#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:49:27 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516560.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_4516560
loop_
_publ_author_name
'Reger, Daniel L.'
'Leitner, Andrew'
'Smith, Mark D.'
_publ_section_title
;
 Homochiral, Helical Coordination Complexes of Lanthanides(III) and
 Mixed-Metal Lanthanides(III): Impact of the 1,8-Naphthalimide
 Supramolecular Tecton on Structure, Magnetic Properties, and Luminescence
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5637
_journal_paper_doi               10.1021/acs.cgd.5b01387
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C122 H85 Gd0.36 N8 O41 Tb2.64, 4(H2 O)'
_chemical_formula_sum            'C122 H93 Gd0.36 N8 O45 Tb2.64'
_chemical_formula_weight         2867.20
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9095(6)
_cell_length_b                   14.9095(6)
_cell_length_c                   55.729(4)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      2.422
_cell_volume                     12388.2(11)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            117606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         1.414
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             5747
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 3480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9459
_reflns_number_total             10969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01387_si_002.cif
_cod_data_source_block           9
_cod_original_cell_volume        12388.3(13)
_cod_database_code               4516560
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C13C, C13Z}
{Gd1, Tb1}
{Gd2, Tb2}
3. Restrained distances
 C14C-O3C = C14Z-O3Z
 1.45 with sigma of 0.01
 O6-C1S
 1.45 with sigma of 0.01
 C1S-C2S
 1.54 with sigma of 0.02
 O1A-O3Z_$1
 -2.75 with sigma of 0.015
 C13C-C14C \\sim C13Z-C14Z
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C13C) = Uiso(C13Z)
Uiso(C14C) = Uiso(O3C) = Uiso(C14Z) = Uiso(O3Z)
Uanis(Gd1) = Uanis(Tb1)
Uanis(Gd2) = Uanis(Tb2)
5. Others
 Fixed Sof: Gd1(0.12) Tb1(0.88) Gd2(0.06) Tb2(0.44) C13C(0.5) H13C(0.5)
 C14C(0.5) H14E(0.5) H14F(0.5) O3C(0.5) C13Z(0.5) H13Z(0.5) C14Z(0.5) H14G(0.5)
 H14H(0.5) O3Z(0.5) O6(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5)
6.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B), C13C(H13C), C13Z(H13Z), C13D(H13D)
6.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C14B(H14C,H14D), C14C(H14E,H14F), C14Z(H14G,H14H), C14D(H14I,
 H14J), C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C12A(H12A), C6B(H6B),
 C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C12B(H12B), C6C(H6C), C7C(H7C),
 C8C(H8C), C10C(H10C), C11C(H11C), C12C(H12C), C6D(H6D), C7D(H7D), C8D(H8D),
 C10D(H10D), C11D(H11D), C12D(H12D)
6.d Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.58281(2) 0.43977(2) 0.20113(2) 0.02049(10) Uani 0.12 1 d . . . B .
Tb1 Tb 0.58281(2) 0.43977(2) 0.20113(2) 0.02049(10) Uani 0.88 1 d . . . B .
Gd2 Gd 0.43836(2) 0.56164(2) 0.2500 0.02426(13) Uani 0.12 2 d S T P B .
Tb2 Tb 0.43836(2) 0.56164(2) 0.2500 0.02426(13) Uani 0.88 2 d S T P B .
C1A C 0.1664(5) 0.3470(5) 0.18546(13) 0.0242(19) Uani 1 1 d . . . . .
C2A C 0.0730(5) 0.3723(5) 0.18055(13) 0.0253(19) Uani 1 1 d . . . . .
C3A C 0.0475(5) 0.4629(5) 0.18056(13) 0.027(2) Uani 1 1 d . . . . .
C4A C 0.1124(5) 0.5322(5) 0.18377(14) 0.0241(19) Uani 1 1 d . . . . .
C5A C 0.2069(6) 0.5086(6) 0.18690(14) 0.026(2) Uani 1 1 d . . . . .
C6A C 0.0095(6) 0.3072(6) 0.17629(14) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.0271 0.2460 0.1761 0.042 Uiso 1 1 calc R . . . .
C7A C -0.0805(6) 0.3294(6) 0.17216(14) 0.038(2) Uani 1 1 d . . . . .
H7A H -0.1235 0.2838 0.1691 0.046 Uiso 1 1 calc R . . . .
C8A C -0.1058(5) 0.4176(7) 0.17258(14) 0.035(2) Uani 1 1 d . . . . .
H8A H -0.1670 0.4325 0.1699 0.043 Uiso 1 1 calc R . . . .
C9A C -0.0441(5) 0.4867(6) 0.17677(14) 0.031(2) Uani 1 1 d . . . . .
C10A C -0.0666(6) 0.5797(6) 0.17682(13) 0.040(2) Uani 1 1 d . . . . .
H10A H -0.1272 0.5969 0.1742 0.048 Uiso 1 1 calc R . . . .
C11A C -0.0050(6) 0.6432(6) 0.18041(16) 0.039(2) Uani 1 1 d . . . . .
H11A H -0.0223 0.7045 0.1806 0.047 Uiso 1 1 calc R . . . .
C12A C 0.0863(6) 0.6198(6) 0.18394(15) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.1296 0.6656 0.1864 0.044 Uiso 1 1 calc R . . . .
C13A C 0.3207(4) 0.3948(5) 0.19449(12) 0.0189(18) Uani 1 1 d . . . . .
H13A H 0.3218 0.3308 0.1999 0.023 Uiso 1 1 calc R . . . .
C14A C 0.3785(5) 0.4005(6) 0.17244(13) 0.0273(19) Uani 1 1 d . . . . .
H14A H 0.3500 0.3666 0.1592 0.033 Uiso 1 1 calc R . . . .
H14B H 0.3840 0.4639 0.1674 0.033 Uiso 1 1 calc R . . . .
C15A C 0.3535(5) 0.4506(5) 0.21523(14) 0.0234(18) Uani 1 1 d . . . . .
N1A N 0.2275(4) 0.4168(4) 0.18912(10) 0.0244(15) Uani 1 1 d . . . . .
O1A O 0.1924(4) 0.2706(4) 0.18644(11) 0.0382(16) Uani 1 1 d D . . . .
O2A O 0.2672(3) 0.5631(4) 0.18756(9) 0.0329(13) Uani 1 1 d . . . . .
O3A O 0.4660(3) 0.3644(3) 0.17717(9) 0.0271(13) Uani 1 1 d . . . . .
O4A O 0.4364(3) 0.4728(3) 0.21457(8) 0.0217(11) Uani 1 1 d . . . . .
O5A O 0.3070(4) 0.4738(4) 0.23253(9) 0.0353(15) Uani 1 1 d . . . . .
C1B C 0.3796(7) 0.8560(6) 0.18854(18) 0.045(3) Uani 1 1 d . . . . .
C2B C 0.3983(6) 0.9520(6) 0.19292(15) 0.036(2) Uani 1 1 d . . . . .
C3B C 0.4873(6) 0.9843(5) 0.19392(14) 0.028(2) Uani 1 1 d . . . . .
C4B C 0.5602(5) 0.9243(5) 0.19121(12) 0.0242(17) Uani 1 1 d . . . . .
C5B C 0.5429(6) 0.8284(5) 0.18672(13) 0.0252(19) Uani 1 1 d . . . . .
C6B C 0.3272(7) 1.0109(7) 0.19542(18) 0.055(3) Uani 1 1 d . . . . .
