) Uani 1 1 d . . . . .
Ho02 Ho 0.52995(3) 0.10511(2) 0.64643(2) 0.02186(11) Uani 1 1 d . . . . .
O1 O 0.6042(5) 0.4691(3) 0.59952(13) 0.0249(10) Uani 1 1 d . . . . .
O2 O 0.5708(5) 0.1784(3) 0.59498(12) 0.0266(10) Uani 1 1 d . . . . .
O3 O 0.4371(6) 0.0307(4) 0.60140(14) 0.0369(12) Uani 1 1 d . . . . .
O4 O 0.6852(6) 0.0319(4) 0.61959(15) 0.0362(12) Uani 1 1 d . . . . .
O5 O 0.4739(5) -0.0176(3) 0.67346(14) 0.0304(11) Uani 1 1 d . . . . .
O6 O 0.6935(5) 0.0676(4) 0.68575(14) 0.0309(11) Uani 1 1 d . . . . .
O7 O 0.6605(5) 0.2216(3) 0.65967(12) 0.0248(10) Uani 1 1 d . . . . .
O8 O 0.4758(5) 0.1550(3) 0.70077(12) 0.0263(10) Uani 1 1 d . . . . .
O9 O 0.3555(5) 0.4320(3) 0.57975(12) 0.0259(10) Uani 1 1 d . . . . .
O10 O 0.2793(5) 0.5962(3) 0.56887(13) 0.0294(11) Uani 1 1 d . . . . .
O11 O 0.5327(5) 0.6205(3) 0.57095(13) 0.0264(10) Uani 1 1 d . . . . .
O12 O 0.5838(5) 0.6258(3) 0.63892(13) 0.0272(10) Uani 1 1 d . . . . .
O13 O 0.3327(5) 0.6784(3) 0.62640(13) 0.0269(10) Uani 1 1 d . . . . .
O14 O 0.2265(5) 0.5147(3) 0.63018(13) 0.0261(10) Uani 1 1 d . . . . .
F1 F 0.326(4) 0.270(3) 0.5586(14) 0.045(7) Uani 0.374(18) 1 d D U P A 1
F1A F 0.135(3) 0.309(2) 0.5368(7) 0.040(4) Uani 0.626(18) 1 d D U P A 2
F2 F 0.187(5) 0.293(4) 0.5937(10) 0.040(6) Uani 0.374(18) 1 d D U P A 1
F2A F 0.320(2) 0.2798(17) 0.5531(8) 0.037(4) Uani 0.626(18) 1 d D U P A 2
F3 F 0.143(5) 0.298(4) 0.5412(12) 0.041(7) Uani 0.374(18) 1 d D U P A 1
F3A F 0.181(3) 0.298(3) 0.5895(6) 0.046(5) Uani 0.626(18) 1 d D U P A 2
F4 F 0.001(4) 0.580(2) 0.5225(8) 0.063(7) Uani 0.374(18) 1 d D U P A 1
F4A F 0.131(2) 0.6934(12) 0.5315(6) 0.082(6) Uani 0.626(18) 1 d D U P A 2
F5 F 0.137(3) 0.674(2) 0.5192(8) 0.067(7) Uani 0.374(18) 1 d D U P A 1
F5A F 0.0091(19) 0.6321(11) 0.5637(4) 0.066(5) Uani 0.626(18) 1 d D U P A 2
F6 F 0.033(3) 0.6653(18) 0.5629(6) 0.066(7) Uani 0.374(18) 1 d D U P A 1
F6A F 0.029(2) 0.5882(16) 0.5140(4) 0.064(5) Uani 0.626(18) 1 d D U P A 2
F7 F -0.016(3) 0.4610(19) 0.6285(6) 0.073(7) Uani 0.374(18) 1 d D U P A 1
F7A F 0.034(2) 0.4792(17) 0.6806(4) 0.077(5) Uani 0.626(18) 1 d D U P A 2
F8 F 0.061(3) 0.461(2) 0.6777(7) 0.054(6) Uani 0.374(18) 1 d D U P A 1
F8A F -0.0803(12) 0.5374(10) 0.6437(6) 0.090(5) Uani 0.626(18) 1 d D U P A 2
F9 F -0.0660(19) 0.5556(14) 0.6626(6) 0.058(5) Uani 0.374(18) 1 d D U P A 1
F9A F 0.0211(15) 0.4303(9) 0.6313(4) 0.061(4) Uani 0.626(18) 1 d D U P A 2
F10 F 0.124(3) 0.819(2) 0.6102(8) 0.072(6) Uani 0.374(18) 1 d D U P A 1
F10A F 0.2883(16) 0.8405(12) 0.6237(4) 0.052(3) Uani 0.626(18) 1 d D U P A 2
F11 F 0.145(3) 0.809(3) 0.6632(7) 0.052(6) Uani 0.374(18) 1 d D U P A 1
F11A F 0.117(2) 0.8017(12) 0.6021(5) 0.083(5) Uani 0.626(18) 1 d D U P A 2
F12 F 0.299(2) 0.837(2) 0.6344(6) 0.044(5) Uani 0.374(18) 1 d D U P A 1
F12A F 0.134(2) 0.8247(16) 0.6549(5) 0.061(5) Uani 0.626(18) 1 d D U P A 2
F13 F 0.567(3) 0.736(3) 0.5211(12) 0.044(6) Uani 0.374(18) 1 d D U P A 1
F13A F 0.5939(19) 0.7439(19) 0.5201(9) 0.056(5) Uani 0.626(18) 1 d D U P A 2
F14 F 0.758(3) 0.742(3) 0.5332(15) 0.054(8) Uani 0.374(18) 1 d D U P A 1
F14A F 0.7815(17) 0.7233(16) 0.5344(8) 0.047(4) Uani 0.626(18) 1 d D U P A 2
F15 F 0.680(5) 0.629(3) 0.5129(17) 0.054(8) Uani 0.374(18) 1 d D U P A 1
F15A F 0.672(3) 0.6212(16) 0.5158(10) 0.050(5) Uani 0.626(18) 1 d D U P A 2
F16 F 0.724(2) 0.6934(17) 0.6864(5) 0.066(6) Uani 0.374(18) 1 d D U P A 1
F16A F 0.7669(15) 0.6562(10) 0.6843(3) 0.068(4) Uani 0.626(18) 1 d D U P A 2
F17 F 0.8481(4) 0.7452(4) 0.65165(13) 0.0498(14) Uani 1 1 d D . . . .
F18 F 0.6792(19) 0.8054(15) 0.6607(7) 0.066(6) Uani 0.374(18) 1 d D U P A 1
F18A F 0.6755(11) 0.7712(10) 0.6737(5) 0.070(4) Uani 0.626(18) 1 d D U P A 2
F19 F 0.825(7) -0.103(3) 0.5649(13) 0.096(10) Uani 0.374(18) 1 d . . P A 1
F19A F 0.906(3) 0.019(2) 0.5887(8) 0.074(6) Uani 0.626(18) 1 d . . P A 2
F20 F 0.877(4) -0.078(3) 0.6125(13) 0.068(6) Uani 0.374(18) 1 d . . P A 1
F20A F 0.832(4) -0.081(2) 0.5575(8) 0.142(13) Uani 0.626(18) 1 d . . P A 2
F21A F 0.857(3) -0.098(2) 0.6126(11) 0.125(11) Uani 0.626(18) 1 d . . P A 2
F21 F 0.887(5) 0.023(3) 0.5772(14) 0.092(13) Uani 0.374(18) 1 d . . P A 1
F22 F 0.4018(14) -0.0990(11) 0.5335(4) 0.181(5) Uani 1 1 d . U . B 1
F23 F 0.3682(12) 0.0222(11) 0.5280(3) 0.166(5) Uani 1 1 d . . . B 1
F24 F 0.2663(9) -0.0412(8) 0.5629(2) 0.120(4) Uani 1 1 d . . . B 1
F25 F 0.868(3) 0.323(2) 0.7101(5) 0.081(7) Uani 0.374(18) 1 d D U P A 1
F25A F 0.7530(12) 0.3886(8) 0.6619(4) 0.068(4) Uani 0.626(18) 1 d D U P A 2
F26 F 0.863(3) 0.3127(18) 0.6573(5) 0.061(6) Uani 0.374(18) 1 d D U P A 1
F26A F 0.8270(18) 0.3589(12) 0.7105(3) 0.081(5) Uani 0.626(18) 1 d D U P A 2
F27 F 0.752(2) 0.4018(13) 0.6810(9) 0.082(7) Uani 0.374(18) 1 d D U P A 1
F27A F 0.8811(16) 0.2909(11) 0.6678(5) 0.068(5) Uani 0.626(18) 1 d D U P A 2
F28 F 0.352(5) 0.250(4) 0.7471(17) 0.047(7) Uani 0.374(18) 1 d . U P A 1
F28A F 0.459(3) 0.1398(19) 0.7707(9) 0.063(6) Uani 0.626(18) 1 d . U P A 2
F29 F 0.519(5) 0.244(3) 0.7804(11) 0.056(7) Uani 0.374(18) 1 d . U P A 1
F29A F 0.342(3) 0.237(3) 0.7524(10) 0.048(4) Uani 0.626(18) 1 d . U P A 2
F30 F 0.431(4) 0.131(3) 0.7663(14) 0.046(6) Uani 0.374(18) 1 d . U P A 1
F30A F 0.514(3) 0.2689(14) 0.7759(6) 0.060(6) Uani 0.626(18) 1 d . U P A 2
F31 F 0.791(3) 0.033(2) 0.7651(6) 0.083(7) Uani 0.374(18) 1 d D U P A 1
F31A F 0.9113(18) -0.0133(12) 0.7145(5) 0.076(4) Uani 0.626(18) 1 d D U P A 2
F32 F 0.870(7) 0.106(2) 0.7271(14) 0.079(9) Uani 0.374(18) 1 d D U P A 1
F32A F 0.8190(15) -0.0097(12) 0.7609(4) 0.081(5) Uani 0.626(18) 1 d D U P A 2
F33 F 0.892(3) -0.026(2) 0.7273(9) 0.093(8) Uani 0.374(18) 1 d D U P A 1
F33A F 0.859(5) 0.1040(11) 0.7353(9) 0.076(5) Uani 0.626(18) 1 d D U P A 2
F34A F 0.299(2) -0.0925(16) 0.7102(6) 0.042(4) Uani 0.626(18) 1 d D U P A 2
F34 F 0.298(4) -0.093(3) 0.7081(10) 0.050(8) Uani 0.374(18) 1 d D U P A 1
F35A F 0.434(2) -0.1521(14) 0.7415(4) 0.076(6) Uani 0.626(18) 1 d D U P A 2
F35 F 0.434(4) -0.187(2) 0.7007(7) 0.060(7) Uani 0.374(18) 1 d D U P A 1
F36A F 0.415(2) -0.1856(12) 0.6893(4) 0.050(4) Uani 0.626(18) 1 d D U P A 2
F36 F 0.424(3) -0.1264(19) 0.7479(6) 0.042(5) Uani 0.374(18) 1 d D U P A 1
N1 N 0.6167(5) 0.3916(3) 0.59133(14) 0.0210(11) Uani 1 1 d . . . . .
N2 N 0.5989(5) 0.2548(4) 0.58873(14) 0.0218(11) Uani 1 1 d . . . . .
N3 N 0.4124(5) 0.2543(4) 0.63783(15) 0.0236(11) Uani 1 1 d . . . . .
N4 N 0.4466(5) 0.4009(3) 0.64577(14) 0.0211(11) Uani 1 1 d . . . C 1
N5 N 0.2944(6) 0.1087(4) 0.65133(16) 0.0267(12) Uani 1 1 d . . . . .
N6 N 0.4094(5) 0.5469(3) 0.67771(14) 0.0208(10) Uani 1 1 d . . . . .
C1 C 0.4671(6) 0.3268(4) 0.63072(16) 0.0187(12) Uani 1 1 d . . . . .
C2 C 0.3681(6) 0.4002(4) 0.67109(16) 0.0206(12) Uani 1 1 d . . . . .
C3 C 0.2938(6) 0.3304(4) 0.67722(17) 0.0221(13) Uani 1 1 d . . . . .
H3 H 0.231573 0.332414 0.692796 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3170(6) 0.2579(4) 0.65906(17) 0.0202(12) Uani 1 1 d . . . . .
C5 C 0.2385(7) 0.1817(4) 0.65982(18) 0.0247(13) Uani 1 1 d . . . . .
C6 C 0.1130(7) 0.1876(5) 0.6657(2) 0.0365(18) Uani 1 1 d . . . . .
H6 H 0.077875 0.238977 0.671512 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0413(8) 0.1151(6) 0.6629(3) 0.043(2) Uani 1 1 d . . . . .
H7 H -0.042782 0.116599 0.666805 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0981(8) 0.0406(5) 0.6540(3) 0.0400(19) Uani 1 1 d . . . . .
H8 H 0.051985 -0.008582 0.651427 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2233(7) 0.0394(5) 0.6488(2) 0.0310(15) Uani 1 1 d . . . . .
H9 H 0.260185 -0.011627 0.643440 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3672(6) 0.4768(4) 0.69233(17) 0.0221(12) Uani 1 1 d . . . . .
C11 C 0.3306(7) 0.4744(5) 0.72538(18) 0.0287(15) Uani 1 1 d . . . . .
H11 H 0.301897 0.424545 0.734673 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3376(8) 0.5479(5) 0.74445(19) 0.0313(15) Uani 1 1 d . . . . .
H12 H 0.312975 0.548455 0.766668 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3822(7) 0.6205(5) 0.72954(18) 0.0279(14) Uani 1 1 d . . . . .
H13 H 0.388108 0.670791 0.741580 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4175(6) 0.6167(4) 0.69655(18) 0.0240(13) Uani 1 1 d . . . . .
H14 H 0.448595 0.665393 0.686849 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5594(6) 0.3241(4) 0.60442(16) 0.0199(12) Uani 1 1 d . . . . .
C16 C 0.6865(7) 0.3705(5) 0.55994(18) 0.0260(13) Uani 1 1 d . . . . .
C17 C 0.6986(7) 0.2729(5) 0.56415(18) 0.0279(14) Uani 1 1 d . . . . .
C18 C 0.8204(8) 0.2450(6) 0.5817(2) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.887519 0.255249 0.567014 0.065 Uiso 1 1 calc R U . . .
H18B H 0.833152 0.276546 0.602125 0.065 Uiso 1 1 calc R U . . .
H18C H 0.816416 0.185932 0.586824 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6722(10) 0.2215(6) 0.5323(2) 0.043(2) Uani 1 1 d . . . . .
H19A H 0.734954 0.232325 0.516374 0.064 Uiso 1 1 calc R U . . .
H19B H 0.671692 0.162528 0.537848 0.064 Uiso 1 1 calc R U . . .
H19C H 0.593122 0.237282 0.522731 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8073(8) 0.4197(6) 0.5604(2) 0.0403(19) Uani 1 1 d . . . . .
H20A H 0.858739 0.401592 0.579100 0.060 Uiso 1 1 calc R U . . .
H20B H 0.849058 0.409714 0.539777 0.060 Uiso 1 1 calc R U . . .
H20C H 0.790244 0.478900 0.562481 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6031(8) 0.3977(5) 0.53059(18) 0.0332(16) Uani 1 1 d . . . . .
H21A H 0.642674 0.385804 0.509824 0.050 Uiso 1 1 calc R U . . .
H21B H 0.526527 0.367379 0.531200 0.050 Uiso 1 1 calc R U . . .
H21C H 0.587294 0.457150 0.532141 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3741(15) -0.0329(12) 0.5513(3) 0.090(4) Uani 1 1 d . . . B 1
C23 C 0.4759(10) -0.0094(7) 0.5775(2) 0.051(2) Uani 1 1 d . . . . .
C24 C 0.5953(11) -0.0350(8) 0.5716(3) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.611558 -0.067055 0.552637 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6917(10) -0.0127(6) 0.5941(2) 0.0435(18) Uani 1 1 d . . . . .
C26 C 0.8221(12) -0.0438(8) 0.5871(4) 0.068(3) Uani 1 1 d . . . . .
C27 C 0.4126(8) -0.1186(5) 0.7124(2) 0.0372(16) Uani 1 1 d . . . . .
C28 C 0.5041(8) -0.0507(5) 0.7007(2) 0.0323(15) Uani 1 1 d . . . . .
C29 C 0.6084(8) -0.0353(6) 0.7211(2) 0.0411(19) Uani 1 1 d . . . . .
H29 H 0.619216 -0.063462 0.741468 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6974(7) 0.0232(5) 0.7107(2) 0.0341(16) Uani 1 1 d . . . . .
C31 C 0.8180(9) 0.0280(8) 0.7322(3) 0.055(2) Uani 1 1 d . . . . .
C32 C 0.4595(8) 0.2120(6) 0.7550(2) 0.0387(16) Uani 1 1 d . . . . .
C33 C 0.5238(7) 0.2052(5) 0.72104(18) 0.0285(14) Uani 1 1 d . . . . .
C34 C 0.6240(7) 0.2597(6) 0.71626(19) 0.0335(16) Uani 1 1 d . . . . .
H34 H 0.650854 0.294767 0.733781 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6836(7) 0.2622(4) 0.68584(19) 0.0260(13) Uani 1 1 d . . . . .
C36 C 0.7891(7) 0.3264(5) 0.6827(2) 0.0336(15) Uani 1 1 d . . . . .
C37 C 0.2247(7) 0.3221(5) 0.56181(19) 0.0300(14) Uani 1 1 d . . . . .
C38 C 0.2559(7) 0.4168(5) 0.56427(17) 0.0252(13) Uani 1 1 d . . . . .
C39 C 0.1697(7) 0.4733(5) 0.55111(18) 0.0286(14) Uani 1 1 d . . . . .
H39 H 0.098661 0.453668 0.539961 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1900(7) 0.5608(5) 0.55468(18) 0.0267(13) Uani 1 1 d . . . . .
C41 C 0.0889(8) 0.6199(6) 0.5403(2) 0.0349(15) Uani 1 1 d . . . . .
C42 C 0.1935(9) 0.7926(6) 0.6307(3) 0.0442(18) Uani 1 1 d . . . . .
C43 C 0.2251(7) 0.6985(5) 0.63268(19) 0.0282(14) Uani 1 1 d . . . . .
C44 C 0.1273(7) 0.6452(5) 0.6410(2) 0.0351(16) Uani 1 1 d . . . . .
H44 H 0.053637 0.669191 0.647612 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1366(7) 0.5579(5) 0.63963(18) 0.0271(13) Uani 1 1 d . . . . .
C46 C 0.0258(8) 0.5038(6) 0.6501(2) 0.0415(17) Uani 1 1 d . . . . .
