#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511797.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_4511797
loop_
_publ_author_name
'Bag, Prasenjit'
'Chakraborty, Amit'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Butcher, Raymond J.'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes
 [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III),
 Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2--):
 Synthesis, Structure, Magnetic and Luminescent Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4583
_journal_paper_doi               10.1021/cg500677t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'C122 H140 K4 N18 O38 Tb4, 4(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C126 H176 K4 N18 O52 Tb4'
_chemical_formula_weight         3566.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.484(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.797(3)
_cell_length_b                   29.291(6)
_cell_length_c                   16.648(4)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.51
_cell_volume                     7306(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38775
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0915P)²+20.9338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                9882
_reflns_number_total             13501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500677t_si_001.cif
_cod_data_source_block           Tb4K4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511795--4511798.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H2WB H 0.291(3) 0.1424(19) 0.2907(8) 0.037 Uiso 1 1 d D
Tb2 Tb 0.38325(2) 0.119649(12) 0.45567(2) 0.025 Uani 1 1 d D
Tb1 Tb 0.07952(2) 0.129319(12) 0.16722(2) 0.025 Uani 1 1 d D
K1 K 0.28500(12) 0.12695(6) 0.09772(12) 0.032 Uani 1 1 d .
K2 K 0.19412(15) 0.05868(6) 0.50268(14) 0.047 Uani 1 1 d .
O12 O 0.3353(3) 0.12619(16) 0.3016(3) 0.025 Uani 1 1 d D
O31A O 0.2003(3) 0.17807(16) 0.1972(3) 0.027 Uani 1 1 d .
O11A O 0.1043(4) 0.12237(17) 0.0409(3) 0.032 Uani 1 1 d .
O22A O 0.3529(3) 0.04856(17) 0.1909(3) 0.030 Uani 1 1 d .
O11 O 0.1275(3) 0.10537(17) 0.3138(3) 0.026 Uani 1 1 d D
O31B O 0.2960(3) 0.05659(16) 0.3997(3) 0.030 Uani 1 1 d .
O32A O 0.3420(3) 0.21049(18) 0.1629(3) 0.033 Uani 1 1 d .
O21A O 0.1928(3) 0.07494(16) 0.1869(3) 0.026 Uani 1 1 d .
O12A O 0.1940(4) 0.0874(2) -0.0536(4) 0.045 Uani 1 1 d .
O21B O 0.2453(3) 0.14445(16) 0.4536(3) 0.028 Uani 1 1 d .
O32B O 0.1488(3) 0.00783(17) 0.3533(4) 0.039 Uani 1 1 d .
O22B O 0.1137(4) 0.13583(17) 0.5189(4) 0.036 Uani 1 1 d .
O11B O 0.3729(4) 0.0816(2) 0.5712(3) 0.040 Uani 1 1 d .
N1A N -0.0738(4) 0.1267(2) 0.2023(4) 0.034 Uani 1 1 d .
N22A N 0.0051(4) 0.0523(2) 0.1371(4) 0.035 Uani 1 1 d .
N12A N -0.0502(4) 0.1621(2) 0.0517(4) 0.035 Uani 1 1 d .
N1B N 0.5266(4) 0.1542(2) 0.4292(4) 0.028 Uani 1 1 d .
N22B N 0.3719(4) 0.2057(2) 0.4185(4) 0.028 Uani 1 1 d .
N32B N 0.4852(4) 0.0590(2) 0.4290(4) 0.029 Uani 1 1 d .
C23B C 0.3098(6) 0.2346(3) 0.4218(5) 0.035 Uani 1 1 d .
H23B H 0.3143 0.2639 0.4020 0.042 Uiso 1 1 calc R
N33B N 0.4886(4) 0.1556(2) 0.5884(4) 0.035 Uani 1 1 d .
C19A C 0.0659(5) 0.1231(2) -0.0408(5) 0.029 Uani 1 1 d .
C38B C 0.2256(5) -0.0135(3) 0.3494(5) 0.031 Uani 1 1 d .
N32A N 0.0485(4) 0.1995(2) 0.2497(4) 0.030 Uani 1 1 d .
C28B C 0.1363(5) 0.1795(3) 0.5019(5) 0.030 Uani 1 1 d .
C29A C 0.1991(5) 0.0348(2) 0.1548(5) 0.026 Uani 1 1 d .
C39B C 0.3033(5) 0.0143(2) 0.3773(5) 0.027 Uani 1 1 d .
O12B O 0.3042(5) 0.0188(3) 0.6458(5) 0.068 Uani 1 1 d .
C103 C 0.4203(5) 0.2282(3) 0.1472(6) 0.040 Uani 1 1 d .
H10A H 0.4532 0.2035 0.1334 0.059 Uiso 1 1 calc R
H10B H 0.4572 0.2436 0.1969 0.059 Uiso 1 1 calc R
H10C H 0.4028 0.2493 0.1007 0.059 Uiso 1 1 calc R
C24B C 0.2350(5) 0.2264(2) 0.4526(5) 0.026 Uani 1 1 d .
C25B C 0.1893(5) 0.2649(2) 0.4674(5) 0.033 Uani 1 1 d .
H25B H 0.2069 0.2937 0.4552 0.039 Uiso 1 1 calc R
C31B C 0.5743(13) 0.1188(5) 0.3956(12) 0.123 Uani 1 1 d .
H31A H 0.6345 0.1291 0.4022 0.147 Uiso 1 1 calc R
H31B H 0.5436 0.1141 0.3358 0.147 Uiso 1 1 calc R
C28A C 0.2846(5) 0.0181(2) 0.1567(5) 0.030 Uani 1 1 d .
C21A C -0.0972(6) 0.0779(3) 0.2104(6) 0.040 Uani 1 1 d .
H21A H -0.1580 0.0758 0.2115 0.048 Uiso 1 1 calc R
H21B H -0.0579 0.0654 0.2629 0.048 Uiso 1 1 calc R
C11A C -0.1486(5) 0.1496(3) 0.1374(6) 0.043 Uani 1 1 d .
H11A H -0.1855 0.1653 0.1654 0.052 Uiso 1 1 calc R
H11B H -0.1852 0.1266 0.1004 0.052 Uiso 1 1 calc R
C22A C -0.0877(6) 0.0511(3) 0.1363(6) 0.043 Uani 1 1 d .
H22A H -0.1059 0.0197 0.1398 0.051 Uiso 1 1 calc R
H22B H -0.1261 0.0640 0.0838 0.051 Uiso 1 1 calc R
C39A C 0.2150(5) 0.2224(2) 0.2048(5) 0.029 Uani 1 1 d .