H6B H 0.2674 0.9890 0.1949 0.066 Uiso 1 1 calc R . . . .
C7B C 0.3431(8) 1.1021(6) 0.19869(18) 0.052(3) Uani 1 1 d . . . . .
H7B H 0.2940 1.1422 0.2005 0.062 Uiso 1 1 calc R . . . .
C8B C 0.4288(8) 1.1341(5) 0.19939(15) 0.047(3) Uani 1 1 d . . . . .
H8B H 0.4385 1.1965 0.2017 0.057 Uiso 1 1 calc R . . . .
C9B C 0.5031(6) 1.0767(6) 0.19680(15) 0.035(2) Uani 1 1 d . . . . .
C10B C 0.5929(7) 1.1065(6) 0.19777(15) 0.045(2) Uani 1 1 d . . . . .
H10B H 0.6054 1.1683 0.2003 0.054 Uiso 1 1 calc R . . . .
C11B C 0.6606(7) 1.0484(7) 0.19514(15) 0.047(3) Uani 1 1 d . . . . .
H11B H 0.7205 1.0702 0.1954 0.056 Uiso 1 1 calc R . . . .
C12B C 0.6457(6) 0.9556(6) 0.19204(13) 0.033(2) Uani 1 1 d . . . . .
H12B H 0.6950 0.9155 0.1905 0.040 Uiso 1 1 calc R . . . .
C13B C 0.4392(6) 0.7052(5) 0.17777(13) 0.0319(19) Uani 1 1 d . . . . .
H13B H 0.3735 0.6947 0.1798 0.038 Uiso 1 1 calc R . . . .
C14B C 0.4593(7) 0.6864(5) 0.15217(15) 0.050(3) Uani 1 1 d . . . . .
H14C H 0.5220 0.7036 0.1486 0.060 Uiso 1 1 calc R . . . .
H14D H 0.4529 0.6213 0.1491 0.060 Uiso 1 1 calc R . . . .
C15B C 0.4867(5) 0.6404(5) 0.19534(13) 0.0261(18) Uani 1 1 d . . . . .
N1B N 0.4553(5) 0.8000(4) 0.18467(12) 0.0295(17) Uani 1 1 d . . . . .
O1B O 0.3046(5) 0.8239(5) 0.18723(15) 0.077(2) Uani 1 1 d . . . . .
O2B O 0.6034(4) 0.7739(4) 0.18498(10) 0.0386(15) Uani 1 1 d . . . . .
O3B O 0.4009(5) 0.7342(4) 0.13695(12) 0.071(2) Uani 1 1 d . . . . .
O4B O 0.5321(3) 0.5779(3) 0.18674(9) 0.0280(13) Uani 1 1 d . . . . .
O5B O 0.4725(4) 0.6546(3) 0.21740(9) 0.0318(14) Uani 1 1 d . . . . .
C1C C 0.7206(6) 0.1536(6) 0.13404(14) 0.035(2) Uani 1 1 d . . . . .
C2C C 0.6877(6) 0.0597(6) 0.13126(14) 0.036(2) Uani 1 1 d . . . . .
C3C C 0.5947(6) 0.0442(6) 0.13198(13) 0.032(2) Uani 1 1 d . . . . .
C4C C 0.5325(5) 0.1123(6) 0.13521(13) 0.029(2) Uani 1 1 d . . . . .
C5C C 0.5648(6) 0.2061(6) 0.13691(12) 0.030(2) Uani 1 1 d . . . . .
C6C C 0.7467(7) -0.0100(7) 0.12774(17) 0.048(3) Uani 1 1 d . . . . .
H6C H 0.8093 0.0013 0.1268 0.058 Uiso 1 1 calc R . . . .
C7C C 0.7142(9) -0.0973(7) 0.12553(17) 0.058(3) Uani 1 1 d . . . . .
H7C H 0.7552 -0.1453 0.1233 0.069 Uiso 1 1 calc R . . . .
C8C C 0.6258(8) -0.1147(7) 0.12649(17) 0.055(3) Uani 1 1 d . . . . .
H8C H 0.6057 -0.1748 0.1248 0.066 Uiso 1 1 calc R . . . .
C9C C 0.5627(7) -0.0465(6) 0.12988(13) 0.039(2) Uani 1 1 d . . . . .
C10C C 0.4706(7) -0.0633(8) 0.13156(14) 0.049(3) Uani 1 1 d . . . . .
H10C H 0.4484 -0.1229 0.1303 0.059 Uiso 1 1 calc R . . . .
C11C C 0.4121(7) 0.0074(7) 0.13504(15) 0.047(3) Uani 1 1 d . . . . .
H11C H 0.3496 -0.0042 0.1363 0.056 Uiso 1 1 calc R . . . .
C12C C 0.4429(6) 0.0956(6) 0.13672(13) 0.039(2) Uani 1 1 d . . . . .
H12C H 0.4017 0.1435 0.1389 0.047 Uiso 1 1 calc R . . . .
C13C C 0.6873(6) 0.3147(6) 0.13671(15) 0.038(2) Uiso 0.5 1 d . . . A 1
H13C H 0.7542 0.3120 0.1378 0.046 Uiso 0.5 1 calc R . . A 1
C14C C 0.666(2) 0.3662(14) 0.1140(4) 0.084(3) Uiso 0.5 1 d D . . A 1
H14E H 0.6951 0.3354 0.1004 0.101 Uiso 0.5 1 calc R . . A 1
H14F H 0.6005 0.3643 0.1114 0.101 Uiso 0.5 1 calc R . . A 1
O3C O 0.6948(11) 0.4593(11) 0.1141(3) 0.084(3) Uiso 0.5 1 d D . . A 1
C13Z C 0.6873(6) 0.3147(6) 0.13671(15) 0.038(2) Uiso 0.5 1 d . . . A 2
H13Z H 0.7539 0.3105 0.1385 0.046 Uiso 0.5 1 calc R . . A 2
C14Z C 0.6726(18) 0.3701(18) 0.1144(3) 0.084(3) Uiso 0.5 1 d D . . A 2
H14G H 0.6120 0.3602 0.1077 0.101 Uiso 0.5 1 calc R . . A 2
H14H H 0.6810 0.4348 0.1177 0.101 Uiso 0.5 1 calc R . . A 2
O3Z O 0.7415(11) 0.3360(10) 0.0986(3) 0.084(3) Uiso 0.5 1 d D . . A 2
C15C C 0.6544(5) 0.3589(6) 0.16005(13) 0.0241(18) Uani 1 1 d . . . . .
N1C N 0.6560(4) 0.2212(5) 0.13532(11) 0.0296(17) Uani 1 1 d . . . . .
O1C O 0.8007(4) 0.1730(4) 0.13431(12) 0.0523(18) Uani 1 1 d . . . . .
O2C O 0.5139(4) 0.2705(4) 0.13937(10) 0.0377(15) Uani 1 1 d . . . . .
O4C O 0.6387(4) 0.4417(4) 0.15989(9) 0.0347(14) Uani 1 1 d . . . . .
O5C O 0.6454(3) 0.3131(3) 0.17863(9) 0.0240(13) Uani 1 1 d . . . . .
C1D C 0.9118(5) 0.4941(6) 0.24140(13) 0.029(2) Uani 1 1 d . . . . .
C2D C 0.9751(5) 0.4182(6) 0.24151(12) 0.0266(19) Uani 1 1 d . . . . .
