#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311214.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_4311214
loop_
_publ_author_name
'Akira Onoda'
'Yusuke Yamada'
'Yoshiki Nakayama'
'Kazuyuki Takahashi'
'Hiroshi Adachi'
'Taka-aki Okamura'
'Akira Nakamura'
'Hitoshi Yamamoto'
'Norikazu Ueyama'
'Drahomir Vyprachticky'
'Yoshi Okamoto'
_publ_section_title
;
 Stabilization of Calcium- and Terbium-Carboxylate Bonds by NH...O
 Hydrogen Bonds in a Mononuclear Complex: A Functional Model of the Active
 Site of Calcium-Binding Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4447
_journal_page_last               4455
_journal_paper_doi               10.1021/ic035075t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C55 H87 N6 O18 Tb '
_chemical_formula_sum            'C55 H87 N6 O18 Tb'
_chemical_formula_weight         1279.23
_chemical_name_systematic
; 
[Tb{OCOC6H3(NHCO-t-Bu)2}3(H2O)3]-2(H2O)-THF 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Tue Feb 10 13:44:08 2004'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.301(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.464(2)
_cell_length_b                   13.6955(14)
_cell_length_c                   26.228(4)
_cell_measurement_reflns_used    33982
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6259.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         13038
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0635
_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)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                7867
_reflns_number_total             13038
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic035075tsi20040225_084922_2.cif
_cod_data_source_block           5
_cod_original_cell_volume        6259.7(14)
_cod_database_code               4311214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.689485(16) 0.47896(2) 0.414532(10) 0.04507(11) Uani 1 1 d . . .
O1 O 0.8576(3) 0.0208(4) 0.5279(2) 0.0763(14) Uani 1 1 d . . .
O2 O 0.6878(3) 0.2101(3) 0.18379(16) 0.0640(12) Uani 1 1 d . . .
O3 O 0.5428(3) 0.3954(4) 0.62634(16) 0.0661(12) Uani 1 1 d . . .
O4 O 1.0850(3) 0.4146(3) 0.44197(18) 0.0697(13) Uani 1 1 d . . .
O5 O 0.3824(3) 0.6292(4) 0.16980(19) 0.0844(17) Uani 1 1 d . . .
O6 O 0.3853(3) 0.1181(5) 0.3593(2) 0.099(2) Uani 1 1 d . . .
O7 O 0.7559(4) 0.2941(4) 0.0664(2) 0.0887(17) Uani 1 1 d . . .
O8 O 0.7420(3) 0.6202(3) 0.38318(16) 0.0618(12) Uani 1 1 d . . .
O9 O 0.7683(2) 0.5523(3) 0.49622(14) 0.0521(10) Uani 1 1 d . . .
O10 O 0.6113(2) 0.6090(3) 0.42939(16) 0.0593(11) Uani 1 1 d . . .
O11 O 0.7588(3) 0.3286(3) 0.44836(17) 0.0580(11) Uani 1 1 d . . .
O12 O 0.8197(2) 0.4342(3) 0.41710(16) 0.0542(10) Uani 1 1 d . . .
O21 O 0.6723(2) 0.4058(3) 0.32909(15) 0.0560(11) Uani 1 1 d . . .
O22 O 0.5907(2) 0.5210(3) 0.32624(15) 0.0529(10) Uani 1 1 d . . .
O31 O 0.5836(3) 0.3597(3) 0.40479(16) 0.0615(12) Uani 1 1 d . . .
O32 O 0.6430(3) 0.4173(3) 0.48496(16) 0.0643(12) Uani 1 1 d . . .
O101 O 0.2621(3) 0.2127(3) 0.38140(17) 0.0715(14) Uani 1 1 d . . .
O102 O 0.2958(3) 0.2862(3) 0.48201(17) 0.0669(13) Uani 1 1 d . . .
N1 N 0.8210(3) 0.1630(4) 0.4844(2) 0.0643(15) Uani 1 1 d . . .
H1 H 0.7819 0.2036 0.4744 0.077 Uiso 1 1 calc R . .
N2 N 0.6586(3) 0.3003(4) 0.24663(18) 0.0580(14) Uani 1 1 d . . .
H2 H 0.6723 0.3085 0.2818 0.070 Uiso 1 1 calc R . .
N3 N 0.6037(3) 0.3703(4) 0.56589(19) 0.0597(14) Uani 1 1 d . . .
H3 H 0.6439 0.3880 0.5572 0.072 Uiso 1 1 calc R . .
N4 N 0.9550(3) 0.3998(4) 0.41249(19) 0.0557(14) Uani 1 1 d . . .
H4 H 0.9120 0.4299 0.3946 0.067 Uiso 1 1 calc R . .
N5 N 0.4919(3) 0.5801(4) 0.23449(18) 0.0526(13) Uani 1 1 d . . .
H5 H 0.5203 0.5925 0.2681 0.063 Uiso 1 1 calc R . .
N6 N 0.4910(3) 0.2128(4) 0.3915(2) 0.0620(15) Uani 1 1 d . . .
H6 H 0.5253 0.2441 0.3809 0.074 Uiso 1 1 calc R . .
C1 C 0.8182(4) 0.3508(5) 0.4373(2) 0.0516(15) Uani 1 1 d . . .
C2 C 0.6132(3) 0.4563(4) 0.3020(2) 0.0466(14) Uani 1 1 d . . .
C3 C 0.5929(4) 0.3606(5) 0.4544(2) 0.0536(15) Uani 1 1 d . . .
C11 C 0.8841(4) 0.2811(4) 0.4451(2) 0.0501(15) Uani 1 1 d . . .
C12 C 0.8807(4) 0.1879(5) 0.4660(2) 0.0525(16) Uani 1 1 d . . .
C13 C 0.9380(4) 0.1204(5) 0.4677(3) 0.0626(18) Uani 1 1 d . . .
H7 H 0.9356 0.0564 0.4811 0.075 Uiso 1 1 calc R . .
C14 C 0.9972(4) 0.1449(5) 0.4504(2) 0.0633(18) Uani 1 1 d . . .
H8 H 1.0346 0.0971 0.4508 0.076 Uiso 1 1 calc R . .
C15 C 1.0042(4) 0.2372(5) 0.4322(2) 0.0587(17) Uani 1 1 d . . .
H9 H 1.0466 0.2535 0.4210 0.070 Uiso 1 1 calc R . .
C16 C 0.9487(4) 0.3062(5) 0.4304(2) 0.0530(16) Uani 1 1 d . . .
C17 C 0.8121(4) 0.0879(5) 0.5150(3) 0.0641(19) Uani 1 1 d . . .
C18 C 0.7411(5) 0.0951(6) 0.5328(3) 0.077(2) Uani 1 1 d . . .
C21 C 0.5748(3) 0.4371(5) 0.2427(2) 0.0494(14) Uani 1 1 d . . .
C22 C 0.5982(4) 0.3602(5) 0.2164(2) 0.0535(16) Uani 1 1 d . . .
C23 C 0.5609(4) 0.3419(5) 0.1623(2) 0.0600(18) Uani 1 1 d . . .
H10 H 0.5774 0.2900 0.1448 0.072 Uiso 1 1 calc R . .
C24 C 0.4993(4) 0.3998(5) 0.1336(2) 0.0653(19) Uani 1 1 d . . .
H11 H 0.4732 0.3857 0.0966 0.078 Uiso 1 1 calc R . .
C25 C 0.4756(4) 0.4755(5) 0.1569(2) 0.0599(17) Uani 1 1 d . . .
H12 H 0.4339 0.5149 0.1361 0.072 Uiso 1 1 calc R . .
C26 C 0.5120(4) 0.4963(5) 0.2114(2) 0.0532(16) Uani 1 1 d . . .
