# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1585585'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H84 Gd4 N12 O16 S6, C2 H3 N'
_chemical_formula_sum            'C106 H87 Gd4 N13 O16 S6'
_chemical_formula_weight         2620.24
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.115(5)
_cell_length_b                   12.699(4)
_cell_length_c                   28.477(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.116(8)
_cell_angle_gamma                90
_cell_volume                     5344(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51638
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7934
_reflns_number_total             12314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         2.428
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         12314
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.084
_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)+(0.0780P)²+22.3270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40 = C41-C42 = C39'-C40' = C41'-C42'
 1.35 with sigma of 0.01
 S3-C39 = S3-C42 = S3'-C39' = S3'-C42'
 1.72 with sigma of 0.01
 C38-C39 = C38'-C39' = C40-C41 = C40'-C41'
 1.45 with sigma of 0.01
 N6-C38 = N6-C38'
 1.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C38') \\sim Ueq,
Uanis(S3') \\sim Ueq, Uanis(C39') \\sim Ueq, Uanis(C40') \\sim Ueq, Uanis(C41')
\\sim Ueq, Uanis(C42') \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(S3) = Uanis(C39') =
Uanis(C40') = Uanis(C41') = Uanis(C42') = Uanis(S3')
4. Others
 Sof(C38')=Sof(H38')=Sof(S3')=Sof(C39')=Sof(C40')=Sof(H40')=Sof(C41')=
 Sof(H41')=Sof(C42')=Sof(H42')=1-FVAR(1)
 Sof(C38)=Sof(H38)=Sof(S3)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=
 Sof(C42)=Sof(H42)=FVAR(1)
 Fixed Sof: N7(0.5) C53(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
5.a Riding coordinates:
 C48(H48A,H48B,H48C)
5.b Ternary CH refined with riding coordinates:
 O8(H8)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C38'(H38'), C40'(H40'), C41'(H41'),
 C42'(H42'), C45(H45), C50(H50)
5.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 1.01390(3) 0.81626(4) 0.07865(2) 0.03628(14) Uani 1 1 d . . . . .
Gd2 Gd 0.87519(3) 1.03306(4) -0.00134(2) 0.03790(14) Uani 1 1 d . . . . .
S1 S 1.5844(2) 0.3840(3) 0.16338(13) 0.0799(10) Uani 1 1 d . . . . .
S2 S 0.8159(3) 1.3336(3) 0.31379(14) 0.0964(14) Uani 1 1 d . . . . .
O1 O 1.1432(4) 0.7963(5) 0.0418(2) 0.0414(15) Uani 1 1 d . . . . .
O2 O 0.9001(4) 0.9511(5) 0.0756(2) 0.0386(14) Uani 1 1 d . . . . .
O3 O 0.8986(4) 1.0243(5) -0.0829(2) 0.0426(15) Uani 1 1 d . . . . .
O4 O 0.9201(5) 0.7177(5) 0.1175(3) 0.0502(17) Uani 1 1 d . . . . .
O5 O 0.9524(4) 0.6825(5) 0.0253(2) 0.0454(16) Uani 1 1 d . . . . .
O6 O 0.7356(4) 1.0680(5) 0.0178(3) 0.0530(18) Uani 1 1 d . . . . .
O7 O 0.7811(4) 0.8893(5) -0.0291(2) 0.0483(16) Uani 1 1 d . . . . .
O8 O 1.0205(4) 1.1065(5) -0.0023(2) 0.0367(14) Uani 1 1 d . . . . .
H8 H 1.040022 1.159413 0.023838 0.044 Uiso 1 1 calc R . . . .
N1 N 1.1217(5) 0.6671(6) 0.1139(3) 0.0435(19) Uani 1 1 d . . . . .
N2 N 1.4132(6) 0.5009(7) 0.1120(4) 0.058(2) Uani 1 1 d . . . . .
N3 N 0.9079(5) 1.1632(6) 0.0695(3) 0.0424(19) Uani 1 1 d . . . . .
N4 N 0.8626(6) 1.2010(7) 0.2324(3) 0.052(2) Uani 1 1 d . . . . .
N5 N 0.9299(5) 1.1153(7) -0.1631(3) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.8736(7) 0.7831(7) -0.2485(4) 0.066(3) Uani 1 1 d D . . . .
C1 C 1.1982(6) 0.6558(7) 0.0948(3) 0.042(2) Uani 1 1 d . . . . .
C2 C 1.2069(6) 0.7256(7) 0.0562(3) 0.039(2) Uani 1 1 d . . . . .
C3 C 1.2830(7) 0.7141(8) 0.0364(4) 0.046(2) Uani 1 1 d . . . . .
H3 H 1.289708 0.756999 0.010084 0.056 Uiso 1 1 calc R . . . .
C4 C 1.3491(7) 0.6406(9) 0.0548(4) 0.056(3) Uani 1 1 d . . . . .
H4 H 1.401592 0.637188 0.041427 0.067 Uiso 1 1 calc R . . . .
C5 C 1.3422(7) 0.5732(8) 0.0909(4) 0.052(3) Uani 1 1 d . . . . .
C6 C 1.2650(7) 0.5793(8) 0.1125(4) 0.045(2) Uani 1 1 d . . . . .
C7 C 1.2501(7) 0.5118(7) 0.1485(4) 0.046(2) Uani 1 1 d . . . . .
H7 H 1.292899 0.458415 0.160474 0.055 Uiso 1 1 calc R . . . .
C8 C 1.1750(9) 0.5224(8) 0.1663(4) 0.059(3) Uani 1 1 d . . . . .
H8A H 1.165017 0.477379 0.191332 0.071 Uiso 1 1 calc R . . . .
C9 C 1.1116(8) 0.6002(7) 0.1478(4) 0.053(3) Uani 1 1 d . . . . .
H9 H 1.058214 0.604967 0.160280 0.064 Uiso 1 1 calc R . . . .
C10 C 1.4626(7) 0.4609(9) 0.0846(5) 0.059(3) Uani 1 1 d . . . . .
H10 H 1.444827 0.470902 0.050875 0.071 Uiso 1 1 calc R . . . .
C11 C 1.5429(7) 0.4023(9) 0.1032(5) 0.062(3) Uani 1 1 d . . . . .
C12 C 1.5998(9) 0.3598(11) 0.0770(5) 0.073(4) Uani 1 1 d . . . . .
H12 H 1.588608 0.361199 0.042930 0.087 Uiso 1 1 calc R . . . .
C13 C 1.6780(9) 0.3128(10) 0.1063(5) 0.076(4) Uani 1 1 d . . . . .
H13 H 1.725395 0.282001 0.093672 0.091 Uiso 1 1 calc R . . . .
C14 C 1.6780(8) 0.3166(11) 0.1537(6) 0.081(4) Uani 1 1 d . . . . .
H14 H 1.723228 0.286298 0.178240 0.098 Uiso 1 1 calc R . . . .
C15 C 0.8953(6) 1.1219(8) 0.1113(4) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.8867(6) 1.0087(8) 0.1132(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.8670(7) 0.9657(8) 0.1537(4) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.858041 0.891810 0.154882 0.054 Uiso 1 1 calc R . . . .
C18 C 0.8595(7) 1.0275(9) 0.1940(4) 0.050(3) Uani 1 1 d . . . . .
H18 H 0.846052 0.994761 0.221705 0.060 Uiso 1 1 calc R . . . .
C19 C 0.8717(7) 1.1351(8) 0.1933(4) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.8898(7) 1.1839(8) 0.1516(4) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.9067(7) 1.2916(8) 0.1482(4) 0.051(3) Uani 1 1 d . . . . .
H21 H 0.905802 1.336481 0.174759 0.061 Uiso 1 1 calc R . . . .
C22 C 0.9243(7) 1.3323(8) 0.1070(4) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.937745 1.404972 0.104956 0.062 Uiso 1 1 calc R . . . .
C23 C 0.9224(7) 1.2676(8) 0.0685(4) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.931901 1.297919 0.039468 0.058 Uiso 1 1 calc R . . . .
C24 C 0.8980(8) 1.1719(10) 0.2744(4) 0.067(3) Uani 1 1 d . . . . .
H24 H 0.934873 1.110664 0.278348 0.081 Uiso 1 1 calc R . . . .
C25 C 0.8858(10) 1.2258(13) 0.3163(5) 0.093(5) Uani 1 1 d . . . . .
C26 C 0.9174(14) 1.1949(16) 0.3633(7) 0.124(6) Uani 1 1 d . U . . .
H26 H 0.954480 1.134683 0.371869 0.149 Uiso 1 1 calc R . . . .
C27 C 0.8892(15) 1.2620(17) 0.3980(8) 0.135(7) Uani 1 1 d . U . . .
H27 H 0.905929 1.253036 0.431804 0.163 Uiso 1 1 calc R . . . .
C28 C 0.8339(13) 1.3418(15) 0.3749(7) 0.118(6) Uani 1 1 d . U . . .
H28 H 0.808761 1.395313 0.391412 0.141 Uiso 1 1 calc R . . . .
C29 C 0.9046(7) 1.0090(8) -0.1648(4) 0.046(2) Uani 1 1 d . . . . .
C30 C 0.8903(6) 0.9640(8) -0.1213(4) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.8666(7) 0.8575(8) -0.1222(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.853944 0.825235 -0.094235 0.059 Uiso 1 1 calc R . . . .
C32 C 0.8613(8) 0.7987(9) -0.1637(4) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.847143 0.725962 -0.162742 0.069 Uiso 1 1 calc R . . . .
C33 C 0.8753(8) 0.8394(9) -0.2056(4) 0.058(3) Uani 1 1 d . . . . .
C34 C 0.8970(7) 0.9490(8) -0.2075(4) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.9102(7) 1.0006(9) -0.2484(4) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.905113 0.962767 -0.277572 0.063 Uiso 1 1 calc R . . . .
C36 C 0.9304(8) 1.1058(9) -0.2469(4) 0.057(3) Uani 1 1 d . . . . .
H36 H 0.937011 1.142118 -0.275159 0.069 Uiso 1 1 calc R . . . .
C37 C 0.9412(7) 1.1585(9) -0.2031(4) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.957769 1.230775 -0.202309 0.067 Uiso 1 1 calc R . . . .
C38 C 0.8348(13) 0.6950(11) -0.2602(6) 0.057(5) Uani 0.565(5) 1 d D U P A 1
H38 H 0.797324 0.666028 -0.240587 0.069 Uiso 0.565(5) 1 calc R . P A 1
S3 S 0.9004(5) 0.6896(5) -0.3443(2) 0.0758(12) Uani 0.565(5) 1 d D U P A 1
C39 C 0.8462(16) 0.6381(14) -0.3023(6) 0.0758(12) Uani 0.565(5) 1 d D U P A 1
C40 C 0.8106(16) 0.5425(14) -0.3150(7) 0.0758(12) Uani 0.565(5) 1 d D U P A 1
H40 H 0.779906 0.501054 -0.295660 0.091 Uiso 0.565(5) 1 calc R . P A 1
C41 C 0.8247(17) 0.5105(18) -0.3614(7) 0.0758(12) Uani 0.565(5) 1 d D U P A 1
H41 H 0.800788 0.447594 -0.377136 0.091 Uiso 0.565(5) 1 calc R . P A 1
C42 C 0.8757(16) 0.5798(13) -0.3798(7) 0.0758(12) Uani 0.565(5) 1 d D U P A 1
H42 H 0.895579 0.569187 -0.409007 0.091 Uiso 0.565(5) 1 calc R . P A 1
C38' C 0.8973(16) 0.6848(10) -0.2430(7) 0.050(6) Uani 0.435(5) 1 d D U P A 2
H38' H 0.922380 0.658142 -0.211933 0.060 Uiso 0.435(5) 1 calc R . P A 2
S3' S 0.8209(6) 0.6531(6) -0.3391(3) 0.0758(12) Uani 0.435(5) 1 d D U P A 2
C39' C 0.885(2) 0.6158(17) -0.2845(5) 0.0758(12) Uani 0.435(5) 1 d D U P A 2
C40' C 0.919(2) 0.5183(17) -0.2878(9) 0.0758(12) Uani 0.435(5) 1 d D U P A 2
H40' H 0.954820 0.482632 -0.261021 0.091 Uiso 0.435(5) 1 calc R . P A 2
C41' C 0.898(2) 0.472(2) -0.3354(8) 0.0758(12) Uani 0.435(5) 1 d D U P A 2
H41' H 0.915569 0.404085 -0.343445 0.091 Uiso 0.435(5) 1 calc R . P A 2
C42' C 0.849(2) 0.5411(16) -0.3666(9) 0.0758(12) Uani 0.435(5) 1 d D U P A 2
H42' H 0.831544 0.528723 -0.400149 0.091 Uiso 0.435(5) 1 calc R . P A 2
C43 C 0.8206(11) 0.6019(12) 0.1449(6) 0.095(5) Uani 1 1 d . . . . .
H43A H 0.865296 0.570016 0.170992 0.143 Uiso 1 1 calc GR . . . .
H43B H 0.774869 0.549359 0.131403 0.143 Uiso 1 1 calc GR . . . .
H43C H 0.791393 0.661374 0.157518 0.143 Uiso 1 1 calc GR . . . .
C44 C 0.8672(8) 0.6403(9) 0.1063(5) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.8507(7) 0.5909(8) 0.0620(4) 0.054(3) Uani 1 1 d . . . . .
H45 H 0.805474 0.537832 0.056727 0.065 Uiso 1 1 calc R . . . .
C46 C 0.8941(7) 0.6116(8) 0.0243(4) 0.049(3) Uani 1 1 d . . . . .
C47 C 0.8707(9) 0.5449(9) -0.0195(5) 0.068(3) Uani 1 1 d . . . . .
H47A H 0.870177 0.588378 -0.047978 0.103 Uiso 1 1 calc GR . . . .
H47B H 0.810679 0.513774 -0.021472 0.103 Uiso 1 1 calc GR . . . .
H47C H 0.915673 0.488782 -0.017849 0.103 Uiso 1 1 calc GR . . . .
C48 C 0.5996(9) 1.0675(12) 0.0455(7) 0.104(6) Uani 1 1 d . . . . .
H48A H 0.625092 1.066009 0.080117 0.156 Uiso 1 1 d R . . . .
H48B H 0.541582 1.030109 0.038837 0.156 Uiso 1 1 d R . . . .
H48C H 0.590142 1.140709 0.034777 0.156 Uiso 1 1 d R . . . .
C49 C 0.6665(7) 1.0147(10) 0.0195(4) 0.061(3) Uani 1 1 d . . . . .
C50 C 0.6473(7) 0.9145(9) -0.0002(5) 0.065(3) Uani 1 1 d . . . . .
H50 H 0.591884 0.882415 0.002580 0.078 Uiso 1 1 calc R . . . .
C51 C 0.7037(7) 0.8593(9) -0.0235(4) 0.056(3) Uani 1 1 d . . . . .
C52 C 0.6760(8) 0.7519(10) -0.0435(6) 0.078(4) Uani 1 1 d . . . . .
H52A H 0.690540 0.744787 -0.075264 0.117 Uiso 1 1 calc GR . . . .
H52B H 0.610689 0.742803 -0.046210 0.117 Uiso 1 1 calc GR . . . .
H52C H 0.708565 0.698003 -0.021921 0.117 Uiso 1 1 calc GR . . . .
N7 N 0.501(3) 0.928(5) -0.2583(17) 0.25(3) Uani 0.5 1 d . . P B 1
C53 C 0.467(4) 0.924(5) -0.230(2) 0.19(3) Uani 0.5 1 d . . P B 1
C54 C 0.427(4) 0.916(3) -0.191(2) 0.19(3) Uani 0.5 1 d . . P B 1
H54A H 0.380482 0.860569 -0.196863 0.280 Uiso 0.5 1 calc GR . P B 1
H54B H 0.398248 0.983220 -0.185859 0.280 Uiso 0.5 1 calc GR . P B 1
H54C H 0.472476 0.898221 -0.162179 0.280 Uiso 0.5 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 Gd2 3.8935(10) . ?
Gd1 Gd2 3.5871(10) 3_775 ?
Gd1 O1 2.417(6) . ?
Gd1 O2 2.416(6) . ?
Gd1 O3 2.408(6) 3_775 ?
Gd1 O4 2.337(7) . ?
Gd1 O5 2.337(6) . ?
Gd1 O8 2.343(6) 3_775 ?
Gd1 N1 2.562(8) . ?
Gd1 N5 2.530(8) 3_775 ?
Gd2 Gd2 3.8504(16) 3_775 ?
Gd2 O1 2.442(6) 3_775 ?
Gd2 O2 2.384(6) . ?
Gd2 O3 2.423(7) . ?
Gd2 O6 2.329(6) . ?
Gd2 O7 2.346(7) . ?
Gd2 O8 2.391(6) . ?
Gd2 O8 2.360(6) 3_775 ?
Gd2 N3 2.575(8) . ?
S1 C11 1.713(13) . ?
S1 C14 1.726(13) . ?
S2 C25 1.721(13) . ?
S2 C28 1.708(18) . ?
O1 C2 1.318(11) . ?
O2 C16 1.347(11) . ?
O3 C30 1.320(11) . ?
O4 C44 1.265(13) . ?
O5 C46 1.256(11) . ?
O6 C49 1.255(13) . ?
O7 C51 1.271(12) . ?
O8 H8 1.0000 . ?
N1 C1 1.383(12) . ?
N1 C9 1.319(12) . ?
N2 C5 1.444(13) . ?
N2 C10 1.292(15) . ?
N3 C15 1.349(12) . ?
N3 C23 1.345(12) . ?
N4 C19 1.421(13) . ?
N4 C24 1.260(14) . ?
N5 C29 1.401(13) . ?
N5 C37 1.308(13) . ?
N6 C33 1.412(15) . ?
N6 C38 1.274(9) . ?
N6 C38' 1.299(10) . ?
C1 C2 1.438(14) . ?
C1 C6 1.416(13) . ?
C2 C3 1.390(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(15) . ?
C5 C6 1.431(15) . ?
C6 C7 1.390(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.343(16) . ?
C8 H8A 0.9500 . ?
C8 C9 1.400(15) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.427(15) . ?
C11 C12 1.363(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.426(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.445(13) . ?
C15 C20 1.409(14) . ?
C16 C17 1.364(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.414(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(15) . ?
C19 C20 1.417(14) . ?
C20 C21 1.398(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.358(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.419(17) . ?
C25 C26 1.38(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.44(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(14) . ?
C29 C34 1.419(14) . ?
C30 C31 1.399(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(16) . ?
C33 C34 1.433(15) . ?
C34 C35 1.386(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(15) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.440(10) . ?
S3 C39 1.716(9) . ?
S3 C42 1.717(9) . ?
C39 C40 1.347(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.439(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.348(10) . ?
C42 H42 0.9500 . ?
C38' H38' 0.9500 . ?
C38' C39' 1.450(10) . ?
S3' C39' 1.721(10) . ?
S3' C42' 1.718(10) . ?
C39' C40' 1.353(10) . ?
C40' H40' 0.9500 . ?
C40' C41' 1.447(10) . ?
