#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515041.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_1515041
loop_
_publ_author_name
'Novitchi, Ghenadie'
'Pilet, Guillaume'
'Ungur, Liviu'
'Moshchalkov, Victor V.'
'Wernsdorfer, Wolfgang'
'Chibotaru, Liviu F.'
'Luneau, Dominique'
'Powell, Annie K.'
_publ_section_title
;
 Heterometallic CuII/DyIII 1D chiral polymers: chirogenesis and exchange
 coupling of toroidal moments in trinuclear Dy3 single molecule magnets
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1169
_journal_paper_doi               10.1039/c2sc00728b
_journal_volume                  3
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C69 H93 Cu2 Gd6 N11 O54'
_chemical_formula_sum            'C69 H93 Cu2 Gd6 N11 O54'
_chemical_formula_weight         3011.14
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-15
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90.0
_cell_angle_beta                 102.060(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.3478(13)
_cell_length_b                   24.0164(16)
_cell_length_c                   20.6607(17)
_cell_measurement_reflns_used    10645
_cell_measurement_temperature    110
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5506.5(9)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29242
_diffrn_reflns_theta_full        26.178
_diffrn_reflns_theta_max         29.413
_diffrn_reflns_theta_min         3.442
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.192
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.58
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.97(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         15094
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.0018399
_refine_ls_shift/su_mean         0.0000300
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
40.2 -33.3 29.9
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0866
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0695
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              -33
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                17016
_reflns_number_total             21476
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.96
_oxford_diffrn_Wilson_scale      0.49
_oxford_refine_ls_r_factor_ref   0.0639
_oxford_refine_ls_scale          1.492(2)
_oxford_reflns_number_all        21436
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c2sc00728b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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        5506.5(8)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               1515041
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
CONT ENANTIO
RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE O ( 101,X'S) H (1011,X'S)
RIDE O ( 102,X'S) H (1021,X'S)
RIDE C ( 114,X'S) H (1141,X'S)
RIDE C ( 115,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S)
RIDE O ( 131,X'S) H (1313,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S)
RIDE C ( 204,X'S) H (2041,X'S)
RIDE C ( 205,X'S) H (2051,X'S)
RIDE C ( 206,X'S) H (2061,X'S)
RIDE C ( 210,X'S) H (2101,X'S)
RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S)
RIDE C ( 224,X'S) H (2241,X'S)
RIDE C ( 225,X'S) H (2251,X'S)
RIDE C ( 226,X'S) H (2261,X'S)
RIDE C ( 230,X'S) H (2301,X'S)
RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S)
RIDE C ( 244,X'S) H (2441,X'S)
RIDE C ( 245,X'S) H (2451,X'S)
RIDE C ( 246,X'S) H (2461,X'S)
RIDE C ( 250,X'S) H (2501,X'S)
RIDE O ( 291,X'S) H (2911,X'S)
RIDE O ( 301,X'S) H (3011,X'S)
RIDE O ( 302,X'S) H (3021,X'S)
RIDE C ( 314,X'S) H (3141,X'S)
RIDE C ( 315,X'S) H (3151,X'S)
RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S)
RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S)
RIDE C ( 324,X'S) H (3241,X'S)
RIDE C ( 325,X'S) H (3251,X'S)
RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S)
RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S)
RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S)
EQUIV C(7,U'S) UNTIL C(8)
EQUIV C(27,U'S) UNTIL C(28)
EQUIV C(48,U'S) UNTIL O(49)
EQUIV C(201,U'S) UNTIL O(202)
EQUIV N(281,U'S) UNTIL O(284)
EQUIV N(328,U'S) UNTIL O(331)
END
;
_iucr_refine_instruction_details_restraints
;
NO
DISTANCE 1.250000 , 0.020000 = N(281) TO O(282)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(283)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(284)
DISTANCE 1.400000 , 0.020000 = C(201) TO O(202)
DISTANCE 1.450000 , 0.020000 = C(125) TO C(127)
PLANAR 0.010000 N(281) O(282) O(283) O(284)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284)
U(IJ)'S 0.0, 0.010000 = C(21) TO O(22)
U(IJ)'S 0.0, 0.010000 = C(24) TO C(25)
U(IJ)'S 0.0, 0.010000 = C(41) TO O(42)
U(IJ)'S 0.0, 0.010000 = O(42) TO C(43)
U(IJ)'S 0.0, 0.010000 = C(43) TO C(44)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(45) TO C(46)
U(IJ)'S 0.0, 0.010000 = C(46) TO C(47)
U(IJ)'S 0.0, 0.010000 = C(50) TO O(51)
U(IJ)'S 0.0, 0.010000 = C(124) TO C(125)
U(IJ)'S 0.0, 0.010000 = C(125) TO C(126)
U(IJ)'S 0.0, 0.010000 = C(126) TO C(127)
U(IJ)'S 0.0, 0.010000 = O(202) TO C(203)
U(IJ)'S 0.0, 0.010000 = C(204) TO C(205)
U(IJ)'S 0.0, 0.010000 = O(209) TO C(210)
U(IJ)'S 0.0, 0.010000 = C(210) TO O(211)
U(IJ)'S 0.0, 0.010000 = C(221) TO O(222)
U(IJ)'S 0.0, 0.010000 = O(222) TO C(223)
U(IJ)'S 0.0, 0.010000 = C(224) TO C(225)
U(IJ)'S 0.0, 0.010000 = N(261) TO O(262)
U(IJ)'S 0.0, 0.010000 = O(284) TO O(291)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
U(IJ)'S 0.0, 0.010000 = GD(13) TO O(282)
U(IJ)'S 0.0, 0.010000 = GD(13) TO O(202)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = GD(2) TO O(51)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.01353(6) 0.35614(7) -0.09757(3) 0.0327 1.0000 Uani . .
Gd2 Gd 0.11367(6) 0.41199(7) 0.06602(4) 0.0362 1.0000 Uani . U
Gd3 Gd 0.09057(6) 0.26600(7) 0.04158(4) 0.0330 1.0000 Uani . .
Gd11 Gd -0.07753(7) 0.55464(7) 0.44016(4) 0.0477 1.0000 Uani . .
Gd12 Gd 0.01216(7) 0.61154(7) 0.60306(3) 0.0418 1.0000 Uani . .
Gd13 Gd -0.06503(9) 0.70103(8) 0.46124(5) 0.0584 1.0000 Uani . U
Cu1 Cu 0.56829(14) 0.35427(11) -0.00261(9) 0.0444 1.0000 Uani . .
Cu11 Cu 0.4636(2) 0.57411(16) 0.50872(11) 0.0803 1.0000 Uani . .
C1 C 0.1738(18) 0.1256(7) 0.0113(9) 0.0614 1.0000 Uani . .
O2 O 0.0928(12) 0.1685(6) -0.0137(7) 0.0638 1.0000 Uani . .
C3 C 0.0280(16) 0.1638(6) -0.0807(9) 0.0457 1.0000 Uani . .
C4 C -0.0004(17) 0.1144(9) -0.1148(10) 0.0607 1.0000 Uani . .
C5 C -0.058(3) 0.1177(13) -0.1824(10) 0.0922 1.0000 Uani . .
C6 C -0.0805(18) 0.1679(13) -0.2128(10) 0.0842 1.0000 Uani . .
C7 C -0.0502(12) 0.2207(7) -0.1785(7) 0.0367 1.0000 Uani . .
C8 C 0.0005(12) 0.2162(7) -0.1123(7) 0.0367 1.0000 Uani . .
O9 O 0.0281(8) 0.2614(4) -0.0762(4) 0.0314 1.0000 Uani . .
C10 C -0.0706(16) 0.2644(11) -0.2187(13) 0.0720 1.0000 Uani . .
O11 O -0.0470(12) 0.3121(8) -0.2024(6) 0.0720 1.0000 Uani . .
C21 C 0.180(2) 0.4679(11) 0.2255(12) 0.0925 1.0000 Uani . U
O22 O 0.1762(13) 0.4210(7) 0.1908(7) 0.0770 1.0000 Uani . U
C23 C 0.2096(12) 0.3717(8) 0.2301(8) 0.0486 1.0000 Uani . .
C24 C 0.2567(18) 0.3723(10) 0.2962(10) 0.0670 1.0000 Uani . U
C25 C 0.2813(18) 0.3214(10) 0.3305(9) 0.0656 1.0000 Uani . U
C26 C 0.2618(16) 0.2748(10) 0.2938(9) 0.0617 1.0000 Uani . .
C27 C 0.2139(13) 0.2748(8) 0.2249(7) 0.0461 1.0000 Uani . .
C28 C 0.1876(13) 0.3267(7) 0.1942(7) 0.0406 1.0000 Uani . .
O29 O 0.1500(8) 0.3298(4) 0.1269(5) 0.0354 1.0000 Uani . .
C30 C 0.1905(14) 0.2244(10) 0.1917(10) 0.0729 1.0000 Uani . .
O31 O 0.1463(11) 0.2105(6) 0.1375(5) 0.0565 1.0000 Uani . .