C27 C 0.6990(4) 0.2327(5) 0.2308(2) 0.0559(16) Uani 1 1 d . . .
C28 C 0.7646(5) 0.1857(6) 0.2769(3) 0.079(2) Uani 1 1 d . . .
C31 C 0.5478(4) 0.2937(5) 0.4776(2) 0.0539(16) Uani 1 1 d . . .
C32 C 0.5565(4) 0.2991(5) 0.5330(2) 0.0568(16) Uani 1 1 d . . .
C33 C 0.5210(4) 0.2320(5) 0.5558(3) 0.0642(18) Uani 1 1 d . . .
H13 H 0.5278 0.2349 0.5933 0.077 Uiso 1 1 calc R . .
C34 C 0.4758(4) 0.1610(5) 0.5241(3) 0.0672(19) Uani 1 1 d . . .
H14 H 0.4525 0.1139 0.5403 0.081 Uiso 1 1 calc R . .
C35 C 0.4634(4) 0.1561(5) 0.4698(3) 0.0614(17) Uani 1 1 d . . .
H15 H 0.4300 0.1079 0.4484 0.074 Uiso 1 1 calc R . .
C36 C 0.4994(4) 0.2214(5) 0.4461(3) 0.0590(17) Uani 1 1 d . . .
C37 C 0.5951(4) 0.4150(5) 0.6093(2) 0.0575(17) Uani 1 1 d . . .
C38 C 0.6527(4) 0.4940(5) 0.6346(3) 0.0601(17) Uani 1 1 d . . .
C41 C 1.0208(4) 0.4492(5) 0.4198(2) 0.0553(16) Uani 1 1 d . . .
C42 C 1.0093(4) 0.5538(5) 0.3998(2) 0.0595(17) Uani 1 1 d . . .
C51 C 0.4347(4) 0.6443(5) 0.2119(2) 0.0602(17) Uani 1 1 d . . .
C52 C 0.4392(4) 0.7409(5) 0.2409(2) 0.0592(17) Uani 1 1 d . . .
C61 C 0.4371(5) 0.1628(6) 0.3526(3) 0.072(2) Uani 1 1 d . . .
C62 C 0.4489(5) 0.1632(6) 0.2976(3) 0.086(3) Uani 1 1 d D . .
C71 C 0.6854(5) 0.3452(7) 0.0641(4) 0.098(3) Uani 1 1 d . . .
H79 H 0.6495 0.3008 0.0736 0.117 Uiso 1 1 calc R . .
H80 H 0.6596 0.3724 0.0276 0.117 Uiso 1 1 calc R . .
C72 C 0.7121(6) 0.4258(7) 0.1054(4) 0.102(3) Uani 1 1 d . . .
H81 H 0.7133 0.4891 0.0874 0.123 Uiso 1 1 calc R . .
H82 H 0.6775 0.4317 0.1271 0.123 Uiso 1 1 calc R . .
C73 C 0.7913(7) 0.3970(9) 0.1405(4) 0.135(4) Uani 1 1 d . . .
H83 H 0.8229 0.4552 0.1558 0.162 Uiso 1 1 calc R . .
H84 H 0.7894 0.3541 0.1705 0.162 Uiso 1 1 calc R . .
C74 C 0.8213(6) 0.3448(7) 0.1032(4) 0.109(3) Uani 1 1 d . . .
H85 H 0.8434 0.3911 0.0833 0.130 Uiso 1 1 calc R . .
H86 H 0.8616 0.2979 0.1230 0.130 Uiso 1 1 calc R . .
C101 C 0.7475(6) 0.1841(7) 0.5669(4) 0.103(3) Uani 1 1 d . . .
H16 H 0.7502 0.2422 0.5458 0.123 Uiso 1 1 calc R . .
H17 H 0.7941 0.1799 0.5985 0.123 Uiso 1 1 calc R . .
H18 H 0.7026 0.1886 0.5787 0.123 Uiso 1 1 calc R . .
C102 C 0.6690(5) 0.0981(6) 0.4828(4) 0.100(3) Uani 1 1 d . . .
H19 H 0.6683 0.0413 0.4600 0.120 Uiso 1 1 calc R . .
H20 H 0.6690 0.1581 0.4624 0.120 Uiso 1 1 calc R . .
H21 H 0.6234 0.0970 0.4941 0.120 Uiso 1 1 calc R . .
C103 C 0.7386(6) 0.0024(7) 0.5638(5) 0.135(5) Uani 1 1 d . . .
H22 H 0.7865 -0.0040 0.5943 0.161 Uiso 1 1 calc R . .
H23 H 0.7327 -0.0541 0.5398 0.161 Uiso 1 1 calc R . .
H24 H 0.6951 0.0053 0.5773 0.161 Uiso 1 1 calc R . .
C104 C 0.8328(6) 0.2593(10) 0.2925(4) 0.154(5) Uani 1 1 d U . .
H25 H 0.8172 0.3197 0.3061 0.184 Uiso 1 1 calc R . .
H26 H 0.8474 0.2739 0.2607 0.184 Uiso 1 1 calc R . .
H27 H 0.8766 0.2306 0.3207 0.184 Uiso 1 1 calc R . .
C105 C 0.7856(8) 0.0951(9) 0.2589(4) 0.192(6) Uani 1 1 d U . .
H28 H 0.8042 0.1068 0.2285 0.231 Uiso 1 1 calc R . .
H29 H 0.7407 0.0520 0.2472 0.231 Uiso 1 1 calc R . .
H30 H 0.8262 0.0641 0.2885 0.231 Uiso 1 1 calc R . .
C106 C 0.7432(5) 0.1694(6) 0.3272(3) 0.081(2) Uani 1 1 d . . .
H31 H 0.7008 0.1226 0.3193 0.097 Uiso 1 1 calc R . .
H32 H 0.7273 0.2316 0.3387 0.097 Uiso 1 1 calc R . .
H33 H 0.7876 0.1437 0.3560 0.097 Uiso 1 1 calc R . .
C107 C 0.7326(5) 0.4758(7) 0.6305(4) 0.105(3) Uani 1 1 d . . .
H34 H 0.7657 0.5319 0.6454 0.126 Uiso 1 1 calc R . .
H35 H 0.7281 0.4670 0.5925 0.126 Uiso 1 1 calc R . .
H36 H 0.7548 0.4169 0.6509 0.126 Uiso 1 1 calc R . .
C108 C 0.6221(6) 0.5852(6) 0.6032(4) 0.127(4) Uani 1 1 d . . .
H37 H 0.6158 0.5746 0.5650 0.153 Uiso 1 1 calc R . .
H38 H 0.6582 0.6390 0.6173 0.153 Uiso 1 1 calc R . .
H39 H 0.5723 0.6016 0.6068 0.153 Uiso 1 1 calc R . .
C109 C 0.6616(7) 0.5054(7) 0.6935(3) 0.116(4) Uani 1 1 d . . .
H40 H 0.6961 0.5603 0.7088 0.139 Uiso 1 1 calc R . .
H41 H 0.6832 0.4454 0.7130 0.139 Uiso 1 1 calc R . .
H42 H 0.6113 0.5181 0.6972 0.139 Uiso 1 1 calc R . .
C110 C 0.9690(4) 0.6101(5) 0.4324(2) 0.0677(19) Uani 1 1 d . . .
H43 H 0.9192 0.5798 0.4279 0.081 Uiso 1 1 calc R . .
H44 H 0.9612 0.6778 0.4197 0.081 Uiso 1 1 calc R . .
H45 H 1.0006 0.6090 0.4707 0.081 Uiso 1 1 calc R . .
C111 C 1.0864(4) 0.6009(6) 0.4061(4) 0.089(3) Uani 1 1 d . . .
