#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:15 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041128.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_7041128
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         'C152 H122 N10 O24 Tb4, 2(C2 H3 N)'
_chemical_formula_sum            'C156 H128 N12 O24 Tb4'
_chemical_formula_weight         3190.43
_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                 99.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.342(2)
_cell_length_b                   27.548(4)
_cell_length_c                   19.000(3)
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7395.3(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9648
              2theta: -15.0719
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9648
              2theta: -15.0719
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9648
              2theta: -15.0719
;
_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      0.037130
_diffrn_orient_matrix_UB_12      -0.025794
_diffrn_orient_matrix_UB_13      0.054452
_diffrn_orient_matrix_UB_21      0.030902
_diffrn_orient_matrix_UB_22      0.008564
_diffrn_orient_matrix_UB_23      -0.017014
_diffrn_orient_matrix_UB_31      0.004250
_diffrn_orient_matrix_UB_32      0.044070
_diffrn_orient_matrix_UB_33      0.029901
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61849
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.108
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3200
_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         3.599
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         12971
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²+81.9833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8882
_reflns_number_total             12971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           2
_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        7395.4(18)
_cod_database_code               7041128
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-C74 = O12-C74'
 1.24 with sigma of 0.01
 N5-C74 = N5-C75 = N5-C76 = N5'-C74' = N5'-C75' = N5'-C76'
 1.48 with sigma of 0.01
 C74-C75 \\sim C74-C76 \\sim C75-C76 \\sim C74'-C75' \\sim C74'-C76' \\sim
C75'-C76'
 with sigma of 0.01
3. Restrained planarity
 C74, C75, C76, N5
 with sigma of 0.01
 C74', C75', C76', N5'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C44') \\sim Ueq, Uanis(C45') \\sim Ueq, Uanis(C46') \\sim Ueq,
Uanis(C47') \\sim Ueq, Uanis(C48') \\sim Ueq, Uanis(C49') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C75') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) = Uanis(C74')
Uanis(N5) = Uanis(N5')
Uanis(C76) = Uanis(C76')
Uanis(C44) = Uanis(C44')
Uanis(C45) = Uanis(C45')
5. Others
 Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=Sof(C46')=Sof(H46')=Sof(C47')=
 Sof(H47')=Sof(C48')=Sof(H48')=Sof(C49')=Sof(C75')=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(N5')=Sof(C74')=Sof(H74')=Sof(C76')=Sof(H76D)=Sof(H76E)=Sof(H76F)=
 1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(N5)=Sof(C74)=Sof(H74)=Sof(C76)=Sof(H76A)=
 Sof(H76B)=Sof(H76C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 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), 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), C74(H74), C74'(H74')
6.b Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44'(C45',C46',C47',C48',C49')
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C75(H75A,H75B,
 H75C), C75'(H75D,H75E,H75F), C76'(H76D,H76E,H76F)
6.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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.94391(4) 0.05141(2) 0.54771(3) 0.02433(17) Uani 1 1 d . . . . .
Tb2 Tb 0.74807(4) 0.15107(2) 0.76282(3) 0.02805(17) Uani 1 1 d . . . . .
O1 O 1.0873(5) 0.0197(3) 0.5222(4) 0.0288(17) Uani 1 1 d . . . . .
O2 O 0.7897(5) 0.0760(3) 0.5481(4) 0.0336(19) Uani 1 1 d . . . . .
O3 O 0.5368(5) 0.1307(3) 0.6467(4) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.5265 0.1494 0.6795 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.9887(6) 0.1315(3) 0.5395(4) 0.0335(19) Uani 1 1 d . . . . .
O5 O 0.9005(6) 0.0770(3) 0.4298(4) 0.0347(19) Uani 1 1 d . . . . .
O6 O 0.8881(5) 0.1969(3) 0.7757(4) 0.0319(18) Uani 1 1 d . . . . .
O7 O 0.7169(6) 0.2184(3) 0.6919(5) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.8596(6) 0.1067(3) 0.8383(4) 0.0356(19) Uani 1 1 d . . . . .
O9 O 0.6779(6) 0.0783(3) 0.7894(5) 0.039(2) Uani 1 1 d . . . . .
O10 O 0.7479(6) 0.2003(3) 0.8613(5) 0.037(2) Uani 1 1 d . . . . .
O11 O 0.5869(5) 0.1722(3) 0.7706(4) 0.0358(19) Uani 1 1 d . . . . .
O12 O 0.9181(7) -0.0079(3) 0.6291(5) 0.051(2) Uani 1 1 d D . . . .
N1 N 1.0799(6) 0.0673(3) 0.6435(5) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.9095(6) 0.0948(3) 0.6602(5) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.8168(6) 0.1070(3) 0.6639(5) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.6332(6) 0.1236(4) 0.6519(5) 0.032(2) Uani 1 1 d . . . . .
C1 C 1.1682(7) 0.0567(4) 0.6299(6) 0.025(2) Uani 1 1 d . . . . .
C2 C 1.1708(8) 0.0306(4) 0.5650(6) 0.031(3) Uani 1 1 d . . . . .
C3 C 1.2600(8) 0.0200(4) 0.5490(6) 0.031(3) Uani 1 1 d . . . . .
H3A H 1.2645 0.0033 0.5059 0.037 Uiso 1 1 calc R . . . .
C4 C 1.3420(8) 0.0334(5) 0.5944(7) 0.040(3) Uani 1 1 d . . . . .
H4 H 1.4014 0.0260 0.5812 0.048 Uiso 1 1 calc R . . . .
C5 C 1.3405(8) 0.0568(4) 0.6580(6) 0.034(3) Uani 1 1 d . . . . .
H5 H 1.3977 0.0640 0.6895 0.041 Uiso 1 1 calc R . . . .
C6 C 1.2516(8) 0.0703(4) 0.6760(6) 0.031(3) Uani 1 1 d . . . . .
C7 C 1.2397(8) 0.0960(5) 0.7381(7) 0.040(3) Uani 1 1 d . . . . .
H7 H 1.2939 0.1055 0.7713 0.047 Uiso 1 1 calc R . . . .
C8 C 1.1527(9) 0.1072(5) 0.7512(7) 0.040(3) Uani 1 1 d . . . . .
H8 H 1.1457 0.1244 0.7932 0.048 Uiso 1 1 calc R . . . .
C9 C 1.0730(8) 0.0931(5) 0.7023(6) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.9762(8) 0.1065(4) 0.7109(6) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.9640 0.1231 0.7522 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7605(8) 0.0945(4) 0.6017(6) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.6571(7) 0.1039(4) 0.5960(6) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5914(8) 0.0908(5) 0.5306(7) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.5517 0.0636 0.5407 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.6275 0.0813 0.4935 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.5513 0.1187 0.5142 0.061 Uiso 1 1 calc GR . . . .
