#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509192
loop_
_publ_author_name
'Tian, Yu-Peng'
'Li, Lin'
'Zhou, Yong-Hong'
'Wang, Peng'
'Zhou, Hong-Ping'
'Wu, Jie-Ying'
'Hu, Zhang-Jun'
'Yang, Jia-Xiang'
'Kong, Lin'
'Xu, Gui-Bao'
'Tao, Xu-Tang'
'Jiang, Min-Hua'
_publ_section_title
;
 Design and Synthesis of Two New Two-Photon Absorbing Pyridine Salts as
 Ligands and Their Rare Earth Complexes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1499
_journal_paper_doi               10.1021/cg801022h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C108 H146 N18 O49 Tb2'
_chemical_formula_weight         2735.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.188(13)
_cell_angle_beta                 107.017(14)
_cell_angle_gamma                102.701(14)
_cell_formula_units_Z            1
_cell_length_a                   12.532(11)
_cell_length_b                   15.748(14)
_cell_length_c                   17.757(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3158(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16843
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.8217
_exptl_absorpt_correction_T_min  0.7069
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                7315
_reflns_number_total             11000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801022hsup1.cif
_cod_data_source_block           3
_cod_database_code               4509192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.86153(3) 0.53808(2) 0.535288(19) 0.04115(11) Uani 1 1 d . . .
N1 N 0.7275(4) 0.1976(3) 0.4531(3) 0.0490(13) Uani 1 1 d . . .
N2 N 0.0968(5) -0.0390(4) 0.7217(4) 0.0776(19) Uani 1 1 d . . .
N3 N 1.0807(4) 0.4627(4) 0.7800(3) 0.0522(14) Uani 1 1 d . . .
N4 N 0.5165(5) 0.4484(4) 1.1321(3) 0.0728(18) Uani 1 1 d . . .
N5 N 0.5941(6) 0.3196(4) 0.6589(4) 0.0640(17) Uani 1 1 d . C .
N6 N 0.0767(6) 0.1252(4) 1.0188(4) 0.0813(19) Uani 1 1 d . . .
N7 N 0.2634(12) 0.7541(8) 0.8099(9) 0.138(4) Uani 1 1 d . . .
N8 N 0.9373(7) 0.7808(5) 0.3930(5) 0.079(2) Uani 1 1 d . . .
N9 N 0.7357(13) 0.0869(7) 0.7640(7) 0.218(6) Uani 1 1 d DU . .
O1 O 0.8020(3) 0.3781(3) 0.4908(2) 0.0505(11) Uani 1 1 d . . .
O2 O 1.0417(4) 0.6214(3) 0.5432(3) 0.0613(12) Uani 1 1 d . . .
O3 O -0.1366(9) -0.1707(6) 0.6249(6) 0.133(4) Uani 0.692(8) 1 d PD A 1
H3 H -0.1276 -0.1731 0.6720 0.200 Uiso 0.692(8) 1 calc PRD A 1
O3' O -0.2065(13) -0.0664(12) 0.6503(13) 0.133(4) Uani 0.308(8) 1 d PD A 2
H3' H -0.2057 -0.0134 0.6554 0.200 Uiso 0.308(8) 1 calc PR A 2
O4 O 0.9906(3) 0.4884(3) 0.6308(2) 0.0487(11) Uani 1 1 d . . .
O5 O 0.8507(3) 0.5199(3) 0.4004(2) 0.0521(11) Uani 1 1 d . . .
O6 O 0.6032(5) 0.3847(5) 1.2767(4) 0.134(2) Uani 1 1 d . . .
H6 H 0.6311 0.3487 1.2556 0.201 Uiso 1 1 calc R . .
O7 O 0.7461(4) 0.5124(3) 0.6120(3) 0.0618(13) Uani 1 1 d . . .
O8 O 0.6952(5) 0.4976(3) 0.7189(3) 0.0818(16) Uani 1 1 d . . .
O9 O -0.0216(6) 0.2579(5) 1.1006(4) 0.135(2) Uani 1 1 d . . .
