#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:21:36 +0300 (Tue, 05 May 2020) $
#$Revision: 251630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703849.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_7703849
loop_
_publ_author_name
'Tsurui, Makoto'
'Kitagawa, Yuichi'
'Fushimi, Koji'
'Gon, Masayuki'
'Tanaka, Kazuo'
'Hasegawa, Yasuchika'
_publ_section_title
;
 Electronic strain effect on Eu(iii) complexes for enhanced circularly
 polarized luminescence.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5352
_journal_page_last               5361
_journal_paper_doi               10.1039/d0dt00699h
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H31 F18 Gd N2 O8 P2'
_chemical_formula_sum            'C33 H31 F18 Gd N2 O8 P2'
_chemical_formula_weight         1144.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6565(2)
_cell_length_b                   19.2883(3)
_cell_length_c                   20.1991(3)
_cell_measurement_reflns_used    63823
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      29.5760
_cell_measurement_theta_min      2.0350
_cell_volume                     4533.15(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.378
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.831
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 9470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         22700
_refine_ls_number_restraints     1119
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0395
_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)+(0.0570P)²+6.9472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                21134
_reflns_number_total             22700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00699h2.cif
_cod_data_source_block           GdhfaRR-B2QPO
_cod_depositor_comments
'Adding full bibliography for 7703848--7703853.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7703849
_shelx_shelxl_version_number     2018/3
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.12426(2) 0.27088(2) 0.34890(2) 0.03113(7) Uani 1 1 d . . . . .
Gd02 Gd 0.37384(3) 0.74535(2) 0.15714(2) 0.04046(9) Uani 1 1 d . . . . .
P003 P -0.02486(12) 0.42121(8) 0.40101(7) 0.0289(3) Uani 1 1 d . . . . .
P004 P 0.22454(13) 0.35853(9) 0.50475(8) 0.0343(3) Uani 1 1 d . . . . .
P005 P 0.58864(18) 0.62501(10) 0.08800(9) 0.0462(4) Uani 1 1 d . . . . .
P006 P 0.2745(2) 0.6209(2) 0.02563(15) 0.0878(10) Uani 1 1 d . U . . .
O007 O -0.0408(4) 0.2061(3) 0.3096(2) 0.0405(10) Uani 1 1 d . . . . .
O008 O 0.3272(5) 0.8126(3) 0.2521(2) 0.0432(12) Uani 1 1 d . U . . .
O009 O 0.4258(5) 0.6791(3) 0.2543(3) 0.0474(12) Uani 1 1 d . U . . .
N00A N -0.0644(4) 0.4820(3) 0.5151(2) 0.0333(10) Uani 1 1 d . . . . .
O00B O 0.1712(5) 0.2057(3) 0.2531(2) 0.0394(11) Uani 1 1 d . . . . .
O00C O -0.0140(4) 0.3447(3) 0.3861(2) 0.0340(9) Uani 1 1 d . . . . .
O00D O 0.2187(6) 0.8201(4) 0.1233(3) 0.0613(15) Uani 1 1 d . U . . .
C00E C -0.0527(6) 0.4970(3) 0.5800(3) 0.0364(13) Uani 1 1 d . . . . .
O00F O 0.5194(6) 0.6769(5) 0.1212(3) 0.078(2) Uani 1 1 d . . . . .
O00G O 0.0666(5) 0.3385(3) 0.2536(2) 0.0472(13) Uani 1 1 d . . . . .
O00H O 0.2027(6) 0.6939(3) 0.1966(3) 0.0553(13) Uani 1 1 d . U . . .
O00I O 0.2923(5) 0.3202(3) 0.3069(3) 0.0460(12) Uani 1 1 d . . . . .
O00J O 0.0514(4) 0.2102(3) 0.4406(2) 0.0363(10) Uani 1 1 d . . . . .
F00K F 0.4845(6) 0.4073(3) 0.2948(4) 0.0851(19) Uani 1 1 d . . . . .
O00L O 0.2785(4) 0.1972(3) 0.3860(2) 0.0363(10) Uani 1 1 d . . . . .
O00M O 0.2116(4) 0.3391(3) 0.4331(2) 0.0396(10) Uani 1 1 d . . . . .
C00N C 0.0092(5) 0.4387(3) 0.4895(3) 0.0314(11) Uani 1 1 d . . . . .
F00O F -0.1792(5) 0.1228(5) 0.2346(3) 0.087(2) Uani 1 1 d . . . . .
F00P F 0.0270(7) 0.1441(5) 0.5563(3) 0.093(2) Uani 1 1 d . . . . .
F00Q F 0.3130(14) 0.9175(7) 0.3493(9) 0.081(4) Uani 0.626(5) 1 d . U P A 1
O00R O 0.4387(7) 0.8111(4) 0.0666(3) 0.0717(17) Uani 1 1 d D U . . .
F00S F 0.3338(7) 0.1520(6) 0.1732(6) 0.139(4) Uani 1 1 d . . . . .
O00T O 0.2970(6) 0.6782(5) 0.0711(4) 0.081(2) Uani 1 1 d . . . . .
F00U F 0.0377(11) 0.4499(4) 0.1786(3) 0.128(4) Uani 1 1 d . . . . .
F00V F 0.1750(7) 0.1038(3) 0.1600(4) 0.090(2) Uani 1 1 d . . . . .
C00W C -0.0335(9) 0.5244(5) 0.7152(4) 0.060(2) Uani 1 1 d . . . . .
H00W H -0.029095 0.532971 0.760624 0.071 Uiso 1 1 calc R U . . .
C00X C -0.1197(8) 0.5564(4) 0.6755(4) 0.0507(18) Uani 1 1 d . . . . .
H00X H -0.171492 0.586041 0.694407 0.061 Uiso 1 1 calc R U . . .
F00Y F 0.0807(10) 0.3984(4) 0.0928(3) 0.122(4) Uani 1 1 d . . . . .
F00Z F -0.0785(9) 0.2298(4) 0.5534(3) 0.117(3) Uani 1 1 d . . . . .
N010 N 0.1136(5) 0.4234(3) 0.5941(3) 0.0433(13) Uani 1 1 d . . . . .
F011 F 0.4196(8) 0.3577(6) 0.2051(4) 0.133(4) Uani 1 1 d . . . . .
N012 N 0.5976(8) 0.5559(3) -0.0215(4) 0.064(2) Uani 1 1 d . . . . .
C013 C -0.1729(6) 0.4473(5) 0.3787(3) 0.0482(17) Uani 1 1 d . . . . .
F014 F 0.4057(7) 0.1158(7) 0.4621(5) 0.153(5) Uani 1 1 d . . . . .
F015 F 0.2262(13) 0.1755(5) 0.0897(4) 0.168(6) Uani 1 1 d . . . . .