C41 C -0.197(2) 0.4484(13) -0.2083(12) 0.1041 1.0000 Uani . U
O42 O -0.1013(15) 0.4426(8) -0.1562(7) 0.0937 1.0000 Uani . U
C43 C -0.031(2) 0.4995(12) -0.1302(12) 0.0861 1.0000 Uani . U
C44 C -0.054(2) 0.5540(11) -0.1587(12) 0.0921 1.0000 Uani . U
C45 C 0.030(3) 0.5975(11) -0.1175(14) 0.0921 1.0000 Uani . U
C46 C 0.096(3) 0.5902(10) -0.0652(15) 0.0882 1.0000 Uani . U
C47 C 0.103(2) 0.5401(9) -0.0326(14) 0.0776 1.0000 Uani . U
C48 C 0.0344(15) 0.4953(8) -0.0722(9) 0.0501 1.0000 Uani . .
O49 O 0.0475(10) 0.4433(6) -0.0434(6) 0.0501 1.0000 Uani . .
C50 C 0.174(2) 0.5355(11) 0.0263(13) 0.0758 1.0000 Uani . U
O51 O 0.1887(13) 0.5041(7) 0.0635(8) 0.0714 1.0000 Uani . U
N61 N 0.2112(12) 0.3751(7) -0.1697(7) 0.0516 1.0000 Uani . .
O62 O 0.1289(11) 0.4104(6) -0.1699(6) 0.0603 1.0000 Uani . .
O63 O 0.2127(10) 0.3323(5) -0.1372(6) 0.0524 1.0000 Uani . .
O64 O 0.2953(12) 0.3841(6) -0.1992(7) 0.0693 1.0000 Uani . .
N71 N -0.1098(11) 0.4542(7) 0.1065(8) 0.0546 1.0000 Uani . .
O72 O -0.0409(10) 0.4813(5) 0.0801(7) 0.0580 1.0000 Uani . .
O73 O -0.0830(10) 0.4070(5) 0.1199(6) 0.0497 1.0000 Uani . .
O74 O -0.2055(10) 0.4760(6) 0.1195(7) 0.0620 1.0000 Uani . .
N81 N -0.1521(13) 0.2402(6) 0.0698(7) 0.0486 1.0000 Uani . .
O82 O -0.1151(10) 0.2230(6) 0.0208(6) 0.0593 1.0000 Uani . .
O83 O -0.0720(12) 0.2661(7) 0.1096(7) 0.0696 1.0000 Uani . .
O84 O -0.2512(12) 0.2318(8) 0.0809(9) 0.1007 1.0000 Uani . .
N91 N 0.3691(13) 0.2437(6) 0.0167(10) 0.0624 1.0000 Uani . .
O92 O 0.3072(10) 0.2452(6) 0.0652(7) 0.0681 1.0000 Uani . .
O93 O 0.3199(12) 0.2433(5) -0.0410(6) 0.0639 1.0000 Uani . .
O94 O 0.4854(12) 0.2457(9) 0.0379(7) 0.0989 1.0000 Uani . .
O101 O 0.1717(7) 0.3445(4) -0.0049(5) 0.0289 1.0000 Uani . .
O102 O -0.0290(6) 0.3458(4) 0.0107(4) 0.0261 1.0000 Uani . .
O111 O 0.3307(9) 0.4134(6) 0.0945(6) 0.0551 1.0000 Uani . .
C112 C 0.4171(12) 0.3931(7) 0.0765(8) 0.0428 1.0000 Uani . .
O113 O 0.4124(8) 0.3722(6) 0.0184(5) 0.0545 1.0000 Uani . .
C114 C 0.5456(14) 0.3962(8) 0.1229(9) 0.0576 1.0000 Uani . .
C115 C 0.5324(13) 0.3766(9) 0.1935(9) 0.0537 1.0000 Uani . .
C116 C 0.5055(18) 0.3198(10) 0.1968(9) 0.0692 1.0000 Uani . .
C117 C 0.6464(18) 0.3955(15) 0.2427(11) 0.1027 1.0000 Uani . .
N118 N 0.6297(11) 0.3660(7) 0.0925(7) 0.0501 1.0000 Uani . .
O121 O 0.7210(7) 0.3410(5) -0.0275(5) 0.0465 1.0000 Uani . .
C122 C 0.7157(13) 0.3339(7) -0.0893(7) 0.0441 1.0000 Uani . .
O123 O 0.8038(9) 0.3380(7) -0.1159(6) 0.0663 1.0000 Uani . .
C124 C 0.5951(17) 0.3215(14) -0.1318(12) 0.0989 1.0000 Uani . U
C125 C 0.592(2) 0.2650(15) -0.1670(13) 0.1160 1.0000 Uani D U
C126 C 0.642(3) 0.2161(16) -0.1229(16) 0.1283 1.0000 Uani . U
C127 C 0.485(2) 0.2700(17) -0.2178(15) 0.1398 1.0000 Uani D U
N128 N 0.5019(12) 0.3202(10) -0.0928(7) 0.0775 1.0000 Uani . .
O131 O 0.5819(15) 0.4468(6) -0.0358(8) 0.0810 1.0000 Uani . .
C132 C 0.683(2) 0.4742(11) -0.0534(12) 0.0899 1.0000 Uani . .
C201 C -0.162(2) 0.7886(9) 0.3187(12) 0.0817 1.0000 Uani D .
O202 O -0.1339(14) 0.7360(7) 0.3410(8) 0.0817 1.0000 Uani D U
C203 C -0.174(2) 0.6956(11) 0.2878(10) 0.0742 1.0000 Uani . U
C204 C -0.2242(19) 0.7067(11) 0.2194(9) 0.0712 1.0000 Uani . U
C205 C -0.2520(19) 0.6633(10) 0.1802(8) 0.0685 1.0000 Uani . U
C206 C -0.2261(19) 0.6095(13) 0.1988(9) 0.0805 1.0000 Uani . .
C207 C -0.1800(14) 0.5984(9) 0.2666(9) 0.0548 1.0000 Uani . .
C208 C -0.1525(11) 0.6427(9) 0.3095(8) 0.0537 1.0000 Uani . .
O209 O -0.1060(11) 0.6350(8) 0.3754(6) 0.0759 1.0000 Uani . U
C210 C -0.1584(19) 0.5367(13) 0.2806(9) 0.0858 1.0000 Uani . U
O211 O -0.1218(13) 0.5175(9) 0.3296(6) 0.0900 1.0000 Uani . U
C221 C 0.168(3) 0.6720(12) 0.7561(12) 0.1008 1.0000 Uani . U
O222 O 0.1024(16) 0.6799(8) 0.6931(8) 0.0943 1.0000 Uani . U
C223 C 0.072(2) 0.7426(11) 0.6849(11) 0.0789 1.0000 Uani . U
C224 C 0.0870(17) 0.7807(12) 0.7297(11) 0.0761 1.0000 Uani . U
C225 C 0.0548(19) 0.8331(13) 0.7129(12) 0.0816 1.0000 Uani . U
C226 C 0.0068(17) 0.8473(7) 0.6493(14) 0.0710 1.0000 Uani . .
C227 C -0.0090(14) 0.8033(10) 0.5977(9) 0.0575 1.0000 Uani . .
C228 C 0.0219(12) 0.7518(7) 0.6201(8) 0.0385 1.0000 Uani . .
O229 O 0.0017(12) 0.7067(6) 0.5766(7) 0.0604 1.0000 Uani . .
C230 C -0.061(3) 0.8187(18) 0.5297(13) 0.1042 1.0000 Uani . .
O231 O -0.0766(19) 0.7950(7) 0.4836(11) 0.0951 1.0000 Uani . .
C241 C -0.225(2) 0.4214(13) 0.4317(13) 0.1098 1.0000 Uani . .
O242 O -0.1498(13) 0.4587(7) 0.4709(7) 0.0730 1.0000 Uani . .
C243 C -0.1148(14) 0.4365(8) 0.5340(9) 0.0491 1.0000 Uani . .
C244 C -0.144(2) 0.3846(10) 0.5557(11) 0.0735 1.0000 Uani . .
C245 C -0.098(3) 0.3720(8) 0.6292(11) 0.0821 1.0000 Uani . .
C246 C -0.036(2) 0.4071(10) 0.6663(11) 0.0744 1.0000 Uani . .
C247 C -0.012(2) 0.4627(8) 0.6433(8) 0.0646 1.0000 Uani . .
C248 C -0.0386(19) 0.4757(8) 0.5751(11) 0.0640 1.0000 Uani . .
O249 O -0.0177(12) 0.5254(5) 0.5515(6) 0.0512 1.0000 Uani . .
C250 C 0.057(2) 0.4958(10) 0.6982(13) 0.0833 1.0000 Uani . .
O251 O 0.0654(13) 0.5443(7) 0.6897(7) 0.0785 1.0000 Uani . .
N261 N 0.1479(17) 0.5090(10) 0.4054(10) 0.0844 1.0000 Uani . U
O262 O 0.1161(14) 0.5601(9) 0.3899(8) 0.0857 1.0000 Uani . U
O263 O 0.0816(15) 0.4817(7) 0.4393(9) 0.0847 1.0000 Uani . .
O264 O 0.2455(15) 0.4882(9) 0.4009(11) 0.1144 1.0000 Uani . .
N271 N -0.2037(12) 0.6035(7) 0.6677(7) 0.0524 1.0000 Uani . .
O272 O -0.1310(14) 0.6440(6) 0.6737(7) 0.0716 1.0000 Uani . .
O273 O -0.1881(13) 0.5649(6) 0.6293(6) 0.0658 1.0000 Uani . .