C14 C 1.0445(11) 0.2250(5) 0.5870(9) 0.059(4) Uani 1 1 d . . . . .
H14 H 1.0868 0.1990 0.6017 0.071 Uiso 1 1 calc R . . . .
C15 C 1.0644(15) 0.2692(7) 0.6155(13) 0.100(8) Uani 1 1 d . . . . .
H15 H 1.1212 0.2743 0.6486 0.120 Uiso 1 1 calc R . . . .
C16 C 1.0026(17) 0.3072(6) 0.5968(10) 0.086(6) Uani 1 1 d . . . . .
H16 H 1.0165 0.3385 0.6171 0.103 Uiso 1 1 calc R . . . .
C17 C 0.9194(14) 0.2996(5) 0.5481(8) 0.064(5) Uani 1 1 d . . . . .
H17 H 0.8761 0.3256 0.5358 0.077 Uiso 1 1 calc R . . . .
C18 C 0.9000(11) 0.2550(5) 0.5180(8) 0.050(4) Uani 1 1 d . . . . .
H18 H 0.8434 0.2502 0.4845 0.060 Uiso 1 1 calc R . . . .
C19 C 0.9630(9) 0.2161(4) 0.5360(6) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.9490(8) 0.1669(4) 0.5026(7) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.8959(8) 0.1613(5) 0.4331(6) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.8701 0.1895 0.4082 0.044 Uiso 1 1 calc R . . . .
C22 C 0.8798(8) 0.1174(4) 0.3999(6) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.8365(8) 0.1142(4) 0.3228(7) 0.035(3) Uani 1 1 d . . . . .
C24 C 0.8301(10) 0.1527(6) 0.2749(7) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.8528 0.1835 0.2926 0.058 Uiso 1 1 calc R . . . .
C25 C 0.7932(12) 0.1486(7) 0.2038(8) 0.066(5) Uani 1 1 d . . . . .
H25 H 0.7894 0.1761 0.1732 0.080 Uiso 1 1 calc R . . . .
C26 C 0.7624(15) 0.1049(8) 0.1786(10) 0.085(6) Uani 1 1 d . . . . .
H26 H 0.7354 0.1018 0.1295 0.102 Uiso 1 1 calc R . . . .
C27 C 0.7688(17) 0.0648(8) 0.2215(9) 0.095(7) Uani 1 1 d . . . . .
H27 H 0.7503 0.0337 0.2024 0.114 Uiso 1 1 calc R . . . .
C28 C 0.8033(12) 0.0708(6) 0.2939(8) 0.063(4) Uani 1 1 d . . . . .
H28 H 0.8038 0.0436 0.3246 0.075 Uiso 1 1 calc R . . . .
C29 C 1.0300(9) 0.2337(5) 0.8792(7) 0.044(3) Uani 1 1 d . . . . .
H29 H 1.0063 0.2023 0.8865 0.053 Uiso 1 1 calc R . . . .
C30 C 1.1055(10) 0.2530(6) 0.9278(8) 0.053(4) Uani 1 1 d . . . . .
H30 H 1.1308 0.2351 0.9694 0.064 Uiso 1 1 calc R . . . .
C31 C 1.1432(11) 0.2972(7) 0.9161(9) 0.063(4) Uani 1 1 d . . . . .
H31 H 1.1943 0.3099 0.9494 0.075 Uiso 1 1 calc R . . . .
C32 C 1.1070(10) 0.3229(6) 0.8564(10) 0.066(5) Uani 1 1 d . . . . .
H32 H 1.1346 0.3532 0.8476 0.079 Uiso 1 1 calc R . . . .
C33 C 1.0297(10) 0.3055(5) 0.8077(8) 0.052(4) Uani 1 1 d . . . . .
H33 H 1.0049 0.3241 0.7666 0.062 Uiso 1 1 calc R . . . .
C34 C 0.9896(9) 0.2615(5) 0.8194(8) 0.045(3) Uani 1 1 d . . . . .
C35 C 0.9018(8) 0.2420(5) 0.7712(6) 0.038(3) Uani 1 1 d . . . . .
C36 C 0.8372(9) 0.2750(5) 0.7342(8) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.8529 0.3085 0.7371 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7505(9) 0.2612(4) 0.6932(7) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.6853(9) 0.2980(5) 0.6517(6) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.5914(9) 0.2872(5) 0.6311(7) 0.045(3) Uani 1 1 d . . . . .
H39 H 0.5690 0.2566 0.6442 0.054 Uiso 1 1 calc R . . . .
C40 C 0.5295(11) 0.3181(5) 0.5930(8) 0.052(4) Uani 1 1 d . . . . .
H40 H 0.4649 0.3093 0.5795 0.062 Uiso 1 1 calc R . . . .
C41 C 0.5622(12) 0.3636(5) 0.5736(8) 0.056(4) Uani 1 1 d . . . . .
H41 H 0.5197 0.3860 0.5470 0.067 Uiso 1 1 calc R . . . .
C42 C 0.6563(11) 0.3752(6) 0.5935(9) 0.057(4) Uani 1 1 d . . . . .
H42 H 0.6792 0.4057 0.5806 0.068 Uiso 1 1 calc R . . . .
C43 C 0.7162(11) 0.3430(5) 0.6315(8) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.7811 0.3514 0.6447 0.058 Uiso 1 1 calc R . . . .
C44 C 1.0437(11) 0.0837(4) 0.8990(10) 0.039(4) Uani 0.672(14) 1 d . U P A 1
H44 H 1.0278 0.1159 0.8836 0.047 Uiso 0.672(14) 1 calc R . P A 1
C45 C 1.1376(10) 0.0714(5) 0.9242(10) 0.050(4) Uani 0.672(14) 1 d G U P A 1
H45 H 1.1857 0.0953 0.9260 0.060 Uiso 0.672(14) 1 calc R . P A 1
C46 C 1.1609(8) 0.0243(5) 0.9467(8) 0.044(5) Uani 0.672(14) 1 d G U P A 1
H46 H 1.2250 0.0159 0.9638 0.053 Uiso 0.672(14) 1 calc R . P A 1
C47 C 1.0903(10) -0.0106(4) 0.9440(10) 0.071(7) Uani 0.672(14) 1 d G U P A 1
H47 H 1.1063 -0.0428 0.9594 0.085 Uiso 0.672(14) 1 calc R . P A 1
C48 C 0.9965(9) 0.0016(5) 0.9189(10) 0.066(7) Uani 0.672(14) 1 d G U P A 1
H48 H 0.9483 -0.0222 0.9171 0.080 Uiso 0.672(14) 1 calc R . P A 1
C49 C 0.9732(8) 0.0488(5) 0.8964(9) 0.042(5) Uani 0.672(14) 1 d G U P A 1
C50 C 0.8713(10) 0.0614(5) 0.8597(8) 0.049(4) Uani 1 1 d . . . . .