H9 H -0.0788 0.2616 1.1130 0.203 Uiso 1 1 calc R . .
O10 O 0.6562(3) 0.4909(3) 0.4430(3) 0.0675(13) Uani 1 1 d . . .
H55 H 0.5978 0.4647 0.4540 0.101 Uiso 1 1 d R . .
H56 H 0.6316 0.4887 0.3925 0.101 Uiso 1 1 d R . .
O11 O 0.9415(4) 0.6605(3) 0.6622(3) 0.0726(14) Uani 1 1 d . . .
H57 H 1.0098 0.6666 0.6941 0.109 Uiso 1 1 d R . .
H58 H 0.9003 0.6652 0.6923 0.109 Uiso 1 1 d R . .
O12 O 0.8097(4) 0.6705(3) 0.5056(3) 0.0709(14) Uani 1 1 d . . .
H59 H 0.8600 0.7081 0.5485 0.106 Uiso 1 1 d R . .
H60 H 0.8192 0.6884 0.4649 0.106 Uiso 1 1 d R . .
O13 O 0.2390(12) 0.7802(9) 0.8727(8) 0.217(6) Uani 1 1 d . . .
O14 O 0.3611(9) 0.7876(7) 0.8174(8) 0.186(4) Uani 1 1 d U . .
O15 O 0.1934(10) 0.7036(7) 0.7551(7) 0.192(5) Uani 1 1 d . . .
O16 O 0.9652(6) 0.8280(5) 0.4605(5) 0.121(2) Uani 1 1 d . . .
O17 O 0.9879(6) 0.8008(5) 0.3481(5) 0.124(2) Uani 1 1 d . . .
O18 O 0.8530(7) 0.7154(5) 0.3680(5) 0.129(3) Uani 1 1 d . . .
O19 O 0.8086(19) 0.1577(11) 0.7749(12) 0.218(7) Uani 0.576(11) 1 d PDU B 1
O20 O 0.7070(18) 0.0236(11) 0.6999(9) 0.204(7) Uani 0.576(11) 1 d PDU B 1
O21 O 0.7162(18) 0.0542(15) 0.8196(9) 0.224(7) Uani 0.576(11) 1 d PDU B 1
O19' O 0.710(3) 0.0043(9) 0.7528(19) 0.219(7) Uani 0.424(11) 1 d PDU B 2
O20' O 0.757(3) 0.1427(16) 0.8323(11) 0.219(8) Uani 0.424(11) 1 d PDU B 2
O21' O 0.792(3) 0.1312(17) 0.7268(16) 0.213(7) Uani 0.424(11) 1 d PDU B 2
O22 O 0.1833(4) 0.3254(3) 0.2296(3) 0.0927(17) Uani 1 1 d . . .
H61 H 0.1484 0.2995 0.1791 0.139 Uiso 1 1 d R . .
H62 H 0.2230 0.3774 0.2313 0.139 Uiso 1 1 d R . .
O23 O 0.4498(4) 0.3803(4) 0.4519(4) 0.105(2) Uani 1 1 d U . .
H63 H 0.4183 0.4124 0.4772 0.158 Uiso 1 1 d R . .
H64 H 0.4007 0.3515 0.4050 0.158 Uiso 1 1 d R . .
O24 O 0.6941(5) 0.7690(5) 0.6847(4) 0.138(3) Uani 1 1 d . . .
H65 H 0.6997 0.8214 0.6773 0.208 Uiso 1 1 d RD . .
H66 H 0.7468 0.7704 0.7283 0.208 Uiso 1 1 d R . .
O25 O 0.5886(9) 0.8753(7) 0.7755(7) 0.121(4) Uani 0.50 1 d PU . .
H67 H 0.6322 0.9195 0.7672 0.182 Uiso 0.50 1 d PR . .
H68 H 0.6196 0.8331 0.7678 0.182 Uiso 0.50 1 d PRD . .