C41' H41' 0.9500 . ?
C41' C42' 1.350(10) . ?
C42' H42' 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.506(17) . ?
C44 C45 1.385(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(15) . ?
C46 C47 1.488(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9799 . ?
C48 H48C 0.9798 . ?
C48 C49 1.528(17) . ?
C49 C50 1.396(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(16) . ?
C51 C52 1.503(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.05(5) . ?
C53 C54 1.38(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
Gd2 Gd1 Gd2 61.80(2) 3_775 . ?
O1 Gd1 Gd2 42.70(14) . 3_775 ?
O1 Gd1 Gd2 101.84(15) . . ?
O1 Gd1 N1 65.6(2) . . ?
O1 Gd1 N5 107.9(2) . 3_775 ?
O2 Gd1 Gd2 91.21(15) . 3_775 ?
O2 Gd1 Gd2 35.51(15) . . ?
O2 Gd1 O1 133.9(2) . . ?
O2 Gd1 N1 158.1(2) . . ?
O2 Gd1 N5 83.4(2) . 3_775 ?
O3 Gd1 Gd2 42.22(16) 3_775 3_775 ?
O3 Gd1 Gd2 69.96(15) 3_775 . ?
O3 Gd1 O1 67.9(2) 3_775 . ?
O3 Gd1 O2 77.6(2) 3_775 . ?
O3 Gd1 N1 107.7(2) 3_775 . ?
O3 Gd1 N5 65.9(2) 3_775 3_775 ?
O4 Gd1 Gd2 110.50(18) . . ?
O4 Gd1 Gd2 169.93(19) . 3_775 ?
O4 Gd1 O1 140.9(2) . . ?
O4 Gd1 O2 84.2(2) . . ?
O4 Gd1 O3 143.9(2) . 3_775 ?
O4 Gd1 O8 128.7(2) . 3_775 ?
O4 Gd1 N1 79.5(3) . . ?
O4 Gd1 N5 81.3(3) . 3_775 ?
O5 Gd1 Gd2 92.41(16) . . ?
O5 Gd1 Gd2 99.35(17) . 3_775 ?
O5 Gd1 O1 83.6(2) . . ?
O5 Gd1 O2 108.0(2) . . ?
O5 Gd1 O3 141.5(2) . 3_775 ?
O5 Gd1 O4 73.8(2) . . ?
O5 Gd1 O8 73.8(2) . 3_775 ?
O5 Gd1 N1 81.4(2) . . ?
O5 Gd1 N5 151.1(3) . 3_775 ?
O8 Gd1 Gd2 34.25(14) 3_775 . ?
O8 Gd1 Gd2 41.24(14) 3_775 3_775 ?
O8 Gd1 O1 71.5(2) 3_775 . ?
O8 Gd1 O2 69.7(2) 3_775 . ?
O8 Gd1 O3 72.9(2) 3_775 3_775 ?
O8 Gd1 N1 132.2(2) 3_775 . ?
O8 Gd1 N5 134.7(2) 3_775 3_775 ?
N1 Gd1 Gd2 107.08(18) . 3_775 ?
N1 Gd1 Gd2 166.41(18) . . ?
N5 Gd1 Gd2 110.20(19) 3_775 . ?
N5 Gd1 Gd2 107.05(19) 3_775 3_775 ?
N5 Gd1 N1 79.8(3) 3_775 . ?
Gd1 Gd2 Gd1 118.20(2) 3_775 . ?
Gd1 Gd2 Gd2 63.02(2) 3_775 3_775 ?
Gd2 Gd2 Gd1 55.185(16) 3_775 . ?
O1 Gd2 Gd1 153.79(15) 3_775 . ?
O1 Gd2 Gd1 42.16(15) 3_775 3_775 ?
O1 Gd2 Gd2 102.51(15) 3_775 3_775 ?
O1 Gd2 N3 77.5(2) 3_775 . ?
O2 Gd2 Gd1 36.07(14) . . ?
O2 Gd2 Gd1 142.49(15) . 3_775 ?
O2 Gd2 Gd2 85.50(14) . 3_775 ?
O2 Gd2 O1 143.3(2) . 3_775 ?
O2 Gd2 O3 146.5(2) . . ?
O2 Gd2 O8 102.3(2) . . ?
O2 Gd2 N3 65.9(2) . . ?
O3 Gd2 Gd1 111.04(15) . . ?
O3 Gd2 Gd1 41.90(15) . 3_775 ?
O3 Gd2 Gd2 70.71(15) . 3_775 ?
O3 Gd2 O1 67.3(2) . 3_775 ?
O3 Gd2 N3 137.6(2) . . ?
O6 Gd2 Gd1 127.20(17) . 3_775 ?
O6 Gd2 Gd1 113.64(18) . . ?
O6 Gd2 Gd2 165.63(19) . 3_775 ?
O6 Gd2 O1 85.6(2) . 3_775 ?
O6 Gd2 O2 81.0(2) . . ?
O6 Gd2 O3 123.6(2) . . ?
O6 Gd2 O7 73.3(2) . . ?
O6 Gd2 O8 139.7(2) . 3_775 ?
O6 Gd2 O8 143.8(2) . . ?
O6 Gd2 N3 74.3(3) . . ?
O7 Gd2 Gd1 122.46(17) . 3_775 ?
O7 Gd2 Gd1 81.98(16) . . ?
O7 Gd2 Gd2 111.04(17) . 3_775 ?
O7 Gd2 O1 122.1(2) . 3_775 ?
O7 Gd2 O2 86.4(2) . . ?
O7 Gd2 O3 80.9(2) . . ?
O7 Gd2 O8 77.4(2) . 3_775 ?
O7 Gd2 O8 142.4(2) . . ?
O7 Gd2 N3 140.0(2) . . ?
O8 Gd2 Gd1 84.21(14) . . ?
O8 Gd2 Gd1 33.97(15) 3_775 . ?
O8 Gd2 Gd1 91.91(14) 3_775 3_775 ?
O8 Gd2 Gd1 40.23(14) . 3_775 ?
O8 Gd2 Gd2 35.59(14) . 3_775 ?
O8 Gd2 Gd2 36.14(14) 3_775 3_775 ?
O8 Gd2 O1 134.1(2) 3_775 3_775 ?
O8 Gd2 O1 70.3(2) . 3_775 ?
O8 Gd2 O2 69.9(2) 3_775 . ?
O8 Gd2 O3 77.1(2) 3_775 . ?
O8 Gd2 O3 71.8(2) . . ?
O8 Gd2 O8 71.7(2) 3_775 . ?
O8 Gd2 N3 115.5(2) 3_775 . ?
O8 Gd2 N3 74.5(2) . . ?
N3 Gd2 Gd1 90.24(17) . . ?
N3 Gd2 Gd1 95.81(18) . 3_775 ?
N3 Gd2 Gd2 95.65(17) . 3_775 ?
C11 S1 C14 92.7(7) . . ?
C28 S2 C25 92.4(8) . . ?
Gd1 O1 Gd2 95.1(2) . 3_775 ?
C2 O1 Gd1 122.7(6) . . ?
C2 O1 Gd2 139.0(6) . 3_775 ?
Gd2 O2 Gd1 108.4(2) . . ?
C16 O2 Gd1 125.5(6) . . ?
C16 O2 Gd2 118.2(5) . . ?
Gd1 O3 Gd2 95.9(2) 3_775 . ?
C30 O3 Gd1 118.9(6) . 3_775 ?
C30 O3 Gd2 144.5(6) . . ?
C44 O4 Gd1 135.3(7) . . ?
C46 O5 Gd1 135.9(7) . . ?
C49 O6 Gd2 135.1(7) . . ?
C51 O7 Gd2 134.4(7) . . ?
Gd1 O8 Gd2 98.5(2) 3_775 . ?
Gd1 O8 Gd2 111.8(2) 3_775 3_775 ?
Gd1 O8 H8 112.5 3_775 . ?
Gd2 O8 Gd2 108.3(2) 3_775 . ?
Gd2 O8 H8 112.5 3_775 . ?
Gd2 O8 H8 112.5 . . ?
C1 N1 Gd1 115.9(6) . . ?
C9 N1 Gd1 126.9(7) . . ?
C9 N1 C1 117.1(8) . . ?
C10 N2 C5 118.1(10) . . ?
C15 N3 Gd2 113.7(6) . . ?
C23 N3 Gd2 128.4(7) . . ?
C23 N3 C15 117.1(9) . . ?
C24 N4 C19 118.7(9) . . ?
C29 N5 Gd1 113.5(6) . 3_775 ?
C37 N5 Gd1 127.2(7) . 3_775 ?
C37 N5 C29 117.3(9) . . ?
C38 N6 C33 126.5(12) . . ?
C38' N6 C33 115.4(12) . . ?
N1 C1 C2 117.0(8) . . ?
N1 C1 C6 121.4(9) . . ?
C6 C1 C2 121.5(9) . . ?
O1 C2 C1 118.6(8) . . ?
O1 C2 C3 123.9(9) . . ?
C3 C2 C1 117.4(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(10) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 N2 123.2(10) . . ?
C4 C5 C6 119.4(9) . . ?
C6 C5 N2 117.2(10) . . ?
C1 C6 C5 117.9(9) . . ?
C7 C6 C1 118.2(9) . . ?
C7 C6 C5 123.8(9) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(9) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8A 120.2 . . ?
C7 C8 C9 119.6(10) . . ?
C9 C8 H8A 120.2 . . ?
N1 C9 C8 123.7(11) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N2 C10 H10 118.8 . . ?
N2 C10 C11 122.3(11) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 S1 123.1(10) . . ?
C12 C11 S1 110.7(9) . . ?
C12 C11 C10 126.1(12) . . ?
C11 C12 H12 123.6 . . ?
C11 C12 C13 112.8(12) . . ?
C13 C12 H12 123.6 . . ?
C12 C13 H13 123.4 . . ?
C14 C13 C12 113.3(12) . . ?
C14 C13 H13 123.4 . . ?
S1 C14 H14 124.8 . . ?
C13 C14 S1 110.4(10) . . ?
C13 C14 H14 124.8 . . ?
N3 C15 C16 116.8(9) . . ?
N3 C15 C20 123.0(9) . . ?
C20 C15 C16 120.2(9) . . ?
O2 C16 C15 118.7(9) . . ?
O2 C16 C17 123.4(9) . . ?
C17 C16 C15 117.9(9) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(9) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(9) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 N4 122.4(9) . . ?
C18 C19 C20 119.7(9) . . ?
C20 C19 N4 117.7(9) . . ?
C15 C20 C19 119.5(9) . . ?
C21 C20 C15 116.6(10) . . ?
C21 C20 C19 123.8(10) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(10) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(10) . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 123.5(10) . . ?
N3 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N4 C24 H24 118.2 . . ?
N4 C24 C25 123.6(11) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 S2 122.4(10) . . ?
C26 C25 S2 110.5(11) . . ?
C26 C25 C24 126.7(14) . . ?
C25 C26 H26 123.0 . . ?
C25 C26 C27 114.0(17) . . ?
C27 C26 H26 123.0 . . ?
C26 C27 H27 125.0 . . ?
C28 C27 C26 110.1(19) . . ?
C28 C27 H27 125.0 . . ?
S2 C28 H28 123.6 . . ?
C27 C28 S2 112.9(15) . . ?
C27 C28 H28 123.6 . . ?
N5 C29 C30 116.6(9) . . ?
N5 C29 C34 121.3(9) . . ?
C34 C29 C30 122.1(9) . . ?
O3 C30 C29 119.0(8) . . ?
O3 C30 C31 123.7(9) . . ?
C31 C30 C29 117.3(9) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(10) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 118.2 . . ?
C33 C32 C31 123.6(11) . . ?
C33 C32 H32 118.2 . . ?
N6 C33 C34 115.0(10) . . ?
C32 C33 N6 126.2(11) . . ?
C32 C33 C34 118.8(11) . . ?
C29 C34 C33 117.8(10) . . ?
C35 C34 C29 117.7(10) . . ?
C35 C34 C33 124.4(10) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(10) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.6(10) . . ?
C37 C36 H36 120.7 . . ?
N5 C37 C36 124.5(11) . . ?
N5 C37 H37 117.8 . . ?
C36 C37 H37 117.8 . . ?
N6 C38 H38 119.0 . . ?
N6 C38 C39 121.9(15) . . ?
C39 C38 H38 119.0 . . ?
C39 S3 C42 91.4(10) . . ?
C38 C39 S3 123.2(12) . . ?
C40 C39 C38 124.4(12) . . ?
C40 C39 S3 112.3(13) . . ?
C39 C40 H40 124.0 . . ?
C39 C40 C41 111.9(18) . . ?
C41 C40 H40 124.0 . . ?
C40 C41 H41 123.8 . . ?
C42 C41 C40 112(2) . . ?
C42 C41 H41 123.8 . . ?
S3 C42 H42 124.1 . . ?
C41 C42 S3 111.8(16) . . ?
C41 C42 H42 124.1 . . ?
N6 C38' H38' 120.0 . . ?
N6 C38' C39' 119.9(18) . . ?
C39' C38' H38' 120.0 . . ?
C42' S3' C39' 92.1(12) . . ?
C38' C39' S3' 121.3(15) . . ?
C40' C39' C38' 128.8(15) . . ?
C40' C39' S3' 109.9(16) . . ?
C39' C40' H40' 122.6 . . ?
C39' C40' C41' 115(2) . . ?
C41' C40' H40' 122.6 . . ?
C40' C41' H41' 125.1 . . ?
C42' C41' C40' 110(2) . . ?
C42' C41' H41' 125.1 . . ?
S3' C42' H42' 123.5 . . ?
C41' C42' S3' 112.9(19) . . ?
C41' C42' H42' 123.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O4 C44 C43 115.8(12) . . ?
O4 C44 C45 124.4(11) . . ?
C45 C44 C43 119.8(11) . . ?
C44 C45 H45 116.8 . . ?
C44 C45 C46 126.3(10) . . ?
C46 C45 H45 116.8 . . ?
O5 C46 C45 123.9(9) . . ?
O5 C46 C47 118.0(10) . . ?
C45 C46 C47 118.0(10) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.4 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 110.4 . . ?
C49 C48 H48C 109.5 . . ?
O6 C49 C48 115.0(12) . . ?
O6 C49 C50 125.4(11) . . ?
C50 C49 C48 119.5(11) . . ?
C49 C50 H50 118.0 . . ?
C51 C50 C49 124.1(10) . . ?
C51 C50 H50 118.0 . . ?
O7 C51 C50 125.9(11) . . ?
O7 C51 C52 114.6(11) . . ?
C50 C51 C52 119.5(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 177(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
Gd1 O1 C2 C1 1.5(11) . . . . ?
Gd1 O1 C2 C3 -178.4(7) . . . . ?
Gd1 O2 C16 C15 120.1(8) . . . . ?
Gd1 O2 C16 C17 -58.6(12) . . . . ?
Gd1 O3 C30 C29 -21.6(11) 3_775 . . . ?
Gd1 O3 C30 C31 159.6(8) 3_775 . . . ?
Gd1 O4 C44 C43 179.3(9) . . . . ?
Gd1 O4 C44 C45 -0.7(18) . . . . ?
Gd1 O5 C46 C45 -4.4(16) . . . . ?
Gd1 O5 C46 C47 176.2(7) . . . . ?
Gd1 N1 C1 C2 -2.4(10) . . . . ?
Gd1 N1 C1 C6 177.2(7) . . . . ?
Gd1 N1 C9 C8 -177.9(8) . . . . ?
Gd1 N5 C29 C30 16.5(11) 3_775 . . . ?
Gd1 N5 C29 C34 -161.3(8) 3_775 . . . ?
Gd1 N5 C37 C36 162.3(8) 3_775 . . . ?
Gd2 O1 C2 C1 155.8(7) 3_775 . . . ?
Gd2 O1 C2 C3 -24.1(15) 3_775 . . . ?
Gd2 O2 C16 C15 -25.4(10) . . . . ?
Gd2 O2 C16 C17 155.9(8) . . . . ?
Gd2 O3 C30 C29 170.7(7) . . . . ?
Gd2 O3 C30 C31 -8.1(17) . . . . ?
Gd2 O6 C49 C48 166.2(9) . . . . ?
Gd2 O6 C49 C50 -14.2(18) . . . . ?
Gd2 O7 C51 C50 5.9(17) . . . . ?
Gd2 O7 C51 C52 -172.0(8) . . . . ?
Gd2 N3 C15 C16 13.9(10) . . . . ?
Gd2 N3 C15 C20 -165.7(7) . . . . ?
Gd2 N3 C23 C22 168.7(7) . . . . ?
S1 C11 C12 C13 -0.5(16) . . . . ?
S2 C25 C26 C27 -3(2) . . . . ?
O1 C2 C3 C4 177.4(9) . . . . ?
O2 C16 C17 C18 175.5(9) . . . . ?
O3 C30 C31 C32 -178.5(9) . . . . ?
O4 C44 C45 C46 5.7(19) . . . . ?
O6 C49 C50 C51 2(2) . . . . ?
N1 C1 C2 O1 0.8(13) . . . . ?
N1 C1 C2 C3 -179.3(8) . . . . ?
N1 C1 C6 C5 -179.7(9) . . . . ?
N1 C1 C6 C7 2.9(14) . . . . ?
N2 C5 C6 C1 175.0(9) . . . . ?
N2 C5 C6 C7 -7.8(15) . . . . ?
N2 C10 C11 S1 -2.9(17) . . . . ?
N2 C10 C11 C12 -178.3(13) . . . . ?
N3 C15 C16 O2 6.2(13) . . . . ?
N3 C15 C16 C17 -175.1(9) . . . . ?
N3 C15 C20 C19 176.6(9) . . . . ?
N3 C15 C20 C21 -5.9(14) . . . . ?
N4 C19 C20 C15 -177.2(9) . . . . ?
N4 C19 C20 C21 5.5(15) . . . . ?
N4 C24 C25 S2 3(2) . . . . ?
N4 C24 C25 C26 175.5(18) . . . . ?
N5 C29 C30 O3 2.1(14) . . . . ?
N5 C29 C30 C31 -179.0(9) . . . . ?
N5 C29 C34 C33 176.9(9) . . . . ?
N5 C29 C34 C35 -3.8(15) . . . . ?
N6 C33 C34 C29 -176.7(9) . . . . ?
N6 C33 C34 C35 4.1(16) . . . . ?
N6 C38 C39 S3 -8(3) . . . . ?
N6 C38 C39 C40 176(2) . . . . ?
N6 C38' C39' S3' -13(4) . . . . ?
N6 C38' C39' C40' 167(3) . . . . ?
C1 N1 C9 C8 2.6(15) . . . . ?
C1 C2 C3 C4 -2.5(14) . . . . ?
C1 C6 C7 C8 -1.9(14) . . . . ?
C2 C1 C6 C5 0.0(14) . . . . ?
C2 C1 C6 C7 -177.4(9) . . . . ?
C2 C3 C4 C5 3.1(17) . . . . ?
C3 C4 C5 N2 -176.2(10) . . . . ?
C3 C4 C5 C6 -2.0(17) . . . . ?