H46 H 1.0782 0.6679 0.3923 0.106 Uiso 1 1 calc R . .
H47 H 1.1126 0.5633 0.3856 0.106 Uiso 1 1 calc R . .
H48 H 1.1179 0.6018 0.4443 0.106 Uiso 1 1 calc R . .
C112 C 0.9587(5) 0.5555(6) 0.3396(2) 0.075(2) Uani 1 1 d . . .
H49 H 0.9841 0.5187 0.3182 0.090 Uiso 1 1 calc R . .
H50 H 0.9511 0.6232 0.3268 0.090 Uiso 1 1 calc R . .
H51 H 0.9088 0.5257 0.3355 0.090 Uiso 1 1 calc R . .
C113 C 0.5101(4) 0.7537(5) 0.2906(2) 0.0661(19) Uani 1 1 d . . .
H52 H 0.5107 0.8199 0.3050 0.079 Uiso 1 1 calc R . .
H53 H 0.5563 0.7435 0.2807 0.079 Uiso 1 1 calc R . .
H54 H 0.5090 0.7060 0.3182 0.079 Uiso 1 1 calc R . .
C114 C 0.4397(5) 0.8187(5) 0.1989(3) 0.078(2) Uani 1 1 d . . .
H55 H 0.3934 0.8119 0.1672 0.094 Uiso 1 1 calc R . .
H56 H 0.4852 0.8099 0.1880 0.094 Uiso 1 1 calc R . .
H57 H 0.4408 0.8838 0.2146 0.094 Uiso 1 1 calc R . .
C115 C 0.3671(5) 0.7535(6) 0.2562(3) 0.080(2) Uani 1 1 d . . .
H58 H 0.3219 0.7521 0.2235 0.096 Uiso 1 1 calc R . .
H59 H 0.3693 0.8162 0.2747 0.096 Uiso 1 1 calc R . .
H60 H 0.3638 0.7003 0.2803 0.096 Uiso 1 1 calc R . .
C116 C 0.5202(11) 0.2063(18) 0.2942(9) 0.115(9) Uani 0.448(14) 1 d PDU . .
H61 H 0.5119 0.2284 0.2572 0.138 Uiso 0.448(14) 1 calc PR . .
H62 H 0.5611 0.1572 0.3043 0.138 Uiso 0.448(14) 1 calc PR . .
H63 H 0.5351 0.2620 0.3190 0.138 Uiso 0.448(14) 1 calc PR . .
C117 C 0.4340(15) 0.0650(12) 0.2718(10) 0.122(9) Uani 0.448(14) 1 d PDU . .
H64 H 0.4809 0.0405 0.2666 0.147 Uiso 0.448(14) 1 calc PR . .
H65 H 0.3932 0.0700 0.2367 0.147 Uiso 0.448(14) 1 calc PR . .
H66 H 0.4179 0.0200 0.2951 0.147 Uiso 0.448(14) 1 calc PR . .
C118 C 0.3809(13) 0.227(2) 0.2656(10) 0.174(13) Uani 0.448(14) 1 d PDU . .
H67 H 0.3531 0.1949 0.2313 0.209 Uiso 0.448(14) 1 calc PR . .
H68 H 0.3998 0.2906 0.2584 0.209 Uiso 0.448(14) 1 calc PR . .
H69 H 0.3463 0.2362 0.2867 0.209 Uiso 0.448(14) 1 calc PR . .
C119 C 0.4748(13) 0.2557(11) 0.2817(7) 0.118(7) Uani 0.552(14) 1 d PDU . .
H70 H 0.4301 0.2952 0.2619 0.142 Uiso 0.552(14) 1 calc PR . .
H71 H 0.5059 0.2428 0.2586 0.142 Uiso 0.552(14) 1 calc PR . .
H72 H 0.5056 0.2911 0.3141 0.142 Uiso 0.552(14) 1 calc PR . .
C120 C 0.5137(11) 0.0870(15) 0.3059(7) 0.149(9) Uani 0.552(14) 1 d PDU . .
H73 H 0.5521 0.1123 0.2910 0.178 Uiso 0.552(14) 1 calc PR . .
H74 H 0.4920 0.0262 0.2873 0.178 Uiso 0.552(14) 1 calc PR . .
H75 H 0.5379 0.0741 0.3445 0.178 Uiso 0.552(14) 1 calc PR . .
C121 C 0.3806(10) 0.1241(15) 0.2560(6) 0.120(7) Uani 0.552(14) 1 d PDU . .
H76 H 0.3891 0.0554 0.2493 0.144 Uiso 0.552(14) 1 calc PR . .
H77 H 0.3708 0.1614 0.2226 0.144 Uiso 0.552(14) 1 calc PR . .
H78 H 0.3362 0.1294 0.2685 0.144 Uiso 0.552(14) 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tb Tb -0.1723 4.1537 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
O21 Tb1 O9 151.39(15) . . ?
O21 Tb1 O10 124.38(13) . . ?
O9 Tb1 O10 76.26(14) . . ?
O21 Tb1 O8 87.72(15) . . ?
O9 Tb1 O8 76.96(14) . . ?
O10 Tb1 O8 78.01(16) . . ?
O21 Tb1 O11 82.95(14) . . ?
O9 Tb1 O11 86.41(14) . . ?
O10 Tb1 O11 147.14(15) . . ?
O8 Tb1 O11 125.32(15) . . ?
O21 Tb1 O32 126.80(15) . . ?
O9 Tb1 O32 74.17(14) . . ?
O10 Tb1 O32 75.68(15) . . ?
O8 Tb1 O32 144.64(15) . . ?
O11 Tb1 O32 72.78(16) . . ?
O21 Tb1 O12 75.26(14) . . ?
O9 Tb1 O12 77.23(14) . . ?
O10 Tb1 O12 144.45(15) . . ?
O8 Tb1 O12 73.25(15) . . ?
O11 Tb1 O12 52.24(14) . . ?
O32 Tb1 O12 118.69(15) . . ?
O21 Tb1 O31 76.81(15) . . ?
O9 Tb1 O31 126.47(13) . . ?
O10 Tb1 O31 90.57(16) . . ?
O8 Tb1 O31 151.01(14) . . ?
O11 Tb1 O31 77.45(15) . . ?
O32 Tb1 O31 52.32(14) . . ?
O12 Tb1 O31 124.41(15) . . ?
O21 Tb1 O22 52.70(13) . . ?
O9 Tb1 O22 141.29(14) . . ?
O10 Tb1 O22 71.67(13) . . ?
O8 Tb1 O22 75.68(14) . . ?
O11 Tb1 O22 131.99(14) . . ?
O32 Tb1 O22 116.85(15) . . ?
O12 Tb1 O22 119.39(13) . . ?
O31 Tb1 O22 75.44(14) . . ?
O21 Tb1 C2 26.81(15) . . ?
O9 Tb1 C2 158.30(15) . . ?
O10 Tb1 C2 97.57(16) . . ?
O8 Tb1 C2 81.42(15) . . ?
O11 Tb1 C2 107.90(16) . . ?
O32 Tb1 C2 125.05(16) . . ?
O12 Tb1 C2 98.37(16) . . ?
O31 Tb1 C2 73.70(15) . . ?
O22 Tb1 C2 25.91(15) . . ?
O21 Tb1 C3 101.63(17) . . ?
O9 Tb1 C3 100.39(16) . . ?
O10 Tb1 C3 83.13(17) . . ?
O8 Tb1 C3 161.05(17) . . ?
O11 Tb1 C3 72.67(17) . . ?
O32 Tb1 C3 26.26(14) . . ?
O12 Tb1 C3 124.89(16) . . ?
O31 Tb1 C3 26.08(14) . . ?