C3D C 0.9449(6) 0.3312(5) 0.23550(13) 0.0279(19) Uani 1 1 d . . . . .
C4D C 0.8547(5) 0.3143(6) 0.22894(13) 0.027(2) Uani 1 1 d . . . . .
C5D C 0.7914(5) 0.3885(5) 0.22946(13) 0.0203(18) Uani 1 1 d . . . . .
C6D C 1.0652(5) 0.4346(7) 0.24706(14) 0.038(2) Uani 1 1 d . . . . .
H6D H 1.0854 0.4937 0.2504 0.046 Uiso 1 1 calc R . . . .
C7D C 1.1255(6) 0.3616(7) 0.24755(17) 0.043(2) Uani 1 1 d . . . . .
H7D H 1.1864 0.3713 0.2519 0.052 Uiso 1 1 calc R . . . .
C8D C 1.0965(6) 0.2762(7) 0.24179(14) 0.041(2) Uani 1 1 d . . . . .
H8D H 1.1383 0.2281 0.2420 0.050 Uiso 1 1 calc R . . . .
C9D C 1.0070(6) 0.2587(6) 0.23561(14) 0.032(2) Uani 1 1 d . . . . .
C10D C 0.9765(6) 0.1740(6) 0.22834(15) 0.040(2) Uani 1 1 d . . . . .
H10D H 1.0172 0.1249 0.2283 0.048 Uiso 1 1 calc R . . . .
C11D C 0.8896(6) 0.1602(6) 0.22125(16) 0.043(2) Uani 1 1 d . . . . .
H11D H 0.8711 0.1028 0.2158 0.051 Uiso 1 1 calc R . . . .
C12D C 0.8282(5) 0.2313(5) 0.22218(14) 0.028(2) Uani 1 1 d . . . . .
H12D H 0.7672 0.2211 0.2180 0.033 Uiso 1 1 calc R . . . .
C13D C 0.7545(5) 0.5454(5) 0.23947(14) 0.029(2) Uani 1 1 d . . . . .
H13D H 0.7798 0.5890 0.2513 0.035 Uiso 1 1 calc R . . . .
C14D C 0.7406(5) 0.5960(5) 0.21602(13) 0.0260(18) Uani 1 1 d . . . . .
H14I H 0.6946 0.6431 0.2184 0.031 Uiso 1 1 calc R . . . .
H14J H 0.7974 0.6258 0.2114 0.031 Uiso 1 1 calc R . . . .
C15D C 0.6671(5) 0.5076(5) 0.25049(14) 0.0201(17) Uani 1 1 d . . . . .
N1D N 0.8209(4) 0.4712(4) 0.23703(11) 0.0230(16) Uani 1 1 d . . . . .
O1D O 0.9330(4) 0.5715(4) 0.24519(9) 0.0329(13) Uani 1 1 d . . . . .
O2D O 0.7119(3) 0.3791(3) 0.22364(9) 0.0243(13) Uani 1 1 d . . . . .
O3D O 0.7131(3) 0.5378(3) 0.19736(8) 0.0228(12) Uani 1 1 d . . . . .
O4D O 0.5951(3) 0.5228(3) 0.23853(8) 0.0200(12) Uani 1 1 d . . . . .
O5D O 0.6723(3) 0.4712(3) 0.27036(8) 0.0200(12) Uani 1 1 d . . . . .
O6 O 0.3298(15) 0.6763(15) 0.25667(19) 0.053(5) Uani 0.5 1 d D . . B -1
C1S C 0.310(2) 0.7600(15) 0.2451(5) 0.132(13) Uiso 0.5 1 d D . . B -1
H1SA H 0.3514 0.7641 0.2312 0.159 Uiso 0.5 1 calc R . . B -1
H1SB H 0.2490 0.7541 0.2384 0.159 Uiso 0.5 1 calc R . . B -1
C2S C 0.313(2) 0.8456(19) 0.2567(5) 0.125(11) Uiso 0.5 1 d D . . B -1
H2SA H 0.3444 0.8399 0.2721 0.187 Uiso 0.5 1 calc R . . B -1
H2SB H 0.2521 0.8673 0.2594 0.187 Uiso 0.5 1 calc R . . B -1
H2SC H 0.3456 0.8883 0.2465 0.187 Uiso 0.5 1 calc R . . B -1
O7 O 0.7242(4) 0.6623(4) 0.16322(11) 0.0418(16) Uani 1 1 d . . . . .
O8 O 0.2318(6) 0.8385(6) 0.13460(16) 0.101(3) 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O3A Gd1 Gd2 101.50(11) . .
O3A Gd1 C15D 152.89(18) . .
O3A Gd1 O2D 131.21(16) . .
O4A Gd1 Gd2 34.34(11) . .
O4A Gd1 O3A 67.27(16) . .
O4A Gd1 O4C 127.66(18) . .
O4A Gd1 O5C 132.47(16) . .
O4A Gd1 C15D 91.41(17) . .
O4A Gd1 O2D 129.51(17) . .
O4A Gd1 O3D 129.69(16) . .
O4A Gd1 O4D 72.03(15) . .
O4A Gd1 O5D 68.38(15) . 8_665
O4B Gd1 Gd2 69.63(12) . .
O4B Gd1 O3A 89.27(17) . .
O4B Gd1 O4A 68.00(17) . .
O4B Gd1 O4C 77.11(18) . .
O4B Gd1 O5C 128.82(17) . .
O4B Gd1 C15D 98.28(18) . .
O4B Gd1 O2D 138.57(17) . .
O4B Gd1 O3D 72.55(16) . .
O4B Gd1 O4D 82.53(16) . .
O4B Gd1 O5D 136.05(16) . 8_665
O4C Gd1 Gd2 146.61(13) . .
O4C Gd1 O3A 74.76(17) . .
O4C Gd1 O5C 53.05(17) . .
O4C Gd1 C15D 132.28(18) . .
O4C Gd1 O2D 102.51(17) . .
O5C Gd1 Gd2 157.19(12) . .
O5C Gd1 O3A 68.94(16) . .
O5C Gd1 C15D 122.39(17) . .
O5C Gd1 O2D 71.41(17) . .
C15D Gd1 Gd2 58.00(13) . .
O2D Gd1 Gd2 104.18(12) . .
O2D Gd1 C15D 51.00(17) . .
O3D Gd1 Gd2 102.69(11) . .
O3D Gd1 O3A 142.07(16) . .
O3D Gd1 O4C 68.93(17) . .
O3D Gd1 O5C 96.58(16) . .
O3D Gd1 C15D 64.56(17) . .
O3D Gd1 O2D 69.07(16) . .
O3D Gd1 O5D 136.75(15) . 8_665
O4D Gd1 Gd2 37.78(11) . .
O4D Gd1 O3A 138.56(16) . .
O4D Gd1 O4C 140.73(17) . .
O4D Gd1 O5C 143.33(16) . .
O4D Gd1 C15D 21.44(16) . .
O4D Gd1 O2D 72.05(16) . .
O4D Gd1 O3D 73.07(16) . .
O4D Gd1 O5D 79.37(15) . 8_665
O5D Gd1 Gd2 71.58(11) 8_665 .
O5D Gd1 O3A 78.90(16) 8_665 .
O5D Gd1 O4C 137.06(17) 8_665 .
O5D Gd1 O5C 86.04(16) 8_665 .