C4 C5 C6 C1 0.5(15) . . . . ?
C4 C5 C6 C7 177.7(10) . . . . ?
C5 N2 C10 C11 169.9(10) . . . . ?
C5 C6 C7 C8 -179.1(10) . . . . ?
C6 C1 C2 O1 -178.9(8) . . . . ?
C6 C1 C2 C3 1.0(13) . . . . ?
C6 C7 C8 C9 1.2(16) . . . . ?
C7 C8 C9 N1 -1.7(17) . . . . ?
C9 N1 C1 C2 177.1(9) . . . . ?
C9 N1 C1 C6 -3.2(13) . . . . ?
C10 N2 C5 C4 -33.7(16) . . . . ?
C10 N2 C5 C6 152.0(10) . . . . ?
C10 C11 C12 C13 175.4(12) . . . . ?
C11 S1 C14 C13 2.4(12) . . . . ?
C11 C12 C13 C14 2.4(19) . . . . ?
C12 C13 C14 S1 -3.1(17) . . . . ?
C14 S1 C11 C10 -177.1(11) . . . . ?
C14 S1 C11 C12 -1.0(11) . . . . ?
C15 N3 C23 C22 -0.5(14) . . . . ?
C15 C16 C17 C18 -3.2(15) . . . . ?
C15 C20 C21 C22 2.1(15) . . . . ?
C16 C15 C20 C19 -2.9(14) . . . . ?
C16 C15 C20 C21 174.6(9) . . . . ?
C16 C17 C18 C19 0.4(16) . . . . ?
C17 C18 C19 N4 178.4(9) . . . . ?
C17 C18 C19 C20 1.4(15) . . . . ?
C18 C19 C20 C15 0.0(15) . . . . ?
C18 C19 C20 C21 -177.3(10) . . . . ?
C19 N4 C24 C25 -173.5(13) . . . . ?
C19 C20 C21 C22 179.4(10) . . . . ?
C20 C15 C16 O2 -174.3(8) . . . . ?
C20 C15 C16 C17 4.5(14) . . . . ?
C20 C21 C22 C23 2.1(16) . . . . ?
C21 C22 C23 N3 -3.1(16) . . . . ?
C23 N3 C15 C16 -175.4(8) . . . . ?
C23 N3 C15 C20 5.1(14) . . . . ?
C24 N4 C19 C18 44.2(16) . . . . ?
C24 N4 C19 C20 -138.7(11) . . . . ?
C24 C25 C26 C27 -176.1(19) . . . . ?
C25 S2 C28 C27 -2.4(19) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 S2 1(3) . . . . ?
C28 S2 C25 C24 176.4(16) . . . . ?
C28 S2 C25 C26 3.2(17) . . . . ?
C29 N5 C37 C36 -0.5(16) . . . . ?
C29 C30 C31 C32 2.6(15) . . . . ?
C29 C34 C35 C36 0.5(16) . . . . ?
C30 C29 C34 C33 -0.8(15) . . . . ?
C30 C29 C34 C35 178.5(9) . . . . ?
C30 C31 C32 C33 -2.3(17) . . . . ?
C31 C32 C33 N6 177.9(11) . . . . ?
C31 C32 C33 C34 0.2(18) . . . . ?
C32 C33 C34 C29 1.3(16) . . . . ?
C32 C33 C34 C35 -178.0(11) . . . . ?
C33 N6 C38 C39 -172.5(17) . . . . ?
C33 N6 C38' C39' 171(2) . . . . ?
C33 C34 C35 C36 179.7(11) . . . . ?
C34 C29 C30 O3 180.0(9) . . . . ?
C34 C29 C30 C31 -1.1(15) . . . . ?
C34 C35 C36 C37 2.6(17) . . . . ?
C35 C36 C37 N5 -2.7(18) . . . . ?
C37 N5 C29 C30 -178.4(9) . . . . ?
C37 N5 C29 C34 3.8(14) . . . . ?
C38 N6 C33 C32 22(2) . . . . ?
C38 N6 C33 C34 -160.7(15) . . . . ?
C38 C39 C40 C41 174(2) . . . . ?
S3 C39 C40 C41 -2(3) . . . . ?
C39 S3 C42 C41 3(2) . . . . ?
C39 C40 C41 C42 4(3) . . . . ?
C40 C41 C42 S3 -5(3) . . . . ?
C42 S3 C39 C38 -176(2) . . . . ?
C42 S3 C39 C40 0(2) . . . . ?
C38' N6 C33 C32 -29(2) . . . . ?
C38' N6 C33 C34 148.3(15) . . . . ?
C38' C39' C40' C41' -177(3) . . . . ?
S3' C39' C40' C41' 3(4) . . . . ?
C39' S3' C42' C41' 6(3) . . . . ?
C39' C40' C41' C42' 1(4) . . . . ?
C40' C41' C42' S3' -5(4) . . . . ?
C42' S3' C39' C38' 175(3) . . . . ?
C42' S3' C39' C40' -5(3) . . . . ?
C43 C44 C45 C46 -174.3(12) . . . . ?
C44 C45 C46 O5 -3.2(18) . . . . ?
C44 C45 C46 C47 176.2(11) . . . . ?
C48 C49 C50 C51 -178.7(13) . . . . ?
C49 C50 C51 O7 2(2) . . . . ?
C49 C50 C51 C52 -179.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1585589'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H84 Er4 N12 O16 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C108 H90 Er4 N14 O16 S6'
_chemical_formula_weight         2701.33
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.189(2)
_cell_length_b                   12.7422(19)
_cell_length_c                   28.246(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.961(2)
_cell_angle_gamma                90
_cell_volume                     5327.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  27.5
_exptl_absorpt_correction_T_min  3.1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46259
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9974
_reflns_number_total             12173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12173
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_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
2. Restrained distances
 N4-C24 = N4-C24'
 1.29 with sigma of 0.01
 H8-O8
 0.82 with sigma of 0.02
 C24-C25 = C24'-C25'
 1.5 with sigma of 0.01
 S2-C25 = S2-C28 = S2'-C25' = S2'-C28'
 1.72 with sigma of 0.01
 C27-C28 = C27'-C28'
 1.44 with sigma of 0.01
 C25'-C26' = C27'-C28' = C25-C26 = C27-C28
 1.37 with sigma of 0.01
 N7-C53
 1.12 with sigma of 0.01
 N7-C54
 2.66 with sigma of 0.01
 C1AA-C0AA
 1.25 with sigma of 0.02
 C53-C54
 1.25 with sigma of 0.02
 C26'-N2AA_$1
 2.2 with sigma of 0.02
 H26'-N2AA_$1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C54, C53, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S2') \\sim Ueq, Uanis(C25') \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C27')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(S2) = Uanis(C25') =
Uanis(S2') = Uanis(C28') = Uanis(C27') = Uanis(C26')
Uanis(N2AA) = Uanis(C1AA) = Uanis(C0AA) = Uanis(C54) = Uanis(C53) = Uanis(N7)
5. Others
 Sof(S2')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=
 Sof(H27')=Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(S2)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(N2AA)=Sof(C1AA)=1-FVAR(2)
 Sof(N7)=Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C26(H26),
  C27(H27), C28(H28), C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42),
  C45(H45), C50(H50)
6.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Er1 Er 1.01584(2) -0.67997(2) 0.57721(2) 0.01865(5) Uani 1 1 d . . . . .
Er2 Er 0.87830(2) -0.46792(2) 0.49837(2) 0.01835(5) Uani 1 1 d . . . . .
S1 S 1.58022(9) -1.11776(11) 0.66318(5) 0.0524(3) Uani 1 1 d . . . . .
S3 S 0.81384(10) -0.17451(10) 0.81451(4) 0.0481(3) Uani 1 1 d . . . . .
O1 O 1.14140(18) -0.69808(19) 0.54199(9) 0.0231(5) Uani 1 1 d . . . . .
O2 O 1.10056(18) -0.52437(18) 0.58181(8) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.90278(17) -0.55002(18) 0.57406(9) 0.0209(5) Uani 1 1 d . . . . .
O4 O 0.9241(2) -0.7763(2) 0.61421(10) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.95898(19) -0.80987(19) 0.52252(10) 0.0277(6) Uani 1 1 d . . . . .
O6 O 0.74121(18) -0.4327(2) 0.51557(10) 0.0285(6) Uani 1 1 d . . . . .
O7 O 0.78715(18) -0.6100(2) 0.47066(9) 0.0259(6) Uani 1 1 d . . . . .
O8 O 0.98060(17) -0.60298(18) 0.50206(8) 0.0179(5) Uani 1 1 d D . . . .
N1 N 1.1206(2) -0.8268(2) 0.61347(11) 0.0272(7) Uani 1 1 d . . . . .
N2 N 1.4068(2) -0.9980(3) 0.61184(14) 0.0351(8) Uani 1 1 d . . . . .
N3 N 1.0674(2) -0.6131(2) 0.66180(11) 0.0265(7) Uani 1 1 d . . . . .
N4 N 1.1195(3) -0.2854(3) 0.74975(12) 0.0383(9) Uani 1 1 d D . . . .
N5 N 0.9074(2) -0.3395(2) 0.56799(11) 0.0218(6) Uani 1 1 d . . . . .
N6 N 0.8569(2) -0.3065(3) 0.73187(11) 0.0304(8) Uani 1 1 d . . . . .
C1 C 1.1091(3) -0.8923(3) 0.64789(15) 0.0345(9) Uani 1 1 d . . . . .
H1 H 1.056315 -0.884892 0.660387 0.041 Uiso 1 1 calc R . . . .
C2 C 1.1703(3) -0.9718(3) 0.66689(15) 0.0380(10) Uani 1 1 d . . . . .
H2 H 1.158971 -1.016699 0.691728 0.046 Uiso 1 1 calc R . . . .
C3 C 1.2461(3) -0.9842(3) 0.64944(15) 0.0322(9) Uani 1 1 d . . . . .
H3 H 1.288477 -1.037604 0.662201 0.039 Uiso 1 1 calc R . . . .
C4 C 1.2617(3) -0.9175(3) 0.61231(13) 0.0261(8) Uani 1 1 d . . . . .
C5 C 1.3373(3) -0.9271(3) 0.59086(15) 0.0291(8) Uani 1 1 d . . . . .
C6 C 1.3429(3) -0.8604(3) 0.55360(16) 0.0332(9) Uani 1 1 d . . . . .
H6 H 1.393721 -0.866080 0.539334 0.040 Uiso 1 1 calc R . . . .
C7 C 1.2775(3) -0.7842(3) 0.53548(15) 0.0289(8) Uani 1 1 d . . . . .
H7 H 1.283718 -0.741740 0.508785 0.035 Uiso 1 1 calc R . . . .
C8 C 1.2040(3) -0.7704(3) 0.55615(13) 0.0232(8) Uani 1 1 d . . . . .
C9 C 1.1957(3) -0.8393(3) 0.59481(13) 0.0237(8) Uani 1 1 d . . . . .
C10 C 1.4536(3) -1.0396(3) 0.58428(18) 0.0373(10) Uani 1 1 d . . . . .
H10 H 1.433380 -1.031114 0.550149 0.045 Uiso 1 1 calc R . . . .
C11 C 1.5355(3) -1.0987(3) 0.60227(17) 0.0394(10) Uani 1 1 d . . . . .
C12 C 1.5920(4) -1.1384(4) 0.5754(2) 0.0528(13) Uani 1 1 d . . . . .
H12 H 1.579636 -1.135062 0.540900 0.063 Uiso 1 1 calc R . . . .
C13 C 1.6706(4) -1.1849(4) 0.6037(2) 0.0533(14) Uani 1 1 d . . . . .
H13 H 1.716390 -1.216379 0.590474 0.064 Uiso 1 1 calc R . . . .
C14 C 1.6737(4) -1.1797(4) 0.6517(2) 0.0525(13) Uani 1 1 d . . . . .
H14 H 1.721630 -1.206949 0.676151 0.063 Uiso 1 1 calc R . . . .
C15 C 1.0552(3) -0.6590(3) 0.70183(14) 0.0316(9) Uani 1 1 d . . . . .
H15 H 1.038919 -0.731117 0.700350 0.038 Uiso 1 1 calc R . . . .
C16 C 1.0651(3) -0.6065(3) 0.74637(14) 0.0340(9) Uani 1 1 d . . . . .
H16 H 1.059036 -0.643486 0.774668 0.041 Uiso 1 1 calc R . . . .
C17 C 1.0836(3) -0.5022(3) 0.74848(14) 0.0330(9) Uani 1 1 d . . . . .
H17 H 1.086577 -0.464599 0.777829 0.040 Uiso 1 1 calc R . . . .
C18 C 1.0984(3) -0.4497(3) 0.70674(13) 0.0278(8) Uani 1 1 d . . . . .
C19 C 1.1202(3) -0.3411(3) 0.70654(14) 0.0317(9) Uani 1 1 d . . . . .
C20 C 1.1350(3) -0.2979(3) 0.66412(15) 0.0334(9) Uani 1 1 d . . . . .
H20 H 1.148622 -0.225196 0.663465 0.040 Uiso 1 1 calc R . . . .
C21 C 1.1305(3) -0.3578(3) 0.62201(14) 0.0271(8) Uani 1 1 d . . . . .
H21 H 1.143541 -0.325617 0.594031 0.033 Uiso 1 1 calc R . . . .
C22 C 1.1074(3) -0.4634(3) 0.62044(13) 0.0239(8) Uani 1 1 d . . . . .
C23 C 1.0913(3) -0.5096(3) 0.66384(13) 0.0258(8) Uani 1 1 d . . . . .
S2 S 1.09635(12) -0.19000(11) 0.84380(5) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
C24 C 1.1607(4) -0.2017(4) 0.76024(17) 0.0349(12) Uani 0.842(2) 1 d D . P A 1
H24 H 1.197291 -0.175793 0.739582 0.042 Uiso 0.842(2) 1 calc R . P A 1
C25 C 1.1548(5) -0.1416(4) 0.80337(19) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
C26 C 1.1911(5) -0.0461(4) 0.8174(2) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
H26 H 1.225139 -0.006600 0.799225 0.058 Uiso 0.842(2) 1 calc R . P A 1
C27 C 1.1733(4) -0.0119(5) 0.8614(2) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
H27 H 1.194626 0.052512 0.876678 0.058 Uiso 0.842(2) 1 calc R . P A 1
C28 C 1.1211(4) -0.0824(4) 0.8802(2) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
H28 H 1.101619 -0.072340 0.909565 0.058 Uiso 0.842(2) 1 calc R . P A 1
S2' S 1.1820(6) -0.1480(6) 0.8399(3) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
C24' C 1.1017(18) -0.1863(8) 0.7424(7) 0.029(6) Uani 0.158(2) 1 d D . P A 2
H24' H 1.076712 -0.161627 0.710431 0.035 Uiso 0.158(2) 1 calc R . P A 2
C25' C 1.1202(18) -0.1109(18) 0.7839(5) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
C26' C 1.0550(18) -0.0449(13) 0.7931(10) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
H26' H 0.992335 -0.042746 0.778327 0.058 Uiso 0.158(2) 1 calc DR . P A 2
C27' C 1.115(2) 0.032(2) 0.8378(10) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
H27' H 1.121031 0.106502 0.839129 0.058 Uiso 0.158(2) 1 calc R . P A 2
C28' C 1.155(3) -0.0437(18) 0.8724(8) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
H28' H 1.164022 -0.038303 0.906706 0.058 Uiso 0.158(2) 1 calc R . P A 2
C29 C 0.9208(3) -0.2370(3) 0.56708(14) 0.0261(8) Uani 1 1 d . . . . .
H29 H 0.930753 -0.206442 0.538042 0.031 Uiso 1 1 calc R . . . .
C30 C 0.9209(3) -0.1712(3) 0.60683(15) 0.0291(9) Uani 1 1 d . . . . .
H30 H 0.933626 -0.098534 0.605045 0.035 Uiso 1 1 calc R . . . .
C31 C 0.9028(3) -0.2125(3) 0.64801(14) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.901116 -0.168251 0.674879 0.034 Uiso 1 1 calc R . . . .
C32 C 0.8865(3) -0.3207(3) 0.65073(13) 0.0235(8) Uani 1 1 d . . . . .
C33 C 0.8676(3) -0.3716(3) 0.69236(13) 0.0265(8) Uani 1 1 d . . . . .
C34 C 0.8558(3) -0.4777(3) 0.69191(13) 0.0288(9) Uani 1 1 d . . . . .
H34 H 0.840413 -0.510658 0.719102 0.035 Uiso 1 1 calc R . . . .
C35 C 0.8660(3) -0.5399(3) 0.65203(14) 0.0264(8) Uani 1 1 d . . . . .
H35 H 0.858569 -0.613789 0.653149 0.032 Uiso 1 1 calc R . . . .
C36 C 0.8868(2) -0.4943(3) 0.61136(12) 0.0210(7) Uani 1 1 d . . . . .
C37 C 0.8929(2) -0.3825(3) 0.61010(12) 0.0208(7) Uani 1 1 d . . . . .
C38 C 0.8894(3) -0.3397(4) 0.77436(16) 0.0403(11) Uani 1 1 d . . . . .
H38 H 0.924516 -0.402070 0.778134 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8755(4) -0.2871(4) 0.81758(16) 0.0462(12) Uani 1 1 d . . . . .
C40 C 0.9096(4) -0.3168(5) 0.86500(18) 0.0623(17) Uani 1 1 d . . . . .
H40 H 0.945745 -0.377572 0.874084 0.075 Uiso 1 1 calc R . . . .
C41 C 0.8850(5) -0.2470(5) 0.89867(19) 0.0680(18) Uani 1 1 d . . . . .
H41 H 0.901650 -0.255991 0.932908 0.082 Uiso 1 1 calc R . . . .
C42 C 0.8351(4) -0.1665(5) 0.87652(19) 0.0595(16) Uani 1 1 d . . . . .
H42 H 0.813947 -0.110968 0.893488 0.071 Uiso 1 1 calc R . . . .
C43 C 0.8270(4) -0.8963(4) 0.6410(2) 0.0587(15) Uani 1 1 d . . . . .
H43A H 0.797808 -0.838164 0.654344 0.088 Uiso 1 1 calc GR . . . .
H43B H 0.872096 -0.929024 0.667111 0.088 Uiso 1 1 calc GR . . . .
H43C H 0.781363 -0.948408 0.626623 0.088 Uiso 1 1 calc GR . . . .
C44 C 0.8724(3) -0.8551(3) 0.60269(17) 0.0337(9) Uani 1 1 d . . . . .
C45 C 0.8583(3) -0.9064(3) 0.55824(16) 0.0357(10) Uani 1 1 d . . . . .
H45 H 0.815579 -0.962020 0.552698 0.043 Uiso 1 1 calc R . . . .
C46 C 0.9020(3) -0.8824(3) 0.52107(15) 0.0309(9) Uani 1 1 d . . . . .
C47 C 0.8806(4) -0.9472(3) 0.47539(17) 0.0428(11) Uani 1 1 d . . . . .
H47A H 0.859522 -0.901220 0.447337 0.064 Uiso 1 1 calc GR . . . .
