#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108315.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_7108315
loop_
_publ_author_name
'Cheng He'
'Xiao Wu'
'Jichuan Kong'
'Tao liu'
'Xiaolin Zhang'
'Chunying Duan'
_publ_section_title
;
 A hexanuclear gadolinium-organic octahedron as a sensitive MRI contrast
 agent for selectively imaging glucosamine in aqueous media
;
_journal_name_full               Chem.Commun.
_journal_page_first              9290
_journal_paper_doi               10.1039/c2cc33177b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C116 H128 Cl6 Gd6 N48 O66'
_chemical_formula_weight         4406.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   30.9426(5)
_cell_length_b                   30.9426(5)
_cell_length_c                   35.5088(13)
_cell_measurement_temperature    180(2)
_cell_volume                     29442.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1942
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            41434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.6710
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13044
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         11487
_refine_ls_number_restraints     1278
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                3068
_reflns_number_total             11487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33177b.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7108315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.21264(2) 0.16649(3) 0.630812(17) 0.0671(2) Uani 1 1 d . . .
Gd2 Gd 0.04727(3) 0.21313(3) 0.871523(19) 0.0997(3) Uani 1 1 d . . .
O1 O 0.1910(3) 0.1604(3) 0.6972(2) 0.081(3) Uani 1 1 d . D .
O2 O 0.1676(4) 0.0177(4) 0.8334(2) 0.108(4) Uani 1 1 d . . .
O3 O 0.0923(3) 0.1744(3) 0.8495(2) 0.102(3) Uani 1 1 d . D .
N12 N 0.2114(4) 0.0965(4) 0.6669(3) 0.079(3) Uani 1 1 d . D .
N13 N 0.1947(4) 0.0915(5) 0.7047(3) 0.093(4) Uani 1 1 d . . .
H13A H 0.1921 0.0678 0.7189 0.111 Uiso 1 1 calc R D .
N22 N 0.1179(5) -0.0092(5) 0.8948(3) 0.126(5) Uani 1 1 d . . .
N23 N 0.1154(5) 0.0287(5) 0.8735(3) 0.129(5) Uani 1 1 d . . .
H23A H 0.0982 0.0424 0.8797 0.155 Uiso 1 1 calc R . .
N32 N 0.0737(5) 0.2231(5) 0.8036(3) 0.104(4) Uani 1 1 d . B .
N33 N 0.0953(5) 0.1998(4) 0.7891(3) 0.091(4) Uani 1 1 d . . .
O4 O 0.1334(3) 0.0941(3) 0.6252(2) 0.077(3) Uani 1 1 d . D .
N42 N 0.1381(4) 0.1767(4) 0.6398(3) 0.080(3) Uani 1 1 d . C .
N43 N 0.0908(4) 0.1345(4) 0.6383(3) 0.077(4) Uani 1 1 d . . .
C11 C 0.2473(6) 0.1162(6) 0.5573(4) 0.106(5) Uani 1 1 d . . .
H11A H 0.2502 0.1434 0.5440 0.127 Uiso 1 1 calc R D .
C12 C 0.2561(7) 0.0816(7) 0.5398(5) 0.143(8) Uani 1 1 d . D .
H12A H 0.2637 0.0856 0.5142 0.172 Uiso 1 1 calc R . .
C13 C 0.2544(7) 0.0406(7) 0.5581(6) 0.149(8) Uani 1 1 d . . .
H13B H 0.2602 0.0179 0.5451 0.179 Uiso 1 1 calc R D .
C14 C 0.2433(7) 0.0349(7) 0.5977(4) 0.155(8) Uani 1 1 d . D .
H14A H 0.2421 0.0094 0.6124 0.186 Uiso 1 1 calc R . .
C15 C 0.2347(6) 0.0715(7) 0.6116(4) 0.102(6) Uani 1 1 d . . .
N11 N 0.2348(5) 0.1103(4) 0.5935(4) 0.104(4) Uani 1 1 d . D .
C16 C 0.2218(5) 0.0642(6) 0.6516(4) 0.096(5) Uani 1 1 d . D .
H16A H 0.2210 0.0382 0.6654 0.115 Uiso 1 1 calc R . .
C17 C 0.1831(5) 0.1253(6) 0.7173(4) 0.084(5) Uani 1 1 d . D .
C18 C 0.1665(4) 0.1182(5) 0.7569(4) 0.073(4) Uani 1 1 d . . .
C19 C 0.1659(5) 0.0840(5) 0.7819(3) 0.074(4) Uani 1 1 d . D .
H19A H 0.1797 0.0645 0.7750 0.088 Uiso 1 1 calc R . .
