#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028844.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_7028844
loop_
_publ_author_name
'Hu, Peng'
'Wang, Xiufeng'
'Ma, Yue'
'Wang, Qinglun'
'Li, Licun'
'Liao, Daizheng'
_publ_section_title
;
 A new family of Ln-radical chains (Ln = Nd, Sm, Gd, Tb and Dy):
 synthesis, structure, and magnetic properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2234
_journal_page_last               2243
_journal_paper_doi               10.1039/c3dt52959b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C58 H42 Br2 F36 Gd2 N4 O18'
_chemical_formula_weight         2241.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.083(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.822(7)
_cell_length_b                   19.451(10)
_cell_length_c                   34.170(19)
_cell_measurement_reflns_used    18285
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     7779(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            51532
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Darkgreen
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         13335
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+230.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                11529
_reflns_number_total             13335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52959b.txt
_cod_data_source_block           Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7780(7)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7028844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.17647(5) 0.72451(3) 0.555543(18) 0.01658(18) Uani 1 1 d .
Gd2 Gd 0.21451(5) 0.74885(3) 0.804008(18) 0.01782(18) Uani 1 1 d .
Br1 Br 0.58435(12) 0.69664(8) 0.65885(5) 0.0370(4) Uani 1 1 d .
O4 O -0.0013(8) 0.7778(5) 0.5376(3) 0.024(2) Uani 1 1 d .
F1 F 0.3287(8) 0.4624(4) 0.6211(3) 0.044(2) Uani 1 1 d .
O8 O 0.0435(8) 0.6313(4) 0.5495(3) 0.0211(19) Uani 1 1 d .
F25 F 0.2488(8) 0.5890(5) 0.6860(2) 0.038(2) Uani 1 1 d .
O5 O 0.1995(8) 0.8063(5) 0.5054(3) 0.028(2) Uani 1 1 d .
F4 F -0.1475(8) 0.5668(5) 0.5685(3) 0.052(3) Uani 1 1 d .
N2 N 0.0894(9) 0.7748(6) 0.7083(3) 0.018(2) Uani 1 1 d .
O13 O 0.3034(8) 0.6500(5) 0.8397(3) 0.026(2) Uani 1 1 d .
O15 O 0.2426(8) 0.6690(5) 0.7535(3) 0.026(2) Uani 1 1 d .
O6 O 0.1858(8) 0.8308(5) 0.5898(3) 0.025(2) Uani 1 1 d .
O14 O 0.0724(8) 0.6636(4) 0.8067(3) 0.022(2) Uani 1 1 d .
O16 O 0.4137(7) 0.7499(4) 0.7985(3) 0.0185(18) Uani 1 1 d .
O17 O 0.2706(8) 0.8652(4) 0.8034(3) 0.0216(19) Uani 1 1 d .
F5 F -0.1009(8) 0.5170(6) 0.5182(3) 0.051(3) Uani 1 1 d .
O1 O 0.1375(8) 0.7024(5) 0.6210(3) 0.023(2) Uani 1 1 d .
O9 O 0.2807(8) 0.6257(5) 0.5809(3) 0.025(2) Uani 1 1 d .
N1 N 0.0985(9) 0.7271(6) 0.6507(3) 0.020(2) Uani 1 1 d .
O18 O 0.0561(8) 0.8165(4) 0.8190(3) 0.0210(19) Uani 1 1 d U
F19 F 0.4226(9) 0.5722(5) 0.8980(3) 0.047(2) Uani 1 1 d .
O10 O 0.2433(8) 0.7692(5) 0.8720(3) 0.030(2) Uani 1 1 d .
N3 N 0.2685(10) 0.7941(6) 0.9074(3) 0.026(3) Uani 1 1 d .
O12 O -0.2627(10) 0.7103(5) 0.9220(3) 0.038(3) Uani 1 1 d .
F6 F -0.0613(8) 0.4710(5) 0.5757(4) 0.057(3) Uani 1 1 d .
F10 F 0.2483(9) 0.8714(5) 0.4391(3) 0.046(2) Uani 1 1 d .
F22 F -0.0336(8) 0.4957(5) 0.7996(3) 0.048(2) Uani 1 1 d .
C4 C 0.2525(12) 0.5638(7) 0.5859(4) 0.022(3) Uani 1 1 d .
F26 F 0.2238(10) 0.5306(4) 0.7379(3) 0.048(3) Uani 1 1 d .