H47B H 0.833353 -0.998270 0.477426 0.064 Uiso 1 1 calc GR . . . .
H47C H 0.935140 -0.984432 0.471646 0.064 Uiso 1 1 calc GR . . . .
C48 C 0.6061(4) -0.4325(4) 0.5425(2) 0.0554(14) Uani 1 1 d . . . . .
H48A H 0.637333 -0.412874 0.575511 0.083 Uiso 1 1 calc GR . . . .
H48B H 0.556670 -0.480960 0.543874 0.083 Uiso 1 1 calc GR . . . .
H48C H 0.581643 -0.369431 0.524361 0.083 Uiso 1 1 calc GR . . . .
C49 C 0.6714(3) -0.4849(3) 0.51744(16) 0.0323(9) Uani 1 1 d . . . . .
C50 C 0.6535(3) -0.5850(3) 0.49830(16) 0.0358(10) Uani 1 1 d . . . . .
H50 H 0.598355 -0.617213 0.500907 0.043 Uiso 1 1 calc R . . . .
C51 C 0.7111(3) -0.6419(3) 0.47540(15) 0.0303(9) Uani 1 1 d . . . . .
C52 C 0.6829(3) -0.7492(3) 0.4551(2) 0.0475(12) Uani 1 1 d . . . . .
H52A H 0.688033 -0.752566 0.421193 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.620195 -0.762419 0.456904 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.722258 -0.802398 0.474138 0.071 Uiso 1 1 calc GR . . . .
N7 N 0.9957(10) -0.9544(12) 0.7374(5) 0.0771(15) Uani 0.392(6) 1 d D U P B 1
C53 C 0.9650(13) -0.9488(16) 0.7719(6) 0.0771(15) Uani 0.392(6) 1 d D U P B 1
C54 C 0.9395(13) -0.9239(14) 0.8185(5) 0.0771(15) Uani 0.392(6) 1 d D U P B 1
H54A H 0.877529 -0.896763 0.811808 0.116 Uiso 0.392(6) 1 calc GR . P B 1
H54B H 0.980851 -0.870834 0.836174 0.116 Uiso 0.392(6) 1 calc GR . P B 1
H54C H 0.943234 -0.987664 0.838252 0.116 Uiso 0.392(6) 1 calc GR . P B 1
H8 H 0.959(4) -0.654(3) 0.487(2) 0.07(2) Uiso 1 1 d D . . . .
C0AA C 0.8534(7) -0.8992(9) 0.7775(4) 0.0771(15) Uani 0.608(6) 1 d D . P B 2
H0AA H 0.829508 -0.958780 0.756627 0.116 Uiso 0.608(6) 1 calc GR . P B 2
H0AB H 0.828929 -0.833699 0.761662 0.116 Uiso 0.608(6) 1 calc GR . P B 2
H0AC H 0.835627 -0.905978 0.808672 0.116 Uiso 0.608(6) 1 calc GR . P B 2
N2AA N 1.0216(7) -0.8894(8) 0.7584(4) 0.0771(15) Uani 0.608(6) 1 d D . P B 2
C1AA C 0.9569(8) -0.8978(10) 0.7863(5) 0.0771(15) Uani 0.608(6) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Er1 Er2 3.4976(4) 3_746 ?
Er1 Er2 3.8127(4) . ?
Er1 O1 2.352(3) . ?
Er1 O2 2.351(2) . ?
Er1 O3 2.373(2) . ?
Er1 O4 2.279(3) . ?
Er1 O5 2.296(3) . ?
Er1 O8 2.290(2) . ?
Er1 N1 2.521(3) . ?
Er1 N3 2.492(3) . ?
Er1 H8 2.52(6) . ?
Er2 Er2 3.7672(7) 3_746 ?
Er2 O1 2.390(2) 3_746 ?
Er2 O2 2.360(2) 3_746 ?
Er2 O3 2.334(2) . ?
Er2 O6 2.286(3) . ?
Er2 O7 2.307(3) . ?
Er2 O8 2.305(2) . ?
Er2 O8 2.328(2) 3_746 ?
Er2 N5 2.520(3) . ?
S1 C11 1.719(5) . ?
S1 C14 1.717(5) . ?
S3 C39 1.705(5) . ?
S3 C42 1.712(5) . ?
O1 C8 1.319(4) . ?
O2 C22 1.325(4) . ?
O3 C36 1.337(4) . ?
O4 C44 1.271(5) . ?
O5 C46 1.261(5) . ?
O6 C49 1.262(5) . ?
O7 C51 1.259(5) . ?
O8 H8 0.81(2) . ?
N1 C1 1.322(5) . ?
N1 C9 1.368(5) . ?
N2 C5 1.415(5) . ?
N2 C10 1.280(6) . ?
N3 C15 1.322(5) . ?
N3 C23 1.367(5) . ?
N4 C19 1.414(5) . ?
N4 C24 1.240(5) . ?
N4 C24' 1.300(10) . ?
N5 C29 1.324(5) . ?
N5 C37 1.371(4) . ?
N6 C33 1.428(5) . ?
N6 C38 1.264(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(6) . ?
C4 C5 1.419(6) . ?
C4 C9 1.422(5) . ?
C5 C6 1.370(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(6) . ?
C8 C9 1.429(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.446(6) . ?
C11 C12 1.365(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.346(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.417(6) . ?
C18 C19 1.423(6) . ?
C18 C23 1.416(5) . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 C23 1.429(5) . ?
S2 C25 1.711(5) . ?
S2 C28 1.704(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.459(6) . ?
C25 C26 1.358(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
S2' C25' 1.714(10) . ?
S2' C28' 1.718(10) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.494(10) . ?
C25' C26' 1.367(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.70(4) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.409(7) . ?
C28' H28' 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.400(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(5) . ?
C32 C33 1.428(5) . ?
C32 C37 1.413(5) . ?
C33 C34 1.363(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.414(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(5) . ?
C36 C37 1.429(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.449(6) . ?
C39 C40 1.376(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.413(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.344(8) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.503(6) . ?
C44 C45 1.388(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(6) . ?
C46 C47 1.505(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.498(6) . ?
C49 C50 1.389(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(6) . ?
C51 C52 1.507(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.172(9) . ?
C53 C54 1.488(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.537(13) . ?
N2AA C1AA 1.394(16) . ?

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
Er2 Er1 Er2 61.860(11) 3_746 . ?
Er2 Er1 H8 45.5(12) . . ?
Er2 Er1 H8 54.0(12) 3_746 . ?
O1 Er1 Er2 102.27(6) . . ?
O1 Er1 Er2 42.88(6) . 3_746 ?
O1 Er1 O3 134.54(8) . . ?
O1 Er1 N1 66.48(10) . . ?
O1 Er1 N3 109.20(10) . . ?
O1 Er1 H8 73.2(15) . . ?
O2 Er1 Er2 42.15(6) . 3_746 ?
O2 Er1 Er2 69.88(6) . . ?
O2 Er1 O1 67.69(9) . . ?
O2 Er1 O3 78.24(9) . . ?
O2 Er1 N1 108.40(10) . . ?
O2 Er1 N3 66.95(9) . . ?
O2 Er1 H8 90.3(9) . . ?
O3 Er1 Er2 91.67(6) . 3_746 ?
O3 Er1 Er2 35.56(6) . . ?
O3 Er1 N1 156.79(10) . . ?
O3 Er1 N3 82.33(9) . . ?
O3 Er1 H8 77.9(14) . . ?
O4 Er1 Er2 109.79(7) . . ?
O4 Er1 Er2 169.16(7) . 3_746 ?
O4 Er1 O1 141.10(9) . . ?
O4 Er1 O2 144.31(9) . . ?
O4 Er1 O3 83.19(9) . . ?
O4 Er1 O5 75.16(10) . . ?
O4 Er1 O8 128.03(10) . . ?
O4 Er1 N1 78.98(11) . . ?
O4 Er1 N3 80.64(10) . . ?
O4 Er1 H8 115.3(12) . . ?
O5 Er1 Er2 92.51(7) . . ?
O5 Er1 Er2 97.63(7) . 3_746 ?
O5 Er1 O1 82.13(9) . . ?
O5 Er1 O2 139.77(9) . . ?
O5 Er1 O3 108.54(9) . . ?
O5 Er1 N1 81.15(10) . . ?
O5 Er1 N3 151.81(10) . . ?
O5 Er1 H8 54.7(8) . . ?
O8 Er1 Er2 34.06(6) . . ?
O8 Er1 Er2 41.18(6) . 3_746 ?
O8 Er1 O1 72.13(8) . . ?
O8 Er1 O2 72.62(8) . . ?
O8 Er1 O3 69.49(8) . . ?
O8 Er1 O5 73.19(9) . . ?
O8 Er1 N1 133.61(9) . . ?
O8 Er1 N3 134.45(9) . . ?
O8 Er1 H8 18.5(7) . . ?
N1 Er1 Er2 108.25(8) . 3_746 ?
N1 Er1 Er2 167.64(8) . . ?
N1 Er1 H8 123.3(13) . . ?
N3 Er1 Er2 109.33(7) . . ?
N3 Er1 Er2 108.21(7) . 3_746 ?
N3 Er1 N1 80.22(10) . . ?
N3 Er1 H8 152.5(8) . . ?
Er1 Er2 Er1 118.139(10) 3_746 . ?
Er1 Er2 Er2 63.184(8) 3_746 3_746 ?
Er2 Er2 Er1 54.955(6) 3_746 . ?
O1 Er2 Er1 42.05(6) 3_746 3_746 ?
O1 Er2 Er1 154.09(6) 3_746 . ?
O1 Er2 Er2 102.76(6) 3_746 3_746 ?
O1 Er2 N5 77.23(9) 3_746 . ?
O2 Er2 Er1 41.97(6) 3_746 3_746 ?
O2 Er2 Er1 110.88(6) 3_746 . ?
O2 Er2 Er2 70.75(6) 3_746 3_746 ?
O2 Er2 O1 66.95(8) 3_746 3_746 ?
O2 Er2 N5 137.58(9) 3_746 . ?
O3 Er2 Er1 143.13(6) . 3_746 ?
O3 Er2 Er1 36.24(6) . . ?
O3 Er2 Er2 85.78(6) . 3_746 ?
O3 Er2 O1 144.20(8) . 3_746 ?
O3 Er2 O2 146.36(8) . 3_746 ?
O3 Er2 N5 67.18(9) . . ?
O6 Er2 Er1 126.11(7) . 3_746 ?
O6 Er2 Er1 114.88(7) . . ?
O6 Er2 Er2 166.65(7) . 3_746 ?
O6 Er2 O1 84.57(9) . 3_746 ?
O6 Er2 O2 122.59(9) . 3_746 ?
O6 Er2 O3 81.88(9) . . ?
O6 Er2 O7 73.75(10) . . ?
O6 Er2 O8 143.94(9) . 3_746 ?
O6 Er2 O8 140.67(9) . . ?
O6 Er2 N5 73.47(10) . . ?
O7 Er2 Er1 81.40(6) . . ?
O7 Er2 Er1 122.60(6) . 3_746 ?
O7 Er2 Er2 110.42(7) . 3_746 ?
O7 Er2 O1 122.10(9) . 3_746 ?
O7 Er2 O2 80.91(9) . 3_746 ?
O7 Er2 O3 85.37(9) . . ?
O7 Er2 O8 141.79(9) . 3_746 ?
O7 Er2 N5 139.58(10) . . ?
O8 Er2 Er1 83.90(6) 3_746 . ?
O8 Er2 Er1 91.85(6) . 3_746 ?
O8 Er2 Er1 40.36(6) 3_746 3_746 ?
O8 Er2 Er1 33.80(6) . . ?
O8 Er2 Er2 35.81(6) . 3_746 ?
O8 Er2 Er2 35.41(6) 3_746 3_746 ?
O8 Er2 O1 133.90(9) . 3_746 ?
O8 Er2 O1 70.79(9) 3_746 3_746 ?
O8 Er2 O2 71.79(8) 3_746 3_746 ?
O8 Er2 O2 77.11(8) . 3_746 ?
O8 Er2 O3 69.92(8) . . ?
O8 Er2 O3 102.77(8) 3_746 . ?
O8 Er2 O7 77.09(9) . . ?
O8 Er2 O8 71.22(10) . 3_746 ?
O8 Er2 N5 116.81(9) . . ?
O8 Er2 N5 75.62(9) 3_746 . ?
N5 Er2 Er1 95.87(7) . 3_746 ?
N5 Er2 Er1 91.55(7) . . ?
N5 Er2 Er2 97.03(7) . 3_746 ?
C14 S1 C11 91.9(3) . . ?
C39 S3 C42 91.3(2) . . ?
Er1 O1 Er2 95.07(9) . 3_746 ?
C8 O1 Er1 122.5(2) . . ?
C8 O1 Er2 140.1(2) . 3_746 ?
Er1 O2 Er2 95.88(8) . 3_746 ?
C22 O2 Er1 118.7(2) . . ?
C22 O2 Er2 144.4(2) . 3_746 ?
Er2 O3 Er1 108.20(9) . . ?
C36 O3 Er1 126.8(2) . . ?
C36 O3 Er2 117.7(2) . . ?
C44 O4 Er1 135.6(3) . . ?
C46 O5 Er1 134.6(3) . . ?
C49 O6 Er2 136.0(3) . . ?
C51 O7 Er2 135.4(3) . . ?
Er1 O8 Er2 112.13(9) . . ?
Er1 O8 Er2 98.45(9) . 3_746 ?
Er1 O8 H8 97(5) . . ?
Er2 O8 Er2 108.78(10) . 3_746 ?
Er2 O8 H8 113(5) . . ?
Er2 O8 H8 125(5) 3_746 . ?
C1 N1 Er1 126.2(3) . . ?
C1 N1 C9 118.0(3) . . ?
C9 N1 Er1 115.7(2) . . ?
C10 N2 C5 118.3(4) . . ?
C15 N3 Er1 126.5(3) . . ?
C15 N3 C23 118.6(3) . . ?
C23 N3 Er1 113.2(2) . . ?
C24 N4 C19 122.5(4) . . ?
C24' N4 C19 113.0(9) . . ?
C29 N5 Er2 128.8(2) . . ?
C29 N5 C37 117.8(3) . . ?
C37 N5 Er2 112.6(2) . . ?
C38 N6 C33 117.3(3) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 123.5(4) . . ?
C3 C4 C9 117.3(4) . . ?
C5 C4 C9 119.2(3) . . ?
N2 C5 C4 118.4(4) . . ?
C6 C5 N2 123.3(4) . . ?
C6 C5 C4 118.0(4) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.3(4) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
O1 C8 C7 123.8(3) . . ?
O1 C8 C9 118.6(3) . . ?
C7 C8 C9 117.6(3) . . ?
N1 C9 C4 122.1(3) . . ?
N1 C9 C8 116.6(3) . . ?
C4 C9 C8 121.3(4) . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C11 123.6(4) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 S1 122.7(4) . . ?
C12 C11 S1 110.4(4) . . ?
C12 C11 C10 126.6(5) . . ?
C11 C12 H12 123.3 . . ?
C11 C12 C13 113.4(5) . . ?
C13 C12 H12 123.3 . . ?
C12 C13 H13 123.7 . . ?
C14 C13 C12 112.7(5) . . ?
C14 C13 H13 123.7 . . ?
S1 C14 H14 124.2 . . ?
C13 C14 S1 111.6(4) . . ?
C13 C14 H14 124.2 . . ?
N3 C15 H15 118.4 . . ?
N3 C15 C16 123.3(4) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 122.9(4) . . ?
C23 C18 C17 117.5(4) . . ?
C23 C18 C19 119.5(4) . . ?
N4 C19 C18 115.9(4) . . ?
C20 C19 N4 125.6(4) . . ?
C20 C19 C18 118.3(3) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
O2 C22 C21 124.6(3) . . ?
O2 C22 C23 117.9(3) . . ?
C21 C22 C23 117.5(3) . . ?
N3 C23 C18 121.6(3) . . ?
N3 C23 C22 117.2(3) . . ?
C18 C23 C22 121.2(3) . . ?
C28 S2 C25 92.0(3) . . ?
N4 C24 H24 119.0 . . ?
N4 C24 C25 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 S2 120.5(4) . . ?
C26 C25 S2 111.5(4) . . ?
C26 C25 C24 128.1(5) . . ?
C25 C26 H26 123.5 . . ?
C25 C26 C27 113.0(5) . . ?
C27 C26 H26 123.5 . . ?
C26 C27 H27 123.8 . . ?
C28 C27 C26 112.4(5) . . ?
C28 C27 H27 123.8 . . ?
S2 C28 H28 124.4 . . ?
C27 C28 S2 111.1(4) . . ?
C27 C28 H28 124.4 . . ?
C25' S2' C28' 97.5(11) . . ?
N4 C24' H24' 119.9 . . ?
N4 C24' C25' 120.2(16) . . ?
C25' C24' H24' 119.9 . . ?
C24' C25' S2' 121.0(15) . . ?
C26' C25' S2' 105.4(15) . . ?
C26' C25' C24' 122(2) . . ?
C25' C26' H26' 129.1 . . ?
C25' C26' C27' 102(2) . . ?
C27' C26' H26' 129.1 . . ?
C26' C27' H27' 129.5 . . ?
C28' C27' C26' 101(2) . . ?
C28' C27' H27' 129.5 . . ?
S2' C28' H28' 127.0 . . ?
C27' C28' S2' 106.0(18) . . ?
C27' C28' H28' 127.0 . . ?
N5 C29 H29 118.4 . . ?
N5 C29 C30 123.2(3) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 124.1(3) . . ?
C31 C32 C37 117.2(3) . . ?
C37 C32 C33 118.6(3) . . ?
C32 C33 N6 117.3(3) . . ?
C34 C33 N6 123.1(3) . . ?
C34 C33 C32 119.5(3) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
O3 C36 C35 123.1(3) . . ?
O3 C36 C37 119.0(3) . . ?
C35 C36 C37 117.8(3) . . ?
N5 C37 C32 122.4(3) . . ?
N5 C37 C36 116.3(3) . . ?
C32 C37 C36 121.2(3) . . ?
N6 C38 H38 118.4 . . ?
N6 C38 C39 123.1(4) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 S3 121.9(3) . . ?
C40 C39 S3 111.3(4) . . ?
C40 C39 C38 126.8(4) . . ?
C39 C40 H40 123.7 . . ?
C39 C40 C41 112.5(5) . . ?
C41 C40 H40 123.7 . . ?
C40 C41 H41 124.0 . . ?
C42 C41 C40 112.0(5) . . ?
C42 C41 H41 124.0 . . ?
S3 C42 H42 123.6 . . ?
C41 C42 S3 112.8(4) . . ?
C41 C42 H42 123.6 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O4 C44 C43 116.6(4) . . ?
O4 C44 C45 124.4(4) . . ?
C45 C44 C43 119.0(4) . . ?
C44 C45 H45 117.5 . . ?
C44 C45 C46 125.0(4) . . ?
C46 C45 H45 117.5 . . ?
O5 C46 C45 125.1(4) . . ?