O274 O -0.2841(12) 0.6017(9) 0.6987(8) 0.0912 1.0000 Uani . .
N281 N 0.1756(11) 0.7197(4) 0.4261(6) 0.1020 1.0000 Uani D .
O282 O 0.1456(15) 0.7412(5) 0.4754(8) 0.1020 1.0000 Uani D U
O283 O 0.1012(15) 0.6948(5) 0.3854(7) 0.1020 1.0000 Uani D .
O284 O 0.2849(14) 0.7241(5) 0.4179(8) 0.1020 1.0000 Uani D U
O291 O -0.2875(18) 0.7198(9) 0.4473(12) 0.1151 1.0000 Uani . U
O301 O 0.0583(8) 0.6207(5) 0.4973(5) 0.0380 1.0000 Uani . .
O302 O -0.1463(9) 0.6245(5) 0.5081(5) 0.0423 1.0000 Uani . .
O311 O 0.2267(11) 0.5969(7) 0.6219(6) 0.0698 1.0000 Uani . .
C312 C 0.3104(14) 0.5830(8) 0.5946(9) 0.0579 1.0000 Uani . .
O313 O 0.3095(11) 0.5873(7) 0.5343(6) 0.0741 1.0000 Uani . .
C314 C 0.4212(16) 0.5562(10) 0.6387(8) 0.0653 1.0000 Uani . .
C315 C 0.3837(19) 0.5088(11) 0.6810(10) 0.0792 1.0000 Uani . .
C316 C 0.497(3) 0.4860(14) 0.7271(11) 0.1044 1.0000 Uani . .
C317 C 0.326(3) 0.4618(11) 0.6440(14) 0.0990 1.0000 Uani . .
N318 N 0.5062(14) 0.5392(7) 0.5940(7) 0.0667 1.0000 Uani . .
O321 O 0.6096(13) 0.5475(10) 0.4781(8) 0.1019 1.0000 Uani . U
C322 C 0.6212(17) 0.5640(15) 0.4245(11) 0.0919 1.0000 Uani . U
O323 O 0.7111(10) 0.5569(8) 0.4011(7) 0.0774 1.0000 Uani . .
C324 C 0.5165(17) 0.5958(10) 0.3834(9) 0.0667 1.0000 Uani . .
C325 C 0.485(2) 0.5723(14) 0.3116(9) 0.0877 1.0000 Uani . .
C326 C 0.475(3) 0.5146(16) 0.3035(15) 0.1298 1.0000 Uani . .
C327 C 0.381(3) 0.5990(18) 0.2697(13) 0.1364 1.0000 Uani . .
N328 N 0.4087(19) 0.5935(9) 0.4154(11) 0.0902 1.0000 Uani . .
O331 O 0.5576(16) 0.6772(7) 0.5681(8) 0.0902 1.0000 Uani . .
H11 H 0.2156 0.1335 0.0568 0.0640 1.0000 Uiso R .
H13 H 0.2330 0.1211 -0.0163 0.0642 1.0000 Uiso R .
H12 H 0.1278 0.0916 0.0107 0.0639 1.0000 Uiso R .
H41 H 0.0202 0.0795 -0.0936 0.0599 1.0000 Uiso R .
H51 H -0.0804 0.0850 -0.2073 0.0660 1.0000 Uiso R .
H61 H -0.1215 0.1682 -0.2579 0.0631 1.0000 Uiso R .
H101 H -0.1107 0.2594 -0.2641 0.0563 1.0000 Uiso R .
H241 H 0.2750 0.4049 0.3208 0.0601 1.0000 Uiso R .
H251 H 0.3123 0.3188 0.3764 0.0531 1.0000 Uiso R .
H261 H 0.2782 0.2406 0.3149 0.0561 1.0000 Uiso R .
H301 H 0.2062 0.1923 0.2194 0.0472 1.0000 Uiso R .
H413 H -0.2389 0.4120 -0.2177 0.1190 1.0000 Uiso R .
H411 H -0.1745 0.4604 -0.2493 0.1190 1.0000 Uiso R .
H412 H -0.2538 0.4746 -0.1969 0.1190 1.0000 Uiso R .
H451 H 0.0211 0.6328 -0.1381 0.1040 1.0000 Uiso R .
H461 H 0.1509 0.6198 -0.0447 0.0980 1.0000 Uiso R .
H1141 H 0.5721 0.4358 0.1280 0.0420 1.0000 Uiso R .
H1151 H 0.4617 0.3955 0.2047 0.0530 1.0000 Uiso R .
H1161 H 0.4789 0.3104 0.2375 0.0860 1.0000 Uiso R .
H1163 H 0.5795 0.2981 0.1961 0.0860 1.0000 Uiso R .
H1162 H 0.4434 0.3092 0.1586 0.0860 1.0000 Uiso R .
H1172 H 0.6320 0.3879 0.2871 0.0950 1.0000 Uiso R .
H1171 H 0.6624 0.4348 0.2391 0.0950 1.0000 Uiso R .
H1173 H 0.7161 0.3742 0.2369 0.0951 1.0000 Uiso R .
H1241 H 0.5728 0.3538 -0.1628 0.0620 1.0000 Uiso R .
H1251 H 0.6609 0.2690 -0.1896 0.1101 1.0000 Uiso R .
H1272 H 0.4886 0.2403 -0.2496 0.1180 1.0000 Uiso R .
H1273 H 0.4710 0.3055 -0.2432 0.1179 1.0000 Uiso R .
H1271 H 0.4168 0.2643 -0.1973 0.1180 1.0000 Uiso R .
H2011 H -0.1252 0.8134 0.3547 0.1080 1.0000 Uiso R .
H2012 H -0.2507 0.7920 0.3124 0.1080 1.0000 Uiso R .
H2013 H -0.1385 0.7996 0.2781 0.1080 1.0000 Uiso R .
H2041 H -0.2390 0.7439 0.2037 0.0621 1.0000 Uiso R .
H2051 H -0.2950 0.6699 0.1363 0.0671 1.0000 Uiso R .
H2061 H -0.2403 0.5797 0.1681 0.0610 1.0000 Uiso R .
H2101 H -0.1761 0.5120 0.2436 0.0622 1.0000 Uiso R .
H2212 H 0.2040 0.6348 0.7545 0.1000 1.0000 Uiso R .
H2213 H 0.1228 0.6722 0.7911 0.1000 1.0000 Uiso R .
H2211 H 0.2314 0.6991 0.7654 0.1000 1.0000 Uiso R .
H2241 H 0.1195 0.7724 0.7752 0.0551 1.0000 Uiso R .
H2251 H 0.0608 0.8604 0.7471 0.0751 1.0000 Uiso R .
H2261 H -0.0167 0.8845 0.6369 0.0581 1.0000 Uiso R .
H2301 H -0.0941 0.8559 0.5238 0.0711 1.0000 Uiso R .
H2411 H -0.2405 0.4374 0.3879 0.0951 1.0000 Uiso R .
H2413 H -0.2987 0.4193 0.4479 0.0950 1.0000 Uiso R .
H2412 H -0.1926 0.3837 0.4297 0.0950 1.0000 Uiso R .
H2441 H -0.1846 0.3578 0.5253 0.0641 1.0000 Uiso R .
H2451 H -0.1249 0.3382 0.6454 0.0640 1.0000 Uiso R .
H2461 H -0.0079 0.3971 0.7119 0.0629 1.0000 Uiso R .
H2501 H 0.0867 0.4805 0.7406 0.0510 1.0000 Uiso R .
H3141 H 0.4634 0.5860 0.6686 0.0480 1.0000 Uiso R .
H3151 H 0.3298 0.5254 0.7089 0.0630 1.0000 Uiso R .
H3161 H 0.4775 0.4707 0.7674 0.1040 1.0000 Uiso R .
H3163 H 0.5548 0.5177 0.7409 0.1040 1.0000 Uiso R .
H3162 H 0.5371 0.4586 0.7053 0.1040 1.0000 Uiso R .
H3172 H 0.3070 0.4317 0.6718 0.0851 1.0000 Uiso R .
H3171 H 0.2513 0.4758 0.6166 0.0850 1.0000 Uiso R .
H3173 H 0.3749 0.4463 0.6146 0.0851 1.0000 Uiso R .
H3241 H 0.5456 0.6351 0.3801 0.0540 1.0000 Uiso R .
H3251 H 0.5539 0.5795 0.2897 0.0740 1.0000 Uiso R .
H3262 H 0.4432 0.5016 0.2581 0.0921 1.0000 Uiso R .
H3261 H 0.5519 0.4964 0.3209 0.0920 1.0000 Uiso R .
H3263 H 0.4179 0.5052 0.3309 0.0921 1.0000 Uiso R .
H3272 H 0.3757 0.5925 0.2224 0.1061 1.0000 Uiso R .
H3273 H 0.3868 0.6385 0.2781 0.1060 1.0000 Uiso R .
H3271 H 0.3056 0.5854 0.2806 0.1060 1.0000 Uiso R .
H501 H 0.2214 0.5694 0.0406 0.0768 1.0000 Uiso R .
H1321 H 0.6568 0.5109 -0.0684 0.0691 1.0000 Uiso R .
H1322 H 0.7429 0.4770 -0.0127 0.0691 1.0000 Uiso R .
H1323 H 0.7185 0.4564 -0.0865 0.0691 1.0000 Uiso R .
H1313 H 0.5018 0.4589 -0.0572 0.0846 1.0000 Uiso R .
