#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:52:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179267 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318726.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_4318726
loop_
_publ_author_name
'Christophe Lescop'
'Dominique Luneau'
'Paul Rey'
'Guillaume Bussière'
'Christian Reber'
_publ_contact_author
;
       Dominique LUNEAU
       Laboratoire de Chimie Inorganique et Biologique (UMR 5046)
       DRFMC
       CEA-Grenoble
       38054 Grenoble, France
;
_publ_contact_author_email       luneau@drfmc.ceng.cea.fr
_publ_contact_author_fax         '33 438 785 090'
_publ_contact_author_phone       '33 438 784 462'
_publ_section_title
;
 Synthesis, Structures, and Magnetic and Optical Properties of a Series of
 Europium(III) and Gadolinium(III) Complexes with Chelating Nitronyl and
 Imino Nitroxide Free Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5566
_journal_page_last               5574
_journal_paper_doi               10.1021/ic0257928
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C29 H20 F18 Gd N4 O8'
_chemical_formula_weight         1051.74
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            9
_cell_length_a                   20.7769(9)
_cell_length_b                   16.4918(7)
_cell_length_c                   23.1570(9)
_cell_measurement_temperature    193(2)
_cell_volume                     7934.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30465
_diffrn_reflns_theta_full        29.75
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepipe
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.605
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.605
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.432
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                4673
_reflns_number_total             8746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0257928_3.cif
_cod_data_source_block           cl401_Compound_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.150400(9) 0.598243(11) 0.399559(10) 0.03205(9) Uani 1 1 d . . .
N1 N 0.13835(15) 0.4269(2) 0.32493(16) 0.0329(9) Uani 1 1 d . . .
N2 N 0.19777(17) 0.3181(2) 0.32060(18) 0.0459(10) Uani 1 1 d . . .
N3 N 0.19205(15) 0.4641(2) 0.44192(15) 0.0340(9) Uani 1 1 d . . .
N4 N 0.24186(16) 0.3443(2) 0.44016(18) 0.0437(10) Uani 1 1 d . . .
H4A H 0.2559 0.2975 0.4271 0.052 Uiso 1 1 calc R . .
O1 O 0.11029(12) 0.49126(16) 0.34366(13) 0.0377(7) Uani 1 1 d . . .
O2 O 0.23821(16) 0.2638(2) 0.33505(16) 0.0627(10) Uani 1 1 d . . .
O1H O 0.13881(12) 0.66262(18) 0.30913(14) 0.0418(8) Uani 1 1 d . . .
O2H O 0.13052(14) 0.73783(17) 0.41757(14) 0.0412(8) Uani 1 1 d . . .
O3H O 0.24440(13) 0.64437(16) 0.44695(14) 0.0445(8) Uani 1 1 d . . .
O4H O 0.24093(12) 0.55783(17) 0.34222(13) 0.0403(8) Uani 1 1 d . . .
O5H O 0.03710(13) 0.61281(17) 0.38713(13) 0.0403(8) Uani 1 1 d . . .
O6H O 0.10264(14) 0.59590(17) 0.49111(13) 0.0425(8) Uani 1 1 d . . .
C1 C 0.18159(19) 0.3827(2) 0.3535(2) 0.0347(11) Uani 1 1 d . . .
C2 C 0.1282(2) 0.3984(3) 0.2648(2) 0.0407(11) Uani 1 1 d . . .
C3 C 0.1555(2) 0.3104(3) 0.2687(2) 0.0487(13) Uani 1 1 d . . .
C4 C 0.0571(2) 0.4047(3) 0.2499(2) 0.0584(15) Uani 1 1 d . . .
H4B H 0.0445 0.4619 0.2482 0.088 Uiso 1 1 calc R . .
H4C H 0.0316 0.3770 0.2795 0.088 Uiso 1 1 calc R . .
H4D H 0.0493 0.3792 0.2123 0.088 Uiso 1 1 calc R . .