C26B C 0.1213(5) 0.2614(3) 0.4984(5) 0.035 Uani 1 1 d .
H26B H 0.0925 0.2877 0.5077 0.042 Uiso 1 1 calc R
C105 C 0.0405(7) 0.1313(3) 0.5532(9) 0.065 Uani 1 1 d .
H10D H 0.0337 0.0997 0.5657 0.097 Uiso 1 1 calc R
H10E H -0.0135 0.1420 0.5124 0.097 Uiso 1 1 calc R
H10F H 0.0529 0.1490 0.6041 0.097 Uiso 1 1 calc R
C22B C 0.4408(6) 0.2270(3) 0.3873(5) 0.036 Uani 1 1 d .
H22C H 0.4785 0.2468 0.4308 0.043 Uiso 1 1 calc R
H22D H 0.4121 0.2455 0.3378 0.043 Uiso 1 1 calc R
C34A C 0.1613(5) 0.2528(2) 0.2340(5) 0.028 Uani 1 1 d .
C14A C -0.0187(5) 0.1425(3) -0.0797(5) 0.031 Uani 1 1 d .
C37B C 0.2271(5) -0.0574(3) 0.3207(5) 0.032 Uani 1 1 d .
H37B H 0.1748 -0.0745 0.3032 0.039 Uiso 1 1 calc R
C38A C 0.2892(5) 0.2418(3) 0.1855(5) 0.031 Uani 1 1 d .
C15A C -0.0550(6) 0.1438(3) -0.1681(6) 0.043 Uani 1 1 d .
H15A H -0.1108 0.1570 -0.1926 0.051 Uiso 1 1 calc R
C21B C 0.4976(5) 0.1905(3) 0.3645(5) 0.034 Uani 1 1 d .
H21C H 0.4637 0.1768 0.3109 0.041 Uiso 1 1 calc R
H21D H 0.5500 0.2048 0.3569 0.041 Uiso 1 1 calc R
C18A C 0.1116(6) 0.1052(3) -0.0954(6) 0.036 Uani 1 1 d .
C33A C 0.0866(5) 0.2388(3) 0.2589(5) 0.033 Uani 1 1 d .
H33A H 0.0624 0.2609 0.2851 0.040 Uiso 1 1 calc R
C35A C 0.1834(6) 0.3003(3) 0.2435(6) 0.043 Uani 1 1 d .
H35A H 0.1493 0.3198 0.2649 0.052 Uiso 1 1 calc R
C12A C -0.1170(5) 0.1837(3) 0.0842(5) 0.038 Uani 1 1 d .
H12A H -0.1674 0.1940 0.0373 0.046 Uiso 1 1 calc R
H12B H -0.0910 0.2100 0.1184 0.046 Uiso 1 1 calc R
C18B C 0.3948(6) 0.0829(3) 0.6542(6) 0.047 Uani 1 1 d .
C33B C 0.4680(5) 0.0177(3) 0.4019(5) 0.031 Uani 1 1 d .
H33B H 0.5162 0.0008 0.3978 0.037 Uiso 1 1 calc R
C35B C 0.3835(5) -0.0510(3) 0.3458(5) 0.034 Uani 1 1 d .
H35B H 0.4372 -0.0635 0.3443 0.041 Uiso 1 1 calc R
C24A C 0.1262(6) 0.0054(3) 0.1193(5) 0.031 Uani 1 1 d .
C11B C 0.5911(5) 0.1733(3) 0.5090(5) 0.036 Uani 1 1 d .
H11C H 0.6243 0.1980 0.4942 0.044 Uiso 1 1 calc R
H11D H 0.6334 0.1497 0.5363 0.044 Uiso 1 1 calc R
C16A C -0.0109(6) 0.1265(3) -0.2182(6) 0.042 Uani 1 1 d .
H16A H -0.0364 0.1277 -0.2768 0.050 Uiso 1 1 calc R
C12B C 0.5474(6) 0.1910(3) 0.5714(5) 0.038 Uani 1 1 d .
H12C H 0.5929 0.1994 0.6238 0.046 Uiso 1 1 calc R
H12D H 0.5127 0.2181 0.5485 0.046 Uiso 1 1 calc R
O3N O 0.5065(9) 0.1585(5) -0.0043(9) 0.161 Uani 1 1 d .
C23A C 0.0366(6) 0.0151(3) 0.1176(5) 0.035 Uani 1 1 d .
H23A H -0.0039 -0.0087 0.1001 0.042 Uiso 1 1 calc R
C13A C -0.0719(5) 0.1614(3) -0.0300(5) 0.035 Uani 1 1 d .
H13A H -0.1267 0.1742 -0.0601 0.043 Uiso 1 1 calc R
C102 C 0.4411(5) 0.0335(3) 0.1939(6) 0.040 Uani 1 1 d .
H10G H 0.4412 0.0262 0.1378 0.060 Uiso 1 1 calc R
H10H H 0.4571 0.0069 0.2291 0.060 Uiso 1 1 calc R
H10I H 0.4834 0.0574 0.2169 0.060 Uiso 1 1 calc R
C106 C 0.0683(6) -0.0192(3) 0.3328(8) 0.059 Uani 1 1 d .
H10J H 0.0775 -0.0447 0.3707 0.088 Uiso 1 1 calc R
H10K H 0.0538 -0.0301 0.2756 0.088 Uiso 1 1 calc R
H10L H 0.0202 -0.0008 0.3383 0.088 Uiso 1 1 calc R
C32B C 0.5776(8) 0.0742(4) 0.4434(8) 0.075 Uani 1 1 d .
H32A H 0.6102 0.0513 0.4230 0.091 Uiso 1 1 calc R
H32B H 0.6075 0.0788 0.5034 0.091 Uiso 1 1 calc R
C34B C 0.3833(5) -0.0055(2) 0.3774(5) 0.029 Uani 1 1 d .
C14B C 0.4555(6) 0.1152(3) 0.7040(6) 0.044 Uani 1 1 d .
C31A C -0.0585(6) 0.1487(3) 0.2865(5) 0.038 Uani 1 1 d .
H31C H -0.0141 0.1316 0.3297 0.046 Uiso 1 1 calc R
H31D H -0.1135 0.1487 0.3006 0.046 Uiso 1 1 calc R
C29B C 0.2078(5) 0.1825(2) 0.4692(5) 0.027 Uani 1 1 d .
C36A C 0.2535(7) 0.3177(3) 0.2218(6) 0.048 Uani 1 1 d .
H36A H 0.2662 0.3488 0.2266 0.058 Uiso 1 1 calc R
C27B C 0.0931(6) 0.2188(3) 0.5171(5) 0.036 Uani 1 1 d .