C21 C 0.1084(7) -0.1297(5) 0.9480(6) 0.132(6) Uani 0.50 1 d PDU A 1
H21A H 0.1269 -0.1445 0.9409 0.158 Uiso 0.50 1 calc PR A 1
C22 C 0.0720(6) -0.1504(10) 0.9763(7) 0.142(5) Uani 0.50 1 d PDU A 1
H22B H 0.0630 -0.1823 0.9845 0.170 Uiso 0.50 1 calc PR A 1
C23 C 0.0478(8) -0.1272(8) 0.9931(9) 0.142(6) Uani 0.50 1 d PDU A 1
H23B H 0.0332 -0.1361 1.0168 0.170 Uiso 0.50 1 calc PR A 1
C24 C 0.0476(6) -0.0894(10) 0.9715(6) 0.137(6) Uani 0.50 1 d PDU A 1
H24A H 0.0227 -0.0811 0.9732 0.165 Uiso 0.50 1 calc PR A 1
C25 C 0.0883(4) -0.0655(6) 0.9469(4) 0.139(4) Uani 1 1 d DU . .
N21 N 0.1156(4) -0.0857(4) 0.9310(3) 0.139(4) Uani 1 1 d DU . .
C21' C 0.1172(9) -0.1230(7) 0.9523(6) 0.132(6) Uani 0.50 1 d PDU A 2
H21B H 0.1356 -0.1372 0.9435 0.158 Uiso 0.50 1 calc PR A 2
C22' C 0.0914(7) -0.1393(10) 0.9865(7) 0.139(5) Uani 0.50 1 d PDU A 2
H22C H 0.0855 -0.1689 0.9977 0.167 Uiso 0.50 1 calc PR A 2
C23' C 0.0749(9) -0.1091(9) 1.0031(9) 0.139(6) Uani 0.50 1 d PDU A 2
H23C H 0.0672 -0.1133 1.0286 0.167 Uiso 0.50 1 calc PR A 2
C24' C 0.0692(10) -0.0729(11) 0.9836(4) 0.131(6) Uani 0.50 1 d PDU A 2
H24B H 0.0545 -0.0557 0.9938 0.157 Uiso 0.50 1 calc PR A 2
C26 C 0.0926(7) -0.0232(7) 0.9257(4) 0.154(8) Uani 1 1 d . A .
H26A H 0.0770 -0.0061 0.9345 0.185 Uiso 1 1 calc R . .
C27 C 0.1437(6) 0.0398(6) 0.8426(4) 0.091(5) Uani 1 1 d . D .
C28 C 0.1448(6) 0.0783(6) 0.8172(4) 0.089(5) Uani 1 1 d . . .
C29 C 0.1271(5) 0.1070(6) 0.8274(3) 0.093(5) Uani 1 1 d . D .
H29A H 0.1151 0.1038 0.8519 0.112 Uiso 1 1 calc R . .
C31 C 0.0151(6) 0.3055(6) 0.8437(6) 0.120(5) Uani 0.50 1 d PDU B 1
H31A H 0.0145 0.3076 0.8698 0.144 Uiso 0.50 1 calc PR B 1
C32 C 0.0053(9) 0.3390(8) 0.8254(5) 0.119(5) Uani 0.50 1 d PDU B 1
H32A H -0.0121 0.3537 0.8354 0.143 Uiso 0.50 1 calc PR B 1
C33 C 0.0257(6) 0.3471(8) 0.7897(6) 0.119(5) Uani 0.50 1 d PDU B 1
H33B H 0.0260 0.3720 0.7748 0.143 Uiso 0.50 1 calc PR B 1
C34 C 0.0455(8) 0.3193(6) 0.7756(7) 0.117(5) Uani 0.50 1 d PDU B 1
H34A H 0.0635 0.3291 0.7532 0.141 Uiso 0.50 1 calc PR B 1
C35 C 0.0394(5) 0.2773(5) 0.7939(3) 0.118(4) Uani 1 1 d DU . .
N31 N 0.0255(4) 0.2697(4) 0.8312(3) 0.118(3) Uani 1 1 d DU B .
C31' C -0.0062(6) 0.2846(7) 0.8457(6) 0.116(5) Uani 0.50 1 d PDU B 2
H31B H -0.0174 0.2785 0.8705 0.139 Uiso 0.50 1 calc PR B 2
C32' C -0.0199(11) 0.3094(10) 0.8204(5) 0.124(5) Uani 0.50 1 d PDU B 2
H32B H -0.0399 0.3213 0.8301 0.149 Uiso 0.50 1 calc PR B 2
C33' C -0.0083(6) 0.3193(9) 0.7826(5) 0.120(5) Uani 0.50 1 d PDU B 2
H33C H -0.0190 0.3365 0.7672 0.144 Uiso 0.50 1 calc PR B 2
C34' C 0.0213(9) 0.3003(9) 0.7706(7) 0.119(5) Uani 0.50 1 d PDU B 2
H34B H 0.0295 0.3032 0.7452 0.142 Uiso 0.50 1 calc PR B 2
C36 C 0.0663(6) 0.2503(6) 0.7818(4) 0.112(4) Uani 1 1 d U B .
H36A H 0.0778 0.2541 0.7571 0.134 Uiso 1 1 calc R . .
C37 C 0.1013(5) 0.1741(6) 0.8143(5) 0.091(5) Uani 1 1 d U D .
C38 C 0.1250(5) 0.1425(6) 0.8038(4) 0.096(5) Uani 1 1 d U . .
