#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:15 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041133.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_7041133
loop_
_publ_author_name
'Zhang, Ru-Xia'
'Chang, Yi-Xin'
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Modulation of the relaxation dynamics of linear-shaped tetranuclear
 rare-earth clusters through utilizing different solvents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19117
_journal_page_last               19126
_journal_paper_doi               10.1039/c6dt03500k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C150 H120 N8 O24 Tb4, 6(C2 H3 N)'
_chemical_formula_sum            'C162 H138 N14 O24 Tb4'
_chemical_formula_weight         3300.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_date             2016-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.937(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.345(2)
_cell_length_b                   23.547(2)
_cell_length_c                   18.849(2)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7402.5(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9558
              2theta: -15.0187
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9558
              2theta: -15.0187
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9558
              2theta: -15.0187
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.034003
_diffrn_orient_matrix_UB_12      0.019144
_diffrn_orient_matrix_UB_13      -0.045522
_diffrn_orient_matrix_UB_21      -0.032338
_diffrn_orient_matrix_UB_22      -0.023554
_diffrn_orient_matrix_UB_23      0.014249
_diffrn_orient_matrix_UB_31      -0.025248
_diffrn_orient_matrix_UB_32      0.045604
_diffrn_orient_matrix_UB_33      0.018084
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.080
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3320
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.417
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0586P)²+44.7809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10552
_reflns_number_total             16987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041127--7041135.cif.
;
_cod_original_cell_volume        7402.4(14)
_cod_database_code               7041133
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3
2.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B)
2.b Aromatic/amide H refined with riding coordinates:
 O12(H12), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Tb1 Tb 0.97881(2) 0.92046(2) 0.97429(2) 0.02353(10) Uani 1 1 d .
Tb2 Tb 0.98073(2) 0.70965(2) 0.79666(2) 0.02649(11) Uani 1 1 d .
O1 O 0.9192(3) 1.0120(2) 0.9774(3) 0.0256(11) Uani 1 1 d .
O2 O 1.0515(3) 0.8349(2) 0.9977(3) 0.0296(12) Uani 1 1 d .
O3 O 1.1355(4) 0.6597(2) 0.9363(3) 0.0395(14) Uani 1 1 d .
H3 H 1.1269 0.6384 0.8992 0.059 Uiso 1 1 calc GR
O4 O 0.9944(3) 0.9215(2) 1.0997(3) 0.0305(12) Uani 1 1 d .
O5 O 0.8690(3) 0.8754(2) 0.9947(3) 0.0324(13) Uani 1 1 d .
O6 O 1.1053(3) 0.7341(2) 0.7839(3) 0.0335(13) Uani 1 1 d .
O7 O 0.9639(3) 0.7856(2) 0.7128(3) 0.0299(12) Uani 1 1 d .
O8 O 0.9317(3) 0.6409(2) 0.8609(3) 0.0355(14) Uani 1 1 d .
O9 O 0.8445(3) 0.7259(2) 0.7788(3) 0.0300(12) Uani 1 1 d .
O10 O 1.0591(3) 0.6229(2) 0.8024(3) 0.0329(13) Uani 1 1 d .
O11 O 0.9428(3) 0.6663(3) 0.6838(3) 0.0374(14) Uani 1 1 d .
O12 O 1.0620(3) 0.9353(2) 0.8892(3) 0.0338(13) Uani 1 1 d .
H12 H 1.0923 0.9691 0.9033 0.041 Uiso 1 1 calc R
N1 N 0.8655(4) 0.9408(3) 0.8659(3) 0.0249(14) Uani 1 1 d .
N2 N 0.9429(4) 0.8433(3) 0.8762(3) 0.0272(14) Uani 1 1 d .
N3 N 0.9883(4) 0.7937(3) 0.8848(3) 0.0254(14) Uani 1 1 d .
N4 N 1.0827(4) 0.7054(3) 0.9211(4) 0.0289(15) Uani 1 1 d .
C1 C 0.8213(5) 0.9882(3) 0.8663(4) 0.0268(17) Uani 1 1 d .
C2 C 0.8504(5) 1.0256(3) 0.9266(4) 0.0267(17) Uani 1 1 d .
C3 C 0.8067(5) 1.0740(3) 0.9293(4) 0.0289(17) Uani 1 1 d .
H3A H 0.8258 1.1001 0.9687 0.035 Uiso 1 1 calc R
C4 C 0.7349(5) 1.0860(4) 0.8755(5) 0.0345(19) Uani 1 1 d .
H4 H 0.7066 1.1199 0.8791 0.041 Uiso 1 1 calc R
C5 C 0.7050(5) 1.0500(3) 0.8186(5) 0.0314(18) Uani 1 1 d .
H5 H 0.6556 1.0582 0.7832 0.038 Uiso 1 1 calc R
C6 C 0.7485(5) 0.9996(3) 0.8121(4) 0.0290(17) Uani 1 1 d .
C7 C 0.7252(5) 0.9605(4) 0.7524(4) 0.0312(18) Uani 1 1 d .
H7 H 0.6779 0.9670 0.7136 0.037 Uiso 1 1 calc R
C8 C 0.7715(5) 0.9133(3) 0.7510(4) 0.0308(18) Uani 1 1 d .
H8 H 0.7572 0.8874 0.7108 0.037 Uiso 1 1 calc R
C9 C 0.8402(4) 0.9039(3) 0.8101(4) 0.0261(17) Uani 1 1 d .
C10 C 0.8871(4) 0.8512(3) 0.8160(4) 0.0275(17) Uani 1 1 d .
H10 H 0.8766 0.8242 0.7771 0.033 Uiso 1 1 calc R
C11 C 1.0418(4) 0.7953(3) 0.9499(4) 0.0270(17) Uani 1 1 d .
C12 C 1.0983(5) 0.7449(3) 0.9689(4) 0.0262(17) Uani 1 1 d .
C13 C 1.1673(5) 0.7464(4) 1.0357(5) 0.040(2) Uani 1 1 d .