H27B H 0.0462 0.2165 0.5393 0.043 Uiso 1 1 calc R
C101 C 0.2458(6) 0.0710(3) -0.1040(6) 0.050 Uani 1 1 d .
H10M H 0.2527 0.0948 -0.1410 0.075 Uiso 1 1 calc R
H10N H 0.2160 0.0454 -0.1372 0.075 Uiso 1 1 calc R
H10O H 0.3034 0.0616 -0.0678 0.075 Uiso 1 1 calc R
C32A C -0.0265(5) 0.1978(3) 0.2842(5) 0.037 Uani 1 1 d .
H32C H -0.0753 0.2163 0.2494 0.045 Uiso 1 1 calc R
H32D H -0.0077 0.2104 0.3410 0.045 Uiso 1 1 calc R
C37A C 0.3059(6) 0.2874(3) 0.1922(5) 0.039 Uani 1 1 d .
H37A H 0.3534 0.2989 0.1767 0.047 Uiso 1 1 calc R
C17B C 0.3615(8) 0.0496(4) 0.6979(7) 0.064 Uani 1 1 d .
O1N O 0.3664(7) 0.1599(3) -0.0240(7) 0.108 Uani 1 1 d .
C36B C 0.3082(5) -0.0765(3) 0.3179(5) 0.036 Uani 1 1 d .
H36B H 0.3098 -0.1059 0.2974 0.043 Uiso 1 1 calc R
C13B C 0.4986(6) 0.1483(3) 0.6670(5) 0.042 Uani 1 1 d .
H13B H 0.5395 0.1671 0.7052 0.051 Uiso 1 1 calc R
C26A C 0.2220(6) -0.0530(3) 0.0933(6) 0.044 Uani 1 1 d .
H26A H 0.2290 -0.0818 0.0727 0.053 Uiso 1 1 calc R
C25A C 0.1402(6) -0.0388(3) 0.0902(6) 0.042 Uani 1 1 d .
H25A H 0.0918 -0.0582 0.0686 0.050 Uiso 1 1 calc R
C17A C 0.0727(6) 0.1068(3) -0.1828(6) 0.045 Uani 1 1 d .
H17A H 0.1026 0.0945 -0.2177 0.054 Uiso 1 1 calc R
C27A C 0.2976(6) -0.0250(3) 0.1275(5) 0.042 Uani 1 1 d .
H27A H 0.3544 -0.0351 0.1304 0.051 Uiso 1 1 calc R
O2OX O -0.0149(9) 0.0509(5) 0.4367(9) 0.149 Uani 1 1 d .
C104 C 0.2693(9) -0.0179(5) 0.6845(9) 0.098 Uani 1 1 d .
H10P H 0.2347 -0.0054 0.7174 0.147 Uiso 1 1 calc R
H10Q H 0.3179 -0.0354 0.7207 0.147 Uiso 1 1 calc R
H10R H 0.2321 -0.0374 0.6412 0.147 Uiso 1 1 calc R
C097 C 0.4783(7) 0.1124(4) 0.7938(6) 0.062 Uani 1 1 d .
H097 H 0.5177 0.1337 0.8269 0.074 Uiso 1 1 calc R
C15B C 0.4449(7) 0.0800(4) 0.8324(7) 0.064 Uani 1 1 d .
H15B H 0.4611 0.0793 0.8912 0.077 Uiso 1 1 calc R
C16B C 0.3872(8) 0.0480(4) 0.7851(7) 0.064 Uani 1 1 d .
H16B H 0.3652 0.0251 0.8119 0.077 Uiso 1 1 calc R
O2N O 0.4429(5) 0.1127(3) 0.0612(5) 0.073 Uani 1 1 d .
O1S O 0.6113(8) 0.0730(4) 0.1250(7) 0.118 Uani 1 1 d .
H1S H 0.5983 0.1001 0.1184 0.177 Uiso 1 1 calc R
O5W O 0.2999(9) 0.8670(3) 0.7431(9) 0.170 Uani 1 1 d G
H5WA H 0.3215 0.8403 0.7459 0.255 Uiso 1 1 d G
H5WB H 0.2837 0.8762 0.6921 0.255 Uiso 1 1 d G
O1W O 0.6508(6) 0.2126(3) 0.0318(9) 0.201 Uani 1 1 d G
H1W1 H 0.6178 0.1944 -0.0046 0.302 Uiso 1 1 d G
H2W1 H 0.6947 0.1980 0.0647 0.302 Uiso 1 1 d G
O2W O 0.7804(6) 0.2696(4) 0.1445(8) 0.203 Uani 1 1 d G
H3W1 H 0.7713 0.2975 0.1530 0.305 Uiso 1 1 d G
H4W1 H 0.7504 0.2623 0.0941 0.305 Uiso 1 1 d G
C1S C 0.6411(9) 0.0576(5) 0.0572(9) 0.095 Uani 1 1 d .
H1SA H 0.6418 0.0827 0.0205 0.142 Uiso 1 1 calc R
H1SB H 0.6014 0.0343 0.0258 0.142 Uiso 1 1 calc R
H1SC H 0.7002 0.0452 0.0799 0.142 Uiso 1 1 calc R
N1N N 0.4408(7) 0.1423(4) 0.0125(8) 0.086 Uani 1 1 d .
O4W O 0.8205(15) 0.1074(6) 0.4237(15) 0.206 Uani 1 1 d GU
H4WA H 0.7785 0.1030 0.3776 0.309 Uiso 1 1 d G
H4WB H 0.8308 0.0829 0.4523 0.309 Uiso 1 1 d G
C1OX C 0.0266(10) -0.0088(4) 0.5243(9) 0.093 Uani 1 1 d .
O3W O 0.8286(16) 0.1859(12) 0.513(2) 0.294 Uani 1 1 d GU
H3WA H 0.8619 0.2050 0.5474 0.441 Uiso 1 1 d G
H3WB H 0.8605 0.1649 0.5023 0.441 Uiso 1 1 d G
O1OX O 0.0783(7) 0.0082(4) 0.5445(9) 0.126 Uani 1 1 d .
