#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:49:27 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516561.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_4516561
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
'C120 H81 Ce1.41 Gd0.27 N8 O41 Tb1.32, 4(H2 O)'
_chemical_formula_sum            'C120 H89 Ce1.41 Gd0.27 N8 O45 Tb1.32'
_chemical_formula_weight         2812.79
_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                   14.9837(7)
_cell_length_b                   14.9837(7)
_cell_length_c                   55.753(5)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.878
_cell_measurement_theta_min      2.652
_cell_volume                     12517.2(14)
_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  0.0796
_diffrn_reflns_av_unetI/netI     0.0502
_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            134466
_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         25.070
_diffrn_reflns_theta_min         1.407
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             5643
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3806 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         11101
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0411
_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)+(0.0521P)²+4.4027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9911
_reflns_number_total             11101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01387_si_002.cif
_cod_data_source_block           10
_cod_original_cell_volume        12517.3(17)
_cod_database_code               4516561
_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.
;
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.719
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C13C, C13Z}
{Tb1, Gd1, Ce1}
{Tb2, Gd2, Ce2}
3. Restrained distances
 C14C-O3C = C14Z-O3Z
 1.45 with sigma of 0.01
 O1A-O3Z_$1
 -2.75 with sigma of 0.015
 Tb2-O6B
 2.36 with sigma of 0.01
 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(Tb1) = Uanis(Gd1) = Uanis(Ce1)
Uanis(Tb2) = Uanis(Gd2) = Uanis(Ce2)
Uiso(O6A) = Uiso(O6B)
5. Others
 Sof(O6B)=0.5*(1-FVAR(2))
 Sof(O6A)=0.5*FVAR(2)
 Fixed Sof: Tb1(0.44) Gd1(0.09) Ce1(0.47) Tb2(0.22) Gd2(0.045) Ce2(0.235)
 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)
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)
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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'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
Tb1 Tb 0.58127(2) 0.44321(3) 0.20085(2) 0.02218(11) Uani 0.44 1 d . . . . .
Gd1 Gd 0.58127(2) 0.44321(3) 0.20085(2) 0.02218(11) Uani 0.09 1 d . . . . .
Ce1 Ce 0.58127(2) 0.44321(3) 0.20085(2) 0.02218(11) Uani 0.47 1 d . . . . .
Tb2 Tb 0.43146(3) 0.56854(3) 0.2500 0.03567(17) Uani 0.44 2 d DS T P . .
Gd2 Gd 0.43146(3) 0.56854(3) 0.2500 0.03567(17) Uani 0.09 2 d S T P . .
Ce2 Ce 0.43146(3) 0.56854(3) 0.2500 0.03567(17) Uani 0.47 2 d S T P . .
C1A C 0.1666(6) 0.3435(6) 0.18485(14) 0.035(2) Uani 1 1 d . . . . .
C2A C 0.0730(6) 0.3685(6) 0.18087(15) 0.037(2) Uani 1 1 d . . . . .
C3A C 0.0474(6) 0.4574(6) 0.18106(14) 0.037(2) Uani 1 1 d . . . . .
C4A C 0.1109(5) 0.5286(6) 0.18423(15) 0.034(2) Uani 1 1 d . . . . .
C5A C 0.2064(6) 0.5057(6) 0.18649(14) 0.030(2) Uani 1 1 d . . . . .
C6A C 0.0127(6) 0.3017(8) 0.17600(15) 0.048(3) Uani 1 1 d . . . . .
H6A H 0.0311 0.2411 0.1750 0.058 Uiso 1 1 calc R . . . .
C7A C -0.0789(7) 0.3265(8) 0.17250(16) 0.051(3) Uani 1 1 d . . . . .
H7A H -0.1218 0.2810 0.1697 0.062 Uiso 1 1 calc R . . . .
C8A C -0.1057(6) 0.4109(9) 0.17300(16) 0.055(3) Uani 1 1 d . . . . .
H8A H -0.1668 0.4244 0.1702 0.066 Uiso 1 1 calc R . . . .
C9A C -0.0449(6) 0.4813(8) 0.17759(15) 0.050(3) Uani 1 1 d . . . . .
C10A C -0.0678(6) 0.5729(8) 0.17819(17) 0.052(3) Uani 1 1 d . . . . .
H10A H -0.1284 0.5895 0.1758 0.063 Uiso 1 1 calc R . . . .
C11A C -0.0084(7) 0.6359(8) 0.18190(19) 0.054(3) Uani 1 1 d . . . . .
H11A H -0.0275 0.6962 0.1829 0.065 Uiso 1 1 calc R . . . .
C12A C 0.0848(6) 0.6155(7) 0.18449(15) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.1275 0.6619 0.1864 0.054 Uiso 1 1 calc R . . . .
C13A C 0.3207(5) 0.3941(5) 0.19315(13) 0.0277(19) Uani 1 1 d . . . . .
H13A H 0.3236 0.3299 0.1980 0.033 Uiso 1 1 calc R . . . .
C14A C 0.3788(5) 0.4030(6) 0.17084(13) 0.0304(19) Uani 1 1 d . . . . .
H14A H 0.3514 0.3697 0.1574 0.036 Uiso 1 1 calc R . . . .
H14B H 0.3833 0.4665 0.1662 0.036 Uiso 1 1 calc R . . . .
C15A C 0.3531(5) 0.4475(5) 0.21449(15) 0.0300(19) Uani 1 1 d . . . . .
N1A N 0.2264(4) 0.4133(5) 0.18817(11) 0.0282(15) Uani 1 1 d . . . . .
O1A O 0.1933(4) 0.2676(4) 0.18591(11) 0.0445(16) Uani 1 1 d D . . . .
O2A O 0.2649(4) 0.5600(4) 0.18742(10) 0.0333(13) Uani 1 1 d . . . . .
O3A O 0.4666(3) 0.3678(4) 0.17576(9) 0.0323(14) Uani 1 1 d . . . . .
O4A O 0.4325(3) 0.4778(3) 0.21323(9) 0.0281(12) Uani 1 1 d . . . . .
O5A O 0.3072(4) 0.4604(4) 0.23244(9) 0.0419(16) Uani 1 1 d . . . . .
C1B C 0.3836(7) 0.8592(7) 0.18720(17) 0.045(2) Uani 1 1 d . . . . .
C2B C 0.4012(6) 0.9555(6) 0.19194(16) 0.042(2) Uani 1 1 d . . . . .
C3B C 0.4901(6) 0.9874(6) 0.19284(14) 0.034(2) Uani 1 1 d . . . . .
C4B C 0.5619(6) 0.9276(5) 0.19052(13) 0.0317(19) Uani 1 1 d . . . . .
C5B C 0.5451(6) 0.8317(5) 0.18574(14) 0.031(2) Uani 1 1 d . . . . .
C6B C 0.3309(7) 1.0149(7) 0.19417(18) 0.055(3) Uani 1 1 d . . . . .
H6B H 0.2711 0.9940 0.1932 0.066 Uiso 1 1 calc R . . . .
C7B C 0.3479(8) 1.1057(7) 0.1978(2) 0.062(3) Uani 1 1 d . . . . .
H7B H 0.2994 1.1459 0.1998 0.074 Uiso 1 1 calc R . . . .
C8B C 0.4320(9) 1.1369(6) 0.19845(17) 0.060(3) Uani 1 1 d . . . . .
H8B H 0.4417 1.1991 0.2005 0.072 Uiso 1 1 calc R . . . .