C44' C 1.033(3) 0.0730(10) 0.904(2) 0.039(4) Uani 0.328(14) 1 d . U P A 2
H44' H 1.0160 0.1057 0.9114 0.047 Uiso 0.328(14) 1 calc R . P A 2
C45' C 1.127(2) 0.0582(12) 0.924(2) 0.050(4) Uani 0.328(14) 1 d G U P A 2
H45' H 1.1733 0.0807 0.9453 0.060 Uiso 0.328(14) 1 calc R . P A 2
C46' C 1.1518(19) 0.0104(13) 0.913(2) 0.062(14) Uani 0.328(14) 1 d G U P A 2
H46' H 1.2157 0.0002 0.9272 0.075 Uiso 0.328(14) 1 calc R . P A 2
C47' C 1.084(2) -0.0226(10) 0.883(2) 0.092(19) Uani 0.328(14) 1 d G U P A 2
H47' H 1.1008 -0.0553 0.8752 0.110 Uiso 0.328(14) 1 calc R . P A 2
C48' C 0.990(2) -0.0078(12) 0.862(2) 0.064(13) Uani 0.328(14) 1 d G U P A 2
H48' H 0.9435 -0.0304 0.8412 0.077 Uiso 0.328(14) 1 calc R . P A 2
C49' C 0.9650(19) 0.0400(13) 0.873(2) 0.052(14) Uani 0.328(14) 1 d G U P A 2
C51 C 0.7982(11) 0.0283(6) 0.8515(11) 0.074(6) Uani 1 1 d . . . . .
H51 H 0.8115 -0.0036 0.8695 0.089 Uiso 1 1 calc R . . . .
C52 C 0.7049(9) 0.0389(5) 0.8179(8) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.6328(9) -0.0014(5) 0.8139(9) 0.048(4) Uani 1 1 d . . . . .
C54 C 0.6305(11) -0.0349(5) 0.8674(9) 0.060(4) Uani 1 1 d . . . . .
H54 H 0.6782 -0.0337 0.9088 0.072 Uiso 1 1 calc R . . . .
C55 C 0.5636(12) -0.0690(6) 0.8632(11) 0.068(5) Uani 1 1 d . . . . .
H55 H 0.5637 -0.0915 0.9012 0.081 Uiso 1 1 calc R . . . .
C56 C 0.4933(11) -0.0713(5) 0.8026(10) 0.059(4) Uani 1 1 d . . . . .
H56 H 0.4453 -0.0954 0.7989 0.071 Uiso 1 1 calc R . . . .
C57 C 0.4940(12) -0.0380(6) 0.7474(11) 0.070(5) Uani 1 1 d . . . . .
H57 H 0.4474 -0.0393 0.7054 0.084 Uiso 1 1 calc R . . . .
C58 C 0.5621(11) -0.0043(6) 0.7552(8) 0.054(4) Uani 1 1 d . . . . .
H58 H 0.5615 0.0189 0.7181 0.065 Uiso 1 1 calc R . . . .
C59 C 0.8378(9) 0.2645(5) 0.9616(7) 0.042(3) Uani 1 1 d . . . . .
H59 H 0.8726 0.2393 0.9440 0.051 Uiso 1 1 calc R . . . .
C60 C 0.8843(10) 0.2980(5) 1.0095(7) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.9505 0.2950 1.0259 0.054 Uiso 1 1 calc R . . . .
C61 C 0.8362(10) 0.3347(5) 1.0328(7) 0.051(4) Uani 1 1 d . . . . .
H61 H 0.8688 0.3582 1.0644 0.061 Uiso 1 1 calc R . . . .
C62 C 0.7390(11) 0.3384(6) 1.0109(9) 0.062(4) Uani 1 1 d . . . . .
H62 H 0.7049 0.3640 1.0284 0.075 Uiso 1 1 calc R . . . .
C63 C 0.6925(10) 0.3055(5) 0.9643(8) 0.052(4) Uani 1 1 d . . . . .
H63 H 0.6261 0.3085 0.9489 0.063 Uiso 1 1 calc R . . . .
C64 C 0.7408(8) 0.2675(4) 0.9391(7) 0.036(3) Uani 1 1 d . . . . .
C65 C 0.6941(9) 0.2308(4) 0.8851(6) 0.033(3) Uani 1 1 d . . . . .
C66 C 0.5955(8) 0.2315(4) 0.8609(7) 0.039(3) Uani 1 1 d . . . . .
H66 H 0.5593 0.2538 0.8832 0.046 Uiso 1 1 calc R . . . .
C67 C 0.5477(8) 0.2031(4) 0.8084(6) 0.029(3) Uani 1 1 d . . . . .
C68 C 0.4431(8) 0.2076(4) 0.7897(7) 0.035(3) Uani 1 1 d . . . . .
C69 C 0.3961(9) 0.2109(5) 0.7200(8) 0.043(3) Uani 1 1 d . . . . .
H69 H 0.4312 0.2094 0.6819 0.051 Uiso 1 1 calc R . . . .
C70 C 0.2987(9) 0.2163(5) 0.7047(9) 0.048(4) Uani 1 1 d . . . . .
H70 H 0.2675 0.2191 0.6566 0.057 Uiso 1 1 calc R . . . .
C71 C 0.2477(10) 0.2176(5) 0.7593(10) 0.056(4) Uani 1 1 d . . . . .
H71 H 0.1811 0.2223 0.7488 0.067 Uiso 1 1 calc R . . . .
C72 C 0.2917(9) 0.2122(5) 0.8293(9) 0.052(4) Uani 1 1 d . . . . .
H72 H 0.2558 0.2118 0.8669 0.062 Uiso 1 1 calc R . . . .
C73 C 0.3879(9) 0.2075(5) 0.8435(8) 0.050(4) Uani 1 1 d . . . . .
H73 H 0.4183 0.2041 0.8917 0.060 Uiso 1 1 calc R . . . .
N7 N 0.3624(13) 0.0989(7) 0.9588(12) 0.102(6) Uani 1 1 d . . . . .
C79 C 0.3950(15) 0.0731(9) 0.9205(11) 0.090(7) Uani 1 1 d . . . . .
C80 C 0.4357(18) 0.0477(11) 0.8752(14) 0.122(9) Uani 1 1 d . . . . .
H80A H 0.3934 0.0461 0.8289 0.183 Uiso 1 1 calc GR . . . .
H80B H 0.4488 0.0147 0.8938 0.183 Uiso 1 1 calc GR . . . .
H80C H 0.4952 0.0633 0.8692 0.183 Uiso 1 1 calc GR . . . .
