#------------------------------------------------------------------------------
#$Date: 2019-09-25 15:01:53 +0200 (Wed 25 de Sep de 2019) $
#$Revision: 218856 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/41/7234169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7234169
loop_
_publ_author_name
'Sarmiento, Charlie V.'
'Araujo, Thamyres A.'
'Reis, Samira G.'
'de Souza, Mateus S.'
'Allão Cassaro, Rafael A.'
'Novak, Miguel A.'
'Vaz, Maria G. F.'
_publ_section_title
;
 Lanthanide chains containing the naphthalenyl nitronyl nitroxide radical
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              30302
_journal_paper_doi               10.1039/C9RA06506G
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C32 H22 F18 Gd N2 O8'
_chemical_formula_sum            'C32 H22 F18 Gd N2 O8'
_chemical_formula_weight         1061.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-29 deposited with the CCDC.    2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.560(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2869(17)
_cell_length_b                   16.8565(15)
_cell_length_c                   22.8736(19)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.5567
_cell_measurement_theta_min      2.1599
_cell_volume                     7815.7(12)
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ-ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            99215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.462
_diffrn_reflns_theta_min         2.009
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.209
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         14399
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0146P)²+183.0852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11161
_reflns_number_total             14399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra06506g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        7815.7(11)
_cod_database_code               7234169
_shelx_shelxl_version_number     2014/7
_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'
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
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'
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
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) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