C47 C 0.6667(8) 0.6907(5) 0.5347(2) 0.0359(15) Uani 1 1 d . . . . .
C48 C 0.6277(7) 0.6648(5) 0.57054(18) 0.0259(13) Uani 1 1 d . . . . .
C49 C 0.6993(8) 0.6944(6) 0.5976(2) 0.0351(17) Uani 1 1 d . . . . .
H49 H 0.768675 0.727281 0.593930 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6671(6) 0.6749(5) 0.63005(19) 0.0267(13) Uani 1 1 d D . . . .
C51 C 0.7308(13) 0.7311(13) 0.6572(4) 0.037(2) Uani 0.33(5) 1 d D . P A 1
C51A C 0.7419(10) 0.7117(10) 0.6604(3) 0.037(2) Uani 0.67(5) 1 d D . P A 2
O1W O -0.034(2) 0.1260(17) 0.4993(6) 0.066(7) Uani 0.35 1 d . . P D 1
H1WA H 0.004469 0.134640 0.518004 0.079 Uiso 0.35 1 d R U P D 1
H1WB H 0.018399 0.115500 0.484474 0.079 Uiso 0.35 1 d R U P D 1
O2W O 0.105(2) 0.1131(13) 0.5623(6) 0.092(7) Uani 0.5 1 d . . P E 1
H2WA H 0.039888 0.083486 0.562808 0.111 Uiso 0.5 1 d R U P E 1
H2WB H 0.166418 0.079526 0.562278 0.111 Uiso 0.5 1 d R U P E 1
O3W O -0.053(6) 0.068(5) 0.5042(16) 0.071(16) Uiso 0.15 1 d . . P F 2
H3WA H -0.071400 0.067293 0.524767 0.085 Uiso 0.15 1 d R U P F 2
H3WB H -0.026940 0.019103 0.499037 0.085 Uiso 0.15 1 d R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho01 O12 2.330(5) . ?
Ho01 O11 2.340(5) . ?
Ho01 O13 2.343(5) . ?
Ho01 O14 2.344(5) . ?
Ho01 O9 2.380(5) . ?
Ho01 O1 2.400(5) . ?
Ho01 O10 2.419(5) . ?
Ho01 N6 2.601(6) . ?
Ho01 N4 2.710(5) . ?
Ho02 O5 2.312(5) . ?
Ho02 O4 2.329(6) . ?
Ho02 O3 2.343(5) . ?
Ho02 O7 2.376(5) . ?
Ho02 O8 2.389(5) . ?
Ho02 O6 2.401(5) . ?
Ho02 O2 2.404(5) . ?
Ho02 N5 2.567(6) . ?
Ho02 N3 2.703(6) . ?
O1 N1 1.279(7) . ?
O2 N2 1.273(7) . ?
O3 C23 1.227(12) . ?
O4 C25 1.240(10) . ?
O5 C28 1.236(9) . ?
O6 C30 1.216(10) . ?
O7 C35 1.241(8) . ?
O8 C33 1.236(9) . ?
O9 C38 1.250(9) . ?
O10 C40 1.239(9) . ?
O11 C48 1.247(9) . ?
O12 C50 1.251(9) . ?
O13 C43 1.242(9) . ?
O14 C45 1.258(9) . ?
F1 C37 1.38(4) . ?
F1A C37 1.38(2) . ?
F2 C37 1.42(4) . ?
F2A C37 1.29(2) . ?
F3 C37 1.25(4) . ?
F3A C37 1.27(2) . ?
F4 C41 1.32(3) . ?
F4A C41 1.302(18) . ?
F5 C41 1.32(3) . ?
F5A C41 1.307(16) . ?
F6 C41 1.31(2) . ?
F6A C41 1.309(17) . ?
F7 C46 1.17(2) . ?
F7A C46 1.271(19) . ?
F8 C46 1.33(3) . ?
F8A C46 1.285(15) . ?
F9 C46 1.39(2) . ?
F9A C46 1.383(15) . ?
F10 C42 1.17(3) . ?
F10A C42 1.31(2) . ?
F11 C42 1.44(3) . ?
F11A C42 1.392(17) . ?
F12 C42 1.35(3) . ?
F12A C42 1.28(2) . ?
F13 C47 1.39(4) . ?
F13A C47 1.28(2) . ?
F14 C47 1.28(4) . ?
F14A C47 1.35(2) . ?
F15 C47 1.31(4) . ?
F15A C47 1.33(2) . ?
F16 C51 1.309(14) . ?
F16A C51A 1.316(13) . ?
F17 C51 1.316(13) . ?
F17 C51A 1.324(10) . ?
F18 C51 1.313(14) . ?
F18A C51A 1.309(12) . ?
F19 C26 1.29(4) . ?
F19A C26 1.34(3) . ?
F20 C26 1.28(5) . ?
F20A C26 1.32(3) . ?
F21A C26 1.38(4) . ?
F21 C26 1.34(5) . ?
F22 C22 1.31(2) . ?
F23 C22 1.27(2) . ?
F24 C22 1.276(18) . ?
F25 C36 1.37(2) . ?
F25A C36 1.338(14) . ?
F26 C36 1.33(2) . ?
F26A C36 1.275(14) . ?
F27 C36 1.26(2) . ?
F27A C36 1.303(15) . ?
F28 C32 1.34(5) . ?
F28A C32 1.30(3) . ?
F29 C32 1.29(4) . ?
F29A C32 1.34(3) . ?
F30 C32 1.40(5) . ?
F30A C32 1.35(2) . ?
F31 C31 1.35(3) . ?
F31A C31 1.41(2) . ?
F32 C31 1.37(4) . ?
F32A C31 1.284(16) . ?
F33 C31 1.20(3) . ?
F33A C31 1.29(3) . ?
F34A C27 1.30(2) . ?
F34 C27 1.31(4) . ?
F35A C27 1.285(19) . ?
F35 C27 1.21(3) . ?
F36A C27 1.407(17) . ?
F36 C27 1.41(2) . ?
N1 C15 1.350(8) . ?
N1 C16 1.516(9) . ?
N2 C15 1.339(8) . ?
N2 C17 1.507(9) . ?
N3 C1 1.327(8) . ?
N3 C4 1.356(9) . ?
N4 C2 1.338(9) . ?
N4 C1 1.340(8) . ?
N5 C9 1.343(9) . ?
N5 C5 1.354(9) . ?
N6 C14 1.337(9) . ?
N6 C10 1.341(9) . ?
C1 C15 1.469(9) . ?
C2 C3 1.394(9) . ?
C2 C10 1.478(9) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.478(9) . ?
C5 C6 1.391(11) . ?
C6 C7 1.391(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.384(10) . ?
C11 C12 1.391(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C21 1.516(10) . ?
C16 C20 1.525(11) . ?
C16 C17 1.560(10) . ?
C17 C19 1.523(11) . ?
C17 C18 1.537(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.538(15) . ?
C23 C24 1.384(16) . ?
C24 C25 1.398(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.530(15) . ?
C27 C28 1.546(11) . ?
C28 C29 1.392(12) . ?
C29 C30 1.408(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.542(12) . ?
C32 C33 1.543(10) . ?
C33 C34 1.405(11) . ?
C34 C35 1.388(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.538(10) . ?
C37 C38 1.542(10) . ?
C38 C39 1.385(11) . ?
C39 C40 1.409(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.538(11) . ?
C42 C43 1.531(11) . ?
C43 C44 1.402(11) . ?
C44 C45 1.389(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.544(11) . ?
C47 C48 1.552(10) . ?
C48 C49 1.389(11) . ?
C49 C50 1.380(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.547(17) . ?
C50 C51A 1.547(12) . ?
O1W H1WA 0.8513 . ?
O1W H1WB 0.8496 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8503 . ?

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
O12 Ho01 O11 71.86(18) . . ?
O12 Ho01 O13 75.96(18) . . ?
O11 Ho01 O13 88.56(18) . . ?
O12 Ho01 O14 131.31(17) . . ?
O11 Ho01 O14 143.94(18) . . ?
O13 Ho01 O14 74.74(18) . . ?
O12 Ho01 O9 150.12(18) . . ?
O11 Ho01 O9 98.38(17) . . ?
O13 Ho01 O9 133.07(18) . . ?
O14 Ho01 O9 72.78(17) . . ?
O12 Ho01 O1 77.07(18) . . ?
O11 Ho01 O1 71.05(17) . . ?
O13 Ho01 O1 150.17(17) . . ?
O14 Ho01 O1 134.02(17) . . ?
O9 Ho01 O1 73.06(17) . . ?
O12 Ho01 O10 128.47(18) . . ?
O11 Ho01 O10 71.24(18) . . ?
O13 Ho01 O10 68.45(18) . . ?
O14 Ho01 O10 72.92(18) . . ?
O9 Ho01 O10 70.19(18) . . ?
O1 Ho01 O10 121.52(18) . . ?
O12 Ho01 N6 68.18(18) . . ?
O11 Ho01 N6 139.33(18) . . ?
O13 Ho01 N6 74.93(17) . . ?
O14 Ho01 N6 67.14(18) . . ?
O9 Ho01 N6 120.17(18) . . ?
O1 Ho01 N6 106.31(18) . . ?
O10 Ho01 N6 131.26(18) . . ?
O12 Ho01 N4 100.18(18) . . ?
O11 Ho01 N4 136.20(18) . . ?
O13 Ho01 N4 132.41(17) . . ?
O14 Ho01 N4 73.50(18) . . ?
O9 Ho01 N4 66.84(17) . . ?
O1 Ho01 N4 65.23(17) . . ?
O10 Ho01 N4 131.32(18) . . ?
N6 Ho01 N4 60.44(17) . . ?
O5 Ho02 O4 89.9(2) . . ?
O5 Ho02 O3 79.5(2) . . ?
O4 Ho02 O3 72.5(2) . . ?
O5 Ho02 O7 135.60(18) . . ?
O4 Ho02 O7 93.1(2) . . ?
O3 Ho02 O7 143.02(19) . . ?
O5 Ho02 O8 77.47(19) . . ?
O4 Ho02 O8 141.22(19) . . ?
O3 Ho02 O8 138.11(19) . . ?
O7 Ho02 O8 72.80(17) . . ?
O5 Ho02 O6 71.91(19) . . ?
O4 Ho02 O6 69.2(2) . . ?
O3 Ho02 O6 131.5(2) . . ?
O7 Ho02 O6 67.99(18) . . ?
O8 Ho02 O6 72.03(18) . . ?
O5 Ho02 O2 149.26(18) . . ?
O4 Ho02 O2 72.35(19) . . ?
O3 Ho02 O2 71.36(19) . . ?
O7 Ho02 O2 71.83(17) . . ?
O8 Ho02 O2 131.69(17) . . ?
O6 Ho02 O2 121.37(19) . . ?
O5 Ho02 N5 72.95(19) . . ?
O4 Ho02 N5 141.3(2) . . ?
O3 Ho02 N5 70.4(2) . . ?
O7 Ho02 N5 123.58(18) . . ?
O8 Ho02 N5 69.59(19) . . ?
O6 Ho02 N5 132.25(19) . . ?
O2 Ho02 N5 105.30(19) . . ?
O5 Ho02 N3 131.68(19) . . ?
O4 Ho02 N3 136.2(2) . . ?
O3 Ho02 N3 98.9(2) . . ?
O7 Ho02 N3 67.86(17) . . ?
O8 Ho02 N3 72.34(18) . . ?
O6 Ho02 N3 129.37(19) . . ?
O2 Ho02 N3 64.42(18) . . ?
N5 Ho02 N3 61.59(18) . . ?
N1 O1 Ho01 131.2(4) . . ?
N2 O2 Ho02 132.6(4) . . ?
C23 O3 Ho02 134.6(7) . . ?
C25 O4 Ho02 135.9(6) . . ?
C28 O5 Ho02 134.1(5) . . ?
C30 O6 Ho02 132.8(5) . . ?
C35 O7 Ho02 133.7(5) . . ?
C33 O8 Ho02 133.7(5) . . ?
C38 O9 Ho01 132.2(5) . . ?
C40 O10 Ho01 132.1(5) . . ?
C48 O11 Ho01 135.4(5) . . ?
C50 O12 Ho01 136.6(5) . . ?
C43 O13 Ho01 132.7(5) . . ?
C45 O14 Ho01 133.2(5) . . ?
O1 N1 C15 127.6(6) . . ?
O1 N1 C16 118.7(5) . . ?
C15 N1 C16 112.9(5) . . ?
O2 N2 C15 127.3(6) . . ?
O2 N2 C17 119.2(5) . . ?
C15 N2 C17 113.0(6) . . ?
C1 N3 C4 116.8(6) . . ?
C1 N3 Ho02 124.9(4) . . ?
C4 N3 Ho02 108.9(4) . . ?
C2 N4 C1 116.5(6) . . ?
C2 N4 Ho01 109.0(4) . . ?
C1 N4 Ho01 124.0(4) . . ?
C9 N5 C5 117.2(6) . . ?
C9 N5 Ho02 123.1(5) . . ?
C5 N5 Ho02 119.5(4) . . ?
C14 N6 C10 117.4(6) . . ?
C14 N6 Ho01 122.6(4) . . ?
C10 N6 Ho01 118.6(4) . . ?
N3 C1 N4 125.7(6) . . ?
N3 C1 C15 116.4(6) . . ?
N4 C1 C15 118.0(6) . . ?
N4 C2 C3 121.5(6) . . ?
N4 C2 C10 115.9(6) . . ?
C3 C2 C10 122.5(6) . . ?
C4 C3 C2 116.9(6) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
N3 C4 C3 120.9(6) . . ?
N3 C4 C5 115.4(6) . . ?
C3 C4 C5 123.6(6) . . ?
N5 C5 C6 123.2(7) . . ?
N5 C5 C4 115.5(6) . . ?
C6 C5 C4 121.0(7) . . ?
C5 C6 C7 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 118.3(8) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N5 C9 C8 122.9(7) . . ?
N5 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N6 C10 C11 123.0(7) . . ?
N6 C10 C2 115.1(6) . . ?
C11 C10 C2 121.8(6) . . ?
C10 C11 C12 118.8(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N6 C14 C13 123.6(7) . . ?
N6 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
N2 C15 N1 108.2(6) . . ?
N2 C15 C1 126.1(6) . . ?
N1 C15 C1 125.6(6) . . ?
C21 C16 N1 105.6(6) . . ?
C21 C16 C20 110.8(7) . . ?
N1 C16 C20 109.2(6) . . ?
C21 C16 C17 114.3(6) . . ?
N1 C16 C17 100.0(5) . . ?
C20 C16 C17 115.9(7) . . ?
N2 C17 C19 108.4(6) . . ?
N2 C17 C18 106.0(6) . . ?
C19 C17 C18 111.1(7) . . ?
N2 C17 C16 101.4(5) . . ?
C19 C17 C16 115.3(7) . . ?
C18 C17 C16 113.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F24 C22 F23 107.9(17) . . ?
F24 C22 F22 109.9(15) . . ?
F23 C22 F22 99.3(14) . . ?
F24 C22 C23 115.3(11) . . ?
F23 C22 C23 110.2(13) . . ?
F22 C22 C23 113.0(15) . . ?
O3 C23 C24 128.9(9) . . ?
O3 C23 C22 113.1(11) . . ?
C24 C23 C22 118.0(10) . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
O4 C25 C24 127.4(10) . . ?
O4 C25 C26 114.0(9) . . ?
C24 C25 C26 118.6(9) . . ?
F20 C26 F19 102(3) . . ?
F20A C26 F19A 107(3) . . ?
F20 C26 F21 109(3) . . ?
F19 C26 F21 110(4) . . ?
F20A C26 F21A 110(3) . . ?
F19A C26 F21A 105(2) . . ?
F20 C26 C25 114(2) . . ?
F19 C26 C25 114(3) . . ?
F20A C26 C25 114(2) . . ?
F19A C26 C25 112.3(17) . . ?
F21 C26 C25 107(2) . . ?
F21A C26 C25 107.8(18) . . ?
F35A C27 F34A 109.8(16) . . ?
F35 C27 F34 114(3) . . ?
F35 C27 F36 107.1(18) . . ?
F34 C27 F36 102.1(19) . . ?
F35A C27 F36A 105.7(12) . . ?
F34A C27 F36A 103.5(12) . . ?
F35 C27 C28 112(2) . . ?
F35A C27 C28 117.3(13) . . ?
F34A C27 C28 111.9(16) . . ?
F34 C27 C28 111(3) . . ?
F36 C27 C28 109.0(15) . . ?
F36A C27 C28 107.6(12) . . ?
O5 C28 C29 128.5(8) . . ?
O5 C28 C27 113.8(7) . . ?
C29 C28 C27 117.6(7) . . ?
C28 C29 C30 119.8(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
O6 C30 C29 127.8(8) . . ?
O6 C30 C31 115.5(8) . . ?
C29 C30 C31 116.6(7) . . ?
F32A C31 F33A 111(2) . . ?
F33 C31 F31 111.7(18) . . ?
F33 C31 F32 110(3) . . ?
F31 C31 F32 101(2) . . ?
F32A C31 F31A 103.9(12) . . ?
F33A C31 F31A 103.3(17) . . ?
F33 C31 C30 116(2) . . ?
F32A C31 C30 116.9(11) . . ?
F33A C31 C30 112(2) . . ?
F31 C31 C30 109.5(15) . . ?
F32 C31 C30 108(4) . . ?
F31A C31 C30 107.9(13) . . ?
F28A C32 F29A 106(2) . . ?
F29 C32 F28 115(5) . . ?
F28A C32 F30A 107.5(17) . . ?
F29A C32 F30A 105(3) . . ?
F29 C32 F30 103(2) . . ?
F28 C32 F30 107(3) . . ?
F29 C32 C33 119(3) . . ?
F28A C32 C33 111(2) . . ?
F29A C32 C33 114.1(17) . . ?
F28 C32 C33 104(3) . . ?
F30A C32 C33 112.5(14) . . ?
F30 C32 C33 109(2) . . ?
O8 C33 C34 128.3(7) . . ?
O8 C33 C32 115.0(7) . . ?
C34 C33 C32 116.6(7) . . ?
C35 C34 C33 121.2(7) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
O7 C35 C34 128.9(7) . . ?
O7 C35 C36 114.0(6) . . ?
C34 C35 C36 117.1(6) . . ?
F26A C36 F27A 109.7(12) . . ?
F27 C36 F26 108.2(16) . . ?
F26A C36 F25A 108.6(11) . . ?
F27A C36 F25A 104.4(11) . . ?
F27 C36 F25 105.8(16) . . ?
F26 C36 F25 102.6(15) . . ?
F27 C36 C35 113.4(14) . . ?