H13A H 1.1643 0.7139 1.0673 0.060 Uiso 1 1 calc GR
H13B H 1.1659 0.7817 1.0629 0.060 Uiso 1 1 calc GR
H13C H 1.2174 0.7446 1.0213 0.060 Uiso 1 1 calc GR
C14 C 1.0581(5) 0.9570(4) 1.2408(5) 0.039(2) Uani 1 1 d .
H14 H 1.0921 0.9528 1.2094 0.047 Uiso 1 1 calc R
C15 C 1.0864(5) 0.9835(4) 1.3077(5) 0.038(2) Uani 1 1 d .
H15 H 1.1405 0.9961 1.3227 0.046 Uiso 1 1 calc R
C16 C 1.0374(6) 0.9921(4) 1.3536(5) 0.049(2) Uani 1 1 d .
H16 H 1.0567 1.0116 1.3992 0.059 Uiso 1 1 calc R
C17 C 0.9601(6) 0.9718(4) 1.3318(5) 0.043(2) Uani 1 1 d .
H17 H 0.9262 0.9765 1.3633 0.052 Uiso 1 1 calc R
C18 C 0.9312(5) 0.9446(4) 1.2649(5) 0.037(2) Uani 1 1 d .
H18 H 0.8773 0.9315 1.2503 0.044 Uiso 1 1 calc R
C19 C 0.9804(5) 0.9361(3) 1.2185(4) 0.0284(17) Uani 1 1 d .
C20 C 0.9503(5) 0.9120(3) 1.1423(4) 0.0303(18) Uani 1 1 d .
C21 C 0.8778(5) 0.8827(4) 1.1214(5) 0.041(2) Uani 1 1 d .
H21 H 0.8531 0.8726 1.1588 0.049 Uiso 1 1 calc R
C22 C 0.8393(5) 0.8675(4) 1.0489(5) 0.036(2) Uani 1 1 d .
C23 C 0.7557(5) 0.8432(4) 1.0278(5) 0.0338(19) Uani 1 1 d .
C24 C 0.7122(5) 0.8338(4) 1.0785(5) 0.038(2) Uani 1 1 d .
H24 H 0.7364 0.8405 1.1294 0.046 Uiso 1 1 calc R
C25 C 0.6339(6) 0.8148(4) 1.0551(6) 0.046(2) Uani 1 1 d .
H25 H 0.6049 0.8085 1.0904 0.055 Uiso 1 1 calc R
C26 C 0.5971(6) 0.8048(4) 0.9815(5) 0.044(2) Uani 1 1 d .
H26 H 0.5433 0.7915 0.9660 0.053 Uiso 1 1 calc R
C27 C 0.6402(6) 0.8145(5) 0.9307(6) 0.057(3) Uani 1 1 d .
H27 H 0.6161 0.8080 0.8797 0.069 Uiso 1 1 calc R
C28 C 0.7178(6) 0.8337(5) 0.9544(5) 0.049(3) Uani 1 1 d .
H28 H 0.7464 0.8407 0.9189 0.059 Uiso 1 1 calc R
C29 C 1.2608(5) 0.7804(4) 0.7021(5) 0.042(2) Uani 1 1 d .
H29 H 1.2336 0.8081 0.6675 0.051 Uiso 1 1 calc R
C30 C 1.3419(6) 0.7705(5) 0.7115(6) 0.055(3) Uani 1 1 d .
H30 H 1.3699 0.7921 0.6839 0.065 Uiso 1 1 calc R
C31 C 1.3819(5) 0.7305(5) 0.7597(6) 0.052(3) Uani 1 1 d .
H31 H 1.4372 0.7238 0.7652 0.062 Uiso 1 1 calc R
C32 C 1.3417(5) 0.6993(4) 0.8007(5) 0.045(2) Uani 1 1 d .
H32 H 1.3693 0.6712 0.8343 0.054 Uiso 1 1 calc R
C33 C 1.2613(5) 0.7093(4) 0.7925(5) 0.039(2) Uani 1 1 d .
H33 H 1.2342 0.6880 0.8210 0.046 Uiso 1 1 calc R
C34 C 1.2190(5) 0.7502(4) 0.7430(5) 0.0347(19) Uani 1 1 d .
C35 C 1.1316(5) 0.7581(3) 0.7354(5) 0.0308(18) Uani 1 1 d .
C36 C 1.0837(5) 0.7898(4) 0.6766(4) 0.0337(19) Uani 1 1 d .
H36 H 1.1075 0.8035 0.6401 0.040 Uiso 1 1 calc R
C37 C 1.0029(5) 0.8025(3) 0.6689(4) 0.0290(18) Uani 1 1 d .
C38 C 0.9570(5) 0.8378(4) 0.6048(4) 0.0333(19) Uani 1 1 d .
C39 C 0.9935(6) 0.8681(4) 0.5604(5) 0.046(2) Uani 1 1 d .
H39 H 1.0504 0.8680 0.5712 0.055 Uiso 1 1 calc R
C40 C 0.9490(6) 0.8986(5) 0.5004(5) 0.054(3) Uani 1 1 d .
H40 H 0.9751 0.9198 0.4709 0.065 Uiso 1 1 calc R
C41 C 0.8668(7) 0.8981(4) 0.4837(5) 0.050(3) Uani 1 1 d .
H41 H 0.8357 0.9182 0.4418 0.060 Uiso 1 1 calc R
C42 C 0.8298(6) 0.8686(4) 0.5274(6) 0.049(2) Uani 1 1 d .
H42 H 0.7729 0.8683 0.5159 0.058 Uiso 1 1 calc R
C43 C 0.8741(5) 0.8393(4) 0.5878(5) 0.042(2) Uani 1 1 d .
H43 H 0.8476 0.8197 0.6184 0.050 Uiso 1 1 calc R
C44 C 0.9332(5) 0.5270(4) 0.8945(5) 0.037(2) Uani 1 1 d .
H44 H 0.9767 0.5413 0.8784 0.045 Uiso 1 1 calc R
C45 C 0.9371(7) 0.4723(4) 0.9235(6) 0.055(3) Uani 1 1 d .
H45 H 0.9825 0.4490 0.9260 0.066 Uiso 1 1 calc R
C46 C 0.8746(8) 0.4523(4) 0.9486(5) 0.061(3) Uani 1 1 d .