C5 C 0.1668(3) 0.4562(4) 0.2265(2) 0.0644(16) Uani 1 1 d . . .
H5A H 0.1462 0.5097 0.2263 0.097 Uiso 1 1 calc R . .
H5B H 0.1683 0.4349 0.1870 0.097 Uiso 1 1 calc R . .
H5C H 0.2107 0.4612 0.2416 0.097 Uiso 1 1 calc R . .
C6 C 0.1045(2) 0.2471(3) 0.2839(3) 0.0628(16) Uani 1 1 d . . .
H6A H 0.1245 0.1934 0.2859 0.094 Uiso 1 1 calc R . .
H6B H 0.0709 0.2468 0.2541 0.094 Uiso 1 1 calc R . .
H6C H 0.0852 0.2604 0.3213 0.094 Uiso 1 1 calc R . .
C7 C 0.1955(2) 0.2833(4) 0.2167(2) 0.0760(18) Uani 1 1 d . . .
H7A H 0.2108 0.2278 0.2230 0.114 Uiso 1 1 calc R . .
H7B H 0.2325 0.3197 0.2122 0.114 Uiso 1 1 calc R . .
H7C H 0.1689 0.2852 0.1818 0.114 Uiso 1 1 calc R . .
C8 C 0.20512(19) 0.3983(2) 0.4107(2) 0.0359(11) Uani 1 1 d . . .
C9 C 0.22214(19) 0.4502(3) 0.4945(2) 0.0387(11) Uani 1 1 d . . .
C10 C 0.2236(2) 0.4982(3) 0.5443(2) 0.0512(13) Uani 1 1 d . . .
H10A H 0.2026 0.5493 0.5459 0.061 Uiso 1 1 calc R . .
C11 C 0.2568(3) 0.4678(4) 0.5905(2) 0.0685(17) Uani 1 1 d . . .
H11A H 0.2588 0.4988 0.6250 0.082 Uiso 1 1 calc R . .
C12 C 0.2880(3) 0.3922(4) 0.5886(3) 0.079(2) Uani 1 1 d . . .
H12A H 0.3099 0.3733 0.6220 0.094 Uiso 1 1 calc R . .
C13 C 0.2876(3) 0.3453(3) 0.5401(3) 0.0646(16) Uani 1 1 d . . .
H13A H 0.3096 0.2949 0.5382 0.077 Uiso 1 1 calc R . .
C14 C 0.2531(2) 0.3758(3) 0.4937(2) 0.0444(12) Uani 1 1 d . . .
C1H C 0.1016(3) 0.7358(4) 0.2297(3) 0.0642(17) Uani 1 1 d . . .
C2H C 0.1105(2) 0.7259(3) 0.2949(2) 0.0448(12) Uani 1 1 d . A .
C3H C 0.0861(2) 0.7867(3) 0.3303(2) 0.0448(12) Uani 1 1 d . . .
H3HA H 0.0609 0.8287 0.3137 0.054 Uiso 1 1 calc R A .
C4H C 0.0976(2) 0.7876(3) 0.3891(2) 0.0416(12) Uani 1 1 d . A .
C5H C 0.0688(3) 0.8575(3) 0.4252(3) 0.0580(16) Uani 1 1 d . . .
C6H C 0.3467(3) 0.6616(4) 0.4902(3) 0.0710(19) Uani 1 1 d . . .
C7H C 0.3031(2) 0.6279(3) 0.4420(2) 0.0489(14) Uani 1 1 d . B .
C8H C 0.3334(2) 0.5867(3) 0.3977(3) 0.0575(17) Uani 1 1 d . . .
H8HA H 0.3786 0.5789 0.3996 0.069 Uiso 1 1 calc R B .
C9H C 0.3002(2) 0.5566(2) 0.3510(2) 0.0436(12) Uani 1 1 d . B .
C10H C 0.3372(2) 0.5150(3) 0.3016(3) 0.0600(16) Uani 1 1 d . . .
