# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1937302'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-09-05 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         'C32 H22 F18 Gd N2 O8'
_chemical_formula_sum            'C32 H22 F18 Gd N2 O8'
_chemical_formula_weight         1061.76

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                   22.2869(17)
_cell_length_b                   16.8565(15)
_cell_length_c                   22.8736(19)
_cell_angle_alpha                90
_cell_angle_beta                 114.560(4)
_cell_angle_gamma                90
_cell_volume                     7815.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    156
_cell_measurement_theta_min      2.1599
_cell_measurement_theta_max      19.5567

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             4144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   fine-focus
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ-ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99215
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_max         25.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14399
_reflns_number_gt                11161
_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 Instrument Service v4.2.4'
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0146P)²+183.0852P] 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         14399
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
O15 O 0.8021(3) 0.3578(4) 0.7495(4) 0.0389(17) Uani 1 1 d . . . . .
O7 O 0.7519(4) 0.8854(4) 0.3017(3) 0.0376(17) Uani 1 1 d . . . . .
O8 O 0.7999(4) 1.1237(4) 0.2478(4) 0.0439(18) Uani 1 1 d . . . . .
O16 O 0.7645(4) 0.1159(4) 0.8037(4) 0.0391(17) Uani 1 1 d . . . . .
N2 N 0.7305(4) 0.8153(5) 0.3026(4) 0.0330(19) Uani 1 1 d . . . . .
N3 N 0.7903(4) 0.4251(5) 0.7205(4) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.7594(4) 0.5461(5) 0.6951(4) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.7070(4) 0.6918(5) 0.2804(4) 0.036(2) Uani 1 1 d . . . . .
C26 C 0.7265(5) 0.7592(6) 0.2611(5) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.7167(6) 0.7868(7) 0.3584(6) 0.043(3) Uani 1 1 d . . . . .
C48 C 0.7613(5) 0.4998(6) 0.7997(5) 0.038(2) Uani 1 1 d . . . . .
C58 C 0.7701(5) 0.4919(6) 0.7405(5) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.7416(5) 0.7660(6) 0.2050(5) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.6932(6) 0.7513(7) 0.1426(5) 0.051(3) Uani 1 1 d . . . . .
C59 C 0.7681(7) 0.5185(6) 0.6368(6) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.6832(6) 0.7066(7) 0.3323(6) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.7101(8) 0.7607(8) 0.0892(6) 0.064(4) Uani 1 1 d . . . . .
C53 C 0.8158(7) 0.4805(8) 0.8592(6) 0.056(3) Uani 1 1 d . . . . .
C49 C 0.7028(6) 0.5271(7) 0.7967(6) 0.043(3) Uani 1 1 d . . . . .
H49 H 0.6685 0.5422 0.7568 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8204(8) 0.8018(8) 0.1613(7) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.8630 0.8201 0.1675 0.077 Uiso 1 1 calc R U . . .
C60 C 0.8055(6) 0.4402(7) 0.6626(6) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.6271(6) 0.7278(7) 0.1298(6) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.6147 0.7208 0.1645 0.069 Uiso 1 1 calc R U . . .
C18 C 0.8032(6) 0.7929(8) 0.2139(6) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.8346 0.8057 0.2560 0.062 Uiso 1 1 calc R U . . .
C52 C 0.8044(9) 0.4903(8) 0.9154(6) 0.068(4) Uani 1 1 d . . . . .
C29 C 0.7828(7) 0.7790(8) 0.4141(6) 0.068(4) Uani 1 1 d . . . . .
H29A H 0.7769 0.7605 0.4520 0.102 Uiso 1 1 calc R U . . .
H29B H 0.8098 0.7407 0.4034 0.102 Uiso 1 1 calc R U . . .
H29C H 0.8049 0.8307 0.4233 0.102 Uiso 1 1 calc R U . . .
C62 C 0.8078(8) 0.5815(7) 0.6199(7) 0.068(4) Uani 1 1 d . . . . .
H62A H 0.8141 0.5646 0.5818 0.102 Uiso 1 1 calc R U . . .
H62B H 0.7838 0.6320 0.6109 0.102 Uiso 1 1 calc R U . . .
H62C H 0.8509 0.5883 0.6561 0.102 Uiso 1 1 calc R U . . .
C30 C 0.6720(8) 0.8481(8) 0.3693(8) 0.071(4) Uani 1 1 d . . . . .
H30A H 0.6298 0.8504 0.3314 0.107 Uiso 1 1 calc R U . . .
H30B H 0.6643 0.8331 0.4070 0.107 Uiso 1 1 calc R U . . .
H30C H 0.6932 0.9003 0.3765 0.107 Uiso 1 1 calc R U . . .
C51 C 0.7452(10) 0.5135(9) 0.9116(7) 0.075(5) Uani 1 1 d . . . . .
H51 H 0.7389 0.5166 0.9502 0.090 Uiso 1 1 calc R U . . .
C16 C 0.7744(9) 0.7836(8) 0.1014(7) 0.069(5) Uani 1 1 d . . . . .
H16 H 0.7867 0.7866 0.0663 0.083 Uiso 1 1 calc R U . . .
C61 C 0.6991(8) 0.5056(9) 0.5847(6) 0.074(4) Uani 1 1 d . . . . .
H61A H 0.7021 0.4874 0.5453 0.112 Uiso 1 1 calc R U . . .
H61B H 0.6763 0.4655 0.5989 0.112 Uiso 1 1 calc R U . . .
H61C H 0.6745 0.5556 0.5762 0.112 Uiso 1 1 calc R U . . .
C54 C 0.8798(6) 0.4590(7) 0.8657(7) 0.059(4) Uani 1 1 d . . . . .
H54 H 0.8878 0.4553 0.8281 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6078(7) 0.7090(9) 0.2970(8) 0.076(5) Uani 1 1 d . . . . .
H32A H 0.5887 0.7185 0.3280 0.113 Uiso 1 1 calc R U . . .
H32B H 0.5948 0.7518 0.2651 0.113 Uiso 1 1 calc R U . . .
H32C H 0.5918 0.6582 0.2752 0.113 Uiso 1 1 calc R U . . .
C31 C 0.7044(9) 0.6373(8) 0.3797(7) 0.075(5) Uani 1 1 d . . . . .
H31A H 0.6891 0.6465 0.4136 0.113 Uiso 1 1 calc R U . . .
H31B H 0.6851 0.5880 0.3569 0.113 Uiso 1 1 calc R U . . .
H31C H 0.7526 0.6330 0.3989 0.113 Uiso 1 1 calc R U . . .
C50 C 0.6938(8) 0.5327(8) 0.8556(8) 0.067(4) Uani 1 1 d . . . . .
H50 H 0.6529 0.5494 0.8550 0.081 Uiso 1 1 calc R U . . .
C64 C 0.7827(10) 0.3699(8) 0.6178(8) 0.089(6) Uani 1 1 d . . . . .
H64A H 0.7923 0.3794 0.5803 0.134 Uiso 1 1 calc R U . . .
H64B H 0.8058 0.3221 0.6403 0.134 Uiso 1 1 calc R U . . .
H64C H 0.7351 0.3628 0.6037 0.134 Uiso 1 1 calc R U . . .
C24 C 0.5824(8) 0.7155(9) 0.0690(8) 0.081(5) Uani 1 1 d . . . . .
H24 H 0.5388 0.6997 0.0614 0.097 Uiso 1 1 calc R U . . .
C63 C 0.8816(7) 0.4463(10) 0.6909(9) 0.092(6) Uani 1 1 d . . . . .
H63A H 0.8962 0.4920 0.7199 0.138 Uiso 1 1 calc R U . . .
H63B H 0.9012 0.3978 0.7147 0.138 Uiso 1 1 calc R U . . .
H63C H 0.8956 0.4532 0.6558 0.138 Uiso 1 1 calc R U . . .
C22 C 0.6612(11) 0.7457(10) 0.0272(7) 0.092(6) Uani 1 1 d . . . . .
H22 H 0.6723 0.7500 -0.0085 0.110 Uiso 1 1 calc R U . . .
C55 C 0.9288(9) 0.4438(10) 0.9223(9) 0.095(6) Uani 1 1 d . . . . .
H55 H 0.9703 0.4268 0.9244 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5991(11) 0.7255(10) 0.0168(8) 0.099(7) Uani 1 1 d . . . . .
H23 H 0.5667 0.7181 -0.0258 0.119 Uiso 1 1 calc R U . . .
C56 C 0.9200(12) 0.4525(12) 0.9785(11) 0.117(9) Uani 1 1 d . . . . .
H56 H 0.9564 0.4444 1.0187 0.140 Uiso 1 1 calc R U . . .
C57 C 0.8610(13) 0.4722(11) 0.9770(8) 0.105(7) Uani 1 1 d . . . . .
H57 H 0.8555 0.4745 1.0160 0.127 Uiso 1 1 calc R U . . .
Gd1 Gd 0.73552(2) 1.01175(3) 0.25189(2) 0.02678(13) Uani 1 1 d . . . . .
O6 O 0.7165(3) 0.9785(4) 0.1453(3) 0.0318(15) Uani 1 1 d . . . . .
O4 O 0.6589(3) 1.1093(4) 0.1873(3) 0.0389(17) Uani 1 1 d . . . . .
O5 O 0.6329(3) 0.9398(4) 0.2041(3) 0.0364(17) Uani 1 1 d . . . . .
O1 O 0.8054(3) 1.0249(5) 0.3632(3) 0.0380(17) Uani 1 1 d . . . . .
O3 O 0.6734(3) 1.0552(4) 0.3066(3) 0.0336(16) Uani 1 1 d . . . . .
O2 O 0.8430(3) 0.9727(4) 0.2661(3) 0.0342(16) Uani 1 1 d . . . . .
F18 F 0.7311(4) 0.9626(5) 0.0370(3) 0.067(2) Uani 1 1 d . . . . .
F17 F 0.6294(4) 0.9317(5) -0.0158(3) 0.075(2) Uani 1 1 d . . . . .
C15 C 0.6705(6) 0.9771(8) 0.0313(5) 0.049(3) Uani 1 1 d . . . . .
F16 F 0.6572(4) 1.0514(4) 0.0145(3) 0.066(2) Uani 1 1 d . . . . .
F4 F 0.9543(4) 0.9943(6) 0.2474(5) 0.094(3) Uani 1 1 d . . . . .
C14 C 0.6655(5) 0.9629(6) 0.0964(5) 0.033(2) Uani 1 1 d . . . . .
F15 F 0.5264(4) 0.8437(6) 0.1771(4) 0.092(3) Uani 1 1 d . . . . .
F5 F 0.9511(4) 0.8771(6) 0.2794(5) 0.089(3) Uani 1 1 d . . . . .
C8 C 0.5819(5) 1.1271(7) 0.2327(5) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.5402 1.1490 0.2258 0.050 Uiso 1 1 calc R U . . .
F2 F 0.9406(4) 1.0479(5) 0.5026(3) 0.075(2) Uani 1 1 d . . . . .
C12 C 0.5934(5) 0.9285(6) 0.1477(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.8640(5) 1.0123(7) 0.3964(5) 0.044(3) Uani 1 1 d . . . . .
F14 F 0.4861(4) 0.8778(7) 0.0816(4) 0.093(3) Uani 1 1 d . . . . .
F12 F 0.5604(6) 1.1448(6) 0.0727(4) 0.116(4) Uani 1 1 d . . . . .
C7 C 0.6188(5) 1.0893(6) 0.2906(5) 0.039(2) Uani 1 1 d D . . . .
C13 C 0.6034(5) 0.9382(7) 0.0918(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.5686 0.9282 0.0509 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8974(5) 0.9743(8) 0.3129(6) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.5928(5) 1.0885(6) 0.3430(5) 0.054(3) Uani 1 1 d D U . . .
C11 C 0.5237(5) 0.9049(8) 0.1392(6) 0.047(3) Uani 1 1 d . . . . .
F6 F 1.0142(4) 0.9626(8) 0.3423(5) 0.124(4) Uani 1 1 d . . . . .
C3 C 0.9129(5) 0.9907(10) 0.3766(5) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.9574 0.9872 0.4073 0.078 Uiso 1 1 calc R U . . .
C1 C 0.8840(7) 1.0118(10) 0.4696(6) 0.064(4) Uani 1 1 d . . . . .
F10 F 0.5829(6) 1.2492(6) 0.1234(4) 0.101(3) Uani 1 1 d . . . . .
F3 F 0.8931(7) 0.9379(6) 0.4913(4) 0.121(4) Uani 1 1 d . . . . .
F1 F 0.8402(4) 1.0473(8) 0.4858(4) 0.104(4) Uani 1 1 d . . . . .
F13 F 0.4947(4) 0.9603(6) 0.1528(7) 0.122(5) Uani 1 1 d . . . . .
C9 C 0.6043(5) 1.1338(7) 0.1849(5) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.5615(7) 1.1762(9) 0.1240(6) 0.060(4) Uani 1 1 d . . . . .
C5 C 0.9556(6) 0.9515(9) 0.2956(6) 0.054(3) Uani 1 1 d . . . . .
F11 F 0.5006(5) 1.1859(9) 0.1169(5) 0.146(6) Uani 1 1 d . . . . .
F7A F 0.5326(6) 1.1152(9) 0.3239(6) 0.129(6) Uani 0.843(13) 1 d D U P A 1
F8A F 0.6302(8) 1.1304(9) 0.3917(6) 0.145(7) Uani 0.843(13) 1 d D U P A 1
F9A F 0.5917(5) 1.0180(5) 0.3649(4) 0.066(3) Uani 0.843(13) 1 d D U P A 1
F7B F 0.5781(14) 1.1591(11) 0.3541(15) 0.066(3) Uani 0.157(13) 1 d D U P A 2
F9B F 0.5409(9) 1.0453(14) 0.3276(15) 0.145(7) Uani 0.157(13) 1 d D U P A 2
F8B F 0.6364(13) 1.0611(15) 0.3965(10) 0.129(6) Uani 0.157(13) 1 d D U P A 2
Gd2 Gd 0.74304(2) 0.24801(3) 0.76341(2) 0.02633(13) Uani 1 1 d . . . . .
O12 O 0.7118(3) 0.2148(4) 0.6541(3) 0.0346(16) Uani 1 1 d . . . . .
O13 O 0.6882(3) 0.2917(4) 0.8267(3) 0.0390(17) Uani 1 1 d . . . . .
O14 O 0.6633(3) 0.3456(4) 0.7041(3) 0.0380(17) Uani 1 1 d . . . . .
O9 O 0.8467(4) 0.2105(4) 0.7685(4) 0.0415(18) Uani 1 1 d . . . . .
O10 O 0.8189(3) 0.2553(4) 0.8726(3) 0.0357(16) Uani 1 1 d . . . . .
F36 F 0.5846(5) 0.4860(5) 0.6458(4) 0.087(3) Uani 1 1 d . . . . .
O11 O 0.6427(3) 0.1773(4) 0.7289(3) 0.0359(16) Uani 1 1 d . . . . .
F35 F 0.5598(4) 0.3801(5) 0.5933(4) 0.085(3) Uani 1 1 d . . . . .
C40 C 0.5987(5) 0.1747(6) 0.6155(5) 0.040(3) Uani 1 1 d . . . . .
H45 H 0.5599 0.1643 0.5778 0.048 Uiso 1 1 calc R U . . .
F22 F 0.8635(5) 0.2771(7) 0.9967(4) 0.106(4) Uani 1 1 d . . . . .
F28 F 0.6060(5) 0.1621(6) 0.4990(4) 0.097(3) Uani 1 1 d . . . . .
C41 C 0.6567(5) 0.1980(6) 0.6097(4) 0.035(2) Uani 1 1 d . . . . .
C45 C 0.5919(5) 0.3589(7) 0.7573(6) 0.046(3) Uani 1 1 d . . . . .
H40 H 0.5501 0.3776 0.7532 0.055 Uiso 1 1 calc R U . . .
F19 F 0.9580(5) 0.2341(6) 0.7473(6) 0.115(4) Uani 1 1 d . . . . .
F21 F 0.9440(4) 0.1117(5) 0.7619(6) 0.105(4) Uani 1 1 d . . . . .
F29 F 0.7093(5) 0.1933(5) 0.5381(4) 0.082(3) Uani 1 1 d . . . . .
C39 C 0.5974(5) 0.1669(6) 0.6744(5) 0.035(2) Uani 1 1 d D . . . .
F23 F 0.8992(7) 0.1604(6) 0.9955(5) 0.144(6) Uani 1 1 d . . . . .
C46 C 0.6092(5) 0.3684(6) 0.7061(5) 0.041(3) Uani 1 1 d . . . . .
C44 C 0.6332(5) 0.3233(7) 0.8139(5) 0.043(3) Uani 1 1 d . . . . .
C38 C 0.5307(5) 0.1419(6) 0.6759(5) 0.051(3) Uani 1 1 d D U . . .
F30 F 0.6365(5) 0.2828(5) 0.5224(4) 0.087(3) Uani 1 1 d . . . . .
C35 C 0.9231(6) 0.2155(8) 0.8787(7) 0.065(4) Uani 1 1 d . . . . .
H35 H 0.9679 0.2068 0.9073 0.078 Uiso 1 1 calc R U . . .
C43 C 0.6115(7) 0.3195(9) 0.8694(7) 0.058(3) Uani 1 1 d . . . . .