H46 H 0.8782 0.4155 0.9700 0.074 Uiso 1 1 calc R
C47 C 0.8074(8) 0.4846(5) 0.9431(6) 0.061(3) Uani 1 1 d .
H47 H 0.7642 0.4698 0.9592 0.074 Uiso 1 1 calc R
C48 C 0.8025(6) 0.5393(4) 0.9137(5) 0.047(2) Uani 1 1 d .
H48 H 0.7562 0.5618 0.9105 0.056 Uiso 1 1 calc R
C49 C 0.8658(5) 0.5610(4) 0.8890(5) 0.036(2) Uani 1 1 d .
C50 C 0.8637(5) 0.6181(3) 0.8550(4) 0.0312(18) Uani 1 1 d .
C51 C 0.7906(5) 0.6426(3) 0.8184(4) 0.0313(18) Uani 1 1 d .
H51 H 0.7426 0.6226 0.8169 0.038 Uiso 1 1 calc R
C52 C 0.7849(5) 0.6953(3) 0.7837(4) 0.0309(18) Uani 1 1 d .
C53 C 0.7042(5) 0.7205(3) 0.7482(4) 0.0292(18) Uani 1 1 d .
C54 C 0.6398(5) 0.6870(4) 0.7074(5) 0.038(2) Uani 1 1 d .
H54 H 0.6467 0.6473 0.7028 0.046 Uiso 1 1 calc R
C55 C 0.5662(5) 0.7120(4) 0.6738(5) 0.040(2) Uani 1 1 d .
H55 H 0.5233 0.6895 0.6454 0.048 Uiso 1 1 calc R
C56 C 0.5553(5) 0.7688(4) 0.6815(5) 0.044(2) Uani 1 1 d .
H56 H 0.5047 0.7856 0.6590 0.053 Uiso 1 1 calc R
C57 C 0.6196(5) 0.8027(4) 0.7232(5) 0.042(2) Uani 1 1 d .
H57 H 0.6125 0.8422 0.7292 0.051 Uiso 1 1 calc R
C58 C 0.6910(5) 0.7779(4) 0.7541(5) 0.039(2) Uani 1 1 d .
H58 H 0.7341 0.8009 0.7811 0.047 Uiso 1 1 calc R
C59 C 1.1528(5) 0.5254(4) 0.8477(5) 0.037(2) Uani 1 1 d .
H59 H 1.1208 0.5377 0.8785 0.044 Uiso 1 1 calc R
C60 C 1.2101(6) 0.4825(4) 0.8728(6) 0.046(2) Uani 1 1 d .
H60 H 1.2178 0.4666 0.9206 0.056 Uiso 1 1 calc R
C61 C 1.2555(6) 0.4634(4) 0.8269(6) 0.048(2) Uani 1 1 d .
H61 H 1.2933 0.4337 0.8428 0.058 Uiso 1 1 calc R
C62 C 1.2453(6) 0.4877(4) 0.7585(6) 0.048(2) Uani 1 1 d .
H62 H 1.2766 0.4747 0.7277 0.058 Uiso 1 1 calc R
C63 C 1.1896(5) 0.5313(4) 0.7336(5) 0.043(2) Uani 1 1 d .
H63 H 1.1839 0.5480 0.6866 0.052 Uiso 1 1 calc R
C64 C 1.1420(5) 0.5503(4) 0.7786(5) 0.037(2) Uani 1 1 d .
C65 C 1.0784(5) 0.5938(4) 0.7527(5) 0.0320(19) Uani 1 1 d .
C66 C 1.0412(5) 0.5994(4) 0.6774(5) 0.038(2) Uani 1 1 d .
H66 H 1.0625 0.5777 0.6447 0.045 Uiso 1 1 calc R
C67 C 0.9748(5) 0.6344(4) 0.6456(5) 0.036(2) Uani 1 1 d .
C68 C 0.9407(5) 0.6368(4) 0.5646(5) 0.043(2) Uani 1 1 d .
C69 C 0.9510(6) 0.5942(5) 0.5162(6) 0.058(3) Uani 1 1 d .
H69 H 0.9818 0.5615 0.5353 0.069 Uiso 1 1 calc R
C70 C 0.9171(8) 0.5992(7) 0.4413(6) 0.075(4) Uani 1 1 d .
H70 H 0.9249 0.5701 0.4091 0.090 Uiso 1 1 calc R
C71 C 0.8718(7) 0.6465(7) 0.4129(6) 0.078(4) Uani 1 1 d .
H71 H 0.8484 0.6497 0.3611 0.094 Uiso 1 1 calc R
C72 C 0.8603(6) 0.6892(6) 0.4591(6) 0.064(3) Uani 1 1 d .
H72 H 0.8292 0.7216 0.4394 0.077 Uiso 1 1 calc R
C73 C 0.8947(5) 0.6844(5) 0.5351(5) 0.047(2) Uani 1 1 d .
H73 H 0.8869 0.7137 0.5671 0.057 Uiso 1 1 calc R
C74 C 1.0817(5) 0.9117(4) 0.8257(5) 0.036(2) Uani 1 1 d .
H74A H 1.0897 0.9429 0.7933 0.043 Uiso 1 1 calc R
H74B H 1.0365 0.8881 0.7973 0.043 Uiso 1 1 calc R
C75 C 1.1562(6) 0.8761(4) 0.8478(6) 0.051(3) Uani 1 1 d .
H75A H 1.1994 0.8980 0.8808 0.077 Uiso 1 1 calc GR
H75B H 1.1721 0.8651 0.8036 0.077 Uiso 1 1 calc GR
H75C H 1.1457 0.8419 0.8733 0.077 Uiso 1 1 calc GR
N5 N 0.8962(14) 0.6379(7) 0.0701(9) 0.179(10) Uani 1 1 d .
C76 C 0.8893(10) 0.6715(7) 0.0290(8) 0.086(5) Uani 1 1 d .
C77 C 0.8703(9) 0.7234(6) -0.0064(8) 0.082(4) Uani 1 1 d .