C016 C 0.4460(8) 0.1324(7) 0.4050(6) 0.073(3) Uani 1 1 d . . . . .
O017 O 0.5448(6) 0.8020(5) 0.1968(3) 0.075(2) Uani 1 1 d . U . . .
C018 C 0.1026(5) 0.4104(3) 0.5300(3) 0.0314(11) Uani 1 1 d . . . . .
F019 F -0.2862(7) 0.1989(6) 0.2732(5) 0.153(5) Uani 1 1 d . . . . .
C01A C -0.1198(6) 0.1757(4) 0.3367(4) 0.0471(17) Uani 1 1 d . . . . .
C01B C 0.2300(7) 0.2844(4) 0.5580(4) 0.0544(18) Uani 1 1 d . . . . .
H01A H 0.161757 0.257076 0.549563 0.082 Uiso 1 1 calc R U . . .
H01B H 0.234857 0.299229 0.603397 0.082 Uiso 1 1 calc R U . . .
H01C H 0.296237 0.256929 0.549484 0.082 Uiso 1 1 calc R U . . .
C01C C 0.0442(8) 0.4811(5) 0.6899(4) 0.061(2) Uani 1 1 d . . . . .
H01D H 0.102210 0.461385 0.717427 0.074 Uiso 1 1 calc R U . . .
C01D C 0.2287(9) 0.1635(5) 0.1525(4) 0.057(2) Uani 1 1 d . . . . .
C01E C 0.0707(6) 0.4751(3) 0.3580(3) 0.0384(13) Uani 1 1 d . . . . .
H01E H 0.148736 0.463792 0.371855 0.058 Uiso 1 1 calc R U . . .
H01F H 0.056216 0.522872 0.367965 0.058 Uiso 1 1 calc R U . . .
H01G H 0.058647 0.467650 0.311122 0.058 Uiso 1 1 calc R U . . .
C01F C -0.1283(6) 0.5444(4) 0.6082(4) 0.0422(15) Uani 1 1 d . . . . .
H01H H -0.183731 0.567419 0.581368 0.051 Uiso 1 1 calc R U . . .
C01G C 0.3941(8) 0.2997(5) 0.3057(4) 0.0537(19) Uani 1 1 d . . . . .
C01H C 0.2638(12) 0.8583(10) 0.3526(7) 0.045(3) Uani 0.626(5) 1 d . U P A 1
F01I F -0.1492(8) 0.1294(6) 0.5337(4) 0.144(4) Uani 1 1 d . . . . .
F01J F 0.4324(11) 0.0775(5) 0.3685(6) 0.153(5) Uani 1 1 d . . . . .
C01K C 0.0363(6) 0.4660(4) 0.6210(3) 0.0396(14) Uani 1 1 d . . . . .
C01L C 0.3826(6) 0.1957(4) 0.3746(4) 0.0461(16) Uani 1 1 d . . . . .
F01M F -0.2801(7) 0.1002(6) 0.3147(5) 0.138(4) Uani 1 1 d . . . . .
C01N C 0.3209(9) 0.8011(6) 0.3122(5) 0.036(2) Uani 0.626(5) 1 d . U P A 1
F01O F 0.5694(8) 0.3216(5) 0.2559(6) 0.147(4) Uani 1 1 d . . . . .
F01P F 0.4002(16) 0.6222(9) 0.4153(6) 0.110(6) Uani 0.626(5) 1 d . U P A 1
C01Q C 0.3563(6) 0.4094(4) 0.5200(3) 0.0448(15) Uani 1 1 d . . . . .
C01R C 0.6512(12) 0.4897(5) -0.1165(5) 0.076(3) Uani 1 1 d . . . . .
H01R H 0.725414 0.484686 -0.097572 0.091 Uiso 1 1 calc R U . . .
C01S C -0.2174(7) 0.1512(7) 0.2889(5) 0.072(3) Uani 1 1 d . . . . .
C01T C -0.0444(6) 0.1821(3) 0.4493(3) 0.0408(14) Uani 1 1 d . . . . .
C01U C -0.1959(8) 0.5249(5) 0.3819(4) 0.060(2) Uani 1 1 d . . . . .
H01I H -0.188872 0.539963 0.427269 0.090 Uiso 1 1 calc R U . . .
H01J H -0.272106 0.534424 0.363567 0.090 Uiso 1 1 calc R U . . .
H01K H -0.141043 0.549156 0.356913 0.090 Uiso 1 1 calc R U . . .
N01V N 0.3703(10) 0.5651(5) -0.0747(4) 0.083(3) Uani 1 1 d . . . . .
F01W F 0.2689(12) 0.8479(6) 0.4160(4) 0.085(3) Uani 0.626(5) 1 d . U P A 1
C01X C -0.0667(9) 0.1701(5) 0.5230(4) 0.061(2) Uani 1 1 d . . . . .
F01Y F 0.0932(12) 0.9012(9) 0.0488(7) 0.113(3) Uani 0.626(5) 1 d . U P A 1
C01Z C 0.4435(7) 0.2417(6) 0.3373(4) 0.058(2) Uani 1 1 d . . . . .
H01Z H 0.521403 0.233516 0.333209 0.070 Uiso 1 1 calc R U . . .
F020 F 0.378(3) 0.5646(9) 0.3246(11) 0.198(9) Uani 0.626(5) 1 d . U P A 1
F022 F 0.5580(5) 0.1442(6) 0.4165(5) 0.127(4) Uani 1 1 d . . . . .
C023 C 0.4547(13) 0.5348(5) -0.1096(5) 0.078(3) Uani 1 1 d . . . . .
C024 C -0.1269(7) 0.1627(5) 0.4046(4) 0.057(2) Uani 1 1 d . . . . .
H024 H -0.191203 0.139904 0.418936 0.068 Uiso 1 1 calc R U . . .
C025 C 0.1738(7) 0.2208(4) 0.1935(3) 0.0441(16) Uani 1 1 d . . . . .
F026 F -0.0836(11) 0.3822(6) 0.1395(6) 0.155(4) Uani 1 1 d . . . . .
C027 C 0.3856(7) 0.4240(6) 0.5950(4) 0.069(3) Uani 1 1 d . . . . .
H02E H 0.324245 0.449917 0.612790 0.103 Uiso 1 1 calc R U . . .
H02F H 0.455580 0.450267 0.600046 0.103 Uiso 1 1 calc R U . . .
H02G H 0.395103 0.380865 0.618380 0.103 Uiso 1 1 calc R U . . .
C028 C 0.553(2) 0.8561(10) -0.0142(9) 0.110(3) Uani 0.626(5) 1 d D U P A 1
C029 C 0.6260(14) 0.4639(5) -0.1743(6) 0.079(4) Uani 1 1 d . . . . .
H029 H 0.679728 0.437294 -0.195209 0.095 Uiso 1 1 calc R U . . .