F31 F 0.6122(6) 0.2452(6) 0.8894(5) 0.105(4) Uani 1 1 d . . . . .
C33 C 0.9566(7) 0.1827(9) 0.7901(10) 0.079(5) Uani 1 1 d . . . . .
C36 C 0.8778(6) 0.2384(7) 0.9034(6) 0.053(3) Uani 1 1 d . . . . .
F20 F 1.0166(4) 0.1807(8) 0.8362(6) 0.131(5) Uani 1 1 d . . . . .
F24 F 0.9629(5) 0.2589(7) 1.0075(5) 0.122(4) Uani 1 1 d . . . . .
C47 C 0.5633(6) 0.4125(9) 0.6466(6) 0.058(3) Uani 1 1 d . . . . .
F34 F 0.5029(4) 0.4186(7) 0.6428(5) 0.111(4) Uani 1 1 d . . . . .
C42 C 0.6511(8) 0.2089(8) 0.5407(6) 0.060(4) Uani 1 1 d . . . . .
F32 F 0.5522(6) 0.3440(10) 0.8548(6) 0.159(6) Uani 1 1 d . . . . .
C37 C 0.9007(8) 0.2362(11) 0.9766(7) 0.079(5) Uani 1 1 d . . . . .
F33 F 0.6517(7) 0.3574(8) 0.9190(5) 0.135(5) Uani 1 1 d . . . . .
C34 C 0.9038(6) 0.2056(7) 0.8137(7) 0.053(3) Uani 1 1 d . . . . .
F25A F 0.4971(12) 0.1003(19) 0.6270(11) 0.095(5) Uani 0.353(13) 1 d D U P B 1
F26A F 0.5364(11) 0.1037(18) 0.7244(10) 0.140(8) Uani 0.353(13) 1 d D U P B 1
F27A F 0.4990(12) 0.2044(11) 0.6730(18) 0.165(9) Uani 0.353(13) 1 d D U P B 1
F26B F 0.5295(9) 0.0675(7) 0.6807(16) 0.165(9) Uani 0.647(13) 1 d D U P B 2
F27B F 0.5227(7) 0.1703(14) 0.7234(7) 0.095(5) Uani 0.647(13) 1 d D U P B 2
F25B F 0.4806(5) 0.1627(17) 0.6281(7) 0.140(8) Uani 0.647(13) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O15 N3 1.285(10) . ?
O15 Gd2 2.368(6) . ?
O7 N2 1.277(10) . ?
O7 Gd1 2.371(7) . ?
O8 N1 1.294(11) 2_655 ?
O8 Gd1 2.395(7) . ?
O16 N4 1.297(11) 2_646 ?
O16 Gd2 2.381(7) . ?
N2 C26 1.316(13) . ?
N2 C28 1.511(12) . ?
N3 C58 1.361(12) . ?
N3 C60 1.517(12) . ?
N4 O16 1.297(10) 2_656 ?
N4 C58 1.328(13) . ?
N4 C59 1.499(13) . ?
N1 O8 1.294(11) 2_645 ?
N1 C26 1.354(13) . ?
N1 C27 1.509(13) . ?
C26 C19 1.462(14) . ?
C28 C29 1.499(18) . ?
C28 C30 1.527(16) . ?
C28 C27 1.541(16) . ?
C48 C49 1.357(15) . ?
C48 C53 1.435(16) . ?
C48 C58 1.453(13) . ?
C19 C18 1.378(15) . ?
C19 C20 1.408(16) . ?
C20 C21 1.428(17) . ?
C20 C25 1.435(18) . ?
C59 C61 1.520(19) . ?
C59 C62 1.531(16) . ?
C59 C60 1.541(16) . ?
C27 C31 1.529(16) . ?
C27 C32 1.531(18) . ?
C21 C16 1.40(2) . ?
C21 C22 1.41(2) . ?
C53 C54 1.418(19) . ?
C53 C52 1.420(18) . ?
C49 C50 1.443(17) . ?
C17 C16 1.36(2) . ?
C17 C18 1.415(16) . ?
C60 C64 1.509(17) . ?
C60 C63 1.548(19) . ?
C25 C24 1.349(19) . ?
C52 C51 1.35(2) . ?
C52 C57 1.48(2) . ?
C51 C50 1.36(2) . ?
C54 C55 1.33(2) . ?
C24 C23 1.40(3) . ?
C22 C23 1.35(3) . ?
C55 C56 1.38(3) . ?
C56 C57 1.34(3) . ?
Gd1 O3 2.336(6) . ?
Gd1 O6 2.361(6) . ?
Gd1 O2 2.372(6) . ?
Gd1 O1 2.379(6) . ?
Gd1 O4 2.389(7) . ?
Gd1 O5 2.413(6) . ?
O6 C14 1.247(12) . ?
O4 C9 1.266(12) . ?
O5 C12 1.237(11) . ?
O1 C2 1.226(12) . ?
O3 C7 1.256(12) . ?
O2 C4 1.240(13) . ?
F18 C15 1.325(14) . ?
F17 C15 1.327(14) . ?
C15 F16 1.307(14) . ?
C15 C14 1.558(13) . ?
F4 C5 1.306(15) . ?
C14 C13 1.406(14) . ?
F15 C11 1.332(15) . ?
F5 C5 1.300(16) . ?
C8 C9 1.382(15) . ?
C8 C7 1.389(15) . ?
F2 C1 1.319(15) . ?
C12 C13 1.396(13) . ?
C12 C11 1.536(14) . ?
C2 C3 1.390(16) . ?
C2 C1 1.543(16) . ?
F14 C11 1.314(14) . ?
F12 C10 1.279(15) . ?
C7 C6 1.531(14) . ?
C4 C3 1.379(16) . ?
C4 C5 1.552(15) . ?
C6 F7B 1.287(15) . ?
C6 F8B 1.291(15) . ?
C6 F8A 1.290(11) . ?
C6 F9A 1.294(11) . ?
C6 F9B 1.288(15) . ?
C6 F7A 1.306(11) . ?
C11 F13 1.248(14) . ?
F6 C5 1.312(15) . ?
C1 F1 1.323(17) . ?
C1 F3 1.326(18) . ?
F10 C10 1.321(17) . ?
C9 C10 1.504(16) . ?
C10 F11 1.309(16) . ?
Gd2 O9 2.351(7) . ?
Gd2 O11 2.362(7) . ?
Gd2 O13 2.366(7) . ?
Gd2 O10 2.367(7) . ?
Gd2 O12 2.368(7) . ?
Gd2 O14 2.387(7) . ?
O12 C41 1.258(12) . ?
O13 C44 1.255(13) . ?
O14 C46 1.285(12) . ?
O9 C34 1.265(15) . ?
O10 C36 1.239(13) . ?
F36 C47 1.331(16) . ?
O11 C39 1.247(12) . ?
F35 C47 1.310(15) . ?
C40 C39 1.366(14) . ?
C40 C41 1.408(15) . ?
F22 C37 1.301(19) . ?
F28 C42 1.321(15) . ?
C41 C42 1.543(15) . ?
C45 C44 1.376(16) . ?
C45 C46 1.386(15) . ?
F19 C33 1.317(19) . ?
F21 C33 1.333(17) . ?
F29 C42 1.349(16) . ?
C39 C38 1.561(15) . ?
F23 C37 1.355(19) . ?
C46 C47 1.513(16) . ?
C44 C43 1.536(15) . ?
C38 F26A 1.242(14) . ?
C38 F25B 1.244(12) . ?
C38 F27A 1.254(14) . ?
C38 F26B 1.261(13) . ?
C38 F27B 1.266(12) . ?
C38 F25A 1.268(14) . ?
F30 C42 1.313(15) . ?
C35 C34 1.375(19) . ?
C35 C36 1.401(18) . ?
C43 F33 1.286(16) . ?
C43 F32 1.290(16) . ?
C43 F31 1.331(16) . ?
C33 F20 1.316(19) . ?
C33 C34 1.533(17) . ?
C36 C37 1.534(19) . ?
F24 C37 1.323(17) . ?
C47 F34 1.318(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 O15 Gd2 138.9(6) . . ?
N2 O7 Gd1 148.7(6) . . ?
N1 O8 Gd1 140.3(6) 2_655 . ?
N4 O16 Gd2 147.1(6) 2_646 . ?
O7 N2 C26 124.6(8) . . ?
O7 N2 C28 121.1(8) . . ?
C26 N2 C28 113.8(8) . . ?
O15 N3 C58 125.6(8) . . ?
O15 N3 C60 121.7(8) . . ?
C58 N3 C60 112.3(8) . . ?
O16 N4 C58 123.4(8) 2_656 . ?
O16 N4 C59 120.4(8) 2_656 . ?
C58 N4 C59 115.8(8) . . ?
O8 N1 C26 124.7(9) 2_645 . ?
O8 N1 C27 122.1(8) 2_645 . ?
C26 N1 C27 112.5(8) . . ?
N2 C26 N1 107.7(9) . . ?
N2 C26 C19 127.2(10) . . ?
N1 C26 C19 125.0(10) . . ?
C29 C28 N2 105.8(9) . . ?
C29 C28 C30 113.5(11) . . ?
N2 C28 C30 107.3(9) . . ?
C29 C28 C27 113.6(10) . . ?
N2 C28 C27 100.8(8) . . ?
C30 C28 C27 114.4(10) . . ?
C49 C48 C53 122.8(11) . . ?
C49 C48 C58 118.9(10) . . ?
C53 C48 C58 118.3(10) . . ?
N4 C58 N3 106.4(8) . . ?
N4 C58 C48 128.0(9) . . ?
N3 C58 C48 125.6(9) . . ?
C18 C19 C20 120.3(10) . . ?
C18 C19 C26 118.3(10) . . ?
C20 C19 C26 121.2(10) . . ?
C19 C20 C21 119.0(12) . . ?
C19 C20 C25 122.9(11) . . ?
C21 C20 C25 118.1(12) . . ?
N4 C59 C61 106.3(10) . . ?
N4 C59 C62 108.2(9) . . ?
C61 C59 C62 113.7(11) . . ?
N4 C59 C60 100.0(8) . . ?
C61 C59 C60 112.8(10) . . ?
C62 C59 C60 114.5(11) . . ?
N1 C27 C31 108.9(9) . . ?
N1 C27 C32 104.8(10) . . ?
C31 C27 C32 110.0(11) . . ?
N1 C27 C28 100.2(8) . . ?
C31 C27 C28 116.0(11) . . ?
C32 C27 C28 115.5(10) . . ?
C16 C21 C22 123.5(15) . . ?
C16 C21 C20 118.3(12) . . ?
C22 C21 C20 118.2(16) . . ?
C54 C53 C52 119.1(13) . . ?
C54 C53 C48 125.1(11) . . ?
C52 C53 C48 115.6(13) . . ?
C48 C49 C50 118.5(12) . . ?
C16 C17 C18 118.5(13) . . ?
C64 C60 N3 109.1(9) . . ?
C64 C60 C59 115.9(12) . . ?
N3 C60 C59 101.4(8) . . ?
C64 C60 C63 109.7(12) . . ?
N3 C60 C63 104.5(11) . . ?
C59 C60 C63 115.2(11) . . ?
C24 C25 C20 120.5(15) . . ?
C19 C18 C17 120.8(13) . . ?
C51 C52 C53 121.1(14) . . ?
C51 C52 C57 123.1(16) . . ?
C53 C52 C57 115.8(17) . . ?
C52 C51 C50 123.3(13) . . ?
C17 C16 C21 122.9(11) . . ?
C55 C54 C53 122.3(17) . . ?
C51 C50 C49 118.5(13) . . ?
C25 C24 C23 121.1(18) . . ?
C23 C22 C21 122.2(17) . . ?
C54 C55 C56 121(2) . . ?
C22 C23 C24 119.9(16) . . ?
C57 C56 C55 121(2) . . ?
C56 C57 C52 120.9(19) . . ?
O3 Gd1 O6 137.3(2) . . ?
O3 Gd1 O7 91.8(2) . . ?
O6 Gd1 O7 102.0(2) . . ?
O3 Gd1 O2 143.4(2) . . ?
O6 Gd1 O2 79.3(2) . . ?
O7 Gd1 O2 74.9(2) . . ?
O3 Gd1 O1 70.6(2) . . ?
O6 Gd1 O1 152.1(2) . . ?
O7 Gd1 O1 70.6(3) . . ?
O2 Gd1 O1 72.8(2) . . ?
O3 Gd1 O4 71.7(2) . . ?
O6 Gd1 O4 75.5(2) . . ?
O7 Gd1 O4 147.5(2) . . ?
O2 Gd1 O4 134.2(2) . . ?
O1 Gd1 O4 125.4(3) . . ?
O3 Gd1 O8 105.8(3) . . ?
O6 Gd1 O8 90.0(3) . . ?
O7 Gd1 O8 138.7(3) . . ?
O2 Gd1 O8 68.7(2) . . ?
O1 Gd1 O8 80.3(3) . . ?
O4 Gd1 O8 73.7(3) . . ?
O3 Gd1 O5 74.9(2) . . ?
O6 Gd1 O5 71.5(2) . . ?
O7 Gd1 O5 72.2(3) . . ?
O2 Gd1 O5 129.5(2) . . ?
O1 Gd1 O5 127.4(2) . . ?
O4 Gd1 O5 76.5(3) . . ?
O8 Gd1 O5 148.1(3) . . ?
C14 O6 Gd1 133.0(6) . . ?
C9 O4 Gd1 132.7(7) . . ?
C12 O5 Gd1 132.7(6) . . ?
C2 O1 Gd1 134.5(7) . . ?
C7 O3 Gd1 134.9(6) . . ?
C4 O2 Gd1 133.1(7) . . ?
F16 C15 F18 107.6(11) . . ?
F16 C15 F17 108.6(10) . . ?
F18 C15 F17 107.8(10) . . ?
F16 C15 C14 109.3(9) . . ?
F18 C15 C14 110.6(9) . . ?
F17 C15 C14 112.8(10) . . ?
O6 C14 C13 129.1(9) . . ?
O6 C14 C15 115.2(9) . . ?
C13 C14 C15 115.6(9) . . ?
C9 C8 C7 121.8(10) . . ?
O5 C12 C13 128.5(9) . . ?
O5 C12 C11 114.5(9) . . ?
C13 C12 C11 116.9(9) . . ?
O1 C2 C3 128.4(10) . . ?
O1 C2 C1 115.2(10) . . ?
C3 C2 C1 116.1(10) . . ?
O3 C7 C8 127.3(10) . . ?
O3 C7 C6 113.8(9) . . ?
C8 C7 C6 118.9(9) . . ?
C12 C13 C14 119.5(9) . . ?
O2 C4 C3 129.8(10) . . ?
O2 C4 C5 113.4(10) . . ?
C3 C4 C5 116.8(10) . . ?
F7B C6 F8B 107.2(16) . . ?
F8A C6 F9A 106.1(10) . . ?
F7B C6 F9B 107.6(16) . . ?
F8B C6 F9B 107.0(16) . . ?
F8A C6 F7A 107.8(11) . . ?
F9A C6 F7A 105.2(9) . . ?
F7B C6 C7 110.9(16) . . ?
F8B C6 C7 111.5(17) . . ?
F8A C6 C7 110.7(9) . . ?
F9A C6 C7 112.6(8) . . ?
F9B C6 C7 112.4(17) . . ?
F7A C6 C7 113.9(9) . . ?
F13 C11 F14 109.3(11) . . ?
F13 C11 F15 107.7(11) . . ?
F14 C11 F15 102.8(11) . . ?
F13 C11 C12 112.0(10) . . ?
F14 C11 C12 114.0(10) . . ?
F15 C11 C12 110.4(9) . . ?
C4 C3 C2 120.7(10) . . ?
F2 C1 F1 105.7(12) . . ?
F2 C1 F3 105.0(12) . . ?
F1 C1 F3 109.6(13) . . ?
F2 C1 C2 113.4(11) . . ?
F1 C1 C2 112.9(11) . . ?
F3 C1 C2 110.0(12) . . ?
O4 C9 C8 126.7(10) . . ?
O4 C9 C10 114.9(10) . . ?
C8 C9 C10 118.3(10) . . ?
F12 C10 F11 108.4(13) . . ?
F12 C10 F10 104.3(13) . . ?
F11 C10 F10 104.0(12) . . ?
F12 C10 C9 114.6(11) . . ?
F11 C10 C9 113.5(12) . . ?
F10 C10 C9 111.1(12) . . ?
F5 C5 F4 108.7(12) . . ?
F5 C5 F6 107.5(12) . . ?
F4 C5 F6 106.0(12) . . ?
F5 C5 C4 109.7(11) . . ?
F4 C5 C4 110.5(10) . . ?
F6 C5 C4 114.2(11) . . ?
O9 Gd2 O11 130.9(2) . . ?
O9 Gd2 O13 143.1(3) . . ?
O11 Gd2 O13 72.8(2) . . ?
O9 Gd2 O10 72.9(3) . . ?
O11 Gd2 O10 122.7(2) . . ?
O13 Gd2 O10 70.2(2) . . ?
O9 Gd2 O12 80.8(3) . . ?
O11 Gd2 O12 72.9(2) . . ?
O13 Gd2 O12 136.0(2) . . ?
O10 Gd2 O12 153.5(2) . . ?
O9 Gd2 O15 68.1(2) . . ?
O11 Gd2 O15 148.4(2) . . ?
O13 Gd2 O15 107.2(3) . . ?
O10 Gd2 O15 84.8(3) . . ?
O12 Gd2 O15 88.7(2) . . ?
O9 Gd2 O16 72.2(2) . . ?
O11 Gd2 O16 70.6(2) . . ?
O13 Gd2 O16 97.3(3) . . ?
O10 Gd2 O16 72.5(2) . . ?
O12 Gd2 O16 96.4(2) . . ?
O15 Gd2 O16 138.5(2) . . ?
O9 Gd2 O14 134.2(2) . . ?
O11 Gd2 O14 77.3(2) . . ?
O13 Gd2 O14 71.4(2) . . ?
O10 Gd2 O14 126.9(2) . . ?
O12 Gd2 O14 74.9(2) . . ?
O15 Gd2 O14 73.1(2) . . ?
O16 Gd2 O14 147.8(2) . . ?
C41 O12 Gd2 131.7(6) . . ?
C44 O13 Gd2 133.9(7) . . ?
C46 O14 Gd2 132.4(7) . . ?
C34 O9 Gd2 133.8(8) . . ?
C36 O10 Gd2 135.4(8) . . ?
C39 O11 Gd2 131.7(7) . . ?
C39 C40 C41 121.0(10) . . ?
O12 C41 C40 127.9(9) . . ?
O12 C41 C42 115.7(10) . . ?
C40 C41 C42 116.2(10) . . ?
C44 C45 C46 122.2(10) . . ?
O11 C39 C40 129.3(10) . . ?
O11 C39 C38 113.5(8) . . ?
C40 C39 C38 117.3(9) . . ?
O14 C46 C45 126.1(10) . . ?
O14 C46 C47 114.1(10) . . ?
C45 C46 C47 119.7(10) . . ?
O13 C44 C45 127.6(10) . . ?
O13 C44 C43 113.8(11) . . ?
C45 C44 C43 118.6(10) . . ?
F26A C38 F27A 109.2(15) . . ?
F25B C38 F26B 108.3(13) . . ?
F25B C38 F27B 104.7(12) . . ?
F26B C38 F27B 106.6(13) . . ?
F26A C38 F25A 107.7(15) . . ?
F27A C38 F25A 107.7(14) . . ?
F26A C38 C39 114.5(13) . . ?
F25B C38 C39 114.8(11) . . ?
F27A C38 C39 107.1(14) . . ?
F26B C38 C39 109.0(10) . . ?
F27B C38 C39 113.1(10) . . ?
F25A C38 C39 110.4(13) . . ?
C34 C35 C36 121.0(12) . . ?
F33 C43 F32 109.4(13) . . ?
F33 C43 F31 105.0(14) . . ?
F32 C43 F31 104.8(13) . . ?
F33 C43 C44 111.4(11) . . ?
F32 C43 C44 114.5(12) . . ?
F31 C43 C44 111.2(10) . . ?
F20 C33 F19 106.3(12) . . ?
F20 C33 F21 107.7(13) . . ?
F19 C33 F21 107.2(16) . . ?
F20 C33 C34 113.4(16) . . ?
F19 C33 C34 110.8(12) . . ?
F21 C33 C34 111.0(10) . . ?
O10 C36 C35 127.3(12) . . ?
O10 C36 C37 114.8(12) . . ?
C35 C36 C37 117.7(12) . . ?
F35 C47 F34 107.9(12) . . ?
F35 C47 F36 105.0(12) . . ?
F34 C47 F36 106.6(11) . . ?
F35 C47 C46 112.9(10) . . ?
F34 C47 C46 112.8(12) . . ?
F36 C47 C46 111.0(11) . . ?
F30 C42 F28 108.9(12) . . ?
F30 C42 F29 106.7(12) . . ?
F28 C42 F29 108.1(11) . . ?
F30 C42 C41 110.0(10) . . ?
F28 C42 C41 112.3(11) . . ?
F29 C42 C41 110.6(11) . . ?
F22 C37 F24 109.8(14) . . ?
F22 C37 F23 106.4(16) . . ?
F24 C37 F23 105.1(13) . . ?
F22 C37 C36 113.6(12) . . ?
F24 C37 C36 112.1(15) . . ?
F23 C37 C36 109.3(13) . . ?
O9 C34 C35 129.2(11) . . ?
O9 C34 C33 112.7(13) . . ?
C35 C34 C33 118.0(13) . . ?

