#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519400.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_1519400
loop_
_publ_author_name
'Chow, Chun Y.'
'Bolvin, Hélène'
'Campbell, Victoria E.'
'Guillot, Régis'
'Kampf, Jeff W.'
'Wernsdorfer, Wolfgang'
'Gendron, Frédéric'
'Autschbach, Jochen'
'Pecoraro, Vincent L.'
'Mallah, Talal'
_publ_section_title
;
 Assessing the exchange coupling in binuclear lanthanide(iii) complexes
 and the slow relaxation of the magnetization in the antiferromagnetically
 coupled Dy2derivative
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4148
_journal_paper_doi               10.1039/C5SC01029B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C94 H93.62 Ga4 Gd2 N15 O31.31'
_chemical_formula_weight         2527.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.233(5)
_cell_length_b                   22.054(4)
_cell_length_c                   17.997(4)
_cell_measurement_temperature    85(2)
_cell_volume                     9889(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_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      85(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76042
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  Blessing, R. Acta Cryst. (1995) A51 33-38. 
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area 
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5060
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         9136
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+33.7103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                7121
_reflns_number_total             9136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01029b2.cif
_cod_data_source_block           1-Ga4Gd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1519400--1519404.cif.
;
_cod_original_cell_volume        9889(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.685080(9) 0.720746(11) 0.531580(14) 0.02827(10) Uani 1 1 d . . .
Ga1 Ga 0.55152(2) 0.71213(2) 0.56568(3) 0.02908(14) Uani 1 1 d . A .
Ga2 Ga 0.63154(2) 0.87862(2) 0.46292(3) 0.02930(14) Uani 1 1 d . . .
O1 O 0.70664(14) 0.62036(16) 0.5542(2) 0.0348(8) Uani 1 1 d . . .
O2 O 0.77380(13) 0.69771(15) 0.51870(19) 0.0306(8) Uani 1 1 d . . .
O3 O 0.63597(14) 0.95659(17) 0.4216(2) 0.0375(8) Uani 1 1 d . A .
O4 O 0.55344(14) 0.88140(16) 0.45986(19) 0.0326(8) Uani 1 1 d . A .
O5 O 0.62185(13) 0.79938(16) 0.50815(19) 0.0299(8) Uani 1 1 d . A .
O6 O 0.47932(14) 0.71923(15) 0.5193(2) 0.0362(9) Uani 1 1 d . . .
O7 O 0.62771(13) 0.71329(15) 0.62750(18) 0.0291(8) Uani 1 1 d . A .
O8 O 0.53636(13) 0.74207(17) 0.66206(19) 0.0341(8) Uani 1 1 d . . .
O9 O 0.72948(14) 0.76204(17) 0.64320(19) 0.0337(8) Uani 1 1 d . A .
O10 O 0.54254(15) 0.62647(16) 0.5923(2) 0.0377(9) Uani 1 1 d . . .
O11 O 0.59267(14) 0.67380(15) 0.49098(19) 0.0329(8) Uani 1 1 d . A .
O12 O 0.5951(3) 0.4998(2) 0.4518(3) 0.0789(16) Uani 1 1 d . . .
H12A H 0.6113 0.4711 0.4344 0.118 Uiso 1 1 calc R . .
N1 N 0.70882(17) 0.86183(19) 0.4681(2) 0.0315(9) Uani 1 1 d . . .
N2 N 0.56859(16) 0.79050(19) 0.5186(2) 0.0288(9) Uani 1 1 d . . .
N3 N 0.58301(17) 0.7562(2) 0.7100(2) 0.0327(9) Uani 1 1 d . A .
H3A H 0.5817 0.7760 0.7521 0.039 Uiso 1 1 calc R . .
N4 N 0.58979(18) 0.6117(2) 0.4991(3) 0.0367(10) Uani 1 1 d . . .
H4A H 0.6048 0.5874 0.4696 0.044 Uiso 1 1 calc R A .