F26A C36 C35 114.7(10) . . ?
F27A C36 C35 109.4(11) . . ?
F26 C36 C35 114.9(14) . . ?
F25A C36 C35 109.4(8) . . ?
F25 C36 C35 111.1(16) . . ?
F3A C37 F2A 113.5(17) . . ?
F3 C37 F1 108(3) . . ?
F3A C37 F1A 107.5(19) . . ?
F2A C37 F1A 106.5(17) . . ?
F3 C37 F2 106(3) . . ?
F1 C37 F2 98(2) . . ?
F3 C37 C38 120(3) . . ?
F3A C37 C38 109.2(19) . . ?
F2A C37 C38 110.3(15) . . ?
F1 C37 C38 114(2) . . ?
F1A C37 C38 109.6(17) . . ?
F2 C37 C38 109(2) . . ?
O9 C38 C39 128.6(7) . . ?
O9 C38 C37 113.8(7) . . ?
C39 C38 C37 117.5(6) . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
O10 C40 C39 127.4(7) . . ?
O10 C40 C41 115.5(7) . . ?
C39 C40 C41 117.0(7) . . ?
F4A C41 F5A 107.6(12) . . ?
F4A C41 F6A 107.4(13) . . ?
F5A C41 F6A 107.6(14) . . ?
F6 C41 F5 105.9(17) . . ?
F6 C41 F4 107(2) . . ?
F5 C41 F4 105.0(19) . . ?
F4A C41 C40 113.2(13) . . ?
F5A C41 C40 107.7(11) . . ?
F6A C41 C40 113.1(15) . . ?
F6 C41 C40 114.5(16) . . ?
F5 C41 C40 110.3(19) . . ?
F4 C41 C40 114(2) . . ?
F12A C42 F10A 110.0(14) . . ?
F10 C42 F12 114(2) . . ?
F12A C42 F11A 105.9(14) . . ?
F10A C42 F11A 102.5(13) . . ?
F10 C42 F11 108(2) . . ?
F12 C42 F11 97.9(17) . . ?
F10 C42 C43 121.5(16) . . ?
F12A C42 C43 117.8(13) . . ?
F10A C42 C43 113.5(11) . . ?
F12 C42 C43 108.6(16) . . ?
F11A C42 C43 105.6(10) . . ?
F11 C42 C43 102.8(17) . . ?
O13 C43 C44 127.9(7) . . ?
O13 C43 C42 116.7(7) . . ?
C44 C43 C42 115.4(7) . . ?
C45 C44 C43 122.3(7) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
O14 C45 C44 127.7(7) . . ?
O14 C45 C46 113.3(7) . . ?
C44 C45 C46 119.0(7) . . ?
F7A C46 F8A 110.4(13) . . ?
F7 C46 F8 114(2) . . ?
F7A C46 F9A 104.8(14) . . ?
F8A C46 F9A 102.9(11) . . ?
F7 C46 F9 109.8(15) . . ?
F8 C46 F9 101.2(14) . . ?
F7 C46 C45 114.1(17) . . ?
F7A C46 C45 113.4(15) . . ?
F8A C46 C45 114.6(10) . . ?
F8 C46 C45 107.2(19) . . ?
F9A C46 C45 109.8(9) . . ?
F9 C46 C45 109.8(12) . . ?
F14 C47 F15 110(3) . . ?
F13A C47 F15A 108.9(19) . . ?
F13A C47 F14A 107.4(16) . . ?
F15A C47 F14A 105.0(16) . . ?
F14 C47 F13 104(2) . . ?
F15 C47 F13 103(3) . . ?
F14 C47 C48 116(3) . . ?
F13A C47 C48 114.0(16) . . ?
F15 C47 C48 117(3) . . ?
F15A C47 C48 108.3(17) . . ?
F14A C47 C48 112.8(15) . . ?
F13 C47 C48 105(2) . . ?
O11 C48 C49 128.5(7) . . ?
O11 C48 C47 114.2(6) . . ?
C49 C48 C47 117.3(7) . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
O12 C50 C49 127.4(7) . . ?
O12 C50 C51 118.2(8) . . ?
C49 C50 C51 113.7(9) . . ?
O12 C50 C51A 112.3(7) . . ?
C49 C50 C51A 120.1(7) . . ?
F16 C51 F18 106.3(14) . . ?
F16 C51 F17 108.2(14) . . ?
F18 C51 F17 106.4(14) . . ?
F16 C51 C50 108.5(15) . . ?
F18 C51 C50 114.0(18) . . ?
F17 C51 C50 113.1(11) . . ?
F18A C51A F16A 107.1(11) . . ?
F18A C51A F17 108.1(11) . . ?
F16A C51A F17 107.3(11) . . ?
F18A C51A C50 107.7(11) . . ?
F16A C51A C50 113.8(11) . . ?
F17 C51A C50 112.6(8) . . ?
H1WA O1W H1WB 108.3 . . ?
H2WA O2W H2WB 107.8 . . ?
H3WA O3W H3WB 108.0 . . ?

_refine_diff_density_max         2.420
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.284

####################################################################### 
# 
# 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_7Gd
_database_code_depnum_ccdc_archive 'CCDC 1875277'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H28 F36 Gd2 N6 O14.50'
_chemical_formula_weight         1955.29

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   10.8289(12)
_cell_length_b                   15.8904(16)
_cell_length_c                   39.821(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.728(2)
_cell_angle_gamma                90
_cell_volume                     6849.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      0.278
_cell_measurement_theta_max      27.659

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.082
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54945
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         27.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15914
_reflns_number_gt                14874
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0169P)²+35.7809P] 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         15914
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     1817
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.57536(2) 0.44779(2) 0.38792(2) 0.01794(6) Uani 1 1 d . . . . .
Gd02 Gd 0.47065(2) 0.89549(2) 0.35455(2) 0.01955(6) Uani 1 1 d . . . . .
O1 O 0.4306(3) 0.8202(2) 0.40636(8) 0.0250(7) Uani 1 1 d . . . . .
O2 O 0.3943(3) 0.52950(19) 0.40104(9) 0.0240(7) Uani 1 1 d . . . . .
O3 O 0.3135(4) 0.9684(2) 0.38238(9) 0.0341(8) Uani 1 1 d . . . . .
O4 O 0.5649(4) 0.9717(2) 0.39982(9) 0.0354(8) Uani 1 1 d . . . . .
O5 O 0.3390(3) 0.7773(2) 0.34067(8) 0.0233(7) Uani 1 1 d . . . . .
O6 O 0.5252(3) 0.8447(2) 0.29918(8) 0.0249(7) Uani 1 1 d . . . . .
O7 O 0.3059(3) 0.9344(2) 0.31507(9) 0.0310(8) Uani 1 1 d . . . . .
O8 O 0.5285(3) 1.0189(2) 0.32645(9) 0.0281(7) Uani 1 1 d . . . . .
O9 O 0.6468(3) 0.5673(2) 0.42066(8) 0.0239(7) Uani 1 1 d . . . . .
O10 O 0.7230(3) 0.4025(2) 0.43167(9) 0.0281(7) Uani 1 1 d . . . . .
O11 O 0.7760(3) 0.4825(2) 0.36948(9) 0.0256(7) Uani 1 1 d . . . . .
O12 O 0.6710(3) 0.3184(2) 0.37361(9) 0.0255(7) Uani 1 1 d . . . . .
O13 O 0.4644(3) 0.3765(2) 0.42980(8) 0.0250(7) Uani 1 1 d . . . . .
O14 O 0.4150(3) 0.3678(2) 0.36148(8) 0.0269(7) Uani 1 1 d . . . . .
F1 F 0.874(2) 0.693(2) 0.4616(7) 0.038(3) Uani 0.609(11) 1 d D U P A 1
F2 F 0.689(2) 0.725(2) 0.4441(8) 0.042(4) Uani 0.609(11) 1 d D U P A 1
F3 F 0.831(3) 0.701(2) 0.4086(6) 0.037(3) Uani 0.609(11) 1 d D U P A 1
F4 F 0.979(2) 0.4112(13) 0.4851(4) 0.067(4) Uani 0.609(11) 1 d D U P A 1
F5 F 0.8729(17) 0.3069(11) 0.4690(4) 0.086(5) Uani 0.609(11) 1 d D U P A 1
F6 F 0.9924(18) 0.3655(10) 0.4355(4) 0.071(4) Uani 0.609(11) 1 d D U P A 1
F7 F 0.4126(4) 0.2572(3) 0.48065(9) 0.0561(10) Uani 1 1 d . . . . .
F8 F 0.3222(4) 0.3752(2) 0.48533(9) 0.0500(9) Uani 1 1 d . . . . .
F9 F 0.2207(4) 0.2685(3) 0.46657(9) 0.0548(11) Uani 1 1 d . . . . .
F10 F 0.1541(15) 0.2439(13) 0.3496(5) 0.062(5) Uani 0.609(11) 1 d D U P A 1
F10A F 0.2809(19) 0.2988(14) 0.3136(4) 0.076(6) Uani 0.391(11) 1 d D U P A 2
F11 F 0.2349(14) 0.3316(9) 0.3161(3) 0.080(4) Uani 0.609(11) 1 d D U P A 1
F11A F 0.320(2) 0.1882(12) 0.3413(6) 0.066(5) Uani 0.391(11) 1 d D U P A 2
F12 F 0.3275(14) 0.2181(9) 0.3285(4) 0.087(5) Uani 0.609(11) 1 d D U P A 1
F12A F 0.151(2) 0.2522(17) 0.3480(6) 0.035(4) Uani 0.391(11) 1 d D U P A 2
F13 F 1.0818(10) 0.4594(8) 0.3528(4) 0.096(5) Uani 0.609(11) 1 d D U P A 1
F14 F 0.9856(12) 0.5654(7) 0.3691(3) 0.067(3) Uani 0.609(11) 1 d D U P A 1
F15 F 0.959(2) 0.5227(14) 0.3191(3) 0.076(4) Uani 0.609(11) 1 d D U P A 1
F16 F 0.868(2) 0.1844(13) 0.3385(4) 0.058(4) Uani 0.609(11) 1 d D U P A 1
F17 F 0.887(2) 0.1867(19) 0.3916(5) 0.086(5) Uani 0.609(11) 1 d D U P A 1
F18 F 0.7126(15) 0.1587(11) 0.3677(4) 0.051(3) Uani 0.609(11) 1 d D U P A 1
F19 F 0.1752(19) 1.0972(8) 0.4403(4) 0.097(5) Uani 0.609(11) 1 d D U P A 1
F20 F 0.125(2) 1.0800(12) 0.3890(4) 0.086(4) Uani 0.609(11) 1 d D U P A 1
F21 F 0.111(2) 0.9775(10) 0.4229(5) 0.099(6) Uani 0.609(11) 1 d D U P A 1
F22 F 0.5908(15) 1.0872(12) 0.4731(4) 0.140(6) Uani 0.609(11) 1 d D U P A 1
F22A F 0.744(2) 1.0299(18) 0.4401(6) 0.097(6) Uani 0.391(11) 1 d D U P A 2
F23 F 0.7269(17) 1.0517(12) 0.4379(5) 0.108(5) Uani 0.609(11) 1 d D U P A 1
F23A F 0.613(2) 1.023(2) 0.4782(4) 0.126(7) Uani 0.391(11) 1 d D U P A 2
F24 F 0.6475(14) 0.9619(10) 0.4704(3) 0.120(5) Uani 0.609(11) 1 d D U P A 1
F24A F 0.6256(18) 1.1333(11) 0.4492(6) 0.125(6) Uani 0.391(11) 1 d D U P A 2
F25 F 0.0901(11) 1.0133(8) 0.2859(3) 0.075(3) Uani 0.609(11) 1 d D U P A 1
F26 F 0.1823(11) 1.0112(9) 0.2398(3) 0.084(4) Uani 0.609(11) 1 d D U P A 1
F27 F 0.144(3) 0.8961(8) 0.2648(6) 0.083(5) Uani 0.609(11) 1 d D U P A 1
F28 F 0.5744(18) 1.1871(10) 0.3010(3) 0.062(4) Uani 0.609(11) 1 d D U P A 1
F29 F 0.5799(12) 1.1307(8) 0.2525(2) 0.048(3) Uani 0.609(11) 1 d D U P A 1
F30 F 0.705(2) 1.0890(19) 0.2917(5) 0.037(3) Uani 0.609(11) 1 d D U P A 1
F31 F 0.5537(5) 0.8637(3) 0.23159(10) 0.0689(13) Uani 1 1 d . . . . .
F32 F 0.4845(4) 0.7398(4) 0.22261(10) 0.0774(15) Uani 1 1 d . . . . .
F33 F 0.6556(4) 0.7584(3) 0.24976(10) 0.0564(10) Uani 1 1 d . . . . .
F34 F 0.1292(11) 0.6928(7) 0.3401(2) 0.059(3) Uani 0.609(11) 1 d D U P A 1
F34A F 0.1909(16) 0.6292(11) 0.2913(3) 0.071(4) Uani 0.391(11) 1 d D U P A 2
F35 F 0.2524(12) 0.5997(7) 0.3243(4) 0.091(4) Uani 0.609(11) 1 d D U P A 1
F35A F 0.1194(17) 0.7091(13) 0.3279(5) 0.078(6) Uani 0.391(11) 1 d D U P A 2
F36 F 0.1409(9) 0.6672(8) 0.2889(2) 0.080(3) Uani 0.609(11) 1 d D U P A 1
F36A F 0.2448(18) 0.6146(12) 0.3413(4) 0.068(5) Uani 0.391(11) 1 d D U P A 2
N1 N 0.4014(4) 0.7436(2) 0.41222(9) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.3832(4) 0.6072(2) 0.40943(10) 0.0209(7) Uani 1 1 d . . . . .
N3 N 0.5890(4) 0.7446(2) 0.36294(10) 0.0217(7) Uani 1 1 d . . . . .
N4 N 0.5523(4) 0.5984(2) 0.35480(9) 0.0197(7) Uani 1 1 d . . . . .
N5 N 0.7086(4) 0.8894(2) 0.34957(10) 0.0244(8) Uani 1 1 d . . . . .
N6 N 0.5869(4) 0.4524(2) 0.32212(10) 0.0210(7) Uani 1 1 d . . . . .
C1 C 0.5325(4) 0.6722(3) 0.36997(10) 0.0186(8) Uani 1 1 d . . . . .
C2 C 0.6301(4) 0.5990(3) 0.32912(11) 0.0199(8) Uani 1 1 d . . . . .
C3 C 0.7051(4) 0.6688(3) 0.32322(11) 0.0220(9) Uani 1 1 d . . . . .
H3A H 0.766965 0.666981 0.307527 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6833(4) 0.7404(3) 0.34174(12) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.7631(4) 0.8162(3) 0.34103(12) 0.0231(9) Uani 1 1 d . . . . .
C6 C 0.8880(5) 0.8099(3) 0.33488(16) 0.0362(12) Uani 1 1 d . . . . .
H6A H 0.922215 0.758492 0.328934 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9615(5) 0.8814(4) 0.33772(17) 0.0406(13) Uani 1 1 d . . . . .
H7A H 1.045622 0.878795 0.333751 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9066(5) 0.9565(3) 0.34661(16) 0.0372(12) Uani 1 1 d . . . . .
H8A H 0.953429 1.005275 0.348921 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7811(5) 0.9579(3) 0.35200(13) 0.0294(10) Uani 1 1 d . . . . .
H9A H 0.744904 1.008868 0.357596 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6304(4) 0.5223(3) 0.30780(11) 0.0200(8) Uani 1 1 d . . . . .
C11 C 0.6669(5) 0.5253(3) 0.27462(12) 0.0271(10) Uani 1 1 d . . . . .
H11A H 0.695298 0.575144 0.265331 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6598(5) 0.4522(3) 0.25585(13) 0.0319(11) Uani 1 1 d . . . . .
H12A H 0.684860 0.452005 0.233717 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6158(5) 0.3803(3) 0.27003(13) 0.0285(10) Uani 1 1 d . . . . .
H13A H 0.610031 0.330610 0.257722 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5798(5) 0.3829(3) 0.30328(12) 0.0252(9) Uani 1 1 d . . . . .
H14A H 0.549343 0.333976 0.312828 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4407(4) 0.6742(3) 0.39628(11) 0.0185(8) Uani 1 1 d . . . . .
C16 C 0.3138(4) 0.6289(3) 0.44053(11) 0.0233(9) Uani 1 1 d . . . . .
C17 C 0.3007(5) 0.7261(3) 0.43654(12) 0.0255(9) Uani 1 1 d . . . . .
C18 C 0.3261(6) 0.7774(4) 0.46839(14) 0.0401(13) Uani 1 1 d . . . . .
H18A H 0.262492 0.766788 0.484121 0.060 Uiso 1 1 calc R U . . .
H18B H 0.404758 0.761556 0.478209 0.060 Uiso 1 1 calc R U . . .
H18C H 0.327062 0.836236 0.462884 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1796(5) 0.7542(4) 0.41901(16) 0.0410(13) Uani 1 1 d . . . . .
H19A H 0.112111 0.744216 0.433580 0.062 Uiso 1 1 calc R U . . .
H19B H 0.184034 0.813081 0.413861 0.062 Uiso 1 1 calc R U . . .
H19C H 0.166860 0.722743 0.398604 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3982(5) 0.6015(4) 0.46998(12) 0.0328(11) Uani 1 1 d . . . . .
H20A H 0.359009 0.613712 0.490731 0.049 Uiso 1 1 calc R U . . .
H20B H 0.413531 0.542151 0.468490 0.049 Uiso 1 1 calc R U . . .
H20C H 0.475032 0.631468 0.469209 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1933(5) 0.5796(4) 0.44082(15) 0.0353(12) Uani 1 1 d . . . . .
H21A H 0.149320 0.593595 0.460646 0.053 Uiso 1 1 calc R U . . .
H21B H 0.143554 0.593740 0.421262 0.053 Uiso 1 1 calc R U . . .
H21C H 0.210931 0.520413 0.440741 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3292(5) 0.3075(3) 0.46576(13) 0.0328(11) Uani 1 1 d . . . . .
C23 C 0.3696(5) 0.3308(3) 0.43034(12) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.2992(5) 0.3002(3) 0.40324(13) 0.0318(11) Uani 1 1 d . . . . .
H24A H 0.229946 0.267272 0.406923 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3324(4) 0.3191(3) 0.37060(12) 0.0252(9) Uani 1 1 d . . . . .
C26 C 0.2637(6) 0.2726(4) 0.34174(15) 0.0432(13) Uani 1 1 d . . . . .
C27 C 0.8105(6) 0.2054(4) 0.36875(17) 0.0426(13) Uani 1 1 d . . . . .