C9B C 0.5065(7) 1.0792(6) 0.19624(15) 0.043(2) Uani 1 1 d . . . . .
C10B C 0.5960(7) 1.1088(6) 0.19729(16) 0.047(3) Uani 1 1 d . . . . .
H10B H 0.6083 1.1702 0.1999 0.056 Uiso 1 1 calc R . . . .
C11B C 0.6631(8) 1.0517(7) 0.19463(16) 0.053(3) Uani 1 1 d . . . . .
H11B H 0.7227 1.0734 0.1949 0.064 Uiso 1 1 calc R . . . .
C12B C 0.6478(7) 0.9590(6) 0.19145(14) 0.040(2) Uani 1 1 d . . . . .
H12B H 0.6966 0.9190 0.1900 0.048 Uiso 1 1 calc R . . . .
C13B C 0.4423(6) 0.7098(5) 0.17707(15) 0.036(2) Uani 1 1 d . . . . .
H13B H 0.3770 0.6996 0.1795 0.043 Uiso 1 1 calc R . . . .
C14B C 0.4600(7) 0.6889(6) 0.15136(17) 0.055(3) Uani 1 1 d . . . . .
H14C H 0.5224 0.7048 0.1474 0.066 Uiso 1 1 calc R . . . .
H14D H 0.4525 0.6240 0.1487 0.066 Uiso 1 1 calc R . . . .
C15B C 0.4896(6) 0.6461(5) 0.19475(14) 0.0316(19) Uani 1 1 d . . . . .
N1B N 0.4581(5) 0.8041(4) 0.18362(12) 0.0305(16) Uani 1 1 d . . . . .
O1B O 0.3076(5) 0.8278(5) 0.18628(15) 0.068(2) Uani 1 1 d . . . . .
O2B O 0.6049(4) 0.7775(4) 0.18364(11) 0.0426(15) Uani 1 1 d . . . . .
O3B O 0.4009(6) 0.7366(5) 0.13611(13) 0.075(2) Uani 1 1 d . . . . .
O4B O 0.5336(3) 0.5827(3) 0.18595(9) 0.0318(13) Uani 1 1 d . . . . .
O5B O 0.4766(4) 0.6610(4) 0.21674(9) 0.0370(14) Uani 1 1 d . . . . .
C1C C 0.7202(6) 0.1521(6) 0.13431(15) 0.042(2) Uani 1 1 d . . . . .
C2C C 0.6879(6) 0.0610(6) 0.13115(14) 0.039(2) Uani 1 1 d . . . . .
C3C C 0.5957(6) 0.0438(6) 0.13146(14) 0.035(2) Uani 1 1 d . . . . .
C4C C 0.5332(6) 0.1125(6) 0.13456(14) 0.037(2) Uani 1 1 d . . . . .
C5C C 0.5659(6) 0.2061(6) 0.13652(13) 0.035(2) Uani 1 1 d . . . . .
C6C C 0.7473(7) -0.0071(7) 0.12800(16) 0.048(3) Uani 1 1 d . . . . .
H6C H 0.8096 0.0047 0.1276 0.057 Uiso 1 1 calc R . . . .
C7C C 0.7149(9) -0.0959(7) 0.12530(18) 0.063(3) Uani 1 1 d . . . . .
H7C H 0.7560 -0.1435 0.1230 0.076 Uiso 1 1 calc R . . . .
C8C C 0.6287(10) -0.1126(7) 0.12591(17) 0.063(4) Uani 1 1 d . . . . .
H8C H 0.6092 -0.1725 0.1239 0.076 Uiso 1 1 calc R . . . .
C9C C 0.5635(8) -0.0452(6) 0.12937(14) 0.045(3) Uani 1 1 d . . . . .
C10C C 0.4730(8) -0.0604(8) 0.13042(15) 0.055(3) Uani 1 1 d . . . . .
H10C H 0.4513 -0.1197 0.1288 0.066 Uiso 1 1 calc R . . . .
C11C C 0.4133(7) 0.0077(9) 0.13380(16) 0.057(3) Uani 1 1 d . . . . .
H11C H 0.3513 -0.0046 0.1349 0.069 Uiso 1 1 calc R . . . .
C12C C 0.4445(6) 0.0957(7) 0.13558(14) 0.044(2) Uani 1 1 d . . . . .
H12C H 0.4034 0.1435 0.1375 0.053 Uiso 1 1 calc R . . . .
C13C C 0.6857(6) 0.3135(6) 0.13687(17) 0.045(2) Uiso 0.5 1 d . . . A 1
H13C H 0.7517 0.3081 0.1391 0.053 Uiso 0.5 1 calc R . . A 1
C14C C 0.678(3) 0.3624(17) 0.1148(4) 0.108(3) Uiso 0.5 1 d D . . A 1
H14E H 0.6152 0.3576 0.1096 0.130 Uiso 0.5 1 calc R . . A 1
H14F H 0.7145 0.3304 0.1028 0.130 Uiso 0.5 1 calc R . . A 1
O3C O 0.7022(13) 0.4559(14) 0.1133(3) 0.108(3) Uiso 0.5 1 d D . . A 1
C13Z C 0.6857(6) 0.3135(6) 0.13687(17) 0.045(2) Uiso 0.5 1 d . . . A 2
H13Z H 0.7519 0.3092 0.1387 0.053 Uiso 0.5 1 calc R . . A 2
C14Z C 0.674(2) 0.364(2) 0.1151(4) 0.108(3) Uiso 0.5 1 d D . . A 2
H14G H 0.6774 0.4283 0.1184 0.130 Uiso 0.5 1 calc R . . A 2
H14H H 0.6147 0.3505 0.1080 0.130 Uiso 0.5 1 calc R . . A 2
O3Z O 0.7444(13) 0.3368(12) 0.0989(3) 0.108(3) Uiso 0.5 1 d D . . A 2
C15C C 0.6552(5) 0.3598(6) 0.15976(14) 0.0301(19) Uani 1 1 d . . . . .
N1C N 0.6562(5) 0.2206(5) 0.13560(12) 0.0364(17) Uani 1 1 d . . . . .
O1C O 0.7992(4) 0.1732(5) 0.13509(12) 0.0562(19) Uani 1 1 d . . . . .
O2C O 0.5143(4) 0.2694(4) 0.13866(10) 0.0407(15) Uani 1 1 d . . . . .
O4C O 0.6427(4) 0.4426(4) 0.15962(9) 0.0403(15) Uani 1 1 d . . . . .
O5C O 0.6449(3) 0.3134(4) 0.17836(10) 0.0309(13) Uani 1 1 d . . . . .
C1D C 0.9076(6) 0.4982(7) 0.24243(15) 0.042(2) Uani 1 1 d . . . . .
C2D C 0.9717(5) 0.4222(7) 0.24248(13) 0.038(2) Uani 1 1 d . . . . .
C3D C 0.9429(6) 0.3360(6) 0.23628(14) 0.039(2) Uani 1 1 d . . . . .
C4D C 0.8535(6) 0.3191(6) 0.22971(14) 0.036(2) Uani 1 1 d . . . . .
C5D C 0.7884(6) 0.3928(6) 0.22997(13) 0.030(2) Uani 1 1 d . . . . .
C6D C 1.0606(6) 0.4406(8) 0.24778(15) 0.050(3) Uani 1 1 d . . . . .
H6D H 1.0793 0.4996 0.2515 0.059 Uiso 1 1 calc R . . . .
C7D C 1.1224(7) 0.3690(9) 0.24753(17) 0.058(3) Uani 1 1 d . . . . .