C02A C 0.3544(12) 0.7411(9) 0.3462(6) 0.055(3) Uani 0.626(5) 1 d . U P A 1
H02A H 0.345580 0.738191 0.391561 0.066 Uiso 0.626(5) 1 calc R U P A 1
C02B C -0.1923(6) 0.4224(5) 0.3053(4) 0.054(2) Uani 1 1 d . . . . .
H02H H -0.150631 0.452040 0.277001 0.080 Uiso 1 1 calc R U . . .
H02I H -0.272736 0.424332 0.292142 0.080 Uiso 1 1 calc R U . . .
H02J H -0.165316 0.375632 0.301557 0.080 Uiso 1 1 calc R U . . .
C02C C 0.0356(15) 0.3939(6) 0.1523(5) 0.092(4) Uani 1 1 d . . . . .
C02D C 0.3404(11) 0.4774(7) 0.4828(7) 0.097(4) Uani 1 1 d . . . . .
H02K H 0.321340 0.468074 0.436727 0.146 Uiso 1 1 calc R U . . .
H02L H 0.410353 0.503698 0.487130 0.146 Uiso 1 1 calc R U . . .
H02M H 0.279421 0.503369 0.500875 0.146 Uiso 1 1 calc R U . . .
C02E C 0.4669(9) 0.3492(7) 0.2629(5) 0.075(3) Uani 1 1 d . . . . .
C02F C 0.0857(9) 0.3335(4) 0.1929(4) 0.053(2) Uani 1 1 d . . . . .
C02G C 0.4033(9) 0.5892(5) -0.0146(4) 0.060(2) Uani 1 1 d . . . . .
C02H C 0.4015(15) 0.6847(9) 0.3128(7) 0.069(4) Uani 0.626(5) 1 d . U P A 1
C02I C 0.1377(8) 0.2807(5) 0.1602(3) 0.055(2) Uani 1 1 d . . . . .
H02N H 0.148970 0.285122 0.115216 0.066 Uiso 1 1 calc R U . . .
C02J C 0.5194(9) 0.5876(4) 0.0116(4) 0.053(2) Uani 1 1 d . . . . .
C02K C 0.5359(17) 0.8354(8) 0.0565(7) 0.073(2) Uani 0.626(5) 1 d D U P A 1
C02L C 0.1080(15) 0.7126(9) 0.2021(11) 0.075(3) Uani 0.626(5) 1 d D U P A 1
F02M F 0.6041(17) 0.8070(7) -0.0449(6) 0.151(5) Uani 0.626(5) 1 d D U P A 1
C02N C 0.6827(15) 0.5917(8) 0.2081(6) 0.114(6) Uani 1 1 d . . . . .
H02B H 0.694516 0.640172 0.200267 0.170 Uiso 1 1 calc R U . . .
H02C H 0.754598 0.570419 0.222086 0.170 Uiso 1 1 calc R U . . .
H02D H 0.629316 0.586051 0.242064 0.170 Uiso 1 1 calc R U . . .
C02O C 0.6337(17) 0.5567(6) 0.1431(7) 0.116(6) Uani 1 1 d . . . . .
C02P C 0.4538(7) 0.3693(7) 0.4917(6) 0.085(4) Uani 1 1 d . . . . .
H02O H 0.460329 0.324664 0.512586 0.127 Uiso 1 1 calc R U . . .
H02P H 0.524363 0.394394 0.499677 0.127 Uiso 1 1 calc R U . . .
H02Q H 0.438322 0.363423 0.444789 0.127 Uiso 1 1 calc R U . . .
F02Q F 0.0136(16) 0.6079(11) 0.2064(12) 0.140(5) Uani 0.626(5) 1 d . U P A 1
F02R F -0.0217(16) 0.8451(10) 0.0663(9) 0.138(4) Uani 0.626(5) 1 d . U P A 1
C02S C 0.023(3) 0.6714(18) 0.2399(19) 0.114(4) Uani 0.626(5) 1 d D U P A 1
F02T F 0.515(2) 0.5909(16) 0.3541(11) 0.178(9) Uani 0.626(5) 1 d . U P A 1
C02U C 0.6319(19) 0.8460(10) 0.1011(9) 0.082(3) Uani 0.626(5) 1 d . U P A 1
H02U H 0.699472 0.863703 0.085563 0.099 Uiso 0.626(5) 1 calc R U P A 1
F02V F 0.0158(18) 0.9243(10) 0.1396(8) 0.140(5) Uani 0.626(5) 1 d . U P A 1
F02W F 0.5991(15) 0.9168(6) -0.0206(6) 0.132(4) Uani 0.626(5) 1 d D U P A 1
C02X C 0.0528(15) 0.7703(11) 0.1726(9) 0.082(3) Uani 0.626(5) 1 d D U P A 1
H02X H -0.025388 0.776846 0.176930 0.098 Uiso 0.626(5) 1 calc R U P A 1
C02Y C 0.6271(13) 0.8305(10) 0.1677(7) 0.081(3) Uani 0.626(5) 1 d D U P A 1
F02Z F 0.4488(15) 0.8660(9) -0.0496(7) 0.141(4) Uani 0.626(5) 1 d D U P A 1
F030 F 0.1582(9) 0.8657(8) 0.3333(7) 0.101(5) Uani 0.626(5) 1 d . U P A 1
C031 C 0.5678(11) 0.5261(4) -0.0806(4) 0.063(3) Uani 1 1 d . . . . .
C032 C 0.7198(15) 0.6654(8) 0.0629(7) 0.117(6) Uani 1 1 d . . . . .
H03A H 0.701625 0.697672 0.027652 0.176 Uiso 1 1 calc R U . . .
H03B H 0.770591 0.630350 0.047738 0.176 Uiso 1 1 calc R U . . .
H03C H 0.756643 0.689398 0.099974 0.176 Uiso 1 1 calc R U . . .
C033 C 0.713(2) 0.5056(9) 0.1228(8) 0.193(14) Uani 1 1 d . . . . .
H03D H 0.679806 0.480806 0.085176 0.289 Uiso 1 1 calc R U . . .
H03E H 0.730243 0.473797 0.158590 0.289 Uiso 1 1 calc R U . . .
H03F H 0.782581 0.527925 0.110988 0.289 Uiso 1 1 calc R U . . .
C034 C 0.510(2) 0.5227(8) 0.1620(7) 0.161(10) Uani 1 1 d . . . . .
H03G H 0.455681 0.559065 0.168013 0.242 Uiso 1 1 calc R U . . .
H03H H 0.521191 0.496415 0.202241 0.242 Uiso 1 1 calc R U . . .
H03I H 0.482025 0.492753 0.126699 0.242 Uiso 1 1 calc R U . . .
C035 C -0.2536(6) 0.4073(6) 0.4214(4) 0.062(2) Uani 1 1 d . . . . .