C56 C 0.3899(11) 0.8111(7) 0.9244(4) 0.022(3) Uani 1 1 d .
C53 C 0.3641(11) 0.8585(7) 0.9594(4) 0.021(3) Uani 1 1 d .
C52 C 0.1953(10) 0.7992(6) 0.9343(4) 0.014(2) Uani 1 1 d .
C1 C -0.0647(11) 0.5308(7) 0.5559(5) 0.028(3) Uani 1 1 d .
C58 C 0.4519(13) 0.8480(8) 0.8937(4) 0.031(3) Uani 1 1 d .
H58A H 0.4622 0.8161 0.8723 0.046 Uiso 1 1 calc R
H58B H 0.5268 0.8640 0.9064 0.046 Uiso 1 1 calc R
H58C H 0.4063 0.8875 0.8829 0.046 Uiso 1 1 calc R
O3 O 0.6235(8) 0.8337(5) 0.6980(3) 0.025(2) Uani 1 1 d .
C16 C 0.3591(11) 0.7367(7) 0.6704(4) 0.025(3) Uani 1 1 d .
H16 H 0.3350 0.6951 0.6573 0.030 Uiso 1 1 calc R
C12 C 0.2635(13) 0.8770(8) 0.5973(4) 0.030(3) Uani 1 1 d .
O2 O 0.1193(8) 0.7970(5) 0.7434(3) 0.0211(19) Uani 1 1 d .
F13 F 0.2991(9) 0.9857(5) 0.6305(3) 0.051(3) Uani 1 1 d .
C18 C 0.1585(11) 0.7595(6) 0.6814(4) 0.019(3) Uani 1 1 d .
C28 C 0.4760(11) 0.7566(6) 0.6757(4) 0.019(3) Uani 1 1 d .
F24 F -0.0825(12) 0.5805(6) 0.7634(3) 0.081(5) Uani 1 1 d .
F23 F -0.1189(9) 0.5794(6) 0.8230(4) 0.066(3) Uani 1 1 d .
F2 F 0.4015(10) 0.4938(6) 0.5703(4) 0.072(4) Uani 1 1 d .
F27 F 0.3872(10) 0.5308(5) 0.7176(3) 0.059(3) Uani 1 1 d .
C25 C 0.3140(11) 0.8394(6) 0.7047(4) 0.021(3) Uani 1 1 d .
H25 H 0.2592 0.8678 0.7146 0.025 Uiso 1 1 calc R
C2 C 0.0504(11) 0.5701(6) 0.5621(4) 0.016(3) Uani 1 1 d U
C22 C -0.0341(9) 0.7664(6) 0.6910(3) 0.013(2) Uani 1 1 d .
C47 C -0.1550(12) 0.7304(8) 0.9230(4) 0.030(3) Uani 1 1 d .
C35 C 0.3661(15) 0.5431(8) 0.8655(5) 0.041(4) Uani 1 1 d .
C27 C 0.5159(12) 0.8186(7) 0.6952(4) 0.027(3) Uani 1 1 d .
C7 C 0.1454(14) 0.8579(7) 0.4928(4) 0.030(3) Uani 1 1 d .
F14 F 0.1479(10) 0.9312(5) 0.6410(3) 0.055(3) Uani 1 1 d .
C36 C 0.2738(13) 0.5896(7) 0.8451(4) 0.025(3) Uani 1 1 d .
C37 C 0.1621(15) 0.5604(8) 0.8328(4) 0.036(4) Uani 1 1 d .
H37 H 0.1495 0.5132 0.8377 0.043 Uiso 1 1 calc R
C54 C 0.3421(13) 0.9335(7) 0.9481(5) 0.035(4) Uani 1 1 d .
H54A H 0.4122 0.9541 0.9411 0.052 Uiso 1 1 calc R
H54B H 0.3184 0.9584 0.9705 0.052 Uiso 1 1 calc R
H54C H 0.2815 0.9363 0.9254 0.052 Uiso 1 1 calc R
C11 C 0.2159(14) 0.9439(7) 0.6144(4) 0.032(3) Uani 1 1 d .
C23 C -0.0779(13) 0.8378(8) 0.6754(4) 0.030(3) Uani 1 1 d .