O5 C46 C47 116.4(4) . . ?
C45 C46 C47 118.5(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O6 C49 C48 115.9(4) . . ?
O6 C49 C50 124.1(4) . . ?
C50 C49 C48 120.0(4) . . ?
C49 C50 H50 117.7 . . ?
C49 C50 C51 124.5(4) . . ?
C51 C50 H50 117.7 . . ?
O7 C51 C50 124.4(4) . . ?
O7 C51 C52 116.2(4) . . ?
C50 C51 C52 119.4(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 168(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
N2AA C1AA C0AA 137.3(11) . . ?

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
Er1 O1 C8 C7 178.6(3) . . . . ?
Er1 O1 C8 C9 -0.9(4) . . . . ?
Er1 O2 C22 C21 -159.7(3) . . . . ?
Er1 O2 C22 C23 21.4(4) . . . . ?
Er1 O3 C36 C35 -58.2(5) . . . . ?
Er1 O3 C36 C37 120.5(3) . . . . ?
Er1 O4 C44 C43 177.2(3) . . . . ?
Er1 O4 C44 C45 -0.6(7) . . . . ?
Er1 O5 C46 C45 -3.8(6) . . . . ?
Er1 O5 C46 C47 176.3(3) . . . . ?
Er1 N1 C1 C2 -179.4(3) . . . . ?
Er1 N1 C9 C4 178.8(3) . . . . ?
Er1 N1 C9 C8 -2.1(4) . . . . ?
Er1 N3 C15 C16 -163.4(3) . . . . ?
Er1 N3 C23 C18 162.3(3) . . . . ?
Er1 N3 C23 C22 -16.5(4) . . . . ?
Er2 O1 C8 C7 -23.6(6) 3_746 . . . ?
Er2 O1 C8 C9 156.9(3) 3_746 . . . ?
Er2 O2 C22 C21 5.2(7) 3_746 . . . ?
Er2 O2 C22 C23 -173.7(3) 3_746 . . . ?
Er2 O3 C36 C35 155.5(3) . . . . ?
Er2 O3 C36 C37 -25.8(4) . . . . ?
Er2 O6 C49 C48 165.4(3) . . . . ?
Er2 O6 C49 C50 -14.2(6) . . . . ?
Er2 O7 C51 C50 6.9(6) . . . . ?
Er2 O7 C51 C52 -172.4(3) . . . . ?
Er2 N5 C29 C30 168.7(3) . . . . ?
Er2 N5 C37 C32 -166.5(3) . . . . ?
Er2 N5 C37 C36 15.1(4) . . . . ?
S1 C11 C12 C13 0.6(6) . . . . ?
S3 C39 C40 C41 0.0(8) . . . . ?
O1 C8 C9 N1 2.0(5) . . . . ?
O1 C8 C9 C4 -178.8(3) . . . . ?
O2 C22 C23 N3 -1.9(5) . . . . ?
O2 C22 C23 C18 179.3(4) . . . . ?
O3 C36 C37 N5 5.5(5) . . . . ?
O3 C36 C37 C32 -172.9(3) . . . . ?
O4 C44 C45 C46 3.5(7) . . . . ?
O6 C49 C50 C51 1.4(7) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
N2 C5 C6 C7 -174.6(4) . . . . ?
N2 C10 C11 S1 -1.1(7) . . . . ?
N2 C10 C11 C12 -174.9(5) . . . . ?
N3 C15 C16 C17 3.5(7) . . . . ?
N4 C19 C20 C21 -177.0(4) . . . . ?
N4 C24 C25 S2 4.7(9) . . . . ?
N4 C24 C25 C26 -175.2(6) . . . . ?
N4 C24' C25' S2' 11(4) . . . . ?
N4 C24' C25' C26' -126(2) . . . . ?
N5 C29 C30 C31 -2.9(6) . . . . ?
N6 C33 C34 C35 179.4(4) . . . . ?
N6 C38 C39 S3 -0.3(8) . . . . ?
N6 C38 C39 C40 -178.7(6) . . . . ?
C1 N1 C9 C4 -2.0(5) . . . . ?
C1 N1 C9 C8 177.2(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -177.8(4) . . . . ?
C2 C3 C4 C9 0.0(6) . . . . ?
C3 C4 C5 N2 -8.6(6) . . . . ?
C3 C4 C5 C6 177.2(4) . . . . ?
C3 C4 C9 N1 1.3(5) . . . . ?
C3 C4 C9 C8 -177.9(3) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 N2 C10 C11 169.1(4) . . . . ?
C5 C4 C9 N1 179.1(3) . . . . ?
C5 C4 C9 C8 0.0(5) . . . . ?
C5 C6 C7 C8 2.3(6) . . . . ?
C6 C7 C8 O1 177.8(4) . . . . ?
C6 C7 C8 C9 -2.7(6) . . . . ?
C7 C8 C9 N1 -177.6(3) . . . . ?
C7 C8 C9 C4 1.6(5) . . . . ?
C9 N1 C1 C2 1.4(6) . . . . ?
C9 C4 C5 N2 173.8(3) . . . . ?
C9 C4 C5 C6 -0.5(5) . . . . ?
C10 N2 C5 C4 151.8(4) . . . . ?
C10 N2 C5 C6 -34.3(6) . . . . ?
C10 C11 C12 C13 174.9(5) . . . . ?
C11 S1 C14 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 S1 0.0(7) . . . . ?
C14 S1 C11 C10 -175.1(4) . . . . ?
C14 S1 C11 C12 -0.5(4) . . . . ?
C15 N3 C23 C18 -3.5(6) . . . . ?
C15 N3 C23 C22 177.7(4) . . . . ?
C15 C16 C17 C18 -4.1(7) . . . . ?
C16 C17 C18 C19 -178.4(4) . . . . ?
C16 C17 C18 C23 1.2(6) . . . . ?
C17 C18 C19 N4 -4.9(6) . . . . ?
C17 C18 C19 C20 178.8(4) . . . . ?
C17 C18 C23 N3 2.8(6) . . . . ?
C17 C18 C23 C22 -178.5(4) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 N4 C24 C25 176.0(5) . . . . ?
C19 N4 C24' C25' -165(2) . . . . ?
C19 C18 C23 N3 -177.7(4) . . . . ?
C19 C18 C23 C22 1.1(6) . . . . ?
C19 C20 C21 C22 2.6(7) . . . . ?
C20 C21 C22 O2 179.0(4) . . . . ?
C20 C21 C22 C23 -2.1(6) . . . . ?
C21 C22 C23 N3 179.1(4) . . . . ?
C21 C22 C23 C18 0.3(6) . . . . ?
C23 N3 C15 C16 0.4(6) . . . . ?
C23 C18 C19 N4 175.6(4) . . . . ?
C23 C18 C19 C20 -0.7(6) . . . . ?
S2 C25 C26 C27 1.0(8) . . . . ?
C24 N4 C19 C18 158.8(5) . . . . ?
C24 N4 C19 C20 -25.1(7) . . . . ?
C24 C25 C26 C27 -179.0(6) . . . . ?
C25 S2 C28 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C26 C27 C28 S2 0.8(7) . . . . ?
C28 S2 C25 C24 179.6(6) . . . . ?
C28 S2 C25 C26 -0.4(5) . . . . ?
S2' C25' C26' C27' 45(2) . . . . ?
C24' N4 C19 C18 -152.5(14) . . . . ?
C24' N4 C19 C20 23.5(14) . . . . ?
C24' C25' C26' C27' -172(2) . . . . ?
C25' S2' C28' C27' -14(3) . . . . ?
C25' C26' C27' C28' -56(3) . . . . ?
C26' C27' C28' S2' 38(3) . . . . ?
C28' S2' C25' C24' -166(3) . . . . ?
C28' S2' C25' C26' -22(2) . . . . ?
C29 N5 C37 C32 3.8(5) . . . . ?
C29 N5 C37 C36 -174.6(3) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C30 C31 C32 C33 179.5(4) . . . . ?
C30 C31 C32 C37 2.0(6) . . . . ?
C31 C32 C33 N6 5.6(6) . . . . ?
C31 C32 C33 C34 -177.7(4) . . . . ?
C31 C32 C37 N5 -4.9(6) . . . . ?
C31 C32 C37 C36 173.4(4) . . . . ?
C32 C33 C34 C35 3.0(6) . . . . ?
C33 N6 C38 C39 -173.5(5) . . . . ?
C33 C32 C37 N5 177.4(3) . . . . ?
C33 C32 C37 C36 -4.3(6) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 O3 175.6(4) . . . . ?
C34 C35 C36 C37 -3.1(6) . . . . ?
C35 C36 C37 N5 -175.7(3) . . . . ?
C35 C36 C37 C32 5.9(5) . . . . ?
C37 N5 C29 C30 0.2(6) . . . . ?
C37 C32 C33 N6 -176.9(3) . . . . ?
C37 C32 C33 C34 -0.2(6) . . . . ?
C38 N6 C33 C32 -141.3(4) . . . . ?
C38 N6 C33 C34 42.2(6) . . . . ?
C38 C39 C40 C41 178.6(6) . . . . ?
C39 S3 C42 C41 -1.5(6) . . . . ?
C39 C40 C41 C42 -1.1(9) . . . . ?
C40 C41 C42 S3 1.7(8) . . . . ?
C42 S3 C39 C38 -177.9(5) . . . . ?
C42 S3 C39 C40 0.8(5) . . . . ?
C43 C44 C45 C46 -174.2(4) . . . . ?
C44 C45 C46 O5 -1.3(7) . . . . ?
C44 C45 C46 C47 178.6(4) . . . . ?
C48 C49 C50 C51 -178.2(4) . . . . ?
C49 C50 C51 O7 2.0(7) . . . . ?
C49 C50 C51 C52 -178.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1585588'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H84 Dy4 N12 O16 S6, C2 H3 N'
_chemical_formula_sum            'C106 H87 Dy4 N13 O16 S6'
_chemical_formula_weight         2641.24
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.194(3)
_cell_length_b                   12.779(2)
_cell_length_c                   28.304(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.649(4)
_cell_angle_gamma                90
_cell_volume                     5362.3(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14573
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53324
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.122
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10683
_reflns_number_total             12167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12167
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.076
_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)+(0.0446P)²+7.7295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_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
2. Restrained distances
 N4-C24 = N4-C24'
 1.3 with sigma of 0.01
 C24-C25 = C24'-C25'
 1.45 with sigma of 0.01
 C26'-C27'
 1.42 with sigma of 0.01
 C25'-C26' = C27'-C28'
 1.36 with sigma of 0.01
 S2'-C25' = S2'-C28'
 1.72 with sigma of 0.01
 O8-H8
 0.82 with sigma of 0.02
3. Restrained planarity
 C24', C25', C26', C27', C28', S2'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C24') \\sim Ueq,
Uanis(C25') \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C27') \\sim Ueq,
Uanis(C28') \\sim Ueq, Uanis(S2') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C25') = Uanis(C26') = Uanis(C27') = Uanis(C28') = Uanis(S2') = Uanis(C25)
= Uanis(S2) = Uanis(C28) = Uanis(C27) = Uanis(C26)
5. Others
 Sof(S2')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=
 Sof(H27')=Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(S2)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Fixed Sof: N7(0.5) C53(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C26(H26),
  C27(H27), C28(H28), C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42),
  C45(H45), C50(H50)
6.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.51534(2) 0.18176(2) 0.07788(2) 0.02141(5) Uani 1 1 d . . . . .
Dy2 Dy 0.37702(2) -0.03267(2) -0.00156(2) 0.02135(5) Uani 1 1 d . . . . .
S1 S 1.08182(8) 0.61675(11) 0.16352(5) 0.0544(3) Uani 1 1 d . . . . .
S3 S 0.31092(9) -0.32290(10) 0.31590(4) 0.0525(3) Uani 1 1 d . . . . .
O1 O 0.64259(16) 0.20020(19) 0.04202(9) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.60075(16) 0.02571(19) 0.08261(8) 0.0262(5) Uani 1 1 d . . . . .
O3 O 0.40168(16) 0.04989(18) 0.07498(8) 0.0244(5) Uani 1 1 d . . . . .
O4 O 0.42319(18) 0.2802(2) 0.11510(10) 0.0331(6) Uani 1 1 d . . . . .
O5 O 0.45642(18) 0.31170(19) 0.02306(10) 0.0314(6) Uani 1 1 d . . . . .
O6 O 0.28528(16) 0.1097(2) -0.02967(9) 0.0292(5) Uani 1 1 d . . . . .
O7 O 0.23881(16) -0.0665(2) 0.01583(10) 0.0316(6) Uani 1 1 d . . . . .
O8 O 0.48095(15) 0.10361(18) 0.00177(8) 0.0216(5) Uani 1 1 d D . . . .
N1 N 0.6215(2) 0.3296(2) 0.11375(11) 0.0301(7) Uani 1 1 d . . . . .
N2 N 0.9086(2) 0.4990(3) 0.11195(13) 0.0383(8) Uani 1 1 d . . . . .
N3 N 0.5681(2) 0.1147(3) 0.16287(11) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.6193(2) -0.2145(3) 0.24978(12) 0.0395(8) Uani 1 1 d D . . . .
N5 N 0.40694(19) -0.1611(2) 0.06900(11) 0.0257(6) Uani 1 1 d . . . . .
N6 N 0.3568(2) -0.1937(3) 0.23277(12) 0.0343(7) Uani 1 1 d . . . . .
C1 C 0.6099(3) 0.3959(3) 0.14787(14) 0.0374(9) Uani 1 1 d . . . . .
H1 H 0.556638 0.389781 0.160033 0.045 Uiso 1 1 calc R . . . .
C2 C 0.6720(3) 0.4747(3) 0.16714(15) 0.0419(10) Uani 1 1 d . . . . .
H2 H 0.661288 0.519125 0.192173 0.050 Uiso 1 1 calc R . . . .
C3 C 0.7476(3) 0.4863(3) 0.14943(14) 0.0352(9) Uani 1 1 d . . . . .
H3 H 0.789999 0.539499 0.161919 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7632(2) 0.4193(3) 0.11246(13) 0.0291(7) Uani 1 1 d . . . . .
C5 C 0.8394(3) 0.4279(3) 0.09124(15) 0.0338(8) Uani 1 1 d . . . . .
C6 C 0.8454(3) 0.3610(3) 0.05388(16) 0.0374(9) Uani 1 1 d . . . . .
H6 H 0.896258 0.366347 0.039561 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7795(3) 0.2851(3) 0.03605(15) 0.0337(8) Uani 1 1 d . . . . .
H7 H 0.785983 0.242095 0.009631 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7051(2) 0.2721(3) 0.05656(13) 0.0268(7) Uani 1 1 d . . . . .
C9 C 0.6970(2) 0.3415(3) 0.09512(13) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.9559(3) 0.5401(3) 0.08433(17) 0.0404(10) Uani 1 1 d . . . . .
H10 H 0.936648 0.531209 0.050302 0.049 Uiso 1 1 calc R . . . .
C11 C 1.0376(3) 0.5994(3) 0.10285(17) 0.0422(10) Uani 1 1 d . . . . .
C12 C 1.0939(3) 0.6412(4) 0.07586(19) 0.0538(12) Uani 1 1 d . . . . .
H12 H 1.081413 0.639313 0.041479 0.065 Uiso 1 1 calc R . . . .
C13 C 1.1718(3) 0.6871(4) 0.1042(2) 0.0557(13) Uani 1 1 d . . . . .
H13 H 1.217514 0.719510 0.091150 0.067 Uiso 1 1 calc R . . . .
C14 C 1.1745(3) 0.6800(4) 0.1522(2) 0.0577(14) Uani 1 1 d . . . . .
H14 H 1.222068 0.706936 0.176685 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5569(3) 0.1603(3) 0.20310(14) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.542028 0.232571 0.202061 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5661(3) 0.1071(3) 0.24719(14) 0.0373(9) Uani 1 1 d . . . . .
H16 H 0.559581 0.143530 0.275480 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5844(3) 0.0024(3) 0.24918(13) 0.0350(9) Uani 1 1 d . . . . .
H17 H 0.587543 -0.035221 0.278456 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5985(2) -0.0496(3) 0.20748(13) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.6197(3) -0.1581(3) 0.20708(14) 0.0324(8) Uani 1 1 d . . . . .
C20 C 0.6350(3) -0.2007(3) 0.16432(14) 0.0337(8) Uani 1 1 d . . . . .
H20 H 0.649516 -0.272848 0.163481 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6297(3) -0.1403(3) 0.12256(13) 0.0305(8) Uani 1 1 d . . . . .
H21 H 0.641631 -0.172428 0.094348 0.037 Uiso 1 1 calc R . . . .
C22 C 0.6073(2) -0.0348(3) 0.12119(12) 0.0265(7) Uani 1 1 d . . . . .
C23 C 0.5914(2) 0.0107(3) 0.16480(12) 0.0268(7) Uani 1 1 d . . . . .
S2 S 0.59609(12) -0.31152(12) 0.34381(5) 0.0525(3) Uani 0.829(2) 1 d . U P A 1
C24 C 0.6610(3) -0.2992(4) 0.26025(17) 0.0356(10) Uani 0.829(2) 1 d D U P A 1
H24 H 0.697793 -0.324809 0.239650 0.043 Uiso 0.829(2) 1 calc R . P A 1
C25 C 0.6545(5) -0.3588(5) 0.3028(2) 0.0525(3) Uani 0.829(2) 1 d D U P A 1
C26 C 0.6899(5) -0.4545(5) 0.3163(2) 0.0525(3) Uani 0.829(2) 1 d . U P A 1
H26 H 0.724223 -0.493104 0.297951 0.063 Uiso 0.829(2) 1 calc R . P A 1
C27 C 0.6713(5) -0.4910(5) 0.3595(2) 0.0525(3) Uani 0.829(2) 1 d . U P A 1
H27 H 0.690764 -0.556967 0.373387 0.063 Uiso 0.829(2) 1 calc R . P A 1
C28 C 0.6225(5) -0.4217(5) 0.3793(2) 0.0525(3) Uani 0.829(2) 1 d . U P A 1
H28 H 0.604854 -0.432512 0.409182 0.063 Uiso 0.829(2) 1 calc R . P A 1
S2' S 0.6842(6) -0.3530(6) 0.3398(3) 0.0525(3) Uani 0.171(2) 1 d D U P A 2
C24' C 0.6051(15) -0.3155(8) 0.2445(7) 0.036(5) Uani 0.171(2) 1 d D U P A 2
H24' H 0.586326 -0.342640 0.212606 0.043 Uiso 0.171(2) 1 calc R . P A 2
C25' C 0.6167(8) -0.3882(13) 0.2851(4) 0.0525(3) Uani 0.171(2) 1 d D U P A 2
C26' C 0.5824(14) -0.4863(14) 0.2886(8) 0.0525(3) Uani 0.171(2) 1 d D U P A 2
H26' H 0.543298 -0.521625 0.262741 0.063 Uiso 0.171(2) 1 calc R . P A 2
C27' C 0.6123(16) -0.5288(19) 0.3359(7) 0.0525(3) Uani 0.171(2) 1 d D U P A 2
H27' H 0.594648 -0.596663 0.343989 0.063 Uiso 0.171(2) 1 calc R . P A 2
C28' C 0.6680(14) -0.4669(11) 0.3691(8) 0.0525(3) Uani 0.171(2) 1 d D U P A 2
H28' H 0.692864 -0.483672 0.402066 0.063 Uiso 0.171(2) 1 calc R . P A 2
C29 C 0.4205(2) -0.2639(3) 0.06800(14) 0.0299(8) Uani 1 1 d . . . . .