C11H C -0.0710(2) 0.6513(4) 0.3893(3) 0.0537(15) Uani 1 1 d . . .
C12H C -0.0088(2) 0.6275(3) 0.4217(3) 0.0394(12) Uani 1 1 d . C .
C13H C -0.0074(2) 0.6292(3) 0.4805(2) 0.0490(13) Uani 1 1 d . . .
H13B H -0.0459 0.6406 0.5011 0.059 Uiso 1 1 calc R C .
C14H C 0.0483(2) 0.6148(3) 0.5108(2) 0.0449(12) Uani 1 1 d . C .
C15H C 0.0478(3) 0.6244(4) 0.5764(3) 0.0675(16) Uani 1 1 d . . .
F1 F 0.0525(5) 0.7079(11) 0.2129(5) 0.095(4) Uani 0.50 1 d P A -1
F2 F 0.1474(8) 0.7131(13) 0.2008(9) 0.088(7) Uani 0.50 1 d P A -1
F3 F 0.0996(8) 0.8187(7) 0.2175(5) 0.115(5) Uani 0.50 1 d P A -1
F1B F 0.0756(10) 0.6601(8) 0.2069(7) 0.149(7) Uani 0.50 1 d P A -2
F2B F 0.1546(9) 0.7354(16) 0.2016(11) 0.126(9) Uani 0.50 1 d P A -2
F3B F 0.0596(7) 0.7829(12) 0.2099(5) 0.118(7) Uani 0.50 1 d P A -2
F4 F 0.0416(12) 0.8322(12) 0.4726(12) 0.105(9) Uani 0.50 1 d P A -1
F5 F 0.11376(18) 0.91192(18) 0.43599(18) 0.0889(11) Uani 1 1 d . A -1
F6 F 0.0256(18) 0.8985(17) 0.391(2) 0.085(9) Uani 0.50 1 d P A -1
F4B F 0.0517(13) 0.8323(14) 0.4740(11) 0.104(9) Uani 0.50 1 d P A -2
F6B F 0.0203(18) 0.8934(19) 0.403(2) 0.083(9) Uani 0.50 1 d P A -2
F7 F 0.3769(2) 0.7273(3) 0.4718(2) 0.1238(16) Uani 1 1 d . B -1
F8 F 0.31415(18) 0.6838(3) 0.53621(19) 0.1076(14) Uani 1 1 d . B -1
F9 F 0.3848(15) 0.602(2) 0.5073(12) 0.124(9) Uani 0.50 1 d P B -1
F9B F 0.3961(14) 0.618(2) 0.5053(13) 0.123(9) Uani 0.50 1 d P B -2
F10 F 0.4002(14) 0.522(2) 0.3094(14) 0.086(8) Uani 0.50 1 d P B -1
F11 F 0.32052(14) 0.43649(18) 0.29862(15) 0.0767(10) Uani 1 1 d . B -1
F12 F 0.32400(15) 0.5481(2) 0.25122(16) 0.0741(9) Uani 1 1 d . B -1
F10B F 0.4020(12) 0.511(2) 0.3076(16) 0.089(9) Uani 0.50 1 d P B -2
F13 F -0.0660(14) 0.7241(17) 0.3644(14) 0.100(10) Uani 0.50 1 d P C -1
F14 F -0.12214(14) 0.6455(2) 0.42272(16) 0.0927(12) Uani 1 1 d . C -1
F15 F -0.08076(15) 0.6108(2) 0.34256(17) 0.0930(13) Uani 1 1 d . C -1
F13B F -0.0697(14) 0.7322(12) 0.3835(13) 0.064(5) Uani 0.50 1 d P C -2
F16 F 0.0881(3) 0.6798(3) 0.59258(17) 0.153(2) Uani 1 1 d . C .
F17 F -0.0077(2) 0.6437(4) 0.59809(16) 0.1349(19) Uani 1 1 d . C .