C39 C 0.1486(5) 0.1490(5) 0.7662(4) 0.091(4) Uani 1 1 d U D .
H39A H 0.1511 0.1734 0.7495 0.109 Uiso 1 1 calc R . .
C41 C 0.2805(5) 0.2959(4) 0.6545(7) 0.104(5) Uani 0.50 1 d PDU C 1
H41A H 0.3082 0.2917 0.6526 0.125 Uiso 0.50 1 calc PR C 1
C42 C 0.2873(5) 0.3433(6) 0.6654(8) 0.111(5) Uani 0.50 1 d PDU C 1
H42A H 0.3195 0.3697 0.6689 0.133 Uiso 0.50 1 calc PR C 1
C43 C 0.2463(5) 0.3516(7) 0.6711(8) 0.111(6) Uani 0.50 1 d PDU C 1
H43B H 0.2500 0.3824 0.6777 0.133 Uiso 0.50 1 calc PR C 1
C44 C 0.1993(8) 0.3077(5) 0.6657(7) 0.112(6) Uani 0.50 1 d PDU C 1
H44A H 0.1713 0.3088 0.6740 0.134 Uiso 0.50 1 calc PR C 1
C45 C 0.1906(4) 0.2623(4) 0.6489(4) 0.105(4) Uani 1 1 d DU . .
N41 N 0.2324(3) 0.2552(4) 0.6464(3) 0.100(3) Uani 1 1 d DU C .
C41' C 0.2816(5) 0.2950(5) 0.6394(8) 0.105(6) Uani 0.50 1 d PDU C 2
H41B H 0.3070 0.2899 0.6307 0.126 Uiso 0.50 1 calc PR C 2
C42' C 0.2886(6) 0.3434(6) 0.6471(8) 0.109(5) Uani 0.50 1 d PDU C 2
H42B H 0.3211 0.3697 0.6502 0.131 Uiso 0.50 1 calc PR C 2
C43' C 0.2487(5) 0.3538(8) 0.6501(8) 0.108(5) Uani 0.50 1 d PDU C 2
H43C H 0.2546 0.3862 0.6528 0.129 Uiso 0.50 1 calc PR C 2
C44' C 0.1994(8) 0.3121(4) 0.6486(8) 0.109(6) Uani 0.50 1 d PDU C 2
H44B H 0.1724 0.3175 0.6474 0.131 Uiso 0.50 1 calc PR C 2
C46 C 0.1428(5) 0.2194(5) 0.6475(4) 0.096(5) Uani 1 1 d . C .
H46A H 0.1146 0.2220 0.6522 0.115 Uiso 1 1 calc R . .
C47 C 0.0931(6) 0.0938(6) 0.6307(4) 0.078(5) Uani 1 1 d . D .
C48 C 0.0455(6) 0.0468(5) 0.6305(3) 0.079(4) Uani 1 1 d . . .
C49 C 0.0467(4) 0.0025(5) 0.6297(3) 0.068(4) Uani 1 1 d . . .
H49A H 0.0773 0.0038 0.6285 0.082 Uiso 1 1 calc R . .
N1 N 0.2233(9) 0.2184(9) 0.5584(7) 0.095(4) Uani 0.517(7) 1 d PU D 1
O11 O 0.1815(7) 0.1650(7) 0.5698(5) 0.094(4) Uani 0.517(7) 1 d PU D 1
O12 O 0.2591(7) 0.2193(6) 0.5793(5) 0.086(4) Uani 0.517(7) 1 d PU D 1
O13 O 0.2306(5) 0.2338(6) 0.5298(4) 0.073(4) Uani 0.517(7) 1 d PU D 1
O12W O 0.2903(10) 0.2007(11) 0.6610(7) 0.116(7) Uani 0.517(7) 1 d PU D 1
N1' N 0.3248(9) 0.2153(10) 0.6298(8) 0.109(5) Uani 0.483(7) 1 d PU D 2
O11' O 0.2980(11) 0.1992(13) 0.6507(8) 0.105(5) Uani 0.483(7) 1 d PU D 2
O12' O 0.3701(6) 0.2389(7) 0.6079(5) 0.100(5) Uani 0.483(7) 1 d PU D 2
O13' O 0.2911(7) 0.2169(7) 0.5957(6) 0.102(4) Uani 0.483(7) 1 d PU D 2
O11W O 0.1950(8) 0.1910(8) 0.5653(6) 0.089(5) Uani 0.483(7) 1 d PU D 2
N2 N 0.0038(10) 0.2222(9) 0.9343(6) 0.109(4) Uani 0.510(6) 1 d PU E 1
O21 O -0.0154(8) 0.2351(6) 0.9603(5) 0.124(5) Uani 0.510(6) 1 d PU E 1
O22 O -0.0246(9) 0.1949(7) 0.9180(6) 0.123(5) Uani 0.510(6) 1 d PU E 1
O23 O 0.0474(8) 0.2651(7) 0.9196(5) 0.112(4) Uani 0.510(6) 1 d PU E 1
O13W O 0.1310(8) 0.2779(6) 0.8680(5) 0.093(5) Uani 0.510(6) 1 d PU E 1
N2' N 0.1430(11) 0.3555(10) 0.8902(6) 0.108(5) Uani 0.490(6) 1 d PU E 2
O21' O 0.1284(10) 0.2995(8) 0.8762(6) 0.116(4) Uani 0.490(6) 1 d PU E 2
O22' O 0.1458(10) 0.3728(8) 0.9084(6) 0.153(7) Uani 0.490(6) 1 d PU E 2
O23' O 0.0827(8) 0.3013(7) 0.9031(5) 0.103(4) Uani 0.490(6) 1 d PU E 2
O14W O -0.0264(9) 0.2078(8) 0.8885(6) 0.137(6) Uani 0.490(6) 1 d PU E 2
N3 N 0.0357(3) 0.1607(4) 0.7075(2) 0.113(4) Uani 1 1 d DU . .