H29 H 0.429727 -0.294451 0.038873 0.036 Uiso 1 1 calc R . . . .
C30 C 0.4218(3) -0.3289(3) 0.10795(15) 0.0330(8) Uani 1 1 d . . . . .
H30 H 0.435366 -0.401250 0.106319 0.040 Uiso 1 1 calc R . . . .
C31 C 0.4036(3) -0.2877(3) 0.14930(14) 0.0318(8) Uani 1 1 d . . . . .
H31 H 0.402223 -0.331638 0.176221 0.038 Uiso 1 1 calc R . . . .
C32 C 0.3867(2) -0.1794(3) 0.15173(13) 0.0273(7) Uani 1 1 d . . . . .
C33 C 0.3673(2) -0.1297(3) 0.19321(13) 0.0296(8) Uani 1 1 d . . . . .
C34 C 0.3561(2) -0.0228(3) 0.19291(13) 0.0301(8) Uani 1 1 d . . . . .
H34 H 0.340945 0.010103 0.220169 0.036 Uiso 1 1 calc R . . . .
C35 C 0.3664(2) 0.0393(3) 0.15333(13) 0.0285(7) Uani 1 1 d . . . . .
H35 H 0.359757 0.113074 0.154760 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3862(2) -0.0059(3) 0.11225(12) 0.0247(7) Uani 1 1 d . . . . .
C37 C 0.3929(2) -0.1181(3) 0.11097(12) 0.0233(7) Uani 1 1 d . . . . .
C38 C 0.3903(3) -0.1612(4) 0.27556(15) 0.0443(11) Uani 1 1 d . . . . .
H38 H 0.426781 -0.100080 0.279184 0.053 Uiso 1 1 calc R . . . .
C39 C 0.3759(3) -0.2119(4) 0.31860(16) 0.0468(11) Uani 1 1 d . . . . .
C40 C 0.4088(4) -0.1817(5) 0.36546(18) 0.0622(15) Uani 1 1 d . . . . .
H40 H 0.445437 -0.121554 0.374255 0.075 Uiso 1 1 calc R . . . .
C41 C 0.3824(4) -0.2498(5) 0.39979(19) 0.0696(17) Uani 1 1 d . . . . .
H41 H 0.399078 -0.240317 0.433874 0.083 Uiso 1 1 calc R . . . .
C42 C 0.3309(4) -0.3292(5) 0.37786(19) 0.0674(17) Uani 1 1 d . . . . .
H42 H 0.307987 -0.383058 0.394952 0.081 Uiso 1 1 calc R . . . .
C43 C 0.3276(4) 0.4014(4) 0.1427(2) 0.0637(15) Uani 1 1 d . . . . .
H43A H 0.295723 0.344886 0.155289 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.284679 0.456541 0.129050 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.374025 0.430501 0.169026 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.3716(3) 0.3588(3) 0.10363(16) 0.0362(9) Uani 1 1 d . . . . .
C45 C 0.3566(3) 0.4091(3) 0.05924(16) 0.0402(9) Uani 1 1 d . . . . .
H45 H 0.313987 0.464566 0.053892 0.048 Uiso 1 1 calc R . . . .
C46 C 0.3995(3) 0.3844(3) 0.02161(15) 0.0340(8) Uani 1 1 d . . . . .
C47 C 0.3780(3) 0.4487(4) -0.02413(18) 0.0506(12) Uani 1 1 d . . . . .
H47A H 0.431158 0.489782 -0.026884 0.076 Uiso 1 1 calc GR . . . .
H47B H 0.327740 0.496001 -0.023080 0.076 Uiso 1 1 calc GR . . . .
H47C H 0.361300 0.402119 -0.052167 0.076 Uiso 1 1 calc GR . . . .
C48 C 0.1809(3) 0.2490(4) -0.0452(2) 0.0531(12) Uani 1 1 d . . . . .
H48A H 0.212690 0.302938 -0.023300 0.080 Uiso 1 1 calc GR . . . .
H48B H 0.115671 0.257443 -0.048582 0.080 Uiso 1 1 calc GR . . . .
H48C H 0.195911 0.256097 -0.076968 0.080 Uiso 1 1 calc GR . . . .
C49 C 0.2092(2) 0.1421(3) -0.02461(15) 0.0340(8) Uani 1 1 d . . . . .
C50 C 0.1515(3) 0.0863(3) -0.00183(16) 0.0383(9) Uani 1 1 d . . . . .
H50 H 0.096263 0.118516 0.000583 0.046 Uiso 1 1 calc R . . . .
C51 C 0.1694(3) -0.0137(3) 0.01770(16) 0.0371(9) Uani 1 1 d . . . . .
C52 C 0.1032(4) -0.0654(4) 0.0435(2) 0.0625(15) Uani 1 1 d . . . . .
H52A H 0.077472 -0.127716 0.025474 0.094 Uiso 1 1 calc GR . . . .
H52B H 0.054801 -0.016161 0.045591 0.094 Uiso 1 1 calc GR . . . .
H52C H 0.134745 -0.085891 0.076256 0.094 Uiso 1 1 calc GR . . . .
N7 N 0.5066(7) -0.5875(12) 0.2467(4) 0.104(4) Uani 0.5 1 d . U P B 1
C53 C 0.4702(8) -0.5938(12) 0.2778(5) 0.077(3) Uani 0.5 1 d . U P B 1
C54 C 0.4284(10) -0.5772(10) 0.3123(6) 0.094(5) Uani 0.5 1 d . U P B 1
H54A H 0.363365 -0.586197 0.299920 0.141 Uiso 0.5 1 calc GR . P B 1
H54B H 0.440594 -0.505746 0.324528 0.141 Uiso 0.5 1 calc GR . P B 1
H54C H 0.449576 -0.627155 0.338617 0.141 Uiso 0.5 1 calc GR . P B 1
H8 H 0.462(3) 0.146(3) -0.0190(12) 0.036(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 Dy2 3.8616(4) . ?
Dy1 Dy2 3.5382(4) 3_655 ?
Dy1 O1 2.384(2) . ?
Dy1 O2 2.367(2) . ?
Dy1 O3 2.401(2) . ?
Dy1 O4 2.302(3) . ?
Dy1 O5 2.315(2) . ?
Dy1 O8 2.327(2) . ?
Dy1 N1 2.546(3) . ?
Dy1 N3 2.514(3) . ?
Dy2 Dy2 3.8114(7) 3_655 ?
Dy2 O1 2.415(2) 3_655 ?
Dy2 O2 2.393(2) 3_655 ?
Dy2 O3 2.364(2) . ?
Dy2 O6 2.323(2) . ?
Dy2 O7 2.300(2) . ?
Dy2 O8 2.339(2) . ?
Dy2 O8 2.342(2) 3_655 ?
Dy2 N5 2.548(3) . ?
S1 C11 1.716(5) . ?
S1 C14 1.714(5) . ?
S3 C39 1.721(5) . ?
S3 C42 1.715(5) . ?
O1 C8 1.321(4) . ?
O2 C22 1.324(4) . ?
O3 C36 1.336(4) . ?
O4 C44 1.273(5) . ?
O5 C46 1.264(5) . ?
O6 C49 1.266(4) . ?
O7 C51 1.263(5) . ?
O8 H8 0.806(19) . ?
N1 C1 1.325(5) . ?
N1 C9 1.373(5) . ?
N2 C5 1.415(5) . ?
N2 C10 1.285(6) . ?
N3 C15 1.323(5) . ?
N3 C23 1.373(5) . ?
N4 C19 1.408(5) . ?
N4 C24 1.256(5) . ?
N4 C24' 1.313(9) . ?
N5 C29 1.330(5) . ?
N5 C37 1.368(4) . ?
N6 C33 1.424(5) . ?
N6 C38 1.277(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(5) . ?
C4 C5 1.421(6) . ?
C4 C9 1.422(5) . ?
C5 C6 1.378(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 C9 1.432(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.450(6) . ?
C11 C12 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.353(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.401(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(5) . ?
C18 C19 1.424(5) . ?
C18 C23 1.417(5) . ?
C19 C20 1.392(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 C23 1.433(5) . ?
S2 C25 1.718(6) . ?
S2 C28 1.726(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.446(6) . ?
C25 C26 1.357(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.354(9) . ?
C28 H28 0.9500 . ?
S2' C25' 1.720(10) . ?
S2' C28' 1.720(10) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.458(10) . ?
C25' C26' 1.370(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.423(10) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.371(10) . ?
C28' H28' 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.400(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.366(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(5) . ?
C32 C33 1.421(5) . ?
C32 C37 1.414(5) . ?
C33 C34 1.377(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.409(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(5) . ?
C36 C37 1.438(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.438(6) . ?
C39 C40 1.367(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.425(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.347(8) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.512(6) . ?
C44 C45 1.385(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.401(6) . ?
C46 C47 1.507(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.511(6) . ?
C49 C50 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(6) . ?
C51 C52 1.519(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.139(16) . ?
C53 C54 1.295(17) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
Dy2 Dy1 Dy2 61.822(11) 3_655 . ?
O1 Dy1 Dy2 42.85(6) . 3_655 ?
O1 Dy1 Dy2 102.18(6) . . ?
O1 Dy1 O3 134.35(8) . . ?
O1 Dy1 N1 66.08(9) . . ?
O1 Dy1 N3 108.84(9) . . ?
O2 Dy1 Dy2 69.93(6) . . ?
O2 Dy1 Dy2 42.26(6) . 3_655 ?
O2 Dy1 O1 67.77(8) . . ?
O2 Dy1 O3 77.99(8) . . ?
O2 Dy1 N1 108.12(9) . . ?
O2 Dy1 N3 66.58(9) . . ?
O3 Dy1 Dy2 91.51(6) . 3_655 ?
O3 Dy1 Dy2 35.56(6) . . ?
O3 Dy1 N1 157.25(9) . . ?
O3 Dy1 N3 82.50(9) . . ?
O4 Dy1 Dy2 110.25(7) . . ?
O4 Dy1 Dy2 169.27(7) . 3_655 ?
O4 Dy1 O1 140.55(9) . . ?
O4 Dy1 O2 144.62(9) . . ?
O4 Dy1 O3 83.92(9) . . ?
O4 Dy1 O5 74.34(9) . . ?
O4 Dy1 O8 128.48(9) . . ?
O4 Dy1 N1 78.91(10) . . ?
O4 Dy1 N3 81.18(10) . . ?
O5 Dy1 Dy2 92.15(7) . . ?
O5 Dy1 Dy2 98.03(7) . 3_655 ?
O5 Dy1 O1 82.79(9) . . ?
O5 Dy1 O2 140.28(9) . . ?
O5 Dy1 O3 108.11(9) . . ?
O5 Dy1 O8 73.26(9) . . ?
O5 Dy1 N1 81.56(10) . . ?
O5 Dy1 N3 151.82(10) . . ?
O8 Dy1 Dy2 40.89(6) . 3_655 ?
O8 Dy1 Dy2 34.25(6) . . ?
O8 Dy1 O1 71.76(8) . . ?
O8 Dy1 O2 72.55(8) . . ?
O8 Dy1 O3 69.71(8) . . ?
O8 Dy1 N1 132.97(9) . . ?
O8 Dy1 N3 134.36(9) . . ?
N1 Dy1 Dy2 167.19(7) . . ?
N1 Dy1 Dy2 107.82(7) . 3_655 ?
N3 Dy1 Dy2 107.91(7) . 3_655 ?
N3 Dy1 Dy2 109.51(7) . . ?
N3 Dy1 N1 80.22(10) . . ?
Dy1 Dy2 Dy1 118.178(11) 3_655 . ?
Dy1 Dy2 Dy2 63.264(9) 3_655 3_655 ?
Dy2 Dy2 Dy1 54.914(6) 3_655 . ?
O1 Dy2 Dy1 42.16(6) 3_655 3_655 ?
O1 Dy2 Dy1 154.15(6) 3_655 . ?
O1 Dy2 Dy2 102.93(6) 3_655 3_655 ?
O1 Dy2 N5 77.46(9) 3_655 . ?
O2 Dy2 Dy1 111.03(6) 3_655 . ?
O2 Dy2 Dy1 41.71(6) 3_655 3_655 ?
O2 Dy2 Dy2 70.76(6) 3_655 3_655 ?
O2 Dy2 O1 66.86(8) 3_655 3_655 ?
O2 Dy2 N5 137.48(9) 3_655 . ?
O3 Dy2 Dy1 36.20(6) . . ?
O3 Dy2 Dy1 142.93(6) . 3_655 ?
O3 Dy2 Dy2 85.59(6) . 3_655 ?
O3 Dy2 O1 143.92(8) . 3_655 ?
O3 Dy2 O2 146.57(8) . 3_655 ?
O3 Dy2 N5 66.68(9) . . ?
O6 Dy2 Dy1 122.37(6) . 3_655 ?
O6 Dy2 Dy1 81.55(6) . . ?
O6 Dy2 Dy2 110.37(6) . 3_655 ?
O6 Dy2 O1 121.94(9) . 3_655 ?
O6 Dy2 O2 80.94(8) . 3_655 ?
O6 Dy2 O3 85.83(9) . . ?
O6 Dy2 O8 77.29(8) . . ?
O6 Dy2 O8 141.83(8) . 3_655 ?
O6 Dy2 N5 139.77(9) . . ?
O7 Dy2 Dy1 114.51(7) . . ?
O7 Dy2 Dy1 126.51(7) . 3_655 ?
O7 Dy2 Dy2 166.56(7) . 3_655 ?
O7 Dy2 O1 84.90(9) . 3_655 ?
O7 Dy2 O2 122.64(9) . 3_655 ?
O7 Dy2 O3 81.77(9) . . ?
O7 Dy2 O6 73.34(9) . . ?
O7 Dy2 O8 140.48(9) . . ?
O7 Dy2 O8 144.35(9) . 3_655 ?
O7 Dy2 N5 74.08(9) . . ?
O8 Dy2 Dy1 40.59(6) 3_655 3_655 ?
O8 Dy2 Dy1 34.06(6) . . ?
O8 Dy2 Dy1 83.79(6) 3_655 . ?
O8 Dy2 Dy1 91.57(6) . 3_655 ?
O8 Dy2 Dy2 35.46(6) 3_655 3_655 ?
O8 Dy2 Dy2 35.51(6) . 3_655 ?
O8 Dy2 O1 70.96(8) 3_655 3_655 ?
O8 Dy2 O1 133.73(8) . 3_655 ?
O8 Dy2 O2 77.01(8) . 3_655 ?
O8 Dy2 O2 71.84(8) 3_655 3_655 ?
O8 Dy2 O3 70.16(8) . . ?
O8 Dy2 O3 102.35(8) 3_655 . ?
O8 Dy2 O8 70.97(9) . 3_655 ?
O8 Dy2 N5 75.30(8) 3_655 . ?
O8 Dy2 N5 116.43(9) . . ?
N5 Dy2 Dy1 91.14(7) . . ?
N5 Dy2 Dy1 96.00(7) . 3_655 ?
N5 Dy2 Dy2 96.73(6) . 3_655 ?
C14 S1 C11 91.8(2) . . ?
C42 S3 C39 91.3(2) . . ?
Dy1 O1 Dy2 94.99(8) . 3_655 ?
C8 O1 Dy1 122.1(2) . . ?
C8 O1 Dy2 140.4(2) . 3_655 ?
Dy1 O2 Dy2 96.03(8) . 3_655 ?
C22 O2 Dy1 118.7(2) . . ?
C22 O2 Dy2 144.2(2) . 3_655 ?
Dy2 O3 Dy1 108.24(9) . . ?
C36 O3 Dy1 126.7(2) . . ?
C36 O3 Dy2 117.7(2) . . ?
C44 O4 Dy1 135.8(3) . . ?
C46 O5 Dy1 135.3(3) . . ?
C49 O6 Dy2 135.4(3) . . ?
C51 O7 Dy2 135.9(3) . . ?
Dy1 O8 Dy2 98.53(8) . 3_655 ?
Dy1 O8 Dy2 111.69(9) . . ?
Dy1 O8 H8 111(3) . . ?
Dy2 O8 Dy2 109.03(9) . 3_655 ?
Dy2 O8 H8 110(3) . . ?
Dy2 O8 H8 116(3) 3_655 . ?
C1 N1 Dy1 126.3(3) . . ?
C1 N1 C9 117.7(3) . . ?
C9 N1 Dy1 116.0(2) . . ?
C10 N2 C5 118.3(4) . . ?
C15 N3 Dy1 126.8(3) . . ?
C15 N3 C23 118.2(3) . . ?
C23 N3 Dy1 113.2(2) . . ?
C24 N4 C19 123.2(4) . . ?
C24' N4 C19 115.9(9) . . ?
C29 N5 Dy2 128.4(2) . . ?
C29 N5 C37 118.0(3) . . ?
C37 N5 Dy2 112.8(2) . . ?
C38 N6 C33 117.9(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 123.4(3) . . ?
C3 C4 C9 117.3(3) . . ?
C5 C4 C9 119.2(3) . . ?
N2 C5 C4 118.4(4) . . ?
C6 C5 N2 123.2(4) . . ?
C6 C5 C4 118.2(3) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.8(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
O1 C8 C7 123.2(3) . . ?
O1 C8 C9 119.5(3) . . ?
C7 C8 C9 117.2(3) . . ?
N1 C9 C4 122.2(3) . . ?
N1 C9 C8 116.3(3) . . ?
C4 C9 C8 121.6(3) . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C11 122.8(4) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 S1 123.1(4) . . ?
C12 C11 S1 110.5(3) . . ?
C12 C11 C10 126.2(4) . . ?
C11 C12 H12 123.4 . . ?
C11 C12 C13 113.2(5) . . ?
C13 C12 H12 123.4 . . ?
C12 C13 H13 123.8 . . ?
C14 C13 C12 112.4(4) . . ?
C14 C13 H13 123.8 . . ?
S1 C14 H14 124.0 . . ?
C13 C14 S1 112.0(4) . . ?
C13 C14 H14 124.0 . . ?
N3 C15 H15 118.4 . . ?
N3 C15 C16 123.1(4) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 122.8(3) . . ?
C17 C18 C23 117.3(4) . . ?
C23 C18 C19 119.9(3) . . ?
N4 C19 C18 116.6(4) . . ?
C20 C19 N4 125.4(4) . . ?
C20 C19 C18 117.9(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
O2 C22 C21 124.4(3) . . ?
O2 C22 C23 118.5(3) . . ?
C21 C22 C23 117.2(3) . . ?
N3 C23 C18 122.1(3) . . ?
N3 C23 C22 116.7(3) . . ?