H1021 H -0.1110 0.3475 0.0164 0.0269 1.0000 Uiso R .
H1011 H 0.2536 0.3435 -0.0110 0.0267 1.0000 Uiso R .
H3011 H 0.1409 0.6210 0.4926 0.0374 1.0000 Uiso R .
H3021 H -0.2289 0.6240 0.5130 0.0322 1.0000 Uiso R .
H3311 H 0.6188 0.7012 0.5938 0.1221 1.0000 Uiso R .
H3312 H 0.4895 0.7021 0.5479 0.1221 1.0000 Uiso R .
H2911 H -0.3045 0.7231 0.4922 0.0922 1.0000 Uiso R .
H441 H -0.1117 0.5580 -0.1999 0.0976 1.0000 Uiso R .
H1261 H 0.6363 0.1829 -0.1483 0.1549 1.0000 Uiso R .
H1262 H 0.7237 0.2233 -0.1032 0.1549 1.0000 Uiso R .
H1263 H 0.5968 0.2120 -0.0893 0.1549 1.0000 Uiso R .
H211 H 0.1572 0.4984 0.1963 0.1127 1.0000 Uiso R .
H212 H 0.2582 0.4741 0.2514 0.1127 1.0000 Uiso R .
H213 H 0.1242 0.4643 0.2538 0.1127 1.0000 Uiso R .
H1281 H 0.4328 0.3402 -0.1149 0.0939 1.0000 Uiso . .
H1282 H 0.4784 0.2822 -0.0876 0.0939 1.0000 Uiso . .
H1181 H 0.7039 0.3859 0.0990 0.0625 1.0000 Uiso . .
H1182 H 0.6450 0.3304 0.1139 0.0625 1.0000 Uiso . .
H3181 H 0.5869 0.5490 0.6143 0.0819 1.0000 Uiso . .
H3182 H 0.5032 0.4993 0.5882 0.0819 1.0000 Uiso . .
H3281 H 0.3681 0.6288 0.4111 0.1084 1.0000 Uiso . .
H3282 H 0.3522 0.5661 0.3934 0.1084 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O123 1_455 Gd1 O9 83.1(4) yes
O123 1_455 Gd1 O11 71.5(4) yes
O9 . Gd1 O11 74.5(5) yes
O123 1_455 Gd1 O42 71.6(6) yes
O9 . Gd1 O42 151.4(5) yes
O11 . Gd1 O42 84.8(6) yes
O123 1_455 Gd1 O49 107.3(5) yes
O9 . Gd1 O49 141.3(4) yes
O11 . Gd1 O49 144.2(5) yes
O42 . Gd1 O49 62.1(5) yes
O123 1_455 Gd1 O62 128.5(4) yes
O9 . Gd1 O62 126.1(4) yes
O11 . Gd1 O62 77.2(5) yes
O42 . Gd1 O62 65.7(4) yes
O49 . Gd1 O62 76.8(4) yes
O123 1_455 Gd1 O63 144.3(4) yes
O9 . Gd1 O63 79.2(4) yes
O11 . Gd1 O63 74.0(4) yes
O42 . Gd1 O63 114.1(4) yes
O49 . Gd1 O63 105.9(4) yes
O123 1_455 Gd1 O101 132.8(3) yes
O9 . Gd1 O101 73.5(3) yes
O11 . Gd1 O101 135.6(4) yes
O42 . Gd1 O101 134.0(5) yes
O49 . Gd1 O101 72.4(4) yes
O123 1_455 Gd1 O102 74.9(3) yes
O9 . Gd1 O102 75.0(3) yes
O11 . Gd1 O102 136.6(4) yes
O42 . Gd1 O102 109.7(4) yes
O49 . Gd1 O102 72.2(4) yes
O62 . Gd1 O63 49.1(4) yes
O62 . Gd1 O101 98.0(3) yes
O63 . Gd1 O101 70.5(3) yes
O62 . Gd1 O102 146.1(4) yes
O63 . Gd1 O102 128.5(3) yes
O101 . Gd1 O102 59.8(3) yes
O22 . Gd2 O29 62.8(4) yes
O22 . Gd2 O49 156.2(5) yes
O29 . Gd2 O49 140.8(4) yes
O22 . Gd2 C50 98.7(6) yes
O29 . Gd2 C50 154.6(6) yes
O49 . Gd2 C50 59.9(6) yes
O22 . Gd2 O51 85.2(5) yes
O29 . Gd2 O51 140.9(5) yes
O49 . Gd2 O51 74.1(5) yes
C50 . Gd2 O51 14.3(6) yes
O22 . Gd2 O72 83.1(5) yes
O29 . Gd2 O72 123.8(4) yes
O49 . Gd2 O72 78.8(5) yes
C50 . Gd2 O72 66.4(5) yes
O51 . Gd2 O72 69.1(4) yes
O22 . Gd2 O73 70.5(4) yes
O29 . Gd2 O73 79.0(3) yes
O49 . Gd2 O73 106.5(4) yes
C50 . Gd2 O73 112.7(4) yes
O51 . Gd2 O73 112.4(4) yes
O22 . Gd2 O101 129.2(4) yes
O29 . Gd2 O101 73.4(3) yes
O49 . Gd2 O101 72.4(4) yes
C50 . Gd2 O101 112.0(4) yes
O51 . Gd2 O101 118.4(4) yes
O22 . Gd2 O102 124.3(4) yes
O29 . Gd2 O102 73.8(3) yes
O49 . Gd2 O102 72.7(4) yes
C50 . Gd2 O102 131.1(5) yes
O51 . Gd2 O102 145.2(5) yes
O22 . Gd2 O111 72.3(4) yes
O29 . Gd2 O111 79.8(4) yes
O49 . Gd2 O111 109.6(4) yes
C50 . Gd2 O111 77.7(6) yes
O51 . Gd2 O111 68.8(5) yes
O72 . Gd2 O73 46.7(4) yes
O72 . Gd2 O101 145.7(4) yes
O73 . Gd2 O101 125.9(3) yes
O72 . Gd2 O102 94.4(3) yes
O73 . Gd2 O102 68.3(3) yes
O101 . Gd2 O102 59.8(3) yes
O72 . Gd2 O111 132.4(4) yes
O73 . Gd2 O111 142.4(4) yes
O101 . Gd2 O111 76.0(3) yes
O102 . Gd2 O111 133.2(4) yes
O2 . Gd3 O9 62.7(4) yes
O2 . Gd3 O29 153.6(4) yes
O9 . Gd3 O29 141.1(3) yes
O2 . Gd3 O31 80.6(4) yes
O9 . Gd3 O31 143.0(4) yes
O29 . Gd3 O31 75.6(4) yes
O2 . Gd3 O82 69.5(4) yes
O9 . Gd3 O82 74.8(4) yes
O29 . Gd3 O82 120.9(4) yes
O31 . Gd3 O82 89.4(4) yes
O2 . Gd3 O83 108.5(5) yes
O9 . Gd3 O83 117.8(4) yes
O29 . Gd3 O83 73.2(4) yes
O31 . Gd3 O83 68.6(4) yes
O82 . Gd3 O83 48.5(5) yes
O2 . Gd3 O92 78.7(5) yes
O9 . Gd3 O92 105.4(4) yes
O29 . Gd3 O92 82.1(5) yes
O31 . Gd3 O92 68.7(4) yes
O82 . Gd3 O92 144.0(5) yes
O2 . Gd3 O101 119.6(3) yes
O9 . Gd3 O101 71.6(3) yes
O29 . Gd3 O101 73.1(3) yes
O31 . Gd3 O101 136.4(4) yes
O82 . Gd3 O101 132.8(3) yes
O2 . Gd3 O102 131.9(4) yes
O9 . Gd3 O102 74.3(3) yes
O29 . Gd3 O102 74.3(3) yes
O31 . Gd3 O102 136.4(4) yes
O82 . Gd3 O102 79.9(4) yes
O83 . Gd3 O92 134.6(5) yes
O83 . Gd3 O101 127.4(4) yes
O92 . Gd3 O101 77.6(4) yes
O83 . Gd3 O102 72.9(4) yes
O92 . Gd3 O102 135.6(4) yes
O101 . Gd3 O102 59.9(3) yes
O323 1_455 Gd11 O209 77.0(6) yes
O323 1_455 Gd11 O211 71.8(5) yes
O209 . Gd11 O211 77.6(6) yes
O323 1_455 Gd11 O242 75.6(6) yes
O209 . Gd11 O242 150.5(5) yes
O211 . Gd11 O242 83.6(6) yes
O323 1_455 Gd11 O249 113.8(5) yes
O209 . Gd11 O249 141.3(5) yes
O211 . Gd11 O249 140.8(6) yes
O242 . Gd11 O249 62.3(4) yes
O323 1_455 Gd11 O262 137.5(5) yes
O209 . Gd11 O262 76.1(6) yes
O211 . Gd11 O262 70.7(5) yes
O242 . Gd11 O262 118.7(6) yes
O249 . Gd11 O262 107.7(5) yes
O323 1_455 Gd11 O263 133.7(6) yes
O209 . Gd11 O263 125.8(5) yes
O211 . Gd11 O263 75.2(6) yes
O242 . Gd11 O263 69.2(5) yes
O249 . Gd11 O263 74.9(5) yes
O323 1_455 Gd11 O301 131.9(5) yes
O209 . Gd11 O301 74.2(4) yes
O211 . Gd11 O301 135.4(5) yes
O242 . Gd11 O301 133.7(4) yes
O249 . Gd11 O301 71.7(4) yes
O323 1_455 Gd11 O302 75.8(4) yes
O209 . Gd11 O302 74.7(4) yes
O211 . Gd11 O302 141.2(5) yes
O242 . Gd11 O302 108.7(4) yes
O249 . Gd11 O302 72.8(4) yes
O262 . Gd11 O263 50.9(6) yes
O262 . Gd11 O301 69.4(4) yes
O263 . Gd11 O301 94.4(5) yes
O262 . Gd11 O302 126.4(5) yes