_refine_diff_density_max         4.209
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_Y_mononuclear
_database_code_depnum_ccdc_archive 'CCDC 1937770'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Y_mononuclear       
;
PROBLEM: Short Inter D...A Contact  O11      ..O13      .       2.28 Ang.  
RESPONSE:These oxygen atoms were probably involved in hydrogen bondings, but 
hydrogen atoms of lattice water molecules were not added in the 
structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H41 F18 N4 O10 Y, 4(O)'
_chemical_formula_sum            'C49 H41 F18 N4 O14 Y'
_chemical_formula_weight         1340.77

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'
Y Y -2.7962 3.5667 '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                   12.7544(8)
_cell_length_b                   14.3568(10)
_cell_length_c                   19.1732(12)
_cell_angle_alpha                73.103(3)
_cell_angle_beta                 88.416(3)
_cell_angle_gamma                68.899(3)
_cell_volume                     3122.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      2.1643
_cell_measurement_theta_max      18.0299

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    1.047
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS, Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   fine-focus
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47995
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             8647
_reflns_number_gt                6931
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+29.8472P] 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         8647
_refine_ls_number_parameters     802
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.1023
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.2244
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_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
Y1 Y 0.76237(7) 0.96726(7) 0.73396(4) 0.0394(3) Uani 1 1 d . . . . .
F1 F 0.7555(8) 1.3395(6) 0.7890(5) 0.120(3) Uani 1 1 d . . . . .
F2 F 0.6191(7) 1.2909(7) 0.8170(4) 0.112(3) Uani 1 1 d . . . . .
F3 F 0.7807(8) 1.1981(6) 0.8734(4) 0.123(3) Uani 1 1 d . . . . .
O4 O 0.8426(5) 1.0733(5) 0.6553(3) 0.0515(15) Uani 1 1 d . . . . .
F6 F 1.0479(7) 1.1291(11) 0.6295(5) 0.178(5) Uani 1 1 d . . . . .
F4 F 0.9277(11) 1.2694(8) 0.5724(8) 0.215(7) Uani 1 1 d . . . . .
F5 F 0.9482(10) 1.1406(11) 0.5465(5) 0.170(5) Uani 1 1 d . . . . .
O6 O 0.7361(5) 0.9585(5) 0.6151(3) 0.0488(15) Uani 1 1 d . . . . .
O5 O 0.6733(5) 0.8460(5) 0.7446(3) 0.0451(14) Uani 1 1 d . . . . .
F13 F 0.5175(11) 0.7652(11) 0.7847(7) 0.190(6) Uani 1 1 d . . . . .
F14 F 0.6434(11) 0.6480(10) 0.7626(7) 0.188(6) Uani 1 1 d . . . . .
F15 F 0.5090(8) 0.7346(9) 0.6866(5) 0.154(4) Uani 1 1 d . . . . .
O10 O 0.3015(6) 1.3898(6) 0.6482(4) 0.076(2) Uani 1 1 d . . . . .
O9 O 1.2147(6) 0.5496(7) 0.8604(4) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.7352(5) 0.9191(4) 0.8566(3) 0.0430(14) Uani 1 1 d . . . . .
F11 F 0.6605(8) 0.8502(8) 0.9849(4) 0.131(3) Uani 1 1 d . . . . .
F12 F 0.7634(7) 0.8945(8) 1.0400(3) 0.133(4) Uani 1 1 d . . . . .
F10 F 0.6242(7) 1.0053(7) 0.9702(4) 0.128(3) Uani 1 1 d . . . . .
O3 O 0.7142(5) 1.1239(5) 0.7665(3) 0.0573(16) Uani 1 1 d . . . . .
C37 C 0.8298(8) 1.2100(8) 0.7026(5) 0.060(3) Uani 1 1 d . . . . .
H37 H 0.8548 1.2647 0.6983 0.072 Uiso 1 1 calc R U . . .
C47 C 0.6453(9) 0.8392(9) 0.6255(5) 0.069(3) Uani 1 1 d . . . . .
H47 H 0.6173 0.8072 0.5989 0.083 Uiso 1 1 calc R U . . .
O8 O 0.5710(5) 1.0581(5) 0.7010(3) 0.0512(15) Uani 1 1 d . . . . .
C26 C 0.5528(9) 1.2152(9) 0.5542(5) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.5312 1.1586 0.5583 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5309(8) 1.4136(8) 0.6493(6) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.4897 1.3960 0.6884 0.079 Uiso 1 1 calc R U . . .
O7 O 0.9029(5) 0.8170(5) 0.7260(3) 0.0509(15) Uani 1 1 d . . . . .
C16 C 1.0907(9) 0.6820(8) 0.9623(5) 0.065(3) Uani 1 1 d . . . . .
H16 H 1.1378 0.6987 0.9269 0.078 Uiso 1 1 calc R U . . .
C42 C 0.8771(8) 0.9409(7) 0.9198(4) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.8993 0.9433 0.9648 0.061 Uiso 1 1 calc R U . . .
O1 O 0.9278(5) 0.9497(5) 0.7996(3) 0.0535(16) Uani 1 1 d . . . . .
C32 C 0.5651(10) 1.4925(9) 0.6432(7) 0.083(3) Uani 1 1 d . . . . .
H32 H 0.5471 1.5287 0.6777 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1991(10) 1.2644(11) 0.7483(8) 0.112(5) Uani 1 1 d . . . . .
H21A H 0.1808 1.2238 0.7928 0.169 Uiso 1 1 calc R U . . .
H21B H 0.1661 1.3373 0.7448 0.169 Uiso 1 1 calc R U . . .
H21C H 0.1700 1.2527 0.7072 0.169 Uiso 1 1 calc R U . . .
N1 N 1.0065(5) 0.7552(6) 0.7478(3) 0.0417(16) Uani 1 1 d . . . . .
C14 C 1.0396(12) 0.6580(11) 1.0861(7) 0.092(4) Uani 1 1 d . . . . .
H14 H 1.0521 0.6600 1.1330 0.110 Uiso 1 1 calc R U . . .
C36 C 0.7579(8) 1.1910(7) 0.7552(5) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.7273(11) 1.2576(9) 0.8085(6) 0.072(3) Uani 1 1 d . . . . .
C38 C 0.8650(7) 1.1493(8) 0.6566(5) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.9476(11) 1.1739(11) 0.6019(7) 0.078(3) Uani 1 1 d . . . . .
C48 C 0.6959(8) 0.9085(9) 0.5895(5) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.6354(7) 0.8167(8) 0.6995(5) 0.052(2) Uani 1 1 d . . . . .
C45 C 0.5729(12) 0.7454(13) 0.7311(8) 0.086(4) Uani 1 1 d . . . . .
N3 N 0.4836(6) 1.1379(6) 0.7046(4) 0.0463(18) Uani 1 1 d . . . . .
C18 C 0.4573(7) 1.2355(7) 0.6621(4) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.5227(7) 1.2699(7) 0.6038(4) 0.050(2) Uani 1 1 d . . . . .
C34 C 0.5545(7) 1.3555(8) 0.5991(5) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.6196(8) 1.3856(10) 0.5410(6) 0.074(3) Uani 1 1 d . . . . .
C28 C 0.6483(10) 1.3259(13) 0.4909(6) 0.094(4) Uani 1 1 d . . . . .
H28 H 0.6906 1.3441 0.4526 0.112 Uiso 1 1 calc R U . . .
C27 C 0.6172(11) 1.2450(12) 0.4964(6) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.6377 1.2081 0.4624 0.109 Uiso 1 1 calc R U . . .
C30 C 0.6528(10) 1.4701(11) 0.5360(8) 0.092(4) Uani 1 1 d . . . . .
H30 H 0.6932 1.4909 0.4973 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6266(11) 1.5218(10) 0.5869(10) 0.099(5) Uani 1 1 d . . . . .
H31 H 0.6502 1.5770 0.5836 0.119 Uiso 1 1 calc R U . . .
N4 N 0.3569(6) 1.2929(6) 0.6804(4) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.3218(8) 1.2329(9) 0.7482(5) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.3634(13) 1.2636(11) 0.8123(6) 0.099(4) Uani 1 1 d . . . . .
H20A H 0.4438 1.2440 0.8139 0.148 Uiso 1 1 calc R U . . .
H20B H 0.3283 1.3378 0.8038 0.148 Uiso 1 1 calc R U . . .
H20C H 0.3432 1.2277 0.8580 0.148 Uiso 1 1 calc R U . . .
C24 C 0.3923(8) 1.1199(8) 0.7510(5) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.3305(11) 1.0766(12) 0.7077(7) 0.097(4) Uani 1 1 d . . . . .
H22A H 0.2996 1.1275 0.6610 0.145 Uiso 1 1 calc R U . . .
H22B H 0.3829 1.0133 0.7005 0.145 Uiso 1 1 calc R U . . .
H22C H 0.2707 1.0621 0.7346 0.145 Uiso 1 1 calc R U . . .
C23 C 0.4417(10) 1.0426(10) 0.8241(6) 0.096(4) Uani 1 1 d . . . . .
H23A H 0.3821 1.0320 0.8531 0.145 Uiso 1 1 calc R U . . .
H23B H 0.4902 0.9773 0.8177 0.145 Uiso 1 1 calc R U . . .
H23C H 0.4845 1.0689 0.8484 0.145 Uiso 1 1 calc R U . . .
C2 C 1.0929(8) 0.7489(8) 0.6935(5) 0.059(3) Uani 1 1 d . . . . .
C3 C 1.2017(8) 0.6789(9) 0.7447(5) 0.065(3) Uani 1 1 d . . . . .
C6 C 1.2936(11) 0.6007(12) 0.7200(7) 0.124(6) Uani 1 1 d . . . . .
H6A H 1.3220 0.6358 0.6776 0.187 Uiso 1 1 calc R U . . .
H6B H 1.3533 0.5620 0.7584 0.187 Uiso 1 1 calc R U . . .
H6C H 1.2649 0.5535 0.7078 0.187 Uiso 1 1 calc R U . . .
N2 N 1.1538(6) 0.6303(7) 0.8100(4) 0.056(2) Uani 1 1 d . . . . .
C1 C 1.0429(6) 0.6835(7) 0.8112(4) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.9729(7) 0.6601(7) 0.8708(4) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.8818(8) 0.6408(8) 0.8560(5) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.8642 0.6443 0.8083 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8130(9) 0.6157(9) 0.9103(6) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.7504 0.6024 0.8988 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8374(9) 0.6107(9) 0.9795(6) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.7926 0.5917 1.0158 0.086 Uiso 1 1 calc R U . . .
C12 C 0.9293(8) 0.6335(8) 0.9980(5) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.9998(7) 0.6580(7) 0.9428(5) 0.050(2) Uani 1 1 d . . . . .
C15 C 1.1110(11) 0.6814(10) 1.0316(6) 0.085(4) Uani 1 1 d . . . . .
H15 H 1.1722 0.6964 1.0433 0.103 Uiso 1 1 calc R U . . .
C13 C 0.9543(11) 0.6329(10) 1.0699(6) 0.083(4) Uani 1 1 d . . . . .
H13 H 0.9100 0.6145 1.1067 0.100 Uiso 1 1 calc R U . . .
C7 C 1.2518(12) 0.7484(13) 0.7724(8) 0.114(5) Uani 1 1 d . . . . .
H7A H 1.2853 0.7837 0.7332 0.171 Uiso 1 1 calc R U . . .
H7B H 1.1926 0.7992 0.7886 0.171 Uiso 1 1 calc R U . . .
H7C H 1.3081 0.7047 0.8123 0.171 Uiso 1 1 calc R U . . .
C5 C 1.0669(12) 0.6903(14) 0.6454(7) 0.122(6) Uani 1 1 d . . . . .
H5A H 1.0736 0.6215 0.6750 0.183 Uiso 1 1 calc R U . . .
H5B H 0.9914 0.7278 0.6225 0.183 Uiso 1 1 calc R U . . .
H5C H 1.1192 0.6847 0.6085 0.183 Uiso 1 1 calc R U . . .
C4 C 1.0831(11) 0.8554(11) 0.6492(8) 0.118(6) Uani 1 1 d . . . . .
H4A H 1.1390 0.8506 0.6144 0.177 Uiso 1 1 calc R U . . .
H4B H 1.0093 0.8922 0.6237 0.177 Uiso 1 1 calc R U . . .
H4C H 1.0948 0.8925 0.6808 0.177 Uiso 1 1 calc R U . . .
C43 C 0.7784(7) 0.9245(7) 0.9123(4) 0.042(2) Uani 1 1 d . . . . .
C44 C 0.7076(10) 0.9173(10) 0.9775(5) 0.067(3) Uani 1 1 d . . . . .
C41 C 0.9434(7) 0.9537(7) 0.8631(5) 0.049(2) Uani 1 1 d . . . . .
C40 C 1.0458(10) 0.9767(11) 0.8755(6) 0.068(3) Uani 1 1 d . . . . .
F7 F 1.0342(10) 1.0664(9) 0.8533(12) 0.272(11) Uani 1 1 d . . . . .
F8 F 1.0834(11) 0.9514(14) 0.9400(6) 0.219(7) Uani 1 1 d . . . . .
C49 C 0.7038(9) 0.9261(9) 0.5069(6) 0.083(3) Uani 1 1 d D U . . .
F9 F 1.1294(9) 0.9330(15) 0.8490(10) 0.258(10) Uani 1 1 d . . . . .
O11 O 0.8974(17) 0.508(2) 0.6701(19) 0.323(14) Uani 1 1 d . U . . .
O12 O 0.468(3) 0.668(5) 0.9902(16) 0.63(4) Uani 1 1 d . U . . .
O13 O 1.006(4) 0.4874(19) 0.575(2) 0.42(2) Uani 1 1 d . U . . .
O14 O 0.877(3) 0.611(4) 0.529(3) 0.57(4) Uani 1 1 d . U . . .
F16 F 0.679(2) 0.8587(18) 0.4853(11) 0.126(9) Uani 0.4934 1 d D U P A 1
F17 F 0.8024(13) 0.919(2) 0.4893(11) 0.136(13) Uani 0.4934 1 d D U P A 1
F18 F 0.634(2) 1.0168(14) 0.4710(12) 0.136(10) Uani 0.4934 1 d D U P A 1
F17A F 0.733(2) 1.0029(17) 0.4735(11) 0.175(15) Uani 0.5066 1 d D U P A 2
F16A F 0.776(2) 0.8468(15) 0.4920(13) 0.182(13) Uani 0.5066 1 d D U P A 2
F18A F 0.6101(16) 0.944(2) 0.4724(15) 0.24(2) Uani 0.5066 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O7 2.298(6) . ?
Y1 O2 2.305(5) . ?
Y1 O4 2.312(6) . ?
Y1 O8 2.318(6) . ?
Y1 O6 2.358(5) . ?
Y1 O5 2.359(5) . ?
Y1 O3 2.372(6) . ?
Y1 O1 2.383(6) . ?
F1 C35 1.302(12) . ?
F2 C35 1.310(13) . ?
F3 C35 1.324(13) . ?
O4 C38 1.229(10) . ?
F6 C39 1.256(14) . ?
F4 C39 1.253(14) . ?
F5 C39 1.285(14) . ?
O6 C48 1.228(11) . ?
O5 C46 1.241(10) . ?
F13 C45 1.272(14) . ?
F14 C45 1.328(17) . ?
F15 C45 1.274(13) . ?
O10 N4 1.277(9) . ?
O9 N2 1.273(10) . ?
O2 C43 1.249(9) . ?
F11 C44 1.281(13) . ?
F12 C44 1.304(11) . ?
F10 C44 1.298(13) . ?
O3 C36 1.241(10) . ?
C37 C38 1.373(13) . ?
C37 C36 1.379(13) . ?
C37 H37 0.9300 . ?
C47 C46 1.375(13) . ?
C47 C48 1.385(14) . ?
C47 H47 0.9300 . ?
O8 N3 1.297(9) . ?
C26 C25 1.365(13) . ?
C26 C27 1.419(15) . ?
C26 H26 0.9300 . ?
C33 C32 1.328(15) . ?
C33 C34 1.409(14) . ?
C33 H33 0.9300 . ?
O7 N1 1.296(8) . ?
C16 C15 1.358(14) . ?
C16 C17 1.411(13) . ?
C16 H16 0.9300 . ?
C42 C41 1.369(12) . ?
C42 C43 1.380(12) . ?
C42 H42 0.9300 . ?
O1 C41 1.261(9) . ?
C32 C31 1.373(18) . ?
C32 H32 0.9300 . ?
C21 C19 1.464(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 C1 1.309(10) . ?
N1 C2 1.492(11) . ?
C14 C13 1.331(17) . ?
C14 C15 1.412(16) . ?
C14 H14 0.9300 . ?
C36 C35 1.545(14) . ?
C38 C39 1.524(13) . ?
C48 C49 1.535(13) . ?
C46 C45 1.500(14) . ?
N3 C18 1.324(11) . ?
N3 C24 1.498(11) . ?
C18 N4 1.351(11) . ?
C18 C25 1.455(11) . ?
C25 C34 1.407(13) . ?
C34 C29 1.429(13) . ?
C29 C30 1.399(18) . ?
C29 C28 1.424(18) . ?
C28 C27 1.332(18) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C30 C31 1.357(19) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
N4 C19 1.493(11) . ?
C19 C24 1.532(14) . ?
C19 C20 1.582(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 C23 1.493(14) . ?
C24 C22 1.545(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C2 C4 1.479(15) . ?
C2 C5 1.529(16) . ?
C2 C3 1.549(14) . ?
C3 N2 1.478(11) . ?
C3 C6 1.481(15) . ?
C3 C7 1.571(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N2 C1 1.348(10) . ?
C1 C8 1.466(11) . ?
C8 C9 1.342(12) . ?
C8 C17 1.421(12) . ?
C9 C10 1.395(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.347(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(15) . ?
C11 H11 0.9300 . ?
C12 C17 1.419(12) . ?
C12 C13 1.421(15) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C43 C44 1.523(12) . ?
C41 C40 1.498(13) . ?
C40 F7 1.187(14) . ?
C40 F9 1.211(13) . ?
C40 F8 1.241(13) . ?
C49 F17 1.269(13) . ?
C49 F17A 1.278(14) . ?
C49 F16A 1.280(13) . ?
C49 F18 1.282(14) . ?
C49 F18A 1.285(14) . ?
C49 F16 1.292(13) . ?