C1 C 0.8644(5) 0.3403(4) 0.4620(4) 0.0449(15) Uani 1 1 d . . .
C2 C 0.8236(5) 0.2398(4) 0.4286(4) 0.0507(17) Uani 1 1 d . . .
H2A H 0.7985 0.2252 0.3696 0.061 Uiso 1 1 calc R . .
H2B H 0.8882 0.2153 0.4479 0.061 Uiso 1 1 calc R . .
C3 C 0.7473(6) 0.1658(4) 0.5180(4) 0.0535(17) Uani 1 1 d . . .
H3A H 0.8227 0.1650 0.5452 0.064 Uiso 1 1 calc R . .
C4 C 0.6609(6) 0.1340(4) 0.5467(4) 0.0575(18) Uani 1 1 d . . .
H4 H 0.6780 0.1124 0.5930 0.069 Uiso 1 1 calc R . .
C5 C 0.5471(5) 0.1336(4) 0.5071(4) 0.0522(17) Uani 1 1 d . . .
C6 C 0.5289(6) 0.1642(4) 0.4385(4) 0.0599(19) Uani 1 1 d . . .
H6A H 0.4537 0.1628 0.4085 0.072 Uiso 1 1 calc R . .
C7 C 0.6189(6) 0.1968(4) 0.4131(4) 0.0594(18) Uani 1 1 d . . .
H7 H 0.6043 0.2188 0.3670 0.071 Uiso 1 1 calc R . .
C8 C 0.4508(6) 0.1021(4) 0.5344(4) 0.0627(19) Uani 1 1 d D . .
H8 H 0.3785 0.1056 0.5036 0.075 Uiso 1 1 calc R . .
C9 C 0.4545(6) 0.0690(4) 0.5979(4) 0.0585(18) Uani 1 1 d D . .
H9A H 0.5261 0.0630 0.6270 0.070 Uiso 1 1 calc R . .
C10 C 0.3602(6) 0.0411(4) 0.6277(4) 0.0539(18) Uani 1 1 d . . .
C11 C 0.3782(6) 0.0055(4) 0.6938(5) 0.0610(19) Uani 1 1 d . . .
H11 H 0.4514 -0.0007 0.7188 0.073 Uiso 1 1 calc R . .
C12 C 0.2913(7) -0.0212(4) 0.7239(5) 0.0639(19) Uani 1 1 d . . .
H12 H 0.3071 -0.0454 0.7687 0.077 Uiso 1 1 calc R . .
C13 C 0.1808(6) -0.0134(4) 0.6902(4) 0.0594(19) Uani 1 1 d . . .
C14 C 0.1620(6) 0.0214(5) 0.6226(5) 0.069(2) Uani 1 1 d . . .
H14 H 0.0886 0.0269 0.5972 0.083 Uiso 1 1 calc R . .
C15 C 0.2499(6) 0.0481(5) 0.5923(4) 0.067(2) Uani 1 1 d . . .
H15 H 0.2344 0.0714 0.5470 0.081 Uiso 1 1 calc R . .
C16 C -0.0177(10) -0.0195(7) 0.6937(6) 0.134(3) Uani 1 1 d D A .
H16A H -0.0502 -0.0181 0.7370 0.160 Uiso 1 1 calc R . .
H16B H -0.0046 0.0399 0.6837 0.160 Uiso 1 1 calc R . .
C17 C -0.0989(10) -0.0818(6) 0.6231(7) 0.134(3) Uani 1 1 d D . .
H17A H -0.1671 -0.0605 0.6074 0.160 Uiso 0.692(8) 1 calc PR A 1
H17B H -0.0659 -0.0810 0.5801 0.160 Uiso 0.692(8) 1 calc PR A 1
H17C H -0.0904 -0.1420 0.6198 0.160 Uiso 0.308(8) 1 d PR A 2
H17D H -0.0988 -0.0652 0.5731 0.160 Uiso 0.308(8) 1 d PR A 2
C18 C 0.1173(8) -0.0719(6) 0.7918(6) 0.105(3) Uani 1 1 d . . .