O22 Tb1 C3 96.77(16) . . ?
C2 Tb1 C3 99.46(17) . . ?
O21 Tb1 C1 77.31(14) . . ?
O9 Tb1 C1 81.49(15) . . ?
O10 Tb1 C1 157.63(14) . . ?
O8 Tb1 C1 99.39(18) . . ?
O11 Tb1 C1 26.07(16) . . ?
O32 Tb1 C1 96.11(18) . . ?
O12 Tb1 C1 26.18(16) . . ?
O31 Tb1 C1 100.88(18) . . ?
O22 Tb1 C1 129.68(14) . . ?
C2 Tb1 C1 104.05(17) . . ?
C3 Tb1 C1 98.74(19) . . ?
C74 O7 C71 109.3(7) . . ?
C1 O11 Tb1 96.0(4) . . ?
C1 O12 Tb1 94.6(4) . . ?
C2 O21 Tb1 96.8(3) . . ?
C2 O22 Tb1 92.6(3) . . ?
C3 O31 Tb1 93.0(4) . . ?
C3 O32 Tb1 95.7(4) . . ?
C17 N1 C12 131.6(6) . . ?
C17 N1 H1 114.2 . . ?
C12 N1 H1 114.2 . . ?
C27 N2 C22 130.7(5) . . ?
C27 N2 H2 114.7 . . ?
C22 N2 H2 114.7 . . ?
C37 N3 C32 127.8(6) . . ?
C37 N3 H3 116.1 . . ?
C32 N3 H3 116.1 . . ?
C41 N4 C16 126.2(6) . . ?
C41 N4 H4 116.9 . . ?
C16 N4 H4 116.9 . . ?
C51 N5 C26 128.6(5) . . ?
C51 N5 H5 115.7 . . ?
C26 N5 H5 115.7 . . ?
C61 N6 C36 128.4(6) . . ?
C61 N6 H6 115.8 . . ?
C36 N6 H6 115.8 . . ?
O11 C1 O12 117.1(6) . . ?
O11 C1 C11 122.8(6) . . ?
O12 C1 C11 120.1(6) . . ?
O11 C1 Tb1 57.9(3) . . ?
O12 C1 Tb1 59.2(3) . . ?
C11 C1 Tb1 176.0(4) . . ?
O22 C2 O21 117.8(5) . . ?
O22 C2 C21 122.1(5) . . ?
O21 C2 C21 120.1(5) . . ?
O22 C2 Tb1 61.5(3) . . ?
O21 C2 Tb1 56.3(3) . . ?
C21 C2 Tb1 176.0(4) . . ?
O31 C3 O32 118.9(6) . . ?
O31 C3 C31 120.7(6) . . ?
O32 C3 C31 120.4(5) . . ?
O31 C3 Tb1 60.9(3) . . ?
O32 C3 Tb1 58.0(3) . . ?
C31 C3 Tb1 175.4(4) . . ?
C12 C11 C16 118.7(6) . . ?
C12 C11 C1 119.5(6) . . ?
C16 C11 C1 121.8(6) . . ?
N1 C12 C13 120.6(6) . . ?
N1 C12 C11 120.3(6) . . ?
C13 C12 C11 119.0(6) . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H7 119.6 . . ?
C12 C13 H7 119.6 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H8 119.2 . . ?
C15 C14 H8 119.2 . . ?
C14 C15 C16 119.2(7) . . ?
C14 C15 H9 120.4 . . ?
C16 C15 H9 120.4 . . ?
C15 C16 N4 120.1(6) . . ?
C15 C16 C11 120.5(6) . . ?
N4 C16 C11 119.4(6) . . ?
O1 C17 N1 122.2(7) . . ?
O1 C17 C18 123.1(7) . . ?
N1 C17 C18 114.7(6) . . ?
C101 C18 C103 111.9(8) . . ?
C101 C18 C102 111.4(7) . . ?
C103 C18 C102 108.0(8) . . ?
C101 C18 C17 109.2(7) . . ?
C103 C18 C17 106.8(7) . . ?
C102 C18 C17 109.4(7) . . ?
C22 C21 C26 117.8(5) . . ?
C22 C21 C2 121.5(5) . . ?
C26 C21 C2 120.7(5) . . ?
C23 C22 N2 120.6(6) . . ?
C23 C22 C21 120.8(6) . . ?
N2 C22 C21 118.6(5) . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H10 120.1 . . ?
C24 C23 H10 120.1 . . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 H11 119.2 . . ?
C23 C24 H11 119.2 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H12 119.9 . . ?
C26 C25 H12 119.9 . . ?
C25 C26 N5 120.1(5) . . ?
C25 C26 C21 119.9(6) . . ?
N5 C26 C21 119.7(5) . . ?
O2 C27 N2 124.3(6) . . ?
O2 C27 C28 120.9(6) . . ?
N2 C27 C28 114.8(5) . . ?
C105 C28 C106 109.8(8) . . ?
C105 C28 C27 109.4(7) . . ?
C106 C28 C27 112.4(6) . . ?
C105 C28 C104 111.5(10) . . ?
C106 C28 C104 106.6(7) . . ?
C27 C28 C104 107.1(7) . . ?
C36 C31 C32 118.4(6) . . ?
C36 C31 C3 121.7(6) . . ?
C32 C31 C3 119.9(6) . . ?
C33 C32 N3 119.2(6) . . ?
C33 C32 C31 120.4(6) . . ?
N3 C32 C31 120.4(6) . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H13 120.2 . . ?
C32 C33 H13 120.2 . . ?
C33 C34 C35 121.7(7) . . ?
C33 C34 H14 119.2 . . ?
C35 C34 H14 119.2 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H15 120.1 . . ?
C36 C35 H15 120.1 . . ?
C35 C36 N6 120.2(6) . . ?
C35 C36 C31 120.0(6) . . ?
N6 C36 C31 119.7(6) . . ?
O3 C37 N3 122.6(6) . . ?
O3 C37 C38 121.7(6) . . ?
N3 C37 C38 115.7(6) . . ?
C108 C38 C109 111.7(8) . . ?
C108 C38 C37 105.8(6) . . ?
C109 C38 C37 110.3(6) . . ?
C108 C38 C107 107.0(7) . . ?
C109 C38 C107 108.0(7) . . ?
C37 C38 C107 114.0(6) . . ?
O4 C41 N4 123.8(6) . . ?
O4 C41 C42 122.1(6) . . ?
N4 C41 C42 114.1(6) . . ?
C41 C42 C110 108.9(5) . . ?
C41 C42 C111 110.1(6) . . ?
C110 C42 C111 109.8(6) . . ?
C41 C42 C112 109.7(6) . . ?
C110 C42 C112 108.9(6) . . ?
C111 C42 C112 109.3(6) . . ?
O5 C51 N5 123.8(6) . . ?
O5 C51 C52 119.8(6) . . ?
N5 C51 C52 116.3(5) . . ?
C51 C52 C115 108.9(6) . . ?
C51 C52 C113 114.8(6) . . ?
C115 C52 C113 109.9(5) . . ?
C51 C52 C114 105.0(5) . . ?
C115 C52 C114 109.0(6) . . ?
C113 C52 C114 109.1(6) . . ?
O6 C61 N6 124.9(7) . . ?
O6 C61 C62 120.8(6) . . ?
N6 C61 C62 114.3(7) . . ?
C119 C62 C121 112.7(9) . . ?
C121 C62 C116 131.9(13) . . ?
C119 C62 C117 133.0(14) . . ?
C121 C62 C117 49.4(10) . . ?
C116 C62 C117 111.7(10) . . ?
C119 C62 C61 115.7(10) . . ?
C121 C62 C61 110.1(10) . . ?