C28 C 0.7787(5) 0.2997(3) 0.36661(13) 0.0270(9) Uani 1 1 d . . . . .
C29 C 0.8750(5) 0.3529(3) 0.35786(14) 0.0329(11) Uani 1 1 d . . . . .
H29A H 0.947879 0.329157 0.350500 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8661(4) 0.4396(3) 0.35975(11) 0.0249(9) Uani 1 1 d . . . . .
C31 C 0.9760(5) 0.4929(4) 0.34921(16) 0.0403(12) Uani 1 1 d . . . . .
C32 C 0.9150(5) 0.3797(4) 0.45932(13) 0.0327(10) Uani 1 1 d . . . . .
C33 C 0.8130(5) 0.4383(3) 0.44573(12) 0.0263(9) Uani 1 1 d . . . . .
C34 C 0.8333(5) 0.5250(3) 0.44880(12) 0.0275(10) Uani 1 1 d . . . . .
H34A H 0.905171 0.544521 0.459565 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7475(5) 0.5818(3) 0.43596(11) 0.0249(9) Uani 1 1 d . . . . .
C36 C 0.7795(5) 0.6763(3) 0.43823(12) 0.0291(10) Uani 1 1 d . . . . .
C37 C 0.6266(10) 1.0361(7) 0.4504(2) 0.084(2) Uani 1 1 d . . . . .
C38 C 0.5252(7) 1.0118(4) 0.42405(15) 0.0490(15) Uani 1 1 d . . . . .
C39 C 0.4047(8) 1.0341(5) 0.43066(17) 0.0565(18) Uani 1 1 d . . . . .
H39A H 0.388114 1.064502 0.449962 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3081(6) 1.0114(4) 0.40862(15) 0.0420(13) Uani 1 1 d . . . . .
C41 C 0.1767(8) 1.0395(5) 0.4169(2) 0.0622(18) Uani 1 1 d . . . . .
C42 C 0.1834(7) 0.9726(5) 0.26809(19) 0.0575(17) Uani 1 1 d . . . . .
C43 C 0.3041(5) 0.9790(4) 0.28943(14) 0.0356(12) Uani 1 1 d . . . . .
C44 C 0.3941(6) 1.0348(4) 0.27896(15) 0.0402(13) Uani 1 1 d . . . . .
H44A H 0.384074 1.061708 0.258314 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4982(5) 1.0508(3) 0.29885(14) 0.0309(10) Uani 1 1 d . . . . .
C46 C 0.5899(6) 1.1181(3) 0.28694(15) 0.0368(11) Uani 1 1 d . . . . .
C47 C 0.2120(5) 0.6727(4) 0.31698(14) 0.0343(11) Uani 1 1 d . . . . .
C48 C 0.3166(4) 0.7370(3) 0.31404(12) 0.0258(9) Uani 1 1 d . . . . .
C49 C 0.3762(5) 0.7402(4) 0.28377(13) 0.0326(11) Uani 1 1 d . . . . .
H49A H 0.349074 0.705744 0.266178 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4762(5) 0.7941(3) 0.27904(12) 0.0279(10) Uani 1 1 d . . . . .
C51 C 0.5425(6) 0.7887(4) 0.24526(14) 0.0395(12) Uani 1 1 d . . . . .
F20A F 0.164(3) 1.0613(16) 0.4496(5) 0.100(7) Uani 0.391(11) 1 d D U P A 2
F21A F 0.141(4) 1.0970(17) 0.3986(6) 0.096(7) Uani 0.391(11) 1 d D U P A 2
F19A F 0.092(3) 0.9744(16) 0.4141(7) 0.068(4) Uani 0.391(11) 1 d D U P A 2
F4A F 0.970(3) 0.3360(16) 0.4368(5) 0.073(6) Uani 0.391(11) 1 d D U P A 2
F5A F 1.003(3) 0.4198(18) 0.4774(6) 0.061(6) Uani 0.391(11) 1 d D U P A 2
F6A F 0.870(3) 0.3248(18) 0.4807(6) 0.070(6) Uani 0.391(11) 1 d D U P A 2
F15A F 1.0239(18) 0.5321(14) 0.3723(4) 0.075(5) Uani 0.391(11) 1 d D U P A 2
F14A F 1.0671(16) 0.4432(11) 0.3357(4) 0.059(4) Uani 0.391(11) 1 d D U P A 2
F13A F 0.943(3) 0.5407(18) 0.3230(6) 0.057(5) Uani 0.391(11) 1 d D U P A 2
F25A F 0.2142(19) 0.9655(15) 0.2340(4) 0.091(6) Uani 0.391(11) 1 d D U P A 2
F27A F 0.111(2) 1.0286(13) 0.2702(6) 0.105(6) Uani 0.391(11) 1 d D U P A 2
F26A F 0.130(4) 0.8972(14) 0.2725(10) 0.083(7) Uani 0.391(11) 1 d D . P A 2
F17A F 0.708(3) 0.158(2) 0.3773(6) 0.052(4) Uani 0.391(11) 1 d D U P A 2
F29A F 0.590(2) 1.1861(16) 0.3116(4) 0.042(3) Uani 0.391(11) 1 d D U P A 2
F18A F 0.865(3) 0.169(2) 0.3470(7) 0.058(5) Uani 0.391(11) 1 d D U P A 2
F30A F 0.561(2) 1.1562(13) 0.2595(4) 0.065(5) Uani 0.391(11) 1 d D U P A 2
F16A F 0.878(3) 0.195(3) 0.3992(7) 0.074(6) Uani 0.391(11) 1 d D U P A 2
F28A F 0.705(4) 1.098(3) 0.2882(8) 0.045(5) Uani 0.391(11) 1 d D U P A 2
F2A F 0.857(4) 0.695(4) 0.4611(12) 0.045(6) Uani 0.391(11) 1 d D U P A 2
F3A F 0.670(3) 0.720(3) 0.4458(11) 0.034(4) Uani 0.391(11) 1 d D U P A 2
F1A F 0.807(4) 0.705(4) 0.4089(10) 0.040(6) Uani 0.391(11) 1 d D U P A 2
O1W O -0.109(2) 0.8859(13) 0.4377(5) 0.059(5) Uiso 0.25 1 d . . P . .
H1WC H -0.159642 0.925960 0.440128 0.071 Uiso 0.25 1 d R U P . .
H1WD H -0.037702 0.906960 0.434818 0.071 Uiso 0.25 1 d R U P . .
O2W O -0.034(2) 1.1241(16) 0.5003(7) 0.080(7) Uiso 0.25 1 d . . P . .
H2WC H 0.017595 1.111281 0.485547 0.095 Uiso 0.25 1 d R U P . .
H2WD H 0.003175 1.124331 0.519397 0.095 Uiso 0.25 1 d R U P . .


_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
Gd01 O13 2.373(3) . ?
Gd01 O14 2.373(3) . ?
Gd01 O11 2.379(3) . ?
Gd01 O12 2.379(3) . ?
Gd01 O9 2.417(3) . ?
Gd01 O2 2.421(3) . ?
Gd01 O10 2.438(3) . ?
Gd01 N6 2.628(4) . ?
Gd01 N4 2.741(4) . ?
Gd02 O8 2.352(3) . ?
Gd02 O3 2.362(4) . ?
Gd02 O4 2.377(4) . ?
Gd02 O5 2.412(3) . ?
Gd02 O7 2.422(4) . ?
Gd02 O1 2.435(3) . ?
Gd02 O6 2.437(3) . ?
Gd02 N5 2.592(4) . ?
Gd02 N3 2.735(4) . ?
O1 N1 1.280(5) . ?
O2 N2 1.286(5) . ?
O3 C40 1.251(7) . ?
O4 C38 1.243(7) . ?
O5 C48 1.256(6) . ?
O6 C50 1.243(6) . ?
O7 C43 1.243(6) . ?
O8 C45 1.246(6) . ?
O9 C35 1.254(6) . ?
O10 C33 1.246(6) . ?
O11 C30 1.261(6) . ?
O12 C28 1.243(6) . ?
O13 C23 1.259(6) . ?
O14 C25 1.245(6) . ?
F1 C36 1.38(2) . ?
F2 C36 1.27(2) . ?
F3 C36 1.38(2) . ?
F4 C32 1.318(14) . ?
F5 C32 1.305(15) . ?
F6 C32 1.305(14) . ?
F7 C22 1.332(7) . ?
F8 C22 1.332(7) . ?
F9 C22 1.329(6) . ?
F10 C26 1.317(16) . ?
F10A C26 1.214(17) . ?
F11 C26 1.416(13) . ?
F11A C26 1.475(18) . ?
F12 C26 1.235(13) . ?
F12A C26 1.30(2) . ?
F13 C31 1.268(12) . ?
F14 C31 1.399(12) . ?
F15 C31 1.297(16) . ?
F16 C27 1.412(15) . ?
F17 C27 1.248(19) . ?
F18 C27 1.294(16) . ?
F19 C41 1.306(14) . ?
F20 C41 1.389(18) . ?
F21 C41 1.241(18) . ?
F22 C37 1.282(14) . ?
F22A C37 1.35(2) . ?
F23 C37 1.234(18) . ?
F23A C37 1.142(18) . ?
F24 C37 1.438(17) . ?
F24A C37 1.54(2) . ?
F25 C42 1.408(13) . ?
F26 C42 1.283(11) . ?
F27 C42 1.291(18) . ?
F28 C46 1.246(14) . ?
F29 C46 1.387(11) . ?
F30 C46 1.341(18) . ?
F31 C51 1.316(8) . ?
F32 C51 1.333(7) . ?
F33 C51 1.323(7) . ?
F34 C47 1.343(11) . ?
F34A C47 1.250(13) . ?
F35 C47 1.272(11) . ?
F35A C47 1.247(15) . ?
F36 C47 1.342(9) . ?
F36A C47 1.378(15) . ?
N1 C15 1.348(6) . ?
N1 C17 1.506(6) . ?
N2 C15 1.346(6) . ?
N2 C16 1.509(6) . ?
N3 C1 1.336(6) . ?
N3 C4 1.347(6) . ?
N4 C1 1.338(6) . ?
N4 C2 1.345(6) . ?
N5 C9 1.344(6) . ?
N5 C5 1.352(6) . ?
N6 C14 1.337(6) . ?
N6 C10 1.339(6) . ?
C1 C15 1.466(6) . ?
C2 C3 1.398(6) . ?
C2 C10 1.486(6) . ?
C3 C4 1.380(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.483(6) . ?
C5 C6 1.385(7) . ?
C6 C7 1.390(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.384(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.383(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(6) . ?
C11 C12 1.382(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C21 1.522(7) . ?
C16 C20 1.528(7) . ?
C16 C17 1.558(7) . ?
C17 C18 1.526(7) . ?
C17 C19 1.533(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.534(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.391(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.539(7) . ?
C27 F18A 1.21(3) . ?
C27 F17A 1.40(3) . ?
C27 F16A 1.41(3) . ?
C27 C28 1.540(7) . ?
C28 C29 1.395(8) . ?
C29 C30 1.384(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.530(7) . ?
C31 F15A 1.213(16) . ?
C31 F13A 1.33(2) . ?
C31 F14A 1.385(15) . ?
C32 F4A 1.30(2) . ?
C32 F6A 1.32(2) . ?
C32 F5A 1.34(2) . ?
C32 C33 1.531(7) . ?
C33 C34 1.400(7) . ?
C34 C35 1.382(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.544(7) . ?
C36 F2A 1.25(3) . ?
C36 F1A 1.30(4) . ?
C36 F3A 1.41(3) . ?
C37 C38 1.544(10) . ?
C38 C39 1.386(11) . ?
C39 C40 1.392(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.537(10) . ?
C41 F21A 1.23(3) . ?
C41 F20A 1.36(2) . ?
C41 F19A 1.39(2) . ?
C42 F27A 1.188(18) . ?
C42 F26A 1.34(2) . ?
C42 F25A 1.412(18) . ?
C42 C43 1.541(8) . ?
C43 C44 1.391(8) . ?
C44 C45 1.382(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.543(7) . ?
C46 F30A 1.280(18) . ?
C46 F28A 1.28(3) . ?
C46 F29A 1.460(19) . ?
C47 C48 1.532(7) . ?
C48 C49 1.385(7) . ?
C49 C50 1.397(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.546(7) . ?
O1W H1WC 0.8500 . ?
O1W H1WD 0.8499 . ?
O2W H2WC 0.8497 . ?
O2W H2WD 0.8501 . ?

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
O13 Gd01 O14 71.12(11) . . ?
O13 Gd01 O11 144.52(12) . . ?
O14 Gd01 O11 130.56(12) . . ?
O13 Gd01 O12 89.36(12) . . ?
O14 Gd01 O12 75.43(12) . . ?
O11 Gd01 O12 73.66(11) . . ?
O13 Gd01 O9 99.02(11) . . ?
O14 Gd01 O9 151.43(12) . . ?
O11 Gd01 O9 72.78(11) . . ?
O12 Gd01 O9 132.36(11) . . ?
O13 Gd01 O2 70.97(11) . . ?
O14 Gd01 O2 78.26(12) . . ?
O11 Gd01 O2 134.02(11) . . ?
O12 Gd01 O2 151.17(11) . . ?
O9 Gd01 O2 73.16(11) . . ?
O13 Gd01 O10 72.06(12) . . ?
O14 Gd01 O10 127.90(12) . . ?
O11 Gd01 O10 72.77(12) . . ?
O12 Gd01 O10 68.60(12) . . ?
O9 Gd01 O10 69.78(11) . . ?
O2 Gd01 O10 121.47(12) . . ?
O13 Gd01 N6 138.98(12) . . ?
O14 Gd01 N6 68.22(12) . . ?
O11 Gd01 N6 67.32(12) . . ?
O12 Gd01 N6 75.60(12) . . ?
O9 Gd01 N6 119.44(12) . . ?
O2 Gd01 N6 105.26(12) . . ?
O10 Gd01 N6 132.14(12) . . ?
O13 Gd01 N4 135.60(12) . . ?
O14 Gd01 N4 101.52(12) . . ?
O11 Gd01 N4 73.72(12) . . ?
O12 Gd01 N4 132.35(11) . . ?
O9 Gd01 N4 66.20(11) . . ?
O2 Gd01 N4 64.71(11) . . ?
O10 Gd01 N4 130.56(11) . . ?
N6 Gd01 N4 60.14(11) . . ?
O8 Gd02 O3 91.18(13) . . ?
O8 Gd02 O4 79.71(13) . . ?
O3 Gd02 O4 72.14(14) . . ?
O8 Gd02 O5 134.77(11) . . ?
O3 Gd02 O5 93.44(13) . . ?
O4 Gd02 O5 143.91(12) . . ?
O8 Gd02 O7 71.34(12) . . ?
O3 Gd02 O7 69.66(13) . . ?
O4 Gd02 O7 130.79(14) . . ?
O5 Gd02 O7 68.36(12) . . ?
O8 Gd02 O1 150.39(11) . . ?
O3 Gd02 O1 72.20(12) . . ?
O4 Gd02 O1 72.01(12) . . ?
O5 Gd02 O1 72.10(11) . . ?
O7 Gd02 O1 121.93(12) . . ?
O8 Gd02 O6 76.71(12) . . ?
O3 Gd02 O6 141.66(12) . . ?
O4 Gd02 O6 138.13(13) . . ?
O5 Gd02 O6 72.10(11) . . ?
O7 Gd02 O6 72.00(12) . . ?
O1 Gd02 O6 131.16(11) . . ?
O8 Gd02 N5 73.46(12) . . ?
O3 Gd02 N5 141.84(13) . . ?
O4 Gd02 N5 70.85(14) . . ?
O5 Gd02 N5 122.36(12) . . ?
O7 Gd02 N5 132.41(12) . . ?
O1 Gd02 N5 104.41(12) . . ?
O6 Gd02 N5 69.50(12) . . ?
O8 Gd02 N3 131.20(12) . . ?
O3 Gd02 N3 135.58(12) . . ?
O4 Gd02 N3 99.53(13) . . ?
O5 Gd02 N3 67.45(11) . . ?
O7 Gd02 N3 129.51(12) . . ?
O1 Gd02 N3 63.92(11) . . ?
O6 Gd02 N3 72.24(12) . . ?
N5 Gd02 N3 60.87(12) . . ?
N1 O1 Gd02 132.2(3) . . ?
N2 O2 Gd01 130.8(3) . . ?
C40 O3 Gd02 135.3(4) . . ?
C38 O4 Gd02 134.3(4) . . ?
C48 O5 Gd02 133.5(3) . . ?
C50 O6 Gd02 133.4(3) . . ?
C43 O7 Gd02 132.2(4) . . ?
C45 O8 Gd02 133.9(3) . . ?
C35 O9 Gd01 131.7(3) . . ?
C33 O10 Gd01 132.3(3) . . ?
C30 O11 Gd01 133.8(3) . . ?
C28 O12 Gd01 132.7(3) . . ?
C23 O13 Gd01 135.9(3) . . ?
C25 O14 Gd01 136.6(3) . . ?
O1 N1 C15 127.5(4) . . ?
O1 N1 C17 118.7(4) . . ?
C15 N1 C17 113.3(4) . . ?
O2 N2 C15 127.6(4) . . ?
O2 N2 C16 119.1(4) . . ?
C15 N2 C16 112.7(4) . . ?
C1 N3 C4 116.7(4) . . ?
C1 N3 Gd02 124.4(3) . . ?
C4 N3 Gd02 109.2(3) . . ?
C1 N4 C2 116.7(4) . . ?
C1 N4 Gd01 124.1(3) . . ?
C2 N4 Gd01 108.8(3) . . ?
C9 N5 C5 117.2(4) . . ?
C9 N5 Gd02 122.9(3) . . ?
C5 N5 Gd02 119.6(3) . . ?
C14 N6 C10 117.5(4) . . ?
C14 N6 Gd01 122.2(3) . . ?
C10 N6 Gd01 118.4(3) . . ?
N3 C1 N4 125.3(4) . . ?
N3 C1 C15 117.1(4) . . ?
N4 C1 C15 117.6(4) . . ?
N4 C2 C3 120.9(4) . . ?
N4 C2 C10 116.1(4) . . ?
C3 C2 C10 122.9(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 H3A 121.5 . . ?
C2 C3 H3A 121.5 . . ?
N3 C4 C3 121.4(4) . . ?
N3 C4 C5 115.1(4) . . ?
C3 C4 C5 123.4(4) . . ?
N5 C5 C6 122.8(4) . . ?
N5 C5 C4 115.8(4) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C8 C7 C6 118.4(5) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
N5 C9 C8 123.4(5) . . ?
N5 C9 H9A 118.3 . . ?
C8 C9 H9A 118.3 . . ?