H77A H 0.8130 0.7310 -0.0146 0.124 Uiso 1 1 calc GR
H77B H 0.8831 0.7223 -0.0539 0.124 Uiso 1 1 calc GR
H77C H 0.9015 0.7535 0.0244 0.124 Uiso 1 1 calc GR
N6 N 0.3200(8) 0.3653(7) -0.0128(7) 0.112(5) Uani 1 1 d .
C78 C 0.3611(8) 0.3520(6) 0.0437(8) 0.071(4) Uani 1 1 d .
C79 C 0.4124(7) 0.3341(5) 0.1140(7) 0.069(3) Uani 1 1 d .
H79A H 0.3822 0.3095 0.1387 0.103 Uiso 1 1 calc GR
H79B H 0.4318 0.3675 0.1448 0.103 Uiso 1 1 calc GR
H79C H 0.4582 0.3130 0.1063 0.103 Uiso 1 1 calc GR
N7 N 0.2168(6) 0.0015(4) -0.0846(6) 0.062(2) Uani 1 1 d .
C80 C 0.2702(8) 0.0121(5) -0.0360(7) 0.060(3) Uani 1 1 d .
C81 C 0.3365(9) 0.0285(6) 0.0258(9) 0.093(5) Uani 1 1 d .
H81A H 0.3808 0.0423 0.0076 0.140 Uiso 1 1 calc GR
H81B H 0.3543 -0.0043 0.0580 0.140 Uiso 1 1 calc GR
H81C H 0.3191 0.0588 0.0536 0.140 Uiso 1 1 calc GR
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
O1 Tb1 Tb1 35.57(12) 3_777 3_777
O1 Tb1 Tb1 35.05(12) . 3_777
O1 Tb1 O1 70.62(19) 3_777 .
O1 Tb1 O12 69.23(18) 3_777 .
O1 Tb1 O12 102.83(18) . .
O1 Tb1 N1 66.05(19) . .
O1 Tb1 N1 122.05(19) 3_777 .
O1 Tb1 N2 140.12(19) 3_777 .
O1 Tb1 N2 129.66(19) . .
O2 Tb1 Tb1 136.31(13) . 3_777
O2 Tb1 O1 167.74(17) . .
O2 Tb1 O1 101.42(18) . 3_777
O2 Tb1 O12 82.21(18) . .
O2 Tb1 N1 125.9(2) . .
O2 Tb1 N2 62.41(19) . .
O4 Tb1 Tb1 76.88(14) . 3_777
O4 Tb1 O1 83.99(18) . .
O4 Tb1 O1 74.53(18) . 3_777
O4 Tb1 O2 84.87(19) . .
O4 Tb1 O12 138.00(19) . .
O4 Tb1 N1 133.70(19) . .
O4 Tb1 N2 133.58(19) . .
O5 Tb1 Tb1 120.70(14) . 3_777
O5 Tb1 O1 144.10(18) . 3_777
O5 Tb1 O1 91.62(19) . .
O5 Tb1 O2 89.94(19) . .
O5 Tb1 O4 72.71(19) . .
O5 Tb1 O12 146.59(19) . .
O5 Tb1 N1 73.7(2) . .
O5 Tb1 N2 75.2(2) . .
O12 Tb1 Tb1 85.47(13) . 3_777
O12 Tb1 N1 84.77(19) . .
O12 Tb1 N2 72.42(19) . .
N1 Tb1 Tb1 94.17(15) . 3_777
N1 Tb1 N2 63.6(2) . .
N2 Tb1 Tb1 149.40(14) . 3_777
O6 Tb2 O7 71.83(18) . .
O6 Tb2 O8 135.68(19) . .
O6 Tb2 O9 152.38(19) . .
O6 Tb2 O10 71.79(19) . .
O6 Tb2 N3 89.5(2) . .
O6 Tb2 N4 70.7(2) . .
O7 Tb2 O10 129.17(18) . .
O7 Tb2 N3 79.83(19) . .
O7 Tb2 N4 125.6(2) . .
O8 Tb2 O7 152.41(19) . .
O8 Tb2 O9 71.71(19) . .
O8 Tb2 O10 70.84(19) . .
O8 Tb2 N3 99.3(2) . .
O8 Tb2 N4 75.6(2) . .
O9 Tb2 O7 81.02(18) . .
O9 Tb2 O10 132.50(18) . .
O9 Tb2 N3 80.59(19) . .
O9 Tb2 N4 124.5(2) . .
O10 Tb2 N3 133.53(19) . .
O10 Tb2 N4 71.7(2) . .
O11 Tb2 O6 93.0(2) . .
O11 Tb2 O7 76.3(2) . .
O11 Tb2 O8 96.9(2) . .
O11 Tb2 O9 85.24(19) . .
O11 Tb2 O10 71.47(19) . .
O11 Tb2 N3 153.8(2) . .
O11 Tb2 N4 142.8(2) . .
N4 Tb2 N3 62.0(2) . .
Tb1 O1 Tb1 109.38(19) 3_777 .
C2 O1 Tb1 122.4(4) . 3_777
C2 O1 Tb1 120.1(4) . .
C11 O2 Tb1 122.3(5) . .
N4 O3 H3 109.5 . .
C20 O4 Tb1 136.5(5) . .
C22 O5 Tb1 137.2(5) . .
C35 O6 Tb2 136.1(5) . .
C37 O7 Tb2 133.5(5) . .
C50 O8 Tb2 135.5(5) . .
C52 O9 Tb2 134.8(5) . .
C65 O10 Tb2 132.2(5) . .
C67 O11 Tb2 137.2(5) . .
Tb1 O12 H12 108.4 . .
C74 O12 Tb1 143.2(5) . .
C74 O12 H12 108.4 . .
C1 N1 Tb1 118.6(5) . .
C9 N1 Tb1 122.6(5) . .
C9 N1 C1 118.4(6) . .
N3 N2 Tb1 119.8(4) . .
C10 N2 Tb1 120.8(5) . .
C10 N2 N3 119.2(6) . .
N2 N3 Tb2 130.2(5) . .
C11 N3 Tb2 121.5(5) . .
C11 N3 N2 108.3(6) . .
O3 N4 Tb2 118.5(5) . .
C12 N4 Tb2 126.0(5) . .