C116 C62 C61 117.8(10) . . ?
C117 C62 C61 111.3(11) . . ?
C119 C62 C118 68.6(11) . . ?
C121 C62 C118 56.9(10) . . ?
C116 C62 C118 109.0(11) . . ?
C117 C62 C118 105.7(10) . . ?
C61 C62 C118 99.9(12) . . ?
C119 C62 C120 108.3(10) . . ?
C121 C62 C120 107.0(9) . . ?
C116 C62 C120 67.3(11) . . ?
C117 C62 C120 58.2(10) . . ?
C61 C62 C120 102.2(9) . . ?
C118 C62 C120 156.5(13) . . ?
O7 C71 C72 104.3(7) . . ?
O7 C71 H79 110.9 . . ?
C72 C71 H79 110.9 . . ?
O7 C71 H80 110.9 . . ?
C72 C71 H80 110.9 . . ?
H79 C71 H80 108.9 . . ?
C73 C72 C71 105.6(8) . . ?
C73 C72 H81 110.6 . . ?
C71 C72 H81 110.6 . . ?
C73 C72 H82 110.6 . . ?
C71 C72 H82 110.6 . . ?
H81 C72 H82 108.7 . . ?
C74 C73 C72 103.0(9) . . ?
C74 C73 H83 111.2 . . ?
C72 C73 H83 111.2 . . ?
C74 C73 H84 111.2 . . ?
C72 C73 H84 111.2 . . ?
H83 C73 H84 109.1 . . ?
O7 C74 C73 105.3(9) . . ?
O7 C74 H85 110.7 . . ?
C73 C74 H85 110.7 . . ?
O7 C74 H86 110.7 . . ?
C73 C74 H86 110.7 . . ?
H85 C74 H86 108.8 . . ?
C18 C101 H16 109.5 . . ?
C18 C101 H17 109.5 . . ?
H16 C101 H17 109.5 . . ?
C18 C101 H18 109.5 . . ?
H16 C101 H18 109.5 . . ?
H17 C101 H18 109.5 . . ?
C18 C102 H19 109.5 . . ?
C18 C102 H20 109.5 . . ?
H19 C102 H20 109.5 . . ?
C18 C102 H21 109.5 . . ?
H19 C102 H21 109.5 . . ?
H20 C102 H21 109.5 . . ?
C18 C103 H22 109.5 . . ?
C18 C103 H23 109.5 . . ?
H22 C103 H23 109.5 . . ?
C18 C103 H24 109.5 . . ?
H22 C103 H24 109.5 . . ?
H23 C103 H24 109.5 . . ?
C28 C104 H25 109.5 . . ?
C28 C104 H26 109.5 . . ?
H25 C104 H26 109.5 . . ?
C28 C104 H27 109.5 . . ?
H25 C104 H27 109.5 . . ?
H26 C104 H27 109.5 . . ?
C28 C105 H28 109.5 . . ?
C28 C105 H29 109.5 . . ?
H28 C105 H29 109.5 . . ?
C28 C105 H30 109.5 . . ?
H28 C105 H30 109.5 . . ?
H29 C105 H30 109.5 . . ?
C28 C106 H31 109.5 . . ?
C28 C106 H32 109.5 . . ?
H31 C106 H32 109.5 . . ?
C28 C106 H33 109.5 . . ?
H31 C106 H33 109.5 . . ?
H32 C106 H33 109.5 . . ?
C38 C107 H34 109.5 . . ?
C38 C107 H35 109.5 . . ?
H34 C107 H35 109.5 . . ?
C38 C107 H36 109.5 . . ?
H34 C107 H36 109.5 . . ?
H35 C107 H36 109.5 . . ?
C38 C108 H37 109.5 . . ?
C38 C108 H38 109.5 . . ?
H37 C108 H38 109.5 . . ?
C38 C108 H39 109.5 . . ?
H37 C108 H39 109.5 . . ?
H38 C108 H39 109.5 . . ?
C38 C109 H40 109.5 . . ?
C38 C109 H41 109.5 . . ?
H40 C109 H41 109.5 . . ?
C38 C109 H42 109.5 . . ?
H40 C109 H42 109.5 . . ?
H41 C109 H42 109.5 . . ?
C42 C110 H43 109.5 . . ?
C42 C110 H44 109.5 . . ?
H43 C110 H44 109.5 . . ?
C42 C110 H45 109.5 . . ?
H43 C110 H45 109.5 . . ?
H44 C110 H45 109.5 . . ?
C42 C111 H46 109.5 . . ?
C42 C111 H47 109.5 . . ?
H46 C111 H47 109.5 . . ?
C42 C111 H48 109.5 . . ?
H46 C111 H48 109.5 . . ?
H47 C111 H48 109.5 . . ?
C42 C112 H49 109.5 . . ?
C42 C112 H50 109.5 . . ?
H49 C112 H50 109.5 . . ?
C42 C112 H51 109.5 . . ?
H49 C112 H51 109.5 . . ?
H50 C112 H51 109.5 . . ?
C52 C113 H52 109.5 . . ?
C52 C113 H53 109.5 . . ?
H52 C113 H53 109.5 . . ?
C52 C113 H54 109.5 . . ?
H52 C113 H54 109.5 . . ?
H53 C113 H54 109.5 . . ?
C52 C114 H55 109.5 . . ?
C52 C114 H56 109.5 . . ?
H55 C114 H56 109.5 . . ?
C52 C114 H57 109.5 . . ?
H55 C114 H57 109.5 . . ?
H56 C114 H57 109.5 . . ?
C52 C115 H58 109.5 . . ?
C52 C115 H59 109.5 . . ?
H58 C115 H59 109.5 . . ?
C52 C115 H60 109.5 . . ?
H58 C115 H60 109.5 . . ?
H59 C115 H60 109.5 . . ?
C62 C116 H61 109.5 . . ?
C62 C116 H62 109.5 . . ?
H61 C116 H62 109.5 . . ?
C62 C116 H63 109.5 . . ?
H61 C116 H63 109.5 . . ?
H62 C116 H63 109.5 . . ?
C62 C117 H64 109.5 . . ?
C62 C117 H65 109.5 . . ?
H64 C117 H65 109.5 . . ?
C62 C117 H66 109.5 . . ?
H64 C117 H66 109.5 . . ?
H65 C117 H66 109.5 . . ?
C62 C118 H67 109.5 . . ?
C62 C118 H68 109.5 . . ?
H67 C118 H68 109.5 . . ?
C62 C118 H69 109.5 . . ?
H67 C118 H69 109.5 . . ?
H68 C118 H69 109.5 . . ?
C62 C119 H70 109.5 . . ?
C62 C119 H71 109.5 . . ?
H70 C119 H71 109.5 . . ?
C62 C119 H72 109.5 . . ?
H70 C119 H72 109.5 . . ?
H71 C119 H72 109.5 . . ?
C62 C120 H73 109.5 . . ?
C62 C120 H74 109.5 . . ?
H73 C120 H74 109.5 . . ?
C62 C120 H75 109.5 . . ?
H73 C120 H75 109.5 . . ?
H74 C120 H75 109.5 . . ?
C62 C121 H76 109.5 . . ?
C62 C121 H77 109.5 . . ?
H76 C121 H77 109.5 . . ?
C62 C121 H78 109.5 . . ?
H76 C121 H78 109.5 . . ?
H77 C121 H78 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O21 2.378(4) . ?
Tb1 O9 2.379(4) . ?
Tb1 O10 2.404(4) . ?
Tb1 O8 2.426(4) . ?
Tb1 O11 2.432(4) . ?
Tb1 O32 2.432(4) . ?
Tb1 O12 2.460(4) . ?
Tb1 O31 2.495(4) . ?
Tb1 O22 2.496(4) . ?
