#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:49:27 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516557.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_4516557
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 N8 O41 Tb3, 4(H2 O)'
_chemical_formula_sum            'C122 H93 N8 O45 Tb3'
_chemical_formula_weight         2867.80
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9043(7)
_cell_length_b                   14.9043(7)
_cell_length_c                   55.841(5)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.003
_cell_measurement_theta_min      2.421
_cell_volume                     12404.4(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  'XL (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 0.997
_diffrn_measurement_device_type  s
_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  0.0754
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            150988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prism
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 4302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11003
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0394
_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)+(0.0357P)²+27.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10595
_reflns_number_total             11003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01387_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        12404.5(16)
_cod_database_code               4516557
_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   0.776
_shelx_estimated_absorpt_t_min   0.674
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.25 times of:
  All C(H,H,H) groups
2. Shared sites
{C13C, C13Z}
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)
5. Others
 Fixed Sof: 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 Riding coordinates:
 C13C(H13C), C13Z(H13Z)
6.b Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B), C13D(H13D)
6.c 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.d 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.e 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
Tb1 Tb 0.58025(2) 0.44116(2) 0.20127(2) 0.01925(10) Uani 1 1 d . . . . .
Tb2 Tb 0.43685(2) 0.56315(2) 0.2500 0.02347(13) Uani 1 2 d S T P . .
C1A C 0.1634(6) 0.3479(6) 0.18583(13) 0.0246(18) Uani 1 1 d . . . . .
C2A C 0.0705(5) 0.3737(6) 0.18078(13) 0.0252(18) Uani 1 1 d . . . . .
C3A C 0.0449(5) 0.4638(6) 0.18063(13) 0.0283(19) Uani 1 1 d . . . . .
C4A C 0.1097(5) 0.5343(6) 0.18383(15) 0.0264(19) Uani 1 1 d . . . . .
C5A C 0.2052(6) 0.5103(6) 0.18693(13) 0.0243(18) Uani 1 1 d . . . . .
C6A C 0.0075(6) 0.3076(7) 0.17641(15) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.0250 0.2463 0.1762 0.043 Uiso 1 1 calc R . . . .
C7A C -0.0826(6) 0.3312(7) 0.17223(14) 0.037(2) Uani 1 1 d . . . . .
H7A H -0.1257 0.2855 0.1694 0.045 Uiso 1 1 calc R . . . .
C8A C -0.1088(6) 0.4188(7) 0.17227(15) 0.037(2) Uani 1 1 d . . . . .
H8A H -0.1698 0.4335 0.1693 0.045 Uiso 1 1 calc R . . . .
C9A C -0.0459(6) 0.4885(6) 0.17678(13) 0.031(2) Uani 1 1 d . . . . .
C10A C -0.0692(6) 0.5806(7) 0.17645(14) 0.040(2) Uani 1 1 d . . . . .
H10A H -0.1298 0.5974 0.1736 0.048 Uiso 1 1 calc R . . . .
C11A C -0.0073(7) 0.6446(7) 0.18008(17) 0.042(2) Uani 1 1 d . . . . .
H11A H -0.0249 0.7059 0.1802 0.051 Uiso 1 1 calc R . . . .
C12A C 0.0841(6) 0.6216(6) 0.18375(15) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.1274 0.6675 0.1862 0.042 Uiso 1 1 calc R . . . .
C13A C 0.3176(5) 0.3965(5) 0.19466(12) 0.0188(16) Uani 1 1 d . . . . .
H13A H 0.3182 0.3326 0.2001 0.023 Uiso 1 1 calc R . . . .
C14A C 0.3762(5) 0.4008(6) 0.17247(14) 0.0270(18) Uani 1 1 d . . . . .
H14A H 0.3483 0.3655 0.1594 0.032 Uiso 1 1 calc R . . . .
H14B H 0.3816 0.4637 0.1670 0.032 Uiso 1 1 calc R . . . .
C15A C 0.3517(5) 0.4521(5) 0.21539(13) 0.0240(17) Uani 1 1 d . . . . .
N1A N 0.2243(4) 0.4185(5) 0.18938(10) 0.0240(15) Uani 1 1 d . . . . .
O1A O 0.1898(4) 0.2714(4) 0.18671(11) 0.0370(15) Uani 1 1 d D . . . .
O2A O 0.2653(4) 0.5649(4) 0.18771(10) 0.0314(13) Uani 1 1 d . . . . .
O3A O 0.4637(3) 0.3653(4) 0.17780(9) 0.0268(13) Uani 1 1 d . . . . .
O4A O 0.4347(3) 0.4749(3) 0.21486(9) 0.0214(11) Uani 1 1 d . . . . .
O5A O 0.3045(4) 0.4746(4) 0.23272(9) 0.0347(15) Uani 1 1 d . . . . .
C1B C 0.3776(7) 0.8560(6) 0.18842(19) 0.043(2) Uani 1 1 d . . . . .
C2B C 0.3954(6) 0.9529(6) 0.19356(16) 0.037(2) Uani 1 1 d . . . . .
C3B C 0.4839(6) 0.9850(6) 0.19401(14) 0.0289(19) Uani 1 1 d . . . . .
C4B C 0.5572(6) 0.9257(5) 0.19137(12) 0.0266(17) Uani 1 1 d . . . . .
C5B C 0.5400(6) 0.8298(6) 0.18691(13) 0.0270(19) Uani 1 1 d . . . . .
C6B C 0.3242(7) 1.0113(7) 0.19616(19) 0.050(3) Uani 1 1 d . . . . .
H6B H 0.2644 0.9893 0.1960 0.060 Uiso 1 1 calc R . . . .
C7B C 0.3403(8) 1.1023(6) 0.19903(18) 0.049(3) Uani 1 1 d . . . . .
H7B H 0.2910 1.1424 0.2006 0.059 Uiso 1 1 calc R . . . .
C8B C 0.4259(8) 1.1354(6) 0.19965(15) 0.046(3) Uani 1 1 d . . . . .
H8B H 0.4354 1.1979 0.2018 0.055 Uiso 1 1 calc R . . . .
C9B C 0.5003(6) 1.0777(6) 0.19714(14) 0.035(2) Uani 1 1 d . . . . .
C10B C 0.5903(7) 1.1074(6) 0.19775(15) 0.041(2) Uani 1 1 d . . . . .
H10B H 0.6026 1.1693 0.2001 0.050 Uiso 1 1 calc R . . . .
C11B C 0.6589(7) 1.0497(7) 0.19506(15) 0.043(2) Uani 1 1 d . . . . .
H11B H 0.7188 1.0716 0.1952 0.051 Uiso 1 1 calc R . . . .
C12B C 0.6429(6) 0.9568(6) 0.19199(14) 0.032(2) Uani 1 1 d . . . . .
H12B H 0.6919 0.9164 0.1904 0.038 Uiso 1 1 calc R . . . .
C13B C 0.4369(6) 0.7061(5) 0.17812(14) 0.0318(19) Uani 1 1 d . . . . .