H7D H 1.1836 0.3795 0.2510 0.070 Uiso 1 1 calc R . . . .
C8D C 1.0923(7) 0.2815(9) 0.24201(17) 0.060(3) Uani 1 1 d . . . . .
H8D H 1.1339 0.2337 0.2424 0.072 Uiso 1 1 calc R . . . .
C9D C 1.0048(6) 0.2635(8) 0.23607(16) 0.048(3) Uani 1 1 d . . . . .
C10D C 0.9743(7) 0.1797(7) 0.22889(17) 0.054(3) Uani 1 1 d . . . . .
H10D H 1.0147 0.1309 0.2291 0.065 Uiso 1 1 calc R . . . .
C11D C 0.8876(7) 0.1651(7) 0.22157(17) 0.050(3) Uani 1 1 d . . . . .
H11D H 0.8694 0.1080 0.2160 0.061 Uiso 1 1 calc R . . . .
C12D C 0.8273(6) 0.2353(6) 0.22245(15) 0.038(2) Uani 1 1 d . . . . .
H12D H 0.7670 0.2254 0.2180 0.046 Uiso 1 1 calc R . . . .
C13D C 0.7515(5) 0.5490(5) 0.24032(15) 0.0317(19) Uani 1 1 d . . . . .
H13D H 0.7764 0.5924 0.2522 0.038 Uiso 1 1 calc R . . . .
C14D C 0.7387(6) 0.5999(6) 0.21669(13) 0.0320(19) Uani 1 1 d . . . . .
H14I H 0.6920 0.6459 0.2188 0.038 Uiso 1 1 calc R . . . .
H14J H 0.7950 0.6305 0.2124 0.038 Uiso 1 1 calc R . . . .
C15D C 0.6639(5) 0.5126(5) 0.25102(14) 0.0285(19) Uani 1 1 d . . . . .
N1D N 0.8178(4) 0.4764(5) 0.23776(12) 0.0325(17) Uani 1 1 d . . . . .
O1D O 0.9275(4) 0.5756(5) 0.24601(10) 0.0440(15) Uani 1 1 d . . . . .
O2D O 0.7105(3) 0.3831(3) 0.22427(9) 0.0281(12) Uani 1 1 d . . . . .
O3D O 0.7136(3) 0.5412(4) 0.19766(9) 0.0297(13) Uani 1 1 d . . . . .
O4D O 0.5928(3) 0.5257(3) 0.23876(8) 0.0239(12) Uani 1 1 d . . . . .
O5D O 0.6684(3) 0.4758(3) 0.27096(9) 0.0266(12) Uani 1 1 d . . . . .
O6A O 0.2873(8) 0.6439(8) 0.2308(2) 0.022(3) Uiso 0.406(6) 1 d . . . . .
O6B O 0.3207(6) 0.6793(6) 0.2500 0.022(3) Uiso 0.187(13) 2 d DS T P . .
O7 O 0.7288(4) 0.6648(4) 0.16346(11) 0.0452(16) Uani 1 1 d . . . . .
O8 O 0.2324(7) 0.8388(7) 0.13396(18) 0.105(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'
Ce Ce -0.2486 2.6331 '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 Tb1 Tb2 102.16(12) . .
O3A Tb1 O5C 68.17(17) . .
O3A Tb1 O2D 131.64(17) . .
O4A Tb1 Tb2 34.83(12) . .
O4A Tb1 O3A 67.46(16) . .
O4A Tb1 O4C 128.00(19) . .
O4A Tb1 O5C 131.93(17) . .
O4A Tb1 O2D 130.46(17) . .
O4A Tb1 O3D 129.78(17) . .
O4A Tb1 O4D 73.04(16) . .
O4A Tb1 O5D 68.70(17) . 8_665
O4B Tb1 Tb2 69.90(13) . .
O4B Tb1 O3A 89.75(18) . .
O4B Tb1 O4A 68.15(18) . .
O4B Tb1 O4C 77.83(19) . .
O4B Tb1 O5C 128.84(18) . .
O4B Tb1 O2D 137.39(18) . .
O4B Tb1 O3D 72.02(17) . .
O4B Tb1 O4D 83.01(17) . .
O4B Tb1 O5D 136.47(17) . 8_665
O4C Tb1 Tb2 147.62(14) . .
O4C Tb1 O3A 74.51(18) . .
O4C Tb1 O5C 52.42(18) . .
O4C Tb1 O2D 101.24(18) . .
O5C Tb1 Tb2 156.89(13) . .
O5C Tb1 O2D 71.77(17) . .
O2D Tb1 Tb2 104.19(12) . .
O3D Tb1 Tb2 102.71(12) . .
O3D Tb1 O3A 141.53(17) . .
O3D Tb1 O4C 68.74(17) . .
O3D Tb1 O5C 96.88(17) . .
O3D Tb1 O2D 68.33(17) . .
O4D Tb1 Tb2 38.29(12) . .
O4D Tb1 O3A 139.64(17) . .
O4D Tb1 O4C 140.81(18) . .
O4D Tb1 O5C 142.74(16) . .
O4D Tb1 O2D 71.17(16) . .
O4D Tb1 O3D 72.93(16) . .
O5D Tb1 Tb2 71.68(11) 8_665 .
O5D Tb1 O3A 79.01(17) 8_665 .
O5D Tb1 O4C 136.30(18) 8_665 .
O5D Tb1 O5C 85.65(17) 8_665 .
O5D Tb1 O2D 71.95(17) 8_665 .
O5D Tb1 O3D 137.01(16) 8_665 .
O5D Tb1 O4D 79.40(16) 8_665 .
Tb1 Tb2 Tb1 86.708(17) 8_665 .
Tb1 Tb2 Gd1 0.000(12) 8_665 8_665
Tb1 Tb2 Ce1 0.000(12) 8_665 8_665
Gd1 Tb2 Tb1 86.7 8_665 .
Gd1 Tb2 Ce1 0.000(12) 8_665 8_665
Ce1 Tb2 Tb1 86.7 8_665 .
C15A Tb2 Tb1 107.63(15) 8_665 .
C15A Tb2 Tb1 107.63(15) . 8_665
C15A Tb2 Tb1 58.17(16) . .
C15A Tb2 Tb1 58.17(16) 8_665 8_665
C15A Tb2 Gd1 107.63(15) . 8_665
C15A Tb2 Gd1 58.17(16) 8_665 8_665
C15A Tb2 Ce1 107.63(15) . 8_665
C15A Tb2 Ce1 58.17(16) 8_665 8_665
C15A Tb2 C15A 162.2(3) 8_665 .
O4A Tb2 Tb1 104.90(12) 8_665 .
O4A Tb2 Tb1 33.70(12) . .
O4A Tb2 Tb1 104.89(12) . 8_665
O4A Tb2 Tb1 33.70(12) 8_665 8_665
O4A Tb2 Gd1 104.89(12) . 8_665
O4A Tb2 Gd1 33.70(12) 8_665 8_665
O4A Tb2 Ce1 33.70(12) 8_665 8_665
O4A Tb2 Ce1 104.89(12) . 8_665
O4A Tb2 C15A 141.31(19) . 8_665
O4A Tb2 C15A 25.49(19) 8_665 8_665
O4A Tb2 C15A 25.49(19) . .
O4A Tb2 C15A 141.31(19) 8_665 .