H03N H -0.222548 0.362068 0.430791 0.092 Uiso 1 1 calc R U . . .
H03O H -0.327478 0.402951 0.398045 0.092 Uiso 1 1 calc R U . . .
H03P H -0.261725 0.431845 0.462206 0.092 Uiso 1 1 calc R U . . .
F036 F -0.0681(13) 0.6825(9) 0.2542(12) 0.136(4) Uani 0.626(5) 1 d . U P A 1
C037 C 0.1157(15) 0.8194(11) 0.1357(9) 0.078(3) Uani 0.626(5) 1 d D U P A 1
C039 C 0.441(3) 0.6257(14) 0.3573(12) 0.109(7) Uani 0.626(5) 1 d . U P A 1
C03D C 0.5134(19) 0.4764(6) -0.2065(6) 0.112(6) Uani 1 1 d . . . . .
H03J H 0.499197 0.461530 -0.250052 0.134 Uiso 1 1 calc R U . . .
C03F C 0.2195(15) 0.5506(11) 0.0603(11) 0.151(5) Uani 1 1 d . U . . .
H03K H 0.269078 0.536247 0.097488 0.226 Uiso 1 1 calc R U . . .
H03L H 0.213177 0.513783 0.028261 0.226 Uiso 1 1 calc R U . . .
H03M H 0.144809 0.561270 0.075033 0.226 Uiso 1 1 calc R U . . .
F19 F 0.0817(15) 0.6404(10) 0.2951(10) 0.140(4) Uani 0.626(5) 1 d . U P A 1
C7 C 0.4239(17) 0.5105(8) -0.1746(7) 0.118(6) Uani 1 1 d . . . . .
H7 H 0.350712 0.516416 -0.194695 0.141 Uiso 1 1 calc R U . . .
C20 C 0.046(2) 0.8785(16) 0.1075(13) 0.102(3) Uani 0.626(5) 1 d . U P A 1
C6AA C 0.1791(15) 0.6657(12) -0.0461(9) 0.155(4) Uani 1 1 d D U . . .
C0AA C 0.2660(17) 0.7164(13) -0.0821(10) 0.175(6) Uani 1 1 d D U . . .
H0AA H 0.318796 0.736840 -0.049458 0.262 Uiso 1 1 calc R U . . .
H0AB H 0.222949 0.752268 -0.105318 0.262 Uiso 1 1 calc R U . . .
H0AC H 0.307909 0.690195 -0.113085 0.262 Uiso 1 1 calc R U . . .
C22 C 0.0835(15) 0.6900(15) -0.0009(9) 0.172(6) Uani 1 1 d D U . . .
H22A H 0.111611 0.727783 0.026342 0.258 Uiso 1 1 calc R U . . .
H22B H 0.062215 0.652200 0.026777 0.258 Uiso 1 1 calc R U . . .
H22C H 0.017525 0.704860 -0.027998 0.258 Uiso 1 1 calc R U . . .
C23 C 0.1209(16) 0.6066(14) -0.0826(10) 0.173(6) Uani 1 1 d D U . . .
H23A H 0.113300 0.568322 -0.052848 0.260 Uiso 1 1 calc R U . . .
H23B H 0.166011 0.592654 -0.118551 0.260 Uiso 1 1 calc R U . . .
H23C H 0.046119 0.620984 -0.099878 0.260 Uiso 1 1 calc R U . . .
F1 F 0.706(2) 0.8754(11) 0.2687(10) 0.128(5) Uani 0.626(5) 1 d D U P A 1
F5 F 0.8096(14) 0.8865(11) 0.1840(8) 0.162(5) Uani 0.626(5) 1 d D U P A 1
F8 F 0.7818(13) 0.7860(10) 0.2329(10) 0.155(5) Uani 0.626(5) 1 d D U P A 1
C1AA C 0.7296(17) 0.8475(12) 0.2137(10) 0.124(4) Uani 0.626(5) 1 d D U P A 1
F17 F 0.713(3) 0.8857(12) 0.2535(14) 0.116(9) Uani 0.374(5) 1 d D U P A 2
C2AA C 0.597(3) 0.719(2) 0.2945(13) 0.094(8) Uani 0.374(5) 1 d . U P A 2
H2AA H 0.654601 0.707896 0.326374 0.113 Uiso 0.374(5) 1 calc R U P A 2
C28 C 0.482(3) 0.6835(12) 0.2978(11) 0.085(7) Uani 0.374(5) 1 d D U P A 2
C3 C 0.7248(13) 0.8107(9) 0.2431(7) 0.102(7) Uani 0.374(5) 1 d DG U P A 2
C10 C 0.6256(13) 0.7755(16) 0.2399(10) 0.095(6) Uani 0.374(5) 1 d DG U P A 2
F11 F 0.7730(17) 0.8005(12) 0.1854(7) 0.107(6) Uani 0.374(5) 1 d DG U P A 2
F12 F 0.7933(14) 0.7806(14) 0.2902(8) 0.126(8) Uani 0.374(5) 1 d DG U P A 2
C4 C 0.478(2) 0.6289(18) 0.3590(17) 0.072(6) Uani 0.374(5) 1 d D U P A 2
F13 F 0.483(2) 0.5673(9) 0.3340(11) 0.068(5) Uani 0.374(5) 1 d D U P A 2
F14 F 0.390(2) 0.6398(18) 0.3923(13) 0.138(11) Uani 0.374(5) 1 d D U P A 2
F15 F 0.5710(16) 0.6407(10) 0.3926(10) 0.097(6) Uani 0.374(5) 1 d D U P A 2
C5 C 0.243(2) 0.8062(17) 0.2871(12) 0.073(6) Uani 0.374(5) 1 d . U P A 2
C6 C 0.2541(13) 0.8466(8) 0.3470(6) 0.062(6) Uani 0.374(5) 1 d G U P A 2
F16 F 0.3348(16) 0.8178(9) 0.3883(7) 0.106(7) Uani 0.374(5) 1 d G U P A 2
F0AA F 0.2909(19) 0.9103(10) 0.3328(14) 0.114(12) Uani 0.374(5) 1 d G U P A 2
F18 F 0.1601(14) 0.8543(9) 0.3813(10) 0.101(6) Uani 0.374(5) 1 d G U P A 2
C8 C 0.0338(10) 0.6563(6) 0.2415(6) 0.046(4) Uani 0.374(5) 1 d G U P A 2
F1A F 0.054(2) 0.5888(7) 0.2323(10) 0.095(7) Uani 0.374(5) 1 d G U P A 2
F1B F -0.0172(17) 0.6622(11) 0.2988(6) 0.105(7) Uani 0.374(5) 1 d G U P A 2
F1C F -0.0431(14) 0.6762(11) 0.1934(7) 0.107(7) Uani 0.374(5) 1 d G U P A 2