O31 O 0.0088(3) 0.1645(4) 0.7302(2) 0.116(3) Uani 1 1 d DU . .
O32 O 0.0791(3) 0.1770(4) 0.7139(2) 0.107(3) Uani 1 1 d DU . .
O33 O 0.0177(3) 0.1404(4) 0.6779(2) 0.119(3) Uani 1 1 d DU . .
N4 N 0.0645(3) 0.2882(4) 0.6756(4) 0.106(4) Uani 0.75 1 d PDU . .
O41 O 0.0988(4) 0.3126(5) 0.6958(3) 0.130(5) Uani 0.75 1 d PDU . .
O42 O 0.0258(4) 0.2878(5) 0.6779(4) 0.138(5) Uani 0.75 1 d PDU . .
O43 O 0.0659(5) 0.2590(5) 0.6546(4) 0.158(5) Uani 0.75 1 d PDU . .
N5 N 0.0000 0.0000 0.8826(8) 0.112(10) Uiso 0.75 3 d SPD . 2
O51 O -0.0409(3) -0.0045(6) 0.8838(5) 0.177(7) Uiso 0.75 1 d PD F 2
O6W O 0.0265(11) 0.015(4) 0.9892(11) 0.26(3) Uiso 0.50 1 d P . 2
O63 O 0.0322(8) -0.0563(8) 0.5384(6) 0.126(7) Uiso 0.50 1 d P G 2
C63 C -0.0287(16) -0.0846(15) 0.5236(12) 0.187(17) Uiso 0.50 1 d P G 2
O64 O 0.0682(9) -0.0748(9) 0.5349(6) 0.157(9) Uiso 0.50 1 d P H 1
C64 C 0.1138(10) -0.0817(10) 0.5517(8) 0.098(10) Uiso 0.50 1 d P H 1
O3W O 0.1900(7) 0.3077(7) 0.5591(5) 0.107(6) Uiso 0.50 1 d P . .
O66 O -0.1267(7) 0.2396(7) 0.8562(6) 0.115(7) Uiso 0.50 1 d P . .
C66 C -0.1217(18) 0.2313(18) 0.9009(14) 0.24(2) Uiso 0.50 1 d P . .
O65 O 0.2878(13) 0.1251(13) 0.8132(10) 0.281(17) Uiso 0.50 1 d P . .
C65 C 0.2832(13) 0.1688(13) 0.7817(10) 0.146(13) Uiso 0.50 1 d P . .
Cl1 Cl 0.0000 0.0000 0.7970(5) 0.429(16) Uiso 0.75 3 d SPD . .
Cl2 Cl 0.0163(3) 0.0571(3) 0.7374(2) 0.209(3) Uiso 0.75 1 d PD . .
C51 C 0.0000 0.0000 0.7504(5) 0.230(18) Uiso 1 3 d SD . .
Cl4 Cl 0.2250(6) 0.1341(7) 0.9063(6) 0.230(9) Uiso 0.33 1 d PD I .
Cl5 Cl 0.1498(7) 0.1238(8) 0.9238(8) 0.319(13) Uiso 0.33 1 d PD I .
Cl6 Cl 0.2203(13) 0.2278(8) 0.9294(11) 0.233(18) Uiso 0.17 1 d PD I 2
Cl6' Cl 0.2140(13) 0.2213(10) 0.8833(10) 0.240(19) Uiso 0.17 1 d PD I 1
C52 C 0.2028(8) 0.1729(6) 0.9100(9) 0.097(15) Uiso 0.33 1 d PD . .
O5W O 0.1225(6) 0.0220(6) 0.5521(4) 0.230(7) Uiso 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'
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'
Cl Cl 0.1484 0.1585 '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
O12W Gd1 O11 138.0(7) . .
O12W Gd1 O4 144.1(8) . .
O11 Gd1 O4 71.6(5) . .
O12W Gd1 O12 84.9(8) . .
O11 Gd1 O12 54.0(6) . .
O4 Gd1 O12 124.5(5) . .
O12W Gd1 O11' 10.8(11) . .
O11 Gd1 O11' 128.8(8) . .
O4 Gd1 O11' 145.3(9) . .
O12 Gd1 O11' 77.3(9) . .
O12W Gd1 O1 76.9(6) . .