H23A H -0.0839 0.8684 0.6978 0.046 Uiso 1 1 calc R
H23B H -0.1532 0.8327 0.6596 0.046 Uiso 1 1 calc R
H23C H -0.0242 0.8574 0.6591 0.046 Uiso 1 1 calc R
C30 C -0.0812(12) 0.8985(7) 0.8307(4) 0.027(3) Uani 1 1 d .
C50 C -0.0050(11) 0.8133(7) 0.9489(4) 0.024(3) Uani 1 1 d .
H50 H 0.0177 0.8517 0.9654 0.029 Uiso 1 1 calc R
F11 F 0.1383(11) 0.9556(5) 0.4489(3) 0.061(3) Uani 1 1 d .
C9 C -0.0312(11) 0.8338(7) 0.5214(4) 0.024(3) Uani 1 1 d .
C41 C 0.4749(12) 0.7051(8) 0.7855(4) 0.033(4) Uani 1 1 d .
C21 C -0.0240(13) 0.6382(8) 0.6716(5) 0.035(4) Uani 1 1 d .
H21A H -0.0028 0.6085 0.6506 0.052 Uiso 1 1 calc R
H21B H -0.1000 0.6253 0.6774 0.052 Uiso 1 1 calc R
H21C H 0.0318 0.6328 0.6955 0.052 Uiso 1 1 calc R
C45 C 0.0407(12) 0.7196(7) 0.9050(4) 0.029(3) Uani 1 1 d .
H45 H 0.0944 0.6959 0.8916 0.034 Uiso 1 1 calc R
C5 C 0.3553(14) 0.5169(8) 0.6023(5) 0.037(4) Uani 1 1 d .
C20 C -0.1080(11) 0.7240(8) 0.6192(4) 0.027(3) Uani 1 1 d .
H20A H -0.1061 0.7722 0.6110 0.041 Uiso 1 1 calc R
H20B H -0.1857 0.7119 0.6236 0.041 Uiso 1 1 calc R
H20C H -0.0845 0.6945 0.5986 0.041 Uiso 1 1 calc R
C48 C -0.2936(13) 0.6408(8) 0.9063(5) 0.035(4) Uani 1 1 d U
H48A H -0.2935 0.6404 0.8776 0.053 Uiso 1 1 calc R
H48B H -0.3699 0.6286 0.9121 0.053 Uiso 1 1 calc R
H48C H -0.2378 0.6073 0.9187 0.053 Uiso 1 1 calc R
C43 C 0.3296(13) 0.6342(7) 0.7478(4) 0.027(3) Uani 1 1 d .
C31 C 0.0398(11) 0.8790(7) 0.8209(4) 0.024(3) Uani 1 1 d .
F28 F 0.6663(9) 0.6619(7) 0.7983(4) 0.075(4) Uani 1 1 d .
C19 C -0.0256(11) 0.7138(7) 0.6579(4) 0.022(3) Uani 1 1 d .
C51 C 0.0747(11) 0.7779(6) 0.9284(4) 0.018(3) Uani 1 1 d .
C32 C 0.1149(13) 0.9340(7) 0.8160(4) 0.028(3) Uani 1 1 d .
H32 H 0.0902 0.9800 0.8187 0.034 Uiso 1 1 calc R
C39 C -0.0395(13) 0.5645(8) 0.7996(4) 0.029(3) Uani 1 1 d .
C3 C 0.1466(13) 0.5339(7) 0.5796(4) 0.030(3) Uani 1 1 d .
H3 H 0.1383 0.4875 0.5874 0.036 Uiso 1 1 calc R
C46 C -0.0741(12) 0.6968(7) 0.9015(4) 0.025(3) Uani 1 1 d .
H46 H -0.0981 0.6589 0.8848 0.030 Uiso 1 1 calc R
C6 C 0.2047(14) 0.9063(7) 0.4677(5) 0.034(4) Uani 1 1 d .
C38 C 0.0725(12) 0.5998(6) 0.8138(4) 0.020(3) Uani 1 1 d .
F15 F 0.1541(9) 0.9789(5) 0.5849(3) 0.055(3) Uani 1 1 d .
C8 C 0.0333(12) 0.8772(7) 0.4995(4) 0.027(3) Uani 1 1 d .
H8 H 0.0016 0.9195 0.4893 0.032 Uiso 1 1 calc R
C42 C 0.4427(13) 0.6462(7) 0.7618(4) 0.029(3) Uani 1 1 d .