H13B H 0.3710 0.6952 0.1801 0.038 Uiso 1 1 calc R . . . .
C14B C 0.4578(7) 0.6878(6) 0.15260(16) 0.044(2) Uani 1 1 d . . . . .
H14C H 0.5204 0.7060 0.1492 0.053 Uiso 1 1 calc R . . . .
H14D H 0.4525 0.6227 0.1495 0.053 Uiso 1 1 calc R . . . .
C15B C 0.4840(6) 0.6419(5) 0.19549(13) 0.0276(18) Uani 1 1 d . . . . .
N1B N 0.4525(5) 0.8008(4) 0.18479(12) 0.0291(16) Uani 1 1 d . . . . .
O1B O 0.3024(5) 0.8251(5) 0.18743(17) 0.074(3) Uani 1 1 d . . . . .
O2B O 0.6008(4) 0.7749(4) 0.18506(11) 0.0354(14) Uani 1 1 d . . . . .
O3B O 0.3989(6) 0.7351(5) 0.13712(12) 0.063(2) Uani 1 1 d . . . . .
O4B O 0.5297(3) 0.5791(3) 0.18704(9) 0.0261(12) Uani 1 1 d . . . . .
O5B O 0.4699(4) 0.6559(4) 0.21746(9) 0.0321(14) Uani 1 1 d . . . . .
C1C C 0.7182(6) 0.1555(6) 0.13379(14) 0.034(2) Uani 1 1 d . . . . .
C2C C 0.6857(6) 0.0630(6) 0.13109(15) 0.035(2) Uani 1 1 d . . . . .
C3C C 0.5918(6) 0.0455(6) 0.13189(13) 0.0301(19) Uani 1 1 d . . . . .
C4C C 0.5297(6) 0.1152(6) 0.13526(13) 0.031(2) Uani 1 1 d . . . . .
C5C C 0.5627(6) 0.2085(6) 0.13697(12) 0.0290(19) Uani 1 1 d . . . . .
C6C C 0.7444(7) -0.0071(7) 0.12738(17) 0.043(2) Uani 1 1 d . . . . .
H6C H 0.8071 0.0039 0.1264 0.051 Uiso 1 1 calc R . . . .
C7C C 0.7114(9) -0.0944(7) 0.12512(18) 0.058(3) Uani 1 1 d . . . . .
H7C H 0.7525 -0.1421 0.1224 0.069 Uiso 1 1 calc R . . . .
C8C C 0.6244(8) -0.1132(7) 0.12668(17) 0.048(3) Uani 1 1 d . . . . .
H8C H 0.6050 -0.1737 0.1255 0.058 Uiso 1 1 calc R . . . .
C9C C 0.5601(7) -0.0442(6) 0.13008(13) 0.038(2) Uani 1 1 d . . . . .
C10C C 0.4676(7) -0.0595(8) 0.13187(14) 0.046(3) Uani 1 1 d . . . . .
H10C H 0.4454 -0.1191 0.1306 0.055 Uiso 1 1 calc R . . . .
C11C C 0.4075(7) 0.0107(8) 0.13548(15) 0.046(3) Uani 1 1 d . . . . .
H11C H 0.3451 -0.0008 0.1370 0.055 Uiso 1 1 calc R . . . .
C12C C 0.4405(6) 0.0984(7) 0.13681(13) 0.037(2) Uani 1 1 d . . . . .
H12C H 0.3998 0.1469 0.1388 0.044 Uiso 1 1 calc R . . . .
C13C C 0.6853(6) 0.3177(6) 0.13701(15) 0.0314(19) Uiso 0.5 1 d D . . A 1
H13C H 0.7497 0.3177 0.1374 0.038 Uiso 0.5 1 d R . . A 1
C14C C 0.6572(18) 0.3670(13) 0.1141(3) 0.060(2) Uiso 0.5 1 d D . . A 1
H14E H 0.6815 0.3347 0.1000 0.072 Uiso 0.5 1 calc R . . A 1
H14F H 0.5909 0.3667 0.1129 0.072 Uiso 0.5 1 calc R . . A 1
O3C O 0.6890(10) 0.4589(10) 0.1137(3) 0.060(2) Uiso 0.5 1 d D . . A 1
C13Z C 0.6853(6) 0.3177(6) 0.13701(15) 0.0314(19) Uiso 0.5 1 d D . . A 2
H13Z H 0.7507 0.3139 0.1392 0.038 Uiso 0.5 1 d R . . A 2
C14Z C 0.6705(16) 0.3736(16) 0.1145(3) 0.060(2) Uiso 0.5 1 d D . . A 2
H14G H 0.6093 0.3642 0.1080 0.072 Uiso 0.5 1 calc R . . A 2
H14H H 0.6791 0.4382 0.1178 0.072 Uiso 0.5 1 calc R . . A 2
O3Z O 0.7373(10) 0.3410(9) 0.0981(2) 0.060(2) Uiso 0.5 1 d D . . A 2
C15C C 0.6510(5) 0.3617(6) 0.16016(13) 0.0235(17) Uani 1 1 d . . . . .
N1C N 0.6539(4) 0.2236(5) 0.13555(11) 0.0275(16) Uani 1 1 d . . . . .
O1C O 0.7985(4) 0.1752(5) 0.13398(13) 0.0500(18) Uani 1 1 d . . . . .
O2C O 0.5124(4) 0.2731(4) 0.13959(10) 0.0324(14) Uani 1 1 d . . . . .
O4C O 0.6347(4) 0.4439(4) 0.15997(9) 0.0312(13) Uani 1 1 d . . . . .
O5C O 0.6429(3) 0.3150(4) 0.17874(9) 0.0227(12) Uani 1 1 d . . . . .
C1D C 0.9098(5) 0.4945(6) 0.24125(13) 0.029(2) Uani 1 1 d . . . . .
C2D C 0.9733(5) 0.4190(6) 0.24142(13) 0.0252(18) Uani 1 1 d . . . . .
C3D C 0.9426(6) 0.3313(6) 0.23560(13) 0.0276(18) Uani 1 1 d . . . . .
C4D C 0.8524(5) 0.3150(6) 0.22902(13) 0.0258(18) Uani 1 1 d . . . . .
C5D C 0.7886(5) 0.3897(5) 0.22927(13) 0.0215(17) Uani 1 1 d . . . . .
C6D C 1.0622(5) 0.4346(7) 0.24696(13) 0.035(2) Uani 1 1 d . . . . .
H6D H 1.0823 0.4936 0.2506 0.043 Uiso 1 1 calc R . . . .
C7D C 1.1230(6) 0.3615(7) 0.24721(17) 0.040(2) Uani 1 1 d . . . . .
H7D H 1.1842 0.3713 0.2512 0.048 Uiso 1 1 calc R . . . .
C8D C 1.0937(6) 0.2772(7) 0.24175(15) 0.042(2) Uani 1 1 d . . . . .
H8D H 1.1355 0.2290 0.2422 0.051 Uiso 1 1 calc R . . . .