O6W O 0.7260(8) 0.1940(4) 0.7976(8) 0.123 Uani 1 1 d U
H6W H 0.7318 0.2184 0.7759 0.184 Uiso 1 1 calc R
C2S C 0.6813(8) 0.2002(4) 0.8494(8) 0.075 Uani 1 1 d U
H2SA H 0.6211 0.2086 0.8183 0.113 Uiso 1 1 calc R
H2SB H 0.7085 0.2241 0.8885 0.113 Uiso 1 1 calc R
H2SC H 0.6809 0.1725 0.8801 0.113 Uiso 1 1 calc R
H1WB H 0.163(3) 0.1246(9) 0.3395(8) 0.017 Uiso 1 1 d D
H2WA H 0.316(4) 0.1007(7) 0.2853(7) 0.085 Uiso 1 1 d D
H1WA H 0.157(3) 0.0823(9) 0.3154(10) 0.012 Uiso 1 1 d 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'
K K 0.2009 0.2494 '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
O11B Tb2 O21B 81.08(19) . .
O11B Tb2 O31B 75.9(2) . .
O21B Tb2 O31B 78.74(17) . .
O11B Tb2 O12 147.79(19) . .
O21B Tb2 O12 88.97(17) . .
O31B Tb2 O12 72.12(17) . .
O11B Tb2 N32B 91.5(2) . .
O21B Tb2 N32B 151.31(18) . .
O31B Tb2 N32B 72.57(18) . .
O12 Tb2 N32B 82.72(19) . .
O11B Tb2 N33B 70.7(2) . .
O21B Tb2 N33B 103.90(19) . .
O31B Tb2 N33B 145.5(2) . .
O12 Tb2 N33B 141.48(19) . .
N32B Tb2 N33B 99.6(2) . .
O11B Tb2 N22B 131.4(2) . .
O21B Tb2 N22B 72.17(19) . .
O31B Tb2 N22B 133.90(18) . .
O12 Tb2 N22B 72.38(18) . .
N32B Tb2 N22B 129.9(2) . .
N33B Tb2 N22B 77.3(2) . .
O11B Tb2 N1B 128.6(2) . .
O21B Tb2 N1B 137.61(19) . .
O31B Tb2 N1B 132.12(18) . .
O12 Tb2 N1B 77.96(18) . .
N32B Tb2 N1B 67.20(19) . .
N33B Tb2 N1B 68.0(2) . .
N22B Tb2 N1B 65.4(2) . .
O11B Tb2 K2 46.99(15) . .
O21B Tb2 K2 48.67(13) . .
O31B Tb2 K2 45.26(13) . .
O12 Tb2 K2 104.64(12) . .
N32B Tb2 K2 107.15(14) . .
N33B Tb2 K2 111.12(16) . .
N22B Tb2 K2 120.79(14) . .
N1B Tb2 K2 173.65(14) . .
O11A Tb1 O31A 83.25(19) . .
O11A Tb1 O21A 73.71(18) . .
O31A Tb1 O21A 81.25(17) . .
O11A Tb1 O11 144.99(18) . .
O31A Tb1 O11 89.31(17) . .
O21A Tb1 O11 71.34(17) . .
O11A Tb1 N12A 70.3(2) . .
O31A Tb1 N12A 110.3(2) . .
O21A Tb1 N12A 140.3(2) . .
O11 Tb1 N12A 143.27(19) . .
O11A Tb1 N22A 86.7(2) . .
O31A Tb1 N22A 154.0(2) . .
O21A Tb1 N22A 72.93(19) . .
O11 Tb1 N22A 85.32(19) . .
N12A Tb1 N22A 88.5(2) . .
O11A Tb1 N32A 132.59(19) . .
O31A Tb1 N32A 71.20(18) . .
O21A Tb1 N32A 136.64(18) . .
O11 Tb1 N32A 75.42(18) . .
N12A Tb1 N32A 81.8(2) . .
N22A Tb1 N32A 131.2(2) . .
O11A Tb1 N1A 129.5(2) . .
O31A Tb1 N1A 135.76(19) . .
O21A Tb1 N1A 131.10(19) . .
O11 Tb1 N1A 77.68(18) . .
N12A Tb1 N1A 66.5(2) . .
N22A Tb1 N1A 67.6(2) . .
N32A Tb1 N1A 64.6(2) . .
O11A Tb1 K1 45.27(14) . .
O31A Tb1 K1 49.14(13) . .
O21A Tb1 K1 48.46(12) . .
O11 Tb1 K1 106.20(12) . .
N12A Tb1 K1 110.10(16) . .
N22A Tb1 K1 108.34(16) . .
N32A Tb1 K1 119.97(14) . .
N1A Tb1 K1 174.40(15) . .
O11A K1 O32A 111.30(16) . .
O11A K1 O12A 57.94(17) . .
O32A K1 O12A 139.68(18) . .
O11A K1 O2N 146.6(2) . .
O32A K1 O2N 90.9(2) . .
O12A K1 O2N 88.9(2) . .
O11A K1 O22A 109.26(16) . .
O32A K1 O22A 120.01(17) . .
O12A K1 O22A 99.27(17) . .
O2N K1 O22A 77.56(19) . .
O11A K1 O21A 59.76(15) . .
O32A K1 O21A 115.86(16) . .
O12A K1 O21A 92.74(17) . .
O2N K1 O21A 132.87(19) . .
O22A K1 O21A 55.68(15) . .
O11A K1 O31A 66.01(15) . .
O32A K1 O31A 56.83(15) . .
O12A K1 O31A 123.37(17) . .
O2N K1 O31A 145.3(2) . .
O22A K1 O31A 106.08(16) . .
O21A K1 O31A 64.22(15) . .
O11A K1 O1N 115.2(3) . .
O32A K1 O1N 79.3(2) . .
O12A K1 O1N 73.5(3) . .
O2N K1 O1N 42.8(2) . .
O22A K1 O1N 119.1(2) . .
O21A K1 O1N 164.8(2) . .
O31A K1 O1N 128.7(2) . .
O11A K1 O12 104.29(15) . .
O32A K1 O12 69.27(15) . .
O12A K1 O12 148.02(16) . .
O2N K1 O12 106.9(2) . .
O22A K1 O12 59.13(14) . .
O21A K1 O12 56.05(14) . .
O31A K1 O12 53.11(14) . .
O1N K1 O12 136.3(3) . .
O11A K1 Tb1 36.42(11) . .
O32A K1 Tb1 93.97(12) . .
O12A K1 Tb1 92.19(13) . .
O2N K1 Tb1 171.05(16) . .
O22A K1 Tb1 93.50(12) . .
O21A K1 Tb1 38.21(10) . .
O31A K1 Tb1 37.58(10) . .
O1N K1 Tb1 145.7(2) . .
O12 K1 Tb1 68.11(9) . .
O1OX K2 O22B 93.2(3) . .
O1OX K2 O31B 140.0(3) . .
O22B K2 O31B 119.09(17) . .
O1OX K2 O12B 80.3(3) . .
O22B K2 O12B 118.0(2) . .
O31B K2 O12B 101.63(19) . .