N5 N 0.9280(8) -0.0796(4) 0.6974(6) 0.045(5) Uani 0.672(14) 1 d D . P A 1
C74 C 0.9139(12) -0.0527(4) 0.6305(7) 0.033(4) Uani 0.672(14) 1 d D U P A 1
H74 H 0.9010 -0.0700 0.5867 0.040 Uiso 0.672(14) 1 calc R . P A 1
C76 C 0.9158(19) -0.1327(5) 0.6974(10) 0.070(8) Uani 0.672(14) 1 d D . P A 1
H76A H 0.8638 -0.1411 0.7226 0.105 Uiso 0.672(14) 1 calc GR . P A 1
H76B H 0.9743 -0.1480 0.7216 0.105 Uiso 0.672(14) 1 calc GR . P A 1
H76C H 0.9011 -0.1445 0.6480 0.105 Uiso 0.672(14) 1 calc GR . P A 1
C75 C 0.955(2) -0.0540(7) 0.7662(7) 0.083(8) Uani 0.672(14) 1 d D U P A 1
H75A H 0.9685 -0.0200 0.7573 0.125 Uiso 0.672(14) 1 calc GR . P A 1
H75B H 1.0110 -0.0694 0.7938 0.125 Uiso 0.672(14) 1 calc GR . P A 1
H75C H 0.9023 -0.0558 0.7932 0.125 Uiso 0.672(14) 1 calc GR . P A 1
C75' C 0.7743(19) -0.0724(18) 0.678(3) 0.091(19) Uani 0.328(14) 1 d D U P A 2
H75D H 0.7630 -0.0378 0.6843 0.137 Uiso 0.328(14) 1 calc GR . P A 2
H75E H 0.7476 -0.0911 0.7138 0.137 Uiso 0.328(14) 1 calc GR . P A 2
H75F H 0.7441 -0.0825 0.6300 0.137 Uiso 0.328(14) 1 calc GR . P A 2
N5' N 0.8770(19) -0.0815(8) 0.6870(13) 0.045(5) Uani 0.328(14) 1 d D . P A 2
C74' C 0.938(2) -0.0483(7) 0.6554(19) 0.033(4) Uani 0.328(14) 1 d D . P A 2
H74' H 1.0008 -0.0592 0.6551 0.040 Uiso 0.328(14) 1 calc R . P A 2
C76' C 0.918(3) -0.1241(13) 0.728(3) 0.070(8) Uani 0.328(14) 1 d D . P A 2
H76D H 0.9074 -0.1214 0.7773 0.105 Uiso 0.328(14) 1 calc GR . P A 2
H76E H 0.9859 -0.1256 0.7271 0.105 Uiso 0.328(14) 1 calc GR . P A 2
H76F H 0.8873 -0.1537 0.7063 0.105 Uiso 0.328(14) 1 calc GR . P A 2
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 35.30(18) . 3_756
O1 Tb1 Tb1 35.18(18) 3_756 3_756
O1 Tb1 O1 70.5(3) . 3_756
O1 Tb1 N1 127.6(3) 3_756 .
O1 Tb1 N1 67.1(3) . .
O1 Tb1 N2 143.8(3) 3_756 .
O1 Tb1 N2 129.9(3) . .
O2 Tb1 Tb1 133.77(19) . 3_756
O2 Tb1 O1 98.9(3) . 3_756
O2 Tb1 O1 167.4(3) . .
O2 Tb1 O5 79.5(3) . .
O2 Tb1 O12 86.7(3) . .
O2 Tb1 N1 125.5(3) . .
O2 Tb1 N2 62.7(3) . .
O4 Tb1 Tb1 121.7(2) . 3_756
O4 Tb1 O1 141.3(3) . 3_756
O4 Tb1 O1 94.4(3) . .
O4 Tb1 O2 89.9(3) . .
O4 Tb1 O5 71.2(3) . .
O4 Tb1 O12 142.6(3) . .
O4 Tb1 N1 71.7(3) . .
O4 Tb1 N2 73.0(3) . .
O5 Tb1 Tb1 80.4(2) . 3_756
O5 Tb1 O1 90.7(3) . .
O5 Tb1 O1 73.5(3) . 3_756
O5 Tb1 N1 134.6(3) . .
O5 Tb1 N2 127.0(3) . .
O12 Tb1 Tb1 85.6(2) . 3_756
O12 Tb1 O1 75.8(3) . 3_756
O12 Tb1 O1 96.9(3) . .
O12 Tb1 O5 143.8(3) . .
O12 Tb1 N1 80.2(3) . .
O12 Tb1 N2 72.4(3) . .
N1 Tb1 Tb1 97.8(2) . 3_756
N1 Tb1 N2 62.9(3) . .
N2 Tb1 Tb1 152.5(2) . 3_756
O6 Tb2 O11 132.5(3) . .
O6 Tb2 N3 84.3(3) . .
O6 Tb2 N4 131.5(3) . .
O7 Tb2 O6 72.8(3) . .
O7 Tb2 O8 147.1(3) . .
O7 Tb2 O9 140.7(3) . .
O7 Tb2 O10 88.5(3) . .
O7 Tb2 O11 75.4(3) . .
O7 Tb2 N3 90.7(3) . .
O7 Tb2 N4 73.8(3) . .
O8 Tb2 O6 74.4(3) . .
O8 Tb2 O9 71.9(3) . .
O8 Tb2 O10 84.5(3) . .
O8 Tb2 O11 131.2(3) . .
O8 Tb2 N3 83.8(3) . .
O8 Tb2 N4 129.5(3) . .
O9 Tb2 O6 146.1(3) . .
O9 Tb2 O11 75.0(3) . .
O9 Tb2 N3 89.2(3) . .
O9 Tb2 N4 71.6(3) . .
O10 Tb2 O6 73.8(3) . .
O10 Tb2 O9 105.5(3) . .
O10 Tb2 O11 71.0(3) . .
O10 Tb2 N3 157.3(3) . .
O10 Tb2 N4 138.6(3) . .
O11 Tb2 N3 130.5(3) . .
O11 Tb2 N4 68.5(3) . .
N4 Tb2 N3 62.1(3) . .
Tb1 O1 Tb1 109.5(3) . 3_756
C2 O1 Tb1 120.3(7) . .
C2 O1 Tb1 125.5(7) . 3_756
C11 O2 Tb1 124.5(7) . .
N4 O3 H3 109.5 . .
C20 O4 Tb1 131.6(7) . .
C22 O5 Tb1 134.6(7) . .
C35 O6 Tb2 131.4(7) . .
C37 O7 Tb2 134.7(9) . .
C50 O8 Tb2 137.2(8) . .
C52 O9 Tb2 136.8(8) . .
C65 O10 Tb2 139.4(8) . .
C67 O11 Tb2 134.5(7) . .
C74 O12 Tb1 136.9(9) . .
C74' O12 Tb1 148.4(17) . .
C1 N1 Tb1 117.6(7) . .