C9D C 1.0046(6) 0.2589(6) 0.23553(15) 0.035(2) Uani 1 1 d . . . . .
C10D C 0.9742(6) 0.1742(6) 0.22813(15) 0.036(2) Uani 1 1 d . . . . .
H10D H 1.0148 0.1251 0.2279 0.044 Uiso 1 1 calc R . . . .
C11D C 0.8865(6) 0.1613(6) 0.22126(16) 0.039(2) Uani 1 1 d . . . . .
H11D H 0.8672 0.1039 0.2159 0.047 Uiso 1 1 calc R . . . .
C12D C 0.8260(6) 0.2326(6) 0.22213(14) 0.0287(19) Uani 1 1 d . . . . .
H12D H 0.7651 0.2228 0.2178 0.034 Uiso 1 1 calc R . . . .
C13D C 0.7526(5) 0.5461(5) 0.23920(16) 0.0285(19) Uani 1 1 d . . . . .
H13D H 0.7783 0.5896 0.2510 0.034 Uiso 1 1 calc R . . . .
C14D C 0.7389(6) 0.5976(5) 0.21597(13) 0.0271(18) Uani 1 1 d . . . . .
H14I H 0.6929 0.6447 0.2184 0.033 Uiso 1 1 calc R . . . .
H14J H 0.7957 0.6273 0.2113 0.033 Uiso 1 1 calc R . . . .
C15D C 0.6654(5) 0.5096(5) 0.25039(13) 0.0190(16) Uani 1 1 d . . . . .
N1D N 0.8181(4) 0.4723(4) 0.23697(11) 0.0241(15) Uani 1 1 d . . . . .
O1D O 0.9307(4) 0.5724(4) 0.24483(9) 0.0322(13) Uani 1 1 d . . . . .
O2D O 0.7089(4) 0.3802(4) 0.22361(9) 0.0244(12) Uani 1 1 d . . . . .
O3D O 0.7107(3) 0.5377(4) 0.19730(9) 0.0247(12) Uani 1 1 d . . . . .
O4D O 0.5937(3) 0.5249(3) 0.23854(8) 0.0191(11) Uani 1 1 d . . . . .
O5D O 0.6697(3) 0.4730(3) 0.27025(8) 0.0214(11) Uani 1 1 d . . . . .
O6 O 0.3312(11) 0.6785(11) 0.2567(2) 0.047(4) Uani 0.5 1 d D . . B -1
C1S C 0.307(3) 0.7612(18) 0.2454(7) 0.153(17) Uiso 0.5 1 d D . . B -1
H1SA H 0.2432 0.7552 0.2407 0.183 Uiso 0.5 1 calc R . . B -1
H1SB H 0.3418 0.7641 0.2303 0.183 Uiso 0.5 1 calc R . . B -1
C2S C 0.316(3) 0.849(3) 0.2567(7) 0.151(16) Uiso 0.5 1 d D . . B -1
H2SA H 0.3465 0.8420 0.2721 0.188 Uiso 0.5 1 calc R . . B -1
H2SB H 0.2562 0.8745 0.2593 0.188 Uiso 0.5 1 calc R . . B -1
H2SC H 0.3509 0.8885 0.2463 0.188 Uiso 0.5 1 calc R . . B -1
O7 O 0.7222(4) 0.6631(4) 0.16326(11) 0.0396(16) Uani 1 1 d . . . . .
O8 O 0.2326(7) 0.8357(7) 0.13435(17) 0.087(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'
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 101.48(12) . .
O3A Tb1 C15D 152.71(18) . .
O3A Tb1 O2D 130.72(17) . .
O4A Tb1 Tb2 34.09(12) . .
O4A Tb1 O3A 67.52(17) . .
O4A Tb1 O4C 127.37(18) . .
O4A Tb1 O5C 132.97(17) . .
O4A Tb1 C15D 91.19(17) . .
O4A Tb1 O2D 129.31(17) . .
O4A Tb1 O3D 129.88(17) . .
O4A Tb1 O4D 71.98(16) . .
O4A Tb1 O5D 68.43(16) . 8_665
O4B Tb1 Tb2 69.52(12) . .
O4B Tb1 O3A 89.75(18) . .
O4B Tb1 O4A 67.88(18) . .
O4B Tb1 O4C 76.75(18) . .
O4B Tb1 O5C 128.76(17) . .
O4B Tb1 C15D 98.03(18) . .
O4B Tb1 O2D 138.65(18) . .
O4B Tb1 O3D 72.85(18) . .
O4B Tb1 O4D 82.28(17) . .
O4B Tb1 O5D 135.96(17) . 8_665
O4C Tb1 Tb2 146.13(13) . .
O4C Tb1 O3A 74.88(18) . .
O4C Tb1 O5C 53.24(17) . .
O4C Tb1 C15D 132.35(19) . .
O4C Tb1 O2D 103.04(18) . .
O5C Tb1 Tb2 157.49(12) . .
O5C Tb1 O3A 68.98(17) . .
O5C Tb1 C15D 122.43(17) . .
O5C Tb1 O2D 71.33(17) . .
C15D Tb1 Tb2 57.99(13) . .
O2D Tb1 Tb2 104.17(12) . .
O2D Tb1 C15D 51.13(17) . .
O3D Tb1 Tb2 103.05(12) . .
O3D Tb1 O3A 142.33(17) . .
O3D Tb1 O4C 68.78(18) . .
O3D Tb1 O5C 95.90(17) . .
O3D Tb1 C15D 64.57(17) . .
O3D Tb1 O2D 68.98(17) . .
O3D Tb1 O4D 73.05(16) . .
O4D Tb1 Tb2 37.96(12) . .
O4D Tb1 O3A 138.71(17) . .
O4D Tb1 O4C 140.36(18) . .
O4D Tb1 O5C 143.30(16) . .
O4D Tb1 C15D 21.30(17) . .
O4D Tb1 O2D 72.06(17) . .
O5D Tb1 Tb2 71.44(11) 8_665 .
O5D Tb1 O3A 78.73(17) 8_665 .
O5D Tb1 O4C 137.57(17) 8_665 .
O5D Tb1 O5C 86.47(16) 8_665 .
O5D Tb1 C15D 77.54(17) 8_665 .
O5D Tb1 O2D 70.80(17) 8_665 .
O5D Tb1 O3D 136.45(16) 8_665 .
O5D Tb1 O4D 79.39(16) 8_665 .
Tb1 Tb2 Tb1 88.628(15) 8_665 .
C15A Tb2 Tb1 60.01(16) . .
C15A Tb2 Tb1 111.25(15) . 8_665
C15A Tb2 Tb1 60.01(16) 8_665 8_665
C15A Tb2 Tb1 111.25(15) 8_665 .
C15A Tb2 C15A 169.0(3) 8_665 .
O4A Tb2 Tb1 106.26(12) 8_665 .
O4A Tb2 Tb1 106.26(12) . 8_665
O4A Tb2 Tb1 33.92(12) . .
O4A Tb2 Tb1 33.92(12) 8_665 8_665
O4A Tb2 C15A 145.17(19) 8_665 .