O4A Tb2 O4A 133.4(2) . 8_665
O4A Tb2 O5A 133.72(17) . 8_665
O4A Tb2 O5A 50.19(16) 8_665 8_665
O4A Tb2 O5A 133.72(17) 8_665 .
O4A Tb2 O5A 50.19(16) . .
O4A Tb2 O4D 69.75(16) . .
O4A Tb2 O4D 71.50(16) . 8_665
O4A Tb2 O4D 69.76(16) 8_665 8_665
O4A Tb2 O4D 71.50(16) 8_665 .
O4A Tb2 O6A 141.9(3) 8_665 .
O4A Tb2 O6A 84.5(3) 8_665 8_665
O4A Tb2 O6A 84.5(3) . .
O4A Tb2 O6A 141.9(3) . 8_665
O5A Tb2 Tb1 81.65(12) . .
O5A Tb2 Tb1 103.82(13) . 8_665
O5A Tb2 Tb1 81.64(12) 8_665 8_665
O5A Tb2 Tb1 103.82(13) 8_665 .
O5A Tb2 Gd1 103.82(13) . 8_665
O5A Tb2 Gd1 81.64(12) 8_665 8_665
O5A Tb2 Ce1 103.82(13) . 8_665
O5A Tb2 Ce1 81.64(12) 8_665 8_665
O5A Tb2 C15A 158.1(2) 8_665 .
O5A Tb2 C15A 24.82(19) . .
O5A Tb2 C15A 158.1(2) . 8_665
O5A Tb2 C15A 24.81(19) 8_665 8_665
O5A Tb2 O5A 172.6(3) . 8_665
O5A Tb2 O6A 110.3(3) . 8_665
O5A Tb2 O6A 62.7(3) . .
O5A Tb2 O6A 62.7(3) 8_665 8_665
O5A Tb2 O6A 110.3(3) 8_665 .
O5B Tb2 Tb1 135.71(14) 8_665 .
O5B Tb2 Tb1 65.58(13) 8_665 8_665
O5B Tb2 Tb1 135.71(14) . 8_665
O5B Tb2 Tb1 65.57(13) . .
O5B Tb2 Gd1 65.58(13) 8_665 8_665
O5B Tb2 Gd1 135.71(14) . 8_665
O5B Tb2 Ce1 135.71(14) . 8_665
O5B Tb2 Ce1 65.58(13) 8_665 8_665
O5B Tb2 C15A 87.0(2) 8_665 8_665
O5B Tb2 C15A 87.0(2) . .
O5B Tb2 C15A 96.7(2) 8_665 .
O5B Tb2 C15A 96.7(2) . 8_665
O5B Tb2 O4A 71.04(18) . .
O5B Tb2 O4A 119.29(18) . 8_665
O5B Tb2 O4A 71.04(18) 8_665 8_665
O5B Tb2 O4A 119.29(18) 8_665 .
O5B Tb2 O5A 105.29(19) 8_665 8_665
O5B Tb2 O5A 73.11(18) 8_665 .
O5B Tb2 O5A 105.29(19) . .
O5B Tb2 O5A 73.12(18) . 8_665
O5B Tb2 O5B 156.0(3) 8_665 .
O5B Tb2 O4D 72.13(17) 8_665 8_665
O5B Tb2 O4D 130.97(17) . 8_665
O5B Tb2 O4D 130.97(17) 8_665 .
O5B Tb2 O4D 72.13(17) . .
O5B Tb2 O6A 71.0(3) 8_665 8_665
O5B Tb2 O6A 71.0(3) . .
O5B Tb2 O6A 87.8(3) . 8_665
O5B Tb2 O6A 87.8(3) 8_665 .
O4D Tb2 Tb1 65.64(10) . 8_665
O4D Tb2 Tb1 36.13(10) . .
O4D Tb2 Tb1 65.64(10) 8_665 .
O4D Tb2 Tb1 36.13(10) 8_665 8_665
O4D Tb2 Gd1 36.13(10) 8_665 8_665
O4D Tb2 Gd1 65.64(10) . 8_665
O4D Tb2 Ce1 36.13(10) 8_665 8_665
O4D Tb2 Ce1 65.64(10) . 8_665
O4D Tb2 C15A 71.56(18) 8_665 .
O4D Tb2 C15A 71.56(18) . 8_665
O4D Tb2 C15A 93.28(19) . .
O4D Tb2 C15A 93.28(19) 8_665 8_665
O4D Tb2 O5A 114.57(17) 8_665 8_665
O4D Tb2 O5A 72.07(17) . 8_665
O4D Tb2 O5A 114.57(17) . .
O4D Tb2 O5A 72.07(17) 8_665 .
O4D Tb2 O4D 65.9(2) 8_665 .
O4D Tb2 O6A 140.2(3) 8_665 8_665
O4D Tb2 O6A 134.2(3) 8_665 .
O4D Tb2 O6A 134.2(3) . 8_665
O4D Tb2 O6A 140.2(3) . .
O6A Tb2 Tb1 112.2(3) 8_665 8_665
O6A Tb2 Tb1 153.2(3) . 8_665
O6A Tb2 Tb1 112.2(3) . .
O6A Tb2 Tb1 153.2(3) 8_665 .
O6A Tb2 Gd1 112.2(3) 8_665 8_665
O6A Tb2 Gd1 153.2(3) . 8_665
O6A Tb2 Ce1 153.2(3) . 8_665
O6A Tb2 Ce1 112.2(3) 8_665 8_665
O6A Tb2 C15A 127.2(3) . 8_665
O6A Tb2 C15A 70.5(3) 8_665 8_665
O6A Tb2 C15A 70.5(3) . .
O6A Tb2 C15A 127.2(3) 8_665 .
O6A Tb2 O6A 58.3(5) . 8_665
O6B Tb2 Tb1 136.646(9) . .
O6B Tb2 Tb1 136.647(9) . 8_665
O6B Tb2 Gd1 136.647(9) . 8_665
O6B Tb2 Ce1 136.647(9) . 8_665
O6B Tb2 C15A 98.89(15) . 8_665
O6B Tb2 C15A 98.88(15) . .
O6B Tb2 O4A 113.29(12) . .
O6B Tb2 O4A 113.29(12) . 8_665
O6B Tb2 O5A 86.31(14) . .
O6B Tb2 O5A 86.31(14) . 8_665
O6B Tb2 O5B 78.00(13) . 8_665
O6B Tb2 O5B 78.00(13) . .
O6B Tb2 O4D 147.03(10) . 8_665
O6B Tb2 O4D 147.03(10) . .
O6B Tb2 O6A 29.1(3) . 8_665
O6B Tb2 O6A 29.1(3) . .
N1A C1A C2A 116.4(8) . .
O1A C1A C2A 124.3(8) . .
O1A C1A N1A 119.3(8) . .
C3A C2A C1A 120.5(8) . .
C6A C2A C1A 118.1(9) . .
C6A C2A C3A 121.3(9) . .
C2A C3A C4A 122.0(8) . .
C2A C3A C9A 120.1(9) . .
C4A C3A C9A 117.8(9) . .
C3A C4A C5A 118.5(8) . .
C12A C4A C3A 121.4(8) . .
C12A C4A C5A 120.0(8) . .
N1A C5A C4A 115.9(8) . .
O2A C5A C4A 123.7(8) . .
O2A C5A N1A 120.4(7) . .
C2A C6A H6A 121.1 . .
C2A C6A C7A 117.7(11) . .
C7A C6A H6A 121.1 . .
C6A C7A H7A 118.9 . .
C8A C7A C6A 122.3(10) . .
C8A C7A H7A 118.9 . .