C12 N4 O3 114.8(6) . .
N1 C1 C2 116.1(7) . .
N1 C1 C6 123.1(7) . .
C6 C1 C2 120.8(7) . .
O1 C2 C1 118.2(7) . .
O1 C2 C3 124.1(7) . .
C3 C2 C1 117.7(7) . .
C2 C3 H3A 119.0 . .
C2 C3 C4 121.9(8) . .
C4 C3 H3A 119.0 . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(8) . .
C5 C4 H4 119.4 . .
C4 C5 H5 120.3 . .
C4 C5 C6 119.5(8) . .
C6 C5 H5 120.3 . .
C1 C6 C5 118.8(7) . .
C1 C6 C7 116.9(7) . .
C7 C6 C5 124.2(7) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.8(7) . .
C8 C7 H7 120.1 . .
C7 C8 H8 120.6 . .
C7 C8 C9 118.9(7) . .
C9 C8 H8 120.6 . .
N1 C9 C8 122.8(7) . .
N1 C9 C10 115.6(7) . .
C8 C9 C10 121.5(7) . .
N2 C10 C9 117.1(7) . .
N2 C10 H10 121.4 . .
C9 C10 H10 121.4 . .
O2 C11 N3 126.9(7) . .
O2 C11 C12 117.0(7) . .
N3 C11 C12 116.1(7) . .
N4 C12 C11 114.0(7) . .
N4 C12 C13 125.8(7) . .
C13 C12 C11 120.1(7) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14 119.5 . .
C15 C14 C19 120.9(8) . .
C19 C14 H14 119.5 . .
C14 C15 H15 119.5 . .
C14 C15 C16 121.0(9) . .
C16 C15 H15 119.5 . .
C15 C16 H16 120.7 . .
C17 C16 C15 118.5(9) . .
C17 C16 H16 120.7 . .
C16 C17 H17 119.5 . .
C16 C17 C18 120.9(8) . .
C18 C17 H17 119.5 . .
C17 C18 H18 119.7 . .
C17 C18 C19 120.5(8) . .
C19 C18 H18 119.7 . .
C14 C19 C18 118.1(8) . .
C14 C19 C20 118.5(7) . .
C18 C19 C20 123.0(7) . .
O4 C20 C19 115.4(7) . .
O4 C20 C21 124.2(8) . .
C21 C20 C19 120.5(7) . .
C20 C21 H21 118.1 . .
C20 C21 C22 123.8(8) . .
C22 C21 H21 118.1 . .
O5 C22 C21 123.9(8) . .
O5 C22 C23 114.5(7) . .
C21 C22 C23 121.5(8) . .
C24 C23 C22 123.0(8) . .
C28 C23 C22 119.0(7) . .
C28 C23 C24 117.9(8) . .
C23 C24 H24 119.9 . .
C25 C24 C23 120.3(9) . .
C25 C24 H24 119.9 . .
C24 C25 H25 119.4 . .
C26 C25 C24 121.3(8) . .
C26 C25 H25 119.4 . .
C25 C26 H26 120.7 . .
C25 C26 C27 118.6(9) . .
C27 C26 H26 120.7 . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.8(10) . .
C28 C27 H27 120.1 . .
C23 C28 H28 118.9 . .
C27 C28 C23 122.3(9) . .
C27 C28 H28 118.9 . .
C30 C29 H29 119.7 . .
C30 C29 C34 120.5(9) . .
C34 C29 H29 119.7 . .
C29 C30 H30 119.5 . .
C31 C30 C29 120.9(9) . .
C31 C30 H30 119.5 . .
C30 C31 H31 120.1 . .
C30 C31 C32 119.9(9) . .
C32 C31 H31 120.1 . .
C31 C32 H32 120.2 . .
C33 C32 C31 119.7(9) . .
C33 C32 H32 120.2 . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.4(9) . .
C34 C33 H33 119.3 . .
C29 C34 C33 117.6(8) . .
C29 C34 C35 123.6(8) . .
C33 C34 C35 118.8(8) . .
O6 C35 C34 115.7(7) . .
O6 C35 C36 123.8(7) . .
C36 C35 C34 120.4(7) . .
C35 C36 H36 118.2 . .
C37 C36 C35 123.7(7) . .
C37 C36 H36 118.2 . .
O7 C37 C36 124.2(7) . .
O7 C37 C38 116.0(7) . .
C36 C37 C38 119.8(7) . .
C39 C38 C37 122.9(7) . .
C39 C38 C43 117.9(8) . .
C43 C38 C37 119.2(8) . .
C38 C39 H39 119.4 . .
C38 C39 C40 121.2(9) . .
C40 C39 H39 119.4 . .
C39 C40 H40 120.1 . .
C41 C40 C39 119.7(10) . .
C41 C40 H40 120.1 . .
C40 C41 H41 120.1 . .
C42 C41 C40 119.7(9) . .
C42 C41 H41 120.1 . .
C41 C42 H42 119.7 . .
C41 C42 C43 120.5(9) . .
C43 C42 H42 119.7 . .
C38 C43 H43 119.5 . .
C42 C43 C38 120.9(9) . .
C42 C43 H43 119.5 . .
C45 C44 H44 119.7 . .
C45 C44 C49 120.5(9) . .
C49 C44 H44 119.7 . .
C44 C45 H45 120.3 . .
C46 C45 C44 119.5(10) . .
C46 C45 H45 120.3 . .
C45 C46 H46 119.5 . .
C47 C46 C45 121.0(9) . .
C47 C46 H46 119.5 . .
C46 C47 H47 119.9 . .
C46 C47 C48 120.1(11) . .
C48 C47 H47 119.9 . .
C47 C48 H48 120.0 . .
C47 C48 C49 120.0(10) . .
C49 C48 H48 120.0 . .
C44 C49 C48 118.9(8) . .
C44 C49 C50 118.1(8) . .
C48 C49 C50 123.0(8) . .
O8 C50 C49 115.6(8) . .
O8 C50 C51 124.3(7) . .
C51 C50 C49 120.1(7) . .
C50 C51 H51 118.7 . .
C50 C51 C52 122.7(7) . .
C52 C51 H51 118.7 . .