F18 F 0.0640(3) 0.5587(3) 0.60275(16) 0.1333(19) Uani 1 1 d . C .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd O6H 109.72(10) . . ?
O1 Gd O1H 79.17(10) . . ?
O6H Gd O1H 140.15(10) . . ?
O1 Gd O3H 142.42(9) . . ?
O6H Gd O3H 86.28(11) . . ?
O1H Gd O3H 110.56(10) . . ?
O1 Gd O2H 139.93(10) . . ?
O6H Gd O2H 77.49(10) . . ?
O1H Gd O2H 72.67(11) . . ?
O3H Gd O2H 75.55(10) . . ?
O1 Gd O5H 69.98(9) . . ?
O6H Gd O5H 72.09(10) . . ?
O1H Gd O5H 75.33(10) . . ?
O3H Gd O5H 147.01(10) . . ?
O2H Gd O5H 75.63(10) . . ?
O1 Gd O4H 76.32(10) . . ?
O6H Gd O4H 146.06(10) . . ?
O1H Gd O4H 73.36(10) . . ?
O3H Gd O4H 72.46(10) . . ?
O2H Gd O4H 120.21(10) . . ?
O5H Gd O4H 137.40(10) . . ?
O1 Gd N3 71.48(10) . . ?
O6H Gd N3 77.46(10) . . ?
O1H Gd N3 139.49(11) . . ?
O3H Gd N3 79.73(10) . . ?
O2H Gd N3 145.65(11) . . ?
O5H Gd N3 117.73(10) . . ?
O4H Gd N3 73.02(10) . . ?
O1 N1 C1 126.2(4) . . ?
O1 N1 C2 120.9(4) . . ?
C1 N1 C2 112.8(4) . . ?
O2 N2 C1 124.8(4) . . ?
O2 N2 C3 122.7(4) . . ?
C1 N2 C3 111.9(4) . . ?
C8 N3 C9 104.4(3) . . ?
C8 N3 Gd 124.3(3) . . ?
C9 N3 Gd 129.0(3) . . ?
C8 N4 C14 107.7(4) . . ?
N1 O1 Gd 130.3(2) . . ?
C2H O1H Gd 131.5(3) . . ?
C4H O2H Gd 129.5(3) . . ?
C7H O3H Gd 133.7(3) . . ?
C9H O4H Gd 133.5(3) . . ?
C12H O5H Gd 133.3(3) . . ?
C14H O6H Gd 134.8(3) . . ?
N2 C1 N1 108.7(4) . . ?
N2 C1 C8 125.2(4) . . ?
N1 C1 C8 126.0(4) . . ?
N1 C2 C4 109.3(4) . . ?
N1 C2 C5 105.7(4) . . ?
C4 C2 C5 109.6(4) . . ?
N1 C2 C3 100.9(4) . . ?
C4 C2 C3 115.4(4) . . ?
C5 C2 C3 114.9(4) . . ?
N2 C3 C6 106.3(4) . . ?
N2 C3 C7 109.7(4) . . ?
C6 C3 C7 111.0(4) . . ?
N2 C3 C2 100.4(4) . . ?
C6 C3 C2 113.4(4) . . ?
C7 C3 C2 115.1(5) . . ?
N3 C8 N4 112.2(4) . . ?
N3 C8 C1 125.3(4) . . ?
N4 C8 C1 122.5(4) . . ?
N3 C9 C14 110.2(4) . . ?
N3 C9 C10 129.7(4) . . ?
C14 C9 C10 120.1(4) . . ?
C11 C10 C9 116.7(5) . . ?
C10 C11 C12 122.1(6) . . ?
C13 C12 C11 121.7(5) . . ?
C12 C13 C14 115.9(5) . . ?
N4 C14 C9 105.5(4) . . ?
N4 C14 C13 131.0(5) . . ?
C9 C14 C13 123.5(5) . . ?