C9 N1 Tb1 123.1(7) . .
C9 N1 C1 118.3(10) . .
N3 N2 Tb1 118.6(7) . .
C10 N2 Tb1 121.3(7) . .
C10 N2 N3 120.1(9) . .
N2 N3 Tb2 130.1(7) . .
C11 N3 Tb2 120.8(7) . .
C11 N3 N2 109.1(9) . .
O3 N4 Tb2 120.8(6) . .
C12 N4 Tb2 125.3(7) . .
C12 N4 O3 113.8(9) . .
N1 C1 C2 115.6(10) . .
N1 C1 C6 122.8(10) . .
C6 C1 C2 121.6(10) . .
O1 C2 C1 118.3(10) . .
O1 C2 C3 124.7(11) . .
C3 C2 C1 116.9(10) . .
C2 C3 H3A 119.3 . .
C4 C3 C2 121.4(11) . .
C4 C3 H3A 119.3 . .
C3 C4 H4 118.9 . .
C5 C4 C3 122.2(11) . .
C5 C4 H4 118.9 . .
C4 C5 H5 120.5 . .
C4 C5 C6 118.9(11) . .
C6 C5 H5 120.5 . .
C1 C6 C5 118.8(10) . .
C1 C6 C7 116.2(10) . .
C7 C6 C5 124.9(10) . .
C6 C7 H7 119.4 . .
C8 C7 C6 121.1(11) . .
C8 C7 H7 119.4 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.4(12) . .
C9 C8 H8 120.3 . .
N1 C9 C8 122.1(11) . .
N1 C9 C10 115.5(10) . .
C8 C9 C10 122.4(11) . .
N2 C10 C9 116.8(10) . .
N2 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
O2 C11 N3 124.8(10) . .
O2 C11 C12 118.2(10) . .
N3 C11 C12 117.0(10) . .
N4 C12 C11 114.5(10) . .
N4 C12 C13 125.2(10) . .
C13 C12 C11 120.3(10) . .
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 118.9 . .
C15 C14 C19 122.1(14) . .
C19 C14 H14 118.9 . .
C14 C15 H15 119.9 . .
C14 C15 C16 120.1(18) . .
C16 C15 H15 119.9 . .
C15 C16 H16 120.2 . .
C15 C16 C17 119.7(16) . .
C17 C16 H16 120.2 . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.3(15) . .
C18 C17 H17 119.9 . .
C17 C18 H18 119.7 . .
C17 C18 C19 120.5(15) . .
C19 C18 H18 119.7 . .
C14 C19 C18 117.2(12) . .
C14 C19 C20 119.1(11) . .
C18 C19 C20 123.6(12) . .
O4 C20 C19 116.4(11) . .
O4 C20 C21 123.1(12) . .
C21 C20 C19 120.5(11) . .
C20 C21 H21 118.4 . .
C22 C21 C20 123.3(11) . .
C22 C21 H21 118.4 . .
O5 C22 C21 124.5(10) . .
O5 C22 C23 114.5(10) . .
C21 C22 C23 120.9(10) . .
C24 C23 C22 124.6(11) . .
C28 C23 C22 120.3(12) . .
C28 C23 C24 115.1(13) . .
C23 C24 H24 118.1 . .
C25 C24 C23 123.8(15) . .
C25 C24 H24 118.1 . .
C24 C25 H25 120.9 . .
C26 C25 C24 118.2(15) . .
C26 C25 H25 120.9 . .
C25 C26 H26 119.1 . .
C25 C26 C27 121.8(17) . .
C27 C26 H26 119.1 . .
C26 C27 H27 121.0 . .
C26 C27 C28 118.1(18) . .
C28 C27 H27 121.0 . .
C23 C28 C27 122.9(15) . .
C23 C28 H28 118.6 . .
C27 C28 H28 118.6 . .
C30 C29 H29 120.3 . .
C30 C29 C34 119.4(14) . .
C34 C29 H29 120.3 . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.9(15) . .
C31 C30 H30 119.6 . .
C30 C31 H31 120.2 . .
C32 C31 C30 119.6(15) . .
C32 C31 H31 120.2 . .
C31 C32 H32 119.4 . .
C31 C32 C33 121.1(15) . .
C33 C32 H32 119.4 . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0(15) . .
C34 C33 H33 120.0 . .
C29 C34 C35 118.5(12) . .
C33 C34 C29 118.9(13) . .
C33 C34 C35 122.6(14) . .
O6 C35 C34 115.4(11) . .
O6 C35 C36 125.2(11) . .
C36 C35 C34 118.8(12) . .
C35 C36 H36 118.2 . .
C35 C36 C37 123.5(12) . .
C37 C36 H36 118.2 . .
O7 C37 C36 123.9(12) . .
O7 C37 C38 114.5(11) . .
C36 C37 C38 121.5(11) . .
C39 C38 C37 119.8(12) . .
C39 C38 C43 117.3(13) . .
C43 C38 C37 123.0(12) . .
C38 C39 H39 118.6 . .
C40 C39 C38 122.8(14) . .
C40 C39 H39 118.6 . .
C39 C40 H40 120.5 . .
C39 C40 C41 118.9(14) . .
C41 C40 H40 120.5 . .
C40 C41 H41 120.4 . .
C42 C41 C40 119.3(14) . .
C42 C41 H41 120.4 . .
C41 C42 H42 120.0 . .
C43 C42 C41 119.9(13) . .
C43 C42 H42 120.0 . .
C38 C43 H43 119.1 . .
C42 C43 C38 121.7(14) . .
C42 C43 H43 119.1 . .
C45 C44 H44 120.0 . .
C45 C44 C49 120.0 . .
C49 C44 H44 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 H46 120.0 . .
C45 C46 C47 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C44 C49 C50 119.1(11) . .
C48 C49 C44 120.0 . .
C48 C49 C50 120.5(11) . .
O8 C50 C49 114.4(12) . .
O8 C50 C49' 120.4(19) . .
O8 C50 C51 122.6(13) . .
C51 C50 C49 122.9(13) . .
C51 C50 C49' 114.5(19) . .
C45' C44' H44' 120.0 . .
C45' C44' C49' 120.0 . .
C49' C44' H44' 120.0 . .
C44' C45' H45' 120.0 . .
C44' C45' C46' 120.0 . .
C46' C45' H45' 120.0 . .
C45' C46' H46' 120.0 . .
C47' C46' C45' 120.0 . .
C47' C46' H46' 120.0 . .
C46' C47' H47' 120.0 . .
C48' C47' C46' 120.0 . .
C48' C47' H47' 120.0 . .
C47' C48' H48' 120.0 . .
C47' C48' C49' 120.0 . .
C49' C48' H48' 120.0 . .
C44' C49' C50 112(2) . .
C48' C49' C50 128(2) . .