H18A H 0.0471 -0.0858 0.8044 0.157 Uiso 1 1 calc R . .
H18B H 0.1776 -0.0269 0.8368 0.157 Uiso 1 1 calc R . .
H18C H 0.1414 -0.1254 0.7819 0.157 Uiso 1 1 calc R . .
C19 C 1.0911(6) 0.4814(4) 0.6461(4) 0.0509(16) Uani 1 1 d . . .
C20 C 1.1559(6) 0.4745(5) 0.7308(4) 0.0595(19) Uani 1 1 d . . .
H20A H 1.1879 0.4239 0.7257 0.071 Uiso 1 1 calc R . .
H20B H 1.2205 0.5287 0.7587 0.071 Uiso 1 1 calc R . .
C21 C 1.0545(6) 0.5322(5) 0.8167(4) 0.0609(19) Uani 1 1 d . . .
H21 H 1.0868 0.5895 0.8124 0.073 Uiso 1 1 calc R . .
C22 C 0.9819(6) 0.5223(5) 0.8604(4) 0.0634(19) Uani 1 1 d . . .
H22 H 0.9654 0.5725 0.8854 0.076 Uiso 1 1 calc R . .
C23 C 0.9326(6) 0.4383(5) 0.8678(4) 0.0554(17) Uani 1 1 d . . .
C24 C 0.9601(6) 0.3676(5) 0.8280(4) 0.066(2) Uani 1 1 d . . .
H24 H 0.9281 0.3095 0.8308 0.079 Uiso 1 1 calc R . .
C25 C 1.0321(6) 0.3805(5) 0.7851(4) 0.0640(19) Uani 1 1 d . . .
H25 H 1.0483 0.3311 0.7584 0.077 Uiso 1 1 calc R . .
C26 C 0.8560(6) 0.4228(5) 0.9149(4) 0.0640(19) Uani 1 1 d D . .
H26 H 0.8291 0.3640 0.9179 0.077 Uiso 1 1 calc R . .
C27 C 0.8220(6) 0.4833(5) 0.9529(4) 0.066(2) Uani 1 1 d D . .
H27 H 0.8507 0.5419 0.9499 0.079 Uiso 1 1 calc R . .
C28 C 0.7449(6) 0.4719(5) 0.9997(4) 0.0587(18) Uani 1 1 d . . .
C29 C 0.7194(6) 0.5450(5) 1.0375(4) 0.066(2) Uani 1 1 d . . .
H29 H 0.7539 0.6019 1.0334 0.080 Uiso 1 1 calc R . .
C30 C 0.6451(6) 0.5373(5) 1.0810(4) 0.0636(19) Uani 1 1 d . . .
H30 H 0.6309 0.5890 1.1053 0.076 Uiso 1 1 calc R . .
C31 C 0.5907(6) 0.4550(5) 1.0897(4) 0.0574(18) Uani 1 1 d . . .
C32 C 0.6184(6) 0.3798(5) 1.0529(4) 0.068(2) Uani 1 1 d . . .
H32 H 0.5856 0.3231 1.0581 0.081 Uiso 1 1 calc R . .
C33 C 0.6928(6) 0.3887(5) 1.0094(4) 0.068(2) Uani 1 1 d . . .
H33 H 0.7088 0.3377 0.9857 0.081 Uiso 1 1 calc R . .
C34 C 0.4595(7) 0.3663(6) 1.1452(5) 0.081(2) Uani 1 1 d . . .
H34A H 0.4801 0.3172 1.1170 0.098 Uiso 1 1 calc R . .
H34B H 0.3759 0.3551 1.1213 0.098 Uiso 1 1 calc R . .
C35 C 0.4891(8) 0.3657(7) 1.2329(6) 0.134(2) Uani 1 1 d . . .
H35A H 0.4578 0.4089 1.2588 0.161 Uiso 1 1 calc R . .
H35B H 0.4495 0.3066 1.2356 0.161 Uiso 1 1 calc RD . .