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 Y1 O2 100.8(2) . . ?
O7 Y1 O4 92.5(2) . . ?
O2 Y1 O4 138.27(19) . . ?
O7 Y1 O8 139.3(2) . . ?
O2 Y1 O8 92.5(2) . . ?
O4 Y1 O8 102.8(2) . . ?
O7 Y1 O6 73.7(2) . . ?
O2 Y1 O6 149.5(2) . . ?
O4 Y1 O6 72.2(2) . . ?
O8 Y1 O6 75.5(2) . . ?
O7 Y1 O5 74.9(2) . . ?
O2 Y1 O5 76.46(18) . . ?
O4 Y1 O5 145.22(19) . . ?
O8 Y1 O5 71.0(2) . . ?
O6 Y1 O5 73.18(19) . . ?
O7 Y1 O3 147.1(2) . . ?
O2 Y1 O3 75.6(2) . . ?
O4 Y1 O3 72.1(2) . . ?
O8 Y1 O3 73.5(2) . . ?
O6 Y1 O3 125.2(2) . . ?
O5 Y1 O3 133.2(2) . . ?
O7 Y1 O1 72.9(2) . . ?
O2 Y1 O1 72.99(19) . . ?
O4 Y1 O1 73.6(2) . . ?
O8 Y1 O1 147.6(2) . . ?
O6 Y1 O1 130.26(19) . . ?
O5 Y1 O1 129.8(2) . . ?
O3 Y1 O1 74.8(2) . . ?
C38 O4 Y1 134.6(5) . . ?
C48 O6 Y1 134.4(6) . . ?
C46 O5 Y1 133.6(6) . . ?
C43 O2 Y1 133.5(5) . . ?
C36 O3 Y1 132.1(6) . . ?
C38 C37 C36 120.9(8) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C46 C47 C48 121.7(8) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
N3 O8 Y1 145.2(5) . . ?
C25 C26 C27 119.7(12) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C32 C33 C34 122.7(11) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
N1 O7 Y1 144.1(5) . . ?
C15 C16 C17 121.5(10) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C41 C42 C43 122.1(7) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C41 O1 Y1 131.0(5) . . ?
C33 C32 C31 121.3(13) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 N1 C1 126.5(6) . . ?
O7 N1 C2 119.0(6) . . ?
C1 N1 C2 113.6(7) . . ?
C13 C14 C15 119.8(11) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
O3 C36 C37 127.6(9) . . ?
O3 C36 C35 114.1(9) . . ?
C37 C36 C35 118.4(9) . . ?
F1 C35 F2 107.0(11) . . ?
F1 C35 F3 107.7(10) . . ?
F2 C35 F3 107.3(10) . . ?
F1 C35 C36 114.1(10) . . ?
F2 C35 C36 112.2(9) . . ?
F3 C35 C36 108.3(9) . . ?
O4 C38 C37 128.5(8) . . ?
O4 C38 C39 114.4(9) . . ?
C37 C38 C39 117.1(9) . . ?
F4 C39 F6 109.4(12) . . ?
F4 C39 F5 102.4(12) . . ?
F6 C39 F5 103.7(13) . . ?
F4 C39 C38 115.2(12) . . ?
F6 C39 C38 111.9(10) . . ?
F5 C39 C38 113.4(10) . . ?
O6 C48 C47 128.3(8) . . ?
O6 C48 C49 114.7(9) . . ?
C47 C48 C49 117.0(8) . . ?
O5 C46 C47 128.6(9) . . ?
O5 C46 C45 115.0(9) . . ?
C47 C46 C45 116.5(9) . . ?
F13 C45 F15 108.4(11) . . ?
F13 C45 F14 100.9(14) . . ?
F15 C45 F14 103.2(12) . . ?
F13 C45 C46 114.3(11) . . ?
F15 C45 C46 117.0(12) . . ?
F14 C45 C46 111.3(11) . . ?
O8 N3 C18 125.8(7) . . ?
O8 N3 C24 119.2(7) . . ?
C18 N3 C24 114.1(7) . . ?
N3 C18 N4 107.2(7) . . ?
N3 C18 C25 124.9(8) . . ?
N4 C18 C25 127.8(8) . . ?
C26 C25 C34 121.4(8) . . ?
C26 C25 C18 117.4(9) . . ?
C34 C25 C18 121.2(8) . . ?
C25 C34 C33 125.1(8) . . ?
C25 C34 C29 119.0(10) . . ?
C33 C34 C29 115.9(11) . . ?
C30 C29 C28 123.1(12) . . ?
C30 C29 C34 119.7(12) . . ?
C28 C29 C34 117.2(12) . . ?
C27 C28 C29 122.8(11) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C27 C26 120.0(12) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C31 C30 C29 120.7(12) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.8(13) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
O10 N4 C18 125.1(7) . . ?
O10 N4 C19 122.6(7) . . ?
C18 N4 C19 112.0(7) . . ?
C21 C19 N4 112.5(9) . . ?
C21 C19 C24 118.7(11) . . ?
N4 C19 C24 101.4(7) . . ?
C21 C19 C20 107.1(10) . . ?
N4 C19 C20 104.9(9) . . ?
C24 C19 C20 111.3(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 N3 110.6(8) . . ?
C23 C24 C19 118.0(9) . . ?
N3 C24 C19 99.7(7) . . ?
C23 C24 C22 111.0(10) . . ?
N3 C24 C22 104.6(8) . . ?
C19 C24 C22 111.7(9) . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C2 N1 110.0(9) . . ?
C4 C2 C5 110.7(11) . . ?
N1 C2 C5 105.5(8) . . ?
C4 C2 C3 118.2(10) . . ?
N1 C2 C3 100.5(7) . . ?
C5 C2 C3 110.7(10) . . ?
N2 C3 C6 112.5(10) . . ?
N2 C3 C2 100.6(7) . . ?
C6 C3 C2 119.6(10) . . ?
N2 C3 C7 103.4(8) . . ?
C6 C3 C7 109.2(11) . . ?
C2 C3 C7 110.2(10) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 N2 C1 125.2(7) . . ?
O9 N2 C3 121.9(7) . . ?
C1 N2 C3 112.8(7) . . ?
N1 C1 N2 108.1(7) . . ?
N1 C1 C8 125.7(7) . . ?
N2 C1 C8 126.1(8) . . ?
C9 C8 C17 120.2(8) . . ?
C9 C8 C1 118.6(8) . . ?
C17 C8 C1 121.3(7) . . ?
C8 C9 C10 121.6(9) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.7(10) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.3(9) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C17 118.7(9) . . ?
C11 C12 C13 122.6(10) . . ?
C17 C12 C13 118.7(10) . . ?
C16 C17 C12 117.8(9) . . ?
C16 C17 C8 123.9(8) . . ?
C12 C17 C8 118.3(8) . . ?
C16 C15 C14 120.3(11) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C13 C12 121.8(11) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C43 C42 128.1(7) . . ?
O2 C43 C44 113.9(8) . . ?
C42 C43 C44 117.9(8) . . ?
F11 C44 F10 104.4(10) . . ?
F11 C44 F12 106.9(10) . . ?
F10 C44 F12 106.3(10) . . ?
F11 C44 C43 113.4(9) . . ?
F10 C44 C43 111.1(9) . . ?
F12 C44 C43 114.0(9) . . ?
O1 C41 C42 127.3(8) . . ?
O1 C41 C40 114.5(8) . . ?
C42 C41 C40 118.2(8) . . ?
F7 C40 F9 103.9(14) . . ?
F7 C40 F8 102.9(13) . . ?
F9 C40 F8 100.7(14) . . ?
F7 C40 C41 115.0(12) . . ?
F9 C40 C41 115.9(9) . . ?
F8 C40 C41 116.4(10) . . ?
F17A C49 F16A 104.9(12) . . ?
F17 C49 F18 108.6(11) . . ?
F17A C49 F18A 104.7(13) . . ?
F16A C49 F18A 105.3(13) . . ?
F17 C49 F16 107.6(10) . . ?
F18 C49 F16 106.7(11) . . ?
F17 C49 C48 111.4(12) . . ?
F17A C49 C48 115.1(13) . . ?
F16A C49 C48 112.7(15) . . ?
F18 C49 C48 110.3(13) . . ?
F18A C49 C48 113.1(16) . . ?
F16 C49 C48 112.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C33 C32 C31 -0.3(18) . . . . ?
Y1 O7 N1 C1 79.2(11) . . . . ?
Y1 O7 N1 C2 -112.4(9) . . . . ?
Y1 O3 C36 C37 20.0(15) . . . . ?
Y1 O3 C36 C35 -158.8(7) . . . . ?
C38 C37 C36 O3 -2.6(16) . . . . ?
C38 C37 C36 C35 176.2(10) . . . . ?
O3 C36 C35 F1 -168.2(10) . . . . ?
C37 C36 C35 F1 12.9(15) . . . . ?
O3 C36 C35 F2 -46.3(13) . . . . ?
C37 C36 C35 F2 134.8(10) . . . . ?
O3 C36 C35 F3 72.0(12) . . . . ?
C37 C36 C35 F3 -106.9(11) . . . . ?
Y1 O4 C38 C37 -13.1(16) . . . . ?
Y1 O4 C38 C39 163.5(7) . . . . ?
C36 C37 C38 O4 -1.5(17) . . . . ?
C36 C37 C38 C39 -178.0(10) . . . . ?
O4 C38 C39 F4 142.3(13) . . . . ?
C37 C38 C39 F4 -40.7(17) . . . . ?
O4 C38 C39 F6 -92.0(14) . . . . ?
C37 C38 C39 F6 85.0(15) . . . . ?
O4 C38 C39 F5 24.8(16) . . . . ?
C37 C38 C39 F5 -158.2(12) . . . . ?
Y1 O6 C48 C47 3.2(16) . . . . ?
Y1 O6 C48 C49 -176.7(6) . . . . ?
C46 C47 C48 O6 -0.9(18) . . . . ?
C46 C47 C48 C49 179.0(10) . . . . ?
Y1 O5 C46 C47 8.1(15) . . . . ?
Y1 O5 C46 C45 -173.2(8) . . . . ?
C48 C47 C46 O5 -4.9(18) . . . . ?
C48 C47 C46 C45 176.5(11) . . . . ?
O5 C46 C45 F13 34.4(18) . . . . ?
C47 C46 C45 F13 -146.8(13) . . . . ?
O5 C46 C45 F15 162.6(12) . . . . ?
C47 C46 C45 F15 -18.5(18) . . . . ?
O5 C46 C45 F14 -79.1(14) . . . . ?
C47 C46 C45 F14 99.7(14) . . . . ?
Y1 O8 N3 C18 81.6(11) . . . . ?
Y1 O8 N3 C24 -109.5(9) . . . . ?
O8 N3 C18 N4 176.0(7) . . . . ?
C24 N3 C18 N4 6.6(10) . . . . ?
O8 N3 C18 C25 -0.1(14) . . . . ?
C24 N3 C18 C25 -169.5(8) . . . . ?
C27 C26 C25 C34 -0.2(15) . . . . ?
C27 C26 C25 C18 -179.7(9) . . . . ?
N3 C18 C25 C26 50.1(13) . . . . ?
N4 C18 C25 C26 -125.2(11) . . . . ?
N3 C18 C25 C34 -129.4(10) . . . . ?
N4 C18 C25 C34 55.4(13) . . . . ?
C26 C25 C34 C33 -177.4(9) . . . . ?
C18 C25 C34 C33 2.0(14) . . . . ?
C26 C25 C34 C29 0.1(14) . . . . ?
C18 C25 C34 C29 179.5(8) . . . . ?
C32 C33 C34 C25 178.5(10) . . . . ?
C32 C33 C34 C29 0.9(15) . . . . ?
C25 C34 C29 C30 -179.4(9) . . . . ?
C33 C34 C29 C30 -1.7(14) . . . . ?
C25 C34 C29 C28 0.0(14) . . . . ?
C33 C34 C29 C28 177.8(9) . . . . ?
C30 C29 C28 C27 179.4(12) . . . . ?
C34 C29 C28 C27 0.0(18) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C25 C26 C27 C28 0.2(18) . . . . ?
C28 C29 C30 C31 -177.5(12) . . . . ?
C34 C29 C30 C31 1.9(17) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
N3 C18 N4 O10 -175.9(9) . . . . ?
C25 C18 N4 O10 0.1(16) . . . . ?
N3 C18 N4 C19 9.8(11) . . . . ?
C25 C18 N4 C19 -174.2(9) . . . . ?
O10 N4 C19 C21 36.6(15) . . . . ?
C18 N4 C19 C21 -149.0(11) . . . . ?
O10 N4 C19 C24 164.5(9) . . . . ?
C18 N4 C19 C24 -21.0(11) . . . . ?
O10 N4 C19 C20 -79.6(11) . . . . ?
C18 N4 C19 C20 94.9(10) . . . . ?
O8 N3 C24 C23 46.0(12) . . . . ?
C18 N3 C24 C23 -143.9(10) . . . . ?
O8 N3 C24 C19 170.9(7) . . . . ?
C18 N3 C24 C19 -19.0(10) . . . . ?
O8 N3 C24 C22 -73.6(10) . . . . ?
C18 N3 C24 C22 96.6(10) . . . . ?
C21 C19 C24 C23 -94.8(13) . . . . ?
N4 C19 C24 C23 141.3(9) . . . . ?
C20 C19 C24 C23 30.2(12) . . . . ?
C21 C19 C24 N3 145.5(10) . . . . ?
N4 C19 C24 N3 21.7(9) . . . . ?
C20 C19 C24 N3 -89.4(9) . . . . ?
C21 C19 C24 C22 35.5(13) . . . . ?
N4 C19 C24 C22 -88.3(9) . . . . ?
C20 C19 C24 C22 160.6(9) . . . . ?
O7 N1 C2 C4 47.9(12) . . . . ?
C1 N1 C2 C4 -142.2(10) . . . . ?
O7 N1 C2 C5 -71.5(11) . . . . ?
C1 N1 C2 C5 98.3(10) . . . . ?
O7 N1 C2 C3 173.4(7) . . . . ?
C1 N1 C2 C3 -16.8(10) . . . . ?
C4 C2 C3 N2 139.1(10) . . . . ?
N1 C2 C3 N2 19.4(9) . . . . ?
C5 C2 C3 N2 -91.7(10) . . . . ?
C4 C2 C3 C6 -97.3(14) . . . . ?
N1 C2 C3 C6 143.0(11) . . . . ?
C5 C2 C3 C6 31.9(15) . . . . ?
C4 C2 C3 C7 30.4(13) . . . . ?
N1 C2 C3 C7 -89.2(9) . . . . ?
C5 C2 C3 C7 159.7(9) . . . . ?
C6 C3 N2 O9 36.0(14) . . . . ?
C2 C3 N2 O9 164.5(9) . . . . ?
C7 C3 N2 O9 -81.6(12) . . . . ?
C6 C3 N2 C1 -147.3(10) . . . . ?
C2 C3 N2 C1 -18.9(11) . . . . ?
C7 C3 N2 C1 95.1(10) . . . . ?
O7 N1 C1 N2 174.6(7) . . . . ?
C2 N1 C1 N2 5.7(10) . . . . ?
O7 N1 C1 C8 -0.9(14) . . . . ?
C2 N1 C1 C8 -169.9(8) . . . . ?
O9 N2 C1 N1 -174.2(9) . . . . ?
C3 N2 C1 N1 9.3(11) . . . . ?
O9 N2 C1 C8 1.3(15) . . . . ?
C3 N2 C1 C8 -175.2(8) . . . . ?
N1 C1 C8 C9 52.6(13) . . . . ?
N2 C1 C8 C9 -122.1(10) . . . . ?
N1 C1 C8 C17 -127.1(10) . . . . ?
N2 C1 C8 C17 58.1(13) . . . . ?
C17 C8 C9 C10 -1.7(15) . . . . ?
C1 C8 C9 C10 178.5(9) . . . . ?
C8 C9 C10 C11 0.2(17) . . . . ?
C9 C10 C11 C12 2.0(17) . . . . ?
C10 C11 C12 C17 -2.6(16) . . . . ?
C10 C11 C12 C13 177.4(11) . . . . ?
C15 C16 C17 C12 0.3(16) . . . . ?
C15 C16 C17 C8 178.3(10) . . . . ?
C11 C12 C17 C16 179.2(10) . . . . ?
C13 C12 C17 C16 -0.8(14) . . . . ?
C11 C12 C17 C8 1.0(14) . . . . ?
C13 C12 C17 C8 -179.0(9) . . . . ?
C9 C8 C17 C16 -177.0(10) . . . . ?
C1 C8 C17 C16 2.8(14) . . . . ?
C9 C8 C17 C12 1.1(13) . . . . ?
C1 C8 C17 C12 -179.2(8) . . . . ?
C17 C16 C15 C14 -1.0(19) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C15 C14 C13 C12 -3(2) . . . . ?
C11 C12 C13 C14 -177.8(12) . . . . ?
C17 C12 C13 C14 2.2(17) . . . . ?
Y1 O2 C43 C42 -16.3(14) . . . . ?
Y1 O2 C43 C44 160.3(7) . . . . ?
C41 C42 C43 O2 -0.1(15) . . . . ?
C41 C42 C43 C44 -176.7(9) . . . . ?
O2 C43 C44 F11 39.7(13) . . . . ?
C42 C43 C44 F11 -143.3(10) . . . . ?
O2 C43 C44 F10 -77.5(12) . . . . ?
C42 C43 C44 F10 99.5(11) . . . . ?
O2 C43 C44 F12 162.4(10) . . . . ?
C42 C43 C44 F12 -20.6(15) . . . . ?
Y1 O1 C41 C42 19.6(14) . . . . ?
Y1 O1 C41 C40 -159.4(7) . . . . ?
C43 C42 C41 O1 -2.2(16) . . . . ?
C43 C42 C41 C40 176.8(10) . . . . ?
O1 C41 C40 F7 80.3(17) . . . . ?
C42 C41 C40 F7 -98.8(17) . . . . ?
O1 C41 C40 F9 -41.1(19) . . . . ?
C42 C41 C40 F9 139.8(15) . . . . ?
O1 C41 C40 F8 -159.3(13) . . . . ?
C42 C41 C40 F8 21.6(18) . . . . ?
O6 C48 C49 F17 48.0(17) . . . . ?
C47 C48 C49 F17 -131.9(16) . . . . ?
O6 C48 C49 F17A -11.6(18) . . . . ?
C47 C48 C49 F17A 168.5(17) . . . . ?
O6 C48 C49 F16A 108.7(16) . . . . ?
C47 C48 C49 F16A -71.2(17) . . . . ?
O6 C48 C49 F18 -72.7(16) . . . . ?
C47 C48 C49 F18 107.4(17) . . . . ?
O6 C48 C49 F18A -131.9(17) . . . . ?
C47 C48 C49 F18A 48.2(19) . . . . ?
O6 C48 C49 F16 168.6(15) . . . . ?
C47 C48 C49 F16 -11.3(18) . . . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.093


_chemical_properties_physical    'loses crystallinity at low temperature'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1937303'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-09-05 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         'C32 H22 Dy F18 N2 O8'
_chemical_formula_sum            'C32 H22 Dy F18 N2 O8'
_chemical_formula_weight         1067.01

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

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

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

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

_cell_length_a                   22.2970(9)
_cell_length_b                   16.8233(6)
_cell_length_c                   22.8137(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.398(2)
_cell_angle_gamma                90
_cell_volume                     7793.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    126
_cell_measurement_theta_min      2.9850
_cell_measurement_theta_max      22.9269