N110 N 0.64089(18) 0.91779(19) 0.5727(2) 0.0329(10) Uani 1 1 d . A .
N100 N 0.61652(17) 0.8389(2) 0.3518(2) 0.0341(10) Uani 1 1 d . A .
C1 C 0.7460(2) 0.8984(2) 0.4496(3) 0.0309(11) Uani 1 1 d . . .
C2 C 0.7331(2) 0.9632(2) 0.4341(3) 0.0327(11) Uani 1 1 d . A .
C3 C 0.7769(2) 1.0015(3) 0.4302(3) 0.0424(13) Uani 1 1 d . . .
H3 H 0.8120 0.9850 0.4386 0.051 Uiso 1 1 calc R A .
C4 C 0.7704(2) 1.0625(3) 0.4147(4) 0.0470(15) Uani 1 1 d . A .
H4 H 0.8007 1.0876 0.4122 0.056 Uiso 1 1 calc R . .
C5 C 0.7196(3) 1.0866(3) 0.4029(3) 0.0455(14) Uani 1 1 d . . .
H5 H 0.7147 1.1285 0.3921 0.055 Uiso 1 1 calc R A .
C6 C 0.6757(2) 1.0503(2) 0.4064(3) 0.0387(13) Uani 1 1 d . A .
H6 H 0.6408 1.0678 0.3982 0.046 Uiso 1 1 calc R . .
C7 C 0.6809(2) 0.9881(2) 0.4219(3) 0.0342(12) Uani 1 1 d . . .
C8 C 0.53600(19) 0.8343(2) 0.4905(3) 0.0290(11) Uani 1 1 d . A .
C9 C 0.4778(2) 0.8271(2) 0.4917(3) 0.0317(11) Uani 1 1 d . . .
C10 C 0.4462(2) 0.8788(2) 0.4765(3) 0.0313(11) Uani 1 1 d . A .
H10 H 0.4629 0.9162 0.4676 0.038 Uiso 1 1 calc R . .
C11 C 0.3914(2) 0.8772(3) 0.4740(3) 0.0373(13) Uani 1 1 d . . .
H11 H 0.3706 0.9131 0.4640 0.045 Uiso 1 1 calc R A .
C12 C 0.3670(2) 0.8228(3) 0.4862(3) 0.0370(12) Uani 1 1 d . A .
H12 H 0.3292 0.8211 0.4846 0.044 Uiso 1 1 calc R . .
C13 C 0.3973(2) 0.7713(3) 0.5006(3) 0.0368(12) Uani 1 1 d . . .
H13 H 0.3798 0.7341 0.5081 0.044 Uiso 1 1 calc R A .
C14 C 0.4536(2) 0.7715(2) 0.5048(3) 0.0314(11) Uani 1 1 d . A .
C15 C 0.6290(2) 0.7399(2) 0.6919(3) 0.0306(11) Uani 1 1 d . . .
C16 C 0.6789(2) 0.7491(2) 0.7442(3) 0.0312(11) Uani 1 1 d . A .
C17 C 0.6788(2) 0.7449(3) 0.8216(3) 0.0400(13) Uani 1 1 d . . .
H17 H 0.6460 0.7373 0.8396 0.048 Uiso 1 1 calc R A .
C18 C 0.7252(2) 0.7516(3) 0.8722(3) 0.0425(13) Uani 1 1 d . A .
H18 H 0.7247 0.7485 0.9247 0.051 Uiso 1 1 calc R . .
C19 C 0.7731(2) 0.7632(3) 0.8452(3) 0.0422(13) Uani 1 1 d . . .
H19 H 0.8054 0.7685 0.8797 0.051 Uiso 1 1 calc R A .
C20 C 0.7740(2) 0.7670(2) 0.7689(3) 0.0369(12) Uani 1 1 d . A .
H20 H 0.8071 0.7752 0.7519 0.044 Uiso 1 1 calc R . .
C21 C 0.7272(2) 0.7591(2) 0.7155(3) 0.0309(11) Uani 1 1 d . . .