Tb1 C2 2.837(5) . ?
Tb1 C3 2.852(7) . ?
Tb1 C1 2.855(6) . ?
O1 C17 1.216(8) . ?
O2 C27 1.221(7) . ?
O3 C37 1.220(8) . ?
O4 C41 1.230(7) . ?
O5 C51 1.221(7) . ?
O6 C61 1.197(9) . ?
O7 C74 1.451(10) . ?
O7 C71 1.461(10) . ?
O11 C1 1.262(7) . ?
O12 C1 1.263(7) . ?
O21 C2 1.289(7) . ?
O22 C2 1.241(7) . ?
O31 C3 1.256(7) . ?
O32 C3 1.268(7) . ?
N1 C17 1.348(8) . ?
N1 C12 1.384(8) . ?
N1 H1 0.8800 . ?
N2 C27 1.338(8) . ?
N2 C22 1.401(8) . ?
N2 H2 0.8800 . ?
N3 C37 1.348(8) . ?
N3 C32 1.399(8) . ?
N3 H3 0.8800 . ?
N4 C41 1.348(8) . ?
N4 C16 1.383(8) . ?
N4 H4 0.8800 . ?
N5 C51 1.351(8) . ?
N5 C26 1.403(8) . ?
N5 H5 0.8800 . ?
N6 C61 1.353(8) . ?
N6 C36 1.394(8) . ?
N6 H6 0.8800 . ?
C1 C11 1.506(9) . ?
C2 C21 1.502(7) . ?
C3 C31 1.495(9) . ?
C11 C12 1.400(8) . ?
C11 C16 1.413(9) . ?
C12 C13 1.395(9) . ?
C13 C14 1.357(10) . ?
C13 H7 0.9500 . ?
C14 C15 1.371(9) . ?
C14 H8 0.9500 . ?
C15 C16 1.382(9) . ?
C15 H9 0.9500 . ?
C17 C18 1.531(11) . ?
C18 C101 1.493(11) . ?
C18 C103 1.517(10) . ?
C18 C102 1.529(11) . ?
C21 C22 1.403(8) . ?
C21 C26 1.430(8) . ?
C22 C23 1.381(7) . ?
C23 C24 1.386(9) . ?
C23 H10 0.9500 . ?
C24 C25 1.349(9) . ?
C24 H11 0.9500 . ?
C25 C26 1.394(8) . ?
C25 H12 0.9500 . ?
C27 C28 1.541(9) . ?
C28 C105 1.426(11) . ?
C28 C106 1.513(10) . ?
C28 C104 1.558(13) . ?
C31 C36 1.405(9) . ?
C31 C32 1.412(8) . ?
C32 C33 1.374(9) . ?
C33 C34 1.369(9) . ?
C33 H13 0.9500 . ?
C34 C35 1.369(9) . ?
C34 H14 0.9500 . ?
C35 C36 1.379(9) . ?
C35 H15 0.9500 . ?
C37 C38 1.509(9) . ?
C38 C108 1.501(10) . ?
C38 C109 1.507(10) . ?
C38 C107 1.534(11) . ?
C41 C42 1.515(9) . ?
C42 C110 1.516(9) . ?
C42 C111 1.521(10) . ?
C42 C112 1.548(8) . ?
C51 C52 1.515(9) . ?
C52 C115 1.521(10) . ?
C52 C113 1.522(9) . ?
C52 C114 1.534(9) . ?
C61 C62 1.528(11) . ?
C62 C119 1.463(12) . ?
C62 C121 1.468(11) . ?
C62 C116 1.472(13) . ?
C62 C117 1.489(13) . ?
C62 C118 1.532(14) . ?
C62 C120 1.548(13) . ?
C71 C72 1.509(12) . ?
C71 H79 0.9900 . ?
C71 H80 0.9900 . ?
C72 C73 1.500(13) . ?
C72 H81 0.9900 . ?
C72 H82 0.9900 . ?
C73 C74 1.461(13) . ?
C73 H83 0.9900 . ?
C73 H84 0.9900 . ?
C74 H85 0.9900 . ?
C74 H86 0.9900 . ?
C101 H16 0.9800 . ?
C101 H17 0.9800 . ?
C101 H18 0.9800 . ?
C102 H19 0.9800 . ?
C102 H20 0.9800 . ?
C102 H21 0.9800 . ?
C103 H22 0.9800 . ?
C103 H23 0.9800 . ?
C103 H24 0.9800 . ?
C104 H25 0.9800 . ?
C104 H26 0.9800 . ?
C104 H27 0.9800 . ?
C105 H28 0.9800 . ?
C105 H29 0.9800 . ?
C105 H30 0.9800 . ?
C106 H31 0.9800 . ?
C106 H32 0.9800 . ?
C106 H33 0.9800 . ?
C107 H34 0.9800 . ?
C107 H35 0.9800 . ?
C107 H36 0.9800 . ?
C108 H37 0.9800 . ?
C108 H38 0.9800 . ?
C108 H39 0.9800 . ?
C109 H40 0.9800 . ?
C109 H41 0.9800 . ?
C109 H42 0.9800 . ?
C110 H43 0.9800 . ?
C110 H44 0.9800 . ?
C110 H45 0.9800 . ?
C111 H46 0.9800 . ?
C111 H47 0.9800 . ?
C111 H48 0.9800 . ?
C112 H49 0.9800 . ?
C112 H50 0.9800 . ?
C112 H51 0.9800 . ?
C113 H52 0.9800 . ?
C113 H53 0.9800 . ?
C113 H54 0.9800 . ?
C114 H55 0.9800 . ?
C114 H56 0.9800 . ?
C114 H57 0.9800 . ?
C115 H58 0.9800 . ?
C115 H59 0.9800 . ?
C115 H60 0.9800 . ?
C116 H61 0.9800 . ?
C116 H62 0.9800 . ?
C116 H63 0.9800 . ?
C117 H64 0.9800 . ?
C117 H65 0.9800 . ?
C117 H66 0.9800 . ?
C118 H67 0.9800 . ?
C118 H68 0.9800 . ?
C118 H69 0.9800 . ?
C119 H70 0.9800 . ?
C119 H71 0.9800 . ?
C119 H72 0.9800 . ?
C120 H73 0.9800 . ?
C120 H74 0.9800 . ?
C120 H75 0.9800 . ?
C121 H76 0.9800 . ?
C121 H77 0.9800 . ?
C121 H78 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Tb1 O11 C1 75.5(3) . . . . ?
O9 Tb1 O11 C1 -77.9(3) . . . . ?
O10 Tb1 O11 C1 -135.5(3) . . . . ?
O8 Tb1 O11 C1 -6.7(4) . . . . ?
O32 Tb1 O11 C1 -152.5(4) . . . . ?
O12 Tb1 O11 C1 -1.3(3) . . . . ?
O31 Tb1 O11 C1 153.5(4) . . . . ?
O22 Tb1 O11 C1 96.6(4) . . . . ?
C2 Tb1 O11 C1 85.4(4) . . . . ?
C3 Tb1 O11 C1 -180.0(4) . . . . ?
O21 Tb1 O12 C1 -91.2(3) . . . . ?
O9 Tb1 O12 C1 96.7(3) . . . . ?
O10 Tb1 O12 C1 139.3(3) . . . . ?
O8 Tb1 O12 C1 176.8(3) . . . . ?
O11 Tb1 O12 C1 1.3(3) . . . . ?
O32 Tb1 O12 C1 33.0(4) . . . . ?
O31 Tb1 O12 C1 -29.0(4) . . . . ?
O22 Tb1 O12 C1 -121.0(3) . . . . ?
C2 Tb1 O12 C1 -104.9(3) . . . . ?