F1 C1H F2 111.8(14) . . ?
F1 C1H F3B 61.4(9) . . ?
F2 C1H F3B 122.1(11) . . ?
F1 C1H F2B 124.9(15) . . ?
F2 C1H F2B 18(2) . . ?
F3B C1H F2B 114.6(13) . . ?
F1 C1H F3 106.8(9) . . ?
F2 C1H F3 102.3(13) . . ?
F3B C1H F3 45.6(9) . . ?
F2B C1H F3 85.8(13) . . ?
F1 C1H F1B 39.6(8) . . ?
F2 C1H F1B 80.1(14) . . ?
F3B C1H F1B 98.0(11) . . ?
F2B C1H F1B 97.5(15) . . ?
F3 C1H F1B 138.9(8) . . ?
F1 C1H C2H 112.7(7) . . ?
F2 C1H C2H 114.4(9) . . ?
F3B C1H C2H 120.7(7) . . ?
F2B C1H C2H 113.4(12) . . ?
F3 C1H C2H 108.0(7) . . ?
F1B C1H C2H 108.1(7) . . ?
O1H C2H C3H 128.4(5) . . ?
O1H C2H C1H 114.2(5) . . ?
C3H C2H C1H 117.4(4) . . ?
C2H C3H C4H 121.7(4) . . ?
O2H C4H C3H 127.3(4) . . ?
O2H C4H C5H 114.4(5) . . ?
C3H C4H C5H 118.3(5) . . ?
F4 C5H F6B 98(3) . . ?
F4 C5H F5 111.5(13) . . ?
F6B C5H F5 108.6(18) . . ?
F4 C5H F4B 9(2) . . ?
F6B C5H F4B 107(3) . . ?
F5 C5H F4B 104.8(14) . . ?
F4 C5H F6 111(3) . . ?
F6B C5H F6 13(5) . . ?
F5 C5H F6 103.7(17) . . ?
F4B C5H F6 119(3) . . ?
F4 C5H C4H 112.7(10) . . ?
F6B C5H C4H 116(2) . . ?
F5 C5H C4H 109.6(4) . . ?
F4B C5H C4H 110.5(12) . . ?
F6 C5H C4H 108.3(19) . . ?
F8 C6H F7 106.0(5) . . ?
F8 C6H F9B 110.1(15) . . ?
F7 C6H F9B 99.6(19) . . ?
F8 C6H F9 105.9(16) . . ?
F7 C6H F9 115.1(18) . . ?
F9B C6H F9 16(3) . . ?
F8 C6H C7H 112.6(5) . . ?
F7 C6H C7H 109.8(6) . . ?
F9B C6H C7H 117.3(14) . . ?
F9 C6H C7H 107.4(14) . . ?
O3H C7H C8H 128.0(4) . . ?
O3H C7H C6H 115.3(5) . . ?
C8H C7H C6H 116.6(5) . . ?
C7H C8H C9H 122.3(4) . . ?
O4H C9H C8H 128.0(5) . . ?
O4H C9H C10H 112.3(4) . . ?
C8H C9H C10H 119.7(4) . . ?
F10 C10H F12 106.7(16) . . ?
F10 C10H F11 110.6(18) . . ?
F12 C10H F11 107.4(5) . . ?
F10 C10H F10B 8(3) . . ?
F12 C10H F10B 108.5(17) . . ?
F11 C10H F10B 102.5(16) . . ?
F10 C10H C9H 110.5(15) . . ?
F12 C10H C9H 111.6(4) . . ?
F11 C10H C9H 109.8(4) . . ?
F10B C10H C9H 116.2(16) . . ?
F15 C11H F13 96.7(15) . . ?
F15 C11H F14 109.2(5) . . ?
F13 C11H F14 112.5(14) . . ?
F15 C11H F13B 115.8(14) . . ?
F13 C11H F13B 20(3) . . ?
F14 C11H F13B 98.5(13) . . ?