C36 C 0.4922(7) 0.5294(6) 1.1677(5) 0.097(3) Uani 1 1 d . . .
H36A H 0.4385 0.5140 1.1956 0.146 Uiso 1 1 calc R . .
H36B H 0.4587 0.5560 1.1254 0.146 Uiso 1 1 calc R . .
H36C H 0.5634 0.5716 1.2057 0.146 Uiso 1 1 calc R . .
C37 C 0.7052(5) 0.4676(4) 0.6540(4) 0.0531(17) Uani 1 1 d . . .
C38 C 0.6656(7) 0.3660(4) 0.6194(5) 0.071(2) Uani 1 1 d . . .
H38A H 0.6217 0.3517 0.5616 0.086 Uiso 1 1 calc R . .
H38B H 0.7336 0.3443 0.6256 0.086 Uiso 1 1 calc R . .
C39 C 0.6408(8) 0.2899(5) 0.7223(6) 0.086(3) Uani 1 1 d . . .
H39 H 0.7193 0.2926 0.7376 0.103 Uiso 1 1 calc R . .
C40 C 0.5770(10) 0.2560(6) 0.7649(5) 0.096(3) Uani 1 1 d . C .
H40 H 0.6124 0.2348 0.8085 0.115 Uiso 1 1 calc R . .
C41 C 0.4632(11) 0.2519(5) 0.7464(6) 0.097(3) Uani 1 1 d D . .
C42 C 0.4149(8) 0.2807(5) 0.6793(7) 0.091(3) Uani 1 1 d . C .
H42 H 0.3362 0.2775 0.6629 0.109 Uiso 1 1 calc R . .
C43 C 0.4807(8) 0.3139(5) 0.6362(5) 0.077(2) Uani 1 1 d . . .
H43 H 0.4463 0.3328 0.5907 0.093 Uiso 1 1 calc R C .
C44 C 0.4253(12) 0.2190(9) 0.8122(7) 0.056(3) Uani 0.561(13) 1 d PDU C 1
H44 H 0.4742 0.2035 0.8547 0.068 Uiso 0.561(13) 1 calc PR C 1
C45 C 0.3135(12) 0.2146(9) 0.8029(7) 0.057(3) Uani 0.561(13) 1 d PDU C 1
H45 H 0.2640 0.2259 0.7579 0.068 Uiso 0.561(13) 1 calc PR C 1
C44' C 0.3609(13) 0.2303(12) 0.7754(11) 0.058(4) Uani 0.439(13) 1 d PDU C 2
H44' H 0.2880 0.2332 0.7451 0.070 Uiso 0.439(13) 1 calc PR C 2
C45' C 0.3772(13) 0.2083(11) 0.8418(11) 0.057(4) Uani 0.439(13) 1 d PDU C 2
H45' H 0.4493 0.2035 0.8715 0.068 Uiso 0.439(13) 1 calc PR C 2
C46 C 0.2742(9) 0.1897(5) 0.8711(6) 0.089(3) Uani 1 1 d DU . .
C47 C 0.3217(8) 0.1704(5) 0.9429(6) 0.092(3) Uani 1 1 d . C .
H47 H 0.3994 0.1706 0.9591 0.110 Uiso 1 1 calc R . .
C48 C 0.2579(8) 0.1503(5) 0.9931(5) 0.084(2) Uani 1 1 d . . .
H48 H 0.2937 0.1389 1.0426 0.101 Uiso 1 1 calc R C .
C49 C 0.1415(7) 0.1473(5) 0.9697(5) 0.070(2) Uani 1 1 d . C .
C50 C 0.0918(8) 0.1660(5) 0.8955(5) 0.084(2) Uani 1 1 d . . .
H50 H 0.0138 0.1649 0.8778 0.101 Uiso 1 1 calc R C .
C51 C 0.1592(9) 0.1862(5) 0.8488(5) 0.092(3) Uani 1 1 d U C .
H51 H 0.1246 0.1981 0.7994 0.110 Uiso 1 1 calc R . .