C48' C49' C44' 120.0 . .
C50 C51 H51 118.0 . .
C50 C51 C52 124.0(14) . .
C52 C51 H51 118.0 . .
O9 C52 C51 125.2(13) . .
O9 C52 C53 117.3(12) . .
C51 C52 C53 117.4(12) . .
C54 C53 C52 123.9(15) . .
C58 C53 C52 119.3(12) . .
C58 C53 C54 116.8(14) . .
C53 C54 H54 118.8 . .
C55 C54 C53 122.3(17) . .
C55 C54 H54 118.8 . .
C54 C55 H55 120.3 . .
C54 C55 C56 119.4(16) . .
C56 C55 H55 120.3 . .
C55 C56 H56 120.2 . .
C57 C56 C55 119.5(14) . .
C57 C56 H56 120.2 . .
C56 C57 H57 120.9 . .
C58 C57 C56 118.2(17) . .
C58 C57 H57 120.9 . .
C53 C58 H58 118.2 . .
C57 C58 C53 123.6(16) . .
C57 C58 H58 118.2 . .
C60 C59 H59 119.7 . .
C60 C59 C64 120.6(12) . .
C64 C59 H59 119.7 . .
C59 C60 H60 120.0 . .
C61 C60 C59 120.1(13) . .
C61 C60 H60 120.0 . .
C60 C61 H61 119.8 . .
C60 C61 C62 120.3(13) . .
C62 C61 H61 119.8 . .
C61 C62 H62 120.0 . .
C63 C62 C61 120.0(13) . .
C63 C62 H62 120.0 . .
C62 C63 H63 119.6 . .
C62 C63 C64 120.7(13) . .
C64 C63 H63 119.6 . .
C59 C64 C65 118.3(10) . .
C63 C64 C59 118.2(12) . .
C63 C64 C65 123.3(11) . .
O10 C65 C64 117.2(11) . .
O10 C65 C66 121.7(11) . .
C66 C65 C64 121.1(10) . .
C65 C66 H66 117.1 . .
C67 C66 C65 125.8(11) . .
C67 C66 H66 117.1 . .
O11 C67 C66 124.8(11) . .
O11 C67 C68 115.9(10) . .
C66 C67 C68 119.3(10) . .
C69 C68 C67 122.7(11) . .
C69 C68 C73 117.2(12) . .
C73 C68 C67 120.1(12) . .
C68 C69 H69 119.5 . .
C68 C69 C70 121.0(13) . .
C70 C69 H69 119.5 . .
C69 C70 H70 120.1 . .
C71 C70 C69 119.7(14) . .
C71 C70 H70 120.1 . .
C70 C71 H71 119.6 . .
C70 C71 C72 120.8(13) . .
C72 C71 H71 119.6 . .
C71 C72 H72 120.6 . .
C73 C72 C71 118.7(14) . .
C73 C72 H72 120.6 . .
C68 C73 H73 118.8 . .
C72 C73 C68 122.4(14) . .
C72 C73 H73 118.8 . .
N7 C79 C80 175(3) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C74 N5 C76 120.5(7) . .
C74 N5 C75 120.4(7) . .
C76 N5 C75 119.1(7) . .
O12 C74 N5 121.8(11) . .
O12 C74 H74 119.1 . .
N5 C74 H74 119.1 . .
N5 C76 H76A 109.5 . .
N5 C76 H76B 109.5 . .
N5 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
H75D C75' H75E 109.5 . .
H75D C75' H75F 109.5 . .
H75E C75' H75F 109.5 . .
N5' C75' H75D 109.5 . .
N5' C75' H75E 109.5 . .
N5' C75' H75F 109.5 . .
C74' N5' C75' 120.2(7) . .
C74' N5' C76' 120.1(7) . .
C76' N5' C75' 119.7(7) . .
O12 C74' N5' 128(2) . .
O12 C74' H74' 116.0 . .
N5' C74' H74' 116.0 . .
N5' C76' H76D 109.5 . .
N5' C76' H76E 109.5 . .
N5' C76' H76F 109.5 . .
H76D C76' H76E 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 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 3.8599(10) 3_756
Tb1 O1 2.360(7) .
Tb1 O1 2.367(7) 3_756
Tb1 O2 2.314(8) .
Tb1 O4 2.311(8) .
Tb1 O5 2.329(8) .
Tb1 O12 2.323(9) .
Tb1 N1 2.468(9) .
Tb1 N2 2.569(10) .
Tb2 O6 2.349(8) .
Tb2 O7 2.290(10) .
Tb2 O8 2.308(8) .
Tb2 O9 2.337(9) .
Tb2 O10 2.311(8) .
Tb2 O11 2.413(8) .
Tb2 N3 2.572(9) .
Tb2 N4 2.556(10) .
O1 Tb1 2.367(7) 3_756
O1 C2 1.360(14) .
O2 C11 1.272(14) .
O3 H3 0.8400 .
O3 N4 1.383(11) .
O4 C20 1.277(14) .
O5 C22 1.262(13) .
O6 C35 1.263(15) .
O7 C37 1.274(14) .
O8 C50 1.313(16) .
O9 C52 1.246(15) .
O10 C65 1.276(13) .
O11 C67 1.302(13) .
O12 C74 1.235(9) .
O12 C74' 1.233(10) .
N1 C1 1.367(14) .
N1 C9 1.341(15) .
N2 N3 1.385(12) .
N2 C10 1.277(14) .
N3 C11 1.357(15) .
N4 C12 1.292(14) .
C1 C2 1.433(16) .
C1 C6 1.407(16) .
C2 C3 1.396(16) .
C3 H3A 0.9500 .
C3 C4 1.384(17) .
C4 H4 0.9500 .
C4 C5 1.374(17) .
C5 H5 0.9500 .
C5 C6 1.424(16) .
C6 C7 1.411(17) .
C7 H7 0.9500 .
C7 C8 1.350(17) .
C8 H8 0.9500 .
C8 C9 1.398(17) .
C9 C10 1.473(16) .
C10 H10 0.9500 .
C11 C12 1.491(15) .
C12 C13 1.470(17) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.34(2) .
C14 C19 1.406(19) .
C15 H15 0.9500 .
C15 C16 1.38(3) .
C16 H16 0.9500 .
C16 C17 1.40(3) .
C17 H17 0.9500 .
C17 C18 1.36(2) .
C18 H18 0.9500 .
C18 C19 1.406(18) .
C19 C20 1.494(17) .
C20 C21 1.415(17) .
C21 H21 0.9500 .
C21 C22 1.365(17) .
C22 C23 1.492(17) .
C23 C24 1.389(18) .
C23 C28 1.37(2) .
C24 H24 0.9500 .
C24 C25 1.37(2) .
C25 H25 0.9500 .
C25 C26 1.34(2) .
C26 H26 0.9500 .