C7A C8A H8A 119.4 . .
C7A C8A C9A 121.2(9) . .
C9A C8A H8A 119.4 . .
C8A C9A C3A 117.2(10) . .
C10A C9A C3A 118.0(10) . .
C10A C9A C8A 124.8(10) . .
C9A C10A H10A 118.8 . .
C11A C10A C9A 122.5(9) . .
C11A C10A H10A 118.8 . .
C10A C11A H11A 119.3 . .
C10A C11A C12A 121.5(10) . .
C12A C11A H11A 119.3 . .
C4A C12A C11A 118.8(10) . .
C4A C12A H12A 120.6 . .
C11A C12A H12A 120.6 . .
C14A C13A H13A 106.3 . .
C15A C13A H13A 106.3 . .
C15A C13A C14A 114.4(7) . .
N1A C13A H13A 106.3 . .
N1A C13A C14A 112.2(6) . .
N1A C13A C15A 110.7(6) . .
C13A C14A H14A 109.8 . .
C13A C14A H14B 109.8 . .
H14A C14A H14B 108.2 . .
O3A C14A C13A 109.5(6) . .
O3A C14A H14A 109.8 . .
O3A C14A H14B 109.8 . .
C13A C15A Tb2 170.6(6) . .
O4A C15A Tb2 56.2(4) . .
O4A C15A C13A 116.3(7) . .
O5A C15A Tb2 65.0(4) . .
O5A C15A C13A 122.9(7) . .
O5A C15A O4A 120.7(7) . .
C1A N1A C5A 126.1(7) . .
C1A N1A C13A 119.9(7) . .
C5A N1A C13A 114.0(6) . .
C14A O3A Tb1 124.8(4) . .
Tb1 O4A Tb2 111.47(19) . .
C15A O4A Tb1 144.0(5) . .
C15A O4A Tb2 98.3(5) . .
C15A O5A Tb2 90.2(5) . .
N1B C1B C2B 117.0(9) . .
O1B C1B C2B 122.7(9) . .
O1B C1B N1B 120.3(9) . .
C3B C2B C1B 119.9(8) . .
C6B C2B C1B 120.2(10) . .
C6B C2B C3B 119.7(9) . .
C4B C3B C2B 120.1(8) . .
C4B C3B C9B 120.1(9) . .
C9B C3B C2B 119.8(8) . .
C3B C4B C5B 120.3(8) . .
C12B C4B C3B 119.7(8) . .
C12B C4B C5B 119.9(8) . .
N1B C5B C4B 117.9(7) . .
O2B C5B C4B 122.7(8) . .
O2B C5B N1B 119.4(8) . .
C2B C6B H6B 120.0 . .
C2B C6B C7B 120.0(11) . .
C7B C6B H6B 120.0 . .
C6B C7B H7B 119.6 . .
C8B C7B C6B 120.9(10) . .
C8B C7B H7B 119.6 . .
C7B C8B H8B 119.2 . .
C7B C8B C9B 121.6(10) . .
C9B C8B H8B 119.2 . .
C3B C9B C8B 118.0(10) . .
C3B C9B C10B 118.4(8) . .
C10B C9B C8B 123.6(10) . .
C9B C10B H10B 119.6 . .
C11B C10B C9B 120.8(9) . .
C11B C10B H10B 119.6 . .
C10B C11B H11B 119.3 . .
C10B C11B C12B 121.4(10) . .
C12B C11B H11B 119.3 . .
C4B C12B C11B 119.6(9) . .
C4B C12B H12B 120.2 . .
C11B C12B H12B 120.2 . .
C14B C13B H13B 105.6 . .
C14B C13B C15B 113.7(7) . .
C15B C13B H13B 105.6 . .
N1B C13B H13B 105.6 . .
N1B C13B C14B 114.2(7) . .
N1B C13B C15B 111.1(7) . .
C13B C14B H14C 109.4 . .
C13B C14B H14D 109.4 . .
H14C C14B H14D 108.0 . .
O3B C14B C13B 111.1(8) . .
O3B C14B H14C 109.4 . .
O3B C14B H14D 109.4 . .
O4B C15B C13B 117.3(7) . .
O4B C15B O5B 126.5(7) . .
O5B C15B C13B 116.1(7) . .
C1B N1B C13B 118.0(7) . .
C5B N1B C1B 124.5(7) . .
C5B N1B C13B 117.5(7) . .
C15B O4B Tb1 133.7(5) . .
C15B O5B Tb2 133.5(5) . .
N1C C1C C2C 117.6(8) . .
O1C C1C C2C 124.4(8) . .
O1C C1C N1C 117.9(9) . .
C3C C2C C1C 119.7(8) . .
C6C C2C C1C 119.9(9) . .
C6C C2C C3C 120.4(9) . .
C2C C3C C9C 120.2(9) . .
C4C C3C C2C 121.6(8) . .
C4C C3C C9C 118.1(9) . .
C3C C4C C5C 118.7(8) . .
C12C C4C C3C 121.6(9) . .
C12C C4C C5C 119.7(9) . .
N1C C5C C4C 118.1(8) . .
O2C C5C C4C 121.8(8) . .
O2C C5C N1C 120.1(8) . .
C2C C6C H6C 120.3 . .
C2C C6C C7C 119.3(10) . .
C7C C6C H6C 120.3 . .
C6C C7C H7C 119.7 . .
C8C C7C C6C 120.6(10) . .
C8C C7C H7C 119.7 . .
C7C C8C H8C 118.6 . .
C7C C8C C9C 122.9(11) . .
C9C C8C H8C 118.6 . .
C8C C9C C3C 116.5(10) . .
C10C C9C C3C 119.0(10) . .
C10C C9C C8C 124.5(11) . .
C9C C10C H10C 119.1 . .
C11C C10C C9C 121.7(10) . .
C11C C10C H10C 119.1 . .
C10C C11C H11C 120.2 . .
C10C C11C C12C 119.5(10) . .
C12C C11C H11C 120.2 . .
C4C C12C C11C 119.9(10) . .
C4C C12C H12C 120.0 . .
C11C C12C H12C 120.0 . .
C14C C13C H13C 103.2 . .
C14C C13C C15C 117.5(15) . .
C14C C13C N1C 114.9(14) . .
C15C C13C H13C 103.2 . .
N1C C13C H13C 103.2 . .
N1C C13C C15C 112.5(7) . .
C13C C14C H14E 106.9 . .
C13C C14C H14F 106.9 . .
C13C C14C O3C 122(2) . .
H14E C14C H14F 106.7 . .
O3C C14C H14E 106.9 . .
O3C C14C H14F 106.9 . .
C14Z C13Z H13Z 104.1 . .
C14Z C13Z C15C 115.7(14) . .
C14Z C13Z N1C 114.7(19) . .
C15C C13Z H13Z 104.1 . .
N1C C13Z H13Z 104.1 . .
N1C C13Z C15C 112.5(7) . .
C13Z C14Z H14G 110.3 . .
C13Z C14Z H14H 110.3 . .
C13Z C14Z O3Z 106.9(18) . .
H14G C14Z H14H 108.6 . .
O3Z C14Z H14G 110.3 . .
O3Z C14Z H14H 110.3 . .
O4C C15C C13C 119.3(8) . .
O4C C15C C13Z 119.3(8) . .
O4C C15C O5C 122.2(7) . .
O5C C15C C13C 118.5(8) . .
O5C C15C C13Z 118.5(8) . .
C1C N1C C13C 119.5(8) . .