C22 C 0.5648(2) 0.5896(3) 0.5505(3) 0.0403(13) Uani 1 1 d . A .
C23 C 0.5608(2) 0.5242(3) 0.5625(4) 0.0459(15) Uani 1 1 d . . .
C24 C 0.5399(3) 0.5050(3) 0.6254(5) 0.068(2) Uani 1 1 d . A .
H24 H 0.5298 0.5340 0.6597 0.081 Uiso 1 1 calc R . .
C25 C 0.5338(4) 0.4439(4) 0.6380(6) 0.094(3) Uani 1 1 d . . .
H25 H 0.5195 0.4304 0.6809 0.113 Uiso 1 1 calc R A .
C26 C 0.5489(4) 0.4024(3) 0.5872(5) 0.077(2) Uani 1 1 d . A .
H26 H 0.5450 0.3603 0.5964 0.092 Uiso 1 1 calc R . .
C27 C 0.5685(3) 0.4197(3) 0.5260(5) 0.070(2) Uani 1 1 d . . .
H27 H 0.5777 0.3902 0.4917 0.084 Uiso 1 1 calc R A .
C28 C 0.5756(3) 0.4808(3) 0.5124(4) 0.0556(18) Uani 1 1 d . A .
C100 C 0.5867(2) 0.7890(3) 0.3366(3) 0.0413(14) Uani 1 1 d . . .
H100 H 0.5742 0.7680 0.3766 0.050 Uiso 1 1 calc R A .
C101 C 0.5737(2) 0.7671(3) 0.2635(3) 0.0497(16) Uani 1 1 d . A .
H101 H 0.5524 0.7316 0.2535 0.060 Uiso 1 1 calc R . .
C102 C 0.5919(3) 0.7975(4) 0.2060(3) 0.0562(19) Uani 1 1 d . . .
H102 H 0.5826 0.7838 0.1556 0.067 Uiso 1 1 calc R A .
C103 C 0.6237(3) 0.8476(3) 0.2219(3) 0.0529(16) Uani 1 1 d . A .
H103 H 0.6374 0.8687 0.1831 0.063 Uiso 1 1 calc R . .
C104 C 0.6351(2) 0.8668(3) 0.2951(3) 0.0428(14) Uani 1 1 d . . .
H104 H 0.6573 0.9014 0.3061 0.051 Uiso 1 1 calc R A .
C110 C 0.6087(2) 0.9625(2) 0.5873(3) 0.0383(12) Uani 1 1 d . . .
H110 H 0.5823 0.9769 0.5478 0.046 Uiso 1 1 calc R A .
C111 C 0.6119(3) 0.9887(3) 0.6570(3) 0.0468(15) Uani 1 1 d . A .
H111 H 0.5879 1.0201 0.6658 0.056 Uiso 1 1 calc R . .
C112 C 0.6503(3) 0.9685(3) 0.7134(4) 0.0577(18) Uani 1 1 d . . .
H112 H 0.6535 0.9862 0.7621 0.069 Uiso 1 1 calc R A .
C113 C 0.6841(3) 0.9229(3) 0.7001(4) 0.0588(18) Uani 1 1 d . A .
H113 H 0.7109 0.9083 0.7390 0.071 Uiso 1 1 calc R . .
C114 C 0.6784(3) 0.8982(3) 0.6278(3) 0.0453(14) Uani 1 1 d . . .
H114 H 0.7019 0.8667 0.6178 0.054 Uiso 1 1 calc R A .
N600 N 0.5131(2) 1.0543(3) 0.2840(4) 0.0609(17) Uani 0.50 1 d P . 1
C600 C 0.5131(2) 1.0543(3) 0.2840(4) 0.0609(17) Uani 0.50 1 d P . 2
H600 H 0.5230 1.0916 0.3087 0.073 Uiso 0.50 1 calc PR . 2
C601 C 0.5263(3) 1.0011(4) 0.3199(4) 0.066(2) Uani 1 1 d . . .