O4A Tb2 C15A 26.5(2) . .
O4A Tb2 C15A 26.5(2) 8_665 8_665
O4A Tb2 C15A 145.2(2) . 8_665
O4A Tb2 O4A 134.8(2) . 8_665
O4A Tb2 O5A 138.47(18) 8_665 .
O4A Tb2 O5A 52.40(17) 8_665 8_665
O4A Tb2 O5A 52.40(17) . .
O4A Tb2 O5A 138.47(18) . 8_665
O4A Tb2 O4D 70.84(16) . .
O4A Tb2 O4D 72.16(16) . 8_665
O4A Tb2 O4D 70.84(16) 8_665 8_665
O4A Tb2 O4D 72.17(16) 8_665 .
O5A Tb2 Tb1 109.80(14) . 8_665
O5A Tb2 Tb1 85.36(12) 8_665 8_665
O5A Tb2 Tb1 85.36(12) . .
O5A Tb2 Tb1 109.80(14) 8_665 .
O5A Tb2 C15A 159.09(19) 8_665 .
O5A Tb2 C15A 25.90(19) . .
O5A Tb2 C15A 159.09(19) . 8_665
O5A Tb2 C15A 25.90(19) 8_665 8_665
O5A Tb2 O5A 159.2(3) . 8_665
O5B Tb2 Tb1 67.56(13) 8_665 8_665
O5B Tb2 Tb1 140.09(15) . 8_665
O5B Tb2 Tb1 67.56(13) . .
O5B Tb2 Tb1 140.09(15) 8_665 .
O5B Tb2 C15A 98.1(2) 8_665 .
O5B Tb2 C15A 84.8(2) 8_665 8_665
O5B Tb2 C15A 84.8(2) . .
O5B Tb2 C15A 98.1(2) . 8_665
O5B Tb2 O4A 71.72(18) 8_665 8_665
O5B Tb2 O4A 121.37(19) . 8_665
O5B Tb2 O4A 71.72(17) . .
O5B Tb2 O4A 121.37(19) 8_665 .
O5B Tb2 O5A 100.03(19) . .
O5B Tb2 O5A 74.26(18) . 8_665
O5B Tb2 O5A 74.26(18) 8_665 .
O5B Tb2 O5A 100.03(19) 8_665 8_665
O5B Tb2 O5B 148.8(3) 8_665 .
O5B Tb2 O4D 135.02(17) . 8_665
O5B Tb2 O4D 135.02(17) 8_665 .
O5B Tb2 O4D 74.77(17) 8_665 8_665
O5B Tb2 O4D 74.77(18) . .
O5B Tb2 O6 68.6(4) 8_665 .
O5B Tb2 O6 80.4(4) . .
O4D Tb2 Tb1 67.49(11) . 8_665
O4D Tb2 Tb1 36.99(11) . .
O4D Tb2 Tb1 67.49(11) 8_665 .
O4D Tb2 Tb1 36.99(11) 8_665 8_665
O4D Tb2 C15A 96.38(19) 8_665 8_665
O4D Tb2 C15A 74.35(19) 8_665 .
O4D Tb2 C15A 96.38(19) . .
O4D Tb2 C15A 74.35(19) . 8_665
O4D Tb2 O5A 120.54(17) 8_665 8_665
O4D Tb2 O5A 120.54(17) . .
O4D Tb2 O5A 77.84(18) . 8_665
O4D Tb2 O5A 77.84(18) 8_665 .
O4D Tb2 O4D 68.7(2) 8_665 .
O6 Tb2 Tb1 144.5(3) . .
O6 Tb2 Tb1 126.7(3) . 8_665
O6 Tb2 C15A 87.4(4) . 8_665
O6 Tb2 C15A 103.6(4) . .
O6 Tb2 O4A 121.9(3) . .
O6 Tb2 O4A 103.2(3) . 8_665
O6 Tb2 O5A 85.5(4) . .
O6 Tb2 O5A 73.9(5) . 8_665
O6 Tb2 O4D 142.7(5) . 8_665
O6 Tb2 O4D 146.5(5) . .
N1A C1A C2A 116.2(7) . .
O1A C1A C2A 124.4(8) . .
O1A C1A N1A 119.4(7) . .
C3A C2A C1A 120.8(7) . .
C6A C2A C1A 119.3(8) . .
C6A C2A C3A 119.9(8) . .
C2A C3A C4A 121.1(8) . .
C2A C3A C9A 120.8(8) . .
C9A C3A C4A 118.1(8) . .
C3A C4A C5A 119.1(7) . .
C12A C4A C3A 120.7(8) . .
C12A C4A C5A 120.3(8) . .
N1A C5A C4A 116.2(7) . .
O2A C5A C4A 123.7(8) . .
O2A C5A N1A 120.1(7) . .
C2A C6A H6A 120.0 . .
C2A C6A C7A 119.9(9) . .
C7A C6A H6A 120.0 . .
C6A C7A H7A 119.6 . .
C8A C7A C6A 120.8(9) . .
C8A C7A H7A 119.6 . .
C7A C8A H8A 119.6 . .
C7A C8A C9A 120.8(8) . .
C9A C8A H8A 119.6 . .
C3A C9A C8A 117.8(8) . .
C10A C9A C3A 119.2(8) . .
C10A C9A C8A 123.0(8) . .
C9A C10A H10A 119.4 . .
C11A C10A C9A 121.2(9) . .
C11A C10A H10A 119.4 . .
C10A C11A H11A 119.7 . .
C10A C11A C12A 120.6(9) . .
C12A C11A H11A 119.7 . .
C4A C12A C11A 120.2(9) . .
C4A C12A H12A 119.9 . .
C11A C12A H12A 119.9 . .
C14A C13A H13A 106.5 . .
C15A C13A H13A 106.5 . .
C15A C13A C14A 114.1(6) . .
N1A C13A H13A 106.5 . .
N1A C13A C14A 112.0(6) . .
N1A C13A C15A 110.6(6) . .
C13A C14A H14A 109.7 . .
C13A C14A H14B 109.7 . .
H14A C14A H14B 108.2 . .
O3A C14A C13A 109.7(6) . .
O3A C14A H14A 109.7 . .
O3A C14A H14B 109.7 . .
C13A C15A Tb2 171.7(5) . .
O4A C15A Tb2 55.3(4) . .
O4A C15A C13A 116.8(7) . .
O5A C15A Tb2 64.2(4) . .
O5A C15A C13A 123.7(7) . .
O5A C15A O4A 119.4(7) . .
C1A N1A C13A 118.5(7) . .
C5A N1A C1A 125.8(7) . .
C5A N1A C13A 115.6(6) . .
C14A O3A Tb1 125.7(4) . .
Tb1 O4A Tb2 112.0(2) . .
C15A O4A Tb1 147.1(5) . .
C15A O4A Tb2 98.1(4) . .
C15A O5A Tb2 89.9(5) . .
N1B C1B C2B 117.0(8) . .