O5D Gd1 C15D 77.64(16) 8_665 .
O5D Gd1 O2D 71.08(16) 8_665 .
Gd1 Gd2 Gd1 88.475(15) . 8_665
Gd1 Gd2 Tb1 88.5 . 8_665
Tb1 Gd2 Gd1 0.0 8_665 8_665
C15A Gd2 Gd1 111.07(15) 8_665 .
C15A Gd2 Gd1 111.07(15) . 8_665
C15A Gd2 Gd1 60.08(15) . .
C15A Gd2 Gd1 60.08(15) 8_665 8_665
C15A Gd2 Tb1 111.07(15) . 8_665
C15A Gd2 Tb1 60.08(15) 8_665 8_665
C15A Gd2 C15A 168.8(3) 8_665 .
O4A Gd2 Gd1 106.08(11) 8_665 .
O4A Gd2 Gd1 106.08(11) . 8_665
O4A Gd2 Gd1 34.06(12) . .
O4A Gd2 Gd1 34.06(11) 8_665 8_665
O4A Gd2 Tb1 106.08(11) . 8_665
O4A Gd2 Tb1 34.06(11) 8_665 8_665
O4A Gd2 C15A 145.13(19) . 8_665
O4A Gd2 C15A 26.46(18) . .
O4A Gd2 C15A 145.13(19) 8_665 .
O4A Gd2 C15A 26.46(18) 8_665 8_665
O4A Gd2 O4A 134.7(2) . 8_665
O4A Gd2 O5A 52.19(16) . .
O4A Gd2 O5A 138.71(17) . 8_665
O4A Gd2 O5A 52.18(16) 8_665 8_665
O4A Gd2 O5A 138.71(17) 8_665 .
O4A Gd2 O4D 70.69(16) . .
O4A Gd2 O4D 72.15(15) 8_665 .
O4A Gd2 O4D 72.15(15) . 8_665
O4A Gd2 O4D 70.69(16) 8_665 8_665
O4A Gd2 O6 121.4(4) . .
O4A Gd2 O6 103.9(4) 8_665 .
O5A Gd2 Gd1 109.82(13) 8_665 .
O5A Gd2 Gd1 85.32(12) 8_665 8_665
O5A Gd2 Gd1 85.32(12) . .
O5A Gd2 Gd1 109.82(13) . 8_665
O5A Gd2 Tb1 109.82(13) . 8_665
O5A Gd2 Tb1 85.32(12) 8_665 8_665
O5A Gd2 C15A 25.76(17) 8_665 8_665
O5A Gd2 C15A 25.76(17) . .
O5A Gd2 C15A 159.32(18) . 8_665
O5A Gd2 C15A 159.32(18) 8_665 .
O5A Gd2 O5A 159.3(3) . 8_665
O5B Gd2 Gd1 67.41(12) 8_665 8_665
O5B Gd2 Gd1 67.42(12) . .
O5B Gd2 Gd1 139.82(13) 8_665 .
O5B Gd2 Gd1 139.82(13) . 8_665
O5B Gd2 Tb1 67.41(12) 8_665 8_665
O5B Gd2 Tb1 139.82(13) . 8_665
O5B Gd2 C15A 85.0(2) 8_665 8_665
O5B Gd2 C15A 98.0(2) . 8_665
O5B Gd2 C15A 85.0(2) . .
O5B Gd2 C15A 98.0(2) 8_665 .
O5B Gd2 O4A 71.82(17) . .
O5B Gd2 O4A 71.82(17) 8_665 8_665
O5B Gd2 O4A 121.07(17) . 8_665
O5B Gd2 O4A 121.07(17) 8_665 .
O5B Gd2 O5A 100.07(18) 8_665 8_665
O5B Gd2 O5A 100.07(18) . .
O5B Gd2 O5A 74.33(17) 8_665 .
O5B Gd2 O5A 74.33(17) . 8_665
O5B Gd2 O5B 149.2(3) . 8_665
O5B Gd2 O4D 134.75(16) . 8_665
O5B Gd2 O4D 134.75(16) 8_665 .
O5B Gd2 O4D 74.63(17) . .
O5B Gd2 O4D 74.64(17) 8_665 8_665
O5B Gd2 O6 81.0(5) . .
O5B Gd2 O6 68.4(5) 8_665 .
O4D Gd2 Gd1 67.38(10) 8_665 .
O4D Gd2 Gd1 36.71(11) 8_665 8_665
O4D Gd2 Gd1 36.71(11) . .
O4D Gd2 Gd1 67.38(10) . 8_665
O4D Gd2 Tb1 36.71(11) 8_665 8_665
O4D Gd2 Tb1 67.38(10) . 8_665
O4D Gd2 C15A 96.14(19) . .
O4D Gd2 C15A 74.46(18) 8_665 .
O4D Gd2 C15A 74.46(18) . 8_665
O4D Gd2 C15A 96.14(19) 8_665 8_665
O4D Gd2 O5A 120.20(17) . .
O4D Gd2 O5A 78.14(16) 8_665 .
O4D Gd2 O5A 120.20(17) 8_665 8_665
O4D Gd2 O5A 78.14(16) . 8_665
O4D Gd2 O4D 68.2(2) 8_665 .
O6 Gd2 Gd1 144.5(3) . .
O6 Gd2 Gd1 126.9(3) . 8_665
O6 Gd2 Tb1 126.9(3) . 8_665
O6 Gd2 C15A 102.8(6) . .
O6 Gd2 C15A 88.3(6) . 8_665
O6 Gd2 O5A 74.8(7) . 8_665
O6 Gd2 O5A 84.6(7) . .
O6 Gd2 O4D 147.6(7) . .
O6 Gd2 O4D 142.3(6) . 8_665
N1A C1A C2A 117.0(7) . .
O1A C1A C2A 123.9(7) . .
O1A C1A N1A 119.2(7) . .
C3A C2A C1A 120.3(7) . .
C6A C2A C1A 120.2(8) . .
C6A C2A C3A 119.5(8) . .
C2A C3A C4A 120.8(8) . .
C2A C3A C9A 119.9(8) . .
C9A C3A C4A 119.2(8) . .
C3A C4A C5A 119.7(7) . .
C12A C4A C3A 120.0(8) . .
C12A C4A C5A 120.4(8) . .
N1A C5A C4A 117.1(7) . .
O2A C5A C4A 123.8(8) . .
O2A C5A N1A 119.1(7) . .
C2A C6A H6A 119.3 . .
C2A C6A C7A 121.4(9) . .
C7A C6A H6A 119.3 . .
C6A C7A H7A 120.4 . .
C8A C7A C6A 119.2(8) . .
C8A C7A H7A 120.4 . .
C7A C8A H8A 119.0 . .
C7A C8A C9A 121.9(8) . .
C9A C8A H8A 119.0 . .
C8A C9A C3A 118.1(8) . .
C8A C9A C10A 124.1(8) . .
C10A C9A C3A 117.9(8) . .
C9A C10A H10A 119.1 . .
C11A C10A C9A 121.8(9) . .
C11A C10A H10A 119.1 . .
C10A C11A H11A 119.8 . .
C10A C11A C12A 120.4(9) . .
C12A C11A H11A 119.8 . .
C4A C12A C11A 120.7(8) . .
C4A C12A H12A 119.7 . .
C11A C12A H12A 119.7 . .
C14A C13A H13A 106.9 . .