C1C N1C C13Z 119.5(8) . .
C5C N1C C1C 123.9(8) . .
C5C N1C C13C 116.6(7) . .
C5C N1C C13Z 116.6(7) . .
C15C O4C Tb1 93.1(5) . .
C15C O5C Tb1 91.8(5) . .
N1D C1D C2D 116.1(9) . .
O1D C1D C2D 124.8(8) . .
O1D C1D N1D 119.1(9) . .
C3D C2D C1D 120.2(8) . .
C6D C2D C1D 117.8(9) . .
C6D C2D C3D 121.9(9) . .
C2D C3D C4D 121.4(8) . .
C2D C3D C9D 120.1(9) . .
C4D C3D C9D 118.5(9) . .
C3D C4D C5D 119.4(9) . .
C12D C4D C3D 120.7(8) . .
C12D C4D C5D 119.8(8) . .
N1D C5D C4D 117.8(7) . .
O2D C5D C4D 122.8(8) . .
O2D C5D N1D 119.3(7) . .
C2D C6D H6D 120.9 . .
C2D C6D C7D 118.3(11) . .
C7D C6D H6D 120.9 . .
C6D C7D H7D 120.2 . .
C6D C7D C8D 119.5(10) . .
C8D C7D H7D 120.2 . .
C7D C8D H8D 118.8 . .
C9D C8D C7D 122.4(10) . .
C9D C8D H8D 118.8 . .
C8D C9D C3D 117.8(11) . .
C8D C9D C10D 123.9(10) . .
C10D C9D C3D 118.3(9) . .
C9D C10D H10D 118.8 . .
C11D C10D C9D 122.4(9) . .
C11D C10D H10D 118.8 . .
C10D C11D H11D 120.6 . .
C10D C11D C12D 118.8(10) . .
C12D C11D H11D 120.6 . .
C4D C12D C11D 121.1(9) . .
C4D C12D H12D 119.4 . .
C11D C12D H12D 119.4 . .
C14D C13D H13D 107.0 . .
C14D C13D C15D 113.7(6) . .
C15D C13D H13D 107.0 . .
N1D C13D H13D 107.0 . .
N1D C13D C14D 111.5(7) . .
N1D C13D C15D 110.4(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 . .
O4D C15D C13D 116.5(7) . .
O5D C15D C13D 117.2(7) . .
O5D C15D O4D 126.2(8) . .
C1D N1D C13D 116.9(8) . .
C5D N1D C1D 124.5(7) . .
C5D N1D C13D 118.5(6) . .
C5D O2D Tb1 146.6(5) . .
C14D O3D Tb1 121.5(4) . .
Tb1 O4D Tb2 105.57(18) . .
C15D O4D Tb1 116.2(4) . .
C15D O4D Tb2 133.5(5) . .
Tb1 O5D Gd1 0.00(2) 8_665 8_665
Ce1 O5D Tb1 0.0 8_665 8_665
Ce1 O5D Gd1 0.00(2) 8_665 8_665
C15D O5D Tb1 133.8(5) . 8_665
C15D O5D Gd1 133.8(5) . 8_665
C15D O5D Ce1 133.8(5) . 8_665
O6B O6A Tb2 61.8(7) . .
O6A O6B Tb2 89.1(8) 8_665 .
O6A O6B Tb2 89.1(8) . .
O6A O6B O6A 178.1(16) 8_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb2 4.0092(6) .
Tb1 O3A 2.487(5) .
Tb1 O4A 2.390(5) .
Tb1 O4B 2.360(5) .
Tb1 O4C 2.476(5) .
Tb1 O5C 2.503(5) .
Tb1 O2D 2.503(5) .
Tb1 O3D 2.473(5) .
Tb1 O4D 2.454(5) .
Tb1 O5D 2.449(5) 8_665
Tb2 Tb1 4.0092(6) 8_665
Tb2 Gd1 4.0092(6) 8_665
Tb2 Ce1 4.0092(6) 8_665
Tb2 C15A 2.930(8) .
Tb2 C15A 2.930(8) 8_665
Tb2 O4A 2.460(5) .
Tb2 O4A 2.461(5) 8_665
Tb2 O5A 2.654(6) .
Tb2 O5A 2.654(6) 8_665
Tb2 O5B 2.411(6) 8_665
Tb2 O5B 2.411(6) .
Tb2 O4D 2.579(5) .
Tb2 O4D 2.579(5) 8_665
Tb2 O6A 2.662(12) 8_665
Tb2 O6A 2.662(12) .
Tb2 O6B 2.346(13) .
C1A C2A 1.469(12) .
C1A N1A 1.389(11) .
C1A O1A 1.208(10) .
C2A C3A 1.386(12) .
C2A C6A 1.376(13) .
C3A C4A 1.440(13) .
C3A C9A 1.442(12) .
C4A C5A 1.478(11) .
C4A C12A 1.359(12) .
C5A N1A 1.419(11) .
C5A O2A 1.198(10) .
C6A H6A 0.9500 .
C6A C7A 1.435(14) .
C7A H7A 0.9500 .
C7A C8A 1.328(15) .
C8A H8A 0.9500 .
C8A C9A 1.416(15) .
C9A C10A 1.416(15) .
C10A H10A 0.9500 .
C10A C11A 1.313(14) .
C11A H11A 0.9500 .
C11A C12A 1.438(13) .
C12A H12A 0.9500 .
C13A H13A 1.0000 .
C13A C14A 1.523(10) .
C13A C15A 1.514(11) .
C13A N1A 1.468(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A O3A 1.444(9) .
C15A O4A 1.274(9) .
C15A O5A 1.230(9) .
C1B C2B 1.490(13) .
C1B N1B 1.403(11) .
C1B O1B 1.234(12) .
C2B C3B 1.416(13) .
C2B C6B 1.385(13) .
C3B C4B 1.405(12) .
C3B C9B 1.411(13) .
C4B C5B 1.482(12) .
C4B C12B 1.371(12) .
C5B N1B 1.372(11) .
C5B O2B 1.216(9) .
C6B H6B 0.9500 .
C6B C7B 1.399(15) .
C7B H7B 0.9500 .
C7B C8B 1.344(16) .
C8B H8B 0.9500 .
C8B C9B 1.418(14) .
C9B C10B 1.413(14) .
C10B H10B 0.9500 .
C10B C11B 1.329(14) .
C11B H11B 0.9500 .
C11B C12B 1.418(13) .
C12B H12B 0.9500 .
C13B H13B 1.0000 .
C13B C14B 1.491(12) .
C13B C15B 1.544(10) .
C13B N1B 1.479(10) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B O3B 1.420(11) .
C15B O4B 1.255(9) .
C15B O5B 1.262(9) .
C1C C2C 1.459(13) .
C1C N1C 1.406(11) .
C1C O1C 1.226(11) .
C2C C3C 1.406(12) .
C2C C6C 1.365(13) .
C3C C4C 1.402(12) .
C3C C9C 1.424(12) .
C4C C5C 1.489(12) .
C4C C12C 1.354(12) .
C5C N1C 1.372(11) .
C5C O2C 1.229(10) .
C6C H6C 0.9500 .
C6C C7C 1.425(15) .
C7C H7C 0.9500 .
C7C C8C 1.317(16) .
C8C H8C 0.9500 .
C8C C9C 1.418(15) .
C9C C10C 1.377(15) .
C10C H10C 0.9500 .
C10C C11C 1.369(15) .
C11C H11C 0.9500 .
C11C C12C 1.403(14) .