O1B C1B C2B 122.6(9) . .
O1B C1B N1B 120.4(9) . .
C3B C2B C1B 119.9(8) . .
C6B C2B C1B 119.6(9) . .
C6B C2B C3B 120.3(9) . .
C2B C3B C4B 120.8(8) . .
C2B C3B C9B 119.9(8) . .
C9B C3B C4B 119.3(8) . .
C3B C4B C5B 119.3(8) . .
C12B C4B C3B 120.7(8) . .
C12B C4B C5B 119.9(8) . .
N1B C5B C4B 118.9(7) . .
O2B C5B C4B 122.2(8) . .
O2B C5B N1B 118.8(7) . .
C2B C6B H6B 120.1 . .
C2B C6B C7B 119.8(10) . .
C7B C6B H6B 120.1 . .
C6B C7B H7B 119.5 . .
C8B C7B C6B 121.0(9) . .
C8B C7B H7B 119.5 . .
C7B C8B H8B 119.6 . .
C7B C8B C9B 120.8(9) . .
C9B C8B H8B 119.6 . .
C8B C9B C3B 118.2(9) . .
C8B C9B C10B 123.6(9) . .
C10B C9B C3B 118.2(8) . .
C9B C10B H10B 119.3 . .
C11B C10B C9B 121.3(8) . .
C11B C10B H10B 119.3 . .
C10B C11B H11B 119.6 . .
C10B C11B C12B 120.7(9) . .
C12B C11B H11B 119.6 . .
C4B C12B C11B 119.6(9) . .
C4B C12B H12B 120.2 . .
C11B C12B H12B 120.2 . .
C14B C13B H13B 106.3 . .
C14B C13B C15B 113.4(7) . .
C15B C13B H13B 106.3 . .
N1B C13B H13B 106.3 . .
N1B C13B C14B 112.6(7) . .
N1B C13B C15B 111.4(6) . .
C13B C14B H14C 109.4 . .
C13B C14B H14D 109.4 . .
H14C C14B H14D 108.0 . .
O3B C14B C13B 111.4(8) . .
O3B C14B H14C 109.4 . .
O3B C14B H14D 109.4 . .
O4B C15B C13B 118.6(7) . .
O4B C15B O5B 125.6(7) . .
O5B C15B C13B 115.8(7) . .
C1B N1B C13B 118.2(7) . .
C5B N1B C1B 123.8(7) . .
C5B N1B C13B 118.0(7) . .
C15B O4B Tb1 135.1(5) . .
C15B O5B Tb2 133.9(5) . .
N1C C1C C2C 117.5(8) . .
O1C C1C C2C 123.0(8) . .
O1C C1C N1C 119.5(8) . .
C3C C2C C1C 119.5(8) . .
C6C C2C C1C 121.2(9) . .
C6C C2C C3C 119.3(9) . .
C4C C3C C2C 121.1(8) . .
C4C C3C C9C 119.1(9) . .
C9C C3C C2C 119.7(9) . .
C3C C4C C5C 119.1(8) . .
C12C C4C C3C 121.3(9) . .
C12C C4C C5C 119.7(9) . .
N1C C5C C4C 118.4(8) . .
O2C C5C C4C 122.8(8) . .
O2C C5C N1C 118.7(8) . .
C2C C6C H6C 120.1 . .
C2C C6C C7C 119.8(10) . .
C7C C6C H6C 120.1 . .
C6C C7C H7C 118.9 . .
C8C C7C C6C 122.2(10) . .
C8C C7C H7C 118.9 . .
C7C C8C H8C 119.5 . .
C7C C8C C9C 121.1(10) . .
C9C C8C H8C 119.5 . .
C8C C9C C3C 117.8(9) . .
C10C C9C C3C 118.3(9) . .
C10C C9C C8C 123.9(10) . .
C9C C10C H10C 119.3 . .
C11C C10C C9C 121.4(9) . .
C11C C10C H10C 119.3 . .
C10C C11C H11C 120.5 . .
C10C C11C C12C 119.0(9) . .
C12C C11C H11C 120.5 . .
C4C C12C C11C 120.9(10) . .
C4C C12C H12C 119.6 . .
C11C C12C H12C 119.6 . .
C14C C13C H13C 107.1 . .
C14C C13C C15C 114.0(12) . .
C15C C13C H13C 108.2 . .
N1C C13C H13C 108.5 . .
N1C C13C C14C 108.7(10) . .
N1C C13C C15C 110.2(7) . .
C13C C14C H14E 109.2 . .
C13C C14C H14F 109.2 . .
H14E C14C H14F 107.9 . .
O3C C14C C13C 112.0(14) . .
O3C C14C H14E 109.2 . .
O3C C14C H14F 109.2 . .
C14Z C13Z H13Z 106.2 . .
C14Z C13Z C15C 114.4(10) . .
C15C C13Z H13Z 104.4 . .
N1C C13Z H13Z 105.4 . .
N1C C13Z C14Z 115.2(12) . .
N1C C13Z C15C 110.2(7) . .
C13Z C14Z H14G 111.0 . .
C13Z C14Z H14H 111.0 . .
H14G C14Z H14H 109.0 . .
O3Z C14Z C13Z 103.9(13) . .
O3Z C14Z H14G 111.0 . .
O3Z C14Z H14H 111.0 . .
O4C C15C C13C 118.4(7) . .
O4C C15C C13Z 118.4(7) . .
O4C C15C O5C 122.2(7) . .
O5C C15C C13C 119.4(7) . .
O5C C15C C13Z 119.4(7) . .
C1C N1C C13C 118.3(7) . .
C1C N1C C13Z 118.3(7) . .
C5C N1C C1C 124.1(8) . .
C5C N1C C13C 117.5(7) . .
C5C N1C C13Z 117.5(7) . .
C15C O4C Tb1 92.3(4) . .
C15C O5C Tb1 92.0(5) . .
N1D C1D C2D 116.2(7) . .
O1D C1D C2D 124.2(7) . .
O1D C1D N1D 119.6(8) . .
C3D C2D C1D 119.7(7) . .
C6D C2D C1D 119.4(8) . .
C6D C2D C3D 120.9(8) . .
C4D C3D C2D 121.5(7) . .
C4D C3D C9D 119.1(8) . .
C9D C3D C2D 119.4(8) . .
C3D C4D C5D 118.9(8) . .
C12D C4D C3D 120.6(8) . .
C12D C4D C5D 120.4(7) . .
N1D C5D C4D 118.4(7) . .
O2D C5D C4D 122.2(7) . .
O2D C5D N1D 119.3(7) . .
C2D C6D H6D 120.4 . .
C2D C6D C7D 119.1(9) . .
C7D C6D H6D 120.4 . .
C6D C7D H7D 119.9 . .
C8D C7D C6D 120.1(8) . .
C8D C7D H7D 119.9 . .
C7D C8D H8D 118.7 . .
C7D C8D C9D 122.5(9) . .
C9D C8D H8D 118.7 . .
C8D C9D C3D 117.9(9) . .