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    2.054
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   fine-focus
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ-ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151546
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15994
_reflns_number_gt                12143
_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       ?
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0311P)²+46.9747P] 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         15994
_refine_ls_number_parameters     1107
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.197
_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
O15 O 0.1975(2) 0.3575(2) 0.2487(2) 0.0334(10) Uani 1 1 d . . . . .
O7 O 0.2486(2) -0.1110(2) 0.6990(2) 0.0333(9) Uani 1 1 d . . . . .
O8 O 0.3005(2) -0.3731(2) 0.7509(2) 0.0372(10) Uani 1 1 d . . . . .
O16 O 0.2346(2) 0.1151(2) 0.19746(19) 0.0312(9) Uani 1 1 d . . . . .
N3 N 0.2099(2) 0.4244(3) 0.2782(2) 0.0292(11) Uani 1 1 d . . . . .
N4 N 0.2408(2) 0.5460(3) 0.3029(2) 0.0285(11) Uani 1 1 d . . . . .
N1 N 0.2707(2) -0.1816(3) 0.6994(2) 0.0283(11) Uani 1 1 d . . . . .
N2 N 0.2942(3) -0.3054(3) 0.7231(2) 0.0326(12) Uani 1 1 d . . . . .
C58 C 0.2300(3) 0.4904(3) 0.2579(3) 0.0258(12) Uani 1 1 d . . . . .
C59 C 0.2323(4) 0.5180(4) 0.3615(3) 0.0400(16) Uani 1 1 d . . . . .
C28 C 0.2864(3) -0.2102(4) 0.6447(3) 0.0373(15) Uani 1 1 d . . . . .
C60 C 0.1931(4) 0.4396(3) 0.3349(3) 0.0437(18) Uani 1 1 d . . . . .
C27 C 0.3197(3) -0.2908(4) 0.6720(3) 0.0418(16) Uani 1 1 d . . . . .
C30 C 0.3306(4) -0.1490(4) 0.6331(4) 0.059(2) Uani 1 1 d . . . . .
H30A H 0.3413 -0.1668 0.5976 0.088 Uiso 1 1 calc R U . . .
H30B H 0.3077 -0.0978 0.6219 0.088 Uiso 1 1 calc R U . . .
H30C H 0.3713 -0.1430 0.6721 0.088 Uiso 1 1 calc R U . . .
C31 C 0.3945(4) -0.2869(5) 0.7087(5) 0.067(2) Uani 1 1 d . . . . .
H31A H 0.4063 -0.2420 0.7387 0.100 Uiso 1 1 calc R U . . .
H31B H 0.4106 -0.3364 0.7327 0.100 Uiso 1 1 calc R U . . .
H31C H 0.4147 -0.2797 0.6781 0.100 Uiso 1 1 calc R U . . .
C29 C 0.2209(4) -0.2187(5) 0.5873(4) 0.065(2) Uani 1 1 d . . . . .
H29A H 0.2282 -0.2373 0.5501 0.098 Uiso 1 1 calc R U . . .
H29B H 0.1935 -0.2572 0.5973 0.098 Uiso 1 1 calc R U . . .
H29C H 0.1986 -0.1671 0.5774 0.098 Uiso 1 1 calc R U . . .
F24 F 0.1339(3) 0.2739(4) 0.0039(2) 0.0956(19) Uani 1 1 d . . . . .
F23 F 0.0355(3) 0.2583(4) -0.0047(3) 0.107(2) Uani 1 1 d . . . . .
F22 F 0.0966(4) 0.1579(3) 0.0068(2) 0.121(3) Uani 1 1 d . . . . .
C61 C 0.1949(5) 0.5816(4) 0.3801(4) 0.060(2) Uani 1 1 d . . . . .
H61A H 0.1889 0.5643 0.4183 0.090 Uiso 1 1 calc R U . . .
H61B H 0.2200 0.6313 0.3895 0.090 Uiso 1 1 calc R U . . .
H61C H 0.1518 0.5900 0.3444 0.090 Uiso 1 1 calc R U . . .
F12 F 0.4959(3) 0.1886(6) 0.8834(4) 0.163(4) Uani 1 1 d . . . . .
C64 C 0.2150(6) 0.3688(4) 0.3797(4) 0.078(3) Uani 1 1 d . . . . .
H64A H 0.2043 0.3780 0.4168 0.118 Uiso 1 1 calc R U . . .
H64B H 0.1922 0.3210 0.3568 0.118 Uiso 1 1 calc R U . . .
H64C H 0.2626 0.3616 0.3947 0.118 Uiso 1 1 calc R U . . .
C62 C 0.3004(5) 0.5043(5) 0.4135(3) 0.066(2) Uani 1 1 d . . . . .
H62A H 0.2970 0.4859 0.4527 0.099 Uiso 1 1 calc R U . . .
H62B H 0.3232 0.4641 0.3991 0.099 Uiso 1 1 calc R U . . .
H62C H 0.3254 0.5542 0.4224 0.099 Uiso 1 1 calc R U . . .
C32 C 0.3005(5) -0.3601(4) 0.6251(4) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.3169 -0.3507 0.5920 0.102 Uiso 1 1 calc R U . . .
H32B H 0.3197 -0.4092 0.6483 0.102 Uiso 1 1 calc R U . . .
H32C H 0.2524 -0.3650 0.6048 0.102 Uiso 1 1 calc R U . . .
C37 C 0.0970(5) 0.2335(5) 0.0252(4) 0.068(3) Uani 1 1 d . . . . .
C63 C 0.1183(4) 0.4495(5) 0.3068(5) 0.080(3) Uani 1 1 d . . . . .
H63A H 0.1044 0.4596 0.3417 0.120 Uiso 1 1 calc R U . . .
H63B H 0.1053 0.4945 0.2767 0.120 Uiso 1 1 calc R U . . .
H63C H 0.0971 0.4009 0.2839 0.120 Uiso 1 1 calc R U . . .
Dy1 Dy 0.26370(2) 0.01461(2) 0.74757(2) 0.02326(7) Uani 1 1 d . . . . .
O6 O 0.2807(2) -0.0169(2) 0.85264(18) 0.0298(9) Uani 1 1 d . . . . .
O1 O 0.1954(2) 0.0287(2) 0.63726(18) 0.0311(9) Uani 1 1 d . . . . .
O2 O 0.1582(2) -0.0238(2) 0.73409(19) 0.0290(9) Uani 1 1 d . . . . .
O4 O 0.3389(2) 0.1116(2) 0.81254(19) 0.0323(9) Uani 1 1 d . . . . .
O5 O 0.36566(19) -0.0555(2) 0.79581(18) 0.0322(9) Uani 1 1 d . . . . .
F16 F 0.2634(2) -0.0325(3) 0.96029(19) 0.0596(12) Uani 1 1 d . . . . .
O3 O 0.3260(2) 0.0566(2) 0.69348(18) 0.0320(9) Uani 1 1 d . . . . .
F6 F 0.0487(3) -0.0056(3) 0.7561(3) 0.0871(18) Uani 1 1 d . . . . .
C19 C 0.2574(3) -0.2302(3) 0.7966(3) 0.0311(13) Uani 1 1 d . . . . .
C2 C 0.1366(3) 0.0151(4) 0.6039(3) 0.0338(13) Uani 1 1 d . . . . .
F5 F 0.0479(2) -0.1200(3) 0.7184(3) 0.0771(16) Uani 1 1 d . . . . .
C14 C 0.3312(3) -0.0326(3) 0.9024(3) 0.0307(13) Uani 1 1 d . . . . .
F18 F 0.3379(3) 0.0567(3) 0.98380(19) 0.0631(13) Uani 1 1 d . . . . .
C15 C 0.3245(4) -0.0184(4) 0.9664(3) 0.0439(16) Uani 1 1 d . . . . .
C13 C 0.3931(3) -0.0565(4) 0.9079(3) 0.0353(14) Uani 1 1 d . . . . .
H13 H 0.4274 -0.0662 0.9491 0.042 Uiso 1 1 calc R U . . .
F13 F 0.4731(3) -0.1521(4) 0.8262(3) 0.101(2) Uani 1 1 d . . . . .
C21 C 0.2861(4) -0.2361(4) 0.9114(3) 0.052(2) Uani 1 1 d . . . . .
F17 F 0.3647(3) -0.0631(3) 1.01432(18) 0.0678(13) Uani 1 1 d . . . . .
C17 C 0.1774(4) -0.1955(4) 0.8382(4) 0.0512(19) Uani 1 1 d . . . . .
H17 H 0.1343 -0.1779 0.8309 0.061 Uiso 1 1 calc R U . . .
C1 C 0.1165(4) 0.0138(5) 0.5307(3) 0.0506(18) Uani 1 1 d . . . . .
C18 C 0.1955(3) -0.2041(4) 0.7863(3) 0.0373(15) Uani 1 1 d . . . . .
H18 H 0.1647 -0.1916 0.7439 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4047(3) -0.0663(3) 0.8528(3) 0.0320(13) Uani 1 1 d . . . . .
C8 C 0.4167(3) 0.1296(4) 0.7675(3) 0.0382(15) Uani 1 1 d . . . . .
H8 H 0.4585 0.1513 0.7747 0.046 Uiso 1 1 calc R U . . .
F4 F -0.0133(2) -0.0294(4) 0.6600(3) 0.099(2) Uani 1 1 d . . . . .
F10 F 0.4345(3) 0.1494(4) 0.9267(2) 0.112(3) Uani 1 1 d . . . . .
F2 F 0.0592(2) 0.0493(3) 0.49729(19) 0.0613(12) Uani 1 1 d . . . . .
C7 C 0.3798(3) 0.0919(3) 0.7096(3) 0.0332(14) Uani 1 1 d D . . . .
C4 C 0.1025(3) -0.0209(4) 0.6876(3) 0.0352(14) Uani 1 1 d . . . . .
F3 F 0.1605(2) 0.0510(4) 0.5147(2) 0.0826(17) Uani 1 1 d . . . . .
C20 C 0.3049(3) -0.2468(4) 0.8592(3) 0.0396(15) Uani 1 1 d . . . . .
F1 F 0.1101(4) -0.0597(3) 0.5099(2) 0.105(2) Uani 1 1 d . . . . .
C9 C 0.3932(3) 0.1360(4) 0.8145(3) 0.0351(14) Uani 1 1 d . . . . .
C5 C 0.0460(3) -0.0443(4) 0.7058(4) 0.0459(17) Uani 1 1 d . . . . .
F14 F 0.5115(3) -0.1152(4) 0.9199(2) 0.103(2) Uani 1 1 d . . . . .
C3 C 0.0876(3) -0.0035(5) 0.6242(3) 0.0474(18) Uani 1 1 d . . . . .
H3 H 0.0430 -0.0042 0.5937 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2735(3) -0.2386(3) 0.7410(3) 0.0274(12) Uani 1 1 d . . . . .
C10 C 0.4357(4) 0.1797(5) 0.8762(4) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.4060(3) 0.0916(4) 0.6580(3) 0.0481(16) Uani 1 1 d D U . . .
F11 F 0.4148(4) 0.2530(3) 0.8754(3) 0.106(2) Uani 1 1 d . . . . .
C16 C 0.2214(5) -0.2125(5) 0.8984(4) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.2083 -0.2083 0.9330 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3964(6) -0.2708(5) 0.9864(4) 0.085(3) Uani 1 1 d . . . . .
H23 H 0.4276 -0.2784 1.0295 0.102 Uiso 1 1 calc R U . . .
C11 C 0.4745(3) -0.0908(5) 0.8624(3) 0.0451(17) Uani 1 1 d . . . . .
F15 F 0.5033(3) -0.0358(4) 0.8468(5) 0.150(4) Uani 1 1 d . . . . .
C25 C 0.3708(4) -0.2686(4) 0.8730(4) 0.0496(18) Uani 1 1 d . . . . .
H25 H 0.3840 -0.2748 0.8386 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3339(6) -0.2507(5) 0.9745(4) 0.077(3) Uani 1 1 d . . . . .
H22 H 0.3216 -0.2461 1.0096 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4157(5) -0.2808(5) 0.9350(4) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.4596 -0.2960 0.9435 0.088 Uiso 1 1 calc R U . . .
Dy2 Dy 0.25634(2) 0.24716(2) 0.23615(2) 0.02109(7) Uani 1 1 d . . . . .
O12 O 0.2872(2) 0.2146(2) 0.34468(18) 0.0287(9) Uani 1 1 d . . . . .
O14 O 0.33553(19) 0.3437(2) 0.29500(18) 0.0290(9) Uani 1 1 d . . . . .
O13 O 0.3093(2) 0.2897(2) 0.17206(19) 0.0328(9) Uani 1 1 d . . . . .
O11 O 0.35622(19) 0.1771(2) 0.27021(18) 0.0291(9) Uani 1 1 d . . . . .
O10 O 0.1803(2) 0.2542(2) 0.12849(18) 0.0326(9) Uani 1 1 d . . . . .
O9 O 0.1547(2) 0.2097(2) 0.2340(2) 0.0347(10) Uani 1 1 d . . . . .
C48 C 0.2382(3) 0.4990(3) 0.1981(3) 0.0274(12) Uani 1 1 d . . . . .
F32 F 0.4383(2) 0.3793(3) 0.4051(2) 0.0691(14) Uani 1 1 d . . . . .
C53 C 0.1846(4) 0.4793(4) 0.1384(3) 0.0440(17) Uani 1 1 d . . . . .
F21 F 0.0586(2) 0.1118(3) 0.2430(3) 0.0891(19) Uani 1 1 d . . . . .
F31 F 0.4145(3) 0.4854(3) 0.3515(2) 0.0775(15) Uani 1 1 d . . . . .
F28 F 0.3925(3) 0.1630(3) 0.5000(2) 0.0866(18) Uani 1 1 d . . . . .
F30 F 0.2894(3) 0.1930(3) 0.4609(2) 0.0689(14) Uani 1 1 d . . . . .
C41 C 0.3419(3) 0.1983(3) 0.3889(3) 0.0290(13) Uani 1 1 d . . . . .
C40 C 0.3998(3) 0.1752(3) 0.3839(3) 0.0338(14) Uani 1 1 d . . . . .
H40 H 0.4383 0.1646 0.4217 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4017(3) 0.1677(3) 0.3248(3) 0.0277(12) Uani 1 1 d D . . . .
F29 F 0.3615(3) 0.2834(3) 0.4764(2) 0.0769(16) Uani 1 1 d . . . . .
C46 C 0.3645(3) 0.3206(4) 0.1843(3) 0.0343(14) Uani 1 1 d . . . . .
F19 F 0.0449(3) 0.2335(3) 0.2581(4) 0.102(2) Uani 1 1 d . . . . .
C49 C 0.2967(3) 0.5261(4) 0.2006(3) 0.0377(15) Uani 1 1 d . . . . .
H49 H 0.3309 0.5408 0.2407 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3878(3) 0.3664(3) 0.2916(3) 0.0307(13) Uani 1 1 d . . . . .
C45 C 0.4064(3) 0.3562(4) 0.2409(3) 0.0370(15) Uani 1 1 d . . . . .
H45 H 0.4484 0.3741 0.2453 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4680(3) 0.1426(4) 0.3238(3) 0.0431(15) Uani 1 1 d D U . . .
C50 C 0.3066(4) 0.5323(4) 0.1432(4) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.3477 0.5497 0.1447 0.069 Uiso 1 1 calc R U . . .
C55 C 0.0718(5) 0.4428(5) 0.0739(5) 0.087(3) Uani 1 1 d . . . . .
H55 H 0.0296 0.4274 0.0709 0.104 Uiso 1 1 calc R U . . .
C47 C 0.3858(4) 0.3151(5) 0.1287(4) 0.0491(18) Uani 1 1 d . . . . .
C36 C 0.1214(3) 0.2369(4) 0.0986(3) 0.0428(16) Uani 1 1 d . . . . .
C35 C 0.0771(3) 0.2157(5) 0.1245(4) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.0320 0.2082 0.0965 0.072 Uiso 1 1 calc R U . . .
F35 F 0.3868(3) 0.2422(3) 0.1103(3) 0.100(2) Uani 1 1 d . . . . .
F33 F 0.4961(2) 0.4155(4) 0.3556(3) 0.098(2) Uani 1 1 d . . . . .
C33 C 0.0460(4) 0.1826(5) 0.2153(5) 0.067(3) Uani 1 1 d . . . . .
C43 C 0.4353(3) 0.4112(4) 0.3512(3) 0.0461(17) Uani 1 1 d . . . . .
F36 F 0.4427(4) 0.3454(5) 0.1409(3) 0.147(4) Uani 1 1 d . . . . .
C52 C 0.1957(5) 0.4874(5) 0.0820(3) 0.062(2) Uani 1 1 d . . . . .
F20 F -0.0151(2) 0.1809(4) 0.1699(4) 0.120(3) Uani 1 1 d . . . . .
C51 C 0.2564(6) 0.5129(5) 0.0860(4) 0.068(3) Uani 1 1 d . . . . .
H51 H 0.2632 0.5170 0.0477 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3468(4) 0.2085(4) 0.4580(3) 0.0498(19) Uani 1 1 d . . . . .
C34 C 0.0970(3) 0.2052(4) 0.1900(4) 0.0468(18) Uani 1 1 d . . . . .
C54 C 0.1208(4) 0.4566(4) 0.1324(4) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.1127 0.4510 0.1699 0.065 Uiso 1 1 calc R U . . .
F34 F 0.3438(4) 0.3506(4) 0.0777(3) 0.117(3) Uani 1 1 d . . . . .
C57 C 0.1416(7) 0.4709(6) 0.0213(4) 0.096(4) Uani 1 1 d . . . . .
H57 H 0.1481 0.4742 -0.0172 0.115 Uiso 1 1 calc R U . . .
C56 C 0.0818(7) 0.4508(7) 0.0179(5) 0.112(5) Uani 1 1 d . . . . .
H56 H 0.0464 0.4420 -0.0228 0.135 Uiso 1 1 calc R U . . .
F25A F 0.4773(4) 0.0679(4) 0.3345(7) 0.150(5) Uani 0.762(7) 1 d D U P A 1
F26A F 0.4724(3) 0.1584(5) 0.2707(3) 0.077(2) Uani 0.762(7) 1 d D U P A 1
F27A F 0.5170(3) 0.1788(7) 0.3673(3) 0.106(3) Uani 0.762(7) 1 d D U P A 1
F25B F 0.5092(8) 0.1138(13) 0.3763(7) 0.077(2) Uani 0.238(7) 1 d D U P A 2
F26B F 0.4609(10) 0.0899(12) 0.2815(8) 0.106(3) Uani 0.238(7) 1 d D U P A 2
F27B F 0.4963(10) 0.2032(9) 0.3126(11) 0.150(5) Uani 0.238(7) 1 d D U P A 2
F7A F 0.3967(5) 0.0243(5) 0.6264(5) 0.0618(11) Uani 0.502(5) 1 d D U P B 1
F9A F 0.4746(4) 0.1002(6) 0.6854(4) 0.0618(11) Uani 0.502(5) 1 d D U P B 1
F8A F 0.3863(5) 0.1508(5) 0.6202(4) 0.0618(11) Uani 0.502(5) 1 d D U P B 1
F7B F 0.3543(4) 0.1085(6) 0.5978(4) 0.0618(11) Uani 0.498(5) 1 d D U P B 2
F8B F 0.4479(5) 0.1461(5) 0.6606(4) 0.0618(11) Uani 0.498(5) 1 d D U P B 2
F9B F 0.4242(5) 0.0209(5) 0.6490(5) 0.0618(11) Uani 0.498(5) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O15 N3 1.282(6) . ?
O15 Dy2 2.358(4) . ?
O7 N1 1.286(6) . ?
O7 Dy1 2.345(4) . ?
O8 N2 1.284(6) . ?
O8 Dy1 2.379(4) 2_546 ?
O16 N4 1.286(6) 2_545 ?
O16 Dy2 2.366(4) . ?
N3 C58 1.348(7) . ?
N3 C60 1.509(7) . ?
N4 O16 1.286(6) 2 ?
N4 C58 1.336(7) . ?
N4 C59 1.501(7) . ?
N1 C26 1.333(7) . ?
N1 C28 1.505(7) . ?
N2 C26 1.341(7) . ?
N2 C27 1.512(7) . ?
C58 C48 1.456(7) . ?
C59 C62 1.509(11) . ?
C59 C61 1.520(9) . ?
C59 C60 1.560(9) . ?
C28 C29 1.513(10) . ?
C28 C30 1.524(9) . ?
C28 C27 1.547(9) . ?
C60 C64 1.514(9) . ?
C60 C63 1.530(11) . ?
C27 C32 1.518(10) . ?
C27 C31 1.528(11) . ?
F24 C37 1.306(11) . ?
F23 C37 1.323(10) . ?
F22 C37 1.338(10) . ?
F12 C10 1.292(9) . ?
C37 C36 1.533(10) . ?
Dy1 O3 2.316(4) . ?
Dy1 O6 2.328(4) . ?
Dy1 O2 2.333(4) . ?
Dy1 O1 2.354(4) . ?
Dy1 O4 2.371(4) . ?
Dy1 O8 2.379(4) 2_556 ?
Dy1 O5 2.388(4) . ?
O6 C14 1.253(7) . ?
O1 C2 1.236(7) . ?
O2 C4 1.258(7) . ?
O4 C9 1.262(7) . ?
O5 C12 1.243(7) . ?
F16 C15 1.332(8) . ?
O3 C7 1.250(7) . ?
F6 C5 1.299(8) . ?
C19 C18 1.374(9) . ?
C19 C20 1.411(9) . ?
C19 C26 1.461(8) . ?
C2 C3 1.385(9) . ?
C2 C1 1.541(8) . ?
F5 C5 1.302(8) . ?
C14 C13 1.395(9) . ?
C14 C15 1.545(8) . ?
F18 C15 1.322(8) . ?
C15 F17 1.325(8) . ?
C13 C12 1.393(8) . ?
F13 C11 1.314(9) . ?
C21 C16 1.405(12) . ?
C21 C22 1.415(12) . ?
C21 C20 1.428(10) . ?
C17 C16 1.347(11) . ?
C17 C18 1.407(9) . ?
C1 F1 1.309(9) . ?
C1 F2 1.331(8) . ?
C1 F3 1.335(9) . ?
C12 C11 1.535(9) . ?
C8 C9 1.378(8) . ?
C8 C7 1.387(9) . ?
F4 C5 1.329(8) . ?
F10 C10 1.271(9) . ?
C7 C6 1.515(8) . ?
C4 C3 1.376(9) . ?
C4 C5 1.532(8) . ?
C20 C25 1.418(10) . ?
C9 C10 1.523(9) . ?
F14 C11 1.295(8) . ?
C10 F11 1.315(10) . ?
C6 F9B 1.301(9) . ?
C6 F8B 1.294(9) . ?
C6 F7A 1.312(9) . ?
C6 F8A 1.271(9) . ?
C6 F9A 1.401(9) . ?
C6 F7B 1.410(9) . ?
C23 C22 1.348(15) . ?
C23 C24 1.416(14) . ?
C11 F15 1.257(8) . ?
C25 C24 1.370(11) . ?
Dy2 O9 2.334(4) . ?
Dy2 O13 2.339(4) . ?
Dy2 O10 2.341(4) . ?
Dy2 O12 2.345(4) . ?
Dy2 O11 2.350(4) . ?
Dy2 O14 2.367(4) . ?
O12 C41 1.252(7) . ?
O14 C44 1.259(7) . ?
O13 C46 1.256(7) . ?
O11 C39 1.249(7) . ?
O10 C36 1.240(7) . ?
O9 C34 1.265(8) . ?
C48 C49 1.361(9) . ?
C48 C53 1.432(9) . ?
F32 C43 1.317(8) . ?
C53 C52 1.414(10) . ?
C53 C54 1.422(11) . ?
F21 C33 1.324(9) . ?
F31 C43 1.333(8) . ?
F28 C42 1.318(9) . ?
F30 C42 1.333(9) . ?
C41 C40 1.397(9) . ?
C41 C42 1.544(8) . ?
C40 C39 1.371(8) . ?
C39 C38 1.546(9) . ?
F29 C42 1.326(8) . ?
C46 C45 1.380(9) . ?
C46 C47 1.528(8) . ?
F19 C33 1.305(11) . ?
C49 C50 1.419(9) . ?
C44 C45 1.391(8) . ?
C44 C43 1.533(9) . ?
C38 F25B 1.267(12) . ?
C38 F26B 1.272(12) . ?
C38 F27B 1.278(12) . ?
C38 F25A 1.281(8) . ?
C38 F26A 1.283(8) . ?
C38 F27A 1.287(8) . ?
C50 C51 1.363(12) . ?
C55 C54 1.351(11) . ?
C55 C56 1.390(17) . ?
C47 F36 1.287(9) . ?
C47 F34 1.299(9) . ?
C47 F35 1.300(9) . ?
C36 C35 1.390(10) . ?
C35 C34 1.382(11) . ?
F33 C43 1.320(8) . ?
C33 F20 1.327(10) . ?
C33 C34 1.522(9) . ?
C52 C51 1.386(13) . ?
C52 C57 1.439(13) . ?
C57 C56 1.346(17) . ?