N6 C10 C11 123.2(4) . . ?
N6 C10 C2 115.5(4) . . ?
C11 C10 C2 121.3(4) . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
N6 C14 C13 123.1(4) . . ?
N6 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
N2 C15 N1 108.0(4) . . ?
N2 C15 C1 126.3(4) . . ?
N1 C15 C1 125.7(4) . . ?
N2 C16 C21 109.7(4) . . ?
N2 C16 C20 105.3(4) . . ?
C21 C16 C20 109.9(4) . . ?
N2 C16 C17 100.9(3) . . ?
C21 C16 C17 115.8(4) . . ?
C20 C16 C17 114.3(4) . . ?
N1 C17 C18 108.7(4) . . ?
N1 C17 C19 106.2(4) . . ?
C18 C17 C19 110.7(5) . . ?
N1 C17 C16 100.6(4) . . ?
C18 C17 C16 115.6(4) . . ?
C19 C17 C16 114.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F9 C22 F8 107.3(5) . . ?
F9 C22 F7 107.3(5) . . ?
F8 C22 F7 105.9(5) . . ?
F9 C22 C23 114.3(4) . . ?
F8 C22 C23 111.5(4) . . ?
F7 C22 C23 110.2(5) . . ?
O13 C23 C24 128.1(4) . . ?
O13 C23 C22 114.2(4) . . ?
C24 C23 C22 117.7(4) . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
O14 C25 C24 127.9(4) . . ?
O14 C25 C26 114.6(4) . . ?
C24 C25 C26 117.5(5) . . ?
F10A C26 F12A 115.8(15) . . ?
F12 C26 F10 112.3(12) . . ?
F12 C26 F11 105.6(9) . . ?
F10 C26 F11 102.7(11) . . ?
F10A C26 F11A 103.0(12) . . ?
F12A C26 F11A 99.8(13) . . ?
F10A C26 C25 116.1(10) . . ?
F12 C26 C25 113.1(9) . . ?
F12A C26 C25 114.4(13) . . ?
F10 C26 C25 114.0(11) . . ?
F11 C26 C25 108.2(8) . . ?
F11A C26 C25 104.7(11) . . ?
F17 C27 F18 114.3(15) . . ?
F18A C27 F17A 109.3(18) . . ?
F18A C27 F16A 108(2) . . ?
F17A C27 F16A 97.0(15) . . ?
F17 C27 F16 105.4(14) . . ?
F18 C27 F16 102.8(11) . . ?
F18A C27 C28 122.4(15) . . ?
F17 C27 C28 114.5(14) . . ?
F18 C27 C28 112.0(10) . . ?
F17A C27 C28 111.2(15) . . ?
F16A C27 C28 105.6(18) . . ?
F16 C27 C28 106.6(9) . . ?
O12 C28 C29 128.7(5) . . ?
O12 C28 C27 115.5(5) . . ?
C29 C28 C27 115.8(5) . . ?
C30 C29 C28 122.4(5) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
O11 C30 C29 127.6(5) . . ?
O11 C30 C31 113.6(5) . . ?
C29 C30 C31 118.7(5) . . ?
F13 C31 F15 110.8(11) . . ?
F15A C31 F13A 113.6(16) . . ?
F15A C31 F14A 107.0(11) . . ?
F13A C31 F14A 101.5(12) . . ?
F13 C31 F14 103.4(8) . . ?
F15 C31 F14 103.2(11) . . ?
F15A C31 C30 113.3(11) . . ?
F13 C31 C30 116.4(8) . . ?
F15 C31 C30 111.7(12) . . ?
F13A C31 C30 109.7(16) . . ?
F14A C31 C30 111.1(9) . . ?
F14 C31 C30 110.2(7) . . ?
F6 C32 F5 107.4(11) . . ?
F6 C32 F4 107.4(12) . . ?
F5 C32 F4 106.6(11) . . ?
F4A C32 F6A 106.3(15) . . ?
F4A C32 F5A 106.6(17) . . ?
F6A C32 F5A 103.8(15) . . ?
F4A C32 C33 115.2(13) . . ?
F6 C32 C33 108.7(9) . . ?
F5 C32 C33 112.9(10) . . ?
F4 C32 C33 113.6(12) . . ?
F6A C32 C33 110.7(16) . . ?
F5A C32 C33 113.3(16) . . ?
O10 C33 C34 127.4(5) . . ?
O10 C33 C32 115.3(5) . . ?
C34 C33 C32 117.2(4) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
O9 C35 C34 128.7(5) . . ?
O9 C35 C36 113.4(4) . . ?
C34 C35 C36 117.8(4) . . ?
F2A C36 F1A 114(3) . . ?
F2 C36 F3 108.4(16) . . ?
F2 C36 F1 108.5(17) . . ?
F3 C36 F1 102.4(14) . . ?
F2A C36 F3A 106(3) . . ?
F1A C36 F3A 104(2) . . ?
F2A C36 C35 115(3) . . ?
F2 C36 C35 115.2(17) . . ?
F1A C36 C35 110(3) . . ?
F3 C36 C35 109.0(17) . . ?
F1 C36 C35 112.5(16) . . ?
F3A C36 C35 108(2) . . ?
F23 C37 F22 116.5(13) . . ?
F23A C37 F22A 115.7(18) . . ?
F23 C37 F24 105.2(13) . . ?
F22 C37 F24 100.0(11) . . ?
F23A C37 C38 120.2(13) . . ?
F23 C37 C38 113.1(12) . . ?
F22 C37 C38 114.4(11) . . ?
F22A C37 C38 115.6(13) . . ?
F24 C37 C38 105.5(9) . . ?
F23A C37 F24A 102.1(14) . . ?
F22A C37 F24A 94.0(14) . . ?
C38 C37 F24A 103.0(11) . . ?
O4 C38 C39 128.9(6) . . ?
O4 C38 C37 113.6(7) . . ?
C39 C38 C37 117.5(6) . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
O3 C40 C39 128.0(6) . . ?
O3 C40 C41 113.9(6) . . ?
C39 C40 C41 118.1(6) . . ?
F21 C41 F19 113.7(14) . . ?
F21A C41 F20A 109.8(17) . . ?
F21A C41 F19A 108.0(19) . . ?
F20A C41 F19A 100.5(16) . . ?
F21 C41 F20 107.7(13) . . ?
F19 C41 F20 103.4(11) . . ?
F21A C41 C40 112(2) . . ?
F21 C41 C40 110.3(13) . . ?
F19 C41 C40 112.9(11) . . ?
F20A C41 C40 113.7(14) . . ?
F19A C41 C40 112.4(17) . . ?
F20 C41 C40 108.4(12) . . ?
F26 C42 F27 111.5(13) . . ?
F27A C42 F26A 112.0(19) . . ?
F26 C42 F25 103.6(8) . . ?
F27 C42 F25 104.2(11) . . ?
F27A C42 F25A 107.5(12) . . ?
F26A C42 F25A 99.7(16) . . ?
F27A C42 C43 117.4(13) . . ?
F26 C42 C43 115.9(8) . . ?
F27 C42 C43 112.9(14) . . ?
F26A C42 C43 110(2) . . ?
F25 C42 C43 107.5(8) . . ?
F25A C42 C43 108.3(10) . . ?
O7 C43 C44 128.0(5) . . ?
O7 C43 C42 114.0(5) . . ?
C44 C43 C42 117.9(5) . . ?
C45 C44 C43 120.8(5) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
O8 C45 C44 128.3(5) . . ?
O8 C45 C46 113.5(5) . . ?
C44 C45 C46 118.2(5) . . ?
F30A C46 F28A 112(2) . . ?
F28 C46 F30 112.2(14) . . ?
F28 C46 F29 108.1(9) . . ?
F30 C46 F29 103.5(11) . . ?
F30A C46 F29A 102.7(12) . . ?
F28A C46 F29A 100.2(18) . . ?
F28 C46 C45 112.0(10) . . ?
F30A C46 C45 116.4(12) . . ?
F28A C46 C45 116(3) . . ?
F30 C46 C45 108.8(16) . . ?
F29 C46 C45 111.8(8) . . ?
F29A C46 C45 107.1(13) . . ?
F35A C47 F34A 114.4(12) . . ?
F35 C47 F36 108.4(8) . . ?
F35 C47 F34 106.9(9) . . ?
F36 C47 F34 102.1(7) . . ?
F35A C47 F36A 104.9(11) . . ?
F34A C47 F36A 104.0(10) . . ?
F35A C47 C48 108.8(11) . . ?
F34A C47 C48 115.0(9) . . ?
F35 C47 C48 112.1(7) . . ?
F36 C47 C48 112.7(6) . . ?
F34 C47 C48 113.9(6) . . ?
F36A C47 C48 108.9(9) . . ?
O5 C48 C49 129.3(5) . . ?
O5 C48 C47 113.5(4) . . ?
C49 C48 C47 117.1(4) . . ?
C48 C49 C50 121.5(5) . . ?
C48 C49 H49A 119.2 . . ?
C50 C49 H49A 119.2 . . ?
O6 C50 C49 128.8(5) . . ?
O6 C50 C51 113.4(5) . . ?
C49 C50 C51 117.7(5) . . ?
F31 C51 F33 106.8(5) . . ?
F31 C51 F32 107.2(5) . . ?
F33 C51 F32 107.1(5) . . ?
F31 C51 C50 111.1(5) . . ?
F33 C51 C50 110.8(5) . . ?
F32 C51 C50 113.5(5) . . ?
H1WC O1W H1WD 108.2 . . ?
H2WC O2W H2WD 108.2 . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_5Er
_database_code_depnum_ccdc_archive 'CCDC 1875275'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Er F18 N6 O8'
_chemical_formula_weight         1177.87

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.900(4)
_cell_length_b                   21.300(7)
_cell_length_c                   16.658(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.508(6)
_cell_angle_gamma                90
_cell_volume                     4222(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2877
_cell_measurement_theta_min      2.269
_cell_measurement_theta_max      21.364

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.125
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30593
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7406
_reflns_number_gt                5159
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+(0.0773P)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         7406
_refine_ls_number_parameters     731
_refine_ls_number_restraints     946
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.034
_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
Er01 Er 0.30587(4) 0.36025(2) 0.25242(2) 0.01637(17) Uani 1 1 d . . . . .
F1 F -0.0553(5) 0.4534(3) 0.0560(4) 0.0438(16) Uani 1 1 d . . . . .
F2 F -0.0346(6) 0.3560(3) 0.0822(4) 0.0455(18) Uani 1 1 d . . . . .
F3 F 0.0588(6) 0.3985(4) -0.0112(4) 0.062(2) Uani 1 1 d . . . . .
F4 F 0.2353(12) 0.6046(5) 0.1158(8) 0.074(4) Uani 0.810(17) 1 d D U P A 1
F4A F 0.329(4) 0.583(2) 0.238(2) 0.053(7) Uani 0.190(17) 1 d D U P A 2
F5 F 0.2574(14) 0.5940(5) 0.2402(6) 0.077(4) Uani 0.810(17) 1 d D U P A 1
F5A F 0.354(4) 0.581(2) 0.113(3) 0.060(8) Uani 0.190(17) 1 d D U P A 2
F6 F 0.3922(8) 0.5758(5) 0.1622(10) 0.073(4) Uani 0.810(17) 1 d D U P A 1
F6A F 0.198(3) 0.608(2) 0.158(3) 0.057(8) Uani 0.190(17) 1 d D U P A 2
F7 F 0.3254(12) 0.3117(9) -0.0364(18) 0.052(4) Uani 0.810(17) 1 d D U P A 1
F7A F 0.503(4) 0.301(2) -0.020(3) 0.041(7) Uani 0.190(17) 1 d D U P A 2
F8 F 0.4436(13) 0.2366(5) -0.0354(8) 0.066(4) Uani 0.810(17) 1 d D U P A 1
F8A F 0.327(5) 0.310(3) -0.028(9) 0.043(9) Uani 0.190(17) 1 d D U P A 2
F9 F 0.4987(10) 0.3306(6) -0.0163(8) 0.054(3) Uani 0.810(17) 1 d D U P A 1
F9A F 0.403(4) 0.221(2) -0.032(3) 0.036(7) Uani 0.190(17) 1 d D U P A 2
F10 F 0.5210(13) 0.1247(7) 0.2091(11) 0.081(5) Uani 0.810(17) 1 d D U P A 1
F10A F 0.514(8) 0.169(6) 0.334(3) 0.052(10) Uani 0.190(17) 1 d D U P A 2
F11 F 0.4869(15) 0.1634(12) 0.3252(8) 0.059(5) Uani 0.810(17) 1 d D U P A 1
F11A F 0.621(5) 0.177(3) 0.235(4) 0.054(9) Uani 0.190(17) 1 d D U P A 2
F12 F 0.6270(10) 0.1947(7) 0.2586(8) 0.051(3) Uani 0.810(17) 1 d D U P A 1
F12A F 0.476(5) 0.121(3) 0.226(5) 0.063(10) Uani 0.190(17) 1 d D U P A 2
F13 F 0.0081(10) 0.1911(5) 0.3036(7) 0.047(3) Uani 0.810(17) 1 d D U P A 1
F13A F -0.042(7) 0.241(4) 0.180(3) 0.040(9) Uani 0.190(17) 1 d D U P A 2
F14 F -0.1292(11) 0.2523(8) 0.2771(9) 0.051(4) Uani 0.810(17) 1 d D U P A 1
F14A F 0.029(4) 0.182(2) 0.268(3) 0.040(8) Uani 0.190(17) 1 d D U P A 2
F15 F -0.0143(15) 0.2273(10) 0.1855(7) 0.051(4) Uani 0.810(17) 1 d D U P A 1
F15A F -0.114(5) 0.236(3) 0.294(4) 0.040(8) Uani 0.190(17) 1 d D U P A 2
F16 F -0.0894(5) 0.4377(3) 0.4155(4) 0.0435(17) Uani 1 1 d . . . . .
F17 F 0.0253(7) 0.5060(3) 0.3707(4) 0.057(2) Uani 1 1 d . . . . .
F18 F 0.0745(6) 0.4479(4) 0.4686(4) 0.0516(19) Uani 1 1 d . . . . .
O1 O 0.6202(7) 0.5812(4) 0.2933(5) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.4951(5) 0.3806(3) 0.2262(4) 0.0207(14) Uani 1 1 d . . . . .
O3 O 0.4026(5) 0.2645(3) 0.2621(4) 0.0211(14) Uani 1 1 d . . . . .
O4 O 0.3464(6) 0.3279(3) 0.1214(4) 0.0250(15) Uani 1 1 d . . . . .
O5 O 0.1552(6) 0.2879(3) 0.2644(4) 0.0193(13) Uani 1 1 d . . . . .
O6 O 0.1682(5) 0.4143(3) 0.3219(4) 0.0211(14) Uani 1 1 d . . . . .
O7 O 0.3117(5) 0.4640(3) 0.2045(4) 0.0220(14) Uani 1 1 d . . . . .
O8 O 0.1557(6) 0.3765(3) 0.1565(4) 0.0254(15) Uani 1 1 d . . . . .
N1 N 0.6063(7) 0.5292(4) 0.2576(5) 0.0262(18) Uani 1 1 d . . . . .
N2 N 0.5495(6) 0.4341(3) 0.2284(4) 0.0168(16) Uani 1 1 d . . . . .
N3 N 0.4488(7) 0.5365(4) 0.3860(5) 0.0221(18) Uani 1 1 d . . . . .
N4 N 0.4010(6) 0.4307(4) 0.3617(4) 0.0179(16) Uani 1 1 d . . . . .
C11 C 0.4002(12) 0.6509(5) 0.4549(7) 0.046(3) Uani 1 1 d . . . . .
H11A H 0.422221 0.649987 0.401427 0.055 Uiso 1 1 calc R U . . .
N6 N 0.3026(6) 0.3227(4) 0.3992(4) 0.0198(16) Uani 1 1 d . . . . .
C1 C 0.4540(8) 0.4839(4) 0.3451(5) 0.0170(18) Uani 1 1 d . . . . .
C2 C 0.3877(8) 0.5352(5) 0.4546(6) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.3428(8) 0.4808(5) 0.4827(5) 0.022(2) Uani 1 1 d . . . . .
H3A H 0.307147 0.479505 0.532190 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3516(8) 0.4274(5) 0.4355(5) 0.021(2) Uani 1 1 d . . . . .
C5 C 0.3122(8) 0.3643(4) 0.4585(6) 0.0205(19) Uani 1 1 d . . . . .
C6 C 0.2954(9) 0.3491(5) 0.5390(6) 0.029(2) Uani 1 1 d . . . . .
H6A H 0.302113 0.379288 0.579080 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2684(9) 0.2875(5) 0.5570(6) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.256236 0.275690 0.609931 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2595(10) 0.2444(5) 0.4975(6) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.242750 0.202722 0.509077 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2758(9) 0.2634(5) 0.4199(6) 0.027(2) Uani 1 1 d . . . . .
H9A H 0.267851 0.233807 0.379227 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3767(8) 0.5965(5) 0.4947(6) 0.027(2) Uani 1 1 d . . . . .
N5 N 0.3464(7) 0.5954(4) 0.5727(5) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.3385(10) 0.6500(5) 0.6100(6) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.315815 0.650184 0.663303 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3621(10) 0.7068(6) 0.5740(7) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.358477 0.743978 0.603196 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3910(12) 0.7075(6) 0.4951(8) 0.056(4) Uani 1 1 d . . . . .
H14A H 0.404127 0.745279 0.468762 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5321(8) 0.4825(4) 0.2771(5) 0.0172(18) Uani 1 1 d . . . . .
C16 C 0.6919(9) 0.5067(5) 0.1983(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.6301(8) 0.4487(5) 0.1621(6) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.7050(10) 0.3909(5) 0.1485(7) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.757111 0.399526 0.106250 0.061 Uiso 1 1 calc R U . . .
H18B H 0.745743 0.381437 0.197040 0.061 Uiso 1 1 calc R U . . .
H18C H 0.658977 0.355646 0.133819 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5599(10) 0.4624(6) 0.0885(6) 0.037(3) Uani 1 1 d . . . . .
H19A H 0.608287 0.472038 0.044345 0.056 Uiso 1 1 calc R U . . .
H19B H 0.515000 0.426345 0.075418 0.056 Uiso 1 1 calc R U . . .
H19C H 0.511801 0.497601 0.098852 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7180(11) 0.5588(5) 0.1401(7) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.772660 0.544473 0.102185 0.065 Uiso 1 1 calc R U . . .
H20B H 0.650586 0.570865 0.112080 0.065 Uiso 1 1 calc R U . . .
H20C H 0.747509 0.594234 0.169000 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7948(9) 0.4895(6) 0.2478(6) 0.040(3) Uani 1 1 d . . . . .