C14A C13A C15A 114.2(6) . .
C15A C13A H13A 106.9 . .
N1A C13A H13A 106.9 . .
N1A C13A C14A 111.4(6) . .
N1A C13A C15A 110.0(6) . .
C13A C14A H14A 109.6 . .
C13A C14A H14B 109.6 . .
H14A C14A H14B 108.1 . .
O3A C14A C13A 110.5(6) . .
O3A C14A H14A 109.6 . .
O3A C14A H14B 109.6 . .
C13A C15A Gd2 171.4(5) . .
O4A C15A Gd2 55.9(4) . .
O4A C15A C13A 115.8(7) . .
O5A C15A Gd2 63.6(4) . .
O5A C15A C13A 124.8(7) . .
O5A C15A O4A 119.4(7) . .
C1A N1A C5A 124.6(7) . .
C1A N1A C13A 118.9(6) . .
C5A N1A C13A 116.4(6) . .
C14A O3A Gd1 124.8(4) . .
Gd1 O4A Gd2 111.60(19) . .
C15A O4A Gd1 148.0(5) . .
C15A O4A Gd2 97.6(4) . .
C15A O5A Gd2 90.6(4) . .
N1B C1B C2B 116.3(8) . .
O1B C1B C2B 124.3(9) . .
O1B C1B N1B 119.3(8) . .
C3B C2B C1B 120.9(7) . .
C6B C2B C1B 119.0(9) . .
C6B C2B C3B 120.0(8) . .
C2B C3B C4B 120.2(7) . .
C9B C3B C2B 119.7(8) . .
C9B C3B C4B 120.1(8) . .
C3B C4B C5B 119.8(7) . .
C12B C4B C3B 120.0(7) . .
C12B C4B C5B 120.2(7) . .
N1B C5B C4B 118.6(7) . .
O2B C5B C4B 122.1(8) . .
O2B C5B N1B 119.3(7) . .
C2B C6B H6B 119.9 . .
C2B C6B C7B 120.1(10) . .
C7B C6B H6B 119.9 . .
C6B C7B H7B 119.8 . .
C8B C7B C6B 120.3(9) . .
C8B C7B H7B 119.8 . .
C7B C8B H8B 119.3 . .
C7B C8B C9B 121.4(8) . .
C9B C8B H8B 119.3 . .
C3B C9B C8B 118.4(9) . .
C3B C9B C10B 118.1(8) . .
C8B C9B C10B 123.5(8) . .
C9B C10B H10B 119.8 . .
C11B C10B C9B 120.4(8) . .
C11B C10B H10B 119.8 . .
C10B C11B H11B 119.0 . .
C10B C11B C12B 122.0(9) . .
C12B C11B H11B 119.0 . .
C4B C12B C11B 119.2(8) . .
C4B C12B H12B 120.4 . .
C11B C12B H12B 120.4 . .
C14B C13B H13B 106.1 . .
C14B C13B C15B 113.5(7) . .
C15B C13B H13B 106.1 . .
N1B C13B H13B 106.1 . .
N1B C13B C14B 113.3(7) . .
N1B C13B C15B 110.9(6) . .
C13B C14B H14C 109.4 . .
C13B C14B H14D 109.4 . .
H14C C14B H14D 108.0 . .
O3B C14B C13B 111.0(8) . .
O3B C14B H14C 109.4 . .
O3B C14B H14D 109.4 . .
O4B C15B C13B 118.1(7) . .
O4B C15B O5B 126.1(7) . .
O5B C15B C13B 115.7(7) . .
C1B N1B C13B 118.0(7) . .
C5B N1B C1B 124.1(7) . .
C5B N1B C13B 117.9(7) . .
C15B O4B Gd1 134.6(5) . .
C15B O5B Gd2 133.7(5) . .
N1C C1C C2C 117.2(7) . .
O1C C1C C2C 122.8(8) . .
O1C C1C N1C 119.9(8) . .
C3C C2C C1C 118.4(8) . .
C6C C2C C1C 120.9(8) . .
C6C C2C C3C 120.7(9) . .
C2C C3C C9C 118.6(8) . .
C4C C3C C2C 122.9(8) . .
C4C C3C C9C 118.5(8) . .
C3C C4C C5C 118.8(7) . .
C12C C4C C3C 122.0(8) . .
C12C C4C C5C 119.2(8) . .
N1C C5C C4C 118.0(8) . .
O2C C5C C4C 122.9(8) . .
O2C C5C N1C 119.0(8) . .
C2C C6C H6C 120.2 . .
C2C C6C C7C 119.7(10) . .
C7C C6C H6C 120.2 . .
C6C C7C H7C 119.4 . .
C8C C7C C6C 121.2(10) . .
C8C C7C H7C 119.4 . .
C7C C8C H8C 119.2 . .
C7C C8C C9C 121.7(10) . .
C9C C8C H8C 119.2 . .
C8C C9C C3C 118.1(9) . .
C8C C9C C10C 122.7(9) . .
C10C C9C C3C 119.2(9) . .
C9C C10C H10C 120.2 . .
C11C C10C C9C 119.5(9) . .
C11C C10C H10C 120.2 . .
C10C C11C H11C 119.3 . .
C10C C11C C12C 121.3(9) . .
C12C C11C H11C 119.3 . .
C4C C12C C11C 119.4(9) . .
C4C C12C H12C 120.3 . .
C11C C12C H12C 120.3 . .
C14C C13C H13C 106.3 . .
C14C C13C C15C 115.0(12) . .
C15C C13C H13C 106.3 . .
N1C C13C H13C 106.3 . .
N1C C13C C14C 111.8(11) . .
N1C C13C C15C 110.4(7) . .
C13C C14C H14E 108.5 . .
C13C C14C H14F 108.5 . .
H14E C14C H14F 107.5 . .
O3C C14C C13C 115.0(17) . .
O3C C14C H14E 108.5 . .
O3C C14C H14F 108.5 . .
C14Z C13Z H13Z 105.1 . .
C14Z C13Z C15C 114.5(11) . .
C15C C13Z H13Z 105.1 . .
N1C C13Z H13Z 105.1 . .
N1C C13Z C14Z 115.4(14) . .
N1C C13Z C15C 110.4(7) . .
C13Z C14Z H14G 111.4 . .
C13Z C14Z H14H 111.4 . .
H14G C14Z H14H 109.3 . .
O3Z C14Z C13Z 101.9(14) . .
O3Z C14Z H14G 111.4 . .
O3Z C14Z H14H 111.4 . .
O4C C15C C13C 118.3(7) . .
O4C C15C C13Z 118.3(7) . .
O5C C15C C13C 120.1(7) . .
O5C C15C C13Z 120.1(7) . .
O5C C15C O4C 121.6(7) . .
C1C N1C C13C 118.0(7) . .
C1C N1C C13Z 118.0(7) . .
C5C N1C C1C 124.3(7) . .
C5C N1C C13C 117.6(7) . .
C5C N1C C13Z 117.6(7) . .
C15C O4C Gd1 92.6(4) . .
C15C O5C Gd1 92.5(4) . .
N1D C1D C2D 115.3(7) . .
O1D C1D C2D 124.2(7) . .
O1D C1D N1D 120.5(8) . .
C3D C2D C1D 120.0(7) . .
C6D C2D C1D 118.8(8) . .
C6D C2D C3D 121.2(8) . .
C2D C3D C4D 121.8(7) . .