H42 H 0.4996 0.6151 0.7556 0.035 Uiso 1 1 calc R
C24 C -0.1062(12) 0.7408(8) 0.7227(4) 0.027(3) Uani 1 1 d .
H24A H -0.0916 0.6918 0.7277 0.041 Uiso 1 1 calc R
H24B H -0.1875 0.7478 0.7131 0.041 Uiso 1 1 calc R
H24C H -0.0851 0.7668 0.7472 0.041 Uiso 1 1 calc R
C26 C 0.4331(12) 0.8586(7) 0.7103(4) 0.028(3) Uani 1 1 d .
H26 H 0.4561 0.8993 0.7247 0.034 Uiso 1 1 calc R
C44 C 0.2976(14) 0.5713(8) 0.7212(5) 0.035(4) Uani 1 1 d .
C40 C 0.6039(13) 0.7203(9) 0.7976(4) 0.037(4) Uani 1 1 d .
C13 C 0.3787(13) 0.8736(7) 0.5923(5) 0.032(3) Uani 1 1 d .
H13 H 0.4283 0.9107 0.6009 0.038 Uiso 1 1 calc R
O7 O 0.3710(8) 0.7583(5) 0.5667(3) 0.024(2) Uani 1 1 d .
C29 C 0.6663(14) 0.8936(8) 0.7208(5) 0.037(4) Uani 1 1 d U
H29A H 0.6337 0.9354 0.7077 0.056 Uiso 1 1 calc R
H29B H 0.7498 0.8952 0.7227 0.056 Uiso 1 1 calc R
H29C H 0.6444 0.8907 0.7474 0.056 Uiso 1 1 calc R
C55 C 0.4507(13) 0.8531(8) 0.9975(4) 0.031(3) Uani 1 1 d .
H55A H 0.4511 0.8060 1.0077 0.047 Uiso 1 1 calc R
H55B H 0.4288 0.8849 1.0174 0.047 Uiso 1 1 calc R
H55C H 0.5272 0.8649 0.9917 0.047 Uiso 1 1 calc R
F3 F 0.4347(9) 0.5507(5) 0.6246(4) 0.080(5) Uani 1 1 d .
C57 C 0.4478(13) 0.7448(7) 0.9367(5) 0.033(3) Uani 1 1 d .
H57A H 0.4018 0.7192 0.9535 0.049 Uiso 1 1 calc R
H57B H 0.5234 0.7542 0.9515 0.049 Uiso 1 1 calc R
H57C H 0.4563 0.7174 0.9132 0.049 Uiso 1 1 calc R
C17 C 0.2808(10) 0.7801(6) 0.6850(4) 0.017(3) Uani 1 1 d .
C15 C 0.5478(14) 0.8213(8) 0.5676(6) 0.041(4) Uani 1 1 d .
F29 F 0.6414(10) 0.7611(9) 0.7726(4) 0.095(6) Uani 1 1 d .
O11 O 0.2104(8) 0.8404(5) 0.9987(2) 0.0215(19) Uani 1 1 d U
F31 F -0.0978(8) 0.9651(5) 0.8348(3) 0.048(3) Uani 1 1 d .
F32 F -0.1606(8) 0.8791(6) 0.7996(3) 0.052(3) Uani 1 1 d .
F7 F -0.1475(10) 0.8849(6) 0.5646(3) 0.055(3) Uani 1 1 d .
F30 F 0.6292(9) 0.7447(7) 0.8325(4) 0.070(4) Uani 1 1 d .
F33 F -0.1052(9) 0.8675(6) 0.8628(3) 0.054(3) Uani 1 1 d .
F8 F -0.1914(9) 0.9087(6) 0.5029(3) 0.057(3) Uani 1 1 d .
F34 F 0.4048(9) 0.9753(5) 0.8183(4) 0.060(3) Uani 1 1 d .
F9 F -0.2253(9) 0.8095(6) 0.5245(5) 0.075(4) Uani 1 1 d .
N4 N 0.2507(9) 0.8294(5) 0.9663(3) 0.018(2) Uani 1 1 d .
F12 F 0.2909(12) 0.9375(7) 0.4891(4) 0.077(4) Uani 1 1 d .
F35 F 0.3109(10) 0.9892(6) 0.7617(3) 0.057(3) Uani 1 1 d .