C26 C27 1.37(3) .
C27 H27 0.9500 .
C27 C28 1.39(2) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.400(19) .
C29 C34 1.41(2) .
C30 H30 0.9500 .
C30 C31 1.37(2) .
C31 H31 0.9500 .
C31 C32 1.36(2) .
C32 H32 0.9500 .
C32 C33 1.40(2) .
C33 H33 0.9500 .
C33 C34 1.377(19) .
C34 C35 1.522(18) .
C35 C36 1.398(19) .
C36 H36 0.9500 .
C36 C37 1.402(18) .
C37 C38 1.506(18) .
C38 C39 1.368(18) .
C38 C43 1.395(18) .
C39 H39 0.9500 .
C39 C40 1.346(19) .
C40 H40 0.9500 .
C40 C41 1.41(2) .
C41 H41 0.9500 .
C41 C42 1.37(2) .
C42 H42 0.9500 .
C42 C43 1.35(2) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 H46 0.9500 .
C46 C47 1.3900 .
C47 H47 0.9500 .
C47 C48 1.3900 .
C48 H48 0.9500 .
C48 C49 1.3900 .
C49 C50 1.548(17) .
C50 C49' 1.45(3) .
C50 C51 1.38(2) .
C44' H44' 0.9500 .
C44' C45' 1.3900 .
C44' C49' 1.3900 .
C45' H45' 0.9500 .
C45' C46' 1.3900 .
C46' H46' 0.9500 .
C46' C47' 1.3900 .
C47' H47' 0.9500 .
C47' C48' 1.3900 .
C48' H48' 0.9500 .
C48' C49' 1.3900 .
C51 H51 0.9500 .
C51 C52 1.41(2) .
C52 C53 1.509(19) .
C53 C54 1.380(18) .
C53 C58 1.37(2) .
C54 H54 0.9500 .
C54 C55 1.34(2) .
C55 H55 0.9500 .
C55 C56 1.40(2) .
C56 H56 0.9500 .
C56 C57 1.39(2) .
C57 H57 0.9500 .
C57 C58 1.34(2) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.385(18) .
C59 C64 1.386(17) .
C60 H60 0.9500 .
C60 C61 1.340(19) .
C61 H61 0.9500 .
C61 C62 1.39(2) .
C62 H62 0.9500 .
C62 C63 1.36(2) .
C63 H63 0.9500 .
C63 C64 1.385(17) .
C64 C65 1.511(17) .
C65 C66 1.410(17) .
C66 H66 0.9500 .
C66 C67 1.357(17) .
C67 C68 1.486(16) .
C68 C69 1.383(18) .
C68 C73 1.395(18) .
C69 H69 0.9500 .
C69 C70 1.385(18) .
C70 H70 0.9500 .
C70 C71 1.37(2) .
C71 H71 0.9500 .
C71 C72 1.38(2) .
C72 H72 0.9500 .
C72 C73 1.365(19) .
C73 H73 0.9500 .
N7 C79 1.17(3) .
C79 C80 1.32(3) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
N5 C74 1.455(9) .
N5 C76 1.474(9) .
N5 C75 1.476(9) .
C74 H74 0.9500 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C75' H75D 0.9800 .
C75' H75E 0.9800 .
C75' H75F 0.9800 .
C75' N5' 1.474(9) .
N5' C74' 1.464(9) .
N5' C76' 1.473(9) .
C74' H74' 0.9500 .
C76' H76D 0.9800 .
C76' H76E 0.9800 .
C76' H76F 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
Tb1 O1 C2 C1 7.3(12) .
Tb1 O1 C2 C1 -145.8(8) 3_756
Tb1 O1 C2 C3 37.1(14) 3_756
Tb1 O1 C2 C3 -169.9(8) .
Tb1 O2 C11 N3 7.1(16) .
Tb1 O2 C11 C12 -173.9(7) .
Tb1 O4 C20 C19 146.7(8) .
Tb1 O4 C20 C21 -34.8(16) .
Tb1 O5 C22 C21 13.4(18) .
Tb1 O5 C22 C23 -167.5(7) .
Tb1 O12 C74 N5 158.7(9) .
Tb1 O12 C74' N5' -151.4(19) .
Tb1 N1 C1 C2 -9.1(12) .
Tb1 N1 C1 C6 171.0(8) .
Tb1 N1 C9 C8 -171.3(9) .
Tb1 N1 C9 C10 7.3(14) .
Tb1 N2 N3 Tb2 -179.1(4) .
Tb1 N2 N3 C11 -2.7(11) .
Tb1 N2 C10 C9 -1.2(14) .
Tb2 O6 C35 C34 147.7(8) .
Tb2 O6 C35 C36 -22.8(18) .
Tb2 O7 C37 C36 16.3(19) .
Tb2 O7 C37 C38 -158.5(8) .
Tb2 O8 C50 C49 164.5(10) .
Tb2 O8 C50 C49' 144.3(19) .
Tb2 O8 C50 C51 -17(2) .
Tb2 O9 C52 C51 6(2) .
Tb2 O9 C52 C53 -171.3(9) .
Tb2 O10 C65 C64 -156.8(9) .
Tb2 O10 C65 C66 21.4(19) .
Tb2 O11 C67 C66 -4.4(18) .
Tb2 O11 C67 C68 173.7(8) .
Tb2 N3 C11 O2 174.4(8) .
Tb2 N3 C11 C12 -4.5(13) .
Tb2 N4 C12 C11 3.9(14) .
Tb2 N4 C12 C13 -176.2(9) .
O1 C2 C3 C4 178.4(11) .
O2 C11 C12 N4 -178.5(10) .
O2 C11 C12 C13 1.6(16) .
O3 N4 C12 C11 -178.1(9) .
O3 N4 C12 C13 1.8(16) .
O4 C20 C21 C22 2.1(19) .
O5 C22 C23 C24 -162.8(12) .
O5 C22 C23 C28 14.2(17) .
O6 C35 C36 C37 -4(2) .
O7 C37 C38 C39 15.4(17) .
O7 C37 C38 C43 -163.4(12) .
O8 C50 C49' C44' 37(3) .
O8 C50 C49' C48' -146(2) .
O8 C50 C51 C52 2(3) .
O9 C52 C53 C54 -145.0(14) .
O9 C52 C53 C58 32.1(19) .
O10 C65 C66 C67 -4(2) .
O11 C67 C68 C69 -44.9(17) .
O11 C67 C68 C73 133.7(12) .
N1 C1 C2 O1 1.6(14) .
N1 C1 C2 C3 178.9(10) .
N1 C1 C6 C5 178.8(10) .
N1 C1 C6 C7 -0.2(16) .
N1 C9 C10 N2 -3.7(16) .
N2 N3 C11 O2 -2.3(15) .
N2 N3 C11 C12 178.7(9) .