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
N3 O15 Dy2 138.2(4) . . ?
N1 O7 Dy1 148.2(4) . . ?
N2 O8 Dy1 140.2(4) . 2_546 ?
N4 O16 Dy2 146.0(4) 2_545 . ?
O15 N3 C58 125.0(5) . . ?
O15 N3 C60 121.4(4) . . ?
C58 N3 C60 113.0(4) . . ?
O16 N4 C58 124.7(4) 2 . ?
O16 N4 C59 120.0(5) 2 . ?
C58 N4 C59 114.6(5) . . ?
O7 N1 C26 125.1(5) . . ?
O7 N1 C28 120.6(5) . . ?
C26 N1 C28 113.7(5) . . ?
O8 N2 C26 124.9(5) . . ?
O8 N2 C27 121.8(5) . . ?
C26 N2 C27 112.7(5) . . ?
N4 C58 N3 107.0(4) . . ?
N4 C58 C48 126.7(5) . . ?
N3 C58 C48 126.3(5) . . ?
N4 C59 C62 106.9(6) . . ?
N4 C59 C61 108.2(5) . . ?
C62 C59 C61 112.2(6) . . ?
N4 C59 C60 100.1(5) . . ?
C62 C59 C60 113.4(6) . . ?
C61 C59 C60 114.8(6) . . ?
N1 C28 C29 106.0(5) . . ?
N1 C28 C30 108.5(5) . . ?
C29 C28 C30 112.0(6) . . ?
N1 C28 C27 100.6(5) . . ?
C29 C28 C27 113.4(6) . . ?
C30 C28 C27 115.2(6) . . ?
N3 C60 C64 108.8(5) . . ?
N3 C60 C63 105.8(6) . . ?
C64 C60 C63 111.1(7) . . ?
N3 C60 C59 100.3(4) . . ?
C64 C60 C59 115.4(7) . . ?
C63 C60 C59 114.2(6) . . ?
C32 C27 N2 109.3(5) . . ?
C32 C27 C31 110.2(6) . . ?
N2 C27 C31 104.9(6) . . ?
C32 C27 C28 116.1(6) . . ?
N2 C27 C28 100.4(4) . . ?
C31 C27 C28 114.6(6) . . ?
F24 C37 F23 108.7(7) . . ?
F24 C37 F22 107.6(9) . . ?
F23 C37 F22 105.4(7) . . ?
F24 C37 C36 113.3(6) . . ?
F23 C37 C36 112.1(8) . . ?
F22 C37 C36 109.4(6) . . ?
O3 Dy1 O6 137.69(14) . . ?
O3 Dy1 O2 143.86(14) . . ?
O6 Dy1 O2 78.41(13) . . ?
O3 Dy1 O7 91.37(14) . . ?
O6 Dy1 O7 102.26(14) . . ?
O2 Dy1 O7 75.40(14) . . ?
O3 Dy1 O1 70.45(14) . . ?
O6 Dy1 O1 151.86(14) . . ?
O2 Dy1 O1 73.45(13) . . ?
O7 Dy1 O1 71.46(14) . . ?
O3 Dy1 O4 72.42(13) . . ?
O6 Dy1 O4 74.97(14) . . ?
O2 Dy1 O4 133.41(13) . . ?
O7 Dy1 O4 147.39(15) . . ?
O1 Dy1 O4 125.26(14) . . ?
O3 Dy1 O8 105.18(15) . 2_556 ?
O6 Dy1 O8 90.51(14) . 2_556 ?
O2 Dy1 O8 69.03(14) . 2_556 ?
O7 Dy1 O8 138.81(15) . 2_556 ?
O1 Dy1 O8 78.93(14) . 2_556 ?
O4 Dy1 O8 73.67(14) . 2_556 ?
O3 Dy1 O5 74.36(14) . . ?
O6 Dy1 O5 72.18(13) . . ?
O2 Dy1 O5 129.76(14) . . ?
O7 Dy1 O5 72.32(15) . . ?
O1 Dy1 O5 127.93(13) . . ?
O4 Dy1 O5 76.06(14) . . ?
O8 Dy1 O5 148.15(15) 2_556 . ?
C14 O6 Dy1 133.2(4) . . ?
C2 O1 Dy1 133.9(4) . . ?
C4 O2 Dy1 133.7(4) . . ?
C9 O4 Dy1 131.8(4) . . ?
C12 O5 Dy1 132.6(4) . . ?
C7 O3 Dy1 134.5(4) . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 C26 118.2(6) . . ?
C20 C19 C26 120.6(6) . . ?
O1 C2 C3 128.1(6) . . ?
O1 C2 C1 115.4(6) . . ?
C3 C2 C1 116.4(6) . . ?
O6 C14 C13 128.8(5) . . ?
O6 C14 C15 115.0(6) . . ?
C13 C14 C15 116.0(6) . . ?
F18 C15 F17 107.6(6) . . ?
F18 C15 F16 107.2(6) . . ?
F17 C15 F16 107.5(6) . . ?
F18 C15 C14 109.5(5) . . ?
F17 C15 C14 113.3(6) . . ?
F16 C15 C14 111.5(5) . . ?
C12 C13 C14 120.0(6) . . ?
C16 C21 C22 122.7(8) . . ?
C16 C21 C20 119.3(7) . . ?
C22 C21 C20 118.0(9) . . ?
C16 C17 C18 119.6(7) . . ?
F1 C1 F2 106.4(6) . . ?
F1 C1 F3 109.1(6) . . ?
F2 C1 F3 105.9(6) . . ?
F1 C1 C2 110.1(6) . . ?
F2 C1 C2 113.2(6) . . ?
F3 C1 C2 111.9(6) . . ?
C19 C18 C17 120.4(7) . . ?
O5 C12 C13 127.9(6) . . ?
O5 C12 C11 114.8(5) . . ?
C13 C12 C11 117.3(6) . . ?
C9 C8 C7 120.6(6) . . ?
O3 C7 C8 128.2(5) . . ?
O3 C7 C6 113.6(5) . . ?
C8 C7 C6 118.2(5) . . ?
O2 C4 C3 128.4(6) . . ?
O2 C4 C5 113.4(6) . . ?
C3 C4 C5 118.1(6) . . ?
C25 C20 C19 123.4(6) . . ?
C25 C20 C21 118.9(7) . . ?
C19 C20 C21 117.6(7) . . ?
O4 C9 C8 127.9(6) . . ?
O4 C9 C10 114.2(6) . . ?
C8 C9 C10 117.8(6) . . ?
F6 C5 F5 108.0(7) . . ?
F6 C5 F4 105.5(6) . . ?
F5 C5 F4 106.7(6) . . ?
F6 C5 C4 111.6(6) . . ?
F5 C5 C4 110.9(6) . . ?
F4 C5 C4 113.7(6) . . ?
C4 C3 C2 121.2(6) . . ?
N1 C26 N2 107.8(5) . . ?
N1 C26 C19 126.4(5) . . ?
N2 C26 C19 125.8(5) . . ?
F10 C10 F12 109.9(8) . . ?
F10 C10 F11 104.4(7) . . ?
F12 C10 F11 103.8(8) . . ?
F10 C10 C9 114.0(6) . . ?
F12 C10 C9 113.0(7) . . ?
F11 C10 C9 111.0(7) . . ?
F9B C6 F8B 112.9(7) . . ?
F7A C6 F8A 111.8(8) . . ?
F7A C6 F9A 103.3(7) . . ?
F8A C6 F9A 103.2(7) . . ?
F9B C6 F7B 102.3(7) . . ?
F8B C6 F7B 100.7(7) . . ?
F9B C6 C7 111.8(6) . . ?
F8B C6 C7 117.8(6) . . ?
F7A C6 C7 113.9(6) . . ?
F8A C6 C7 112.9(6) . . ?
F9A C6 C7 110.7(6) . . ?
F7B C6 C7 109.6(6) . . ?
C17 C16 C21 121.9(6) . . ?
C22 C23 C24 120.4(8) . . ?
F15 C11 F14 109.5(7) . . ?
F15 C11 F13 106.5(7) . . ?
F14 C11 F13 103.1(7) . . ?
F15 C11 C12 111.6(6) . . ?
F14 C11 C12 114.4(6) . . ?
F13 C11 C12 111.1(6) . . ?
C24 C25 C20 121.1(8) . . ?
C23 C22 C21 122.0(9) . . ?
C25 C24 C23 119.7(9) . . ?
O9 Dy2 O13 143.76(15) . . ?
O9 Dy2 O10 73.50(15) . . ?
O13 Dy2 O10 70.27(14) . . ?
O9 Dy2 O12 79.46(15) . . ?
O13 Dy2 O12 136.74(14) . . ?
O10 Dy2 O12 152.76(14) . . ?
O9 Dy2 O11 130.62(14) . . ?
O13 Dy2 O11 72.89(14) . . ?
O10 Dy2 O11 123.28(14) . . ?
O12 Dy2 O11 73.10(13) . . ?
O9 Dy2 O15 68.31(13) . . ?
O13 Dy2 O15 106.58(14) . . ?
O10 Dy2 O15 83.67(15) . . ?
O12 Dy2 O15 89.47(14) . . ?
O11 Dy2 O15 148.60(14) . . ?
O9 Dy2 O16 72.02(14) . . ?
O13 Dy2 O16 97.62(14) . . ?
O10 Dy2 O16 73.03(14) . . ?
O12 Dy2 O16 95.73(13) . . ?
O11 Dy2 O16 70.87(14) . . ?
O15 Dy2 O16 138.26(14) . . ?
O9 Dy2 O14 133.45(14) . . ?
O13 Dy2 O14 72.16(13) . . ?
O10 Dy2 O14 127.43(13) . . ?
O12 Dy2 O14 74.75(13) . . ?
O11 Dy2 O14 76.91(14) . . ?
O15 Dy2 O14 73.32(14) . . ?
O16 Dy2 O14 147.79(14) . . ?
C41 O12 Dy2 131.7(4) . . ?
C44 O14 Dy2 131.7(4) . . ?
C46 O13 Dy2 133.5(4) . . ?
C39 O11 Dy2 131.4(4) . . ?
C36 O10 Dy2 135.1(4) . . ?
C34 O9 Dy2 133.8(4) . . ?
C49 C48 C53 121.8(6) . . ?
C49 C48 C58 118.9(6) . . ?
C53 C48 C58 119.3(5) . . ?
C52 C53 C54 118.8(7) . . ?
C52 C53 C48 116.9(7) . . ?
C54 C53 C48 124.2(6) . . ?
O12 C41 C40 128.4(5) . . ?
O12 C41 C42 115.6(6) . . ?
C40 C41 C42 116.0(6) . . ?
C39 C40 C41 120.7(5) . . ?
O11 C39 C40 128.8(6) . . ?
O11 C39 C38 114.0(5) . . ?
C40 C39 C38 117.2(5) . . ?
O13 C46 C45 127.6(5) . . ?
O13 C46 C47 113.7(6) . . ?
C45 C46 C47 118.7(6) . . ?
C48 C49 C50 119.9(7) . . ?
O14 C44 C45 128.0(6) . . ?
O14 C44 C43 114.4(5) . . ?
C45 C44 C43 117.7(6) . . ?
C46 C45 C44 120.8(6) . . ?
F25B C38 F26B 105.3(12) . . ?
F25B C38 F27B 105.6(12) . . ?
F26B C38 F27B 108.7(12) . . ?
F25A C38 F26A 108.2(8) . . ?
F25A C38 F27A 107.3(8) . . ?
F26A C38 F27A 104.9(6) . . ?
F25B C38 C39 114.5(10) . . ?
F26B C38 C39 112.5(10) . . ?
F27B C38 C39 109.9(10) . . ?
F25A C38 C39 110.3(6) . . ?
F26A C38 C39 113.9(5) . . ?
F27A C38 C39 111.9(6) . . ?
C51 C50 C49 119.1(8) . . ?
C54 C55 C56 121.3(11) . . ?
F36 C47 F34 107.1(7) . . ?
F36 C47 F35 107.2(7) . . ?
F34 C47 F35 104.3(7) . . ?
F36 C47 C46 114.4(7) . . ?
F34 C47 C46 111.1(6) . . ?
F35 C47 C46 112.2(6) . . ?
O10 C36 C35 127.2(7) . . ?
O10 C36 C37 115.2(7) . . ?
C35 C36 C37 117.5(7) . . ?
C34 C35 C36 121.6(6) . . ?
F19 C33 F20 105.6(7) . . ?
F19 C33 F21 107.3(8) . . ?
F20 C33 F21 107.4(7) . . ?
F19 C33 C34 111.6(7) . . ?
F20 C33 C34 113.5(8) . . ?
F21 C33 C34 111.2(6) . . ?
F32 C43 F33 107.3(6) . . ?
F32 C43 F31 105.1(6) . . ?
F33 C43 F31 107.2(6) . . ?
F32 C43 C44 112.2(5) . . ?
F33 C43 C44 113.9(6) . . ?
F31 C43 C44 110.5(6) . . ?
C51 C52 C53 120.2(8) . . ?
C51 C52 C57 122.1(9) . . ?
C53 C52 C57 117.6(10) . . ?
C50 C51 C52 122.1(7) . . ?
F28 C42 F29 107.8(7) . . ?
F28 C42 F30 108.6(6) . . ?
F29 C42 F30 106.7(6) . . ?
F28 C42 C41 112.7(6) . . ?
F29 C42 C41 109.4(5) . . ?
F30 C42 C41 111.4(6) . . ?
O9 C34 C35 128.2(6) . . ?
O9 C34 C33 112.8(7) . . ?
C35 C34 C33 119.0(7) . . ?
C55 C54 C53 120.7(9) . . ?
C56 C57 C52 121.4(11) . . ?
C57 C56 C55 120.1(10) . . ?