C2D C3D C9D 119.3(8) . .
C4D C3D C9D 118.9(8) . .
C3D C4D C5D 118.4(7) . .
C12D C4D C3D 120.8(7) . .
C12D C4D C5D 120.8(7) . .
N1D C5D C4D 118.7(7) . .
O2D C5D C4D 122.0(7) . .
O2D C5D N1D 119.3(7) . .
C2D C6D H6D 120.6 . .
C2D C6D C7D 118.7(9) . .
C7D C6D H6D 120.6 . .
C6D C7D H7D 119.8 . .
C8D C7D C6D 120.5(8) . .
C8D C7D H7D 119.8 . .
C7D C8D H8D 119.1 . .
C7D C8D C9D 121.7(8) . .
C9D C8D H8D 119.1 . .
C8D C9D C3D 118.6(9) . .
C10D C9D C3D 118.2(8) . .
C10D C9D C8D 123.2(8) . .
C9D C10D H10D 119.2 . .
C11D C10D C9D 121.7(8) . .
C11D C10D H10D 119.2 . .
C10D C11D H11D 120.2 . .
C10D C11D C12D 119.6(9) . .
C12D C11D H11D 120.2 . .
C4D C12D C11D 120.8(8) . .
C4D C12D H12D 119.6 . .
C11D C12D H12D 119.6 . .
C14D C13D H13D 107.0 . .
C14D C13D C15D 114.0(6) . .
C15D C13D H13D 107.0 . .
N1D C13D H13D 107.0 . .
N1D C13D C14D 112.3(6) . .
N1D C13D C15D 109.0(6) . .
C13D C14D H14I 109.3 . .
C13D C14D H14J 109.3 . .
H14I C14D H14J 108.0 . .
O3D C14D C13D 111.4(6) . .
O3D C14D H14I 109.3 . .
O3D C14D H14J 109.3 . .
C13D C15D Gd1 96.0(4) . .
O4D C15D Gd1 43.8(3) . .
O4D C15D C13D 115.7(6) . .
O5D C15D Gd1 131.2(5) . .
O5D C15D C13D 117.6(7) . .
O5D C15D O4D 126.5(7) . .
C1D N1D C13D 116.1(6) . .
C5D N1D C1D 125.0(7) . .
C5D N1D C13D 118.7(6) . .
C5D O2D Gd1 147.0(5) . .
C14D O3D Gd1 122.4(4) . .
Gd1 O4D Gd2 105.51(18) . .
C15D O4D Gd1 114.7(4) . .
C15D O4D Gd2 133.8(4) . .
Tb1 O5D Gd1 0.0 8_665 8_665
C15D O5D Gd1 133.2(5) . 8_665
C15D O5D Tb1 133.2(5) . 8_665
C1S O6 Gd2 133.8(16) . .
O6 C1S H1SA 106.2 . .
O6 C1S H1SB 106.2 . .
H1SA C1S H1SB 106.4 . .
C2S C1S O6 125(3) . .
C2S C1S H1SA 106.2 . .
C2S C1S H1SB 106.2 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd2 3.9188(5) .
Gd1 O3A 2.466(5) .
Gd1 O4A 2.361(5) .
Gd1 O4B 2.336(5) .
Gd1 O4C 2.445(5) .
Gd1 O5C 2.452(5) .
Gd1 C15D 3.189(8) .
Gd1 O2D 2.469(5) .
Gd1 O3D 2.440(5) .
Gd1 O4D 2.431(5) .
Gd1 O5D 2.442(5) 8_665
Gd2 Gd1 3.9190(5) 8_665
Gd2 Tb1 3.9190(5) 8_665
Gd2 C15A 2.846(8) 8_665
Gd2 C15A 2.846(8) .
Gd2 O4A 2.377(5) .
Gd2 O4A 2.378(5) 8_665
Gd2 O5A 2.549(5) .
Gd2 O5A 2.549(5) 8_665
Gd2 O5B 2.342(5) 8_665
Gd2 O5B 2.341(5) .
Gd2 O4D 2.491(5) 8_665
Gd2 O4D 2.491(5) .
Gd2 O6 2.383(10) .
C1A C2A 1.469(11) .
C1A N1A 1.399(10) .
C1A O1A 1.203(9) .
C2A C3A 1.404(11) .
C2A C6A 1.376(11) .
C3A C4A 1.427(11) .
C3A C9A 1.426(11) .
C4A C5A 1.462(11) .
C4A C12A 1.363(11) .
C5A N1A 1.408(10) .
C5A O2A 1.213(9) .
C6A H6A 0.9500 .
C6A C7A 1.402(12) .
C7A H7A 0.9500 .
C7A C8A 1.368(12) .
C8A H8A 0.9500 .
C8A C9A 1.401(12) .
C9A C10A 1.426(12) .
C10A H10A 0.9500 .
C10A C11A 1.335(12) .
C11A H11A 0.9500 .
C11A C12A 1.418(12) .
C12A H12A 0.9500 .
C13A H13A 1.0000 .
C13A C14A 1.503(10) .
C13A C15A 1.505(10) .
C13A N1A 1.459(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A O3A 1.436(8) .
C15A O4A 1.279(8) .
C15A O5A 1.237(8) .
C1B C2B 1.479(12) .
C1B N1B 1.421(11) .
C1B O1B 1.218(11) .
C2B C3B 1.412(12) .
C2B C6B 1.384(12) .
C3B C4B 1.416(11) .
C3B C9B 1.408(12) .
C4B C5B 1.473(10) .
C4B C12B 1.358(11) .
C5B N1B 1.378(10) .
C5B O2B 1.219(9) .
C6B H6B 0.9500 .
C6B C7B 1.392(13) .
C7B H7B 0.9500 .
C7B C8B 1.364(14) .
C8B H8B 0.9500 .
C8B C9B 1.408(12) .
C9B C10B 1.412(12) .
C10B H10B 0.9500 .
C10B C11B 1.338(13) .
C11B H11B 0.9500 .
C11B C12B 1.412(12) .
C12B H12B 0.9500 .
C13B H13B 1.0000 .
C13B C14B 1.485(11) .
C13B C15B 1.546(10) .
C13B N1B 1.484(9) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B O3B 1.409(10) .
C15B O4B 1.248(9) .
C15B O5B 1.265(8) .
C1C C2C 1.490(12) .
C1C N1C 1.396(10) .
C1C O1C 1.229(10) .
C2C C3C 1.406(12) .
C2C C6C 1.375(12) .
C3C C4C 1.387(11) .
C3C C9C 1.440(12) .
C4C C5C 1.481(11) .
C4C C12C 1.362(11) .
C5C N1C 1.382(10) .
C5C O2C 1.232(9) .
C6C H6C 0.9500 .
C6C C7C 1.395(14) .
C7C H7C 0.9500 .
C7C C8C 1.344(14) .
C8C H8C 0.9500 .
C8C C9C 1.397(13) .
C9C C10C 1.399(13) .
C10C H10C 0.9500 .
C10C C11C 1.383(14) .
C11C H11C 0.9500 .
C11C C12C 1.395(12) .
C12C H12C 0.9500 .
C13C H13C 1.0000 .
C13C C14C 1.511(16) .
C13C C15C 1.538(11) .
C13C N1C 1.472(11) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C14C O3C 1.453(14) .
C13Z H13Z 1.0000 .
C13Z C14Z 1.507(16) .
C13Z C15C 1.538(11) .