H601 H 0.5453 1.0017 0.3699 0.079 Uiso 1 1 calc R . 1
C602 C 0.5131(3) 0.9470(3) 0.2859(5) 0.066(2) Uani 1 1 d . . .
H602 H 0.5221 0.9099 0.3118 0.079 Uiso 1 1 calc R . .
O510 O 0.6773(5) 0.7018(5) 0.4000(8) 0.026(2) Uani 0.655(10) 1 d P A 1
C810 C 0.5965(7) 0.5982(7) 0.3115(9) 0.104(6) Uani 0.655(10) 1 d PDU A 1
H81A H 0.5692 0.6244 0.3282 0.157 Uiso 0.655(10) 1 calc PR A 1
H81B H 0.5816 0.5575 0.3008 0.157 Uiso 0.655(10) 1 calc PR A 1
H81C H 0.6072 0.6152 0.2658 0.157 Uiso 0.655(10) 1 calc PR A 1
O810 O 0.6365(4) 0.5952(4) 0.3622(6) 0.092(4) Uani 0.655(10) 1 d PDU A 1
H810 H 0.6555 0.5653 0.3541 0.138 Uiso 0.655(10) 1 calc PR A 1
C500 C 0.6692(9) 0.6367(9) 0.3648(11) 0.059(5) Uani 0.345(10) 1 d PDU A 2
H50A H 0.6841 0.6055 0.4009 0.088 Uiso 0.345(10) 1 calc PR A 2
H50B H 0.6849 0.6327 0.3186 0.088 Uiso 0.345(10) 1 calc PR A 2
H50C H 0.6301 0.6318 0.3530 0.088 Uiso 0.345(10) 1 calc PR A 2
O500 O 0.6801(15) 0.6894(14) 0.393(2) 0.059(5) Uani 0.345(10) 1 d PDU A 2
H500 H 0.6872 0.7203 0.3596 0.070 Uiso 0.345(10) 1 calc PR A 2
O800 O 0.55119(16) 0.81774(19) 0.8238(2) 0.0498(11) Uani 1 1 d . . .
N200 N 0.3085(4) 0.4966(4) 0.6817(6) 0.048(2) Uani 0.50 1 d PDU B 1
C200 C 0.2753(7) 0.5238(8) 0.6284(8) 0.074(4) Uani 0.50 1 d PDU B 1
H200 H 0.2664 0.5053 0.5804 0.089 Uiso 0.50 1 calc PR B 1
C201 C 0.2522(7) 0.5818(12) 0.6429(13) 0.079(6) Uani 0.50 1 d PDU B 1
H201 H 0.2301 0.6031 0.6038 0.094 Uiso 0.50 1 calc PR B 1
C202 C 0.2626(5) 0.6049(7) 0.7122(12) 0.056(4) Uani 0.50 1 d PDU B 1
H202 H 0.2475 0.6427 0.7232 0.067 Uiso 0.50 1 calc PR B 1
C203 C 0.2959(5) 0.5728(7) 0.7689(8) 0.039(3) Uani 0.50 1 d PDU B 1
H203 H 0.3026 0.5875 0.8191 0.046 Uiso 0.50 1 calc PR B 1
C204 C 0.3175(4) 0.5214(4) 0.7504(5) 0.030(2) Uani 0.50 1 d PDU B 1
H204 H 0.3411 0.5008 0.7885 0.036 Uiso 0.50 1 calc PR B 1
O830 O 0.4177(6) 0.5834(5) 0.6604(7) 0.093(4) Uani 0.50 1 d PDU C 1
H830 H 0.4489 0.5897 0.6832 0.139 Uiso 0.50 1 calc PR C 1
C830 C 0.3940(12) 0.6347(12) 0.6432(18) 0.170(12) Uani 0.50 1 d PDU C 1
H83A H 0.3643 0.6396 0.6718 0.254 Uiso 0.50 1 calc PR C 1