O263 . Gd11 O302 143.6(5) yes
O301 . Gd11 O302 59.9(3) yes
O222 . Gd12 O229 62.2(5) yes
O222 . Gd12 O249 156.0(6) yes
O229 . Gd12 O249 140.0(5) yes
O222 . Gd12 O251 83.5(6) yes
O229 . Gd12 O251 145.5(5) yes
O249 . Gd12 O251 74.5(5) yes
O222 . Gd12 O272 65.5(5) yes
O229 . Gd12 O272 80.0(5) yes
O249 . Gd12 O272 119.4(4) yes
O251 . Gd12 O272 82.5(5) yes
O222 . Gd12 O273 110.6(5) yes
O229 . Gd12 O273 116.6(4) yes
O249 . Gd12 O273 70.9(4) yes
O251 . Gd12 O273 70.2(5) yes
O272 . Gd12 O273 48.6(4) yes
O222 . Gd12 O301 119.1(5) yes
O229 . Gd12 O301 72.8(4) yes
O249 . Gd12 O301 72.4(4) yes
O251 . Gd12 O301 133.2(5) yes
O272 . Gd12 O301 143.1(4) yes
O222 . Gd12 O302 129.7(5) yes
O229 . Gd12 O302 71.9(4) yes
O249 . Gd12 O302 74.1(4) yes
O251 . Gd12 O302 137.0(5) yes
O272 . Gd12 O302 88.2(4) yes
O222 . Gd12 O311 74.6(6) yes
O229 . Gd12 O311 100.4(5) yes
O249 . Gd12 O311 89.5(5) yes
O251 . Gd12 O311 72.0(5) yes
O272 . Gd12 O311 134.6(5) yes
O273 . Gd12 O301 125.8(3) yes
O273 . Gd12 O302 72.3(4) yes
O301 . Gd12 O302 60.1(3) yes
O273 . Gd12 O311 140.8(5) yes
O301 . Gd12 O311 75.6(4) yes
O302 . Gd12 O311 135.6(4) yes
O202 . Gd13 O209 61.4(5) yes
O202 . Gd13 O229 157.7(5) yes
O209 . Gd13 O229 140.8(5) yes
O202 . Gd13 O231 81.7(6) yes
O209 . Gd13 O231 142.9(6) yes
O229 . Gd13 O231 76.2(6) yes
O202 . Gd13 O282 94.4(5) yes
O209 . Gd13 O282 112.1(5) yes
O229 . Gd13 O282 76.4(5) yes
O231 . Gd13 O282 72.4(6) yes
O202 . Gd13 O283 64.4(4) yes
O209 . Gd13 O283 65.0(4) yes
O229 . Gd13 O283 118.4(5) yes
O231 . Gd13 O283 104.2(5) yes
O282 . Gd13 O283 48.0(5) yes
O202 . Gd13 O291 74.7(6) yes
O209 . Gd13 O291 89.9(6) yes
O229 . Gd13 O291 102.1(6) yes
O231 . Gd13 O291 75.6(7) yes
O282 . Gd13 O291 147.4(6) yes
O202 . Gd13 O301 126.7(4) yes
O209 . Gd13 O301 72.8(4) yes
O229 . Gd13 O301 71.8(4) yes
O231 . Gd13 O301 140.6(6) yes
O282 . Gd13 O301 78.2(3) yes
O202 . Gd13 O302 125.6(5) yes
O209 . Gd13 O302 75.6(4) yes
O229 . Gd13 O302 72.5(4) yes
O231 . Gd13 O302 129.5(5) yes
O282 . Gd13 O302 133.6(3) yes
O283 . Gd13 O291 138.5(6) yes
O283 . Gd13 O301 72.7(3) yes
O291 . Gd13 O301 133.1(5) yes
O283 . Gd13 O302 125.3(4) yes
O291 . Gd13 O302 73.6(6) yes
O301 . Gd13 O302 60.0(3) yes
O113 . Cu1 N118 84.0(5) yes
O113 . Cu1 O121 176.0(5) yes
N118 . Cu1 O121 97.9(5) yes
O113 . Cu1 N128 96.4(5) yes
N118 . Cu1 N128 164.3(8) yes
O121 . Cu1 N128 82.7(5) yes
O113 . Cu1 O131 88.5(6) yes
N118 . Cu1 O131 97.2(6) yes
O121 . Cu1 O131 87.8(5) yes
N128 . Cu1 O131 98.5(7) yes
O313 . Cu11 N318 83.8(6) yes
O313 . Cu11 O321 170.1(9) yes
N318 . Cu11 O321 94.8(7) yes
O313 . Cu11 N328 96.2(7) yes
N318 . Cu11 N328 167.6(9) yes
O321 . Cu11 N328 83.1(7) yes
O313 . Cu11 O331 91.1(6) yes
N318 . Cu11 O331 89.1(6) yes
O321 . Cu11 O331 98.7(7) yes
N328 . Cu11 O331 103.3(8) yes
O2 . C1 H11 111.1 no
O2 . C1 H13 110.0 no
H11 . C1 H13 109.2 no
O2 . C1 H12 107.6 no
H11 . C1 H12 109.2 no
H13 . C1 H12 109.8 no
Gd3 . O2 C1 124.2(12) yes
Gd3 . O2 C3 116.4(9) yes
C1 . O2 C3 117.6(15) yes
O2 . C3 C4 125.4(15) yes
O2 . C3 C8 113.2(13) yes
C4 . C3 C8 121.3(16) yes
C3 . C4 C5 118(2) yes
C3 . C4 H41 120.8 no
C5 . C4 H41 121.4 no
C4 . C5 C6 121(2) yes
C4 . C5 H51 120.6 no
C6 . C5 H51 118.7 no
C5 . C6 C7 122.9(17) yes
C5 . C6 H61 117.9 no
C7 . C6 H61 119.2 no
C6 . C7 C8 115.1(16) yes
C6 . C7 C10 112.9(18) yes
C8 . C7 C10 131.9(17) yes
C3 . C8 C7 122.2(15) yes
C3 . C8 O9 117.8(13) yes
C7 . C8 O9 120.0(15) yes
C8 . O9 Gd3 126.8(10) yes
C8 . O9 Gd1 134.6(9) yes
Gd3 . O9 Gd1 98.2(3) yes
C7 . C10 O11 125(2) yes
C7 . C10 H101 119.8 no
O11 . C10 H101 115.2 no
Gd1 . O11 C10 133.0(16) yes
O22 . C21 H211 109.7 no
O22 . C21 H212 111.0 no
H211 . C21 H212 109.5 no
O22 . C21 H213 107.7 no
H211 . C21 H213 109.5 no
H212 . C21 H213 109.5 no
Gd2 . O22 C21 126.2(16) yes
Gd2 . O22 C23 119.2(10) yes
C21 . O22 C23 114.6(17) yes
O22 . C23 C24 124.1(19) yes
O22 . C23 C28 111.2(15) yes
C24 . C23 C28 124.6(20) yes
C23 . C24 C25 119.4(20) yes
C23 . C24 H241 123.5 no
C25 . C24 H241 117.1 no
C24 . C25 C26 116.4(18) yes
C24 . C25 H251 123.8 no
C26 . C25 H251 119.7 no
C25 . C26 C27 123(2) yes
C25 . C26 H261 118.5 no
C27 . C26 H261 118.0 no
C26 . C27 C28 117.2(17) yes
C26 . C27 C30 119.3(19) yes
C28 . C27 C30 123.4(14) yes
C27 . C28 C23 118.7(14) yes
C27 . C28 O29 120.0(13) yes
C23 . C28 O29 121.0(16) yes
C28 . O29 Gd2 125.3(10) yes
C28 . O29 Gd3 135.5(10) yes
Gd2 . O29 Gd3 99.1(3) yes
C27 . C30 O31 136(2) yes
C27 . C30 H301 114.5 no
O31 . C30 H301 109.4 no
Gd3 . O31 C30 128.7(16) yes
O42 . C41 H413 109.5 no
O42 . C41 H411 113.7 no
H413 . C41 H411 107.0 no
O42 . C41 H412 109.6 no
H413 . C41 H412 107.7 no
H411 . C41 H412 109.2 no
Gd1 . O42 C41 133.1(19) yes
Gd1 . O42 C43 110.7(11) yes
C41 . O42 C43 115.6(19) yes
O42 . C43 C44 127(2) yes
O42 . C43 C48 113(2) yes
C44 . C43 C48 118(3) yes
C43 . C44 C45 111(2) yes
C43 . C44 H441 119.0 no
C45 . C44 H441 130.3 no
C44 . C45 C46 127(3) yes
C44 . C45 H451 111.2 no
C46 . C45 H451 121.8 no
C45 . C46 C47 122(3) yes
C45 . C46 H461 120.5 no
C47 . C46 H461 117.3 no
C46 . C47 C48 114(3) yes
C46 . C47 C50 119(3) yes
C48 . C47 C50 127(2) yes
C47 . C48 C43 127(2) yes
C47 . C48 O49 115.2(17) yes
C43 . C48 O49 118(2) yes
C48 . O49 Gd1 127.3(11) yes
C48 . O49 Gd2 133.5(11) yes
Gd1 . O49 Gd2 99.2(5) yes
C47 . C50 Gd2 101.1(17) yes
C47 . C50 O51 135(3) yes
Gd2 . C50 O51 33.5(14) yes
C47 . C50 H501 113.6 no
Gd2 . C50 H501 145.3 no
O51 . C50 H501 111.8 no
Gd2 . O51 C50 132.1(20) yes
O62 . N61 O63 119.4(12) yes