C3 Tb1 O12 C1 2.9(4) . . . . ?
O9 Tb1 O21 C2 -132.4(4) . . . . ?
O10 Tb1 O21 C2 -1.6(4) . . . . ?
O8 Tb1 O21 C2 -75.4(4) . . . . ?
O11 Tb1 O21 C2 158.6(4) . . . . ?
O32 Tb1 O21 C2 96.3(4) . . . . ?
O12 Tb1 O21 C2 -148.7(4) . . . . ?
O31 Tb1 O21 C2 79.9(4) . . . . ?
O22 Tb1 O21 C2 -1.7(3) . . . . ?
C3 Tb1 O21 C2 88.0(4) . . . . ?
C1 Tb1 O21 C2 -175.6(4) . . . . ?
O21 Tb1 O22 C2 1.8(3) . . . . ?
O9 Tb1 O22 C2 146.3(3) . . . . ?
O10 Tb1 O22 C2 -178.2(4) . . . . ?
O8 Tb1 O22 C2 100.0(4) . . . . ?
O11 Tb1 O22 C2 -25.0(4) . . . . ?
O32 Tb1 O22 C2 -115.5(4) . . . . ?
O12 Tb1 O22 C2 39.0(4) . . . . ?
O31 Tb1 O22 C2 -82.6(4) . . . . ?
C3 Tb1 O22 C2 -97.7(4) . . . . ?
C1 Tb1 O22 C2 9.6(4) . . . . ?
O21 Tb1 O31 C3 161.7(4) . . . . ?
O9 Tb1 O31 C3 0.3(4) . . . . ?
O10 Tb1 O31 C3 -73.0(4) . . . . ?
O8 Tb1 O31 C3 -138.7(4) . . . . ?
O11 Tb1 O31 C3 76.1(4) . . . . ?
O32 Tb1 O31 C3 -1.7(3) . . . . ?
O12 Tb1 O31 C3 100.2(4) . . . . ?
O22 Tb1 O31 C3 -143.9(4) . . . . ?
C2 Tb1 O31 C3 -170.7(4) . . . . ?
C1 Tb1 O31 C3 87.7(4) . . . . ?
O21 Tb1 O32 C3 -18.7(4) . . . . ?
O9 Tb1 O32 C3 -176.7(4) . . . . ?
O10 Tb1 O32 C3 103.8(4) . . . . ?
O8 Tb1 O32 C3 146.9(4) . . . . ?
O11 Tb1 O32 C3 -85.6(4) . . . . ?
O12 Tb1 O32 C3 -111.4(4) . . . . ?
O31 Tb1 O32 C3 1.7(3) . . . . ?
O22 Tb1 O32 C3 43.3(4) . . . . ?
C2 Tb1 O32 C3 14.5(4) . . . . ?
C1 Tb1 O32 C3 -97.4(4) . . . . ?
Tb1 O11 C1 O12 2.3(5) . . . . ?
Tb1 O11 C1 C11 -175.3(4) . . . . ?
Tb1 O12 C1 O11 -2.3(5) . . . . ?
Tb1 O12 C1 C11 175.4(4) . . . . ?
O21 Tb1 C1 O11 -100.0(3) . . . . ?
O9 Tb1 C1 O11 99.3(3) . . . . ?
O10 Tb1 C1 O11 93.2(6) . . . . ?
O8 Tb1 C1 O11 174.5(3) . . . . ?
O32 Tb1 C1 O11 26.4(3) . . . . ?
O12 Tb1 C1 O11 177.6(5) . . . . ?
O31 Tb1 C1 O11 -26.4(3) . . . . ?
O22 Tb1 C1 O11 -106.4(3) . . . . ?
C2 Tb1 C1 O11 -102.1(3) . . . . ?
C3 Tb1 C1 O11 0.0(4) . . . . ?
O21 Tb1 C1 O12 82.3(3) . . . . ?
O9 Tb1 C1 O12 -78.3(3) . . . . ?
O10 Tb1 C1 O12 -84.4(6) . . . . ?
O8 Tb1 C1 O12 -3.2(3) . . . . ?
O11 Tb1 C1 O12 -177.6(5) . . . . ?
O32 Tb1 C1 O12 -151.3(3) . . . . ?
O31 Tb1 C1 O12 156.0(3) . . . . ?
O22 Tb1 C1 O12 76.0(4) . . . . ?
C2 Tb1 C1 O12 80.3(3) . . . . ?
C3 Tb1 C1 O12 -177.6(3) . . . . ?
Tb1 O22 C2 O21 -2.9(5) . . . . ?
Tb1 O22 C2 C21 178.1(5) . . . . ?
Tb1 O21 C2 O22 3.1(6) . . . . ?
Tb1 O21 C2 C21 -177.9(5) . . . . ?
O21 Tb1 C2 O22 -176.9(6) . . . . ?
O9 Tb1 C2 O22 -69.9(6) . . . . ?
O10 Tb1 C2 O22 1.8(4) . . . . ?
O8 Tb1 C2 O22 -74.8(4) . . . . ?
O11 Tb1 C2 O22 160.7(3) . . . . ?
O32 Tb1 C2 O22 79.6(4) . . . . ?
O12 Tb1 C2 O22 -146.4(3) . . . . ?
O31 Tb1 C2 O22 90.1(4) . . . . ?
C3 Tb1 C2 O22 86.0(4) . . . . ?
C1 Tb1 C2 O22 -172.4(3) . . . . ?
O9 Tb1 C2 O21 107.0(5) . . . . ?
O10 Tb1 C2 O21 178.7(3) . . . . ?
O8 Tb1 C2 O21 102.1(4) . . . . ?
O11 Tb1 C2 O21 -22.4(4) . . . . ?
O32 Tb1 C2 O21 -103.6(4) . . . . ?
O12 Tb1 C2 O21 30.5(4) . . . . ?
O31 Tb1 C2 O21 -93.0(4) . . . . ?
O22 Tb1 C2 O21 176.9(6) . . . . ?
C3 Tb1 C2 O21 -97.1(4) . . . . ?
C1 Tb1 C2 O21 4.5(4) . . . . ?
Tb1 O31 C3 O32 2.9(6) . . . . ?
Tb1 O31 C3 C31 -175.1(5) . . . . ?
Tb1 O32 C3 O31 -3.0(6) . . . . ?
Tb1 O32 C3 C31 175.0(5) . . . . ?
O21 Tb1 C3 O31 -18.2(4) . . . . ?
O9 Tb1 C3 O31 -179.8(4) . . . . ?
O10 Tb1 C3 O31 105.6(4) . . . . ?
O8 Tb1 C3 O31 100.2(6) . . . . ?
O11 Tb1 C3 O31 -96.9(4) . . . . ?
O32 Tb1 C3 O31 177.0(6) . . . . ?
O12 Tb1 C3 O31 -98.2(4) . . . . ?
O22 Tb1 C3 O31 35.1(4) . . . . ?
C2 Tb1 C3 O31 9.0(4) . . . . ?
C1 Tb1 C3 O31 -96.9(4) . . . . ?
O21 Tb1 C3 O32 164.8(4) . . . . ?
O9 Tb1 C3 O32 3.2(4) . . . . ?
O10 Tb1 C3 O32 -71.4(4) . . . . ?
O8 Tb1 C3 O32 -76.9(6) . . . . ?
O11 Tb1 C3 O32 86.1(4) . . . . ?
O12 Tb1 C3 O32 84.8(4) . . . . ?
O31 Tb1 C3 O32 -177.0(6) . . . . ?
O22 Tb1 C3 O32 -141.9(4) . . . . ?
C2 Tb1 C3 O32 -168.0(4) . . . . ?
C1 Tb1 C3 O32 86.1(4) . . . . ?