F36 F 0.2593(10) 1.0436(5) 0.8107(4) 0.066(4) Uani 1 1 d .
C10 C -0.1512(13) 0.8592(8) 0.5281(5) 0.037(4) Uani 1 1 d U
C34 C 0.3001(13) 0.9840(7) 0.8012(5) 0.037(4) Uani 1 1 d .
Br2 Br -0.22548(12) 0.83947(8) 0.96909(5) 0.0353(4) Uani 1 1 d .
F17 F 0.5887(8) 0.7600(5) 0.5621(3) 0.048(3) Uani 1 1 d .
C49 C -0.1170(11) 0.7896(7) 0.9439(4) 0.027(3) Uani 1 1 d .
C33 C 0.2224(12) 0.9217(6) 0.8075(4) 0.022(3) Uani 1 1 d .
C14 C 0.4211(12) 0.8167(7) 0.5750(4) 0.027(3) Uani 1 1 d .
F18 F 0.5491(10) 0.8553(8) 0.5346(5) 0.093(5) Uani 1 1 d .
F16 F 0.6142(9) 0.8501(6) 0.5973(4) 0.076(4) Uani 1 1 d .
F20 F 0.4461(11) 0.5317(7) 0.8420(3) 0.074(4) Uani 1 1 d .
F21 F 0.3313(12) 0.4830(6) 0.8761(5) 0.099(6) Uani 1 1 d .
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'
Br Br -0.2901 2.4595 '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'
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_3
O4 Gd1 O7 137.1(3) .
O4 Gd1 O6 73.8(3) .
O7 Gd1 O6 72.6(3) .
O4 Gd1 O9 148.3(3) .
O7 Gd1 O9 74.0(3) .
O6 Gd1 O9 122.6(3) .
O4 Gd1 O5 72.9(3) .
O7 Gd1 O5 74.0(3) .
O6 Gd1 O5 76.8(3) .
O9 Gd1 O5 134.1(3) .
O4 Gd1 O1 92.3(3) .
O7 Gd1 O1 102.1(3) .
O6 Gd1 O1 72.3(3) .
O9 Gd1 O1 70.8(3) .
O5 Gd1 O1 148.4(3) .
O4 Gd1 O8 76.0(3) .
O7 Gd1 O8 146.7(3) .
O6 Gd1 O8 133.5(3) .
O9 Gd1 O8 73.7(3) .
O5 Gd1 O8 125.8(3) .
O1 Gd1 O8 74.5(3) .
O4 Gd1 O11 105.5(3) 4_575
O7 Gd1 O11 90.5(3) 4_575
O6 Gd1 O11 149.1(3) 4_575
O9 Gd1 O11 74.5(3) 4_575
O5 Gd1 O11 73.7(3) 4_575
O1 Gd1 O11 137.8(3) 4_575
O8 Gd1 O11 73.3(3) 4_575
O10 Gd2 O17 81.1(3) .
O10 Gd2 O14 94.8(3) .
O17 Gd2 O14 150.8(3) .
O10 Gd2 O15 144.8(4) .
O17 Gd2 O15 123.5(3) .
O14 Gd2 O15 75.2(3) .
O10 Gd2 O16 94.0(3) .
O17 Gd2 O16 73.1(3) .
O14 Gd2 O16 136.1(3) .
O15 Gd2 O16 73.1(3) .
O10 Gd2 O18 72.8(3) .
O17 Gd2 O18 72.8(3) .
O14 Gd2 O18 78.3(3) .
O15 Gd2 O18 134.8(3) .
O16 Gd2 O18 145.0(3) .
O10 Gd2 O2 141.0(3) .
O17 Gd2 O2 73.5(3) .
O14 Gd2 O2 93.3(3) .
O15 Gd2 O2 74.1(3) .
O16 Gd2 O2 106.1(3) .
O18 Gd2 O2 71.6(3) .
O10 Gd2 O13 69.1(4) .
O17 Gd2 O13 131.3(3) .
O14 Gd2 O13 71.7(3) .
O15 Gd2 O13 75.8(3) .
O16 Gd2 O13 71.6(3) .
O18 Gd2 O13 128.3(3) .
O2 Gd2 O13 148.9(3) .
C9 O4 Gd1 133.5(9) .
C2 O8 Gd1 132.4(8) .
C7 O5 Gd1 133.4(9) .
O2 N2 C18 127.0(10) .
O2 N2 C22 122.1(10) .