C3AA C 0.148(2) 0.7525(15) 0.2906(13) 0.070(6) Uani 0.374(5) 1 d . U P A 2
H3AA H 0.092482 0.755243 0.321556 0.084 Uiso 0.374(5) 1 calc R U P A 2
C4AA C 0.150(3) 0.6945(19) 0.2405(14) 0.083(7) Uani 0.374(5) 1 d . U P A 2
C11 C 0.376(2) 0.825(2) 0.0157(11) 0.103(4) Uani 0.374(5) 1 d D U P A 2
C21 C 0.262(2) 0.850(2) 0.0083(15) 0.097(5) Uani 0.374(5) 1 d D U P A 2
H21 H 0.234305 0.870971 -0.030711 0.117 Uiso 0.374(5) 1 calc R U P A 2
C2 C 0.4366(15) 0.8202(12) -0.0518(7) 0.136(5) Uani 0.374(5) 1 d G U P A 2
F3 F 0.456(2) 0.7548(11) -0.0705(12) 0.164(6) Uani 0.374(5) 1 d DG U P A 2
F4 F 0.3848(19) 0.8526(14) -0.1040(9) 0.147(6) Uani 0.374(5) 1 d G U P A 2
F2 F 0.5394(19) 0.8501(14) -0.0403(9) 0.143(6) Uani 0.374(5) 1 d G U P A 2
C1 C 0.0493(13) 0.8895(10) 0.0766(10) 0.126(5) Uani 0.374(5) 1 d G U P A 2
F6 F 0.0769(16) 0.9332(14) 0.1266(10) 0.119(6) Uani 0.374(5) 1 d G U P A 2
F7 F 0.0593(19) 0.9249(14) 0.0202(10) 0.134(6) Uani 0.374(5) 1 d G U P A 2
F9 F -0.0620(16) 0.8739(14) 0.0800(14) 0.136(6) Uani 0.374(5) 1 d G U P A 2
C5AA C 0.191(3) 0.840(2) 0.0633(14) 0.087(4) Uani 0.374(5) 1 d . U P A 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'
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'
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'
P P 0.1023 0.0942 '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
O00C Gd01 O00M 72.40(16) . . ?
O00C Gd01 O00L 142.67(15) . . ?
O00M Gd01 O00L 79.59(17) . . ?
O00C Gd01 O00I 118.38(18) . . ?
O00M Gd01 O00I 72.65(18) . . ?
O00L Gd01 O00I 74.21(19) . . ?
O00C Gd01 O00G 75.99(17) . . ?
O00M Gd01 O00G 111.6(2) . . ?
O00L Gd01 O00G 138.69(17) . . ?
O00I Gd01 O00G 72.0(2) . . ?
O00C Gd01 O007 82.31(17) . . ?
O00M Gd01 O007 147.52(16) . . ?
O00L Gd01 O007 111.78(19) . . ?
O00I Gd01 O007 138.99(18) . . ?
O00G Gd01 O007 80.6(2) . . ?
O00C Gd01 O00J 76.20(16) . . ?
O00M Gd01 O00J 82.61(17) . . ?
O00L Gd01 O00J 76.17(16) . . ?
O00I Gd01 O00J 144.17(19) . . ?
O00G Gd01 O00J 142.78(19) . . ?
O007 Gd01 O00J 71.61(17) . . ?
O00C Gd01 O00B 141.57(17) . . ?
O00M Gd01 O00B 140.56(17) . . ?
O00L Gd01 O00B 74.68(17) . . ?
O00I Gd01 O00B 71.89(19) . . ?
O00G Gd01 O00B 72.71(17) . . ?
O007 Gd01 O00B 71.13(17) . . ?
O00J Gd01 O00B 118.56(18) . . ?
O00F Gd02 O00T 72.5(3) . . ?
O00F Gd02 O017 75.5(3) . . ?
O00T Gd02 O017 142.6(2) . . ?
O00F Gd02 O00D 144.9(2) . . ?
O00T Gd02 O00D 82.6(3) . . ?
O017 Gd02 O00D 115.2(3) . . ?
O00F Gd02 O00R 77.8(3) . . ?
O00T Gd02 O00R 81.2(3) . . ?
O017 Gd02 O00R 73.4(3) . . ?
O00D Gd02 O00R 74.2(2) . . ?
O00F Gd02 O009 78.3(2) . . ?
O00T Gd02 O009 112.7(3) . . ?
O017 Gd02 O009 78.6(3) . . ?
O00D Gd02 O009 135.25(19) . . ?
O00R Gd02 O009 146.9(2) . . ?
O00F Gd02 O008 140.1(2) . . ?
O00T Gd02 O008 143.9(2) . . ?
O017 Gd02 O008 73.0(2) . . ?
O00D Gd02 O008 72.4(2) . . ?
O00R Gd02 O008 115.0(2) . . ?
O009 Gd02 O008 72.03(18) . . ?
O00F Gd02 O00H 120.6(3) . . ?
O00T Gd02 O00H 74.1(2) . . ?
O017 Gd02 O00H 140.8(2) . . ?
O00D Gd02 O00H 73.4(2) . . ?
O00R Gd02 O00H 141.3(3) . . ?
O009 Gd02 O00H 71.4(2) . . ?
O008 Gd02 O00H 74.1(2) . . ?
O00C P003 C01E 114.1(3) . . ?
O00C P003 C013 108.0(4) . . ?
C01E P003 C013 109.1(3) . . ?
O00C P003 C00N 110.9(3) . . ?
C01E P003 C00N 105.1(3) . . ?
C013 P003 C00N 109.5(3) . . ?
O00M P004 C01B 112.3(4) . . ?
O00M P004 C01Q 109.4(3) . . ?
C01B P004 C01Q 109.2(4) . . ?
O00M P004 C018 111.8(3) . . ?
C01B P004 C018 105.6(3) . . ?
C01Q P004 C018 108.5(3) . . ?
O00F P005 C02O 111.5(6) . . ?
O00F P005 C032 109.3(6) . . ?
C02O P005 C032 105.7(9) . . ?
O00F P005 C02J 115.0(4) . . ?
C02O P005 C02J 109.3(5) . . ?
C032 P005 C02J 105.5(5) . . ?
O00T P006 C03F 114.4(8) . . ?
O00T P006 C02G 114.1(4) . . ?
C03F P006 C02G 104.9(7) . . ?
O00T P006 C6AA 101.8(7) . . ?
C03F P006 C6AA 116.7(10) . . ?
C02G P006 C6AA 104.9(6) . . ?
C01A O007 Gd01 134.6(5) . . ?
C01N O008 Gd02 135.5(6) . . ?
C5 O008 Gd02 128.4(11) . . ?
C28 O009 Gd02 138.2(13) . . ?