H21A H 0.852969 0.474654 0.213022 0.060 Uiso 1 1 calc R U . . .
H21B H 0.821029 0.525842 0.276477 0.060 Uiso 1 1 calc R U . . .
H21C H 0.775724 0.457106 0.285394 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4144(11) 0.2886(6) 0.0014(6) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.4011(9) 0.2830(5) 0.0909(6) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.4518(10) 0.2340(5) 0.1307(6) 0.037(3) Uani 1 1 d . . . . .
H24A H 0.488758 0.203352 0.101126 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4495(9) 0.2287(5) 0.2145(6) 0.027(2) Uani 1 1 d . . . . .
C26 C 0.5199(11) 0.1763(5) 0.2524(7) 0.038(2) Uani 1 1 d . . . . .
C27 C -0.0205(9) 0.2405(5) 0.2617(6) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.0569(8) 0.2962(5) 0.2837(5) 0.0218(18) Uani 1 1 d . . . . .
C29 C 0.0085(9) 0.3475(5) 0.3224(6) 0.026(2) Uani 1 1 d . . . . .
H29A H -0.067811 0.346390 0.333993 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0705(9) 0.4005(5) 0.3443(6) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.0196(9) 0.4489(5) 0.3994(6) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.2828(11) 0.5688(5) 0.1698(8) 0.041(2) Uani 1 1 d . . . . .
C33 C 0.2486(8) 0.5007(5) 0.1668(6) 0.0229(19) Uani 1 1 d . . . . .
C34 C 0.1511(9) 0.4848(5) 0.1240(7) 0.035(3) Uani 1 1 d . . . . .
H34A H 0.110167 0.516105 0.098188 0.042 Uiso 1 1 calc R U . . .
C35 C 0.1142(9) 0.4228(5) 0.1194(5) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.0212(9) 0.4070(5) 0.0614(6) 0.029(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
Er01 O6 2.320(6) . ?
Er01 O2 2.338(6) . ?
Er01 O4 2.343(6) . ?
Er01 O3 2.346(6) . ?
Er01 O7 2.351(6) . ?
Er01 O5 2.373(6) . ?
Er01 O8 2.411(7) . ?
Er01 N6 2.574(7) . ?
Er01 N4 2.611(8) . ?
F1 C36 1.347(12) . ?
F2 C36 1.322(12) . ?
F3 C36 1.307(12) . ?
F4 C32 1.305(14) . ?
F4A C32 1.30(3) . ?
F5 C32 1.327(15) . ?
F5A C32 1.30(3) . ?
F6 C32 1.318(15) . ?
F6A C32 1.32(3) . ?
F7 C22 1.32(2) . ?
F7A C22 1.15(4) . ?
F8 C22 1.312(15) . ?
F8A C22 1.24(6) . ?
F9 C22 1.378(17) . ?
F9A C22 1.55(4) . ?
F10 C26 1.314(16) . ?
F10A C26 1.37(6) . ?
F11 C26 1.307(18) . ?
F11A C26 1.25(5) . ?
F12 C26 1.336(17) . ?
F12A C26 1.36(5) . ?
F13 C27 1.305(14) . ?
F13A C27 1.39(5) . ?
F14 C27 1.344(15) . ?
F14A C27 1.38(4) . ?
F15 C27 1.303(17) . ?
F15A C27 1.24(5) . ?
F16 C31 1.349(12) . ?
F17 C31 1.310(12) . ?
F18 C31 1.320(12) . ?
O1 N1 1.267(10) . ?
O2 N2 1.311(9) . ?
O3 C25 1.238(11) . ?
O4 C23 1.266(12) . ?
O5 C28 1.229(11) . ?
O6 C30 1.259(12) . ?
O7 C33 1.250(11) . ?
O8 C35 1.263(12) . ?
N1 C15 1.371(12) . ?
N1 C16 1.505(12) . ?
N2 C15 1.329(11) . ?
N2 C17 1.502(11) . ?
N3 C1 1.312(12) . ?
N3 C2 1.361(12) . ?
N4 C1 1.326(11) . ?
N4 C4 1.369(11) . ?
C11 C10 1.367(15) . ?
C11 C14 1.384(16) . ?
C11 H11A 0.9300 . ?
N6 C5 1.331(12) . ?
N6 C9 1.347(12) . ?
C1 C15 1.472(12) . ?
C2 C3 1.361(13) . ?
C2 C10 1.472(13) . ?
C3 C4 1.389(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.475(13) . ?
C5 C6 1.394(13) . ?
C6 C7 1.385(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.354(15) . ?
C7 H7A 0.9300 . ?
C8 C9 1.370(14) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N5 1.351(12) . ?
N5 C12 1.323(13) . ?
C12 C13 1.380(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.362(16) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C20 1.508(14) . ?
C16 C21 1.516(15) . ?
C16 C17 1.556(14) . ?
C17 C19 1.506(14) . ?
C17 C18 1.537(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.506(14) . ?
C23 C24 1.373(15) . ?
C24 C25 1.401(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.529(15) . ?
C27 C28 1.544(14) . ?
C28 C29 1.396(14) . ?
C29 C30 1.395(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.510(14) . ?
C32 C33 1.507(15) . ?
C33 C34 1.398(14) . ?
C34 C35 1.392(14) . ?
C34 H34A 0.9300 . ?
C35 C36 1.500(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
O6 Er01 O2 133.4(2) . . ?
O6 Er01 O4 139.7(2) . . ?
O2 Er01 O4 71.0(2) . . ?
O6 Er01 O3 138.1(2) . . ?
O2 Er01 O3 72.6(2) . . ?
O4 Er01 O3 72.7(2) . . ?
O6 Er01 O7 74.1(2) . . ?
O2 Er01 O7 74.4(2) . . ?
O4 Er01 O7 87.4(2) . . ?
O3 Er01 O7 145.5(2) . . ?
O6 Er01 O5 75.1(2) . . ?
O2 Er01 O5 149.9(2) . . ?
O4 Er01 O5 92.8(2) . . ?
O3 Er01 O5 78.5(2) . . ?
O7 Er01 O5 131.6(2) . . ?
O6 Er01 O8 74.8(2) . . ?
O2 Er01 O8 124.0(2) . . ?
O4 Er01 O8 65.3(2) . . ?
O3 Er01 O8 122.0(2) . . ?
O7 Er01 O8 70.4(2) . . ?
O5 Er01 O8 66.0(2) . . ?
O6 Er01 N6 70.3(2) . . ?
O2 Er01 N6 104.9(2) . . ?
O4 Er01 N6 143.0(2) . . ?
O3 Er01 N6 71.1(2) . . ?
O7 Er01 N6 128.0(2) . . ?
O5 Er01 N6 72.6(2) . . ?
O8 Er01 N6 131.1(2) . . ?
O6 Er01 N4 70.8(2) . . ?
O2 Er01 N4 67.1(2) . . ?
O4 Er01 N4 136.7(2) . . ?
O3 Er01 N4 104.0(2) . . ?
O7 Er01 N4 71.5(2) . . ?
O5 Er01 N4 129.6(2) . . ?
O8 Er01 N4 134.0(2) . . ?
N6 Er01 N4 61.7(2) . . ?
N2 O2 Er01 129.2(5) . . ?
C25 O3 Er01 135.7(6) . . ?
C23 O4 Er01 135.0(7) . . ?
C28 O5 Er01 130.5(6) . . ?
C30 O6 Er01 133.7(6) . . ?
C33 O7 Er01 137.6(6) . . ?
C35 O8 Er01 136.1(7) . . ?
O1 N1 C15 127.2(8) . . ?
O1 N1 C16 120.0(8) . . ?
C15 N1 C16 111.4(8) . . ?
O2 N2 C15 127.7(7) . . ?
O2 N2 C17 118.5(7) . . ?
C15 N2 C17 113.1(8) . . ?
C1 N3 C2 116.5(8) . . ?
C1 N4 C4 116.1(8) . . ?
C1 N4 Er01 123.3(6) . . ?
C4 N4 Er01 114.1(6) . . ?
C10 C11 C14 119.1(11) . . ?
C10 C11 H11A 120.5 . . ?
C14 C11 H11A 120.5 . . ?
C5 N6 C9 116.9(8) . . ?
C5 N6 Er01 119.7(6) . . ?
C9 N6 Er01 122.7(6) . . ?
N3 C1 N4 126.6(8) . . ?
N3 C1 C15 116.7(8) . . ?
N4 C1 C15 116.6(8) . . ?
C3 C2 N3 121.3(9) . . ?
C3 C2 C10 124.2(9) . . ?
N3 C2 C10 114.5(8) . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
N4 C4 C3 120.1(8) . . ?
N4 C4 C5 114.9(8) . . ?
C3 C4 C5 125.0(8) . . ?
N6 C5 C6 123.2(9) . . ?
N6 C5 C4 116.0(8) . . ?
C6 C5 C4 120.6(8) . . ?
C7 C6 C5 117.6(9) . . ?
C7 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
C8 C7 C6 120.1(10) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 118.6(10) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
N6 C9 C8 123.7(10) . . ?
N6 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
N5 C10 C11 122.6(9) . . ?
N5 C10 C2 116.6(9) . . ?
C11 C10 C2 120.8(9) . . ?
C12 N5 C10 117.3(9) . . ?
N5 C12 C13 123.4(10) . . ?
N5 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C11 118.7(12) . . ?
C13 C14 H14A 120.7 . . ?
C11 C14 H14A 120.7 . . ?
N2 C15 N1 108.3(8) . . ?
N2 C15 C1 126.1(8) . . ?
N1 C15 C1 125.4(8) . . ?
N1 C16 C20 109.4(9) . . ?
N1 C16 C21 105.5(8) . . ?
C20 C16 C21 110.9(9) . . ?
N1 C16 C17 100.8(7) . . ?
C20 C16 C17 115.8(9) . . ?
C21 C16 C17 113.3(9) . . ?
N2 C17 C19 106.6(8) . . ?
N2 C17 C18 108.5(8) . . ?
C19 C17 C18 110.7(9) . . ?
N2 C17 C16 100.5(7) . . ?
C19 C17 C16 114.7(9) . . ?
C18 C17 C16 114.8(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F7A C22 F8A 124(6) . . ?
F8 C22 F7 107.8(14) . . ?
F8 C22 F9 104.5(11) . . ?
F7 C22 F9 103.7(13) . . ?
F7A C22 C23 115(3) . . ?
F8A C22 C23 109(6) . . ?
F8 C22 C23 115.2(11) . . ?
F7 C22 C23 114.3(15) . . ?
F9 C22 C23 110.3(10) . . ?
F7A C22 F9A 101(2) . . ?
F8A C22 F9A 98(4) . . ?
C23 C22 F9A 106(2) . . ?
O4 C23 C24 127.3(10) . . ?
O4 C23 C22 113.3(10) . . ?
C24 C23 C22 119.3(9) . . ?
C23 C24 C25 121.9(10) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
O3 C25 C24 127.0(10) . . ?
O3 C25 C26 115.7(9) . . ?
C24 C25 C26 117.0(9) . . ?
F11 C26 F10 109.8(15) . . ?
F11 C26 F12 106.5(12) . . ?
F10 C26 F12 105.9(11) . . ?
F11A C26 F12A 108(3) . . ?
F11A C26 F10A 107(4) . . ?
F12A C26 F10A 101(4) . . ?
F11A C26 C25 115(3) . . ?
F11 C26 C25 111.6(14) . . ?
F10 C26 C25 113.0(12) . . ?
F12 C26 C25 109.6(11) . . ?
F12A C26 C25 107(4) . . ?
F10A C26 C25 117(5) . . ?
F15 C27 F13 109.3(11) . . ?
F15 C27 F14 106.7(12) . . ?
F13 C27 F14 107.2(10) . . ?
F15A C27 F14A 107(3) . . ?
F15A C27 F13A 106(4) . . ?
F14A C27 F13A 99(3) . . ?
F15A C27 C28 119(4) . . ?
F15 C27 C28 111.0(13) . . ?
F13 C27 C28 109.9(10) . . ?
F14 C27 C28 112.6(12) . . ?
F14A C27 C28 115(2) . . ?
F13A C27 C28 109(5) . . ?
O5 C28 C29 129.2(10) . . ?
O5 C28 C27 113.2(9) . . ?
C29 C28 C27 117.6(9) . . ?
C30 C29 C28 122.3(10) . . ?
C30 C29 H29A 118.9 . . ?
C28 C29 H29A 118.9 . . ?
O6 C30 C29 126.8(9) . . ?
O6 C30 C31 113.4(9) . . ?
C29 C30 C31 119.8(9) . . ?
F17 C31 F18 107.9(9) . . ?
F17 C31 F16 106.9(9) . . ?
F18 C31 F16 107.1(9) . . ?
F17 C31 C30 112.9(9) . . ?
F18 C31 C30 108.7(9) . . ?
F16 C31 C30 113.1(9) . . ?
F4A C32 F5A 108(2) . . ?
F4 C32 F6 106.9(11) . . ?
F4A C32 F6A 107(2) . . ?
F5A C32 F6A 106(2) . . ?
F4 C32 F5 105.8(11) . . ?
F6 C32 F5 105.8(12) . . ?
F4A C32 C33 111(2) . . ?
F5A C32 C33 111(2) . . ?
F4 C32 C33 115.1(11) . . ?
F6 C32 C33 111.8(10) . . ?
F6A C32 C33 113(2) . . ?
F5 C32 C33 110.8(10) . . ?
O7 C33 C34 126.7(9) . . ?
O7 C33 C32 115.1(9) . . ?
C34 C33 C32 118.3(9) . . ?
C35 C34 C33 121.2(9) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
O8 C35 C34 126.3(10) . . ?
O8 C35 C36 115.0(9) . . ?
C34 C35 C36 118.6(9) . . ?
F3 C36 F2 107.8(9) . . ?
F3 C36 F1 106.0(9) . . ?
F2 C36 F1 106.3(9) . . ?
F3 C36 C35 111.7(8) . . ?
F2 C36 C35 112.7(8) . . ?
F1 C36 C35 111.9(9) . . ?

_refine_diff_density_max         2.192
_refine_diff_density_min         -2.425
_refine_diff_density_rms         0.259

####################################################################### 
# 
# 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_8Tb
_database_code_depnum_ccdc_archive 'CCDC 1875278'
loop_
_audit_author_name
_audit_author_address
'Hao Miao'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H29 F36 N6 O15 Tb2'
_chemical_formula_weight         1967.64

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

_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                   10.8207(10)
_cell_length_b                   15.8746(14)
_cell_length_c                   39.795(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.797(2)
_cell_angle_gamma                90
_cell_volume                     6832.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9446
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      27.502

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             3804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.217
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\f and \w scans'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56846
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15654
_reflns_number_gt                14438
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_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)+24.3443P] 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         15654
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     1762
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.012
_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
Tb01 Tb 0.57525(2) 0.44904(2) 0.38779(2) 0.01786(5) Uani 1 1 d . . . . .
Tb02 Tb 0.47090(2) 0.89528(2) 0.35407(2) 0.02003(5) Uani 1 1 d . . . . .
F31 F 0.8664(3) 0.69370(19) 0.46155(7) 0.0431(7) Uani 1 1 d . . . . .
F32 F 0.6797(3) 0.72285(17) 0.44511(8) 0.0429(7) Uani 1 1 d . . . . .
F33 F 0.8201(3) 0.70290(19) 0.40868(7) 0.0432(7) Uani 1 1 d . . . . .
O1 O 0.4306(3) 0.82102(17) 0.40575(7) 0.0251(6) Uani 1 1 d . . . . .
O2 O 0.3949(3) 0.53040(17) 0.40065(8) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.4151(3) 0.37130(19) 0.36125(7) 0.0256(6) Uani 1 1 d . . . . .
O4 O 0.4651(3) 0.37822(18) 0.42965(7) 0.0245(6) Uani 1 1 d . . . . .
O5 O 0.6689(3) 0.31965(18) 0.37353(8) 0.0254(6) Uani 1 1 d . . . . .
O6 O 0.7745(3) 0.48337(18) 0.36970(8) 0.0254(6) Uani 1 1 d . . . . .
O7 O 0.6459(3) 0.56757(18) 0.42041(7) 0.0237(6) Uani 1 1 d . . . . .
O8 O 0.7216(3) 0.40295(19) 0.43149(8) 0.0278(6) Uani 1 1 d . . . . .
O9 O 0.3396(3) 0.77775(17) 0.34055(7) 0.0232(6) Uani 1 1 d . . . . .
O10 O 0.5252(3) 0.84489(19) 0.29931(7) 0.0255(6) Uani 1 1 d . . . . .
O11 O 0.3066(3) 0.9335(2) 0.31457(8) 0.0309(7) Uani 1 1 d . . . . .
O12 O 0.5279(3) 1.01835(18) 0.32638(8) 0.0283(7) Uani 1 1 d . . . . .
O13 O 0.5644(3) 0.9701(2) 0.39922(8) 0.0361(8) Uani 1 1 d . . . . .
O14 O 0.3146(3) 0.9684(2) 0.38148(9) 0.0357(8) Uani 1 1 d . . . . .
N1 N 0.4017(3) 0.7445(2) 0.41187(8) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.3836(3) 0.6080(2) 0.40922(9) 0.0207(7) Uani 1 1 d . . . . .
N3 N 0.5526(3) 0.5986(2) 0.35461(8) 0.0193(6) Uani 1 1 d . . . . .
N4 N 0.5890(3) 0.7451(2) 0.36255(9) 0.0215(7) Uani 1 1 d . . . . .
N5 N 0.5883(3) 0.4528(2) 0.32227(8) 0.0205(7) Uani 1 1 d . . . . .
N6 N 0.7081(3) 0.8900(2) 0.34911(9) 0.0247(7) Uani 1 1 d . . . . .
C1 C 0.5332(4) 0.6730(2) 0.36960(9) 0.0180(7) Uani 1 1 d . . . . .
C2 C 0.6311(4) 0.5993(2) 0.32890(10) 0.0201(7) Uani 1 1 d . . . . .
C3 C 0.7059(4) 0.6691(2) 0.32295(10) 0.0223(8) Uani 1 1 d . . . . .
H3 H 0.767564 0.667436 0.307209 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6840(4) 0.7410(2) 0.34158(10) 0.0212(8) Uani 1 1 d . . . . .
C5 C 0.7634(4) 0.8170(2) 0.34072(11) 0.0242(8) Uani 1 1 d . . . . .
C6 C 0.8875(4) 0.8109(3) 0.33456(14) 0.0350(11) Uani 1 1 d . . . . .
H6 H 0.921901 0.759726 0.328432 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9607(5) 0.8830(3) 0.33766(15) 0.0421(12) Uani 1 1 d . . . . .