C18 N2 C22 110.9(10) .
C36 O13 Gd2 135.1(9) .
C43 O15 Gd2 131.2(9) .
C12 O6 Gd1 133.7(9) .
C38 O14 Gd2 135.4(9) .
C41 O16 Gd2 130.3(9) .
C33 O17 Gd2 135.0(9) .
N1 O1 Gd1 145.3(8) .
C4 O9 Gd1 133.1(9) .
O1 N1 C18 126.4(11) .
O1 N1 C19 121.7(10) .
C18 N1 C19 111.5(10) .
C31 O18 Gd2 133.1(9) .
N3 O10 Gd2 166.7(9) .
O10 N3 C52 125.1(11) .
O10 N3 C56 121.5(10) .
C52 N3 C56 112.9(10) .
C47 O12 C48 117.7(12) .
O9 C4 C3 129.4(13) .
O9 C4 C5 113.4(12) .
C3 C4 C5 117.2(12) .
C57 C56 N3 107.0(11) .
C57 C56 C58 110.6(12) .
N3 C56 C58 111.0(11) .
C57 C56 C53 115.0(12) .
N3 C56 C53 98.4(10) .
C58 C56 C53 113.9(11) .
N4 C53 C54 106.0(10) .
N4 C53 C55 109.9(11) .
C54 C53 C55 110.4(12) .
N4 C53 C56 99.9(10) .
C54 C53 C56 114.5(12) .
C55 C53 C56 115.2(11) .
N4 C52 N3 107.6(11) .
N4 C52 C51 126.3(11) .
N3 C52 C51 126.0(11) .
F4 C1 F5 105.6(12) .
F4 C1 F6 105.4(12) .
F5 C1 F6 107.3(12) .
F4 C1 C2 111.7(11) .
F5 C1 C2 112.9(12) .
F6 C1 C2 113.3(12) .
C27 O3 C29 119.1(11) .
C17 C16 C28 118.2(13) .
O6 C12 C13 128.6(14) .
O6 C12 C11 111.8(12) .
C13 C12 C11 119.6(13) .
N2 O2 Gd2 135.4(8) .
N1 C18 N2 109.4(11) .
N1 C18 C17 126.4(12) .
N2 C18 C17 124.1(11) .
C16 C28 C27 122.7(12) .
C16 C28 Br1 119.0(10) .
C27 C28 Br1 118.2(10) .
C17 C25 C26 119.5(12) .
O8 C2 C3 129.0(12) .
O8 C2 C1 113.9(11) .
C3 C2 C1 117.1(11) .
N2 C22 C19 101.6(9) .
N2 C22 C23 107.2(10) .
C19 C22 C23 113.4(11) .
N2 C22 C24 111.0(10) .
C19 C22 C24 113.5(10) .
C23 C22 C24 109.7(10) .
O12 C47 C49 119.7(13) .
O12 C47 C46 123.7(14) .
C49 C47 C46 116.5(12) .
F21 C35 F19 106.9(15) .
F21 C35 F20 107.1(16) .
F19 C35 F20 104.8(14) .
F21 C35 C36 115.4(14) .
F19 C35 C36 111.9(13) .
F20 C35 C36 110.2(14) .
O3 C27 C26 125.1(13) .
O3 C27 C28 118.9(12) .
C26 C27 C28 116.0(12) .
O5 C7 C8 127.4(13) .
O5 C7 C6 116.4(14) .
C8 C7 C6 116.2(13) .
O13 C36 C37 126.2(13) .
O13 C36 C35 115.7(13) .
C37 C36 C35 118.1(13) .
C38 C37 C36 121.7(13) .
F14 C11 F13 108.5(13) .
F14 C11 F15 107.0(14) .
F13 C11 F15 106.9(12) .
F14 C11 C12 112.9(12) .
F13 C11 C12 112.2(13) .
F15 C11 C12 109.0(12) .
F33 C30 F31 108.1(12) .
F33 C30 F32 108.3(13) .
F31 C30 F32 104.9(11) .
F33 C30 C31 112.3(11) .
F31 C30 C31 114.6(12) .
F32 C30 C31 108.3(11) .
C49 C50 C51 117.5(13) .
O4 C9 C8 127.7(12) .
O4 C9 C10 114.9(12) .
C8 C9 C10 117.3(12) .
O16 C41 C42 129.8(14) .