O62 . N61 O64 121.5(16) yes
O63 . N61 O64 119.0(15) yes
Gd1 . O62 N61 97.3(9) yes
Gd1 . O63 N61 94.2(8) yes
O72 . N71 O73 116.8(12) yes
O72 . N71 O74 121.5(17) yes
O73 . N71 O74 121.7(15) yes
Gd2 . O72 N71 103.2(10) yes
Gd2 . O73 N71 93.2(8) yes
O82 . N81 O83 112.1(13) yes
O82 . N81 O84 125.7(17) yes
O83 . N81 O84 122.2(16) yes
Gd3 . O82 N81 100.6(10) yes
Gd3 . O83 N81 98.5(9) yes
O92 . N91 O93 122.1(15) yes
O92 . N91 O94 113.7(17) yes
O93 . N91 O94 124.1(16) yes
Gd3 . O92 N91 121.1(10) yes
Gd3 . O101 Gd2 96.4(3) yes
Gd3 . O101 Gd1 97.3(3) yes
Gd2 . O101 Gd1 99.1(3) yes
Gd3 . O101 H1011 119.7 no
Gd2 . O101 H1011 119.9 no
Gd1 . O101 H1011 119.4 no
Gd1 . O102 Gd2 97.5(3) yes
Gd1 . O102 Gd3 96.9(3) yes
Gd2 . O102 Gd3 96.7(3) yes
Gd1 . O102 H1021 119.8 no
Gd2 . O102 H1021 119.4 no
Gd3 . O102 H1021 121.2 no
Gd2 . O111 C112 139.9(11) yes
O111 . C112 O113 123.9(14) yes
O111 . C112 C114 119.9(14) yes
O113 . C112 C114 116.0(12) yes
C112 . O113 Cu1 115.3(8) yes
C112 . C114 C115 107.2(12) yes
C112 . C114 N118 109.0(13) yes
C115 . C114 N118 117.0(16) yes
C112 . C114 H1141 109.3 no
C115 . C114 H1141 105.8 no
N118 . C114 H1141 108.3 no
C114 . C115 C116 113.6(16) yes
C114 . C115 C117 107.2(15) yes
C116 . C115 C117 114.6(20) yes
C114 . C115 H1151 108.5 no
C116 . C115 H1151 103.9 no
C117 . C115 H1151 108.7 no
C115 . C116 H1161 112.1 no
C115 . C116 H1163 108.5 no
H1161 . C116 H1163 107.9 no
C115 . C116 H1162 109.9 no
H1161 . C116 H1162 109.5 no
H1163 . C116 H1162 108.9 no
C115 . C117 H1172 106.4 no
C115 . C117 H1171 112.5 no
H1172 . C117 H1171 108.9 no
C115 . C117 H1173 111.0 no
H1172 . C117 H1173 108.5 no
H1171 . C117 H1173 109.4 no
C114 . N118 Cu1 112.2(11) yes
C114 . N118 H1181 109.4 no
Cu1 . N118 H1181 109.4 no
C114 . N118 H1182 108.6 no
Cu1 . N118 H1182 109.0 no
H1181 . N118 H1182 108.1 no
Cu1 . O121 C122 115.4(9) yes
O121 . C122 O123 123.9(14) yes
O121 . C122 C124 117.4(13) yes
O123 . C122 C124 118.7(15) yes
Gd1 1_655 O123 C122 144.9(11) yes
C122 . C124 C125 112.4(20) yes
C122 . C124 N128 111.1(16) yes
C125 . C124 N128 107(2) yes
C122 . C124 H1241 107.4 no
C125 . C124 H1241 113.8 no
N128 . C124 H1241 104.6 no
C124 . C125 C126 115(2) yes
C124 . C125 C127 102(3) yes
C126 . C125 C127 131(3) yes
C124 . C125 H1251 101.2 no
C126 . C125 H1251 97.3 no
C127 . C125 H1251 106.1 no
C125 . C126 H1261 110.1 no
C125 . C126 H1262 109.0 no
H1261 . C126 H1262 109.5 no
C125 . C126 H1263 109.3 no
H1261 . C126 H1263 109.5 no
H1262 . C126 H1263 109.5 no
C125 . C127 H1272 106.4 no
C125 . C127 H1273 118.5 no
H1272 . C127 H1273 107.1 no
C125 . C127 H1271 107.6 no
H1272 . C127 H1271 109.7 no
H1273 . C127 H1271 107.4 no
C124 . N128 Cu1 109.0(11) yes
C124 . N128 H1281 110.3 no
Cu1 . N128 H1281 110.4 no
C124 . N128 H1282 109.3 no
Cu1 . N128 H1282 109.7 no
H1281 . N128 H1282 108.2 no
Cu1 . O131 C132 128.0(14) yes
Cu1 . O131 H1313 107.8 no
C132 . O131 H1313 118.0 no
O131 . C132 H1321 107.2 no
O131 . C132 H1322 105.5 no
H1321 . C132 H1322 109.3 no
O131 . C132 H1323 116.9 no
H1321 . C132 H1323 109.0 no
H1322 . C132 H1323 108.8 no
O202 . C201 H2011 106.2 no
O202 . C201 H2012 106.2 no
H2011 . C201 H2012 108.0 no
O202 . C201 H2013 117.6 no
H2011 . C201 H2013 110.1 no
H2012 . C201 H2013 108.4 no
Gd13 . O202 C201 129.1(15) yes
Gd13 . O202 C203 119.4(13) yes
C201 . O202 C203 110.3(18) yes
O202 . C203 C204 128(2) yes
O202 . C203 C208 111.6(18) yes
C204 . C203 C208 121(2) yes
C203 . C204 C205 117(2) yes
C203 . C204 H2041 121.0 no
C205 . C204 H2041 122.0 no
C204 . C205 C206 124.4(18) yes
C204 . C205 H2051 117.8 no
C206 . C205 H2051 117.8 no
C205 . C206 C207 118(2) yes
C205 . C206 H2061 121.9 no
C207 . C206 H2061 119.9 no
C206 . C207 C208 119(2) yes
C206 . C207 C210 113(2) yes
C208 . C207 C210 128.7(17) yes
C207 . C208 C203 120.8(17) yes
C207 . C208 O209 121.6(19) yes
C203 . C208 O209 117.6(20) yes
C208 . O209 Gd13 129.4(15) yes
C208 . O209 Gd11 131.5(14) yes
Gd13 . O209 Gd11 98.2(4) yes
C207 . C210 O211 126(2) yes
C207 . C210 H2101 117.0 no
O211 . C210 H2101 116.6 no
Gd11 . O211 C210 133(2) yes
O222 . C221 H2212 104.0 no
O222 . C221 H2213 116.2 no
H2212 . C221 H2213 108.5 no
O222 . C221 H2211 109.4 no
H2212 . C221 H2211 108.7 no
H2213 . C221 H2211 109.7 no
Gd12 . O222 C221 131.6(17) yes
Gd12 . O222 C223 120.2(13) yes
C221 . O222 C223 107.8(18) yes
O222 . C223 C224 128(2) yes
O222 . C223 C228 107.7(19) yes
C224 . C223 C228 124(3) yes
C223 . C224 C225 120(2) yes
C223 . C224 H2241 121.7 no
C225 . C224 H2241 118.8 no
C224 . C225 C226 121(2) yes
C224 . C225 H2251 118.6 no
C226 . C225 H2251 119.8 no
C225 . C226 C227 119(2) yes
C225 . C226 H2261 122.0 no
C227 . C226 H2261 119.3 no
C226 . C227 C228 115.2(18) yes
C226 . C227 C230 118(3) yes
C228 . C227 C230 126(2) yes
C223 . C228 C227 121.0(18) yes
C223 . C228 O229 119.2(18) yes
C227 . C228 O229 119.9(15) yes
C228 . O229 Gd13 132.3(11) yes
C228 . O229 Gd12 127.7(11) yes
Gd13 . O229 Gd12 99.8(5) yes
C227 . C230 O231 132(4) yes
C227 . C230 H2301 115.3 no
O231 . C230 H2301 112.6 no
Gd13 . O231 C230 133(3) yes
O242 . C241 H2411 105.1 no
O242 . C241 H2413 107.7 no
H2411 . C241 H2413 110.0 no
O242 . C241 H2412 115.7 no
H2411 . C241 H2412 109.1 no
H2413 . C241 H2412 109.2 no
Gd11 . O242 C241 128.9(17) yes
Gd11 . O242 C243 122.2(11) yes
C241 . O242 C243 108.8(19) yes
O242 . C243 C244 127.4(17) yes
O242 . C243 C248 108.9(16) yes
C244 . C243 C248 123.7(19) yes
C243 . C244 C245 116.3(19) yes
C243 . C244 H2441 120.9 no