C13Z N1C 1.472(11) .
C14Z H14G 0.9900 .
C14Z H14H 0.9900 .
C14Z O3Z 1.445(14) .
C15C O4C 1.257(9) .
C15C O5C 1.248(9) .
C1D C2D 1.474(11) .
C1D N1D 1.420(10) .
C1D O1D 1.215(9) .
C2D C3D 1.413(11) .
C2D C6D 1.400(10) .
C3D C4D 1.417(11) .
C3D C9D 1.424(11) .
C4D C5D 1.454(10) .
C4D C12D 1.353(11) .
C5D N1D 1.374(9) .
C5D O2D 1.237(8) .
C6D H6D 0.9500 .
C6D C7D 1.411(12) .
C7D H7D 0.9500 .
C7D C8D 1.383(12) .
C8D H8D 0.9500 .
C8D C9D 1.402(12) .
C9D C10D 1.402(12) .
C10D H10D 0.9500 .
C10D C11D 1.371(12) .
C11D H11D 0.9500 .
C11D C12D 1.402(11) .
C12D H12D 0.9500 .
C13D H13D 1.0000 .
C13D C14D 1.523(10) .
C13D C15D 1.546(10) .
C13D N1D 1.490(9) .
C14D H14I 0.9900 .
C14D H14J 0.9900 .
C14D O3D 1.416(8) .
C15D O4D 1.283(8) .
C15D O5D 1.236(8) .
O5D Gd1 2.443(5) 8_665
O5D Tb1 2.443(5) 8_665
O6 C1S 1.435(13) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.43(2) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Gd1 C15D O4D Gd2 148.3(7) .
Gd1 C15D O5D Gd1 -61.2(8) 8_665
Gd1 C15D O5D Tb1 -61.2(8) 8_665
Gd2 C15A O4A Gd1 156.2(9) .
Gd2 O6 C1S C2S -120(3) .
C1A C2A C3A C4A 4.1(11) .
C1A C2A C3A C9A -177.4(7) .
C1A C2A C6A C7A 178.4(7) .
C2A C1A N1A C5A -4.3(11) .
C2A C1A N1A C13A 178.9(6) .
C2A C3A C4A C5A 0.5(11) .
C2A C3A C4A C12A -179.4(8) .
C2A C3A C9A C8A -1.4(11) .
C2A C3A C9A C10A -179.7(7) .
C2A C6A C7A C8A -0.5(12) .
C3A C2A C6A C7A -0.6(12) .
C3A C4A C5A N1A -6.6(11) .
C3A C4A C5A O2A 173.1(7) .
C3A C4A C12A C11A -1.4(13) .
C3A C9A C10A C11A -0.4(12) .
C4A C3A C9A C8A 177.1(7) .
C4A C3A C9A C10A -1.1(11) .
C4A C5A N1A C1A 8.7(11) .
C4A C5A N1A C13A -174.4(6) .
C5A C4A C12A C11A 178.7(8) .
C6A C2A C3A C4A -177.0(7) .
C6A C2A C3A C9A 1.6(11) .
C6A C7A C8A C9A 0.7(12) .
C7A C8A C9A C3A 0.3(12) .
C7A C8A C9A C10A 178.4(8) .
C8A C9A C10A C11A -178.5(8) .
C9A C3A C4A C5A -178.1(7) .
C9A C3A C4A C12A 2.0(12) .
C9A C10A C11A C12A 1.0(13) .
C10A C11A C12A C4A -0.1(14) .
C12A C4A C5A N1A 173.3(7) .
C12A C4A C5A O2A -7.0(13) .
C13A C14A O3A Gd1 -74.0(7) .
C13A C15A O4A Gd1 -26.5(12) .
C13A C15A O4A Gd2 177.3(5) .
C13A C15A O5A Gd2 -177.7(7) .
C14A C13A C15A O4A -20.4(9) .
C14A C13A C15A O5A 161.1(7) .
C14A C13A N1A C1A 98.4(8) .
C14A C13A N1A C5A -78.7(8) .
C15A C13A C14A O3A 64.1(8) .
C15A C13A N1A C1A -133.8(7) .
C15A C13A N1A C5A 49.1(8) .
N1A C1A C2A C3A -2.4(11) .
N1A C1A C2A C6A 178.7(7) .
N1A C13A C14A O3A -170.4(6) .
N1A C13A C15A O4A -146.6(6) .
N1A C13A C15A O5A 34.9(10) .
O1A C1A C2A C3A 177.7(8) .
O1A C1A C2A C6A -1.2(12) .
O1A C1A N1A C5A 175.7(7) .
O1A C1A N1A C13A -1.2(11) .
O2A C5A N1A C1A -171.0(7) .
O2A C5A N1A C13A 5.9(10) .
O4A C15A O5A Gd2 3.8(7) .
O5A C15A O4A Gd1 152.0(6) .
O5A C15A O4A Gd2 -4.2(7) .
C1B C2B C3B C4B -1.3(13) .
C1B C2B C3B C9B 176.5(8) .
C1B C2B C6B C7B -177.7(9) .
C2B C1B N1B C5B 5.5(13) .
C2B C1B N1B C13B -173.9(7) .
C2B C3B C4B C5B 1.6(11) .
C2B C3B C4B C12B 179.6(8) .
C2B C3B C9B C8B 2.0(12) .
C2B C3B C9B C10B 179.9(8) .
C2B C6B C7B C8B 0.2(16) .
C3B C2B C6B C7B 0.6(15) .
C3B C4B C5B N1B 1.6(11) .
C3B C4B C5B O2B -177.8(7) .
C3B C4B C12B C11B -1.2(11) .
C3B C9B C10B C11B 2.3(13) .
C4B C3B C9B C8B 179.9(7) .
C4B C3B C9B C10B -2.2(12) .
C4B C5B N1B C1B -5.3(11) .
C4B C5B N1B C13B 174.1(6) .
C5B C4B C12B C11B 176.8(7) .
C6B C2B C3B C4B -179.6(8) .
C6B C2B C3B C9B -1.7(13) .
C6B C7B C8B C9B 0.1(15) .
C7B C8B C9B C3B -1.2(13) .
C7B C8B C9B C10B -179.0(9) .
C8B C9B C10B C11B -179.9(8) .
C9B C3B C4B C5B -176.2(7) .
C9B C3B C4B C12B 1.7(11) .
C9B C10B C11B C12B -1.9(14) .
C10B C11B C12B C4B 1.3(13) .
C12B C4B C5B N1B -176.4(7) .
C12B C4B C5B O2B 4.2(11) .
C13B C15B O4B Gd1 -158.7(5) .
C13B C15B O5B Gd2 135.2(6) .
C14B C13B C15B O4B -3.4(11) .
C14B C13B C15B O5B 179.1(7) .
C14B C13B N1B C1B 106.5(9) .
C14B C13B N1B C5B -73.0(9) .
C15B C13B C14B O3B 167.7(7) .
C15B C13B N1B C1B -124.4(8) .
C15B C13B N1B C5B 56.1(9) .
N1B C1B C2B C3B -2.1(13) .
N1B C1B C2B C6B 176.3(8) .
N1B C13B C14B O3B -64.6(10) .
N1B C13B C15B O4B -132.3(7) .
N1B C13B C15B O5B 50.2(10) .
O1B C1B C2B C3B -179.2(10) .
O1B C1B C2B C6B -0.9(16) .