O11 Gd1 O1 142.6(5) . .
O4 Gd1 O1 83.9(3) . .
O12 Gd1 O1 147.3(5) . .
O11' Gd1 O1 87.2(7) . .
O12W Gd1 O13' 58.9(8) . .
O11 Gd1 O13' 79.1(7) . .
O4 Gd1 O13' 141.6(5) . .
O12 Gd1 O13' 28.1(5) . .
O11' Gd1 O13' 50.1(9) . .
O1 Gd1 O13' 133.2(5) . .
O12W Gd1 N42 133.4(8) . .
O11 Gd1 N42 74.1(6) . .
O4 Gd1 N42 62.9(3) . .
O12 Gd1 N42 106.7(5) . .
O11' Gd1 N42 142.7(9) . .
O1 Gd1 N42 69.6(3) . .
O13' Gd1 N42 131.4(6) . .
O12W Gd1 N12 74.1(8) . .
O11 Gd1 N12 128.5(6) . .
O4 Gd1 N12 70.3(3) . .
O12 Gd1 N12 136.6(5) . .
O11' Gd1 N12 75.7(9) . .
O1 Gd1 N12 63.4(3) . .
O13' Gd1 N12 113.0(6) . .
N42 Gd1 N12 115.4(4) . .
O12W Gd1 N11 88.9(8) . .
O11 Gd1 N11 75.8(7) . .
O4 Gd1 N11 79.3(3) . .
O12 Gd1 N11 78.1(5) . .
O11' Gd1 N11 80.0(9) . .
O1 Gd1 N11 127.6(4) . .
O13' Gd1 N11 69.7(5) . .
N42 Gd1 N11 137.3(4) . .
N12 Gd1 N11 64.3(4) . .
O12W Gd1 N41 77.1(9) . .
O11 Gd1 N41 95.5(6) . .
O4 Gd1 N41 127.9(3) . .
O12 Gd1 N41 72.1(5) . .
O11' Gd1 N41 82.1(9) . .
O1 Gd1 N41 77.4(3) . .
O13' Gd1 N41 78.4(5) . .
N42 Gd1 N41 65.0(3) . .
N12 Gd1 N41 135.3(3) . .
N11 Gd1 N41 147.9(3) . .
O12W Gd1 O11W 126.6(8) . .
O11 Gd1 O11W 15.8(6) . .
O4 Gd1 O11W 86.1(5) . .
O12 Gd1 O11W 41.9(7) . .
O11' Gd1 O11W 119.1(9) . .
O1 Gd1 O11W 143.5(6) . .
O13' Gd1 O11W 69.2(7) . .
N42 Gd1 O11W 74.6(6) . .
N12 Gd1 O11W 143.2(6) . .
N11 Gd1 O11W 84.3(6) . .
N41 Gd1 O11W 81.5(6) . .
O14W Gd2 O23 61.1(7) . .
O14W Gd2 O13W 135.1(7) . .
O23 Gd2 O13W 80.3(7) . .
O14W Gd2 O3 150.0(6) . .
O23 Gd2 O3 141.7(6) . .
O13W Gd2 O3 74.9(5) . .
O14W Gd2 O2 72.0(6) . 2
O23 Gd2 O2 133.1(6) . 2
O13W Gd2 O2 141.2(4) . 2
O3 Gd2 O2 82.3(3) . 2
O14W Gd2 N22 85.0(6) . 2
O23 Gd2 N22 109.5(6) . 2
O13W Gd2 N22 132.0(6) . 2
O3 Gd2 N22 69.5(4) . 2
O2 Gd2 N22 63.5(4) 2 2
O14W Gd2 N32 120.9(7) . .
O23 Gd2 N32 136.5(6) . .
O13W Gd2 N32 72.1(5) . .
O3 Gd2 N32 60.7(4) . .
O2 Gd2 N32 69.4(4) 2 .
N22 Gd2 N32 114.0(4) 2 .
O14W Gd2 N21 107.0(6) . 2
O23 Gd2 N21 69.7(6) . 2
O13W Gd2 N21 76.8(5) . 2
O3 Gd2 N21 76.5(3) . 2
O2 Gd2 N21 127.8(4) 2 2
N22 Gd2 N21 64.5(4) 2 2
N32 Gd2 N21 132.0(4) . 2
O14W Gd2 O22 25.9(6) . .
O23 Gd2 O22 52.6(7) . .
O13W Gd2 O22 132.6(6) . .
O3 Gd2 O22 138.9(5) . .
O2 Gd2 O22 84.6(5) 2 .
N22 Gd2 O22 69.8(6) 2 .
N32 Gd2 O22 145.8(6) . .
N21 Gd2 O22 81.4(6) 2 .
O14W Gd2 N31 66.9(6) . .
O23 Gd2 N31 81.5(5) . .
O13W Gd2 N31 86.7(5) . .
O3 Gd2 N31 124.9(3) . .
O2 Gd2 N31 81.1(3) 2 .
N22 Gd2 N31 140.5(4) 2 .
N32 Gd2 N31 64.3(4) . .