O11 C1 C11 C12 -0.6(8) . . . . ?
O12 C1 C11 C12 -178.1(5) . . . . ?
O11 C1 C11 C16 177.4(5) . . . . ?
O12 C1 C11 C16 -0.1(8) . . . . ?
C17 N1 C12 C13 15.0(11) . . . . ?
C17 N1 C12 C11 -165.4(7) . . . . ?
C16 C11 C12 N1 175.5(5) . . . . ?
C1 C11 C12 N1 -6.4(8) . . . . ?
C16 C11 C12 C13 -5.0(8) . . . . ?
C1 C11 C12 C13 173.1(5) . . . . ?
N1 C12 C13 C14 -179.1(6) . . . . ?
C11 C12 C13 C14 1.3(9) . . . . ?
C12 C13 C14 C15 2.0(10) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C14 C15 C16 N4 179.6(5) . . . . ?
C14 C15 C16 C11 -2.3(9) . . . . ?
C41 N4 C16 C15 -34.0(9) . . . . ?
C41 N4 C16 C11 147.9(6) . . . . ?
C12 C11 C16 C15 5.5(8) . . . . ?
C1 C11 C16 C15 -172.5(5) . . . . ?
C12 C11 C16 N4 -176.4(5) . . . . ?
C1 C11 C16 N4 5.5(8) . . . . ?
C12 N1 C17 O1 -7.0(12) . . . . ?
C12 N1 C17 C18 171.9(7) . . . . ?
O1 C17 C18 C101 117.0(8) . . . . ?
N1 C17 C18 C101 -61.9(8) . . . . ?
O1 C17 C18 C103 -4.1(11) . . . . ?
N1 C17 C18 C103 177.0(7) . . . . ?
O1 C17 C18 C102 -120.8(8) . . . . ?
N1 C17 C18 C102 60.3(9) . . . . ?
O22 C2 C21 C22 -176.4(6) . . . . ?
O21 C2 C21 C22 4.6(9) . . . . ?
O22 C2 C21 C26 2.7(9) . . . . ?
O21 C2 C21 C26 -176.3(6) . . . . ?
C27 N2 C22 C23 13.0(11) . . . . ?
C27 N2 C22 C21 -169.0(7) . . . . ?
C26 C21 C22 C23 -0.8(10) . . . . ?
C2 C21 C22 C23 178.3(6) . . . . ?
C26 C21 C22 N2 -178.8(6) . . . . ?
C2 C21 C22 N2 0.2(9) . . . . ?
N2 C22 C23 C24 177.6(6) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C22 C23 C24 C25 1.5(11) . . . . ?
C23 C24 C25 C26 -1.3(12) . . . . ?
C24 C25 C26 N5 174.3(7) . . . . ?
C24 C25 C26 C21 0.0(10) . . . . ?
C51 N5 C26 C25 6.3(11) . . . . ?
C51 N5 C26 C21 -179.4(6) . . . . ?
C22 C21 C26 C25 1.0(9) . . . . ?
C2 C21 C26 C25 -178.1(6) . . . . ?
C22 C21 C26 N5 -173.2(6) . . . . ?
C2 C21 C26 N5 7.7(9) . . . . ?
C22 N2 C27 O2 -1.1(12) . . . . ?
C22 N2 C27 C28 177.0(7) . . . . ?
O2 C27 C28 C105 -21.7(12) . . . . ?
N2 C27 C28 C105 160.2(9) . . . . ?
O2 C27 C28 C106 -143.9(7) . . . . ?
N2 C27 C28 C106 38.0(10) . . . . ?
O2 C27 C28 C104 99.3(9) . . . . ?
N2 C27 C28 C104 -78.8(9) . . . . ?
O31 C3 C31 C36 6.4(10) . . . . ?
O32 C3 C31 C36 -171.6(6) . . . . ?
O31 C3 C31 C32 -177.0(6) . . . . ?
C37 N3 C32 C33 -34.3(10) . . . . ?
C37 N3 C32 C31 148.2(7) . . . . ?
C36 C31 C32 C33 2.9(10) . . . . ?
C3 C31 C32 C33 -173.8(6) . . . . ?
C36 C31 C32 N3 -179.6(6) . . . . ?
C3 C31 C32 N3 3.6(9) . . . . ?
N3 C32 C33 C34 -178.8(6) . . . . ?
C31 C32 C33 C34 -1.3(10) . . . . ?
C32 C33 C34 C35 -1.6(11) . . . . ?
C33 C34 C35 C36 2.8(11) . . . . ?
C34 C35 C36 N6 175.8(6) . . . . ?
C34 C35 C36 C31 -1.0(10) . . . . ?
C61 N6 C36 C35 17.6(11) . . . . ?
C61 N6 C36 C31 -165.5(7) . . . . ?
C32 C31 C36 C35 -1.7(10) . . . . ?
C3 C31 C36 C35 174.9(6) . . . . ?
C32 C31 C36 N6 -178.6(6) . . . . ?
C3 C31 C36 N6 -1.9(10) . . . . ?
C32 N3 C37 O3 1.7(11) . . . . ?
C32 N3 C37 C38 -176.1(6) . . . . ?
O3 C37 C38 C108 -92.8(9) . . . . ?
N3 C37 C38 C108 85.0(8) . . . . ?
O3 C37 C38 C109 28.1(10) . . . . ?
N3 C37 C38 C109 -154.0(7) . . . . ?
O3 C37 C38 C107 149.8(7) . . . . ?
N3 C37 C38 C107 -32.4(8) . . . . ?
C16 N4 C41 O4 3.3(10) . . . . ?
C16 N4 C41 C42 -175.0(5) . . . . ?
O4 C41 C42 C110 -114.6(7) . . . . ?
N4 C41 C42 C110 63.7(7) . . . . ?
O4 C41 C42 C111 5.9(9) . . . . ?
N4 C41 C42 C111 -175.8(6) . . . . ?
O4 C41 C42 C112 126.3(7) . . . . ?
N4 C41 C42 C112 -55.5(7) . . . . ?
C26 N5 C51 O5 13.3(12) . . . . ?
C26 N5 C51 C52 -164.7(6) . . . . ?
O5 C51 C52 C115 60.7(9) . . . . ?
N5 C51 C52 C115 -121.2(6) . . . . ?
O5 C51 C52 C113 -175.7(7) . . . . ?
N5 C51 C52 C113 2.4(9) . . . . ?
O5 C51 C52 C114 -55.8(9) . . . . ?
N5 C51 C52 C114 122.2(7) . . . . ?
C36 N6 C61 O6 1.7(13) . . . . ?
C36 N6 C61 C62 -175.6(7) . . . . ?
O6 C61 C62 C119 142.7(12) . . . . ?
N6 C61 C62 C119 -39.9(13) . . . . ?
O6 C61 C62 C121 13.5(14) . . . . ?
N6 C61 C62 C121 -169.1(11) . . . . ?
O6 C61 C62 C116 -170.5(14) . . . . ?
N6 C61 C62 C116 7.0(15) . . . . ?
O6 C61 C62 C117 -39.6(15) . . . . ?
N6 C61 C62 C117 137.9(12) . . . . ?
O6 C61 C62 C118 71.7(15) . . . . ?
N6 C61 C62 C118 -110.8(13) . . . . ?
O6 C61 C62 C120 -99.9(12) . . . . ?
N6 C61 C62 C120 77.5(11) . . . . ?
C74 O7 C71 C72 -4.3(10) . . . . ?
O7 C71 C72 C73 -17.4(11) . . . . ?
C71 C72 C73 C74 32.4(12) . . . . ?
C71 O7 C74 C73 25.0(11) . . . . ?
C72 C73 C74 O7 -34.9(11) . . . . ?