C52 C -0.0440(7) 0.1287(5) 0.9961(5) 0.087(3) Uani 1 1 d . . .
H52A H -0.0835 0.0930 1.0245 0.104 Uiso 1 1 calc R . .
H52B H -0.0828 0.1012 0.9381 0.104 Uiso 1 1 calc R . .
C53 C -0.0570(10) 0.2213(7) 1.0146(7) 0.135(2) Uani 1 1 d . . .
H53A H -0.0097 0.2599 0.9923 0.162 Uiso 1 1 calc R . .
H53B H -0.1377 0.2192 0.9891 0.162 Uiso 1 1 calc R . .
C54 C 0.1326(8) 0.1127(6) 1.0961(5) 0.097(3) Uani 1 1 d . . .
H54A H 0.0764 0.0977 1.1221 0.145 Uiso 1 1 calc R . .
H54B H 0.1920 0.1672 1.1293 0.145 Uiso 1 1 calc R . .
H54C H 0.1674 0.0646 1.0892 0.145 Uiso 1 1 calc R . .
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
O7 Tb1 O2 142.02(16) . .
O7 Tb1 O5 141.03(16) . .
O2 Tb1 O5 75.75(15) . .
O7 Tb1 O4 83.95(17) . .
O2 Tb1 O4 76.93(16) . .
O5 Tb1 O4 123.64(14) . .
O7 Tb1 O1 82.92(14) . .
O2 Tb1 O1 121.30(15) . .
O5 Tb1 O1 80.27(14) . .
O4 Tb1 O1 73.55(15) . .
O7 Tb1 O12 95.41(16) . .
O2 Tb1 O12 81.77(16) . .
O5 Tb1 O12 78.13(16) . .
O4 Tb1 O12 143.39(15) . .
O1 Tb1 O12 142.88(16) . .
O7 Tb1 O11 71.42(16) . .
O2 Tb1 O11 71.89(15) . .
O5 Tb1 O11 137.79(15) . .
O4 Tb1 O11 74.09(16) . .
O1 Tb1 O11 140.33(15) . .
O12 Tb1 O11 71.12(17) . .
O7 Tb1 O10 72.27(18) . .
O2 Tb1 O10 139.37(17) . .
O5 Tb1 O10 69.22(15) . .
O4 Tb1 O10 140.52(15) . .
O1 Tb1 O10 72.64(14) . .
O12 Tb1 O10 71.61(15) . .
O11 Tb1 O10 124.06(15) . .
C3 N1 C7 118.9(6) . .
C3 N1 C2 120.9(5) . .
C7 N1 C2 120.0(6) . .
C13 N2 C18 122.4(7) . .
C13 N2 C16 122.0(7) . .
C18 N2 C16 114.8(7) . .
C21 N3 C25 118.7(6) . .
C21 N3 C20 121.1(6) . .
C25 N3 C20 120.2(6) . .
C31 N4 C34 124.3(7) . .
C31 N4 C36 119.2(7) . .
C34 N4 C36 116.4(6) . .
C39 N5 C43 119.0(7) . .
C39 N5 C38 121.1(7) . .
C43 N5 C38 119.7(8) . .
C49 N6 C54 119.6(7) . .
C49 N6 C52 119.8(7) . .
C54 N6 C52 119.9(7) . .
O15 N7 O14 127.9(19) . .
O15 N7 O13 119.0(18) . .
O14 N7 O13 113.1(15) . .
O17 N8 O16 120.6(9) . .
O17 N8 O18 119.3(9) . .
O16 N8 O18 119.9(10) . .
O19 N9 O19' 149(3) . .
O19 N9 O21 124.7(11) . .
O19' N9 O21 61.6(12) . .
O19 N9 O20 120.5(11) . .
O19' N9 O20 48.6(11) . .
O21 N9 O20 109.3(9) . .
O19 N9 O21' 38.4(12) . .
O19' N9 O21' 124.9(14) . .
O21 N9 O21' 159(2) . .