H83B H 0.3801 0.6356 0.5892 0.254 Uiso 0.50 1 calc PR C 1
H83C H 0.4198 0.6679 0.6556 0.254 Uiso 0.50 1 calc PR C 1
N210 N 0.3372(9) 0.5614(9) 0.6324(10) 0.148(7) Uani 0.50 1 d PDU D 2
C210 C 0.3644(10) 0.5735(9) 0.7005(13) 0.162(9) Uani 0.50 1 d PDU D 2
H210 H 0.4025 0.5715 0.7099 0.194 Uiso 0.50 1 calc PR D 2
C211 C 0.3339(12) 0.5899(10) 0.7606(13) 0.143(9) Uani 0.50 1 d PDU D 2
H211 H 0.3522 0.5987 0.8098 0.172 Uiso 0.50 1 calc PR D 2
C212 C 0.2808(12) 0.5925(12) 0.7461(11) 0.120(9) Uani 0.50 1 d PDU D 2
H212 H 0.2606 0.5999 0.7855 0.144 Uiso 0.50 1 calc PR D 2
C213 C 0.2549(11) 0.5842(13) 0.6720(12) 0.105(7) Uani 0.50 1 d PDU D 2
H213 H 0.2182 0.5951 0.6580 0.126 Uiso 0.50 1 calc PR D 2
C214 C 0.2818(10) 0.5612(11) 0.6223(10) 0.111(7) Uani 0.50 1 d PDU D 2
H214 H 0.2626 0.5438 0.5778 0.133 Uiso 0.50 1 calc PR D 2
O820 O 0.5000 0.6419(3) 0.7500 0.078(2) Uani 1 2 d S E 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'
Ga Ga 0.2307 1.6083 '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
O1 Gd1 O9 98.98(13) . .
O1 Gd1 O2 134.76(12) . 7_666
O9 Gd1 O2 81.36(12) . 7_666
O1 Gd1 O2 66.78(12) . .
O9 Gd1 O2 80.38(12) . .
O2 Gd1 O2 68.76(13) 7_666 .
O1 Gd1 O5 151.29(12) . .
O9 Gd1 O5 94.98(12) . .
O2 Gd1 O5 72.06(12) 7_666 .
O2 Gd1 O5 140.80(12) . .
O1 Gd1 O510 89.2(3) . .
O9 Gd1 O510 151.6(3) . .
O2 Gd1 O510 73.8(3) 7_666 .
O2 Gd1 O510 78.1(3) . .
O5 Gd1 O510 90.3(3) . .
O1 Gd1 O7 87.72(12) . .
O9 Gd1 O7 70.87(12) . .
O2 Gd1 O7 132.91(11) 7_666 .
O2 Gd1 O7 137.93(11) . .
O5 Gd1 O7 73.33(11) . .
O510 Gd1 O7 136.9(3) . .
O1 Gd1 O11 80.79(12) . .
O9 Gd1 O11 134.45(12) . .
O2 Gd1 O11 130.19(11) 7_666 .
O2 Gd1 O11 136.75(11) . .
O5 Gd1 O11 71.58(11) . .
O510 Gd1 O11 73.5(3) . .
O7 Gd1 O11 63.59(11) . .
O1 Gd1 O500 83.4(8) . .
O9 Gd1 O500 152.4(8) . .
O2 Gd1 O500 77.8(8) 7_666 .
O2 Gd1 O500 75.3(8) . .
O5 Gd1 O500 95.6(8) . .
O510 Gd1 O500 5.8(10) . .
O7 Gd1 O500 136.7(8) . .
O11 Gd1 O500 73.2(8) . .
O1 Gd1 Ga1 97.08(9) . .
O9 Gd1 Ga1 102.37(9) . .
O2 Gd1 Ga1 127.31(8) 7_666 .
O2 Gd1 Ga1 163.84(8) . .
O5 Gd1 Ga1 55.26(8) . .
O510 Gd1 Ga1 103.5(3) . .