O16 C41 C40 111.6(14) .
C42 C41 C40 118.6(13) .
C51 C45 C46 119.4(13) .
F1 C5 F3 109.1(14) .
F1 C5 F2 106.1(12) .
F3 C5 F2 107.4(15) .
F1 C5 C4 115.1(13) .
F3 C5 C4 112.2(12) .
F2 C5 C4 106.4(12) .
O15 C43 C42 128.7(13) .
O15 C43 C44 112.2(13) .
C42 C43 C44 119.1(12) .
O18 C31 C32 129.3(13) .
O18 C31 C30 113.9(12) .
C32 C31 C30 116.8(12) .
C22 C19 C20 116.5(11) .
C22 C19 C21 114.2(11) .
C20 C19 C21 111.3(12) .
C22 C19 N1 99.6(9) .
C20 C19 N1 110.0(10) .
C21 C19 N1 103.7(11) .
C45 C51 C50 120.7(12) .
C45 C51 C52 119.7(12) .
C50 C51 C52 119.4(11) .
C33 C32 C31 120.8(12) .
F24 C39 F22 104.6(12) .
F24 C39 F23 107.4(14) .
F22 C39 F23 104.9(12) .
F24 C39 C38 113.8(12) .
F22 C39 C38 114.2(12) .
F23 C39 C38 111.3(12) .
C4 C3 C2 121.6(12) .
C45 C46 C47 120.7(13) .
F12 C6 F11 107.0(13) .
F12 C6 F10 106.8(14) .
F11 C6 F10 105.6(13) .
F12 C6 C7 110.8(13) .
F11 C6 C7 115.5(14) .
F10 C6 C7 110.6(12) .
O14 C38 C37 127.6(13) .
O14 C38 C39 114.0(12) .
C37 C38 C39 118.4(12) .
C9 C8 C7 120.4(12) .
C43 C42 C41 120.3(13) .
C27 C26 C25 121.7(12) .
F25 C44 F27 108.8(13) .
F25 C44 F26 108.3(13) .
F27 C44 F26 105.0(13) .
F25 C44 C43 111.9(12) .
F27 C44 C43 113.0(13) .
F26 C44 C43 109.6(12) .
F30 C40 F29 109.4(17) .
F30 C40 F28 103.7(12) .
F29 C40 F28 107.1(15) .
F30 C40 C41 114.2(13) .
F29 C40 C41 111.0(12) .
F28 C40 C41 111.0(15) .
C14 C13 C12 120.6(13) .
C14 O7 Gd1 133.0(9) .
C25 C17 C16 121.8(12) .
C25 C17 C18 118.5(11) .
C16 C17 C18 119.5(12) .
F18 C15 F17 106.8(16) .
F18 C15 F16 111.7(16) .
F17 C15 F16 107.8(13) .
F18 C15 C14 107.2(12) .
F17 C15 C14 110.7(13) .
F16 C15 C14 112.4(15) .
N4 O11 Gd1 137.3(7) 4_576
O11 N4 C52 125.7(11) .
O11 N4 C53 121.4(10) .
C52 N4 C53 112.5(10) .
F9 C10 F8 107.6(14) .
F9 C10 F7 107.4(14) .
F8 C10 F7 107.1(13) .
F9 C10 C9 111.5(13) .
F8 C10 C9 112.7(13) .
F7 C10 C9 110.3(13) .
F34 C34 F36 111.3(14) .
F34 C34 F35 103.5(14) .
F36 C34 F35 105.4(13) .
F34 C34 C33 112.4(12) .
F36 C34 C33 114.2(13) .
F35 C34 C33 109.2(12) .
C50 C49 C47 124.8(13) .
C50 C49 Br2 117.7(11) .
C47 C49 Br2 117.5(10) .
O17 C33 C32 128.9(12) .
O17 C33 C34 112.4(12) .
C32 C33 C34 118.6(11) .
O7 C14 C13 127.8(13) .
O7 C14 C15 115.9(12) .
C13 C14 C15 116.1(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.346(10) .
Gd1 O7 2.371(9) .
Gd1 O6 2.371(9) .
Gd1 O9 2.380(9) .
Gd1 O5 2.383(10) .
Gd1 O1 2.387(9) .
Gd1 O8 2.389(9) .
Gd1 O11 2.398(8) 4_575
Gd2 O10 2.335(9) .