O1OX K2 O11B 137.4(3) . .
O22B K2 O11B 102.12(18) . .
O31B K2 O11B 62.07(17) . .
O12B K2 O11B 57.3(2) . .
O1OX K2 O32B 86.1(3) . .
O22B K2 O32B 123.42(19) . .
O31B K2 O32B 57.18(16) . .
O12B K2 O32B 117.6(2) . .
O11B K2 O32B 115.85(17) . .
O1OX K2 O21B 149.9(3) . .
O22B K2 O21B 57.56(16) . .
O31B K2 O21B 63.59(15) . .
O12B K2 O21B 118.0(2) . .
O11B K2 O21B 63.74(16) . .
O32B K2 O21B 103.40(16) . .
O1OX K2 O2OX 45.9(4) . .
O22B K2 O2OX 67.2(3) . .
O31B K2 O2OX 123.3(3) . .
O12B K2 O2OX 125.7(3) . .
O11B K2 O2OX 169.3(3) . .
O32B K2 O2OX 72.9(3) . .
O21B K2 O2OX 109.1(3) . .
O1OX K2 O11 116.9(3) . .
O22B K2 O11 73.95(17) . .
O31B K2 O11 58.37(14) . .
O12B K2 O11 159.66(18) . .
O11B K2 O11 105.58(15) . .
O32B K2 O11 56.96(15) . .
O21B K2 O11 52.35(14) . .
O2OX K2 O11 73.3(3) . .
O1OX K2 C1OX 8.9(4) . .
O22B K2 C1OX 94.1(3) . .
O31B K2 C1OX 133.8(3) . .
O12B K2 C1OX 87.8(2) . .
O11B K2 C1OX 145.1(2) . .
O32B K2 C1OX 78.3(3) . .
O21B K2 C1OX 147.6(2) . .
O2OX K2 C1OX 39.7(3) . .
O11 K2 C1OX 108.6(2) . .
O1OX K2 C38B 97.3(3) . .
O22B K2 C38B 141.3(2) . .
O31B K2 C38B 42.73(17) . .
O12B K2 C38B 100.5(2) . .
O11B K2 C38B 94.90(18) . .
O32B K2 C38B 22.36(16) . .
O21B K2 C38B 101.96(17) . .
O2OX K2 C38B 94.5(3) . .
O11 K2 C38B 68.05(16) . .
C1OX K2 C38B 91.2(3) . .
O1OX K2 Tb2 172.5(3) . .
O22B K2 Tb2 93.10(12) . .
O31B K2 Tb2 37.56(11) . .
O12B K2 Tb2 93.23(17) . .
O11B K2 Tb2 36.82(11) . .
O32B K2 Tb2 93.68(12) . .
O21B K2 Tb2 37.22(10) . .
O2OX K2 Tb2 140.9(3) . .
O11 K2 Tb2 68.79(9) . .
C1OX K2 Tb2 171.3(3) . .
C38B K2 Tb2 80.10(13) . .
O1OX K2 H1WA 118.5(10) . .
O22B K2 H1WA 88.2(3) . .
O31B K2 H1WA 47.0(7) . .
O12B K2 H1WA 148.0(5) . .
O11B K2 H1WA 101.7(9) . .
O32B K2 H1WA 45.7(6) . .
O21B K2 H1WA 59.1(8) . .
O2OX K2 H1WA 79.7(9) . .
O11 K2 H1WA 14.3(2) . .
C1OX K2 H1WA 109.6(10) . .
C38B K2 H1WA 54.2(3) . .
Tb2 K2 H1WA 65.7(9) . .
Tb2 O12 K1 174.5(2) . .
Tb2 O12 H2WB 103.7(10) . .
K1 O12 H2WB 81.7(10) . .
Tb2 O12 H2WA 103.6(10) . .
K1 O12 H2WA 73.6(12) . .
H2WB O12 H2WA 104.7(17) . .
C39A O31A Tb1 137.7(5) . .
C39A O31A K1 118.0(5) . .
Tb1 O31A K1 93.28(16) . .
C19A O11A Tb1 143.9(5) . .
C19A O11A K1 117.0(5) . .
Tb1 O11A K1 98.30(19) . .
C28A O22A C102 115.9(6) . .
C28A O22A K1 101.0(4) . .
C102 O22A K1 117.8(5) . .
Tb1 O11 K2 172.1(2) . .
Tb1 O11 H1WB 105.8(10) . .
K2 O11 H1WB 80.1(11) . .
Tb1 O11 H1WA 105.3(10) . .
K2 O11 H1WA 67.6(11) . .
H1WB O11 H1WA 104.8(17) . .
C39B O31B Tb2 140.8(5) . .
C39B O31B K2 109.1(4) . .
Tb2 O31B K2 97.19(18) . .
C38A O32A C103 116.2(6) . .
C38A O32A K1 124.1(4) . .
C103 O32A K1 116.6(5) . .
C29A O21A Tb1 135.1(5) . .
C29A O21A K1 98.7(4) . .
Tb1 O21A K1 93.33(16) . .
C18A O12A C101 117.4(7) . .
C18A O12A K1 116.4(5) . .
C101 O12A K1 116.9(5) . .
C29B O21B Tb2 138.3(5) . .
C29B O21B K2 120.1(4) . .
Tb2 O21B K2 94.11(17) . .
C38B O32B C106 117.4(6) . .
C38B O32B K2 107.6(5) . .
C106 O32B K2 117.5(6) . .
C28B O22B C105 117.1(6) . .
C28B O22B K2 127.3(4) . .
C105 O22B K2 115.5(5) . .
C18B O11B Tb2 144.1(6) . .
C18B O11B K2 109.5(5) . .
Tb2 O11B K2 96.19(19) . .
C11A N1A C31A 110.1(7) . .
C11A N1A C21A 109.6(7) . .
C31A N1A C21A 107.5(6) . .
C11A N1A Tb1 113.4(5) . .
C31A N1A Tb1 107.8(5) . .
C21A N1A Tb1 108.3(5) . .
C23A N22A C22A 116.5(7) . .
C23A N22A Tb1 128.1(5) . .
C22A N22A Tb1 115.3(5) . .
C13A N12A C12A 114.4(7) . .
C13A N12A Tb1 132.7(6) . .
C12A N12A Tb1 112.8(5) . .
C21B N1B C31B 107.7(9) . .
C21B N1B C11B 110.1(6) . .
C31B N1B C11B 107.9(9) . .
C21B N1B Tb2 108.3(4) . .
C31B N1B Tb2 110.9(8) . .
C11B N1B Tb2 111.8(4) . .