F15 C11H C12H 114.1(5) . . ?
F13 C11H C12H 111.8(14) . . ?
F14 C11H C12H 111.7(5) . . ?
F13B C11H C12H 106.5(13) . . ?
O5H C12H C13H 128.2(4) . . ?
O5H C12H C11H 111.7(5) . . ?
C13H C12H C11H 119.9(5) . . ?
C12H C13H C14H 121.7(5) . . ?
O6H C14H C13H 127.9(5) . . ?
O6H C14H C15H 113.1(5) . . ?
C13H C14H C15H 119.0(5) . . ?
F17 C15H F18 104.8(6) . . ?
F17 C15H F16 106.9(6) . . ?
F18 C15H F16 106.8(6) . . ?
F17 C15H C14H 114.5(6) . . ?
F18 C15H C14H 112.4(5) . . ?
F16 C15H C14H 110.9(5) . . ?
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
Gd O1 2.342(3) . ?
Gd O6H 2.341(3) . ?
Gd O1H 2.360(3) . ?
Gd O3H 2.366(3) . ?
Gd O2H 2.376(3) . ?
Gd O5H 2.384(3) . ?
Gd O4H 2.397(3) . ?
Gd N3 2.570(3) . ?
N1 O1 1.286(4) . ?
N1 C1 1.333(5) . ?
N1 C2 1.485(6) . ?
N2 O2 1.273(4) . ?
N2 C1 1.351(5) . ?
N2 C3 1.495(6) . ?
N3 C8 1.331(5) . ?
N3 C9 1.387(5) . ?
N4 C8 1.356(5) . ?
N4 C14 1.365(6) . ?
O1H C2H 1.243(5) . ?
O2H C4H 1.255(5) . ?
O3H C7H 1.255(5) . ?
O4H C9H 1.249(5) . ?
O5H C12H 1.268(5) . ?
O6H C14H 1.257(5) . ?
C1 C8 1.437(6) . ?
C2 C4 1.521(6) . ?
C2 C5 1.532(6) . ?
C2 C3 1.560(7) . ?
C3 C6 1.529(6) . ?
C3 C7 1.529(7) . ?
C9 C14 1.386(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.369(6) . ?
C11 C12 1.406(8) . ?
C12 C13 1.364(8) . ?
C13 C14 1.384(7) . ?
C1H F1 1.185(12) . ?
C1H F2 1.223(16) . ?
C1H F3B 1.255(11) . ?
C1H F2B 1.279(19) . ?
C1H F3 1.397(13) . ?
C1H F1B 1.460(15) . ?
C1H C2H 1.529(8) . ?
C2H C3H 1.392(6) . ?
C3H C4H 1.382(6) . ?
C4H C5H 1.546(7) . ?
C5H F4 1.30(2) . ?
C5H F6B 1.27(3) . ?
C5H F5 1.319(6) . ?
C5H F4B 1.25(2) . ?
C5H F6 1.37(4) . ?
C6H F8 1.314(7) . ?
C6H F7 1.322(7) . ?
C6H F9B 1.30(2) . ?
C6H F9 1.32(2) . ?
C6H C7H 1.541(7) . ?
C7H C8H 1.382(7) . ?
C8H C9H 1.376(7) . ?
C9H C10H 1.539(7) . ?
C10H F10 1.33(3) . ?
C10H F12 1.318(6) . ?
C10H F11 1.342(6) . ?
C10H F10B 1.35(3) . ?
C11H F15 1.287(6) . ?
C11H F13 1.34(3) . ?
C11H F14 1.318(6) . ?
C11H F13B 1.34(2) . ?
C11H C12H 1.547(7) . ?
C12H C13H 1.362(7) . ?
C13H C14H 1.373(6) . ?
C14H C15H 1.529(8) . ?
C15H F17 1.297(7) . ?
C15H F18 1.289(7) . ?
C15H F16 1.294(7) . ?