C18 C23 C22 121.2(3) . . ?
C25 S2 C28 91.1(3) . . ?
N4 C24 H24 119.1 . . ?
N4 C24 C25 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 S2 121.1(4) . . ?
C26 C25 S2 111.0(4) . . ?
C26 C25 C24 127.9(6) . . ?
C25 C26 H26 123.1 . . ?
C25 C26 C27 113.8(6) . . ?
C27 C26 H26 123.1 . . ?
C26 C27 H27 123.8 . . ?
C28 C27 C26 112.4(6) . . ?
C28 C27 H27 123.8 . . ?
S2 C28 H28 124.2 . . ?
C27 C28 S2 111.7(5) . . ?
C27 C28 H28 124.2 . . ?
C25' S2' C28' 95.3(11) . . ?
N4 C24' H24' 118.4 . . ?
N4 C24' C25' 123.3(15) . . ?
C25' C24' H24' 118.4 . . ?
C24' C25' S2' 119.2(14) . . ?
C26' C25' S2' 109.6(14) . . ?
C26' C25' C24' 131.2(13) . . ?
C25' C26' H26' 124.1 . . ?
C25' C26' C27' 112(2) . . ?
C27' C26' H26' 124.1 . . ?
C26' C27' H27' 121.7 . . ?
C28' C27' C26' 117(2) . . ?
C28' C27' H27' 121.7 . . ?
S2' C28' H28' 126.6 . . ?
C27' C28' S2' 106.8(17) . . ?
C27' C28' H28' 126.6 . . ?
N5 C29 H29 118.5 . . ?
N5 C29 C30 122.9(3) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 123.4(3) . . ?
C31 C32 C37 117.2(3) . . ?
C37 C32 C33 119.3(3) . . ?
C32 C33 N6 118.2(3) . . ?
C34 C33 N6 122.7(3) . . ?
C34 C33 C32 119.1(3) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.9(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
O3 C36 C35 123.1(3) . . ?
O3 C36 C37 119.2(3) . . ?
C35 C36 C37 117.7(3) . . ?
N5 C37 C32 122.5(3) . . ?
N5 C37 C36 116.6(3) . . ?
C32 C37 C36 120.9(3) . . ?
N6 C38 H38 118.2 . . ?
N6 C38 C39 123.6(4) . . ?
C39 C38 H38 118.2 . . ?
C38 C39 S3 121.8(3) . . ?
C40 C39 S3 111.1(3) . . ?
C40 C39 C38 127.1(4) . . ?
C39 C40 H40 123.5 . . ?
C39 C40 C41 113.1(5) . . ?
C41 C40 H40 123.5 . . ?
C40 C41 H41 124.2 . . ?
C42 C41 C40 111.6(5) . . ?
C42 C41 H41 124.2 . . ?
S3 C42 H42 123.5 . . ?
C41 C42 S3 113.0(4) . . ?
C41 C42 H42 123.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O4 C44 C43 116.4(4) . . ?
O4 C44 C45 124.6(4) . . ?
C45 C44 C43 119.0(4) . . ?
C44 C45 H45 117.5 . . ?
C44 C45 C46 125.1(4) . . ?
C46 C45 H45 117.5 . . ?
O5 C46 C45 124.7(4) . . ?
O5 C46 C47 116.5(4) . . ?
C45 C46 C47 118.8(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O6 C49 C48 116.3(4) . . ?
O6 C49 C50 124.6(4) . . ?
C50 C49 C48 119.1(4) . . ?
C49 C50 H50 117.8 . . ?
C49 C50 C51 124.3(4) . . ?
C51 C50 H50 117.8 . . ?
O7 C51 C50 124.5(4) . . ?
O7 C51 C52 115.7(4) . . ?
C50 C51 C52 119.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 166.5(18) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
Dy1 O1 C8 C7 -179.5(3) . . . . ?
Dy1 O1 C8 C9 0.2(4) . . . . ?
Dy1 O2 C22 C21 159.0(3) . . . . ?
Dy1 O2 C22 C23 -21.6(4) . . . . ?
Dy1 O3 C36 C35 57.5(4) . . . . ?
Dy1 O3 C36 C37 -120.5(3) . . . . ?
Dy1 O4 C44 C43 -176.3(3) . . . . ?
Dy1 O4 C44 C45 1.0(6) . . . . ?
Dy1 O5 C46 C45 3.8(6) . . . . ?
Dy1 O5 C46 C47 -176.8(3) . . . . ?
Dy1 N1 C1 C2 178.5(3) . . . . ?
Dy1 N1 C9 C4 -178.6(3) . . . . ?
Dy1 N1 C9 C8 2.4(4) . . . . ?
Dy1 N3 C15 C16 162.4(3) . . . . ?
Dy1 N3 C23 C18 -162.1(3) . . . . ?
Dy1 N3 C23 C22 17.2(4) . . . . ?
Dy2 O1 C8 C7 24.0(6) 3_655 . . . ?
Dy2 O1 C8 C9 -156.3(3) 3_655 . . . ?
Dy2 O2 C22 C21 -6.0(6) 3_655 . . . ?
Dy2 O2 C22 C23 173.4(3) 3_655 . . . ?
Dy2 O3 C36 C35 -156.2(3) . . . . ?
Dy2 O3 C36 C37 25.7(4) . . . . ?
Dy2 O6 C49 C48 172.2(3) . . . . ?
Dy2 O6 C49 C50 -7.8(6) . . . . ?
Dy2 O7 C51 C50 14.9(7) . . . . ?
Dy2 O7 C51 C52 -164.8(3) . . . . ?
Dy2 N5 C29 C30 -169.3(3) . . . . ?
Dy2 N5 C37 C32 166.3(3) . . . . ?
Dy2 N5 C37 C36 -14.8(4) . . . . ?
S1 C11 C12 C13 -0.2(6) . . . . ?
S3 C39 C40 C41 0.9(7) . . . . ?
O1 C8 C9 N1 -1.8(5) . . . . ?
O1 C8 C9 C4 179.2(3) . . . . ?
O2 C22 C23 N3 1.5(5) . . . . ?
O2 C22 C23 C18 -179.2(3) . . . . ?
O3 C36 C37 N5 -5.7(5) . . . . ?
O3 C36 C37 C32 173.1(3) . . . . ?
O4 C44 C45 C46 -3.6(7) . . . . ?
O6 C49 C50 C51 -1.2(7) . . . . ?
N1 C1 C2 C3 1.6(7) . . . . ?
N2 C5 C6 C7 174.9(4) . . . . ?
N2 C10 C11 S1 2.6(6) . . . . ?
N2 C10 C11 C12 176.6(5) . . . . ?
N3 C15 C16 C17 -2.3(6) . . . . ?
N4 C19 C20 C21 176.6(4) . . . . ?
N4 C24 C25 S2 -5.0(8) . . . . ?
N4 C24 C25 C26 174.4(6) . . . . ?
N4 C24' C25' S2' -21.5(15) . . . . ?
N4 C24' C25' C26' 158.7(16) . . . . ?
N5 C29 C30 C31 3.8(6) . . . . ?
N6 C33 C34 C35 -179.7(3) . . . . ?
N6 C38 C39 S3 -0.1(8) . . . . ?
N6 C38 C39 C40 -179.5(6) . . . . ?
C1 N1 C9 C4 2.2(5) . . . . ?
C1 N1 C9 C8 -176.8(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C2 C3 C4 C9 0.3(6) . . . . ?
C3 C4 C5 N2 7.7(6) . . . . ?
C3 C4 C5 C6 -177.1(4) . . . . ?
C3 C4 C9 N1 -1.2(5) . . . . ?
C3 C4 C9 C8 177.8(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 N2 C10 C11 -169.2(4) . . . . ?
C5 C4 C9 N1 -179.4(3) . . . . ?
C5 C4 C9 C8 -0.5(5) . . . . ?
C5 C6 C7 C8 -1.7(6) . . . . ?
C6 C7 C8 O1 -178.1(4) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C7 C8 C9 N1 177.9(3) . . . . ?
C7 C8 C9 C4 -1.1(5) . . . . ?
C9 N1 C1 C2 -2.4(6) . . . . ?
C9 C4 C5 N2 -174.2(3) . . . . ?
C9 C4 C5 C6 1.0(5) . . . . ?
C10 N2 C5 C4 -151.4(4) . . . . ?
C10 N2 C5 C6 33.7(6) . . . . ?
C10 C11 C12 C13 -174.9(5) . . . . ?
C11 S1 C14 C13 -0.3(5) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 S1 0.2(7) . . . . ?
C14 S1 C11 C10 175.2(4) . . . . ?
C14 S1 C11 C12 0.3(4) . . . . ?
C15 N3 C23 C18 3.8(5) . . . . ?
C15 N3 C23 C22 -177.0(3) . . . . ?
C15 C16 C17 C18 3.3(6) . . . . ?
C16 C17 C18 C19 178.7(4) . . . . ?
C16 C17 C18 C23 -1.0(6) . . . . ?
C17 C18 C19 N4 4.7(5) . . . . ?
C17 C18 C19 C20 -178.1(4) . . . . ?
C17 C18 C23 N3 -2.6(5) . . . . ?
C17 C18 C23 C22 178.1(3) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 N4 C24 C25 -175.9(5) . . . . ?
C19 N4 C24' C25' 169.8(9) . . . . ?
C19 C18 C23 N3 177.7(3) . . . . ?
C19 C18 C23 C22 -1.6(5) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C20 C21 C22 O2 -179.6(3) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 N3 -179.1(3) . . . . ?
C21 C22 C23 C18 0.2(5) . . . . ?
C23 N3 C15 C16 -1.3(6) . . . . ?
C23 C18 C19 N4 -175.6(3) . . . . ?
C23 C18 C19 C20 1.6(5) . . . . ?
S2 C25 C26 C27 -0.3(8) . . . . ?
C24 N4 C19 C18 -158.3(4) . . . . ?
C24 N4 C19 C20 24.8(6) . . . . ?
C24 C25 C26 C27 -179.8(6) . . . . ?
C25 S2 C28 C27 -1.6(6) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C26 C27 C28 S2 1.7(8) . . . . ?
C28 S2 C25 C24 -179.4(6) . . . . ?
C28 S2 C25 C26 1.1(6) . . . . ?
S2' C25' C26' C27' 0.1(4) . . . . ?
C24' N4 C19 C18 155.4(11) . . . . ?
C24' N4 C19 C20 -21.5(12) . . . . ?
C24' C25' C26' C27' 179.9(3) . . . . ?
C25' S2' C28' C27' 0.8(6) . . . . ?
C25' C26' C27' C28' 0.5(6) . . . . ?
C26' C27' C28' S2' -0.9(7) . . . . ?
C28' S2' C25' C24' 179.7(3) . . . . ?
C28' S2' C25' C26' -0.5(4) . . . . ?
C29 N5 C37 C32 -4.1(5) . . . . ?
C29 N5 C37 C36 174.8(3) . . . . ?
C29 C30 C31 C32 -2.2(6) . . . . ?
C30 C31 C32 C33 -179.8(4) . . . . ?
C30 C31 C32 C37 -2.2(5) . . . . ?
C31 C32 C33 N6 -5.6(5) . . . . ?
C31 C32 C33 C34 176.9(4) . . . . ?
C31 C32 C37 N5 5.5(5) . . . . ?
C31 C32 C37 C36 -173.3(3) . . . . ?
C32 C33 C34 C35 -2.3(6) . . . . ?
C33 N6 C38 C39 172.7(4) . . . . ?
C33 C32 C37 N5 -176.8(3) . . . . ?
C33 C32 C37 C36 4.5(5) . . . . ?
C33 C34 C35 C36 1.7(6) . . . . ?
C34 C35 C36 O3 -176.1(3) . . . . ?
C34 C35 C36 C37 2.0(5) . . . . ?
C35 C36 C37 N5 176.1(3) . . . . ?
C35 C36 C37 C32 -5.0(5) . . . . ?
C37 N5 C29 C30 -0.7(5) . . . . ?
C37 C32 C33 N6 176.8(3) . . . . ?
C37 C32 C33 C34 -0.7(5) . . . . ?
C38 N6 C33 C32 140.0(4) . . . . ?
C38 N6 C33 C34 -42.6(6) . . . . ?
C38 C39 C40 C41 -179.6(6) . . . . ?
C39 S3 C42 C41 1.5(6) . . . . ?
C39 C40 C41 C42 0.2(9) . . . . ?
C40 C41 C42 S3 -1.2(8) . . . . ?
C42 S3 C39 C38 179.1(5) . . . . ?
C42 S3 C39 C40 -1.3(5) . . . . ?
C43 C44 C45 C46 173.6(4) . . . . ?
C44 C45 C46 O5 1.3(7) . . . . ?
C44 C45 C46 C47 -178.1(4) . . . . ?
C48 C49 C50 C51 178.7(4) . . . . ?
C49 C50 C51 O7 -2.1(7) . . . . ?
C49 C50 C51 C52 177.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1585587'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
; Taiyuan Normal University
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H84 N12 O16 S6 Tb4, C2 H3 N'
_chemical_formula_sum            'C106 H87 N13 O16 S6 Tb4'
_chemical_formula_weight         2626.92
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.1763(9)
_cell_length_b                   12.7802(7)
_cell_length_c                   28.3434(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.5790(10)
_cell_angle_gamma                90
_cell_volume                     5365.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16287
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.7307
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            52244
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11186
_reflns_number_total             12243
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         12243
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.087
_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)+(0.0550P)²+14.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C54
 1.54 with sigma of 0.01
 N7-C53
 1.12 with sigma of 0.01
 N7-C54
 2.66 with sigma of 0.01
 C12'-C13'
 1.45 with sigma of 0.01
 S1'-C11' = S1'-C14'
 1.72 with sigma of 0.01
 C11'-C12' = C13'-C14'
 1.36 with sigma of 0.01
 C26-C27 = C26'-C27'
 1.45 with sigma of 0.01
 C25-C26 = C25'-C26' = C27-C28 = C27'-C28'
 1.36 with sigma of 0.01
 C24-C25 = C24'-C25'
 1.42 with sigma of 0.01
 N4-C24 = N4-C24'
 1.3 with sigma of 0.01
 C10-C11'
 1.45 with sigma of 0.01
3. Restrained planarity
 S1', C11', C12', C13', C14'
 with sigma of 0.01
 S2', C25', C26', C27', C28'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(S1') \\sim Ueq, Uanis(C11') \\sim Ueq,
Uanis(C12') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(S2') \\sim Ueq,
Uanis(C24') \\sim Ueq, Uanis(C25') \\sim Ueq, Uanis(C26') \\sim Ueq,
Uanis(C27') \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(S1) = Uanis(C11) = Uanis(C11') =
Uanis(S1') = Uanis(C14') = Uanis(C13') = Uanis(C12')
Uanis(S2) = Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(S2') =
Uanis(C28') = Uanis(C27') = Uanis(C26') = Uanis(C25')
5. Others
 Sof(S2')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=
 Sof(H27')=Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(S2)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Sof(H10A)=Sof(S1')=Sof(C11')=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=
 Sof(C14')=Sof(H14')=1-FVAR(2)
 Sof(H10)=Sof(S1)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=FVAR(2)
 Fixed Sof: N7(0.5) C53(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
6.a Ternary CH refined with riding coordinates:
 O8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C10(H10A), C12(H12),
 C13(H13), C14(H14), C12'(H12'), C13'(H13'), C14'(H14'), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C31(H31), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C45(H45), C50(H50)
6.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.12391(2) 1.03266(2) -0.00192(2) 0.02244(6) Uani 1 1 d . . . . .
Tb2 Tb 0.01404(2) 0.81727(2) 0.07813(2) 0.02236(6) Uani 1 1 d . . . . .
S3 S 0.58253(10) 0.38360(13) 0.16350(5) 0.0543(4) Uani 1 1 d . . . . .
O1 O -0.09966(19) 0.9505(2) 0.07496(10) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.09972(19) 0.9750(2) 0.08281(10) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.14235(19) 0.7987(2) 0.04230(10) 0.0275(6) Uani 1 1 d . . . . .
O4 O -0.21634(19) 0.8895(2) -0.02984(11) 0.0307(6) Uani 1 1 d . . . . .
O5 O -0.26299(19) 1.0662(2) 0.01621(11) 0.0330(6) Uani 1 1 d . . . . .
O6 O -0.0779(2) 0.7181(2) 0.11593(11) 0.0350(7) Uani 1 1 d . . . . .
O7 O -0.0447(2) 0.6858(2) 0.02339(11) 0.0318(6) Uani 1 1 d . . . . .
O8 O -0.01973(17) 0.8952(2) 0.00192(9) 0.0224(5) Uani 1 1 d . . . . .
H8 H -0.039078 0.843009 -0.024579 0.027 Uiso 1 1 calc R . . . .
N1 N -0.0937(2) 1.1615(3) 0.06909(12) 0.0264(7) Uani 1 1 d . . . . .
N2 N -0.1425(3) 1.1949(3) 0.23269(13) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.0680(2) 0.8859(3) 0.16311(12) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.1200(3) 1.2150(3) 0.24974(14) 0.0429(9) Uani 1 1 d D . . . .
N5 N 0.1213(2) 0.6698(3) 0.11393(13) 0.0312(7) Uani 1 1 d . . . . .
N6 N 0.4093(3) 0.5014(3) 0.11218(15) 0.0380(9) Uani 1 1 d . . . . .
C1 C -0.1075(3) 1.1188(3) 0.11097(14) 0.0261(8) Uani 1 1 d . . . . .
C2 C -0.1143(3) 1.0065(3) 0.11221(14) 0.0259(8) Uani 1 1 d . . . . .
C3 C -0.1342(3) 0.9611(3) 0.15335(15) 0.0299(8) Uani 1 1 d . . . . .
H3 H -0.141414 0.887425 0.154687 0.036 Uiso 1 1 calc R . . . .
C4 C -0.1438(3) 1.0233(3) 0.19302(15) 0.0318(9) Uani 1 1 d . . . . .
H4 H -0.158706 0.990629 0.220347 0.038 Uiso 1 1 calc R . . . .
C5 C -0.1320(3) 1.1303(3) 0.19323(15) 0.0304(8) Uani 1 1 d . . . . .
C6 C -0.1131(3) 1.1799(3) 0.15178(15) 0.0290(8) Uani 1 1 d . . . . .
C7 C -0.0959(3) 1.2888(3) 0.14913(16) 0.0325(9) Uani 1 1 d . . . . .
H7 H -0.096845 1.332987 0.175957 0.039 Uiso 1 1 calc R . . . .
C8 C -0.0780(3) 1.3290(3) 0.10785(17) 0.0339(9) Uani 1 1 d . . . . .
H8A H -0.064240 1.401255 0.106075 0.041 Uiso 1 1 calc R . . . .
C9 C -0.0798(3) 1.2638(3) 0.06788(16) 0.0312(9) Uani 1 1 d . . . . .
H9 H -0.070658 1.294170 0.038716 0.037 Uiso 1 1 calc R . . . .
C10 C -0.1086(3) 1.1626(4) 0.27520(18) 0.0458(12) Uani 1 1 d D . . . .