O9 C52 C51 125.3(8) . .
O9 C52 C53 114.8(7) . .
C51 C52 C53 119.9(7) . .
C54 C53 C52 121.8(8) . .
C58 C53 C52 120.4(7) . .
C58 C53 C54 117.8(8) . .
C53 C54 H54 119.9 . .
C55 C54 C53 120.2(8) . .
C55 C54 H54 119.9 . .
C54 C55 H55 119.9 . .
C56 C55 C54 120.3(8) . .
C56 C55 H55 119.9 . .
C55 C56 H56 120.0 . .
C55 C56 C57 119.9(9) . .
C57 C56 H56 120.0 . .
C56 C57 H57 120.5 . .
C58 C57 C56 118.9(9) . .
C58 C57 H57 120.5 . .
C53 C58 H58 118.6 . .
C57 C58 C53 122.9(8) . .
C57 C58 H58 118.6 . .
C60 C59 H59 119.4 . .
C64 C59 H59 119.4 . .
C64 C59 C60 121.2(8) . .
C59 C60 H60 120.3 . .
C61 C60 C59 119.3(9) . .
C61 C60 H60 120.3 . .
C60 C61 H61 120.1 . .
C62 C61 C60 119.9(9) . .
C62 C61 H61 120.1 . .
C61 C62 H62 119.4 . .
C61 C62 C63 121.2(9) . .
C63 C62 H62 119.4 . .
C62 C63 H63 120.1 . .
C62 C63 C64 119.7(9) . .
C64 C63 H63 120.1 . .
C59 C64 C63 118.6(8) . .
C59 C64 C65 119.6(7) . .
C63 C64 C65 121.7(8) . .
O10 C65 C64 116.7(7) . .
O10 C65 C66 123.7(8) . .
C66 C65 C64 119.6(7) . .
C65 C66 H66 117.1 . .
C65 C66 C67 125.8(8) . .
C67 C66 H66 117.1 . .
O11 C67 C66 122.5(8) . .
O11 C67 C68 116.8(8) . .
C66 C67 C68 120.7(8) . .
C69 C68 C67 124.0(9) . .
C69 C68 C73 118.5(9) . .
C73 C68 C67 117.5(9) . .
C68 C69 H69 119.6 . .
C70 C69 C68 120.7(12) . .
C70 C69 H69 119.6 . .
C69 C70 H70 119.9 . .
C69 C70 C71 120.2(12) . .
C71 C70 H70 119.9 . .
C70 C71 H71 119.8 . .
C72 C71 C70 120.4(11) . .
C72 C71 H71 119.8 . .
C71 C72 H72 120.2 . .
C71 C72 C73 119.6(12) . .
C73 C72 H72 120.2 . .
C68 C73 H73 119.8 . .
C72 C73 C68 120.5(11) . .
C72 C73 H73 119.8 . .
O12 C74 H74A 109.3 . .
O12 C74 H74B 109.3 . .
O12 C74 C75 111.6(7) . .
H74A C74 H74B 108.0 . .
C75 C74 H74A 109.3 . .
C75 C74 H74B 109.3 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 C77 161(2) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N6 C78 C79 178.7(16) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N7 C80 C81 177.0(13) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.8885(8) 3_777
Tb1 O1 2.398(5) .
Tb1 O1 2.368(5) 3_777
Tb1 O2 2.352(5) .
Tb1 O4 2.304(5) .
Tb1 O5 2.303(5) .
Tb1 O12 2.459(5) .
Tb1 N1 2.462(6) .
Tb1 N2 2.544(7) .
Tb2 O6 2.312(5) .
Tb2 O7 2.351(5) .
Tb2 O8 2.318(5) .
Tb2 O9 2.324(5) .
Tb2 O10 2.440(5) .
Tb2 O11 2.287(6) .
Tb2 N3 2.563(6) .
Tb2 N4 2.522(7) .
O1 Tb1 2.367(5) 3_777
O1 C2 1.348(9) .
O2 C11 1.276(9) .
O3 H3 0.8400 .
O3 N4 1.391(8) .
O4 C20 1.271(9) .
O5 C22 1.276(10) .
O6 C35 1.263(9) .
O7 C37 1.270(9) .
O8 C50 1.273(9) .
O9 C52 1.283(9) .
O10 C65 1.277(9) .
O11 C67 1.270(10) .
O12 H12 0.9500 .
O12 C74 1.443(9) .
N1 C1 1.355(9) .
N1 C9 1.342(10) .
N2 N3 1.394(9) .
N2 C10 1.287(10) .
N3 C11 1.320(10) .
N4 C12 1.271(10) .
C1 C2 1.417(11) .
C1 C6 1.415(11) .
C2 C3 1.377(11) .
C3 H3A 0.9500 .
C3 C4 1.401(11) .
C4 H4 0.9500 .
C4 C5 1.354(12) .
C5 H5 0.9500 .
C5 C6 1.429(11) .
C6 C7 1.423(11) .
C7 H7 0.9500 .
C7 C8 1.375(11) .
C8 H8 0.9500 .
C8 C9 1.408(11) .
C9 C10 1.469(11) .
C10 H10 0.9500 .
C11 C12 1.517(11) .
C12 C13 1.481(11) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.371(12) .
C14 C19 1.387(12) .
C15 H15 0.9500 .
C15 C16 1.385(13) .
C16 H16 0.9500 .
C16 C17 1.376(14) .
C17 H17 0.9500 .
C17 C18 1.381(12) .
C18 H18 0.9500 .
C18 C19 1.393(11) .
C19 C20 1.499(11) .
C20 C21 1.393(12) .
C21 H21 0.9500 .
C21 C22 1.394(12) .
C22 C23 1.509(12) .
C23 C24 1.388(11) .
C23 C28 1.377(12) .
C24 H24 0.9500 .
C24 C25 1.383(12) .
C25 H25 0.9500 .
C25 C26 1.378(13) .
C26 H26 0.9500 .
C26 C27 1.387(13) .
C27 H27 0.9500 .
C27 C28 1.374(13) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.390(13) .
C29 C34 1.390(12) .
C30 H30 0.9500 .
C30 C31 1.360(14) .