_refine_diff_density_max         2.357
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1937304'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2019-09-05 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         'C32 H22 F18 N2 O8 Tb'
_chemical_formula_sum            'C32 H22 F18 N2 O8 Tb'
_chemical_formula_weight         1063.43

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

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

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

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

_cell_length_a                   22.5914(10)
_cell_length_b                   17.0984(6)
_cell_length_c                   22.9681(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.802(2)
_cell_angle_gamma                90
_cell_volume                     8053.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    133
_cell_measurement_theta_min      2.8997
_cell_measurement_theta_max      17.5647

_exptl_crystal_description       neddle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             4152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.888
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   fine-focus
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ-ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            453485
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14753
_reflns_number_gt                11384
_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       ?
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0255P)²+58.4047P] 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         14753
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.206
_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
O10 O 0.1806(3) 0.2452(3) 0.6311(3) 0.0655(17) Uani 1 1 d . . . . .
O15 O 0.2026(3) 0.1377(3) 0.7499(3) 0.0544(14) Uani 1 1 d . . . . .
O13 O 0.3083(3) 0.2104(4) 0.6716(3) 0.0630(16) Uani 1 1 d . . . . .
O9 O 0.1581(3) 0.2842(3) 0.7386(4) 0.074(2) Uani 1 1 d . . . . .
O7 O 0.7512(3) 0.8873(3) 0.7066(3) 0.0604(15) Uani 1 1 d . . . . .
N1 N 0.7723(3) 0.8174(4) 0.7057(3) 0.0498(16) Uani 1 1 d . . . . .
N3 N 0.2593(3) 0.4503(4) 0.6997(3) 0.0491(16) Uani 1 1 d . . . . .
N4 N 0.2133(3) 0.0709(4) 0.7776(3) 0.0494(16) Uani 1 1 d . . . . .
O16 O 0.2365(3) 0.3810(3) 0.7016(3) 0.0585(15) Uani 1 1 d . . . . .
N2 N 0.7941(4) 0.6952(4) 0.7274(4) 0.0589(19) Uani 1 1 d . . . . .
O8 O 0.7009(3) 1.1278(3) 0.7463(3) 0.0676(17) Uani 1 1 d . . . . .
F4 F 0.5501(6) 0.9905(8) 0.7530(7) 0.224(7) Uani 1 1 d . . . . .
C44 C 0.1223(6) 0.2628(6) 0.6020(6) 0.096(4) Uani 1 1 d . . . . .
C46 C 0.1002(6) 0.2904(6) 0.6927(9) 0.094(4) Uani 1 1 d . . . . .
C5 C 0.5491(6) 0.9569(9) 0.7065(8) 0.097(4) Uani 1 1 d . . . . .
F5 F 0.5490(5) 0.8853(7) 0.7200(7) 0.201(6) Uani 1 1 d . . . . .
F6 F 0.4923(4) 0.9660(10) 0.6622(6) 0.232(7) Uani 1 1 d . . . . .
C58 C 0.2310(4) 0.0057(4) 0.7567(4) 0.0416(17) Uani 1 1 d . . . . .
C26 C 0.7741(4) 0.7611(4) 0.7462(4) 0.049(2) Uani 1 1 d . . . . .
C48 C 0.2394(5) -0.0010(4) 0.6969(4) 0.053(2) Uani 1 1 d . . . . .
C19 C 0.7582(5) 0.7674(5) 0.8010(4) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.7876(5) 0.7901(6) 0.6515(5) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.8039(6) 0.7512(6) 0.8636(5) 0.077(3) Uani 1 1 d . . . . .
C53 C 0.1850(7) 0.0185(6) 0.6380(5) 0.079(3) Uani 1 1 d . . . . .
F20 F 0.4430(5) 0.1168(6) 0.9002(4) 0.174(5) Uani 1 1 d . . . . .
F21 F 0.4188(6) 0.0172(6) 0.8486(5) 0.177(5) Uani 1 1 d . . . . .
C25 C 0.8689(6) 0.7295(7) 0.8781(6) 0.099(4) Uani 1 1 d . . . . .
H104 H 0.8818 0.7246 0.8448 0.119 Uiso 1 1 calc R U . . .
C21 C 0.7841(9) 0.7591(7) 0.9154(5) 0.099(4) Uani 1 1 d . . . . .
F10 F 0.9160(7) 1.2500(6) 0.8735(5) 0.186(5) Uani 1 1 d . . . . .
F14 F 0.9733(4) 0.8557(8) 0.8300(6) 0.202(6) Uani 1 1 d . . . . .
C31 C 0.7225(7) 0.7825(9) 0.5940(6) 0.120(5) Uani 1 1 d . . . . .
H10A H 0.7294 0.7650 0.5576 0.180 Uiso 1 1 calc R U . . .
H10B H 0.6959 0.7453 0.6033 0.180 Uiso 1 1 calc R U . . .
H10C H 0.7011 0.8324 0.5847 0.180 Uiso 1 1 calc R U . . .
F11 F 0.9344(6) 1.1537(7) 0.9240(4) 0.210(7) Uani 1 1 d . . . . .
C16 C 0.7213(10) 0.7830(8) 0.9004(8) 0.110(5) Uani 1 1 d . . . . .
H106 H 0.7079 0.7866 0.9335 0.132 Uiso 1 1 calc R U . . .
F15 F 1.0082(4) 0.8847(8) 0.9221(5) 0.194(6) Uani 1 1 d . . . . .
C54 C 0.1225(6) 0.0406(7) 0.6325(6) 0.103(4) Uani 1 1 d . . . . .
H23 H 0.1157 0.0447 0.6696 0.123 Uiso 1 1 calc R U . . .
F19 F 0.4937(5) 0.0813(9) 0.8487(6) 0.223(7) Uani 1 1 d . . . . .
F12 F 0.9932(5) 1.1880(10) 0.8819(6) 0.251(8) Uani 1 1 d . . . . .
F13 F 1.0036(4) 0.9631(7) 0.8553(8) 0.218(7) Uani 1 1 d . . . . .
C45 C 0.0797(6) 0.2823(9) 0.6280(9) 0.128(6) Uani 1 1 d . . . . .
H45 H 0.0359 0.2902 0.6011 0.154 Uiso 1 1 calc R U . . .
C60 C 0.2345(6) -0.0230(5) 0.8596(4) 0.067(3) Uani 1 1 d . . . . .
C59 C 0.1979(5) 0.0558(5) 0.8348(5) 0.067(3) Uani 1 1 d . . . . .
C49 C 0.2959(6) -0.0285(6) 0.6993(5) 0.076(3) Uani 1 1 d . . . . .
H230 H 0.3288 -0.0443 0.7381 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6966(5) 0.7942(7) 0.7897(5) 0.079(3) Uani 1 1 d . . . . .
H173 H 0.6672 0.8074 0.7484 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8188(6) 0.7098(6) 0.6767(6) 0.076(3) Uani 1 1 d . . . . .
C63 C 0.1964(8) -0.0831(6) 0.8779(6) 0.116(5) Uani 1 1 d . . . . .
H26A H 0.1923 -0.0662 0.9159 0.174 Uiso 1 1 calc R U . . .
H26B H 0.1538 -0.0889 0.8435 0.174 Uiso 1 1 calc R U . . .
H26C H 0.2189 -0.1323 0.8859 0.174 Uiso 1 1 calc R U . . .
C50 C 0.3052(9) -0.0334(7) 0.6406(8) 0.111(5) Uani 1 1 d . . . . .
H231 H 0.3444 -0.0506 0.6409 0.134 Uiso 1 1 calc R U . . .
F34 F 0.0604(5) 0.3780(6) 0.7466(8) 0.231(7) Uani 1 1 d . . . . .
F35 F 0.0502(8) 0.2611(8) 0.7621(10) 0.251(9) Uani 1 1 d . . . . .
C62 C 0.2227(8) 0.1242(6) 0.8805(6) 0.124(6) Uani 1 1 d . . . . .
H22A H 0.2133 0.1155 0.9171 0.187 Uiso 1 1 calc R U . . .
H22B H 0.2689 0.1292 0.8943 0.187 Uiso 1 1 calc R U . . .
H22C H 0.2015 0.1713 0.8591 0.187 Uiso 1 1 calc R U . . .
C64 C 0.3036(7) -0.0120(8) 0.9110(6) 0.116(5) Uani 1 1 d . . . . .
H26D H 0.3019 0.0052 0.9501 0.174 Uiso 1 1 calc R U . . .
H26E H 0.3267 -0.0608 0.9183 0.174 Uiso 1 1 calc R U . . .
H26F H 0.3257 0.0265 0.8970 0.174 Uiso 1 1 calc R U . . .
C17 C 0.6789(8) 0.8012(8) 0.8418(7) 0.102(4) Uani 1 1 d . . . . .
H174 H 0.6374 0.8186 0.8347 0.123 Uiso 1 1 calc R U . . .
C52 C 0.1959(11) 0.0107(8) 0.5827(6) 0.127(7) Uani 1 1 d . . . . .
F32 F 0.1317(8) 0.2286(10) 0.5069(5) 0.229(7) Uani 1 1 d . . . . .
F33 F 0.0382(6) 0.2404(7) 0.5002(6) 0.242(7) Uani 1 1 d . . . . .
C30 C 0.8008(9) 0.6437(7) 0.6303(7) 0.133(6) Uani 1 1 d . . . . .
H19A H 0.8169 0.6538 0.5984 0.200 Uiso 1 1 calc R U . . .
H19B H 0.8197 0.5962 0.6526 0.200 Uiso 1 1 calc R U . . .
H19C H 0.7542 0.6385 0.6100 0.200 Uiso 1 1 calc R U . . .
F23 F 0.3838(8) 0.2548(7) 0.6091(7) 0.221(7) Uani 1 1 d . . . . .
C61 C 0.1231(6) 0.0499(8) 0.8074(7) 0.121(5) Uani 1 1 d . . . . .
H22D H 0.1085 0.0062 0.7786 0.181 Uiso 1 1 calc R U . . .
H22E H 0.1102 0.0428 0.8419 0.181 Uiso 1 1 calc R U . . .
H22F H 0.1040 0.0971 0.7847 0.181 Uiso 1 1 calc R U . . .
C47 C 0.0519(8) 0.3100(10) 0.7241(14) 0.169(10) Uani 1 1 d . . . . .
C51 C 0.2548(14) -0.0120(10) 0.5854(9) 0.151(10) Uani 1 1 d . . . . .
H232 H 0.2605 -0.0129 0.5476 0.181 Uiso 1 1 calc R U . . .
C32 C 0.8315(8) 0.8490(7) 0.6407(7) 0.120(5) Uani 1 1 d . . . . .
H15A H 0.8415 0.8319 0.6061 0.180 Uiso 1 1 calc R U . . .
H15B H 0.8099 0.8987 0.6302 0.180 Uiso 1 1 calc R U . . .
H15C H 0.8711 0.8539 0.6790 0.180 Uiso 1 1 calc R U . . .
C43 C 0.0974(9) 0.2673(11) 0.5293(8) 0.147(8) Uani 1 1 d . . . . .
C24 C 0.9135(9) 0.7154(10) 0.9396(9) 0.138(6) Uani 1 1 d . . . . .
H170 H 0.9559 0.7005 0.9480 0.166 Uiso 1 1 calc R U . . .
F31 F 0.0930(9) 0.3394(7) 0.5113(5) 0.286(10) Uani 1 1 d . . . . .
F36 F -0.0093(5) 0.3102(10) 0.6764(9) 0.276(9) Uani 1 1 d . . . . .
C55 C 0.0726(9) 0.0558(10) 0.5757(9) 0.157(8) Uani 1 1 d . . . . .
H235 H 0.0313 0.0690 0.5724 0.188 Uiso 1 1 calc R U . . .
C29 C 0.8938(6) 0.7122(8) 0.7153(8) 0.129(6) Uani 1 1 d . . . . .
H18A H 0.9054 0.7548 0.7452 0.194 Uiso 1 1 calc R U . . .
H18B H 0.9085 0.6639 0.7382 0.194 Uiso 1 1 calc R U . . .
H18C H 0.9142 0.7193 0.6864 0.194 Uiso 1 1 calc R U . . .
C22 C 0.8314(12) 0.7442(11) 0.9770(7) 0.150(8) Uani 1 1 d . . . . .
H172 H 0.8196 0.7485 1.0111 0.180 Uiso 1 1 calc R U . . .
C37 C 0.3808(10) 0.1867(10) 0.6257(9) 0.120(5) Uani 1 1 d . . . . .
C57 C 0.1409(19) 0.0270(15) 0.5213(11) 0.21(2) Uani 1 1 d . . . . .
H234 H 0.1454 0.0203 0.4832 0.256 Uiso 1 1 calc R U . . .
F24 F 0.3397(8) 0.1560(10) 0.5758(6) 0.238(8) Uani 1 1 d . . . . .
F22 F 0.4315(8) 0.1524(11) 0.6324(7) 0.280(10) Uani 1 1 d . . . . .
C23 C 0.8936(12) 0.7239(12) 0.9899(10) 0.163(10) Uani 1 1 d . . . . .
H171 H 0.9234 0.7155 1.0321 0.196 Uiso 1 1 calc R U . . .
C56 C 0.087(2) 0.0504(17) 0.5200(15) 0.23(2) Uani 1 1 d . . . . .
H238 H 0.0542 0.0650 0.4806 0.277 Uiso 1 1 calc R U . . .
F25A F 0.4690(8) 0.3428(15) 0.7709(6) 0.126(9) Uani 0.5833 1 d D U P A 1
F26A F 0.5154(7) 0.3170(14) 0.8664(9) 0.145(9) Uani 0.5833 1 d D U P A 1
F27A F 0.4778(10) 0.4276(8) 0.8378(14) 0.177(10) Uani 0.5833 1 d D U P A 1
F25B F 0.4947(12) 0.2970(11) 0.8122(13) 0.20(2) Uani 0.4167 1 d D U P A 2
F27B F 0.4600(12) 0.4073(13) 0.7831(10) 0.141(13) Uani 0.4167 1 d D U P A 2
F26B F 0.5093(11) 0.3829(15) 0.8778(8) 0.131(12) Uani 0.4167 1 d D U P A 2
Tb1 Tb 0.76461(2) 1.01485(2) 0.74861(2) 0.04122(11) Uani 1 1 d . . . . .
O1 O 0.6957(3) 1.0207(3) 0.6377(2) 0.0521(14) Uani 1 1 d . . . . .
O2 O 0.6595(3) 0.9783(3) 0.7360(3) 0.0547(14) Uani 1 1 d . . . . .
O6 O 0.7821(3) 0.9852(4) 0.8537(3) 0.0550(14) Uani 1 1 d . . . . .
O5 O 0.8671(3) 0.9475(4) 0.7996(3) 0.0620(16) Uani 1 1 d . . . . .
O3 O 0.8261(3) 1.0547(4) 0.6946(3) 0.0550(15) Uani 1 1 d . . . . .
O4 O 0.8394(3) 1.1120(4) 0.8119(3) 0.0607(16) Uani 1 1 d . . . . .
C14 C 0.8311(5) 0.9672(5) 0.9036(4) 0.054(2) Uani 1 1 d . . . . .
F7 F 0.9080(5) 1.0188(6) 0.6392(5) 0.157(4) Uani 1 1 d . . . . .
C7 C 0.8796(5) 1.0884(5) 0.7104(4) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.9042(4) 0.9357(5) 0.8555(5) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.8224(7) 0.9792(8) 0.9661(5) 0.083(3) Uani 1 1 d . . . . .
F17 F 0.7629(4) 0.9649(6) 0.9585(3) 0.128(3) Uani 1 1 d . . . . .
C4 C 0.6049(4) 0.9760(6) 0.6885(5) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.6378(4) 1.0057(6) 0.6051(4) 0.066(3) Uani 1 1 d . . . . .
F18 F 0.8615(5) 0.9362(6) 1.0137(3) 0.140(3) Uani 1 1 d . . . . .
C13 C 0.8924(5) 0.9439(6) 0.9097(4) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.9254 0.9339 0.9501 0.078 Uiso 1 1 calc R U . . .
F16 F 0.8344(5) 1.0530(5) 0.9843(3) 0.125(3) Uani 1 1 d . . . . .
C1 C 0.6193(7) 1.0043(10) 0.5327(6) 0.102(4) Uani 1 1 d . . . . .
C8 C 0.9153(5) 1.1274(6) 0.7666(5) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.9554 1.1487 0.7730 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8931(5) 1.1354(5) 0.8131(4) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.9345(7) 1.1786(9) 0.8744(7) 0.103(4) Uani 1 1 d . . . . .
C3 C 0.5900(5) 0.9871(8) 0.6246(5) 0.092(4) Uani 1 1 d . . . . .
H13 H 0.5471 0.9819 0.5944 0.110 Uiso 1 1 calc R U . . .
C11 C 0.9731(5) 0.9122(9) 0.8675(6) 0.086(3) Uani 1 1 d . . . . .
C6 C 0.9049(7) 1.0856(8) 0.6589(7) 0.085(3) Uani 1 1 d . . . . .
F2 F 0.6084(8) 0.9334(7) 0.5115(4) 0.227(7) Uani 1 1 d . . . . .
F3 F 0.6610(4) 1.0357(10) 0.5160(3) 0.206(7) Uani 1 1 d . . . . .
F8 F 0.8715(8) 1.1211(9) 0.6105(6) 0.265(10) Uani 1 1 d . . . . .
F9 F 0.9617(7) 1.1120(10) 0.6756(7) 0.262(9) Uani 1 1 d . . . . .