C245 . C244 H2441 122.7 no
C244 . C245 C246 120.4(20) yes
C244 . C245 H2451 116.7 no
C246 . C245 H2451 122.5 no
C245 . C246 C247 122(2) yes
C245 . C246 H2461 117.6 no
C247 . C246 H2461 119.9 no
C246 . C247 C248 120.5(18) yes
C246 . C247 C250 110.5(18) yes
C248 . C247 C250 128.4(19) yes
C243 . C248 C247 115.2(16) yes
C243 . C248 O249 120(2) yes
C247 . C248 O249 123.0(18) yes
C248 . O249 Gd11 125.8(12) yes
C248 . O249 Gd12 130.8(11) yes
Gd11 . O249 Gd12 99.6(4) yes
C247 . C250 O251 118(2) yes
C247 . C250 H2501 122.3 no
O251 . C250 H2501 119.8 no
Gd12 . O251 C250 139.4(18) yes
O262 . N261 O263 116.3(17) yes
O262 . N261 O264 124.7(19) yes
O263 . N261 O264 118(3) yes
Gd11 . O262 N261 94.0(11) yes
Gd11 . O263 N261 98.6(15) yes
O272 . N271 O273 117.0(14) yes
O272 . N271 O274 121.4(16) yes
O273 . N271 O274 121.6(17) yes
Gd12 . O272 N271 101.1(10) yes
Gd12 . O273 N271 93.2(10) yes
O282 . N281 O283 119.8(5) yes
O282 . N281 O284 120.3(5) yes
O283 . N281 O284 119.9(7) yes
Gd13 . O282 N281 99.2(7) yes
Gd13 . O283 N281 92.4(7) yes
Gd13 . O291 H2911 107.1 no
Gd13 . O301 Gd12 97.7(4) yes
Gd13 . O301 Gd11 96.1(3) yes
Gd12 . O301 Gd11 98.8(3) yes
Gd13 . O301 H3011 118.7 no
Gd12 . O301 H3011 120.1 no
Gd11 . O301 H3011 120.3 no
Gd11 . O302 Gd12 96.1(4) yes
Gd11 . O302 Gd13 95.8(4) yes
Gd12 . O302 Gd13 98.4(4) yes
Gd11 . O302 H3021 119.4 no
Gd12 . O302 H3021 119.7 no
Gd13 . O302 H3021 121.8 no
Gd12 . O311 C312 143.6(11) yes
O311 . C312 O313 125.5(16) yes
O311 . C312 C314 116.8(16) yes
O313 . C312 C314 117.6(17) yes
C312 . O313 Cu11 115.7(11) yes
C312 . C314 C315 110.9(15) yes
C312 . C314 N318 107.3(13) yes
C315 . C314 N318 115.4(19) yes
C312 . C314 H3141 107.1 no
C315 . C314 H3141 109.2 no
N318 . C314 H3141 106.5 no
C314 . C315 C316 108.6(18) yes
C314 . C315 C317 115.0(18) yes
C316 . C315 C317 106(3) yes
C314 . C315 H3151 107.7 no
C316 . C315 H3151 108.6 no
C317 . C315 H3151 110.6 no
C315 . C316 H3161 110.5 no
C315 . C316 H3163 108.6 no
H3161 . C316 H3163 107.1 no
C315 . C316 H3162 111.6 no
H3161 . C316 H3162 110.8 no
H3163 . C316 H3162 108.0 no
C315 . C317 H3172 113.5 no
C315 . C317 H3171 106.3 no
H3172 . C317 H3171 108.5 no
C315 . C317 H3173 112.2 no
H3172 . C317 H3173 108.1 no
H3171 . C317 H3173 108.0 no
C314 . N318 Cu11 111.6(11) yes
C314 . N318 H3181 109.8 no
Cu11 . N318 H3181 109.4 no
C314 . N318 H3182 109.3 no
Cu11 . N318 H3182 108.9 no
H3181 . N318 H3182 107.8 no
Cu11 . O321 C322 116.1(15) yes
O321 . C322 O323 125(2) yes
O321 . C322 C324 117.2(17) yes
O323 . C322 C324 118(2) yes
Gd11 1_655 O323 C322 137.3(14) yes
C322 . C324 C325 110.5(20) yes
C322 . C324 N328 110.4(18) yes
C325 . C324 N328 110.8(18) yes
C322 . C324 H3241 106.2 no
C325 . C324 H3241 107.0 no
N328 . C324 H3241 111.8 no
C324 . C325 C326 118(2) yes
C324 . C325 C327 114(2) yes
C326 . C325 C327 109(3) yes
C324 . C325 H3251 108.7 no
C326 . C325 H3251 99.6 no
C327 . C325 H3251 105.6 no
C325 . C326 H3262 115.8 no
C325 . C326 H3261 110.9 no
H3262 . C326 H3261 109.4 no
C325 . C326 H3263 101.8 no
H3262 . C326 H3263 109.1 no
H3261 . C326 H3263 109.6 no
C325 . C327 H3272 113.3 no
C325 . C327 H3273 107.9 no
H3272 . C327 H3273 108.9 no
C325 . C327 H3271 110.5 no
H3272 . C327 H3271 107.7 no
H3273 . C327 H3271 108.5 no
C324 . N328 Cu11 108.6(14) yes
C324 . N328 H3281 110.2 no
Cu11 . N328 H3281 110.5 no
C324 . N328 H3282 109.8 no
Cu11 . N328 H3282 110.2 no
H3281 . N328 H3282 107.4 no
Cu11 . O331 H3311 154.9 no
Cu11 . O331 H3312 98.7 no
H3311 . O331 H3312 106.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O123 1_455 2.373(11) yes
Gd1 O9 . 2.315(10) yes
Gd1 O11 . 2.379(13) yes
Gd1 O42 . 2.612(15) yes
Gd1 O49 . 2.366(13) yes
Gd1 O62 . 2.541(10) yes
Gd1 O63 . 2.623(10) yes
Gd1 O101 . 2.354(9) yes
Gd1 O102 . 2.397(8) yes
Gd2 O22 . 2.537(15) yes
Gd2 O29 . 2.329(10) yes
Gd2 O49 . 2.353(12) yes
Gd2 C50 . 3.19(3) yes
Gd2 O51 . 2.375(16) yes
Gd2 O72 . 2.479(12) yes
Gd2 O73 . 2.697(10) yes
Gd2 O101 . 2.367(9) yes
Gd2 O102 . 2.384(8) yes
Gd2 O111 . 2.413(10) yes
Gd3 O2 . 2.607(16) yes
Gd3 O9 . 2.391(9) yes
Gd3 O29 . 2.327(10) yes
Gd3 O31 . 2.364(10) yes
Gd3 O82 . 2.508(12) yes
Gd3 O83 . 2.542(12) yes
Gd3 O92 . 2.457(11) yes
Gd3 O101 . 2.386(9) yes
Gd3 O102 . 2.358(9) yes
Gd11 O323 1_455 2.369(11) yes
Gd11 O209 . 2.332(16) yes
Gd11 O211 . 2.406(12) yes
Gd11 O242 . 2.568(16) yes
Gd11 O249 . 2.365(13) yes
Gd11 O262 . 2.622(13) yes
Gd11 O263 . 2.519(16) yes
Gd11 O301 . 2.352(10) yes
Gd11 O302 . 2.418(10) yes
Gd12 O222 . 2.533(16) yes
Gd12 O229 . 2.345(14) yes
Gd12 O249 . 2.317(12) yes
Gd12 O251 . 2.393(13) yes
Gd12 O272 . 2.523(13) yes
Gd12 O273 . 2.689(13) yes
Gd12 O301 . 2.362(9) yes
Gd12 O302 . 2.392(11) yes
Gd12 O311 . 2.412(13) yes
Gd13 O202 . 2.584(16) yes
Gd13 O209 . 2.352(16) yes
Gd13 O229 . 2.350(14) yes
Gd13 O231 . 2.313(18) yes
Gd13 O282 . 2.539(17) yes
Gd13 O283 . 2.696(17) yes
Gd13 O291 . 2.52(2) yes
Gd13 O301 . 2.408(11) yes
Gd13 O302 . 2.352(11) yes
Cu1 O113 . 1.956(9) yes
Cu1 N118 . 1.963(14) yes
Cu1 O121 . 1.935(8) yes
Cu1 N128 . 2.031(16) yes
Cu1 O131 . 2.338(14) yes
Cu11 O313 . 1.957(13) yes
Cu11 N318 . 1.920(14) yes
Cu11 O321 . 1.999(15) yes
Cu11 N328 . 1.96(2) yes
Cu11 O331 . 2.87(2) yes
C1 O2 . 1.41(2) yes
C1 H11 . 0.980 no
C1 H13 . 0.974 no
C1 H12 . 0.968 no
O2 C3 . 1.43(2) yes
C3 C4 . 1.38(3) yes
C3 C8 . 1.42(2) yes
C4 C5 . 1.42(3) yes
C4 H41 . 0.953 no
C5 C6 . 1.36(4) yes
C5 H51 . 0.944 no
C6 C7 . 1.46(3) yes
C6 H61 . 0.952 no
C7 C8 . 1.37(2) yes