C8D C9D C10D 123.7(9) . .
C10D C9D C3D 118.3(8) . .
C9D C10D H10D 119.5 . .
C11D C10D C9D 121.0(8) . .
C11D C10D H10D 119.5 . .
C10D C11D H11D 120.1 . .
C10D C11D C12D 119.8(9) . .
C12D C11D H11D 120.1 . .
C4D C12D C11D 121.1(8) . .
C4D C12D H12D 119.5 . .
C11D C12D H12D 119.5 . .
C14D C13D H13D 106.6 . .
C14D C13D C15D 114.2(6) . .
C15D C13D H13D 106.6 . .
N1D C13D H13D 106.6 . .
N1D C13D C14D 113.2(7) . .
N1D C13D C15D 109.2(6) . .
C13D C14D H14I 109.6 . .
C13D C14D H14J 109.6 . .
H14I C14D H14J 108.2 . .
O3D C14D C13D 110.1(6) . .
O3D C14D H14I 109.6 . .
O3D C14D H14J 109.6 . .
C13D C15D Tb1 95.7(5) . .
O4D C15D Tb1 43.8(3) . .
O4D C15D C13D 115.6(6) . .
O5D C15D Tb1 130.5(5) . .
O5D C15D C13D 118.3(7) . .
O5D C15D O4D 125.9(7) . .
C1D N1D C13D 116.6(7) . .
C5D N1D C1D 124.4(7) . .
C5D N1D C13D 118.8(6) . .
C5D O2D Tb1 146.6(5) . .
C14D O3D Tb1 122.4(4) . .
Tb1 O4D Tb2 105.05(18) . .
C15D O4D Tb1 114.9(4) . .
C15D O4D Tb2 133.8(4) . .
C15D O5D Tb1 134.1(5) . 8_665
C1S O6 Tb2 136.3(19) . .
O6 C1S H1SA 106.4 . .
O6 C1S H1SB 106.4 . .
O6 C1S C2S 124(3) . .
H1SA C1S H1SB 106.5 . .
C2S C1S H1SA 106.4 . .
C2S C1S H1SB 106.4 . .
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
Tb1 Tb2 3.9089(5) .
Tb1 O3A 2.452(5) .
Tb1 O4A 2.353(5) .
Tb1 O4B 2.328(5) .
Tb1 O4C 2.445(5) .
Tb1 O5C 2.447(5) .
Tb1 C15D 3.190(7) .
Tb1 O2D 2.462(5) .
Tb1 O3D 2.429(5) .
Tb1 O4D 2.435(5) .
Tb1 O5D 2.427(5) 8_665
Tb2 Tb1 3.9089(5) 8_665
Tb2 C15A 2.844(8) .
Tb2 C15A 2.844(8) 8_665
Tb2 O4A 2.363(5) .
Tb2 O4A 2.363(5) 8_665
Tb2 O5A 2.561(6) .
Tb2 O5A 2.561(6) 8_665
Tb2 O5B 2.336(6) 8_665
Tb2 O5B 2.336(6) .
Tb2 O4D 2.490(5) 8_665
Tb2 O4D 2.490(5) .
Tb2 O6 2.361(11) .
C1A C2A 1.464(11) .
C1A N1A 1.405(10) .
C1A O1A 1.207(10) .
C2A C3A 1.396(12) .
C2A C6A 1.383(12) .
C3A C4A 1.439(12) .
C3A C9A 1.418(12) .
C4A C5A 1.478(11) .
C4A C12A 1.357(12) .
C5A N1A 1.404(11) .
C5A O2A 1.210(10) .
C6A H6A 0.9500 .
C6A C7A 1.408(13) .
C7A H7A 0.9500 .
C7A C8A 1.363(13) .
C8A H8A 0.9500 .
C8A C9A 1.421(13) .
C9A C10A 1.417(13) .
C10A H10A 0.9500 .
C10A C11A 1.342(14) .
C11A H11A 0.9500 .
C11A C12A 1.420(13) .
C12A H12A 0.9500 .
C13A H13A 1.0000 .
C13A C14A 1.517(10) .
C13A C15A 1.512(10) .
C13A N1A 1.458(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A O3A 1.439(9) .
C15A O4A 1.283(9) .
C15A O5A 1.242(9) .
C1B C2B 1.496(13) .
C1B N1B 1.401(12) .
C1B O1B 1.213(12) .
C2B C3B 1.404(13) .
C2B C6B 1.380(14) .
C3B C4B 1.414(12) .
C3B C9B 1.413(13) .
C4B C5B 1.473(11) .
C4B C12B 1.359(12) .
C5B N1B 1.380(11) .
C5B O2B 1.226(10) .
C6B H6B 0.9500 .
C6B C7B 1.387(14) .
C7B H7B 0.9500 .
C7B C8B 1.369(15) .
C8B H8B 0.9500 .
C8B C9B 1.409(13) .
C9B C10B 1.413(14) .
C10B H10B 0.9500 .
C10B C11B 1.344(14) .
C11B H11B 0.9500 .
C11B C12B 1.416(13) .
C12B H12B 0.9500 .
C13B H13B 1.0000 .
C13B C14B 1.484(12) .
C13B C15B 1.533(10) .
C13B N1B 1.479(10) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B O3B 1.419(10) .
C15B O4B 1.250(9) .
C15B O5B 1.262(9) .
C1C C2C 1.469(13) .
C1C N1C 1.399(11) .
C1C O1C 1.232(11) .
C2C C3C 1.425(12) .
C2C C6C 1.379(13) .
C3C C4C 1.402(12) .
C3C C9C 1.423(12) .
C4C C5C 1.478(12) .
C4C C12C 1.357(12) .
C5C N1C 1.380(11) .
C5C O2C 1.229(10) .
C6C H6C 0.9500 .
C6C C7C 1.397(15) .
C7C H7C 0.9500 .
C7C C8C 1.329(16) .
C8C H8C 0.9500 .
C8C C9C 1.418(14) .
C9C C10C 1.400(14) .
C10C H10C 0.9500 .
C10C C11C 1.392(15) .
C11C H11C 0.9500 .
C11C C12C 1.398(14) .
C12C H12C 0.9500 .
C13C H13C 0.9601 .
C13C C14C 1.534(16) .
C13C C15C 1.537(11) .
C13C N1C 1.482(11) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C14C O3C 1.449(13) .
C13Z H13Z 0.9834 .
C13Z C14Z 1.524(16) .
C13Z C15C 1.537(11) .
C13Z N1C 1.482(11) .
C14Z H14G 0.9900 .
C14Z H14H 0.9900 .
C14Z O3Z 1.438(14) .
C15C O4C 1.249(10) .
C15C O5C 1.256(9) .
C1D C2D 1.469(12) .
C1D N1D 1.426(10) .
C1D O1D 1.220(10) .
C2D C3D 1.423(12) .
C2D C6D 1.380(11) .
C3D C4D 1.415(12) .
C3D C9D 1.421(12) .
C4D C5D 1.465(11) .
C4D C12D 1.346(12) .