C12C H12C 0.9500 .
C13C H13C 1.0000 .
C13C C14C 1.436(19) .
C13C C15C 1.522(12) .
C13C N1C 1.462(12) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C14C O3C 1.448(14) .
C13Z H13Z 1.0000 .
C13Z C14Z 1.437(19) .
C13Z C15C 1.522(12) .
C13Z N1C 1.462(12) .
C14Z H14G 0.9900 .
C14Z H14H 0.9900 .
C14Z O3Z 1.449(14) .
C15C O4C 1.255(10) .
C15C O5C 1.257(9) .
C1D C2D 1.490(13) .
C1D N1D 1.409(11) .
C1D O1D 1.215(11) .
C2D C3D 1.405(13) .
C2D C6D 1.392(12) .
C3D C4D 1.410(13) .
C3D C9D 1.429(13) .
C4D C5D 1.474(11) .
C4D C12D 1.377(13) .
C5D N1D 1.396(11) .
C5D O2D 1.218(9) .
C6D H6D 0.9500 .
C6D C7D 1.417(14) .
C7D H7D 0.9500 .
C7D C8D 1.421(16) .
C8D H8D 0.9500 .
C8D C9D 1.379(14) .
C9D C10D 1.394(15) .
C10D H10D 0.9500 .
C10D C11D 1.379(14) .
C11D H11D 0.9500 .
C11D C12D 1.387(12) .
C12D H12D 0.9500 .
C13D H13D 1.0000 .
C13D C14D 1.534(11) .
C13D C15D 1.542(11) .
C13D N1D 1.480(10) .
C14D H14I 0.9900 .
C14D H14J 0.9900 .
C14D O3D 1.428(9) .
C15D O4D 1.281(9) .
C15D O5D 1.242(9) .
O5D Tb1 2.449(5) 8_665
O5D Gd1 2.449(5) 8_665
O5D Ce1 2.449(5) 8_665
O6A O6B 1.297(12) .
O6B O6A 1.296(12) 8_665
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
Tb2 C15A O4A Tb1 146.2(9) .
C1A C2A C3A C4A 2.3(12) .
C1A C2A C3A C9A -178.8(8) .
C1A C2A C6A C7A 179.1(8) .
C2A C1A N1A C5A -4.5(12) .
C2A C1A N1A C13A 177.7(7) .
C2A C3A C4A C5A 2.2(12) .
C2A C3A C4A C12A -179.7(8) .
C2A C3A C9A C8A -2.7(12) .
C2A C3A C9A C10A 179.3(8) .
C2A C6A C7A C8A 2.4(14) .
C3A C2A C6A C7A -3.6(13) .
C3A C4A C5A N1A -7.2(11) .
C3A C4A C5A O2A 174.4(8) .
C3A C4A C12A C11A 1.0(14) .
C3A C9A C10A C11A -0.4(14) .
C4A C3A C9A C8A 176.2(7) .
C4A C3A C9A C10A -1.8(12) .
C4A C5A N1A C1A 8.7(11) .
C4A C5A N1A C13A -173.4(7) .
C5A C4A C12A C11A 179.1(8) .
C6A C2A C3A C4A -175.0(8) .
C6A C2A C3A C9A 3.9(12) .
C6A C7A C8A C9A -1.4(14) .
C7A C8A C9A C3A 1.5(13) .
C7A C8A C9A C10A 179.3(9) .
C8A C9A C10A C11A -178.2(10) .
C9A C3A C4A C5A -176.7(7) .
C9A C3A C4A C12A 1.4(13) .
C9A C10A C11A C12A 2.9(16) .
C10A C11A C12A C4A -3.2(16) .
C12A C4A C5A N1A 174.6(8) .
C12A C4A C5A O2A -3.8(13) .
C13A C14A O3A Tb1 -73.8(7) .
C13A C15A O4A Tb1 -40.4(12) .
C13A C15A O4A Tb2 173.5(6) .
C13A C15A O5A Tb2 -174.2(7) .
C14A C13A C15A O4A -14.1(10) .
C14A C13A C15A O5A 167.3(7) .
C14A C13A N1A C1A 99.8(8) .
C14A C13A N1A C5A -78.3(8) .
C15A C13A C14A O3A 63.3(8) .
C15A C13A N1A C1A -131.1(7) .
C15A C13A N1A C5A 50.8(8) .
N1A C1A C2A C3A -1.4(12) .
N1A C1A C2A C6A 176.0(7) .
N1A C13A C14A O3A -169.6(6) .
N1A C13A C15A O4A -142.0(7) .
N1A C13A C15A O5A 39.3(10) .
O1A C1A C2A C3A 176.9(8) .
O1A C1A C2A C6A -5.7(13) .
O1A C1A N1A C5A 177.2(8) .
O1A C1A N1A C13A -0.6(12) .
O2A C5A N1A C1A -172.8(8) .
O2A C5A N1A C13A 5.1(11) .
O4A C15A O5A Tb2 7.2(7) .
O5A C15A O4A Tb1 138.3(7) .
O5A C15A O4A Tb2 -7.9(8) .
C1B C2B C3B C4B -3.4(13) .
C1B C2B C3B C9B 177.1(8) .
C1B C2B C6B C7B -177.7(9) .
C2B C1B N1B C5B 4.4(13) .
C2B C1B N1B C13B -175.5(7) .
C2B C3B C4B C5B 3.5(12) .
C2B C3B C4B C12B -179.9(8) .
C2B C3B C9B C8B -0.5(12) .
C2B C3B C9B C10B 179.4(8) .
C2B C6B C7B C8B 1.9(17) .
C3B C2B C6B C7B -1.3(15) .
C3B C4B C5B N1B 0.2(11) .
C3B C4B C5B O2B -179.9(8) .
C3B C4B C12B C11B -0.3(12) .
C3B C9B C10B C11B 1.4(13) .
C4B C3B C9B C8B 179.9(8) .
C4B C3B C9B C10B -0.2(12) .
C4B C5B N1B C1B -4.4(12) .
C4B C5B N1B C13B 175.6(7) .
C5B C4B C12B C11B 176.3(8) .
C6B C2B C3B C4B -179.8(8) .
C6B C2B C3B C9B 0.7(13) .
C6B C7B C8B C9B -1.8(17) .
C7B C8B C9B C3B 1.1(14) .
C7B C8B C9B C10B -178.8(10) .
C8B C9B C10B C11B -178.7(9) .
C9B C3B C4B C5B -177.0(7) .
C9B C3B C4B C12B -0.3(12) .
C9B C10B C11B C12B -2.1(14) .
C10B C11B C12B C4B 1.6(14) .
C12B C4B C5B N1B -176.4(7) .
C12B C4B C5B O2B 3.5(12) .
C13B C15B O4B Tb1 -157.6(5) .
C13B C15B O5B Tb2 129.5(7) .
C14B C13B C15B O4B -2.9(12) .
C14B C13B C15B O5B -179.9(8) .
C14B C13B N1B C1B 105.0(9) .
C14B C13B N1B C5B -74.9(9) .
C15B C13B C14B O3B 167.7(8) .
C15B C13B N1B C1B -124.7(8) .
C15B C13B N1B C5B 55.4(10) .
N1B C1B C2B C3B -0.4(13) .
N1B C1B C2B C6B 176.0(8) .
N1B C13B C14B O3B -63.4(10) .
N1B C13B C15B O4B -133.4(8) .
N1B C13B C15B O5B 49.6(10) .
O1B C1B C2B C3B 179.8(9) .