C7 C10 . 1.33(3) yes
C8 O9 . 1.317(18) yes
C10 O11 . 1.21(3) yes
C10 H101 . 0.962 no
C21 O22 . 1.33(3) yes
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C21 H213 . 0.950 no
O22 C23 . 1.44(2) yes
C23 C24 . 1.36(3) yes
C23 C28 . 1.31(2) yes
C24 C25 . 1.41(3) yes
C24 H241 . 0.933 no
C25 C26 . 1.34(3) yes
C25 H251 . 0.944 no
C26 C27 . 1.41(2) yes
C26 H261 . 0.932 no
C27 C28 . 1.40(2) yes
C27 C30 . 1.39(3) yes
C28 O29 . 1.369(16) yes
C30 O31 . 1.176(19) yes
C30 H301 . 0.953 no
C41 O42 . 1.37(3) yes
C41 H413 . 0.995 no
C41 H411 . 0.977 no
C41 H412 . 0.963 no
O42 C43 . 1.61(4) yes
C43 C44 . 1.44(3) yes
C43 C48 . 1.28(3) yes
C44 C45 . 1.55(4) yes
C44 H441 . 0.965 no
C45 C46 . 1.19(4) yes
C45 H451 . 0.944 no
C46 C47 . 1.37(3) yes
C46 H461 . 0.979 no
C47 C48 . 1.47(3) yes
C47 C50 . 1.32(4) yes
C48 O49 . 1.38(2) yes
C50 O51 . 1.06(3) yes
C50 H501 . 0.988 no
N61 O62 . 1.260(18) yes
N61 O63 . 1.227(18) yes
N61 O64 . 1.255(17) yes
N71 O72 . 1.229(19) yes
N71 O73 . 1.19(2) yes
N71 O74 . 1.283(16) yes
N81 O82 . 1.243(18) yes
N81 O83 . 1.26(2) yes
N81 O84 . 1.211(17) yes
N91 O92 . 1.34(2) yes
N91 O93 . 1.21(2) yes
N91 O94 . 1.30(2) yes
O101 H1011 . 0.964 no
O102 H1021 . 0.964 no
O111 C112 . 1.220(17) yes
C112 O113 . 1.292(19) yes
C112 C114 . 1.57(2) yes
C114 C115 . 1.57(3) yes
C114 N118 . 1.44(2) yes
C114 H1141 . 0.996 no
C115 C116 . 1.40(3) yes
C115 C117 . 1.54(2) yes
C115 H1151 . 0.992 no
C116 H1161 . 0.976 no
C116 H1163 . 0.991 no
C116 H1162 . 0.976 no
C117 H1172 . 0.982 no
C117 H1171 . 0.968 no
C117 H1173 . 0.970 no
N118 H1181 . 0.954 no
N118 H1182 . 0.963 no
O121 C122 . 1.276(18) yes
C122 O123 . 1.240(17) yes
C122 C124 . 1.50(2) yes
C124 C125 . 1.54(4) yes
C124 N128 . 1.46(2) yes
C124 H1241 . 1.005 no
C125 C126 . 1.52(5) yes
C125 C127 . 1.437(18) yes
C125 H1251 . 0.994 no
C126 H1261 . 0.950 no
C126 H1262 . 0.950 no
C126 H1263 . 0.950 no
C127 H1272 . 0.977 no
C127 H1273 . 0.996 no
C127 H1271 . 0.967 no
N128 H1281 . 0.951 no
N128 H1282 . 0.964 no
O131 C132 . 1.43(3) yes
O131 H1313 . 0.970 no
C132 H1321 . 0.958 no
C132 H1322 . 0.970 no
C132 H1323 . 0.964 no
C201 O202 . 1.358(16) yes
C201 H2011 . 0.976 no
C201 H2012 . 0.995 no
C201 H2013 . 0.969 no
O202 C203 . 1.46(3) yes
C203 C204 . 1.44(3) yes
C203 C208 . 1.35(3) yes
C204 C205 . 1.32(3) yes
C204 H2041 . 0.953 no
C205 C206 . 1.36(4) yes
C205 H2051 . 0.950 no
C206 C207 . 1.41(2) yes
C206 H2061 . 0.948 no
C207 C208 . 1.38(3) yes
C207 C210 . 1.52(4) yes
C208 O209 . 1.366(19) yes
C210 O211 . 1.11(3) yes
C210 H2101 . 0.955 no
C221 O222 . 1.37(3) yes
C221 H2212 . 0.986 no
C221 H2213 . 0.969 no
C221 H2211 . 0.963 no
O222 C223 . 1.54(3) yes
C223 C224 . 1.29(3) yes
C223 C228 . 1.36(3) yes
C224 C225 . 1.34(4) yes
C224 H2241 . 0.956 no
C225 C226 . 1.36(3) yes
C225 H2251 . 0.954 no
C226 C227 . 1.49(3) yes
C226 H2261 . 0.951 no
C227 C228 . 1.34(3) yes
C227 C230 . 1.45(3) yes
C228 O229 . 1.40(2) yes
C230 O231 . 1.09(3) yes
C230 H2301 . 0.965 no
C241 O242 . 1.38(2) yes
C241 H2411 . 0.965 no
C241 H2413 . 0.966 no
C241 H2412 . 0.980 no
O242 C243 . 1.39(2) yes
C243 C244 . 1.39(3) yes
C243 C248 . 1.43(3) yes
C244 C245 . 1.53(3) yes
C244 H2441 . 0.949 no
C245 C246 . 1.25(3) yes
C245 H2451 . 0.951 no
C246 C247 . 1.46(3) yes
C246 H2461 . 0.960 no
C247 C248 . 1.41(3) yes
C247 C250 . 1.47(3) yes
C248 O249 . 1.33(2) yes
C250 O251 . 1.18(3) yes
C250 H2501 . 0.945 no
N261 O262 . 1.30(3) yes
N261 O263 . 1.31(2) yes
N261 O264 . 1.24(2) yes
N271 O272 . 1.26(2) yes
N271 O273 . 1.257(19) yes
N271 O274 . 1.220(19) yes
N281 O282 . 1.251(15) yes
N281 O283 . 1.217(15) yes
N281 O284 . 1.291(15) yes
O291 H2911 . 0.988 no
O301 H3011 . 0.963 no
O302 H3021 . 0.963 no
O311 C312 . 1.25(2) yes
C312 O313 . 1.25(2) yes
C312 C314 . 1.53(2) yes
C314 C315 . 1.55(3) yes
C314 N318 . 1.52(2) yes
C314 H3141 . 1.001 no
C315 C316 . 1.54(3) yes
C315 C317 . 1.44(4) yes
C315 H3151 . 1.005 no
C316 H3161 . 0.976 no
C316 H3163 . 1.004 no
C316 H3162 . 0.962 no
C317 H3172 . 0.976 no
C317 H3171 . 0.979 no
C317 H3173 . 0.974 no
N318 H3181 . 0.955 no
N318 H3182 . 0.966 no
O321 C322 . 1.21(3) yes
C322 O323 . 1.23(2) yes
C322 C324 . 1.52(3) yes
C324 C325 . 1.56(3) yes
C324 N328 . 1.51(3) yes
C324 H3241 . 1.005 no
C325 C326 . 1.40(4) yes
C325 C327 . 1.46(4) yes
C325 H3251 . 1.001 no
C326 H3262 . 0.983 no
C326 H3261 . 0.976 no
C326 H3263 . 0.971 no
C327 H3272 . 0.980 no
C327 H3273 . 0.963 no
C327 H3271 . 0.983 no
N328 H3281 . 0.959 no
N328 H3282 . 0.965 no
O331 H3311 . 0.972 no
O331 H3312 . 0.998 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 H41 O72 2_545 159 0.95 2.38 3.29(3) yes
C46 H461 O82 2_555 132 0.98 2.58 3.31(3) yes
C127 H1271 C204 2_545 137 0.97 2.55 3.32(3) yes
C204 H2041 O63 2_555 157 0.95 2.58 3.48(3) yes
C224 H2241 O83 2_556 145 0.96 2.55 3.38(3) yes
C250 H2501 O62 1_556 159 0.94 2.47 3.37(3) yes
O102 H1021 O121 1_455 145 0.96 1.94 2.79(3) yes
O101 H1011 O113 . 145 0.96 1.91 2.76(3) yes
O301 H3011 O313 . 142 0.96 2.09 2.91(3) yes
O302 H3021 O321 1_455 129 0.96 2.59 3.28(3) yes
N128 H1281 O63 . 139.3 0.951 2.452 3.23(3) yes
N128 H1281 O64 . 160.3 0.951 2.335 3.25(3) yes
N128 H1282 O93 . 131.4 0.96 2.400 3.12(3) yes
N118 H1181 O73 1_655 162.0 0.954 2.422 3.34(3) yes
N118 H1181 O74 1_655 144.3 0.954 2.394 3.22(3) yes
N318 H3181 O273 1_655 160.1 0.955 2.538 3.45(3) yes
N318 H3181 O274 1_655 146.8 0.955 2.392 3.23(3) yes
N328 H3281 O284 . 170.5 0.96 2.491 3.44(3) yes
N328 H3282 O264 . 148.2 0.97 2.25 3.11(3) yes