C23B N22B C22B 112.5(6) . .
C23B N22B Tb2 128.0(5) . .
C22B N22B Tb2 119.4(5) . .
C33B N32B C32B 115.4(7) . .
C33B N32B Tb2 130.1(5) . .
C32B N32B Tb2 114.4(6) . .
N22B C23B C24B 127.7(7) . .
N22B C23B H23B 116.2 . .
C24B C23B H23B 116.2 . .
C13B N33B C12B 115.5(7) . .
C13B N33B Tb2 130.7(6) . .
C12B N33B Tb2 113.8(5) . .
O11A C19A C14A 123.2(7) . .
O11A C19A C18A 119.8(7) . .
C14A C19A C18A 117.0(7) . .
C37B C38B O32B 123.4(7) . .
C37B C38B C39B 122.7(7) . .
O32B C38B C39B 113.9(7) . .
C37B C38B K2 148.0(5) . .
O32B C38B K2 50.1(4) . .
C39B C38B K2 73.8(4) . .
C33A N32A C32A 112.9(7) . .
C33A N32A Tb1 127.6(5) . .
C32A N32A Tb1 119.2(5) . .
O22B C28B C27B 123.5(7) . .
O22B C28B C29B 115.4(6) . .
C27B C28B C29B 121.1(7) . .
O21A C29A C24A 124.3(7) . .
O21A C29A C28A 119.5(7) . .
C24A C29A C28A 116.2(7) . .
O31B C39B C34B 123.8(7) . .
O31B C39B C38B 119.3(7) . .
C34B C39B C38B 116.9(7) . .
C17B O12B C104 118.2(9) . .
C17B O12B K2 112.4(5) . .
C104 O12B K2 118.6(7) . .
O32A C103 H10A 109.5 . .
O32A C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
O32A C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
C25B C24B C29B 119.6(7) . .
C25B C24B C23B 116.8(7) . .
C29B C24B C23B 123.6(7) . .
C26B C25B C24B 121.8(7) . .
C26B C25B H25B 119.1 . .
C24B C25B H25B 119.1 . .
N1B C31B C32B 109.9(13) . .
N1B C31B H31A 109.7 . .
C32B C31B H31A 109.7 . .
N1B C31B H31B 109.7 . .
C32B C31B H31B 109.7 . .
H31A C31B H31B 108.2 . .
O22A C28A C27A 123.3(7) . .
O22A C28A C29A 113.6(6) . .
C27A C28A C29A 123.1(8) . .
N1A C21A C22A 109.5(7) . .
N1A C21A H21A 109.8 . .
C22A C21A H21A 109.8 . .
N1A C21A H21B 109.8 . .
C22A C21A H21B 109.8 . .
H21A C21A H21B 108.2 . .
N1A C11A C12A 112.8(7) . .
N1A C11A H11A 109.0 . .
C12A C11A H11A 109.0 . .
N1A C11A H11B 109.0 . .
C12A C11A H11B 109.0 . .
H11A C11A H11B 107.8 . .
N22A C22A C21A 109.8(7) . .
N22A C22A H22A 109.7 . .
C21A C22A H22A 109.7 . .
N22A C22A H22B 109.7 . .
C21A C22A H22B 109.7 . .
H22A C22A H22B 108.2 . .
O31A C39A C34A 123.0(7) . .
O31A C39A C38A 120.2(7) . .
C34A C39A C38A 116.9(7) . .
C25B C26B C27B 120.5(7) . .
C25B C26B H26B 119.7 . .
C27B C26B H26B 119.7 . .
O22B C105 H10D 109.5 . .
O22B C105 H10E 109.5 . .
H10D C105 H10E 109.5 . .
O22B C105 H10F 109.5 . .
H10D C105 H10F 109.5 . .
H10E C105 H10F 109.5 . .
N22B C22B C21B 110.4(6) . .
N22B C22B H22C 109.6 . .
C21B C22B H22C 109.6 . .
N22B C22B H22D 109.6 . .
C21B C22B H22D 109.6 . .
H22C C22B H22D 108.1 . .
C39A C34A C33A 123.9(7) . .
C39A C34A C35A 119.7(7) . .
C33A C34A C35A 116.3(7) . .
C15A C14A C19A 120.5(8) . .
C15A C14A C13A 117.9(8) . .
C19A C14A C13A 121.6(7) . .
C38B C37B C36B 119.8(7) . .
C38B C37B H37B 120.1 . .
C36B C37B H37B 120.1 . .
C37A C38A O32A 124.1(8) . .
C37A C38A C39A 121.6(8) . .
O32A C38A C39A 114.2(6) . .
C16A C15A C14A 121.5(9) . .
C16A C15A H15A 119.3 . .
C14A C15A H15A 119.3 . .
N1B C21B C22B 113.2(7) . .
N1B C21B H21C 108.9 . .
C22B C21B H21C 108.9 . .
N1B C21B H21D 108.9 . .
C22B C21B H21D 108.9 . .
H21C C21B H21D 107.7 . .
O12A C18A C17A 125.3(8) . .
O12A C18A C19A 114.1(7) . .
C17A C18A C19A 120.6(8) . .
N32A C33A C34A 128.5(7) . .
N32A C33A H33A 115.7 . .
C34A C33A H33A 115.7 . .
C36A C35A C34A 121.6(8) . .
C36A C35A H35A 119.2 . .
C34A C35A H35A 119.2 . .
N12A C12A C11A 109.8(7) . .
N12A C12A H12A 109.7 . .
C11A C12A H12A 109.7 . .
N12A C12A H12B 109.7 . .
C11A C12A H12B 109.7 . .
H12A C12A H12B 108.2 . .
O11B C18B C14B 122.6(8) . .
O11B C18B C17B 120.3(10) . .
C14B C18B C17B 117.0(9) . .
N32B C33B C34B 128.1(7) . .
N32B C33B H33B 116.0 . .
C34B C33B H33B 116.0 . .
C36B C35B C34B 122.1(8) . .
C36B C35B H35B 118.9 . .
C34B C35B H35B 118.9 . .
C29A C24A C25A 120.3(8) . .
C29A C24A C23A 123.7(7) . .
C25A C24A C23A 115.7(7) . .
N1B C11B C12B 114.0(6) . .
N1B C11B H11C 108.8 . .
C12B C11B H11C 108.8 . .
N1B C11B H11D 108.8 . .
C12B C11B H11D 108.8 . .
H11C C11B H11D 107.7 . .
C15A C16A C17A 120.2(8) . .
C15A C16A H16A 119.9 . .
C17A C16A H16A 119.9 . .
N33B C12B C11B 110.1(7) . .