O1B C1B N1B C5B -177.1(9) .
O1B C1B N1B C13B 3.4(13) .
O2B C5B N1B C1B 174.0(8) .
O2B C5B N1B C13B -6.5(11) .
O4B C15B O5B Gd2 -42.1(12) .
O5B C15B O4B Gd1 18.5(12) .
C1C C2C C3C C4C -0.2(12) .
C1C C2C C3C C9C -178.6(7) .
C1C C2C C6C C7C 179.1(8) .
C2C C1C N1C C5C 7.6(11) .
C2C C1C N1C C13C -176.7(7) .
C2C C1C N1C C13Z -176.7(7) .
C2C C3C C4C C5C 2.8(12) .
C2C C3C C4C C12C -177.6(8) .
C2C C3C C9C C8C -1.9(12) .
C2C C3C C9C C10C 177.4(7) .
C2C C6C C7C C8C 0.8(16) .
C3C C2C C6C C7C -1.8(14) .
C3C C4C C5C N1C -0.4(10) .
C3C C4C C5C O2C 178.7(7) .
C3C C4C C12C C11C 0.2(12) .
C3C C9C C10C C11C 0.4(13) .
C4C C3C C9C C8C 179.6(7) .
C4C C3C C9C C10C -1.1(12) .
C4C C5C N1C C1C -5.1(11) .
C4C C5C N1C C13C 179.2(7) .
C4C C5C N1C C13Z 179.2(7) .
C5C C4C C12C C11C 179.8(7) .
C6C C2C C3C C4C -179.2(8) .
C6C C2C C3C C9C 2.4(13) .
C6C C7C C8C C9C -0.4(16) .
C7C C8C C9C C3C 0.9(14) .
C7C C8C C9C C10C -178.3(9) .
C8C C9C C10C C11C 179.7(8) .
C9C C3C C4C C5C -178.8(7) .
C9C C3C C4C C12C 0.8(11) .
C9C C10C C11C C12C 0.5(13) .
C10C C11C C12C C4C -0.8(12) .
C12C C4C C5C N1C -180.0(7) .
C12C C4C C5C O2C -0.9(11) .
C13C C15C O4C Gd1 175.6(6) .
C13C C15C O5C Gd1 -175.7(6) .
C14C C13C C15C O4C -21.1(16) .
C14C C13C C15C O5C 160.1(14) .
C14C C13C N1C C1C 111.0(15) .
C14C C13C N1C C5C -73.0(16) .
C13Z C15C O4C Gd1 175.6(6) .
C13Z C15C O5C Gd1 -175.7(6) .
C14Z C13Z C15C O4C -16.4(17) .
C14Z C13Z C15C O5C 164.8(15) .
C14Z C13Z N1C C1C 108.5(12) .
C14Z C13Z N1C C5C -75.5(13) .
C15C C13C C14C O3C 53(3) .
C15C C13C N1C C1C -119.6(7) .
C15C C13C N1C C5C 56.4(9) .
C15C C13Z C14Z O3Z 155.0(14) .
C15C C13Z N1C C1C -119.6(7) .
C15C C13Z N1C C5C 56.4(9) .
N1C C1C C2C C3C -4.8(11) .
N1C C1C C2C C6C 174.2(8) .
N1C C13C C14C O3C 179.8(17) .
N1C C13C C15C O4C -148.8(7) .
N1C C13C C15C O5C 32.4(10) .
N1C C13Z C14Z O3Z -75(2) .
N1C C13Z C15C O4C -148.8(7) .
N1C C13Z C15C O5C 32.4(10) .
O1C C1C C2C C3C 177.9(8) .
O1C C1C C2C C6C -3.0(13) .
O1C C1C N1C C5C -175.1(7) .
O1C C1C N1C C13C 0.7(11) .
O1C C1C N1C C13Z 0.7(11) .
O2C C5C N1C C1C 175.8(7) .
O2C C5C N1C C13C 0.1(10) .
O2C C5C N1C C13Z 0.1(10) .
O4C C15C O5C Gd1 5.5(8) .
O5C C15C O4C Gd1 -5.6(8) .
C1D C2D C3D C4D 0.9(11) .
C1D C2D C3D C9D 179.8(7) .
C1D C2D C6D C7D 179.0(7) .
C2D C1D N1D C5D -10.5(10) .
C2D C1D N1D C13D 173.6(6) .
C2D C3D C4D C5D -2.6(11) .
C2D C3D C4D C12D 176.9(7) .
C2D C3D C9D C8D 0.2(11) .
C2D C3D C9D C10D -176.6(7) .
C2D C6D C7D C8D 2.3(13) .
C3D C2D C6D C7D -2.6(12) .
C3D C4D C5D N1D -2.1(10) .
C3D C4D C5D O2D 179.0(7) .
C3D C4D C12D C11D -0.7(12) .
C3D C9D C10D C11D 0.0(13) .
C4D C3D C9D C8D 179.1(7) .
C4D C3D C9D C10D 2.3(11) .
C4D C5D N1D C1D 9.1(11) .
C4D C5D N1D C13D -175.1(6) .
C4D C5D O2D Gd1 -135.5(7) .
C5D C4D C12D C11D 178.8(7) .
C6D C2D C3D C4D -177.5(7) .
C6D C2D C3D C9D 1.4(11) .
C6D C7D C8D C9D -0.8(13) .
C7D C8D C9D C3D -0.5(12) .
C7D C8D C9D C10D 176.2(8) .
C8D C9D C10D C11D -176.6(8) .
C9D C3D C4D C5D 178.5(7) .
C9D C3D C4D C12D -2.0(11) .
C9D C10D C11D C12D -2.7(14) .
C10D C11D C12D C4D 3.0(13) .
C12D C4D C5D N1D 178.4(7) .
C12D C4D C5D O2D -0.6(12) .
C13D C14D O3D Gd1 54.3(7) .
C13D C15D O4D Gd1 70.5(7) .
C13D C15D O4D Gd2 -141.2(5) .
C13D C15D O5D Gd1 170.9(4) 8_665
C13D C15D O5D Tb1 170.9(4) 8_665
C14D C13D C15D Gd1 41.7(6) .
C14D C13D C15D O4D 0.6(10) .
C14D C13D C15D O5D -175.0(6) .
C14D C13D N1D C1D 89.3(8) .
C14D C13D N1D C5D -86.8(8) .
C15D C13D C14D O3D -67.5(8) .
C15D C13D N1D C1D -143.4(6) .
C15D C13D N1D C5D 40.5(9) .
N1D C1D C2D C3D 5.2(10) .
N1D C1D C2D C6D -176.3(7) .
N1D C5D O2D Gd1 45.5(13) .
N1D C13D C14D O3D 57.1(8) .
N1D C13D C15D Gd1 -84.7(5) .
N1D C13D C15D O4D -125.7(6) .
N1D C13D C15D O5D 58.6(9) .
O1D C1D C2D C3D -176.3(7) .
O1D C1D C2D C6D 2.2(11) .
O1D C1D N1D C5D 170.9(7) .
O1D C1D N1D C13D -5.0(10) .
O2D C5D N1D C1D -171.9(7) .
O2D C5D N1D C13D 3.9(10) .
O4D C15D O5D Gd1 -4.2(11) 8_665
O4D C15D O5D Tb1 -4.2(11) 8_665
O5D C15D O4D Gd1 -114.3(7) .
O5D C15D O4D Gd2 34.0(11) .