H7 H 1.045029 0.880776 0.333907 0.051 Uiso 1 1 calc R U . . .
C8 C 0.9056(5) 0.9573(3) 0.34637(14) 0.0381(11) Uani 1 1 d . . . . .
H8 H 0.952301 1.006153 0.348876 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7800(4) 0.9587(3) 0.35139(12) 0.0305(10) Uani 1 1 d . . . . .
H9 H 0.743463 1.009844 0.356627 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6316(4) 0.5227(2) 0.30764(10) 0.0210(8) Uani 1 1 d . . . . .
C11 C 0.6683(4) 0.5253(3) 0.27467(10) 0.0261(9) Uani 1 1 d . . . . .
H11 H 0.697249 0.575097 0.265441 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6611(5) 0.4520(3) 0.25564(11) 0.0309(9) Uani 1 1 d . . . . .
H12 H 0.686379 0.451496 0.233518 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6160(4) 0.3803(3) 0.27010(11) 0.0263(9) Uani 1 1 d . . . . .
H13 H 0.609061 0.330545 0.257842 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5808(4) 0.3832(2) 0.30330(11) 0.0237(8) Uani 1 1 d . . . . .
H14 H 0.550466 0.334232 0.312891 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4408(4) 0.6749(2) 0.39595(10) 0.0186(7) Uani 1 1 d . . . . .
C16 C 0.3139(4) 0.6295(3) 0.44021(10) 0.0242(8) Uani 1 1 d . . . . .
C17 C 0.3015(4) 0.7269(3) 0.43635(11) 0.0250(8) Uani 1 1 d . . . . .
C18 C 0.3277(5) 0.7782(3) 0.46818(12) 0.0387(12) Uani 1 1 d . . . . .
H18A H 0.264455 0.767556 0.484028 0.058 Uiso 1 1 calc R U . . .
H18B H 0.406647 0.762333 0.477883 0.058 Uiso 1 1 calc R U . . .
H18C H 0.328495 0.837087 0.462673 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1805(5) 0.7556(3) 0.41908(14) 0.0406(12) Uani 1 1 d . . . . .
H19A H 0.113189 0.745612 0.433721 0.061 Uiso 1 1 calc R U . . .
H19B H 0.185275 0.814608 0.414074 0.061 Uiso 1 1 calc R U . . .
H19C H 0.167062 0.724485 0.398593 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3975(5) 0.6023(3) 0.46987(11) 0.0328(10) Uani 1 1 d . . . . .
H20A H 0.357647 0.614560 0.490524 0.049 Uiso 1 1 calc R U . . .
H20B H 0.413031 0.542884 0.468462 0.049 Uiso 1 1 calc R U . . .
H20C H 0.474393 0.632349 0.469276 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1925(5) 0.5809(3) 0.44003(13) 0.0363(11) Uani 1 1 d . . . . .
H21A H 0.148134 0.594668 0.459813 0.054 Uiso 1 1 calc R U . . .
H21B H 0.143423 0.595795 0.420402 0.054 Uiso 1 1 calc R U . . .
H21C H 0.209304 0.521502 0.439752 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2624(5) 0.2778(4) 0.34113(13) 0.0414(12) Uani 1 1 d . . . . .
C23 C 0.3318(4) 0.3230(3) 0.37016(11) 0.0252(8) Uani 1 1 d . . . . .
C24 C 0.2991(4) 0.3032(3) 0.40288(12) 0.0320(10) Uani 1 1 d . . . . .
H24 H 0.230029 0.269919 0.406467 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3696(4) 0.3334(3) 0.43014(10) 0.0231(8) Uani 1 1 d . . . . .
C26 C 0.3303(5) 0.3088(3) 0.46560(12) 0.0328(10) Uani 1 1 d . . . . .
C27 C 0.9742(5) 0.4940(4) 0.34974(14) 0.0392(11) Uani 1 1 d . . . . .
C28 C 0.8647(4) 0.4406(3) 0.36023(11) 0.0264(8) Uani 1 1 d . . . . .
C29 C 0.8738(4) 0.3535(3) 0.35841(12) 0.0335(10) Uani 1 1 d . . . . .
H29 H 0.947018 0.329734 0.351257 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7768(4) 0.3005(3) 0.36698(11) 0.0270(9) Uani 1 1 d . . . . .
C31 C 0.8087(5) 0.2063(3) 0.36889(15) 0.0425(12) Uani 1 1 d . . . . .
C32 C 0.7783(4) 0.6770(3) 0.43820(11) 0.0296(9) Uani 1 1 d . . . . .
C33 C 0.7466(4) 0.5823(3) 0.43590(10) 0.0251(8) Uani 1 1 d . . . . .
C34 C 0.8321(4) 0.5257(3) 0.44894(11) 0.0291(9) Uani 1 1 d . . . . .
H34 H 0.903792 0.545148 0.459847 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8113(4) 0.4388(3) 0.44579(10) 0.0260(8) Uani 1 1 d . . . . .
C36 C 0.9129(5) 0.3796(3) 0.45959(12) 0.0330(10) Uani 1 1 d . . . . .
C37 C 0.1784(7) 1.0420(4) 0.4149(2) 0.0670(17) Uani 1 1 d . . . . .
C38 C 0.3093(6) 1.0127(3) 0.40714(14) 0.0433(12) Uani 1 1 d . . . . .
C39 C 0.4047(7) 1.0350(4) 0.42937(16) 0.0596(16) Uani 1 1 d . . . . .
H39 H 0.387771 1.066262 0.448449 0.071 Uiso 1 1 calc R U . . .
C40 C 0.5255(6) 1.0111(4) 0.42336(14) 0.0496(13) Uani 1 1 d D . . . .
C41B C 0.6282(10) 1.0275(9) 0.4510(3) 0.080(3) Uani 0.65(2) 1 d D . P A 1
C42 C 0.1831(6) 0.9732(4) 0.26800(16) 0.0549(14) Uani 1 1 d . . . . .
C43 C 0.3038(5) 0.9786(3) 0.28918(12) 0.0345(10) Uani 1 1 d . . . . .
C44 C 0.3936(5) 1.0351(3) 0.27877(13) 0.0387(12) Uani 1 1 d . . . . .
H44 H 0.383413 1.062387 0.258177 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4970(5) 1.0508(3) 0.29878(12) 0.0313(9) Uani 1 1 d . . . . .
C46 C 0.5888(5) 1.1185(3) 0.28733(14) 0.0375(11) Uani 1 1 d . . . . .
C47 C 0.5416(5) 0.7891(4) 0.24510(12) 0.0378(11) Uani 1 1 d . . . . .
C48 C 0.4761(4) 0.7940(3) 0.27893(11) 0.0274(9) Uani 1 1 d . . . . .
C49 C 0.3764(4) 0.7404(3) 0.28380(11) 0.0315(10) Uani 1 1 d . . . . .
H49 H 0.349162 0.705768 0.266225 0.038 Uiso 1 1 calc R U . . .
C50 C 0.3165(4) 0.7370(3) 0.31408(11) 0.0247(8) Uani 1 1 d . . . . .
C51 C 0.2115(4) 0.6728(3) 0.31720(12) 0.0329(9) Uani 1 1 d . . . . .
F1 F 0.5930(12) 1.0888(12) 0.4710(4) 0.142(7) Uani 0.65(2) 1 d D U P A 1
F2 F 0.6438(13) 0.9622(10) 0.4705(3) 0.125(5) Uani 0.65(2) 1 d D U P A 1
F3 F 0.7344(5) 1.0428(4) 0.43781(12) 0.111(2) Uani 1 1 d D U . . .
F4 F 0.1113(19) 0.9806(9) 0.4217(5) 0.104(5) Uani 0.592(15) 1 d D U P B 1
F5 F 0.1264(18) 1.0811(11) 0.3866(4) 0.084(3) Uani 0.592(15) 1 d D U P B 1
F6 F 0.1779(18) 1.1014(8) 0.4378(4) 0.101(5) Uani 0.592(15) 1 d D U P B 1
F7 F 0.7046(3) 1.0924(2) 0.29067(8) 0.0426(7) Uani 1 1 d . . . C 1
F8 F 0.5810(4) 1.18692(19) 0.30630(12) 0.0714(12) Uani 1 1 d . . . D 1
F9 F 0.5736(4) 1.1401(3) 0.25494(10) 0.0774(14) Uani 1 1 d . . . E 1
F10 F 0.146(3) 0.8958(8) 0.2646(6) 0.077(4) Uani 0.592(15) 1 d D U P B 1
F11 F 0.0903(11) 1.0129(8) 0.2860(3) 0.071(3) Uani 0.592(15) 1 d D U P B 1
F12 F 0.1819(12) 1.0119(9) 0.2395(3) 0.084(4) Uani 0.592(15) 1 d D U P B 1
F13 F 0.2525(11) 0.6000(6) 0.3238(4) 0.088(4) Uani 0.592(15) 1 d D U P B 1
F14 F 0.1395(9) 0.6683(9) 0.2889(2) 0.078(3) Uani 0.592(15) 1 d D U P B 1
F15 F 0.1297(11) 0.6930(7) 0.3404(2) 0.061(3) Uani 0.592(15) 1 d D U P B 1
F16 F 0.6614(15) 0.7569(12) 0.2510(6) 0.045(3) Uani 0.592(15) 1 d D U P B 1
F17 F 0.491(2) 0.7347(15) 0.2244(6) 0.071(5) Uani 0.592(15) 1 d D U P B 1
F18 F 0.559(2) 0.8605(12) 0.2311(6) 0.062(4) Uani 0.592(15) 1 d D U P B 1
F19 F 0.4131(3) 0.2582(2) 0.48005(8) 0.0552(9) Uani 1 1 d . . . F 1
F20 F 0.2215(3) 0.2702(2) 0.46616(8) 0.0562(10) Uani 1 1 d . . . G 1
F21 F 0.3231(4) 0.3762(2) 0.48540(8) 0.0502(8) Uani 1 1 d . . . H 1
F22 F 0.1541(15) 0.2519(12) 0.3493(6) 0.055(4) Uani 0.592(15) 1 d D U P B 1
F23 F 0.2325(14) 0.3395(9) 0.3159(3) 0.075(4) Uani 0.592(15) 1 d D U P B 1
F24 F 0.3260(13) 0.2252(9) 0.3270(4) 0.081(4) Uani 0.592(15) 1 d D U P B 1
F25 F 0.8685(16) 0.1877(14) 0.3984(4) 0.067(4) Uani 0.592(15) 1 d D U P B 1
F26 F 0.869(2) 0.1731(12) 0.3448(4) 0.060(4) Uani 0.592(15) 1 d D U P B 1
F27 F 0.6997(15) 0.1613(17) 0.3707(6) 0.060(4) Uani 0.592(15) 1 d D U P B 1
F28 F 0.8636(12) 0.3200(10) 0.4777(5) 0.068(3) Uani 0.63(4) 1 d D U P I 1
F29 F 0.9936(16) 0.4196(9) 0.4804(4) 0.063(3) Uani 0.63(4) 1 d D U P I 1
F30 F 0.9741(19) 0.3453(14) 0.4362(3) 0.069(4) Uani 0.63(4) 1 d D U P I 1
F34 F 1.0810(9) 0.4614(7) 0.3549(4) 0.094(4) Uani 0.592(15) 1 d D U P B 1
F35 F 0.9811(10) 0.5672(6) 0.3693(3) 0.060(3) Uani 0.592(15) 1 d D U P B 1
F36 F 0.9639(17) 0.5217(12) 0.3193(3) 0.079(4) Uani 0.592(15) 1 d D U P B 1
F2A F 0.623(2) 1.1333(12) 0.4498(8) 0.128(7) Uani 0.35(2) 1 d D U P A 2
F1A F 0.615(3) 1.020(2) 0.4770(4) 0.122(8) Uani 0.35(2) 1 d D U P A 2
F4A F 0.144(3) 1.0987(15) 0.3952(6) 0.105(7) Uani 0.408(15) 1 d D U P B 2
F5A F 0.163(2) 1.0688(16) 0.4468(5) 0.106(7) Uani 0.408(15) 1 d D U P B 2
F6A F 0.092(2) 0.9775(13) 0.4129(6) 0.064(4) Uani 0.408(15) 1 d D U P B 2
F10A F 0.108(2) 1.0286(13) 0.2727(6) 0.107(6) Uani 0.408(15) 1 d D U P B 2
F11A F 0.209(2) 0.9707(14) 0.2344(4) 0.089(5) Uani 0.408(15) 1 d D U P B 2
F12A F 0.128(4) 0.8968(13) 0.2718(9) 0.083(6) Uani 0.408(15) 1 d D U P B 2
F13A F 0.1191(15) 0.7104(11) 0.3287(5) 0.079(5) Uani 0.408(15) 1 d D U P B 2
F14A F 0.2448(15) 0.6142(10) 0.3406(4) 0.065(4) Uani 0.408(15) 1 d D U P B 2
F15A F 0.1858(16) 0.6316(10) 0.2909(3) 0.071(4) Uani 0.408(15) 1 d D U P B 2
F16A F 0.477(3) 0.745(2) 0.2205(9) 0.063(5) Uani 0.408(15) 1 d D U P B 2
F17A F 0.542(4) 0.8678(18) 0.2316(6) 0.068(6) Uani 0.408(15) 1 d D U P B 2
F18A F 0.647(3) 0.762(2) 0.2478(11) 0.061(5) Uani 0.408(15) 1 d D U P B 2
F22A F 0.2741(18) 0.3075(13) 0.3141(4) 0.074(5) Uani 0.408(15) 1 d D U P B 2
F23A F 0.3223(19) 0.1947(11) 0.3393(5) 0.065(4) Uani 0.408(15) 1 d D U P B 2
F24A F 0.147(2) 0.2516(13) 0.3474(8) 0.037(4) Uani 0.408(15) 1 d D U P B 2
F25A F 0.722(2) 0.157(3) 0.3731(9) 0.057(4) Uani 0.408(15) 1 d D U P B 2
F26A F 0.857(3) 0.1889(17) 0.3375(5) 0.052(4) Uani 0.408(15) 1 d D . P B 2
F27A F 0.901(2) 0.1954(18) 0.3900(5) 0.064(5) Uani 0.408(15) 1 d D U P B 2
F28A F 1.000(3) 0.373(2) 0.4367(6) 0.071(6) Uani 0.37(4) 1 d D U P I 2
F29A F 0.879(2) 0.3005(13) 0.4642(10) 0.080(7) Uani 0.37(4) 1 d D U P I 2
F30A F 0.967(3) 0.404(2) 0.4869(6) 0.068(6) Uani 0.37(4) 1 d D U P I 2
F34A F 0.940(2) 0.5386(15) 0.3224(5) 0.056(4) Uani 0.408(15) 1 d D U P B 2
F35A F 1.0670(13) 0.4438(9) 0.3365(4) 0.060(3) Uani 0.408(15) 1 d D U P B 2
F36A F 1.0208(15) 0.5356(13) 0.3719(4) 0.077(5) Uani 0.408(15) 1 d D U P B 2
O1W O 0.8934(10) 0.8871(5) 0.4380(3) 0.051(3) Uani 0.4 1 d . . P J 1
H1WA H 0.847367 0.930464 0.437247 0.061 Uiso 0.4 1 d R U P J 1
H1WB H 0.940367 0.887184 0.421257 0.061 Uiso 0.4 1 d R U P J 1
O2W O 1.0365(11) 0.8752(8) 0.5002(3) 0.066(4) Uani 0.4 1 d . . P K 1
H2WA H 0.997653 0.876730 0.481281 0.080 Uiso 0.4 1 d R U P K 1
H2WB H 0.986333 0.888170 0.515361 0.080 Uiso 0.4 1 d R U P K 1
O3W O 1.048(6) 0.941(3) 0.4954(9) 0.067(16) Uani 0.1 1 d . . P L 2
H3WA H 1.045174 0.921271 0.475508 0.080 Uiso 0.1 1 d R U P L 2
H3WB H 1.081684 0.989351 0.494428 0.080 Uiso 0.1 1 d R U P L 2
O4W O 0.906(6) 0.895(3) 0.4825(10) 0.070(16) Uani 0.1 1 d . . P M 2
H4WA H 0.903898 0.900496 0.503772 0.084 Uiso 0.1 1 d R U P M 2
H4WB H 0.836398 0.912145 0.474302 0.084 Uiso 0.1 1 d R U P M 2
C41A C 0.6229(13) 1.0519(13) 0.4471(4) 0.080(3) Uani 0.35(2) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb01 O3 2.351(3) . ?
Tb01 O6 2.359(3) . ?
Tb01 O4 2.363(3) . ?
Tb01 O5 2.367(3) . ?
Tb01 O7 2.397(3) . ?
Tb01 O2 2.408(3) . ?
Tb01 O8 2.428(3) . ?
Tb01 N5 2.616(3) . ?
Tb01 N3 2.724(3) . ?
Tb02 O12 2.335(3) . ?
Tb02 O14 2.348(3) . ?
Tb02 O13 2.356(3) . ?
Tb02 O9 2.396(3) . ?
Tb02 O10 2.411(3) . ?
Tb02 O11 2.414(3) . ?
Tb02 O1 2.422(3) . ?
Tb02 N6 2.582(4) . ?
Tb02 N4 2.721(3) . ?
F31 C32 1.337(5) . ?
F32 C32 1.328(6) . ?
F33 C32 1.337(5) . ?
O1 N1 1.279(4) . ?
O2 N2 1.285(4) . ?
O3 C23 1.243(5) . ?
O4 C25 1.255(5) . ?
O5 C30 1.242(5) . ?
O6 C28 1.256(5) . ?
O7 C33 1.257(5) . ?
O8 C35 1.247(5) . ?
O9 C50 1.254(5) . ?
O10 C48 1.251(5) . ?
O11 C43 1.237(6) . ?
O12 C45 1.249(5) . ?
O13 C40 1.244(7) . ?
O14 C38 1.242(6) . ?
N1 C15 1.349(5) . ?
N1 C17 1.507(5) . ?
N2 C15 1.346(5) . ?
N2 C16 1.505(5) . ?
N3 C1 1.342(5) . ?
N3 C2 1.350(5) . ?
N4 C1 1.328(5) . ?
N4 C4 1.345(5) . ?
N5 C14 1.339(5) . ?
N5 C10 1.344(5) . ?
N6 C9 1.341(5) . ?
N6 C5 1.351(5) . ?
C1 C15 1.472(5) . ?
C2 C3 1.397(5) . ?
C2 C10 1.481(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.483(5) . ?
C5 C6 1.375(6) . ?
C6 C7 1.396(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.384(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C21 1.524(6) . ?
C16 C20 1.527(6) . ?
C16 C17 1.558(6) . ?