N33B C12B H12C 109.6 . .
C11B C12B H12C 109.6 . .
N33B C12B H12D 109.6 . .
C11B C12B H12D 109.6 . .
H12C C12B H12D 108.2 . .
N22A C23A C24A 128.6(7) . .
N22A C23A H23A 115.7 . .
C24A C23A H23A 115.7 . .
N12A C13A C14A 126.4(8) . .
N12A C13A H13A 116.8 . .
C14A C13A H13A 116.8 . .
O22A C102 H10G 109.5 . .
O22A C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
O22A C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
O32B C106 H10J 109.5 . .
O32B C106 H10K 109.5 . .
H10J C106 H10K 109.5 . .
O32B C106 H10L 109.5 . .
H10J C106 H10L 109.5 . .
H10K C106 H10L 109.5 . .
N32B C32B C31B 107.8(11) . .
N32B C32B H32A 110.1 . .
C31B C32B H32A 110.1 . .
N32B C32B H32B 110.1 . .
C31B C32B H32B 110.1 . .
H32A C32B H32B 108.5 . .
C39B C34B C35B 119.7(7) . .
C39B C34B C33B 124.5(7) . .
C35B C34B C33B 115.6(7) . .
C18B C14B C097 118.3(9) . .
C18B C14B C13B 121.9(8) . .
C097 C14B C13B 119.6(10) . .
N1A C31A C32A 109.9(7) . .
N1A C31A H31C 109.7 . .
C32A C31A H31C 109.7 . .
N1A C31A H31D 109.7 . .
C32A C31A H31D 109.7 . .
H31C C31A H31D 108.2 . .
O21B C29B C28B 119.3(7) . .
O21B C29B C24B 123.0(7) . .
C28B C29B C24B 117.7(7) . .
C35A C36A C37A 118.3(8) . .
C35A C36A H36A 120.9 . .
C37A C36A H36A 120.9 . .
C26B C27B C28B 119.2(8) . .
C26B C27B H27B 120.4 . .
C28B C27B H27B 120.4 . .
O12A C101 H10M 109.5 . .
O12A C101 H10N 109.5 . .
H10M C101 H10N 109.5 . .
O12A C101 H10O 109.5 . .
H10M C101 H10O 109.5 . .
H10N C101 H10O 109.5 . .
N32A C32A C31A 110.8(6) . .
N32A C32A H32C 109.5 . .
C31A C32A H32C 109.5 . .
N32A C32A H32D 109.5 . .
C31A C32A H32D 109.5 . .
H32C C32A H32D 108.1 . .
C38A C37A C36A 121.9(8) . .
C38A C37A H37A 119.0 . .
C36A C37A H37A 119.0 . .
O12B C17B C16B 123.9(11) . .
O12B C17B C18B 113.9(9) . .
C16B C17B C18B 122.1(13) . .
N1N O1N K1 94.6(8) . .
C35B C36B C37B 118.6(8) . .
C35B C36B H36B 120.7 . .
C37B C36B H36B 120.7 . .
N33B C13B C14B 129.0(9) . .
N33B C13B H13B 115.5 . .
C14B C13B H13B 115.5 . .
C25A C26A C27A 121.2(8) . .
C25A C26A H26A 119.4 . .
C27A C26A H26A 119.4 . .
C26A C25A C24A 121.3(8) . .
C26A C25A H25A 119.3 . .
C24A C25A H25A 119.3 . .
C16A C17A C18A 120.2(8) . .
C16A C17A H17A 119.9 . .
C18A C17A H17A 119.9 . .
C28A C27A C26A 117.9(8) . .
C28A C27A H27A 121.1 . .
C26A C27A H27A 121.1 . .
C1OX O2OX K2 100.1(9) 3_556 .
O12B C104 H10P 109.5 . .
O12B C104 H10Q 109.5 . .
H10P C104 H10Q 109.5 . .
O12B C104 H10R 109.5 . .
H10P C104 H10R 109.5 . .
H10Q C104 H10R 109.5 . .
C15B C097 C14B 122.4(12) . .
C15B C097 H097 118.8 . .
C14B C097 H097 118.8 . .
C097 C15B C16B 119.9(10) . .
C097 C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B C17B 120.2(11) . .
C15B C16B H16B 119.9 . .
C17B C16B H16B 119.9 . .
N1N O2N K1 102.0(7) . .
C1S O1S H1S 109.5 . .
H5WA O5W H5WB 109.5 . .
H1W1 O1W H2W1 109.5 . .
H3W1 O2W H4W1 109.5 . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O2N N1N O3N 126.1(12) . .
O2N N1N O1N 117.0(11) . .
O3N N1N O1N 116.9(14) . .
H4WA O4W H4WB 109.5 . .
O1OX C1OX C1OX 113(2) . 3_556
O1OX C1OX O2OX 121.7(14) . 3_556
C1OX C1OX O2OX 124(2) 3_556 3_556
O1OX C1OX O1OX 143.5(12) . 3_556
C1OX C1OX O1OX 30.2(11) 3_556 3_556
O2OX C1OX O1OX 94.4(12) 3_556 3_556
O1OX C1OX K2 25.9(13) . .
C1OX C1OX K2 95.0(18) 3_556 .
O2OX C1OX K2 139.6(10) 3_556 .
O1OX C1OX K2 123.3(7) 3_556 .
H3WA O3W H3WB 109.5 . .
C1OX O1OX C1OX 36.5(12) . 3_556
C1OX O1OX K2 145.2(17) . .
C1OX O1OX K2 115.6(7) 3_556 .
C2S O6W H6W 109.5 . .
O6W C2S H2SA 109.5 . .
O6W C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
O6W C2S H2SC 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
Tb2 O11B 2.272(5) .
Tb2 O21B 2.286(5) .
Tb2 O31B 2.316(5) .
Tb2 O12 2.441(5) .
Tb2 N32B 2.530(6) .
Tb2 N33B 2.535(7) .
Tb2 N22B 2.587(6) .
Tb2 N1B 2.642(6) .
Tb2 K2 3.770(2) .
Tb1 O11A 2.266(5) .
Tb1 O31A 2.307(5) .
Tb1 O21A 2.340(5) .
Tb1 O11 2.418(5) .
Tb1 N12A 2.515(7) .
Tb1 N22A 2.520(7) .
Tb1 N32A 2.604(7) .
Tb1 N1A 2.666(7) .
Tb1 K1 3.7764(19) .
K1 O11A 2.711(6) .
K1 O32A 2.712(6) .
K1 O12A 2.731(6) .
K1 O2N 2.780(8) .
K1 O22A 2.788(5) .