O20 N9 O21' 82.9(12) . .
O19 N9 O20' 67.0(12) . .
O19' N9 O20' 124.3(13) . .
O21 N9 O20' 63.2(10) . .
O20 N9 O20' 172.3(12) . .
O21' N9 O20' 104.8(11) . .
C1 O1 Tb1 118.4(4) . .
C1 O2 Tb1 172.1(4) 2_766 .
C19 O4 Tb1 137.6(4) . .
C19 O5 Tb1 144.3(4) 2_766 .
C37 O7 Tb1 151.8(4) . .
O2 C1 O1 125.7(6) 2_766 .
O2 C1 C2 115.4(5) 2_766 .
O1 C1 C2 118.9(5) . .
N1 C2 C1 112.1(5) . .
N1 C3 C4 122.1(6) . .
C3 C4 C5 120.3(7) . .
C6 C5 C4 116.1(6) . .
C6 C5 C8 120.3(6) . .
C4 C5 C8 123.6(7) . .
C5 C6 C7 121.3(6) . .
N1 C7 C6 121.3(7) . .
C9 C8 C5 127.1(7) . .
C8 C9 C10 127.5(7) . .
C11 C10 C15 117.0(6) . .
C11 C10 C9 120.1(6) . .
C15 C10 C9 122.9(7) . .
C12 C11 C10 121.7(7) . .
C11 C12 C13 122.3(7) . .
N2 C13 C12 121.2(7) . .
N2 C13 C14 122.7(7) . .
C12 C13 C14 116.1(7) . .
C15 C14 C13 121.5(7) . .
C10 C15 C14 121.4(7) . .
C17 C16 N2 114.0(10) . .
O3 C17 C16 118.9(11) . .
O3 C17 O3' 87.0(9) . .
C16 C17 O3' 92.0(9) . .
O4 C19 O5 127.7(6) . 2_766
O4 C19 C20 118.7(6) . .
O5 C19 C20 113.6(6) 2_766 .
N3 C20 C19 112.5(5) . .
N3 C21 C22 122.0(7) . .
C21 C22 C23 120.3(7) . .
C24 C23 C22 116.2(6) . .
C24 C23 C26 120.5(7) . .
C22 C23 C26 123.3(7) . .
C25 C24 C23 121.5(7) . .
N3 C25 C24 121.3(7) . .
C27 C26 C23 125.9(7) . .
C26 C27 C28 128.4(7) . .
C29 C28 C33 116.2(6) . .
C29 C28 C27 120.4(7) . .
C33 C28 C27 123.3(7) . .
C30 C29 C28 122.5(7) . .
C29 C30 C31 121.9(7) . .
N4 C31 C30 121.2(7) . .
N4 C31 C32 122.8(7) . .
C30 C31 C32 116.0(6) . .
C33 C32 C31 121.2(7) . .
C32 C33 C28 122.0(7) . .
N4 C34 C35 114.1(7) . .
O6 C35 C34 116.5(9) . .
O8 C37 O7 126.4(6) . .
O8 C37 C38 118.0(6) . .
O7 C37 C38 115.5(6) . .
N5 C38 C37 112.8(5) . .
N5 C39 C40 121.3(9) . .
C39 C40 C41 122.1(10) . .
C40 C41 C42 116.1(8) . .
C40 C41 C44' 143.3(13) . .
C42 C41 C44' 100.5(12) . .
C40 C41 C44 106.6(11) . .
C42 C41 C44 137.2(11) . .
C44' C41 C44 36.7(8) . .
C43 C42 C41 120.9(9) . .
N5 C43 C42 120.6(9) . .
C45 C44 C41 113.1(11) . .
C44 C45 C46 115.2(11) . .
C45' C44' C41 118.0(15) . .
C44' C45' C46 117.2(15) . .
C47 C46 C51 116.9(8) . .
C47 C46 C45 137.4(11) . .
C51 C46 C45 105.7(10) . .
C47 C46 C45' 101.8(11) . .