C17 C18 1.526(6) . ?
C17 C19 1.529(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 F22A 1.184(16) . ?
C22 F24 1.229(13) . ?
C22 F22 1.292(15) . ?
C22 F24A 1.35(2) . ?
C22 F23 1.434(12) . ?
C22 F23A 1.473(16) . ?
C22 C23 1.536(6) . ?
C23 C24 1.396(6) . ?
C24 C25 1.392(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.537(6) . ?
C26 F19 1.322(6) . ?
C26 F20 1.328(6) . ?
C26 F21 1.332(6) . ?
C27 F36A 1.201(14) . ?
C27 F34 1.277(10) . ?
C27 F36 1.289(14) . ?
C27 F34A 1.338(17) . ?
C27 F35A 1.398(12) . ?
C27 F35 1.399(10) . ?
C27 C28 1.526(6) . ?
C28 C29 1.388(7) . ?
C29 C30 1.397(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.536(6) . ?
C31 F25A 1.23(3) . ?
C31 F26 1.290(17) . ?
C31 F27A 1.30(2) . ?
C31 F25 1.357(15) . ?
C31 F27 1.383(16) . ?
C31 F26A 1.40(2) . ?
C32 C33 1.543(6) . ?
C33 C34 1.380(6) . ?
C34 C35 1.402(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.534(6) . ?
C36 F30A 1.278(19) . ?
C36 F30 1.282(13) . ?
C36 F28 1.313(10) . ?
C36 F29A 1.322(18) . ?
C36 F28A 1.34(2) . ?
C36 F29 1.344(11) . ?
C37 F4 1.251(17) . ?
C37 F4A 1.24(2) . ?
C37 F6 1.311(13) . ?
C37 F5A 1.355(19) . ?
C37 F6A 1.39(2) . ?
C37 F5 1.389(16) . ?
C37 C38 1.531(9) . ?
C38 C39 1.385(9) . ?
C39 C40 1.390(10) . ?
C39 H39 0.9300 . ?
C40 C41A 1.537(15) . ?
C40 C41B 1.560(11) . ?
C41B F3 1.301(10) . ?
C41B F2 1.304(11) . ?
C41B F1 1.321(11) . ?
C42 F10A 1.213(18) . ?
C42 F12 1.290(11) . ?
C42 F10 1.300(18) . ?
C42 F12A 1.36(2) . ?
C42 F11A 1.377(17) . ?
C42 F11 1.401(13) . ?
C42 C43 1.534(7) . ?
C43 C44 1.395(7) . ?
C44 C45 1.376(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.541(7) . ?
C46 F7 1.323(6) . ?
C46 F8 1.327(6) . ?
C46 F9 1.339(6) . ?
C47 F18A 1.21(3) . ?
C47 F18 1.279(19) . ?
C47 F17 1.302(19) . ?
C47 F17A 1.36(3) . ?
C47 F16A 1.38(3) . ?
C47 F16 1.406(15) . ?
C47 C48 1.543(6) . ?
C48 C49 1.393(6) . ?
C49 C50 1.387(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.534(6) . ?
C51 F15A 1.257(11) . ?
C51 F13 1.263(10) . ?
C51 F13A 1.263(14) . ?
C51 F15 1.338(10) . ?
C51 F14 1.350(8) . ?
C51 F14A 1.358(13) . ?
F3 C41A 1.281(14) . ?
F2A C41A 1.298(14) . ?
F1A C41A 1.297(13) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8511 . ?
O2W H2WA 0.8513 . ?
O2W H2WB 0.8488 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb01 O6 130.73(10) . . ?
O3 Tb01 O4 71.69(10) . . ?
O6 Tb01 O4 144.22(10) . . ?
O3 Tb01 O5 75.64(10) . . ?
O6 Tb01 O5 74.03(10) . . ?
O4 Tb01 O5 89.17(10) . . ?
O3 Tb01 O7 150.83(10) . . ?
O6 Tb01 O7 72.83(10) . . ?
O4 Tb01 O7 98.69(10) . . ?
O5 Tb01 O7 132.78(10) . . ?
O3 Tb01 O2 77.66(10) . . ?
O6 Tb01 O2 134.07(10) . . ?
O4 Tb01 O2 71.06(10) . . ?
O5 Tb01 O2 150.71(10) . . ?
O7 Tb01 O2 73.17(10) . . ?
O3 Tb01 O8 128.22(10) . . ?
O6 Tb01 O8 72.92(10) . . ?
O4 Tb01 O8 71.56(10) . . ?
O5 Tb01 O8 68.64(10) . . ?
O7 Tb01 O8 70.07(10) . . ?
O2 Tb01 O8 121.59(11) . . ?
O3 Tb01 N5 68.06(10) . . ?
O6 Tb01 N5 67.18(11) . . ?
O4 Tb01 N5 139.25(10) . . ?
O5 Tb01 N5 75.15(10) . . ?
O7 Tb01 N5 119.71(10) . . ?
O2 Tb01 N5 105.62(10) . . ?
O8 Tb01 N5 131.78(11) . . ?
O3 Tb01 N3 100.72(10) . . ?
O6 Tb01 N3 73.73(10) . . ?
O4 Tb01 N3 135.78(10) . . ?
O5 Tb01 N3 132.28(10) . . ?
O7 Tb01 N3 66.46(10) . . ?
O2 Tb01 N3 64.81(10) . . ?
O8 Tb01 N3 131.04(10) . . ?
N5 Tb01 N3 60.27(10) . . ?
O12 Tb02 O14 90.58(12) . . ?
O12 Tb02 O13 79.89(11) . . ?
O14 Tb02 O13 72.21(13) . . ?
O12 Tb02 O9 135.14(10) . . ?
O14 Tb02 O9 93.37(12) . . ?
O13 Tb02 O9 143.27(11) . . ?
O12 Tb02 O10 77.04(11) . . ?
O14 Tb02 O10 141.56(11) . . ?
O13 Tb02 O10 138.23(12) . . ?
O9 Tb02 O10 72.43(10) . . ?
O12 Tb02 O11 71.47(11) . . ?
O14 Tb02 O11 69.61(12) . . ?
O13 Tb02 O11 131.28(12) . . ?
O9 Tb02 O11 68.28(10) . . ?
O10 Tb02 O11 71.95(11) . . ?
O12 Tb02 O1 149.89(10) . . ?
O14 Tb02 O1 72.23(11) . . ?
O13 Tb02 O1 71.48(11) . . ?
O9 Tb02 O1 71.97(10) . . ?
O10 Tb02 O1 131.40(10) . . ?
O11 Tb02 O1 121.80(11) . . ?
O12 Tb02 N6 73.34(11) . . ?
O14 Tb02 N6 141.60(12) . . ?
O13 Tb02 N6 70.77(12) . . ?
O9 Tb02 N6 122.79(10) . . ?
O10 Tb02 N6 69.47(11) . . ?
O11 Tb02 N6 132.24(11) . . ?
O1 Tb02 N6 104.77(11) . . ?
O12 Tb02 N4 131.42(11) . . ?
O14 Tb02 N4 135.89(11) . . ?
O13 Tb02 N4 99.13(11) . . ?
O9 Tb02 N4 67.58(10) . . ?
O10 Tb02 N4 72.22(10) . . ?
O11 Tb02 N4 129.40(11) . . ?
O1 Tb02 N4 64.19(10) . . ?
N6 Tb02 N4 61.11(10) . . ?
N1 O1 Tb02 132.5(2) . . ?
N2 O2 Tb01 131.0(2) . . ?
C23 O3 Tb01 136.6(3) . . ?
C25 O4 Tb01 135.6(3) . . ?
C30 O5 Tb01 132.5(3) . . ?
C28 O6 Tb01 133.8(3) . . ?
C33 O7 Tb01 132.0(3) . . ?
C35 O8 Tb01 132.1(3) . . ?
C50 O9 Tb02 133.7(3) . . ?
C48 O10 Tb02 133.6(3) . . ?
C43 O11 Tb02 132.5(3) . . ?
C45 O12 Tb02 133.9(3) . . ?
C40 O13 Tb02 134.9(4) . . ?
C38 O14 Tb02 135.6(4) . . ?
O1 N1 C15 127.3(3) . . ?
O1 N1 C17 119.0(3) . . ?
C15 N1 C17 113.2(3) . . ?
O2 N2 C15 127.1(3) . . ?
O2 N2 C16 119.3(3) . . ?
C15 N2 C16 113.0(3) . . ?
C1 N3 C2 116.1(3) . . ?
C1 N3 Tb01 124.4(2) . . ?
C2 N3 Tb01 109.0(2) . . ?
C1 N4 C4 116.7(3) . . ?
C1 N4 Tb02 124.5(3) . . ?
C4 N4 Tb02 109.3(2) . . ?
C14 N5 C10 117.0(4) . . ?
C14 N5 Tb01 122.6(3) . . ?
C10 N5 Tb01 118.7(3) . . ?
C9 N6 C5 117.0(4) . . ?
C9 N6 Tb02 123.0(3) . . ?
C5 N6 Tb02 119.7(3) . . ?
N4 C1 N3 125.9(4) . . ?
N4 C1 C15 117.1(3) . . ?
N3 C1 C15 117.0(3) . . ?
N3 C2 C3 121.1(4) . . ?
N3 C2 C10 116.1(3) . . ?
C3 C2 C10 122.9(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
N4 C4 C3 121.3(4) . . ?
N4 C4 C5 115.4(4) . . ?
C3 C4 C5 123.3(4) . . ?
N6 C5 C6 123.1(4) . . ?
N6 C5 C4 115.5(4) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N6 C9 C8 123.3(4) . . ?
N6 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
N5 C10 C11 123.3(4) . . ?
N5 C10 C2 115.0(3) . . ?
C11 C10 C2 121.5(4) . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N5 C14 C13 123.4(4) . . ?
N5 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N2 C15 N1 107.9(3) . . ?
N2 C15 C1 126.5(3) . . ?
N1 C15 C1 125.5(3) . . ?
N2 C16 C21 109.6(4) . . ?
N2 C16 C20 105.6(3) . . ?
C21 C16 C20 110.5(4) . . ?
N2 C16 C17 100.9(3) . . ?
C21 C16 C17 115.5(4) . . ?
C20 C16 C17 113.8(4) . . ?
N1 C17 C18 108.6(4) . . ?
N1 C17 C19 106.1(4) . . ?
C18 C17 C19 110.4(4) . . ?
N1 C17 C16 100.8(3) . . ?
C18 C17 C16 115.8(4) . . ?
C19 C17 C16 114.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F24 C22 F22 115.1(12) . . ?
F22A C22 F24A 114.6(15) . . ?
F24 C22 F23 105.0(9) . . ?
F22 C22 F23 102.0(10) . . ?
F22A C22 F23A 104.6(12) . . ?
F24A C22 F23A 98.4(11) . . ?
F22A C22 C23 115.6(10) . . ?
F24 C22 C23 113.2(9) . . ?
F22 C22 C23 112.7(12) . . ?
F24A C22 C23 116.1(14) . . ?
F23 C22 C23 107.6(7) . . ?
F23A C22 C23 104.5(10) . . ?
O3 C23 C24 127.7(4) . . ?
O3 C23 C22 114.5(4) . . ?
C24 C23 C22 117.7(4) . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O4 C25 C24 127.9(4) . . ?
O4 C25 C26 114.2(4) . . ?
C24 C25 C26 117.9(4) . . ?
F19 C26 F20 107.5(4) . . ?
F19 C26 F21 106.4(4) . . ?
F20 C26 F21 107.0(4) . . ?
F19 C26 C25 110.5(4) . . ?
F20 C26 C25 113.8(4) . . ?
F21 C26 C25 111.3(4) . . ?
F34 C27 F36 109.9(9) . . ?
F36A C27 F34A 113.8(14) . . ?
F36A C27 F35A 107.5(9) . . ?
F34A C27 F35A 100.2(10) . . ?
F34 C27 F35 102.4(7) . . ?
F36 C27 F35 103.8(9) . . ?
F36A C27 C28 114.6(9) . . ?
F34 C27 C28 116.0(7) . . ?
F36 C27 C28 113.7(10) . . ?
F34A C27 C28 108.7(12) . . ?
F35A C27 C28 111.1(8) . . ?
F35 C27 C28 109.7(6) . . ?
O6 C28 C29 127.7(4) . . ?
O6 C28 C27 113.5(4) . . ?
C29 C28 C27 118.8(4) . . ?
C28 C29 C30 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
O5 C30 C29 128.5(4) . . ?
O5 C30 C31 116.1(4) . . ?
C29 C30 C31 115.4(4) . . ?
F25A C31 F27A 113.7(17) . . ?
F26 C31 F25 108.4(11) . . ?
F26 C31 F27 106.4(13) . . ?
F25 C31 F27 103.1(12) . . ?
F25A C31 F26A 107.5(18) . . ?
F27A C31 F26A 104.6(15) . . ?
F25A C31 C30 116.8(19) . . ?
F26 C31 C30 118.6(9) . . ?
F27A C31 C30 109.2(13) . . ?
F25 C31 C30 110.8(10) . . ?
F27 C31 C30 108.4(12) . . ?
F26A C31 C30 103.8(11) . . ?
F32 C32 F31 107.9(4) . . ?
F32 C32 F33 108.0(4) . . ?
F31 C32 F33 107.2(4) . . ?
F32 C32 C33 111.6(4) . . ?
F31 C32 C33 112.8(4) . . ?
F33 C32 C33 109.2(4) . . ?
O7 C33 C34 128.6(4) . . ?
O7 C33 C32 113.5(4) . . ?
C34 C33 C32 117.8(4) . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
O8 C35 C34 127.6(4) . . ?
O8 C35 C36 115.0(4) . . ?
C34 C35 C36 117.3(4) . . ?
F30 C36 F28 108.7(9) . . ?
F30A C36 F29A 107.1(14) . . ?
F30A C36 F28A 106.8(16) . . ?
F29A C36 F28A 103.1(14) . . ?
F30 C36 F29 107.9(10) . . ?
F28 C36 F29 105.6(9) . . ?
F30A C36 C35 114.8(15) . . ?
F30 C36 C35 112.4(9) . . ?
F28 C36 C35 109.8(7) . . ?
F29A C36 C35 115.7(11) . . ?
F28A C36 C35 108.4(15) . . ?
F29 C36 C35 112.2(9) . . ?
F4 C37 F6 113.3(12) . . ?
F4A C37 F5A 108.8(15) . . ?
F4A C37 F6A 108.0(16) . . ?
F5A C37 F6A 100.6(14) . . ?
F4 C37 F5 107.5(12) . . ?
F6 C37 F5 103.4(10) . . ?
F4 C37 C38 110.7(11) . . ?
F4A C37 C38 110.7(18) . . ?
F6 C37 C38 112.6(11) . . ?
F5A C37 C38 115.2(13) . . ?
F6A C37 C38 112.9(13) . . ?
F5 C37 C38 109.0(10) . . ?
O14 C38 C39 128.1(6) . . ?
O14 C38 C37 113.9(5) . . ?
C39 C38 C37 117.9(5) . . ?
C38 C39 C40 120.5(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
O13 C40 C39 128.2(5) . . ?
O13 C40 C41A 117.0(8) . . ?
C39 C40 C41A 114.2(7) . . ?
O13 C40 C41B 112.4(7) . . ?
C39 C40 C41B 119.1(6) . . ?
F3 C41B F2 106.8(11) . . ?
F3 C41B F1 112.3(10) . . ?
F2 C41B F1 105.1(10) . . ?
F3 C41B C40 111.4(7) . . ?
F2 C41B C40 111.4(9) . . ?
F1 C41B C40 109.6(9) . . ?
F12 C42 F10 111.3(13) . . ?
F10A C42 F12A 109.3(18) . . ?
F10A C42 F11A 109.2(11) . . ?
F12A C42 F11A 100.7(15) . . ?
F12 C42 F11 104.3(8) . . ?
F10 C42 F11 104.7(11) . . ?
F10A C42 C43 115.8(12) . . ?
F12 C42 C43 116.2(8) . . ?
F10 C42 C43 111.5(14) . . ?
F12A C42 C43 111(2) . . ?
F11A C42 C43 109.8(10) . . ?
F11 C42 C43 107.8(8) . . ?
O11 C43 C44 128.0(4) . . ?
O11 C43 C42 114.5(5) . . ?
C44 C43 C42 117.4(4) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
O12 C45 C44 128.6(4) . . ?
O12 C45 C46 113.0(4) . . ?
C44 C45 C46 118.4(4) . . ?
F7 C46 F8 106.1(5) . . ?
F7 C46 F9 105.3(4) . . ?
F8 C46 F9 109.3(4) . . ?
F7 C46 C45 111.6(4) . . ?
F8 C46 C45 110.4(4) . . ?
F9 C46 C45 113.7(4) . . ?
F18 C47 F17 112.1(13) . . ?
F18A C47 F17A 110(2) . . ?
F18A C47 F16A 110(2) . . ?
F17A C47 F16A 101.0(14) . . ?
F18 C47 F16 104.2(12) . . ?
F17 C47 F16 103.5(13) . . ?
F18A C47 C48 113(2) . . ?
F18 C47 C48 114.4(12) . . ?
F17 C47 C48 113.0(11) . . ?
F17A C47 C48 107.9(14) . . ?
F16A C47 C48 114.1(18) . . ?
F16 C47 C48 108.5(11) . . ?
O10 C48 C49 128.3(4) . . ?
O10 C48 C47 113.7(4) . . ?
C49 C48 C47 118.0(4) . . ?
C50 C49 C48 122.0(4) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
O9 C50 C49 128.6(4) . . ?
O9 C50 C51 113.8(4) . . ?
C49 C50 C51 117.6(4) . . ?
F15A C51 F13A 113.0(11) . . ?
F13 C51 F15 108.1(8) . . ?
F13 C51 F14 108.4(7) . . ?
F15 C51 F14 102.2(7) . . ?
F15A C51 F14A 105.1(9) . . ?
F13A C51 F14A 105.7(10) . . ?
F15A C51 C50 115.0(7) . . ?
F13 C51 C50 111.6(7) . . ?
F13A C51 C50 108.2(10) . . ?
F15 C51 C50 113.8(6) . . ?
F14 C51 C50 112.2(6) . . ?
F14A C51 C50 109.3(7) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 108.3 . . ?
H3WA O3W H3WB 107.2 . . ?
H4WA O4W H4WB 107.9 . . ?
F3 C41A F1A 108.2(17) . . ?
F3 C41A F2A 98.0(16) . . ?
F1A C41A F2A 108.3(14) . . ?
F3 C41A C40 114.1(10) . . ?
F1A C41A C40 109.6(14) . . ?
F2A C41A C40 117.8(14) . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.123