C02H O009 Gd02 132.6(7) . . ?
C00N N00A C00E 119.2(5) . . ?
C025 O00B Gd01 132.8(5) . . ?
P003 O00C Gd01 137.2(3) . . ?
C037 O00D Gd02 131.5(10) . . ?
C5AA O00D Gd02 126.4(15) . . ?
N00A C00E C01F 120.2(6) . . ?
N00A C00E C01K 120.5(6) . . ?
C01F C00E C01K 119.3(6) . . ?
P005 O00F Gd02 165.6(5) . . ?
C02F O00G Gd01 133.1(5) . . ?
C4AA O00H Gd02 140.4(14) . . ?
C02L O00H Gd02 135.1(10) . . ?
C01G O00I Gd01 133.0(5) . . ?
C01T O00J Gd01 132.6(5) . . ?
C01L O00L Gd01 132.9(5) . . ?
P004 O00M Gd01 149.4(3) . . ?
N00A C00N C018 120.3(5) . . ?
N00A C00N P003 112.9(4) . . ?
C018 C00N P003 126.7(5) . . ?
C02K O00R Gd02 131.0(9) . . ?
C11 O00R Gd02 123.1(17) . . ?
P006 O00T Gd02 162.3(6) . . ?
C01C C00W C00X 122.1(7) . . ?
C01F C00X C00W 120.1(7) . . ?
C018 N010 C01K 118.8(6) . . ?
C02J N012 C031 119.9(10) . . ?
C035 C013 C01U 110.9(7) . . ?
C035 C013 C02B 108.9(7) . . ?
C01U C013 C02B 109.0(7) . . ?
C035 C013 P003 109.2(5) . . ?
C01U C013 P003 115.2(6) . . ?
C02B C013 P003 103.3(5) . . ?
F01J C016 F014 105.2(13) . . ?
F01J C016 F022 108.9(11) . . ?
F014 C016 F022 106.8(10) . . ?
F01J C016 C01L 112.5(10) . . ?
F014 C016 C01L 110.8(9) . . ?
F022 C016 C01L 112.1(10) . . ?
C02Y O017 Gd02 133.0(8) . . ?
C10 O017 Gd02 125.8(12) . . ?
N010 C018 C00N 121.0(5) . . ?
N010 C018 P004 110.3(4) . . ?
C00N C018 P004 128.6(4) . . ?
O007 C01A C024 127.0(7) . . ?
O007 C01A C01S 114.3(8) . . ?
C024 C01A C01S 118.6(7) . . ?
C00W C01C C01K 119.4(8) . . ?
F015 C01D F00S 108.4(10) . . ?
F015 C01D F00V 106.6(10) . . ?
F00S C01D F00V 105.1(10) . . ?
F015 C01D C025 114.5(9) . . ?
F00S C01D C025 111.5(8) . . ?
F00V C01D C025 110.3(7) . . ?
C00X C01F C00E 119.8(7) . . ?
O00I C01G C01Z 127.6(7) . . ?
O00I C01G C02E 111.3(9) . . ?
C01Z C01G C02E 121.1(8) . . ?
F030 C01H F00Q 108.0(16) . . ?
F030 C01H F01W 107.9(14) . . ?
F00Q C01H F01W 101.4(15) . . ?
F030 C01H C01N 110.9(13) . . ?
F00Q C01H C01N 113.5(13) . . ?
F01W C01H C01N 114.5(14) . . ?
N010 C01K C00E 120.1(6) . . ?
N010 C01K C01C 120.7(6) . . ?
C00E C01K C01C 119.2(6) . . ?
O00L C01L C01Z 128.3(8) . . ?
O00L C01L C016 113.3(8) . . ?
C01Z C01L C016 118.4(7) . . ?
O008 C01N C02A 126.9(10) . . ?
O008 C01N C01H 116.2(11) . . ?
C02A C01N C01H 116.8(11) . . ?
C02P C01Q C02D 109.0(10) . . ?
C02P C01Q C027 109.6(7) . . ?
C02D C01Q C027 109.8(8) . . ?
C02P C01Q P004 107.6(6) . . ?
C02D C01Q P004 107.6(5) . . ?
C027 C01Q P004 113.1(6) . . ?
C029 C01R C031 121.7(14) . . ?
F019 C01S F00O 109.6(10) . . ?
F019 C01S F01M 106.3(10) . . ?
F00O C01S F01M 103.6(10) . . ?
F019 C01S C01A 112.1(10) . . ?
F00O C01S C01A 112.1(7) . . ?
F01M C01S C01A 112.6(9) . . ?
O00J C01T C024 129.4(6) . . ?
O00J C01T C01X 113.6(7) . . ?
C024 C01T C01X 117.1(7) . . ?
C02G N01V C023 116.0(11) . . ?
F01I C01X F00Z 111.0(9) . . ?
F01I C01X F00P 106.5(9) . . ?
F00Z C01X F00P 101.3(9) . . ?
F01I C01X C01T 115.5(9) . . ?
F00Z C01X C01T 110.4(7) . . ?
F00P C01X C01T 111.1(7) . . ?
C20 F01Y F02R 45.9(15) . . ?
C01L C01Z C01G 123.4(7) . . ?
C039 F020 F02T 38.7(13) . . ?
N01V C023 C7 117.7(14) . . ?
N01V C023 C031 121.0(9) . . ?
C7 C023 C031 121.3(12) . . ?
C01T C024 C01A 122.0(7) . . ?
O00B C025 C02I 129.8(7) . . ?
O00B C025 C01D 112.8(7) . . ?
C02I C025 C01D 117.3(6) . . ?
F02M C028 F02W 113.9(17) . . ?
F02M C028 F02Z 105.5(18) . . ?
F02W C028 F02Z 100.3(16) . . ?
F02M C028 C02K 110.6(14) . . ?
F02W C028 C02K 114.3(16) . . ?
F02Z C028 C02K 111.5(15) . . ?
C01R C029 C03D 119.5(11) . . ?
C01N C02A C02H 120.9(10) . . ?
F00U C02C F00Y 109.8(11) . . ?
F00U C02C F026 102.5(13) . . ?
F00Y C02C F026 106.2(11) . . ?
F00U C02C C02F 116.9(10) . . ?
F00Y C02C C02F 112.0(10) . . ?
F026 C02C C02F 108.4(11) . . ?
F011 C02E F00K 112.9(13) . . ?
F011 C02E F01O 107.3(10) . . ?
F00K C02E F01O 106.3(9) . . ?
F011 C02E C01G 111.5(8) . . ?
F00K C02E C01G 109.0(8) . . ?
F01O C02E C01G 109.7(11) . . ?
O00G C02F C02I 129.2(7) . . ?
O00G C02F C02C 112.4(7) . . ?
C02I C02F C02C 118.3(7) . . ?