N21 Gd2 N31 148.6(4) 2 .
O22 Gd2 N31 90.9(6) . .
O14W Gd2 O21' 118.2(8) . .
O23 Gd2 O21' 65.1(8) . .
O13W Gd2 O21' 16.9(7) . .
O3 Gd2 O21' 91.8(6) . .
O2 Gd2 O21' 149.0(5) 2 .
N22 Gd2 O21' 141.9(7) 2 .
N32 Gd2 O21' 81.2(6) . .
N21 Gd2 O21' 79.3(6) 2 .
O22 Gd2 O21' 117.7(7) . .
N31 Gd2 O21' 77.6(6) . .
O14W Gd2 O23' 81.1(7) . .
O23 Gd2 O23' 28.4(5) . .
O13W Gd2 O23' 55.2(6) . .
O3 Gd2 O23' 128.2(5) . .
O2 Gd2 O23' 146.2(5) 2 .
N22 Gd2 O23' 135.0(5) 2 .
N32 Gd2 O23' 109.9(5) . .
N21 Gd2 O23' 79.1(5) 2 .
O22 Gd2 O23' 79.7(6) . .
N31 Gd2 O23' 69.5(5) . .
O21' Gd2 O23' 38.7(7) . .
C17 O1 Gd1 124.1(10) . .
C27 O2 Gd2 121.9(10) . 3
C37 O3 Gd2 120.6(11) . .
C16 N12 N13 121.6(12) . .
C16 N12 Gd1 123.1(9) . .
N13 N12 Gd1 115.2(8) . .
C17 N13 N12 117.2(12) . .
C26 N22 N23 117.1(16) . .
C26 N22 Gd2 122.4(13) . 3
N23 N22 Gd2 120.5(9) . 3
C27 N23 N22 110.5(15) . .
C36 N32 N33 116.2(14) . .
C36 N32 Gd2 121.5(11) . .
N33 N32 Gd2 122.3(9) . .
C37 N33 N32 109.9(13) . .
C47 O4 Gd1 123.2(9) . .
C46 N42 N43 119.8(13) . .
C46 N42 Gd1 121.3(10) . .
N43 N42 Gd1 118.8(8) . .
C47 N43 N42 111.5(12) . .
N11 C11 C12 119.1(15) . .
C11 C12 C13 124.0(17) . .
C12 C13 C14 117.6(18) . .
C15 C14 C13 112.4(17) . .
N11 C15 C14 129.9(15) . .
N11 C15 C16 118.4(15) . .
C14 C15 C16 111.7(17) . .
C11 N11 C15 116.8(14) . .
C11 N11 Gd1 124.8(11) . .
C15 N11 Gd1 118.5(10) . .
N12 C16 C15 115.8(15) . .
O1 C17 N13 119.2(14) . .
O1 C17 C18 126.1(15) . .
N13 C17 C18 114.3(14) . .
C39 C18 C19 122.1(13) . .
C39 C18 C17 111.1(14) . .
C19 C18 C17 126.7(13) . .
C18 C19 C28 120.4(14) . .
N21 C21 C22 117(2) . .
C21 C22 C23 126(3) . .
C24 C23 C22 115(3) . .
C25 C24 C23 114(2) . .
N21 C25 C24 126.9(18) . .
N21 C25 C24' 127.0(18) . .
C24 C25 C24' 30.8(16) . .
N21 C25 C26 112.9(12) . .
C24 C25 C26 116.8(16) . .
C24' C25 C26 118.0(17) . .
C25 N21 C21' 115.5(15) . .
C25 N21 C21 115.0(15) . .
C21' N21 C21 11.8(15) . .
C25 N21 Gd2 119.5(8) . 3
C21' N21 Gd2 124.7(12) . 3
C21 N21 Gd2 125.2(12) . 3
N21 C21' C22' 121(2) . .
C23' C22' C21' 117(3) . .
C24' C23' C22' 124(3) . .
C23' C24' C25 112(2) . .
N22 C26 C25 120.6(17) . .
O2 C27 N23 123.5(17) . .
O2 C27 C28 119.3(14) . .
N23 C27 C28 117.1(17) . .
C29 C28 C19 119.9(15) . .
C29 C28 C27 121.8(15) . .
C19 C28 C27 118.2(14) . .
C28 C29 C38 124.2(14) . .
N31 C31 C32 133(2) . .
C31 C32 C33 108(2) . .
C34 C33 C32 122(2) . .
C33 C34 C35 122(2) . .
N31 C35 C34 119.9(17) . .
N31 C35 C34' 119.5(16) . .
C34 C35 C34' 29.7(15) . .
N31 C35 C36 113.0(12) . .
C34 C35 C36 122.3(15) . .
C34' C35 C36 126.5(15) . .
C31 N31 C35 110.6(14) . .
C31 N31 C31' 27.6(11) . .
C35 N31 C31' 121.2(15) . .
C31 N31 Gd2 127.6(11) . .
C35 N31 Gd2 118.9(9) . .
C31' N31 Gd2 119.1(11) . .
N31 C31' C32' 114(2) . .