C31 H31 0.9500 .
C31 C32 1.384(13) .
C32 H32 0.9500 .
C32 C33 1.380(12) .
C33 H33 0.9500 .
C33 C34 1.401(12) .
C34 C35 1.494(11) .
C35 C36 1.403(11) .
C36 H36 0.9500 .
C36 C37 1.401(11) .
C37 C38 1.501(11) .
C38 C39 1.379(12) .
C38 C43 1.385(11) .
C39 H39 0.9500 .
C39 C40 1.383(13) .
C40 H40 0.9500 .
C40 C41 1.373(14) .
C41 H41 0.9500 .
C41 C42 1.365(14) .
C42 H42 0.9500 .
C42 C43 1.372(13) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.393(12) .
C44 C49 1.397(12) .
C45 H45 0.9500 .
C45 C46 1.380(16) .
C46 H46 0.9500 .
C46 C47 1.372(16) .
C47 H47 0.9500 .
C47 C48 1.394(14) .
C48 H48 0.9500 .
C48 C49 1.401(12) .
C49 C50 1.486(12) .
C50 C51 1.391(12) .
C51 H51 0.9500 .
C51 C52 1.395(11) .
C52 C53 1.497(11) .
C53 C54 1.411(11) .
C53 C58 1.382(11) .
C54 H54 0.9500 .
C54 C55 1.390(12) .
C55 H55 0.9500 .
C55 C56 1.363(13) .
C56 H56 0.9500 .
C56 C57 1.422(13) .
C57 H57 0.9500 .
C57 C58 1.348(12) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.406(12) .
C59 C64 1.393(12) .
C60 H60 0.9500 .
C60 C61 1.394(13) .
C61 H61 0.9500 .
C61 C62 1.376(14) .
C62 H62 0.9500 .
C62 C63 1.398(13) .
C63 H63 0.9500 .
C63 C64 1.409(12) .
C64 C65 1.487(12) .
C65 C66 1.395(12) .
C66 H66 0.9500 .
C66 C67 1.410(12) .
C67 C68 1.479(12) .
C68 C69 1.399(14) .
C68 C73 1.400(14) .
C69 H69 0.9500 .
C69 C70 1.378(15) .
C70 H70 0.9500 .
C70 C71 1.384(19) .
C71 H71 0.9500 .
C71 C72 1.380(18) .
C72 H72 0.9500 .
C72 C73 1.397(13) .
C73 H73 0.9500 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C74 C75 1.499(13) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
N5 C76 1.090(18) .
C76 C77 1.39(2) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
N6 C78 1.150(16) .
C78 C79 1.443(18) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
N7 C80 1.136(14) .
C80 C81 1.447(18) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O10 0.84 1.92 2.654(8) 146.1 .
O12 H12 N7 0.95 2.24 3.026(11) 139.3 1_666
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
Tb1 O1 C2 C1 136.3(6) 3_777
Tb1 O1 C2 C1 -8.9(8) .
Tb1 O1 C2 C3 -43.2(9) 3_777
Tb1 O1 C2 C3 171.6(6) .
Tb1 O2 C11 N3 -5.1(10) .
Tb1 O2 C11 C12 173.8(4) .
Tb1 O4 C20 C19 -161.1(5) .
Tb1 O4 C20 C21 17.4(13) .
Tb1 O5 C22 C21 -7.5(14) .
Tb1 O5 C22 C23 169.0(5) .
Tb1 O12 C74 C75 -96.2(9) .
Tb1 N1 C1 C2 6.9(9) .
Tb1 N1 C1 C6 -170.5(6) .
Tb1 N1 C9 C8 174.6(6) .
Tb1 N1 C9 C10 -2.7(9) .
Tb1 N2 N3 Tb2 -174.7(3) .
Tb1 N2 N3 C11 4.7(7) .
Tb1 N2 C10 C9 -6.0(9) .
Tb2 O6 C35 C34 -163.6(6) .
Tb2 O6 C35 C36 15.5(13) .
Tb2 O7 C37 C36 -22.3(12) .
Tb2 O7 C37 C38 157.0(5) .
Tb2 O8 C50 C49 156.6(6) .
Tb2 O8 C50 C51 -21.9(12) .
Tb2 O9 C52 C51 15.0(12) .
Tb2 O9 C52 C53 -165.0(5) .
Tb2 O10 C65 C64 166.8(5) .
Tb2 O10 C65 C66 -15.9(12) .
Tb2 O11 C67 C66 24.4(13) .
Tb2 O11 C67 C68 -153.7(6) .
Tb2 N3 C11 O2 179.4(5) .
Tb2 N3 C11 C12 0.5(8) .
Tb2 N4 C12 C11 7.6(9) .
Tb2 N4 C12 C13 -168.5(6) .
O1 C2 C3 C4 -179.2(7) .
O2 C11 C12 N4 176.0(6) .
O2 C11 C12 C13 -7.5(10) .
O3 N4 C12 C11 177.9(6) .
O3 N4 C12 C13 1.7(11) .
O4 C20 C21 C22 -9.6(14) .
O5 C22 C23 C24 -177.4(8) .
O5 C22 C23 C28 -2.4(12) .
O6 C35 C36 C37 5.8(14) .
O7 C37 C38 C39 167.5(8) .
O7 C37 C38 C43 -14.2(12) .
O8 C50 C51 C52 0.2(13) .
O9 C52 C53 C54 139.5(8) .
O9 C52 C53 C58 -39.9(11) .
O10 C65 C66 C67 -4.3(14) .
O11 C67 C68 C69 -160.2(9) .
O11 C67 C68 C73 19.3(12) .
N1 C1 C2 O1 1.1(10) .
N1 C1 C2 C3 -179.4(7) .
N1 C1 C6 C5 178.2(7) .
N1 C1 C6 C7 -4.5(11) .
N1 C9 C10 N2 5.7(10) .
N2 N3 C11 O2 -0.1(10) .
N2 N3 C11 C12 -178.9(6) .
N3 N2 C10 C9 179.3(6) .
N3 C11 C12 N4 -5.0(10) .
N3 C11 C12 C13 171.5(7) .
C1 N1 C9 C8 2.1(11) .