Gd2 O17 2.359(9) .
Gd2 O14 2.372(9) .
Gd2 O15 2.379(9) .
Gd2 O16 2.388(9) .
Gd2 O18 2.402(8) .
Gd2 O2 2.403(9) .
Gd2 O13 2.435(9) .
Br1 C28 1.881(13) .
O4 C9 1.249(17) .
F1 C5 1.299(18) .
O8 C2 1.265(15) .
F25 C44 1.306(18) .
O5 C7 1.233(17) .
F4 C1 1.325(17) .
N2 O2 1.277(13) .
N2 C18 1.346(17) .
N2 C22 1.505(15) .
O13 C36 1.248(16) .
O15 C43 1.269(17) .
O6 C12 1.284(18) .
O14 C38 1.265(16) .
O16 C41 1.254(17) .
O17 C33 1.254(15) .
F5 C1 1.326(17) .
O1 N1 1.266(14) .
O9 C4 1.268(16) .
N1 C18 1.339(16) .
N1 C19 1.543(16) .
O18 C31 1.234(17) .
F19 C35 1.336(19) .
O10 N3 1.298(14) .
N3 C52 1.351(16) .
N3 C56 1.507(17) .
O12 C47 1.328(18) .
O12 C48 1.483(17) .
F6 C1 1.345(18) .
F10 C6 1.350(18) .
F22 C39 1.340(17) .
C4 C3 1.37(2) .
C4 C5 1.560(19) .
F26 C44 1.361(19) .
C56 C57 1.49(2) .
C56 C58 1.540(18) .
C56 C53 1.572(17) .
C53 N4 1.505(16) .
C53 C54 1.523(19) .
C53 C55 1.54(2) .
C52 N4 1.332(16) .
C52 C51 1.470(17) .
C1 C2 1.549(17) .
O3 C27 1.296(17) .
O3 C29 1.453(17) .
C16 C17 1.396(18) .
C16 C28 1.422(19) .
C12 C13 1.40(2) .
C12 C11 1.56(2) .
F13 C11 1.333(17) .
C18 C17 1.489(17) .
C28 C27 1.426(19) .
F24 C39 1.306(18) .
F23 C39 1.347(17) .
F2 C5 1.365(19) .
F27 C44 1.340(18) .
C25 C17 1.365(18) .
C25 C26 1.443(19) .
C2 C3 1.399(19) .
C22 C19 1.539(17) .
C22 C23 1.550(18) .
C22 C24 1.550(17) .
C47 C49 1.39(2) .
C47 C46 1.44(2) .
C35 F21 1.31(2) .
C35 F20 1.34(2) .
C35 C36 1.51(2) .
C27 C26 1.40(2) .
C7 C8 1.43(2) .
C7 C6 1.51(2) .
F14 C11 1.317(18) .
C36 C37 1.45(2) .
C37 C38 1.39(2) .
C11 F15 1.344(18) .
C30 F33 1.316(17) .
C30 F31 1.320(17) .
C30 F32 1.370(17) .
C30 C31 1.561(19) .
C50 C49 1.389(19) .
C50 C51 1.428(18) .
F11 C6 1.343(18) .
C9 C8 1.42(2) .
C9 C10 1.549(19) .
C41 C42 1.42(2) .
C41 C40 1.55(2) .
C21 C19 1.54(2) .
C45 C51 1.414(19) .
C45 C46 1.42(2) .
C5 F3 1.30(2) .
C20 C19 1.540(19) .
C43 C42 1.38(2) .
C43 C44 1.54(2) .
C31 C32 1.42(2) .
F28 C40 1.353(19) .
C32 C33 1.36(2) .
C39 C38 1.51(2) .
C6 F12 1.316(19) .
C40 F30 1.281(19) .
C40 F29 1.287(19) .
C13 C14 1.38(2) .
O7 C14 1.294(17) .
C15 F18 1.31(2) .
C15 F17 1.309(18) .
C15 F16 1.318(19) .
C15 C14 1.56(2) .
O11 N4 1.282(13) .
O11 Gd1 2.398(8) 4_576
F7 C10 1.339(19) .
F8 C10 1.334(18) .
F34 C34 1.303(19) .
F9 C10 1.30(2) .
F35 C34 1.38(2) .
F36 C34 1.314(17) .
C34 C33 1.553(19) .
Br2 C49 1.908(14) .