N01V C02G C02J 123.1(8) . . ?
N01V C02G P006 108.5(8) . . ?
C02J C02G P006 128.3(6) . . ?
O009 C02H C02A 130.1(12) . . ?
O009 C02H C039 115.1(14) . . ?
C02A C02H C039 114.4(13) . . ?
C02F C02I C025 120.9(6) . . ?
N012 C02J C02G 119.6(8) . . ?
N012 C02J P005 109.0(8) . . ?
C02G C02J P005 131.4(6) . . ?
O00R C02K C02U 129.8(12) . . ?
O00R C02K C028 115.2(16) . . ?
C02U C02K C028 115.0(16) . . ?
O00H C02L C02X 127.9(16) . . ?
O00H C02L C02S 122.4(19) . . ?
C02X C02L C02S 109.6(19) . . ?
C033 C02O C02N 109.3(14) . . ?
C033 C02O C034 112.5(15) . . ?
C02N C02O C034 105.1(14) . . ?
C033 C02O P005 120.1(13) . . ?
C02N C02O P005 106.6(8) . . ?
C034 C02O P005 102.1(11) . . ?
C20 F02R F01Y 51.8(14) . . ?
F036 C02S F02Q 104(3) . . ?
F036 C02S F19 107(3) . . ?
F02Q C02S F19 92(3) . . ?
F036 C02S C02L 133(3) . . ?
F02Q C02S C02L 105(2) . . ?
F19 C02S C02L 109(2) . . ?
C039 F02T F020 59(3) . . ?
C02Y C02U C02K 120.9(15) . . ?
C02L C02X C037 120.6(16) . . ?
O017 C02Y C02U 128.0(15) . . ?
O017 C02Y C1AA 113.6(13) . . ?
C02U C02Y C1AA 118.4(16) . . ?
N012 C031 C023 119.8(9) . . ?
N012 C031 C01R 120.7(12) . . ?
C023 C031 C01R 119.4(10) . . ?
O00D C037 C02X 130.1(16) . . ?
O00D C037 C20 115.1(17) . . ?
C02X C037 C20 114.8(18) . . ?
F02T C039 F01P 111(2) . . ?
F02T C039 C02H 130(2) . . ?
F01P C039 C02H 117.7(17) . . ?
F02T C039 F020 82(3) . . ?
F01P C039 F020 99(3) . . ?
C02H C039 F020 102(2) . . ?
C7 C03D C029 122.9(12) . . ?
C023 C7 C03D 114.9(17) . . ?
F02V C20 F02R 123(3) . . ?
F02V C20 F01Y 112(3) . . ?
F02R C20 F01Y 82.4(19) . . ?
F02V C20 C037 123(2) . . ?
F02R C20 C037 99(2) . . ?
F01Y C20 C037 109.1(19) . . ?
C23 C6AA C22 101.5(16) . . ?
C23 C6AA C0AA 121.2(17) . . ?
C22 C6AA C0AA 125(2) . . ?
C23 C6AA P006 104.3(15) . . ?
C22 C6AA P006 95.3(12) . . ?
C0AA C6AA P006 104.8(12) . . ?
F1 C1AA F5 109.7(18) . . ?
F1 C1AA F8 103.3(18) . . ?
F5 C1AA F8 107.3(17) . . ?
F1 C1AA C02Y 115.1(17) . . ?
F5 C1AA C02Y 112.8(16) . . ?
F8 C1AA C02Y 107.9(16) . . ?
C28 C2AA C10 124(2) . . ?
O009 C28 C2AA 120(2) . . ?
O009 C28 C4 122(2) . . ?
C2AA C28 C4 113(2) . . ?
F12 C3 F11 106.9 . . ?
F12 C3 C10 106.9 . . ?
F11 C3 C10 106.9 . . ?
F12 C3 F17 112.4(14) . . ?
F11 C3 F17 108.6(13) . . ?
C10 C3 F17 114.8(15) . . ?
C3 C10 O017 114.0(18) . . ?
C3 C10 C2AA 121.8(17) . . ?
O017 C10 C2AA 122.5(16) . . ?
F15 C4 F14 112(3) . . ?
F15 C4 F13 109(2) . . ?
F14 C4 F13 114(3) . . ?
F15 C4 C28 103(2) . . ?
F14 C4 C28 111(3) . . ?
F13 C4 C28 107(2) . . ?
O008 C5 C6 112.7(19) . . ?
O008 C5 C3AA 134(2) . . ?
C6 C5 C3AA 111.2(19) . . ?
F0AA C6 F16 107.0 . . ?
F0AA C6 F18 107.0 . . ?
F16 C6 F18 106.9 . . ?
F0AA C6 C5 109.4(19) . . ?
F16 C6 C5 108.9(17) . . ?
F18 C6 C5 117.3(15) . . ?
F1A C8 F1C 107.0 . . ?
F1A C8 F1B 107.0 . . ?
F1C C8 F1B 106.9 . . ?
F1A C8 C4AA 107.7(19) . . ?
F1C C8 C4AA 113.8(17) . . ?
F1B C8 C4AA 114.0(15) . . ?
C4AA C3AA C5 116(2) . . ?
O00H C4AA C3AA 125(2) . . ?
O00H C4AA C8 122(2) . . ?
C3AA C4AA C8 107(2) . . ?
O00R C11 C21 131(3) . . ?
O00R C11 C2 115(2) . . ?
C21 C11 C2 113.5(17) . . ?
C11 C21 C5AA 117(3) . . ?
F2 C2 F4 106.9 . . ?
F2 C2 F3 107.0 . . ?
F4 C2 F3 107.0 . . ?
F2 C2 C11 105.6(18) . . ?
F4 C2 C11 116.7(14) . . ?
F3 C2 C11 113(2) . . ?
F9 C1 F6 107.0 . . ?
F9 C1 F7 106.9 . . ?
F6 C1 F7 107.0 . . ?
F9 C1 C5AA 137.2(17) . . ?
F6 C1 C5AA 104.2(16) . . ?
F7 C1 C5AA 90.8(15) . . ?
O00D C5AA C21 129(3) . . ?
O00D C5AA C1 100.7(19) . . ?
C21 C5AA C1 126(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd01 O00C 2.310(5) . ?
Gd01 O00M 2.335(5) . ?
Gd01 O00L 2.377(5) . ?
Gd01 O00I 2.380(5) . ?
Gd01 O00G 2.387(5) . ?
Gd01 O007 2.389(5) . ?
Gd01 O00J 2.390(4) . ?
Gd01 O00B 2.399(5) . ?
Gd02 O00F 2.303(6) . ?
Gd02 O00T 2.305(7) . ?
Gd02 O017 2.369(8) . ?
Gd02 O00D 2.381(7) . ?
Gd02 O00R 2.385(6) . ?