O7 Gd1 Ga1 34.76(8) . .
O11 Gd1 Ga1 34.10(8) . .
O500 Gd1 Ga1 104.6(8) . .
O1 Gd1 Gd1 100.71(9) . 7_666
O9 Gd1 Gd1 78.91(9) . 7_666
O2 Gd1 Gd1 34.49(8) 7_666 7_666
O2 Gd1 Gd1 34.27(8) . 7_666
O5 Gd1 Gd1 106.54(8) . 7_666
O510 Gd1 Gd1 72.9(3) . 7_666
O7 Gd1 Gd1 149.57(8) . 7_666
O11 Gd1 Gd1 146.34(8) . 7_666
O500 Gd1 Gd1 73.6(8) . 7_666
Ga1 Gd1 Gd1 161.746(15) . 7_666
O6 Ga1 O8 93.09(16) . .
O6 Ga1 O10 92.70(15) . .
O8 Ga1 O10 93.56(16) . .
O6 Ga1 N2 89.90(16) . .
O8 Ga1 N2 99.77(16) . .
O10 Ga1 N2 166.26(16) . .
O6 Ga1 O11 107.69(15) . .
O8 Ga1 O11 158.77(14) . .
O10 Ga1 O11 81.43(15) . .
N2 Ga1 O11 84.93(15) . .
O6 Ga1 O7 171.75(15) . .
O8 Ga1 O7 79.23(14) . .
O10 Ga1 O7 90.79(14) . .
N2 Ga1 O7 88.46(15) . .
O11 Ga1 O7 80.22(14) . .
O6 Ga1 Gd1 143.28(12) . .
O8 Ga1 Gd1 117.65(10) . .
O10 Ga1 Gd1 104.11(11) . .
N2 Ga1 Gd1 66.68(12) . .
O11 Ga1 Gd1 45.34(10) . .
O7 Ga1 Gd1 42.13(9) . .
O3 Ga2 O5 175.72(15) . .
O3 Ga2 O4 94.72(15) . .
O5 Ga2 O4 81.31(14) . .
O3 Ga2 N1 94.03(16) . .
O5 Ga2 N1 90.01(16) . .
O4 Ga2 N1 170.90(16) . .
O3 Ga2 N110 89.52(16) . .
O5 Ga2 N110 88.81(15) . .
O4 Ga2 N110 88.68(16) . .
N1 Ga2 N110 93.91(17) . .
O3 Ga2 N100 90.96(17) . .
O5 Ga2 N100 90.46(16) . .
O4 Ga2 N100 87.60(16) . .
N1 Ga2 N100 89.74(17) . .
N110 Ga2 N100 176.28(17) . .
C1 O1 Gd1 120.0(3) 7_666 .
N1 O2 Gd1 130.3(3) 7_666 7_666
N1 O2 Gd1 117.9(3) 7_666 .
Gd1 O2 Gd1 111.24(13) 7_666 .
C7 O3 Ga2 125.4(3) . .
C8 O4 Ga2 111.9(3) . .
N2 O5 Ga2 111.5(3) . .
N2 O5 Gd1 120.8(3) . .
Ga2 O5 Gd1 127.38(16) . .
C14 O6 Ga1 124.6(3) . .
C15 O7 Ga1 112.2(3) . .
C15 O7 Gd1 132.2(3) . .
Ga1 O7 Gd1 103.11(13) . .
N3 O8 Ga1 111.4(3) . .
C21 O9 Gd1 138.2(3) . .
C22 O10 Ga1 112.6(4) . .
N4 O11 Ga1 107.8(3) . .
N4 O11 Gd1 115.7(3) . .
Ga1 O11 Gd1 100.55(13) . .
C1 N1 O2 113.7(4) . 7_666
C1 N1 Ga2 127.6(3) . .
O2 N1 Ga2 117.9(3) 7_666 .
C8 N2 O5 113.6(4) . .
C8 N2 Ga1 129.3(3) . .