C51 C46 C45' 141.3(12) . .
C45 C46 C45' 35.6(7) . .
C46 C47 C48 122.1(9) . .
C49 C48 C47 120.2(9) . .
C48 C49 N6 120.4(8) . .
C48 C49 C50 117.9(7) . .
N6 C49 C50 121.7(8) . .
C51 C50 C49 119.4(9) . .
C46 C51 C50 123.5(9) . .
N6 C52 C53 114.5(7) . .
O9 C53 C52 110.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.281(4) .
Tb1 O2 2.299(4) .
Tb1 O5 2.320(4) .
Tb1 O4 2.350(4) .
Tb1 O1 2.377(4) .
Tb1 O12 2.416(5) .
Tb1 O11 2.468(4) .
Tb1 O10 2.474(4) .
N1 C3 1.316(8) .
N1 C7 1.334(8) .
N1 C2 1.463(7) .
N2 C13 1.350(8) .
N2 C18 1.408(9) .
N2 C16 1.493(12) .
N3 C21 1.327(8) .
N3 C25 1.335(8) .
N3 C20 1.466(7) .
N4 C31 1.355(8) .
N4 C34 1.428(9) .
N4 C36 1.455(9) .
N5 C39 1.322(10) .
N5 C43 1.337(9) .
N5 C38 1.445(8) .
N6 C49 1.391(9) .
N6 C54 1.418(9) .
N6 C52 1.463(9) .
N7 O15 1.126(11) .
N7 O14 1.179(12) .
N7 O13 1.264(15) .
N8 O17 1.198(8) .
N8 O16 1.199(8) .
N8 O18 1.209(8) .
N9 O19 1.219(8) .
N9 O19' 1.234(9) .
N9 O21 1.251(8) .
N9 O20 1.272(8) .
N9 O21' 1.280(9) .
N9 O20' 1.282(9) .
O1 C1 1.249(7) .
O2 C1 1.236(6) 2_766
O3 C17 1.384(10) .
O3' C17 1.610(15) .
O4 C19 1.243(7) .
O5 C19 1.252(7) 2_766
O6 C35 1.349(10) .
O7 C37 1.251(7) .
O8 C37 1.219(7) .
O9 C53 1.428(11) .
C1 O2 1.236(6) 2_766
C1 C2 1.501(8) .
C3 C4 1.363(8) .
C4 C5 1.392(9) .
C5 C6 1.362(9) .
C5 C8 1.450(8) .
C6 C7 1.366(8) .
C8 C9 1.317(8) .
C9 C10 1.447(8) .
C10 C11 1.369(9) .
C10 C15 1.379(9) .
C11 C12 1.366(8) .
C12 C13 1.381(9) .
C13 C14 1.385(9) .
C14 C15 1.379(8) .
C16 C17 1.396(12) .
C19 O5 1.252(7) 2_766
C19 C20 1.523(8) .
C21 C22 1.359(8) .
C22 C23 1.379(9) .
C23 C24 1.374(9) .
C23 C26 1.457(9) .
C24 C25 1.347(9) .
C26 C27 1.290(8) .
C27 C28 1.450(9) .
C28 C29 1.375(9) .
C28 C33 1.393(9) .
C29 C30 1.373(9) .
C30 C31 1.383(9) .
C31 C32 1.410(9) .
C32 C33 1.374(9) .
C34 C35 1.493(11) .
C37 C38 1.520(9) .
C39 C40 1.343(11) .
C40 C41 1.351(13) .
C41 C42 1.373(13) .
C41 C44' 1.510(10) .
C41 C44 1.513(9) .
C42 C43 1.363(10) .
C44 C45 1.346(18) .
C45 C46 1.515(9) .
C44' C45' 1.26(3) .
C45' C46 1.519(10) .
C46 C47 1.358(12) .
C46 C51 1.363(12) .
C47 C48 1.393(11) .
C48 C49 1.382(10) .
C49 C50 1.396(10) .
C50 C51 1.373(10) .
C52 C53 1.492(12) .