C5D N1D 1.376(10) .
C5D O2D 1.237(9) .
C6D H6D 0.9500 .
C6D C7D 1.417(13) .
C7D H7D 0.9500 .
C7D C8D 1.365(14) .
C8D H8D 0.9500 .
C8D C9D 1.400(13) .
C9D C10D 1.403(13) .
C10D H10D 0.9500 .
C10D C11D 1.377(13) .
C11D H11D 0.9500 .
C11D C12D 1.395(12) .
C12D H12D 0.9500 .
C13D H13D 1.0000 .
C13D C14D 1.521(11) .
C13D C15D 1.542(10) .
C13D N1D 1.476(10) .
C14D H14I 0.9900 .
C14D H14J 0.9900 .
C14D O3D 1.436(9) .
C15D O4D 1.277(9) .
C15D O5D 1.238(9) .
O5D Tb1 2.427(5) 8_665
O6 C1S 1.433(13) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.46(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
Tb1 C15D O4D Tb2 147.4(7) .
Tb1 C15D O5D Tb1 -61.1(8) 8_665
Tb2 C15A O4A Tb1 156.6(9) .
Tb2 O6 C1S C2S -117(4) .
C1A C2A C3A C4A 4.2(11) .
C1A C2A C3A C9A -177.2(7) .
C1A C2A C6A C7A 178.1(7) .
C2A C1A N1A C5A -4.5(11) .
C2A C1A N1A C13A 179.5(6) .
C2A C3A C4A C5A 1.0(12) .
C2A C3A C4A C12A -179.7(8) .
C2A C3A C9A C8A -2.2(11) .
C2A C3A C9A C10A -179.2(7) .
C2A C6A C7A C8A 0.4(13) .
C3A C2A C6A C7A -1.1(12) .
C3A C4A C5A N1A -7.4(11) .
C3A C4A C5A O2A 173.5(7) .
C3A C4A C12A C11A -1.1(14) .
C3A C9A C10A C11A -1.1(12) .
C4A C3A C9A C8A 176.5(7) .
C4A C3A C9A C10A -0.6(11) .
C4A C5A N1A C1A 9.4(11) .
C4A C5A N1A C13A -174.5(6) .
C5A C4A C12A C11A 178.2(8) .
C6A C2A C3A C4A -176.6(7) .
C6A C2A C3A C9A 2.0(11) .
C6A C7A C8A C9A -0.7(13) .
C7A C8A C9A C3A 1.5(12) .
C7A C8A C9A C10A 178.4(8) .
C8A C9A C10A C11A -178.0(8) .
C9A C3A C4A C5A -177.7(7) .
C9A C3A C4A C12A 1.6(12) .
C9A C10A C11A C12A 1.7(14) .
C10A C11A C12A C4A -0.6(15) .
C12A C4A C5A N1A 173.3(8) .
C12A C4A C5A O2A -5.8(13) .
C13A C14A O3A Tb1 -74.4(7) .
C13A C15A O4A Tb1 -26.5(12) .
C13A C15A O4A Tb2 176.9(5) .
C13A C15A O5A Tb2 -177.4(7) .
C14A C13A C15A O4A -19.0(9) .
C14A C13A C15A O5A 162.3(7) .
C14A C13A N1A C1A 97.8(8) .
C14A C13A N1A C5A -78.6(8) .
C15A C13A C14A O3A 62.2(8) .
C15A C13A N1A C1A -133.7(7) .
C15A C13A N1A C5A 49.9(8) .
N1A C1A C2A C3A -2.7(11) .
N1A C1A C2A C6A 178.1(7) .
N1A C13A C14A O3A -171.1(6) .
N1A C13A C15A O4A -146.4(6) .
N1A C13A C15A O5A 35.0(10) .
O1A C1A C2A C3A 178.5(8) .
O1A C1A C2A C6A -0.7(12) .
O1A C1A N1A C5A 174.4(7) .
O1A C1A N1A C13A -1.6(10) .
O2A C5A N1A C1A -171.4(7) .
O2A C5A N1A C13A 4.6(10) .
O4A C15A O5A Tb2 4.1(7) .
O5A C15A O4A Tb1 152.1(6) .
O5A C15A O4A Tb2 -4.5(8) .
C1B C2B C3B C4B -4.6(13) .
C1B C2B C3B C9B 175.4(8) .
C1B C2B C6B C7B -174.9(10) .
C2B C1B N1B C5B 3.5(13) .
C2B C1B N1B C13B -176.1(8) .
C2B C3B C4B C5B 3.0(12) .
C2B C3B C4B C12B -179.5(8) .
C2B C3B C9B C8B -0.2(12) .
C2B C3B C9B C10B 179.4(8) .
C2B C6B C7B C8B -0.9(17) .
C3B C2B C6B C7B 0.6(15) .
C3B C4B C5B N1B 1.7(11) .
C3B C4B C5B O2B -178.2(7) .
C3B C4B C12B C11B -0.7(12) .
C3B C9B C10B C11B 1.0(13) .
C4B C3B C9B C8B 179.8(7) .
C4B C3B C9B C10B -0.6(12) .
C4B C5B N1B C1B -5.0(12) .
C4B C5B N1B C13B 174.5(7) .
C5B C4B C12B C11B 176.8(7) .
C6B C2B C3B C4B 180.0(8) .
C6B C2B C3B C9B 0.0(13) .
C6B C7B C8B C9B 0.6(15) .
C7B C8B C9B C3B -0.1(13) .
C7B C8B C9B C10B -179.6(9) .
C8B C9B C10B C11B -179.4(8) .
C9B C3B C4B C5B -177.0(7) .
C9B C3B C4B C12B 0.5(11) .
C9B C10B C11B C12B -1.3(13) .
C10B C11B C12B C4B 1.1(13) .
C12B C4B C5B N1B -175.8(7) .
C12B C4B C5B O2B 4.3(12) .
C13B C15B O4B Tb1 -158.3(6) .
C13B C15B O5B Tb2 135.5(6) .
C14B C13B C15B O4B -4.1(12) .
C14B C13B C15B O5B 178.5(8) .
C14B C13B N1B C1B 106.6(10) .
C14B C13B N1B C5B -72.9(9) .
C15B C13B C14B O3B 167.4(8) .
C15B C13B N1B C1B -124.8(9) .
C15B C13B N1B C5B 55.7(10) .
N1B C1B C2B C3B 1.5(14) .
N1B C1B C2B C6B 176.9(9) .
N1B C13B C14B O3B -65.0(10) .
N1B C13B C15B O4B -132.3(8) .
N1B C13B C15B O5B 50.3(11) .
O1B C1B C2B C3B -178.8(10) .
O1B C1B C2B C6B -3.3(16) .
O1B C1B N1B C5B -176.3(10) .
O1B C1B N1B C13B 4.1(14) .
O2B C5B N1B C1B 174.8(8) .
O2B C5B N1B C13B -5.6(11) .
O4B C15B O5B Tb2 -41.6(13) .
O5B C15B O4B Tb1 18.8(13) .