O1B C1B C2B C6B -3.8(15) .
O1B C1B N1B C5B -175.8(9) .
O1B C1B N1B C13B 4.3(13) .
O2B C5B N1B C1B 175.7(8) .
O2B C5B N1B C13B -4.4(11) .
O4B C15B O5B Tb2 -47.1(13) .
O5B C15B O4B Tb1 19.0(13) .
C1C C2C C3C C4C 0.5(12) .
C1C C2C C3C C9C -177.4(8) .
C1C C2C C6C C7C 179.0(8) .
C2C C1C N1C C5C 6.9(12) .
C2C C1C N1C C13C -175.2(7) .
C2C C1C N1C C13Z -175.2(7) .
C2C C3C C4C C5C 2.6(12) .
C2C C3C C4C C12C -178.0(8) .
C2C C3C C9C C8C -2.9(12) .
C2C C3C C9C C10C 178.1(7) .
C2C C6C C7C C8C -0.3(16) .
C3C C2C C6C C7C -0.7(14) .
C3C C4C C5C N1C -1.1(11) .
C3C C4C C5C O2C 178.2(7) .
C3C C4C C12C C11C 0.8(12) .
C3C C9C C10C C11C -1.1(13) .
C4C C3C C9C C8C 179.1(7) .
C4C C3C C9C C10C 0.1(12) .
C4C C5C N1C C1C -3.8(11) .
C4C C5C N1C C13C 178.3(7) .
C4C C5C N1C C13Z 178.3(7) .
C5C C4C C12C C11C -179.9(7) .
C6C C2C C3C C4C -179.7(8) .
C6C C2C C3C C9C 2.3(13) .
C6C C7C C8C C9C -0.4(17) .
C7C C8C C9C C3C 2.0(14) .
C7C C8C C9C C10C -179.1(10) .
C8C C9C C10C C11C -180.0(8) .
C9C C3C C4C C5C -179.4(7) .
C9C C3C C4C C12C 0.0(12) .
C9C C10C C11C C12C 1.8(13) .
C10C C11C C12C C4C -1.7(13) .
C12C C4C C5C N1C 179.5(7) .
C12C C4C C5C O2C -1.2(12) .
C13C C15C O4C Tb1 173.7(7) .
C13C C15C O5C Tb1 -173.8(7) .
C14C C13C C15C O4C -15(2) .
C14C C13C C15C O5C 166.5(19) .
C14C C13C N1C C1C 103(2) .
C14C C13C N1C C5C -79(2) .
C13Z C15C O4C Tb1 173.7(7) .
C13Z C15C O5C Tb1 -173.8(7) .
C14Z C13Z C15C O4C -17(2) .
C14Z C13Z C15C O5C 164.2(19) .
C14Z C13Z N1C C1C 105.9(14) .
C14Z C13Z N1C C5C -76.1(15) .
C15C C13C C14C O3C 42(4) .
C15C C13C N1C C1C -119.1(8) .
C15C C13C N1C C5C 58.9(10) .
C15C C13Z C14Z O3Z 149.4(19) .
C15C C13Z N1C C1C -119.1(8) .
C15C C13Z N1C C5C 58.9(10) .
N1C C1C C2C C3C -5.1(12) .
N1C C1C C2C C6C 175.1(8) .
N1C C13C C14C O3C 178(2) .
N1C C13C C15C O4C -151.6(8) .
N1C C13C C15C O5C 29.7(11) .
N1C C13Z C14Z O3Z -77(3) .
N1C C13Z C15C O4C -151.6(8) .
N1C C13Z C15C O5C 29.7(11) .
O1C C1C C2C C3C 177.5(9) .
O1C C1C C2C C6C -2.2(14) .
O1C C1C N1C C5C -175.5(8) .
O1C C1C N1C C13C 2.3(12) .
O1C C1C N1C C13Z 2.3(12) .
O2C C5C N1C C1C 176.9(7) .
O2C C5C N1C C13C -1.0(11) .
O2C C5C N1C C13Z -1.0(11) .
O4C C15C O5C Tb1 7.6(8) .
O5C C15C O4C Tb1 -7.7(8) .
C1D C2D C3D C4D 0.5(12) .
C1D C2D C3D C9D 179.3(7) .
C1D C2D C6D C7D -179.1(8) .
C2D C1D N1D C5D -9.6(11) .
C2D C1D N1D C13D 173.3(6) .
C2D C3D C4D C5D -1.7(12) .
C2D C3D C4D C12D 176.5(8) .
C2D C3D C9D C8D -0.2(13) .
C2D C3D C9D C10D -177.5(8) .
C2D C6D C7D C8D -0.2(13) .
C3D C2D C6D C7D -1.9(12) .
C3D C4D C5D N1D -2.6(11) .
C3D C4D C5D O2D 179.2(7) .
C3D C4D C12D C11D 0.5(13) .
C3D C9D C10D C11D 1.4(14) .
C4D C3D C9D C8D 178.5(8) .
C4D C3D C9D C10D 1.3(12) .
C4D C5D N1D C1D 8.6(11) .
C4D C5D N1D C13D -174.3(7) .
C4D C5D O2D Tb1 -134.4(8) .
C5D C4D C12D C11D 178.7(8) .
C6D C2D C3D C4D -176.6(7) .
C6D C2D C3D C9D 2.1(12) .
C6D C7D C8D C9D 2.1(15) .
C7D C8D C9D C3D -1.9(14) .
C7D C8D C9D C10D 175.2(9) .
C8D C9D C10D C11D -175.7(9) .
C9D C3D C4D C5D 179.5(7) .
C9D C3D C4D C12D -2.3(12) .
C9D C10D C11D C12D -3.1(15) .
C10D C11D C12D C4D 2.1(14) .
C12D C4D C5D N1D 179.2(7) .
C12D C4D C5D O2D 1.0(12) .
C13D C14D O3D Tb1 55.7(8) .
C13D C15D O4D Tb1 68.7(7) .
C13D C15D O4D Tb2 -139.9(6) .
C13D C15D O5D Tb1 172.8(5) 8_665
C13D C15D O5D Gd1 172.8(5) 8_665
C13D C15D O5D Ce1 172.8(5) 8_665
C14D C13D C15D O4D 2.5(10) .
C14D C13D C15D O5D -175.3(7) .
C14D C13D N1D C1D 89.8(8) .
C14D C13D N1D C5D -87.5(8) .
C15D C13D C14D O3D -69.2(9) .
C15D C13D N1D C1D -142.8(7) .
C15D C13D N1D C5D 39.9(9) .
N1D C1D C2D C3D 4.8(11) .
N1D C1D C2D C6D -178.0(7) .
N1D C5D O2D Tb1 47.4(13) .
N1D C13D C14D O3D 56.3(9) .
N1D C13D C15D O4D -123.6(7) .
N1D C13D C15D O5D 58.6(9) .
O1D C1D C2D C3D -175.0(8) .
O1D C1D C2D C6D 2.3(12) .
O1D C1D N1D C5D 170.2(7) .
O1D C1D N1D C13D -6.9(11) .
O2D C5D N1D C1D -173.1(7) .
O2D C5D N1D C13D 4.0(11) .
O4D C15D O5D Tb1 -4.8(12) 8_665
O4D C15D O5D Gd1 -4.8(12) 8_665
O4D C15D O5D Ce1 -4.8(12) 8_665
O5D C15D O4D Tb1 -113.7(7) .
O5D C15D O4D Tb2 37.7(11) .