O5 N2 Ga1 116.9(3) . .
C15 N3 O8 119.1(4) . .
C22 N4 O11 119.3(4) . .
C114 N110 C110 118.5(5) . .
C114 N110 Ga2 121.4(4) . .
C110 N110 Ga2 120.1(4) . .
C100 N100 C104 118.5(5) . .
C100 N100 Ga2 122.2(4) . .
C104 N100 Ga2 119.2(4) . .
O1 C1 N1 121.6(5) 7_666 .
O1 C1 C2 118.9(5) 7_666 .
N1 C1 C2 119.5(5) . .
C3 C2 C7 118.6(5) . .
C3 C2 C1 116.1(5) . .
C7 C2 C1 125.3(5) . .
C4 C3 C2 122.1(5) . .
C5 C4 C3 119.0(6) . .
C4 C5 C6 120.5(5) . .
C5 C6 C7 121.7(5) . .
O3 C7 C6 117.1(5) . .
O3 C7 C2 124.8(5) . .
C6 C7 C2 118.0(5) . .
O4 C8 N2 121.5(4) . .
O4 C8 C9 120.0(4) . .
N2 C8 C9 118.4(5) . .
C10 C9 C14 119.8(5) . .
C10 C9 C8 116.5(5) . .
C14 C9 C8 123.7(5) . .
C11 C10 C9 121.7(5) . .
C10 C11 C12 119.2(5) . .
C13 C12 C11 120.0(5) . .
C12 C13 C14 122.3(5) . .
O6 C14 C9 125.3(5) . .
O6 C14 C13 117.7(5) . .
C9 C14 C13 117.0(5) . .
O7 C15 N3 116.7(4) . .
O7 C15 C16 122.5(4) . .
N3 C15 C16 120.7(5) . .
C17 C16 C21 120.8(5) . .
C17 C16 C15 119.7(5) . .
C21 C16 C15 119.4(4) . .
C18 C17 C16 121.2(5) . .
C17 C18 C19 119.0(5) . .
C20 C19 C18 120.5(5) . .
C19 C20 C21 121.8(5) . .
O9 C21 C20 120.4(5) . .
O9 C21 C16 123.0(5) . .
C20 C21 C16 116.7(5) . .
O10 C22 N4 118.8(5) . .
O10 C22 C23 119.2(6) . .
N4 C22 C23 122.0(5) . .
C24 C23 C28 119.4(6) . .
C24 C23 C22 117.6(6) . .
C28 C23 C22 123.0(6) . .
C25 C24 C23 119.9(8) . .
C24 C25 C26 119.1(9) . .
C27 C26 C25 122.1(7) . .
C26 C27 C28 119.9(8) . .
O12 C28 C27 121.5(7) . .
O12 C28 C23 118.9(6) . .
C27 C28 C23 119.6(8) . .
N100 C100 C101 121.3(6) . .
C102 C101 C100 119.0(6) . .
C103 C102 C101 119.5(6) . .
C104 C103 C102 118.6(6) . .
N100 C104 C103 123.1(6) . .
N110 C110 C111 122.9(5) . .
C112 C111 C110 118.5(6) . .
C111 C112 C113 120.0(6) . .
C112 C113 C114 118.4(6) . .
N110 C114 C113 121.7(6) . .
N600 N600 C601 120.1(4) 2_655 .
N600 N600 C600 29.1(6) 2_655 2_554
C601 N600 C600 115.6(4) . 2_554
N600 C601 C602 121.4(6) . .
C602 C602 C601 118.5(4) 2_655 .
C500 O500 Gd1 127(3) . .
C200 N200 C204 118.9(11) . .
N200 C200 C201 120.1(13) . .
C202 C201 C200 118.7(16) . .
C201 C202 C203 119.5(16) . .
C204 C203 C202 118.2(14) . .
C203 C204 N200 124.4(11) . .
C210 N210 C214 119.0(17) . .
N210 C210 C211 118.2(19) . .