C31' C32' C33' 130(3) . .
C34' C33' C32' 111(2) . .
C33' C34' C35 124(2) . .
N32 C36 C35 122.3(15) . .
N33 C37 O3 125.5(16) . .
N33 C37 C38 119.6(15) . .
O3 C37 C38 114.7(15) . .
C29 C38 C39 115.4(15) . .
C29 C38 C37 125.1(14) . .
C39 C38 C37 119.5(15) . .
C18 C39 C38 117.8(14) . .
N41 C41 C42 121.0(15) . .
C41 C42 C43 122.5(15) . .
C44 C43 C42 112.6(18) . .
C43 C44 C45 126.7(18) . .
C46 C45 N41 117.5(10) . .
C46 C45 C44 122.3(12) . .
N41 C45 C44 116.2(13) . .
C46 C45 C44' 124.2(12) . .
N41 C45 C44' 118.0(12) . .
C44 C45 C44' 25.2(16) . .
C45 N41 C41 119.0(12) . .
C45 N41 C41' 122.8(12) . .
C41 N41 C41' 21.7(17) . .
C45 N41 Gd1 115.6(6) . .
C41 N41 Gd1 125.3(9) . .
C41' N41 Gd1 118.0(9) . .
N41 C41' C42' 114.4(15) . .
C43' C42' C41' 123.7(16) . .
C44' C43' C42' 116.7(19) . .
C43' C44' C45 121.3(18) . .
N42 C46 C45 120.1(14) . .
O4 C47 N43 123.5(13) . .
O4 C47 C48 120.5(15) . .
N43 C47 C48 116.0(15) . .
C49 C48 C49 118.4(15) . 2
C49 C48 C47 118.0(15) . .
C49 C48 C47 123.5(15) 2 .
C48 C49 C48 121.5(15) . 3
O13 N1 O12 122(2) . .
O13 N1 O11 126(2) . .
O12 N1 O11 96.7(19) . .
O13 N1 Gd1 169(2) . .
O12 N1 Gd1 52.3(11) . .
O11 N1 Gd1 52.4(10) . .
N1 O11 Gd1 96.0(12) . .
N1 O12 Gd1 101.8(14) . .
O11' N1' O12' 166(4) . .
O11' N1' O13' 100(3) . .
O12' N1' O13' 93.3(18) . .
N1' O11' Gd1 116(3) . .
N1' O13' Gd1 92.7(13) . .
O22 N2 O21 109(3) . .
O22 N2 O23 125(2) . .
O21 N2 O23 110(2) . .
O22 N2 Gd2 73.6(18) . .
O21 N2 Gd2 167.3(19) . .
O23 N2 Gd2 60.6(11) . .
N2 O22 Gd2 84(2) . .
N2 O23 Gd2 87.1(12) . .
O22' N2' O21' 145(4) . .
O22' N2' O23' 97(3) . .
O21' N2' O23' 59.5(13) . .
N2' O21' O23' 66.2(14) . .
N2' O21' Gd2 136.2(18) . .
O23' O21' Gd2 71.5(10) . .
O21' O23' N2' 54.4(12) . .
O21' O23' Gd2 69.8(9) . .
N2' O23' Gd2 123.2(12) . .
O32 N3 O31 121.1(8) . .
O32 N3 O33 120.7(8) . .
O31 N3 O33 118.3(8) . .
O41 N4 O43 120.2(10) . .
O41 N4 O42 122.6(10) . .
O43 N4 O42 116.8(9) . .
O51 N5 O51 119.9(3) 2 3
O51 N5 O51 119.9(3) 2 .
O51 N5 O51 119.9(3) 3 .
O6W O6W O6W 72(4) 11_557 12_557
O6W O6W O6W 54(2) 11_557 3
O6W O6W O6W 90.00(5) 12_557 3
O6W O6W O6W 90.00(3) 11_557 2
O6W O6W O6W 54(2) 12_557 2
O6W O6W O6W 60.000(4) 3 2
O6W O6W O6W 49.7(15) 11_557 10_557
O6W O6W O6W 49.7(15) 12_557 10_557
O6W O6W O6W 40.3(15) 3 10_557
O6W O6W O6W 40.3(15) 2 10_557
Cl2 C51 Cl2 112.5(5) 2 3
Cl2 C51 Cl2 112.5(5) 2 .
Cl2 C51 Cl2 112.5(5) 3 .
Cl2 C51 Cl1 106.3(6) 2 .
Cl2 C51 Cl1 106.3(6) 3 .
Cl2 C51 Cl1 106.3(6) . .
C52 Cl4 Cl5 46.8(6) . .
C52 Cl5 Cl4 46.7(6) . .
Cl6 C52 Cl4 137(2) . .
Cl6 C52 Cl6' 59.8(19) . .
Cl4 C52 Cl6' 129(2) . .
Cl6 C52 Cl5 119(2) . .
Cl4 C52 Cl5 86.5(12) . .
Cl6' C52 Cl5 131(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12W 2.34(3) .
Gd1 O11 2.360(19) .
Gd1 O4 2.362(8) .