F1 F 0.5645(4) 1.0398(6) 0.4990(3) 0.149(4) Uani 1 1 d . . . . .
Tb2 Tb 0.25843(2) 0.24972(2) 0.73835(2) 0.03751(10) Uani 1 1 d . . . . .
O12 O 0.2912(3) 0.2808(3) 0.8471(3) 0.0539(14) Uani 1 1 d . . . . .
O14 O 0.3384(3) 0.1540(3) 0.7939(3) 0.0532(14) Uani 1 1 d . . . . .
O11 O 0.3579(3) 0.3180(3) 0.7727(3) 0.0521(14) Uani 1 1 d . . . . .
C41 C 0.3448(5) 0.2985(5) 0.8908(4) 0.052(2) Uani 1 1 d . . . . .
C39 C 0.4032(4) 0.3296(4) 0.8270(4) 0.0479(19) Uani 1 1 d . . . . .
C40 C 0.4007(4) 0.3221(5) 0.8851(4) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.4379 0.3333 0.9221 0.070 Uiso 1 1 calc R U . . .
C36 C 0.3621(5) 0.1794(6) 0.6814(5) 0.064(2) Uani 1 1 d . . . . .
F28 F 0.3940(5) 0.3357(6) 1.0007(3) 0.156(4) Uani 1 1 d . . . . .
C38 C 0.4674(4) 0.3547(5) 0.8253(4) 0.071(2) Uani 1 1 d D U . . .
F30 F 0.2937(5) 0.3050(6) 0.9614(3) 0.137(3) Uani 1 1 d . . . . .
C35 C 0.4038(5) 0.1422(6) 0.7368(5) 0.070(3) Uani 1 1 d . . . . .
H40 H 0.4434 0.1236 0.7392 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3891(4) 0.1317(5) 0.7886(5) 0.058(2) Uani 1 1 d . . . . .
C42 C 0.3503(7) 0.2898(8) 0.9594(5) 0.090(4) Uani 1 1 d . . . . .
F29 F 0.3643(5) 0.2179(5) 0.9787(3) 0.139(3) Uani 1 1 d . . . . .
C33 C 0.4371(6) 0.0887(8) 0.8478(7) 0.100(4) 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
O10 C44 1.238(12) . ?
O10 Tb2 2.351(6) . ?
O15 N4 1.280(8) . ?
O15 Tb2 2.369(5) . ?
O13 C36 1.254(10) . ?
O13 Tb2 2.351(6) . ?
O9 C46 1.295(15) . ?
O9 Tb2 2.344(6) . ?
O7 N1 1.289(8) . ?
O7 Tb1 2.353(6) . ?
N1 C26 1.327(10) . ?
N1 C27 1.500(11) . ?
N3 O16 1.301(8) . ?
N3 C58 1.327(9) 2_556 ?
N3 C60 1.498(10) 2_556 ?
N4 C58 1.341(9) . ?
N4 C59 1.515(11) . ?
O16 Tb2 2.376(5) . ?
N2 O8 1.284(8) 2_646 ?
N2 C26 1.350(10) . ?
N2 C28 1.508(12) . ?
O8 N2 1.284(9) 2_656 ?
O8 Tb1 2.397(6) . ?
F4 C5 1.206(16) . ?
C44 C45 1.37(2) . ?
C44 C43 1.52(2) . ?
C46 C45 1.37(2) . ?
C46 C47 1.58(2) . ?
C5 F5 1.263(15) . ?
C5 F6 1.270(16) . ?
C5 C4 1.516(14) . ?
C58 N3 1.327(9) 2_546 ?
C58 C48 1.467(10) . ?
C26 C19 1.450(12) . ?
C48 C49 1.339(13) . ?
C48 C53 1.435(14) . ?
C19 C18 1.382(13) . ?
C19 C20 1.402(13) . ?
C27 C32 1.505(14) . ?
C27 C31 1.514(16) . ?
C27 C28 1.542(14) . ?
C20 C25 1.414(17) . ?
C20 C21 1.440(17) . ?
C53 C52 1.396(18) . ?
C53 C54 1.417(17) . ?
F20 C33 1.249(15) . ?
F21 C33 1.295(15) . ?
C25 C24 1.367(19) . ?
C21 C16 1.374(19) . ?
C21 C22 1.39(2) . ?
F10 C10 1.288(17) . ?
F14 C11 1.295(15) . ?
F11 C10 1.216(15) . ?
C16 C17 1.321(19) . ?
F15 C11 1.260(13) . ?
C54 C55 1.345(17) . ?
F19 C33 1.276(15) . ?
F12 C10 1.274(16) . ?
F13 C11 1.213(15) . ?
C60 N3 1.498(10) 2_546 ?
C60 C63 1.508(13) . ?
C60 C64 1.524(16) . ?
C60 C59 1.557(13) . ?
C59 C62 1.514(13) . ?
C59 C61 1.539(15) . ?
C49 C50 1.452(16) . ?
C18 C17 1.418(14) . ?
C28 C30 1.488(15) . ?
C28 C29 1.549(17) . ?
C50 C51 1.35(2) . ?
F34 C47 1.254(18) . ?
F35 C47 1.22(3) . ?
C52 C51 1.36(3) . ?
C52 C57 1.46(3) . ?
F32 C43 1.28(2) . ?
F33 C43 1.30(2) . ?
F23 C37 1.236(17) . ?
C47 F36 1.36(3) . ?
C43 F31 1.29(2) . ?
C24 C23 1.41(3) . ?
C55 C56 1.44(4) . ?
C22 C23 1.35(3) . ?
C37 F22 1.237(18) . ?
C37 F24 1.25(2) . ?
C37 C36 1.511(15) . ?
C57 C56 1.28(5) . ?
F25A C38 1.281(11) . ?
F26A C38 1.274(12) . ?
F27A C38 1.279(12) . ?
F25B C38 1.265(13) . ?
F27B C38 1.281(13) . ?
F26B C38 1.275(13) . ?
Tb1 O3 2.319(5) . ?
Tb1 O6 2.332(5) . ?
Tb1 O2 2.353(5) . ?
Tb1 O1 2.365(5) . ?
Tb1 O4 2.380(6) . ?
Tb1 O5 2.404(6) . ?
O1 C2 1.232(10) . ?
O2 C4 1.259(10) . ?
O6 C14 1.253(10) . ?
O5 C12 1.221(10) . ?
O3 C7 1.248(10) . ?
O4 C9 1.267(10) . ?
C14 C13 1.389(13) . ?
C14 C15 1.544(12) . ?
F7 C6 1.241(13) . ?
C7 C8 1.374(13) . ?
C7 C6 1.515(13) . ?
C12 C13 1.385(13) . ?
C12 C11 1.517(14) . ?
C15 F17 1.304(13) . ?
C15 F18 1.305(13) . ?
C15 F16 1.320(13) . ?
C4 C3 1.374(14) . ?
C2 C3 1.369(14) . ?
C2 C1 1.535(15) . ?
C1 F3 1.278(16) . ?
C1 F2 1.291(17) . ?
C1 F1 1.302(14) . ?
C8 C9 1.365(13) . ?
C9 C10 1.515(14) . ?
C6 F8 1.211(16) . ?
C6 F9 1.259(14) . ?
Tb2 O12 2.350(5) . ?
Tb2 O11 2.355(5) . ?
Tb2 O14 2.375(5) . ?
O12 C41 1.242(10) . ?
O14 C34 1.259(10) . ?
O11 C39 1.255(9) . ?
C41 C40 1.384(12) . ?
C41 C42 1.537(13) . ?
C39 C40 1.365(11) . ?
C39 C38 1.528(12) . ?
C36 C35 1.381(13) . ?
F28 C42 1.306(14) . ?
F30 C42 1.324(15) . ?
C35 C34 1.374(13) . ?
C34 C33 1.526(15) . ?
C42 F29 1.301(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
C44 O10 Tb2 135.8(9) . . ?
N4 O15 Tb2 141.2(5) . . ?
C36 O13 Tb2 134.1(6) . . ?
C46 O9 Tb2 131.8(8) . . ?
N1 O7 Tb1 151.7(5) . . ?
O7 N1 C26 124.4(7) . . ?
O7 N1 C27 121.1(7) . . ?
C26 N1 C27 113.9(7) . . ?
O16 N3 C58 124.6(6) . 2_556 ?
O16 N3 C60 119.8(7) . 2_556 ?
C58 N3 C60 114.8(6) 2_556 2_556 ?
O15 N4 C58 125.8(7) . . ?
O15 N4 C59 121.3(6) . . ?
C58 N4 C59 112.4(6) . . ?
N3 O16 Tb2 147.8(5) . . ?
O8 N2 C26 125.0(8) 2_646 . ?
O8 N2 C28 121.5(7) 2_646 . ?
C26 N2 C28 113.0(7) . . ?
N2 O8 Tb1 141.2(6) 2_656 . ?
O10 C44 C45 127.3(13) . . ?
O10 C44 C43 115.2(15) . . ?
C45 C44 C43 117.4(13) . . ?
O9 C46 C45 130.0(12) . . ?
O9 C46 C47 107.6(15) . . ?
C45 C46 C47 122.3(15) . . ?
F4 C5 F5 104.2(15) . . ?
F4 C5 F6 106.7(14) . . ?
F5 C5 F6 102.1(14) . . ?
F4 C5 C4 115.5(12) . . ?
F5 C5 C4 111.3(11) . . ?
F6 C5 C4 115.7(13) . . ?
N3 C58 N4 107.6(6) 2_546 . ?
N3 C58 C48 127.2(7) 2_546 . ?
N4 C58 C48 125.2(7) . . ?
N1 C26 N2 107.3(7) . . ?
N1 C26 C19 127.4(7) . . ?
N2 C26 C19 125.2(8) . . ?
C49 C48 C53 122.9(9) . . ?
C49 C48 C58 119.0(9) . . ?
C53 C48 C58 117.9(9) . . ?
C18 C19 C20 120.4(10) . . ?
C18 C19 C26 117.3(9) . . ?
C20 C19 C26 122.2(9) . . ?
N1 C27 C32 109.0(8) . . ?
N1 C27 C31 105.9(9) . . ?
C32 C27 C31 112.3(11) . . ?
N1 C27 C28 101.2(8) . . ?
C32 C27 C28 115.4(10) . . ?
C31 C27 C28 112.0(10) . . ?
C19 C20 C25 122.5(11) . . ?
C19 C20 C21 118.6(12) . . ?
C25 C20 C21 118.8(12) . . ?
C52 C53 C54 119.7(14) . . ?
C52 C53 C48 115.3(14) . . ?
C54 C53 C48 124.9(10) . . ?
C24 C25 C20 122.1(16) . . ?
C16 C21 C22 125.4(17) . . ?
C16 C21 C20 117.8(12) . . ?
C22 C21 C20 116.8(17) . . ?
C17 C16 C21 123.8(13) . . ?
C55 C54 C53 122.4(17) . . ?
C46 C45 C44 121.2(12) . . ?
N3 C60 C63 109.2(7) 2_546 . ?
N3 C60 C64 106.6(9) 2_546 . ?
C63 C60 C64 112.7(10) . . ?
N3 C60 C59 99.7(7) 2_546 . ?
C63 C60 C59 114.4(10) . . ?
C64 C60 C59 113.0(9) . . ?
C62 C59 N4 108.4(7) . . ?
C62 C59 C61 110.9(10) . . ?
N4 C59 C61 105.6(9) . . ?
C62 C59 C60 115.5(10) . . ?
N4 C59 C60 100.7(6) . . ?
C61 C59 C60 114.6(9) . . ?
C48 C49 C50 119.3(12) . . ?
C19 C18 C17 119.3(12) . . ?
C30 C28 N2 110.4(8) . . ?
C30 C28 C27 117.6(11) . . ?
N2 C28 C27 100.2(7) . . ?
C30 C28 C29 109.6(11) . . ?
N2 C28 C29 103.5(10) . . ?
C27 C28 C29 114.2(9) . . ?
C51 C50 C49 117.5(14) . . ?
C16 C17 C18 120.0(14) . . ?
C51 C52 C53 121.8(16) . . ?
C51 C52 C57 121(2) . . ?
C53 C52 C57 117(2) . . ?
F35 C47 F34 113(3) . . ?
F35 C47 F36 104.7(15) . . ?
F34 C47 F36 105.0(16) . . ?
F35 C47 C46 114.6(14) . . ?
F34 C47 C46 111.6(12) . . ?
F36 C47 C46 107(2) . . ?
C50 C51 C52 122.9(14) . . ?
F32 C43 F31 110(2) . . ?
F32 C43 F33 106.1(16) . . ?
F31 C43 F33 104.4(14) . . ?
F32 C43 C44 114.0(13) . . ?
F31 C43 C44 110.0(14) . . ?
F33 C43 C44 112(2) . . ?
C25 C24 C23 118.5(19) . . ?
C54 C55 C56 116(2) . . ?
C23 C22 C21 124(2) . . ?
F23 C37 F22 108.5(18) . . ?
F23 C37 F24 103.2(18) . . ?
F22 C37 F24 101.9(14) . . ?
F23 C37 C36 114.3(11) . . ?
F22 C37 C36 115.5(16) . . ?
F24 C37 C36 112.2(15) . . ?
C56 C57 C52 120(3) . . ?
C22 C23 C24 120.3(19) . . ?
C57 C56 C55 124(3) . . ?
O3 Tb1 O6 137.6(2) . . ?
O3 Tb1 O2 144.3(2) . . ?
O6 Tb1 O2 78.1(2) . . ?
O3 Tb1 O7 93.2(2) . . ?
O6 Tb1 O7 99.2(2) . . ?
O2 Tb1 O7 75.7(2) . . ?
O3 Tb1 O1 71.47(19) . . ?
O6 Tb1 O1 150.82(19) . . ?
O2 Tb1 O1 72.83(19) . . ?
O7 Tb1 O1 71.6(2) . . ?
O3 Tb1 O4 72.00(19) . . ?
O6 Tb1 O4 75.6(2) . . ?
O2 Tb1 O4 133.0(2) . . ?
O7 Tb1 O4 146.5(2) . . ?
O1 Tb1 O4 127.3(2) . . ?
O3 Tb1 O8 103.9(2) . . ?
O6 Tb1 O8 92.1(2) . . ?
O2 Tb1 O8 69.2(2) . . ?
O7 Tb1 O8 139.9(2) . . ?
O1 Tb1 O8 79.9(2) . . ?
O4 Tb1 O8 73.6(2) . . ?
O3 Tb1 O5 74.4(2) . . ?
O6 Tb1 O5 71.4(2) . . ?
O2 Tb1 O5 130.4(2) . . ?
O7 Tb1 O5 71.8(2) . . ?
O1 Tb1 O5 127.52(19) . . ?
O4 Tb1 O5 75.2(2) . . ?
O8 Tb1 O5 147.5(2) . . ?
C2 O1 Tb1 134.2(6) . . ?
C4 O2 Tb1 133.4(6) . . ?
C14 O6 Tb1 134.5(5) . . ?
C12 O5 Tb1 133.5(6) . . ?
C7 O3 Tb1 134.8(5) . . ?
C9 O4 Tb1 131.5(6) . . ?
O6 C14 C13 128.7(8) . . ?
O6 C14 C15 114.1(9) . . ?
C13 C14 C15 117.0(9) . . ?
O3 C7 C8 127.8(8) . . ?
O3 C7 C6 113.3(9) . . ?
C8 C7 C6 118.9(9) . . ?
O5 C12 C13 128.5(9) . . ?
O5 C12 C11 115.8(9) . . ?
C13 C12 C11 115.7(9) . . ?
F17 C15 F18 107.7(10) . . ?
F17 C15 F16 106.5(11) . . ?
F18 C15 F16 107.3(10) . . ?
F17 C15 C14 112.2(9) . . ?
F18 C15 C14 113.4(10) . . ?
F16 C15 C14 109.4(9) . . ?
O2 C4 C3 129.2(9) . . ?
O2 C4 C5 113.3(10) . . ?
C3 C4 C5 117.5(10) . . ?
O1 C2 C3 129.2(9) . . ?
O1 C2 C1 113.5(9) . . ?
C3 C2 C1 117.2(9) . . ?
C12 C13 C14 119.7(8) . . ?
F3 C1 F2 109.2(14) . . ?
F3 C1 F1 105.2(14) . . ?
F2 C1 F1 103.4(13) . . ?
F3 C1 C2 114.7(11) . . ?
F2 C1 C2 110.3(13) . . ?
F1 C1 C2 113.4(11) . . ?
C9 C8 C7 121.4(8) . . ?
O4 C9 C8 127.8(8) . . ?
O4 C9 C10 112.7(9) . . ?
C8 C9 C10 119.5(10) . . ?
F11 C10 F12 109.1(16) . . ?
F11 C10 F10 102.7(15) . . ?
F12 C10 F10 101.3(13) . . ?
F11 C10 C9 117.2(11) . . ?
F12 C10 C9 112.8(13) . . ?
F10 C10 C9 112.2(13) . . ?
C2 C3 C4 120.6(9) . . ?
F13 C11 F15 108.4(13) . . ?
F13 C11 F14 102.7(13) . . ?
F15 C11 F14 102.0(13) . . ?
F13 C11 C12 114.0(11) . . ?
F15 C11 C12 116.7(11) . . ?
F14 C11 C12 111.5(11) . . ?
F8 C6 F7 103.6(14) . . ?
F8 C6 F9 105.3(13) . . ?
F7 C6 F9 103.6(13) . . ?
F8 C6 C7 114.0(12) . . ?
F7 C6 C7 114.2(9) . . ?
F9 C6 C7 114.9(12) . . ?
O9 Tb2 O12 79.3(2) . . ?
O9 Tb2 O13 143.4(2) . . ?
O12 Tb2 O13 137.3(2) . . ?
O9 Tb2 O10 73.3(3) . . ?
O12 Tb2 O10 152.2(2) . . ?
O13 Tb2 O10 70.1(2) . . ?
O9 Tb2 O11 131.5(2) . . ?
O12 Tb2 O11 72.62(19) . . ?
O13 Tb2 O11 73.1(2) . . ?
O10 Tb2 O11 123.8(2) . . ?
O9 Tb2 O15 69.0(2) . . ?
O12 Tb2 O15 90.5(2) . . ?
O13 Tb2 O15 105.4(2) . . ?
O10 Tb2 O15 83.8(2) . . ?
O11 Tb2 O15 147.3(2) . . ?
O9 Tb2 O14 133.7(2) . . ?
O12 Tb2 O14 75.8(2) . . ?
O13 Tb2 O14 71.8(2) . . ?
O10 Tb2 O14 127.3(2) . . ?
O11 Tb2 O14 76.0(2) . . ?
O15 Tb2 O14 72.7(2) . . ?
O9 Tb2 O16 72.9(2) . . ?
O12 Tb2 O16 95.2(2) . . ?
O13 Tb2 O16 97.2(2) . . ?
O10 Tb2 O16 72.9(2) . . ?
O11 Tb2 O16 71.2(2) . . ?
O15 Tb2 O16 139.7(2) . . ?
O14 Tb2 O16 147.2(2) . . ?
C41 O12 Tb2 132.7(5) . . ?
C34 O14 Tb2 132.4(6) . . ?
C39 O11 Tb2 132.7(5) . . ?
O12 C41 C40 128.0(7) . . ?
O12 C41 C42 115.8(9) . . ?
C40 C41 C42 116.2(9) . . ?
O11 C39 C40 127.3(8) . . ?
O11 C39 C38 114.0(7) . . ?
C40 C39 C38 118.7(8) . . ?
C39 C40 C41 122.2(8) . . ?
O13 C36 C35 126.5(8) . . ?
O13 C36 C37 114.0(11) . . ?
C35 C36 C37 119.5(11) . . ?
F25B C38 F26B 106.1(12) . . ?
F26A C38 F27A 107.9(10) . . ?
F25B C38 F27B 106.8(12) . . ?
F26B C38 F27B 105.0(12) . . ?
F26A C38 F25A 106.2(10) . . ?
F27A C38 F25A 107.2(10) . . ?
F25B C38 C39 110.5(14) . . ?
F26A C38 C39 111.1(11) . . ?
F26B C38 C39 114.8(14) . . ?
F27A C38 C39 110.8(11) . . ?
F27B C38 C39 113.1(13) . . ?
F25A C38 C39 113.3(10) . . ?
C34 C35 C36 122.6(8) . . ?
O14 C34 C35 127.1(9) . . ?
O14 C34 C33 113.3(10) . . ?
C35 C34 C33 119.6(10) . . ?
F29 C42 F28 108.6(12) . . ?
F29 C42 F30 105.9(11) . . ?
F28 C42 F30 107.7(10) . . ?
F29 C42 C41 110.2(9) . . ?
F28 C42 C41 113.5(10) . . ?
F30 C42 C41 110.7(11) . . ?
F20 C33 F19 108.7(13) . . ?
F20 C33 F21 104.8(15) . . ?
F19 C33 F21 103.3(11) . . ?
F20 C33 C34 114.9(10) . . ?
F19 C33 C34 113.3(14) . . ?
F21 C33 C34 110.8(10) . . ?

_refine_diff_density_max         2.544
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.120