C212 C211 C210 120(2) . .
C211 C212 C213 119(2) . .
C214 C213 C212 119(2) . .
C213 C214 N210 122.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.301(4) .
Gd1 O9 2.326(3) .
Gd1 O2 2.329(3) 7_666
Gd1 O2 2.343(3) .
Gd1 O5 2.349(3) .
Gd1 O510 2.381(12) .
Gd1 O7 2.427(3) .
Gd1 O11 2.550(3) .
Gd1 O500 2.56(4) .
Gd1 Ga1 3.5247(9) .
Gd1 Gd1 3.8558(9) 7_666
Ga1 O6 1.887(4) .
Ga1 O8 1.950(4) .
Ga1 O10 1.971(4) .
Ga1 N2 2.002(4) .
Ga1 O11 2.010(3) .
Ga1 O7 2.064(3) .
Ga2 O3 1.884(4) .
Ga2 O5 1.959(3) .
Ga2 O4 1.964(3) .
Ga2 N1 1.972(4) .
Ga2 N110 2.135(4) .
Ga2 N100 2.162(4) .
O1 C1 1.276(6) 7_666
O2 N1 1.393(5) 7_666
O2 Gd1 2.329(3) 7_666
O3 C7 1.330(6) .
O4 C8 1.286(6) .
O5 N2 1.400(5) .
O6 C14 1.328(6) .
O7 C15 1.295(6) .
O8 N3 1.381(5) .
O9 C21 1.314(6) .
O10 C22 1.294(7) .
O11 N4 1.380(5) .
O12 C28 1.333(9) .
N1 C1 1.320(7) .
N1 O2 1.393(5) 7_666
N2 C8 1.316(6) .
N3 C15 1.305(6) .
N4 C22 1.296(8) .
N110 C114 1.330(7) .
N110 C110 1.330(7) .
N100 C100 1.337(7) .
N100 C104 1.337(7) .
C1 O1 1.276(6) 7_666
C1 C2 1.481(7) .
C2 C3 1.402(8) .
C2 C7 1.411(7) .
C3 C4 1.378(8) .
C4 C5 1.373(8) .
C5 C6 1.377(8) .
C6 C7 1.401(7) .
C8 C9 1.481(7) .
C9 C10 1.395(7) .
C9 C14 1.406(7) .
C10 C11 1.378(7) .
C11 C12 1.382(8) .
C12 C13 1.373(8) .
C13 C14 1.409(7) .
C15 C16 1.461(7) .
C16 C17 1.396(7) .
C16 C21 1.413(7) .
C17 C18 1.373(8) .
C18 C19 1.395(8) .
C19 C20 1.379(8) .
C20 C21 1.411(7) .
C22 C23 1.464(8) .
C23 C24 1.387(10) .
C23 C28 1.405(9) .
C24 C25 1.380(10) .
C25 C26 1.388(13) .
C26 C27 1.334(12) .
C27 C28 1.386(9) .
C100 C101 1.393(8) .
C101 C102 1.372(10) .
C102 C103 1.369(10) .
C103 C104 1.369(8) .
C110 C111 1.371(8) .
C111 C112 1.362(9) .
C112 C113 1.364(9) .
C113 C114 1.396(8) .
N600 N600 1.296(12) 2_655
N600 C601 1.355(10) .
N600 C600 29.710(15) 2_554
C601 C602 1.360(10) .
C602 C602 1.355(16) 2_655
C810 O810 1.252(16) .
C500 O500 1.28(2) .
N200 C200 1.314(18) .
N200 C204 1.339(13) .
C200 C201 1.45(3) .
C201 C202 1.33(3) .
C202 C203 1.41(2) .
C203 C204 1.322(16) .
O830 C830 1.295(17) .
N210 C210 1.33(2) .
N210 C214 1.380(19) .
C210 C211 1.47(3) .
C211 C212 1.33(3) .
C212 C213 1.40(2) .
C213 C214 1.31(2) .