Gd1 O12 2.395(15) .
Gd1 O11' 2.41(3) .
Gd1 O1 2.431(8) .
Gd1 O13' 2.470(18) .
Gd1 N42 2.500(11) .
Gd1 N12 2.501(11) .
Gd1 N11 2.537(13) .
Gd1 N41 2.557(10) .
Gd1 O11W 2.59(2) .
Gd2 O14W 2.28(3) .
Gd2 O23 2.345(16) .
Gd2 O13W 2.36(2) .
Gd2 O3 2.380(10) .
Gd2 O2 2.401(10) 2
Gd2 N22 2.456(14) 2
Gd2 N32 2.514(11) .
Gd2 N21 2.539(12) 2
Gd2 O22 2.59(2) .
Gd2 N31 2.597(12) .
Gd2 O21' 2.60(2) .
Gd2 O23' 2.629(17) .
O1 C17 1.219(15) .
O2 C27 1.275(17) .
O2 Gd2 2.401(10) 3
O3 C37 1.280(15) .
N12 C16 1.309(15) .
N12 N13 1.419(13) .
N13 C17 1.340(16) .
N22 C26 1.289(16) .
N22 N23 1.427(16) .
N22 Gd2 2.456(14) 3
N23 C27 1.339(16) .
N32 C36 1.246(17) .
N32 N33 1.311(14) .
N33 C37 1.274(17) .
O4 C47 1.257(16) .
N42 C46 1.285(15) .
N42 N43 1.392(13) .
N43 C47 1.325(16) .
C11 N11 1.329(15) .
C11 C12 1.38(2) .
C12 C13 1.40(2) .
C13 C14 1.44(2) .
C14 C15 1.38(2) .
C15 N11 1.359(18) .
C15 C16 1.463(18) .
C17 C18 1.477(18) .
C18 C39 1.361(17) .
C18 C19 1.375(16) .
C19 C28 1.383(16) .
C21 N21 1.401(8) .
C21 C22 1.402(9) .
C22 C23 1.402(9) .
C23 C24 1.401(9) .
C24 C25 1.401(9) .
C25 N21 1.397(8) .
C25 C24' 1.401(9) .
C25 C26 1.46(2) .
N21 C21' 1.400(9) .
N21 Gd2 2.539(12) 3
C21' C22' 1.402(9) .
C22' C23' 1.402(9) .
C23' C24' 1.399(9) .
C27 C28 1.48(2) .
C28 C29 1.308(17) .
C29 C38 1.410(18) .
C31 N31 1.374(8) .
C31 C32 1.379(9) .
C32 C33 1.381(9) .
C33 C34 1.378(9) .
C34 C35 1.379(9) .
C35 N31 1.375(8) .
C35 C34' 1.380(9) .
C35 C36 1.507(18) .
N31 C31' 1.376(8) .
C31' C32' 1.381(9) .
C32' C33' 1.383(9) .
C33' C34' 1.377(9) .
C37 C38 1.53(2) .
C38 C39 1.488(17) .
C41 N41 1.419(8) .
C41 C42 1.427(8) .
C42 C43 1.428(8) .
C43 C44 1.423(8) .
C44 C45 1.424(8) .
C45 C46 1.409(15) .
C45 N41 1.418(7) .
C45 C44' 1.425(8) .
N41 C41' 1.422(8) .
C41' C42' 1.428(8) .
C42' C43' 1.427(8) .
C43' C44' 1.423(8) .
C47 C48 1.464(17) .
C48 C49 1.390(14) .
C48 C49 1.447(15) 2
C49 C48 1.447(15) 3
N1 O13 1.10(2) .
N1 O12 1.32(3) .
N1 O11 1.56(3) .
N1' O11' 1.03(3) .
N1' O12' 1.44(3) .
N1' O13' 1.62(3) .
N2 O22 1.04(3) .
N2 O21 1.27(3) .
N2 O23 1.44(3) .
N2' O22' 0.82(3) .
N2' O21' 1.63(3) .
N2' O23' 1.84(3) .
O21' O23' 1.73(3) .
N3 O32 1.197(6) .
N3 O31 1.204(7) .
N3 O33 1.210(7) .
N4 O41 1.186(7) .
N4 O43 1.191(7) .
N4 O42 1.194(7) .
N5 O51 1.201(7) 2
N5 O51 1.201(7) 3
N5 O51 1.201(7) .
O6W O6W 1.05(6) 11_557
O6W O6W 1.05(6) 12_557
O6W O6W 1.23(5) 3
O6W O6W 1.23(5) 2
O6W O6W 1.62(7) 10_557
O63 C63 1.71(4) .
O64 C64 1.64(3) .
O66 C66 1.63(5) .
O65 C65 1.81(4) .
Cl1 C51 1.655(10) .
Cl2 C51 1.642(7) .
C51 Cl2 1.642(7) 2
C51 Cl2 1.642(7) 3
Cl4 C52 1.656(10) .
Cl4 Cl5 2.27(3) .
Cl5 C52 1.657(10) .
Cl6 C52 1.652(10) .
Cl6' C52 1.656(10) .