C1C C2C C3C C4C -0.1(12) .
C1C C2C C3C C9C -177.9(7) .
C1C C2C C6C C7C 179.4(8) .
C2C C1C N1C C5C 5.8(11) .
C2C C1C N1C C13C -176.9(7) .
C2C C1C N1C C13Z -176.9(7) .
C2C C3C C4C C5C 2.6(11) .
C2C C3C C4C C12C -177.8(8) .
C2C C3C C9C C8C -2.1(12) .
C2C C3C C9C C10C 177.5(7) .
C2C C6C C7C C8C -0.8(16) .
C3C C2C C6C C7C -1.8(14) .
C3C C4C C5C N1C -1.0(10) .
C3C C4C C5C O2C 179.0(7) .
C3C C4C C12C C11C 1.0(12) .
C3C C9C C10C C11C -0.4(12) .
C4C C3C C9C C8C 180.0(7) .
C4C C3C C9C C10C -0.3(11) .
C4C C5C N1C C1C -3.4(10) .
C4C C5C N1C C13C 179.3(6) .
C4C C5C N1C C13Z 179.3(6) .
C5C C4C C12C C11C -179.4(7) .
C6C C2C C3C C4C -179.0(8) .
C6C C2C C3C C9C 3.2(13) .
C6C C7C C8C C9C 1.8(17) .
C7C C8C C9C C3C -0.4(14) .
C7C C8C C9C C10C 180.0(9) .
C8C C9C C10C C11C 179.2(8) .
C9C C3C C4C C5C -179.6(7) .
C9C C3C C4C C12C 0.0(12) .
C9C C10C C11C C12C 1.4(12) .
C10C C11C C12C C4C -1.7(12) .
C12C C4C C5C N1C 179.4(7) .
C12C C4C C5C O2C -0.6(11) .
C13C C15C O4C Tb1 176.9(6) .
C13C C15C O5C Tb1 -176.9(6) .
C14C C13C C15C O4C -25.8(14) .
C14C C13C C15C O5C 156.4(11) .
C14C C13C N1C C1C 112.8(14) .
C14C C13C N1C C5C -69.7(14) .
C13Z C15C O4C Tb1 176.9(6) .
C13Z C15C O5C Tb1 -176.9(6) .
C14Z C13Z C15C O4C -16.8(15) .
C14Z C13Z C15C O5C 165.4(13) .
C14Z C13Z N1C C1C 107.2(11) .
C14Z C13Z N1C C5C -75.3(12) .
C15C C13C C14C O3C 59(2) .
C15C C13C N1C C1C -121.6(7) .
C15C C13C N1C C5C 55.9(9) .
C15C C13Z C14Z O3Z 156.5(13) .
C15C C13Z N1C C1C -121.6(7) .
C15C C13Z N1C C5C 55.9(9) .
N1C C1C C2C C3C -4.0(11) .
N1C C1C C2C C6C 174.9(8) .
N1C C13C C14C O3C -177.5(15) .
N1C C13C C15C O4C -148.4(7) .
N1C C13C C15C O5C 33.8(10) .
N1C C13Z C14Z O3Z -74.3(18) .
N1C C13Z C15C O4C -148.4(7) .
N1C C13Z C15C O5C 33.8(10) .
O1C C1C C2C C3C 177.8(8) .
O1C C1C C2C C6C -3.3(13) .
O1C C1C N1C C5C -175.9(7) .
O1C C1C N1C C13C 1.4(11) .
O1C C1C N1C C13Z 1.4(11) .
O2C C5C N1C C1C 176.7(7) .
O2C C5C N1C C13C -0.7(10) .
O2C C5C N1C C13Z -0.7(10) .
O4C C15C O5C Tb1 5.4(8) .
O5C C15C O4C Tb1 -5.4(8) .
C1D C2D C3D C4D 1.6(11) .
C1D C2D C3D C9D 179.3(7) .
C1D C2D C6D C7D 179.7(7) .
C2D C1D N1D C5D -11.2(10) .
C2D C1D N1D C13D 174.0(6) .
C2D C3D C4D C5D -2.7(11) .
C2D C3D C4D C12D 175.9(7) .
C2D C3D C9D C8D 1.3(11) .
C2D C3D C9D C10D -175.7(7) .
C2D C6D C7D C8D 0.8(12) .
C3D C2D C6D C7D -1.1(11) .
C3D C4D C5D N1D -2.9(10) .
C3D C4D C5D O2D 179.7(7) .
C3D C4D C12D C11D -0.1(12) .
C3D C9D C10D C11D -0.4(13) .
C4D C3D C9D C8D 179.0(7) .
C4D C3D C9D C10D 2.0(11) .
C4D C5D N1D C1D 10.2(11) .
C4D C5D N1D C13D -175.0(6) .
C4D C5D O2D Tb1 -136.2(7) .
C5D C4D C12D C11D 178.5(7) .
C6D C2D C3D C4D -177.6(7) .
C6D C2D C3D C9D 0.1(11) .
C6D C7D C8D C9D 0.7(14) .
C7D C8D C9D C3D -1.7(13) .
C7D C8D C9D C10D 175.1(8) .
C8D C9D C10D C11D -177.2(8) .
C9D C3D C4D C5D 179.6(7) .
C9D C3D C4D C12D -1.8(11) .
C9D C10D C11D C12D -1.5(13) .
C10D C11D C12D C4D 1.8(13) .
C12D C4D C5D N1D 178.5(7) .
C12D C4D C5D O2D 1.0(11) .
C13D C14D O3D Tb1 55.0(8) .
C13D C15D O4D Tb1 70.1(7) .
C13D C15D O4D Tb2 -142.5(5) .
C13D C15D O5D Tb1 171.3(5) 8_665
C14D C13D C15D Tb1 42.8(7) .
C14D C13D C15D O4D 1.9(10) .
C14D C13D C15D O5D -174.5(7) .
C14D C13D N1D C1D 88.5(8) .
C14D C13D N1D C5D -86.7(8) .
C15D C13D C14D O3D -68.6(8) .
C15D C13D N1D C1D -143.0(7) .
C15D C13D N1D C5D 41.8(9) .
N1D C1D C2D C3D 4.9(10) .
N1D C1D C2D C6D -175.9(7) .
N1D C5D O2D Tb1 46.3(13) .
N1D C13D C14D O3D 57.3(9) .
N1D C13D C15D Tb1 -85.1(6) .
N1D C13D C15D O4D -126.0(7) .
N1D C13D C15D O5D 57.7(9) .
O1D C1D C2D C3D -176.2(7) .
O1D C1D C2D C6D 3.0(11) .
O1D C1D N1D C5D 169.9(7) .
O1D C1D N1D C13D -5.0(10) .
O2D C5D N1D C1D -172.2(7) .
O2D C5D N1D C13D 2.5(10) .
O4D C15D O5D Tb1 -4.6(11) 8_665
O5D C15D O4D Tb1 -113.8(7) .
O5D C15D O4D Tb2 33.5(11) .