N3 N2 C10 C9 -178.7(10) .
N3 C11 C12 N4 0.5(15) .
N3 C11 C12 C13 -179.4(11) .
C1 N1 C9 C8 -3.2(17) .
C1 N1 C9 C10 175.4(10) .
C1 C2 C3 C4 1.2(17) .
C1 C6 C7 C8 -0.9(18) .
C2 C1 C6 C5 -1.1(16) .
C2 C1 C6 C7 179.9(11) .
C2 C3 C4 C5 1.2(19) .
C3 C4 C5 C6 -3.5(19) .
C4 C5 C6 C1 3.4(17) .
C4 C5 C6 C7 -177.7(12) .
C5 C6 C7 C8 -179.8(12) .
C6 C1 C2 O1 -178.5(10) .
C6 C1 C2 C3 -1.2(16) .
C6 C7 C8 C9 0(2) .
C7 C8 C9 N1 2(2) .
C7 C8 C9 C10 -176.3(12) .
C8 C9 C10 N2 174.9(12) .
C9 N1 C1 C2 -177.9(10) .
C9 N1 C1 C6 2.2(16) .
C10 N2 N3 Tb2 -1.4(14) .
C10 N2 N3 C11 174.9(10) .
C14 C15 C16 C17 0(4) .
C14 C19 C20 O4 26.4(17) .
C14 C19 C20 C21 -152.2(13) .
C15 C14 C19 C18 -3(3) .
C15 C14 C19 C20 175.6(18) .
C15 C16 C17 C18 -1(3) .
C16 C17 C18 C19 0(2) .
C17 C18 C19 C14 1.5(19) .
C17 C18 C19 C20 -176.9(12) .
C18 C19 C20 O4 -155.3(11) .
C18 C19 C20 C21 26.1(17) .
C19 C14 C15 C16 2(4) .
C19 C20 C21 C22 -179.4(11) .
C20 C21 C22 O5 8.5(19) .
C20 C21 C22 C23 -170.4(11) .
C21 C22 C23 C24 16.2(18) .
C21 C22 C23 C28 -166.7(13) .
C22 C23 C24 C25 177.6(14) .
C22 C23 C28 C27 -175.0(17) .
C23 C24 C25 C26 -1(3) .
C24 C23 C28 C27 2(2) .
C24 C25 C26 C27 -1(3) .
C25 C26 C27 C28 4(4) .
C26 C27 C28 C23 -4(3) .
C28 C23 C24 C25 0(2) .
C29 C30 C31 C32 0(2) .
C29 C34 C35 O6 -20.2(16) .
C29 C34 C35 C36 151.0(12) .
C30 C29 C34 C33 4.4(18) .
C30 C29 C34 C35 -174.2(11) .
C30 C31 C32 C33 2(2) .
C31 C32 C33 C34 -1(2) .
C32 C33 C34 C29 -2(2) .
C32 C33 C34 C35 176.0(13) .
C33 C34 C35 O6 161.3(12) .
C33 C34 C35 C36 -27.5(18) .
C34 C29 C30 C31 -3(2) .
C34 C35 C36 C37 -174.6(12) .
C35 C36 C37 O7 8(2) .
C35 C36 C37 C38 -177.2(11) .
C36 C37 C38 C39 -159.5(13) .
C36 C37 C38 C43 21.7(19) .
C37 C38 C39 C40 -179.0(13) .
C37 C38 C43 C42 179.3(14) .
C38 C39 C40 C41 0(2) .
C39 C38 C43 C42 0(2) .
C39 C40 C41 C42 0(2) .
C40 C41 C42 C43 0(2) .
C41 C42 C43 C38 0(2) .
C43 C38 C39 C40 0(2) .
C44 C45 C46 C47 0.0 .
C44 C49 C50 O8 -4.7(18) .
C44 C49 C50 C51 176.6(15) .
C45 C44 C49 C48 0.0 .
C45 C44 C49 C50 -172.6(15) .
C45 C46 C47 C48 0.0 .
C46 C47 C48 C49 0.0 .
C47 C48 C49 C44 0.0 .
C47 C48 C49 C50 172.4(15) .
C48 C49 C50 O8 -177.2(11) .
C48 C49 C50 C51 4(2) .
C49 C44 C45 C46 0.0 .
C49 C50 C51 C52 -179.6(16) .
C50 C51 C52 O9 3(3) .
C50 C51 C52 C53 -179.4(16) .
C44' C45' C46' C47' 0.0 .
C45' C44' C49' C50 177(3) .
C45' C44' C49' C48' 0.0 .
C45' C46' C47' C48' 0.0 .
C46' C47' C48' C49' 0.0 .
C47' C48' C49' C50 -176(3) .
C47' C48' C49' C44' 0.0 .
C49' C50 C51 C52 -160(2) .
C49' C44' C45' C46' 0.0 .
C51 C50 C49' C44' -159.9(19) .
C51 C50 C49' C48' 16(4) .
C51 C52 C53 C54 37(2) .
C51 C52 C53 C58 -145.7(16) .
C52 C53 C54 C55 177.5(15) .
C52 C53 C58 C57 -178.7(15) .
C53 C54 C55 C56 0(3) .
C54 C53 C58 C57 -1(2) .
C54 C55 C56 C57 0(3) .
C55 C56 C57 C58 -1(3) .
C56 C57 C58 C53 2(3) .
C58 C53 C54 C55 0(2) .
C59 C60 C61 C62 2(2) .
C59 C64 C65 O10 -2.7(17) .
C59 C64 C65 C66 179.1(12) .
C60 C59 C64 C63 2(2) .
C60 C59 C64 C65 178.3(12) .
C60 C61 C62 C63 -2(3) .
C61 C62 C63 C64 1(3) .
C62 C63 C64 C59 -1(2) .
C62 C63 C64 C65 -177.5(14) .
C63 C64 C65 O10 173.8(13) .
C63 C64 C65 C66 -4.5(19) .
C64 C59 C60 C61 -2(2) .
C64 C65 C66 C67 174.1(12) .
C65 C66 C67 O11 -3(2) .
C65 C66 C67 C68 179.0(12) .
C66 C67 C68 C69 133.3(13) .
C66 C67 C68 C73 -48.1(17) .
C67 C68 C69 C70 -178.3(12) .
C67 C68 C73 C72 179.1(13) .
C68 C69 C70 C71 -1(2) .
C69 C68 C73 C72 -2(2) .
C69 C70 C71 C72 -2(2) .
C70 C71 C72 C73 3(2) .
C71 C72 C73 C68 -1(2) .
C73 C68 C69 C70 3.1(19) .
C76 N5 C74 O12 175.6(18) .
C75 N5 C74 O12 -4.3(18) .
C75' N5' C74' O12 12(4) .
C76' N5' C74' O12 -168(4) .