Gd02 O009 2.389(5) . ?
Gd02 O008 2.405(5) . ?
Gd02 O00H 2.406(6) . ?
P003 O00C 1.514(5) . ?
P003 C01E 1.787(6) . ?
P003 C013 1.827(6) . ?
P003 C00N 1.838(6) . ?
P004 O00M 1.494(5) . ?
P004 C01B 1.788(8) . ?
P004 C01Q 1.834(7) . ?
P004 C018 1.835(6) . ?
P005 O00F 1.471(6) . ?
P005 C02O 1.784(10) . ?
P005 C032 1.815(13) . ?
P005 C02J 1.845(9) . ?
P006 O00T 1.450(7) . ?
P006 C03F 1.67(2) . ?
P006 C02G 1.854(9) . ?
P006 C6AA 1.97(2) . ?
O007 C01A 1.246(9) . ?
O008 C01N 1.241(12) . ?
O008 C5 1.25(2) . ?
O009 C28 1.07(2) . ?
O009 C02H 1.237(14) . ?
N00A C00N 1.325(8) . ?
N00A C00E 1.340(8) . ?
O00B C025 1.240(8) . ?
O00D C037 1.240(18) . ?
O00D C5AA 1.30(3) . ?
C00E C01F 1.414(9) . ?
C00E C01K 1.419(9) . ?
O00G C02F 1.264(8) . ?
O00H C4AA 1.11(3) . ?
O00H C02L 1.173(18) . ?
O00I C01G 1.252(11) . ?
O00J C01T 1.264(8) . ?
F00K C02E 1.303(13) . ?
O00L C01L 1.248(9) . ?
C00N C018 1.432(8) . ?
F00O C01S 1.327(11) . ?
F00P C01X 1.345(12) . ?
F00Q C01H 1.28(2) . ?
O00R C02K 1.25(2) . ?
O00R C11 1.257(13) . ?
F00S C01D 1.289(14) . ?
F00U C02C 1.204(14) . ?
F00V C01D 1.323(11) . ?
C00W C01C 1.355(12) . ?
C00W C00X 1.393(14) . ?
C00X C01F 1.376(10) . ?
F00Y C02C 1.343(12) . ?
F00Z C01X 1.317(12) . ?
N010 C018 1.317(8) . ?
N010 C01K 1.357(9) . ?
F011 C02E 1.272(14) . ?
N012 C02J 1.314(10) . ?
N012 C031 1.352(12) . ?
C013 C035 1.522(11) . ?
C013 C01U 1.523(13) . ?
C013 C02B 1.563(11) . ?
F014 C016 1.311(13) . ?
F015 C01D 1.287(11) . ?
C016 F01J 1.295(16) . ?
C016 F022 1.331(12) . ?
C016 C01L 1.536(13) . ?
O017 C02Y 1.279(16) . ?
O017 C10 1.34(2) . ?
F019 C01S 1.249(15) . ?
C01A C024 1.401(12) . ?
C01A C01S 1.522(11) . ?
C01C C01K 1.420(9) . ?
C01D C025 1.543(11) . ?
C01G C01Z 1.396(14) . ?
C01G C02E 1.570(12) . ?
C01H F030 1.276(17) . ?
C01H F01W 1.293(18) . ?
C01H C01N 1.547(18) . ?
F01I C01X 1.271(11) . ?
C01L C01Z 1.387(12) . ?
F01M C01S 1.347(15) . ?
C01N C02A 1.388(17) . ?
F01O C02E 1.323(14) . ?
F01P C039 1.29(2) . ?
C01Q C02P 1.515(11) . ?
C01Q C02D 1.518(13) . ?
C01Q C027 1.558(10) . ?
C01R C029 1.287(17) . ?
C01R C031 1.430(14) . ?
C01T C024 1.332(12) . ?
C01T C01X 1.543(9) . ?
N01V C02G 1.335(11) . ?
N01V C023 1.375(14) . ?
F01Y C20 1.41(3) . ?
F01Y F02R 1.77(2) . ?
F020 C039 1.52(4) . ?
F020 F02T 1.74(4) . ?
C023 C7 1.419(16) . ?
C023 C031 1.420(18) . ?
C025 C02I 1.389(12) . ?
F026 C02C 1.42(2) . ?
C028 F02M 1.297(19) . ?
C028 F02W 1.30(2) . ?
C028 F02Z 1.38(2) . ?
C028 C02K 1.51(2) . ?
C029 C03D 1.45(2) . ?
C02A C02H 1.41(2) . ?
C02C C02F 1.521(13) . ?
C02F C02I 1.375(12) . ?
C02G C02J 1.423(14) . ?
C02H C039 1.50(2) . ?
C02K C02U 1.41(3) . ?
C02L C02X 1.40(2) . ?
C02L C02S 1.51(2) . ?
C02N C02O 1.553(19) . ?
C02O C033 1.43(2) . ?
C02O C034 1.65(3) . ?
F02Q C02S 1.40(4) . ?
F02R C20 1.28(3) . ?
C02S F036 1.14(3) . ?
C02S F19 1.41(4) . ?
F02T C039 1.10(3) . ?
C02U C02Y 1.38(2) . ?
F02V C20 1.16(3) . ?
C02X C037 1.43(2) . ?
C02Y C1AA 1.50(2) . ?
C037 C20 1.49(3) . ?
C03D C7 1.42(2) . ?
C6AA C23 1.50(2) . ?
C6AA C22 1.555(19) . ?
C6AA C0AA 1.61(2) . ?
F1 C1AA 1.28(2) . ?
F5 C1AA 1.364(16) . ?
F8 C1AA 1.378(18) . ?
F17 C3 1.470(16) . ?
C2AA C28 1.51(4) . ?
C2AA C10 1.60(4) . ?
C28 C4 1.63(4) . ?
C3 F12 1.3381 . ?
C3 F11 1.3391 . ?
C3 C10 1.3393 . ?
C4 F15 1.26(2) . ?
C4 F14 1.28(2) . ?
C4 F13 1.29(3) . ?
C5 C6 1.44(2) . ?
C5 C3AA 1.52(4) . ?
C6 F0AA 1.3387 . ?
C6 F16 1.3387 . ?
C6 F18 1.3396 . ?
C8 F1A 1.3368 . ?
C8 F1C 1.3381 . ?
C8 F1B 1.3383 . ?
C8 C4AA 1.54(3) . ?
C3AA C4AA 1.51(4) . ?
C11 C21 1.404(14) . ?
C11 C2 1.58(3) . ?
C21 C5AA 1.44(4) . ?
C2 F2 1.3384 . ?
C2 F4 1.3386 . ?
C2 F3 1.3387 . ?
C1 F9 1.3380 . ?
C1 F6 1.3381 . ?
C1 F7 1.3396 . ?
C1 C5AA 1.93(3) . ?