K1 O21A 2.832(5) .
K1 O31A 2.861(5) .
K1 O1N 2.888(10) .
K1 O12 3.232(6) .
K2 O1OX 2.612(10) .
K2 O22B 2.648(5) .
K2 O31B 2.699(5) .
K2 O12B 2.726(7) .
K2 O11B 2.773(6) .
K2 O32B 2.790(7) .
K2 O21B 2.838(5) .
K2 O2OX 3.140(14) .
K2 O11 3.282(5) .
K2 C1OX 3.413(17) .
K2 C38B 3.469(8) .
K2 H1WA 3.065(14) .
O12 H2WB 0.818(10) .
O12 H2WA 0.820(10) .
O31A C39A 1.319(8) .
O11A C19A 1.303(9) .
O22A C28A 1.376(9) .
O22A C102 1.447(9) .
O11 H1WB 0.817(10) .
O11 H1WA 0.818(10) .
O31B C39B 1.310(8) .
O32A C38A 1.369(9) .
O32A C103 1.441(9) .
O21A C29A 1.308(8) .
O12A C18A 1.369(10) .
O12A C101 1.429(10) .
O21B C29B 1.326(8) .
O32B C38B 1.384(9) .
O32B C106 1.444(10) .
O22B C28B 1.382(9) .
O22B C105 1.449(11) .
O11B C18B 1.315(10) .
N1A C11A 1.484(11) .
N1A C31A 1.491(10) .
N1A C21A 1.493(10) .
N22A C23A 1.281(10) .
N22A C22A 1.462(10) .
N12A C13A 1.293(10) .
N12A C12A 1.472(10) .
N1B C21B 1.479(10) .
N1B C31B 1.491(18) .
N1B C11B 1.504(10) .
N22B C23B 1.311(10) .
N22B C22B 1.484(10) .
N32B C33B 1.291(9) .
N32B C32B 1.470(13) .
C23B C24B 1.451(11) .
C23B H23B 0.9300 .
N33B C13B 1.286(11) .
N33B C12B 1.479(11) .
C19A C14A 1.407(11) .
C19A C18A 1.427(11) .
C38B C37B 1.374(11) .
C38B C39B 1.422(11) .
N32A C33A 1.283(10) .
N32A C32A 1.472(10) .
C28B C27B 1.401(11) .
C28B C29B 1.404(11) .
C29A C24A 1.410(10) .
C29A C28A 1.427(10) .
C39B C34B 1.389(10) .
O12B C17B 1.373(14) .
O12B C104 1.452(12) .
C103 H10A 0.9600 .
C103 H10B 0.9600 .
C103 H10C 0.9600 .
C24B C25B 1.403(10) .
C24B C29B 1.411(10) .
C25B C26B 1.336(11) .
C25B H25B 0.9300 .
C31B C32B 1.522(19) .
C31B H31A 0.9700 .
C31B H31B 0.9700 .
C28A C27A 1.392(11) .
C21A C22A 1.509(12) .
C21A H21A 0.9700 .
C21A H21B 0.9700 .
C11A C12A 1.520(12) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C39A C34A 1.418(11) .
C39A C38A 1.428(11) .
C26B C27B 1.393(12) .
C26B H26B 0.9300 .
C105 H10D 0.9600 .
C105 H10E 0.9600 .
C105 H10F 0.9600 .
C22B C21B 1.519(11) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C34A C33A 1.428(11) .
C34A C35A 1.431(11) .
C14A C15A 1.399(12) .
C14A C13A 1.462(11) .
C37B C36B 1.412(11) .
C37B H37B 0.9300 .
C38A C37A 1.359(11) .
C15A C16A 1.345(13) .
C15A H15A 0.9300 .
C21B H21C 0.9700 .
C21B H21D 0.9700 .
C18A C17A 1.390(12) .
C33A H33A 0.9300 .
C35A C36A 1.367(13) .
C35A H35A 0.9300 .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C18B C14B 1.414(14) .
C18B C17B 1.414(14) .
C33B C34B 1.439(11) .
C33B H33B 0.9300 .
C35B C36B 1.356(11) .
C35B C34B 1.434(10) .
C35B H35B 0.9300 .
C24A C25A 1.422(11) .
C24A C23A 1.436(11) .
C11B C12B 1.509(11) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C16A C17A 1.389(13) .
C16A H16A 0.9300 .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
O3N N1N 1.251(14) .
C23A H23A 0.9300 .
C13A H13A 0.9300 .
C102 H10G 0.9600 .
C102 H10H 0.9600 .
C102 H10I 0.9600 .
C106 H10J 0.9600 .
C106 H10K 0.9600 .
C106 H10L 0.9600 .
C32B H32A 0.9700 .
C32B H32B 0.9700 .
C14B C097 1.424(13) .
C14B C13B 1.430(13) .
C31A C32A 1.529(12) .
C31A H31C 0.9700 .
C31A H31D 0.9700 .
C36A C37A 1.407(13) .
C36A H36A 0.9300 .
C27B H27B 0.9300 .
C101 H10M 0.9600 .
C101 H10N 0.9600 .
C101 H10O 0.9600 .
C32A H32C 0.9700 .
C32A H32D 0.9700 .
C37A H37A 0.9300 .
C17B C16B 1.379(14) .
O1N N1N 1.251(12) .
C36B H36B 0.9300 .
C13B H13B 0.9300 .
C26A C25A 1.342(12) .
C26A C27A 1.411(12) .
C26A H26A 0.9300 .
C25A H25A 0.9300 .
C17A H17A 0.9300 .
C27A H27A 0.9300 .
O2OX C1OX 1.432(17) 3_556
C104 H10P 0.9600 .
C104 H10Q 0.9600 .
C104 H10R 0.9600 .
C097 C15B 1.345(15) .
C097 H097 0.9300 .
C15B C16B 1.369(16) .
C15B H15B 0.9300 .
C16B H16B 0.9300 .
O2N N1N 1.179(14) .
O1S C1S 1.427(15) .
O1S H1S 0.8200 .
O5W H5WA 0.8500 .
O5W H5WB 0.8499 .
O1W H1W1 0.8501 .
O1W H2W1 0.8500 .
O2W H3W1 0.8500 .
O2W H4W1 0.8500 .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
C1OX O1OX 0.926(15) .
C1OX C1OX 1.09(2) 3_556
C1OX O2OX 1.431(17) 3_556
C1OX O1OX 1.690(18) 3_556
O3W H3WA 0.8498 .
O3W H3WB 0.8502 .
O1OX C1OX 1.690(18) 3_556
O6W C2S 1.290(14) .
O6W H6W 0.8200 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