C1 N1 C9 C10 -175.2(6) .
C1 C2 C3 C4 1.3(11) .
C1 C6 C7 C8 2.4(11) .
C2 C1 C6 C5 0.8(11) .
C2 C1 C6 C7 178.1(7) .
C2 C3 C4 C5 0.4(12) .
C3 C4 C5 C6 -1.5(12) .
C4 C5 C6 C1 0.9(11) .
C4 C5 C6 C7 -176.2(8) .
C5 C6 C7 C8 179.6(8) .
C6 C1 C2 O1 178.6(6) .
C6 C1 C2 C3 -1.9(11) .
C6 C7 C8 C9 1.6(12) .
C7 C8 C9 N1 -4.0(12) .
C7 C8 C9 C10 173.1(7) .
C8 C9 C10 N2 -171.7(7) .
C9 N1 C1 C2 179.8(7) .
C9 N1 C1 C6 2.3(11) .
C10 N2 N3 Tb2 0.1(9) .
C10 N2 N3 C11 179.4(7) .
C14 C15 C16 C17 2.2(14) .
C14 C19 C20 O4 -11.5(11) .
C14 C19 C20 C21 170.0(8) .
C15 C14 C19 C18 2.2(13) .
C15 C14 C19 C20 174.8(8) .
C15 C16 C17 C18 -1.6(14) .
C16 C17 C18 C19 1.3(14) .
C17 C18 C19 C14 -1.6(13) .
C17 C18 C19 C20 -173.9(8) .
C18 C19 C20 O4 160.8(8) .
C18 C19 C20 C21 -17.7(12) .
C19 C14 C15 C16 -2.5(14) .
C19 C20 C21 C22 168.8(8) .
C20 C21 C22 O5 4.9(15) .
C20 C21 C22 C23 -171.3(8) .
C21 C22 C23 C24 -0.8(13) .
C21 C22 C23 C28 174.2(9) .
C22 C23 C24 C25 175.9(8) .
C22 C23 C28 C27 -176.5(10) .
C23 C24 C25 C26 -0.1(15) .
C24 C23 C28 C27 -1.3(16) .
C24 C25 C26 C27 -0.4(15) .
C25 C26 C27 C28 0.0(16) .
C26 C27 C28 C23 0.8(18) .
C28 C23 C24 C25 0.9(14) .
C29 C30 C31 C32 -0.7(17) .
C29 C34 C35 O6 -169.5(8) .
C29 C34 C35 C36 11.3(13) .
C30 C29 C34 C33 -0.9(14) .
C30 C29 C34 C35 -179.4(9) .
C30 C31 C32 C33 -0.2(16) .
C31 C32 C33 C34 0.5(14) .
C32 C33 C34 C29 0.1(13) .
C32 C33 C34 C35 178.6(8) .
C33 C34 C35 O6 12.1(12) .
C33 C34 C35 C36 -167.1(8) .
C34 C29 C30 C31 1.2(16) .
C34 C35 C36 C37 -175.1(8) .
C35 C36 C37 O7 -1.9(14) .
C35 C36 C37 C38 178.8(8) .
C36 C37 C38 C39 -13.1(13) .
C36 C37 C38 C43 165.2(8) .
C37 C38 C39 C40 177.8(9) .
C37 C38 C43 C42 -176.5(9) .
C38 C39 C40 C41 -1.2(16) .
C39 C38 C43 C42 1.9(14) .
C39 C40 C41 C42 1.5(16) .
C40 C41 C42 C43 -0.2(16) .
C41 C42 C43 C38 -1.6(15) .
C43 C38 C39 C40 -0.5(14) .
C44 C45 C46 C47 2.3(15) .
C44 C49 C50 O8 -27.5(11) .
C44 C49 C50 C51 151.0(8) .
C45 C44 C49 C48 0.5(13) .
C45 C44 C49 C50 -177.7(8) .
C45 C46 C47 C48 -1.9(16) .
C46 C47 C48 C49 0.8(15) .
C47 C48 C49 C44 -0.1(14) .
C47 C48 C49 C50 178.0(9) .
C48 C49 C50 O8 154.3(8) .
C48 C49 C50 C51 -27.1(12) .
C49 C44 C45 C46 -1.6(14) .
C49 C50 C51 C52 -178.2(8) .
C50 C51 C52 O9 2.9(13) .
C50 C51 C52 C53 -177.2(7) .
C51 C52 C53 C54 -40.5(11) .
C51 C52 C53 C58 140.1(8) .
C52 C53 C54 C55 -178.6(8) .
C52 C53 C58 C57 179.9(8) .
C53 C54 C55 C56 -1.5(13) .
C54 C53 C58 C57 0.5(13) .
C54 C55 C56 C57 0.8(14) .
C55 C56 C57 C58 0.5(14) .
C56 C57 C58 C53 -1.2(14) .
C58 C53 C54 C55 0.9(12) .
C59 C60 C61 C62 1.7(14) .
C59 C64 C65 O10 27.7(12) .
C59 C64 C65 C66 -149.7(8) .
C60 C59 C64 C63 0.4(13) .
C60 C59 C64 C65 177.4(8) .
C60 C61 C62 C63 -0.4(15) .
C61 C62 C63 C64 -0.9(15) .
C62 C63 C64 C59 0.9(14) .
C62 C63 C64 C65 -176.0(9) .
C63 C64 C65 O10 -155.3(8) .
C63 C64 C65 C66 27.2(13) .
C64 C59 C60 C61 -1.7(14) .
C64 C65 C66 C67 173.0(8) .
C65 C66 C67 O11 1.8(14) .
C65 C66 C67 C68 179.9(8) .
C66 C67 C68 C69 21.7(13) .
C66 C67 C68 C73 -158.9(8) .
C67 C68 C69 C70 179.8(10) .
C67 C68 C73 C72 -179.6(8) .
C68 C69 C70 C71 -0.4(18) .
C69 C68 C73 C72 -0.1(14) .
C69 C70 C71 C72 0.2(19) .
C70 C71 C72 C73 0.0(17) .
C71 C72 C73 C68 0.0(15) .
C73 C68 C69 C70 0.3(15) .