H10 H -0.070936 1.102502 0.278673 0.055 Uiso 0.891(3) 1 calc R . P A 3
H10A H -0.097224 1.092684 0.286210 0.055 Uiso 0.109(3) 1 calc R . P A 4
S1 S -0.18926(11) 1.32265(12) 0.31602(5) 0.0466(4) Uani 0.891(3) 1 d . U P A 3
C11 C -0.1241(4) 1.2122(5) 0.3187(2) 0.0466(4) Uani 0.891(3) 1 d . U P A 3
C12 C -0.0911(4) 1.1811(5) 0.3654(2) 0.0466(4) Uani 0.891(3) 1 d . U P A 3
H12 H -0.054298 1.120980 0.374110 0.056 Uiso 0.891(3) 1 calc R . P A 3
C13 C -0.1181(4) 1.2487(5) 0.3997(2) 0.0466(4) Uani 0.891(3) 1 d . U P A 3
H13 H -0.101443 1.238906 0.433665 0.056 Uiso 0.891(3) 1 calc R . P A 3
C14 C -0.1699(4) 1.3280(5) 0.3782(2) 0.0466(4) Uani 0.891(3) 1 d . U P A 3
H14 H -0.193210 1.381218 0.395481 0.056 Uiso 0.891(3) 1 calc R . P A 3
S1' S -0.1563(9) 1.3729(10) 0.2997(4) 0.0466(4) Uani 0.109(3) 1 d D U P A 4
C11' C -0.0914(17) 1.2604(13) 0.3032(10) 0.0466(4) Uani 0.109(3) 1 d D U P A 4
C12' C -0.0523(19) 1.249(3) 0.3511(9) 0.0466(4) Uani 0.109(3) 1 d D U P A 4
H12' H -0.013597 1.191079 0.360318 0.056 Uiso 0.109(3) 1 calc R . P A 4
C13' C -0.066(2) 1.320(3) 0.3888(12) 0.0466(4) Uani 0.109(3) 1 d D U P A 4
H13' H -0.041622 1.318818 0.422703 0.056 Uiso 0.109(3) 1 calc R . P A 4
C14' C -0.123(2) 1.389(3) 0.3613(5) 0.0466(4) Uani 0.109(3) 1 d D U P A 4
H14' H -0.145142 1.447451 0.376273 0.056 Uiso 0.109(3) 1 calc R . P A 4
C15 C 0.0912(3) 0.9899(3) 0.16511(14) 0.0291(8) Uani 1 1 d . . . . .
C16 C 0.1068(3) 1.0353(3) 0.12118(14) 0.0279(8) Uani 1 1 d . . . . .
C17 C 0.1297(3) 1.1411(3) 0.12245(15) 0.0324(9) Uani 1 1 d . . . . .
H17 H 0.142009 1.172976 0.094299 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1349(3) 1.2018(3) 0.16429(16) 0.0343(9) Uani 1 1 d . . . . .
H18 H 0.149219 1.274077 0.163443 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1198(3) 1.1589(4) 0.20700(16) 0.0344(9) Uani 1 1 d . . . . .
C20 C 0.0982(3) 1.0500(4) 0.20760(15) 0.0318(9) Uani 1 1 d . . . . .
C21 C 0.0848(3) 0.9985(4) 0.24919(15) 0.0361(10) Uani 1 1 d . . . . .
H21 H 0.088847 1.036274 0.278459 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0661(3) 0.8939(4) 0.24742(15) 0.0391(10) Uani 1 1 d . . . . .
H22 H 0.059388 0.857656 0.275695 0.047 Uiso 1 1 calc R . . . .
C23 C 0.0568(3) 0.8407(4) 0.20341(15) 0.0356(9) Uani 1 1 d . . . . .
H23 H 0.041626 0.768485 0.202432 0.043 Uiso 1 1 calc R . . . .
S2 S 0.09688(14) 1.31203(14) 0.34387(6) 0.0528(4) Uani 0.804(3) 1 d . U P B 1
C24 C 0.1610(4) 1.3000(4) 0.26051(19) 0.0362(12) Uani 0.804(3) 1 d D U P B 1
H24 H 0.197580 1.326169 0.239925 0.043 Uiso 0.804(3) 1 calc R . P B 1
C25 C 0.1547(6) 1.3589(5) 0.3026(2) 0.0528(4) Uani 0.804(3) 1 d D U P B 1
C26 C 0.1908(5) 1.4546(5) 0.3159(2) 0.0528(4) Uani 0.804(3) 1 d D U P B 1
H26 H 0.224852 1.493045 0.297411 0.063 Uiso 0.804(3) 1 calc R . P B 1
C27 C 0.1729(5) 1.4917(6) 0.3600(2) 0.0528(4) Uani 0.804(3) 1 d D U P B 1
H27 H 0.192990 1.557260 0.374132 0.063 Uiso 0.804(3) 1 calc R . P B 1
C28 C 0.1236(5) 1.4222(5) 0.3797(2) 0.0528(4) Uani 0.804(3) 1 d D U P B 1
H28 H 0.105901 1.432710 0.409459 0.063 Uiso 0.804(3) 1 calc R . P B 1
S2' S 0.1827(6) 1.3512(6) 0.3395(3) 0.0528(4) Uani 0.196(3) 1 d . U P B 2
C24' C 0.1009(16) 1.3151(8) 0.2452(7) 0.033(5) Uani 0.196(3) 1 d D U P B 2
H24' H 0.072815 1.340053 0.214014 0.040 Uiso 0.196(3) 1 calc R . P B 2
C25' C 0.1194(16) 1.3891(16) 0.2838(8) 0.0528(4) Uani 0.196(3) 1 d D U P B 2
C26' C 0.0854(16) 1.4871(16) 0.2872(8) 0.0528(4) Uani 0.196(3) 1 d D U P B 2
H26' H 0.048548 1.522640 0.260682 0.063 Uiso 0.196(3) 1 calc R . P B 2
C27' C 0.1111(16) 1.5316(18) 0.3355(7) 0.0528(4) Uani 0.196(3) 1 d D U P B 2
H27' H 0.092990 1.599119 0.343807 0.063 Uiso 0.196(3) 1 calc R . P B 2
C28' C 0.1641(16) 1.465(2) 0.3676(10) 0.0528(4) Uani 0.196(3) 1 d D U P B 2
H28' H 0.187442 1.480675 0.400817 0.063 Uiso 0.196(3) 1 calc R . P B 2
C29 C 0.1972(3) 0.6578(3) 0.09552(15) 0.0293(8) Uani 1 1 d . . . . .
C30 C 0.2053(3) 0.7273(3) 0.05670(14) 0.0270(8) Uani 1 1 d . . . . .
C31 C 0.2798(3) 0.7148(3) 0.03632(16) 0.0324(9) Uani 1 1 d . . . . .
H31 H 0.286067 0.757580 0.009831 0.039 Uiso 1 1 calc R . . . .
C32 C 0.3461(3) 0.6399(4) 0.05427(17) 0.0370(10) Uani 1 1 d . . . . .
H32 H 0.397419 0.635350 0.040273 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3399(3) 0.5725(3) 0.09136(17) 0.0332(9) Uani 1 1 d . . . . .
C34 C 0.2636(3) 0.5811(3) 0.11274(15) 0.0297(8) Uani 1 1 d . . . . .
C35 C 0.2480(3) 0.5131(3) 0.14941(16) 0.0359(10) Uani 1 1 d . . . . .
H35 H 0.290268 0.459621 0.161600 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1723(4) 0.5246(4) 0.16716(17) 0.0410(11) Uani 1 1 d . . . . .
H36 H 0.161654 0.479712 0.192043 0.049 Uiso 1 1 calc R . . . .
C37 C 0.1101(3) 0.6034(3) 0.14840(17) 0.0380(10) Uani 1 1 d . . . . .
H37 H 0.057180 0.609753 0.160947 0.046 Uiso 1 1 calc R . . . .
C38 C 0.4568(3) 0.4599(4) 0.08434(19) 0.0411(11) Uani 1 1 d . . . . .
H38 H 0.437419 0.469006 0.050387 0.049 Uiso 1 1 calc R . . . .
C39 C 0.5381(3) 0.4003(4) 0.10260(19) 0.0425(11) Uani 1 1 d . . . . .
C40 C 0.5944(4) 0.3584(5) 0.0760(2) 0.0537(14) Uani 1 1 d . . . . .
H40 H 0.582179 0.360185 0.041722 0.064 Uiso 1 1 calc R . . . .
C41 C 0.6721(4) 0.3123(5) 0.1044(2) 0.0580(15) Uani 1 1 d . . . . .
H41 H 0.717677 0.279752 0.091217 0.070 Uiso 1 1 calc R . . . .
C42 C 0.6752(4) 0.3191(5) 0.1521(2) 0.0564(15) Uani 1 1 d . . . . .
H42 H 0.722730 0.291631 0.176440 0.068 Uiso 1 1 calc R . . . .
C43 C -0.3215(4) 0.7510(4) -0.0446(2) 0.0534(14) Uani 1 1 d . . . . .
H43A H -0.305098 0.742512 -0.075919 0.080 Uiso 1 1 calc GR . . . .
H43B H -0.387032 0.743965 -0.048674 0.080 Uiso 1 1 calc GR . . . .
H43C H -0.291187 0.697236 -0.022159 0.080 Uiso 1 1 calc GR . . . .
C44 C -0.2925(3) 0.8580(4) -0.02440(17) 0.0361(10) Uani 1 1 d . . . . .
C45 C -0.3504(3) 0.9132(4) -0.00119(19) 0.0402(11) Uani 1 1 d . . . . .
H45 H -0.405746 0.881065 0.001217 0.048 Uiso 1 1 calc R . . . .
C46 C -0.3316(3) 1.0126(4) 0.01862(19) 0.0389(10) Uani 1 1 d . . . . .
C47 C -0.3975(4) 1.0642(5) 0.0448(3) 0.0661(18) Uani 1 1 d . . . . .
H47A H -0.365697 1.084118 0.077490 0.099 Uiso 1 1 calc GR . . . .
H47B H -0.446082 1.015077 0.046806 0.099 Uiso 1 1 calc GR . . . .
H47C H -0.423138 1.126845 0.027023 0.099 Uiso 1 1 calc GR . . . .
C48 C -0.1742(5) 0.5966(5) 0.1429(3) 0.0630(17) Uani 1 1 d . . . . .
H48A H -0.128248 0.564114 0.168348 0.095 Uiso 1 1 calc GR . . . .
H48B H -0.219272 0.544082 0.128688 0.095 Uiso 1 1 calc GR . . . .
H48C H -0.203668 0.653551 0.156682 0.095 Uiso 1 1 calc GR . . . .
C49 C -0.1302(3) 0.6395(3) 0.10431(19) 0.0388(10) Uani 1 1 d . . . . .
C50 C -0.1450(3) 0.5894(3) 0.05969(19) 0.0399(10) Uani 1 1 d . . . . .
H50 H -0.187650 0.533945 0.054329 0.048 Uiso 1 1 calc R . . . .
C51 C -0.1026(3) 0.6137(3) 0.02234(17) 0.0359(10) Uani 1 1 d . . . . .
C52 C -0.1239(4) 0.5487(4) -0.0230(2) 0.0512(13) Uani 1 1 d . . . . .
H52A H -0.133694 0.594840 -0.051327 0.077 Uiso 1 1 calc GR . . . .
H52B H -0.178614 0.507583 -0.023566 0.077 Uiso 1 1 calc GR . . . .
H52C H -0.073358 0.501503 -0.023735 0.077 Uiso 1 1 calc GR . . . .
N7 N 0.0080(9) 1.5860(14) 0.2450(4) 0.103(5) Uani 0.5 1 d D U P C 1
C53 C -0.0284(10) 1.5886(14) 0.2752(5) 0.081(4) Uani 0.5 1 d D U P C 1
C54 C -0.0704(12) 1.5793(13) 0.3190(6) 0.093(5) Uani 0.5 1 d D U P C 1
H54A H -0.049063 1.514945 0.336649 0.139 Uiso 0.5 1 calc GR . P C 1
H54B H -0.136260 1.577066 0.308401 0.139 Uiso 0.5 1 calc GR . P C 1
H54C H -0.052826 1.639774 0.340207 0.139 Uiso 0.5 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Tb1 3.8310(4) 3_575 ?
Tb1 Tb2 3.8780(3) . ?
Tb1 Tb2 3.5631(3) 3_575 ?
Tb1 O1 2.374(3) . ?
Tb1 O2 2.402(3) 3_575 ?
Tb1 O3 2.428(3) 3_575 ?
Tb1 O4 2.336(3) . ?
Tb1 O5 2.318(3) . ?
Tb1 O8 2.350(3) . ?
Tb1 O8 2.367(3) 3_575 ?
Tb1 N1 2.563(3) . ?
Tb2 O1 2.412(3) . ?
Tb2 O2 2.386(3) . ?
Tb2 O3 2.396(3) . ?
Tb2 O6 2.313(3) . ?
Tb2 O7 2.329(3) . ?
Tb2 O8 2.332(3) . ?
Tb2 N3 2.526(3) . ?
Tb2 N5 2.551(4) . ?
S3 C39 1.724(5) . ?
S3 C42 1.721(5) . ?
O1 C2 1.334(5) . ?
O2 C16 1.318(5) . ?
O3 C30 1.321(5) . ?
O4 C44 1.264(5) . ?
O5 C46 1.260(5) . ?
O6 C49 1.278(6) . ?
O7 C51 1.268(5) . ?
O8 H8 1.0000 . ?
N1 C1 1.364(5) . ?
N1 C9 1.326(5) . ?
N2 C5 1.426(5) . ?
N2 C10 1.272(6) . ?
N3 C15 1.373(5) . ?
N3 C23 1.323(5) . ?
N4 C19 1.407(6) . ?
N4 C24 1.256(6) . ?
N4 C24' 1.312(9) . ?
N5 C29 1.373(6) . ?
N5 C37 1.332(5) . ?
N6 C33 1.418(6) . ?
N6 C38 1.293(7) . ?
C1 C2 1.440(6) . ?
C1 C6 1.413(5) . ?
C2 C3 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 C6 1.418(6) . ?
C6 C7 1.421(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(6) . ?
C8 H8A 0.9500 . ?
C8 C9 1.402(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.450(7) . ?
C10 C11' 1.472(10) . ?
S1 C11 1.716(6) . ?
S1 C14 1.725(6) . ?
C11 C12 1.370(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.424(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.343(8) . ?
C14 H14 0.9500 . ?
S1' C11' 1.734(10) . ?
S1' C14' 1.722(10) . ?
C11' C12' 1.365(10) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.450(10) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.361(10) . ?
C14' H14' 0.9500 . ?
C15 C16 1.440(6) . ?
C15 C20 1.413(6) . ?
C16 C17 1.395(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(6) . ?
C19 C20 1.430(6) . ?
C20 C21 1.403(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(6) . ?
C23 H23 0.9500 . ?
S2 C25 1.716(7) . ?
S2 C28 1.731(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.431(6) . ?
C25 C26 1.360(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.417(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(7) . ?
C28 H28 0.9500 . ?
S2' C25' 1.73(3) . ?
S2' C28' 1.72(3) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.427(10) . ?
C25' C26' 1.365(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.455(10) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.369(10) . ?
C28' H28' 0.9500 . ?
C29 C30 1.440(6) . ?
C29 C34 1.416(6) . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 C34 1.423(6) . ?
C34 C35 1.413(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.358(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.447(6) . ?
C39 C40 1.366(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.346(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.510(7) . ?
C44 C45 1.398(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(7) . ?
C46 C47 1.520(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.503(7) . ?
C49 C50 1.392(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(7) . ?
C51 C52 1.506(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.116(8) . ?
C53 C54 1.519(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
Tb1 Tb1 Tb2 55.051(5) 3_575 . ?
Tb2 Tb1 Tb1 63.144(6) 3_575 3_575 ?
Tb2 Tb1 Tb2 118.196(7) 3_575 . ?
O1 Tb1 Tb1 85.56(7) . 3_575 ?
O1 Tb1 Tb2 36.20(6) . . ?
O1 Tb1 Tb2 142.66(7) . 3_575 ?
O1 Tb1 O2 146.39(9) . 3_575 ?
O1 Tb1 O3 143.54(9) . 3_575 ?
O1 Tb1 N1 66.31(10) . . ?
O2 Tb1 Tb1 70.42(7) 3_575 3_575 ?
O2 Tb1 Tb2 110.76(7) 3_575 . ?
O2 Tb1 Tb2 41.75(7) 3_575 3_575 ?
O2 Tb1 O3 67.16(10) 3_575 3_575 ?
O2 Tb1 N1 137.49(10) 3_575 . ?
O3 Tb1 Tb1 102.62(7) 3_575 3_575 ?
O3 Tb1 Tb2 153.91(7) 3_575 . ?
O3 Tb1 Tb2 42.04(7) 3_575 3_575 ?
O3 Tb1 N1 77.43(10) 3_575 . ?
O4 Tb1 Tb1 110.62(7) . 3_575 ?
O4 Tb1 Tb2 122.82(7) . 3_575 ?
O4 Tb1 Tb2 81.38(7) . . ?
O4 Tb1 O1 85.76(10) . . ?
O4 Tb1 O2 81.39(10) . 3_575 ?
O4 Tb1 O3 122.45(10) . 3_575 ?
O4 Tb1 O8 77.21(10) . . ?
O4 Tb1 O8 142.18(9) . 3_575 ?
O4 Tb1 N1 139.53(10) . . ?
O5 Tb1 Tb1 165.82(8) . 3_575 ?
O5 Tb1 Tb2 127.14(8) . 3_575 ?
O5 Tb1 Tb2 113.77(8) . . ?
O5 Tb1 O1 81.09(10) . . ?
O5 Tb1 O2 123.71(10) . 3_575 ?
O5 Tb1 O3 85.60(10) . 3_575 ?
O5 Tb1 O4 73.23(11) . . ?
O5 Tb1 O8 144.20(10) . 3_575 ?
O5 Tb1 O8 139.81(10) . . ?
O5 Tb1 N1 73.93(11) . . ?
O8 Tb1 Tb1 35.53(6) 3_575 3_575 ?
O8 Tb1 Tb1 35.83(6) . 3_575 ?
O8 Tb1 Tb2 33.93(6) . . ?
O8 Tb1 Tb2 40.33(6) 3_575 3_575 ?
O8 Tb1 Tb2 84.06(6) 3_575 . ?
O8 Tb1 Tb2 91.79(6) . 3_575 ?
O8 Tb1 O1 70.04(9) . . ?
O8 Tb1 O1 102.33(9) 3_575 . ?
O8 Tb1 O2 76.86(9) . 3_575 ?
O8 Tb1 O2 71.54(9) 3_575 3_575 ?
O8 Tb1 O3 70.48(9) 3_575 3_575 ?
O8 Tb1 O3 133.84(9) . 3_575 ?
O8 Tb1 O8 71.36(10) . 3_575 ?
O8 Tb1 N1 116.11(10) . . ?
O8 Tb1 N1 75.08(10) 3_575 . ?
N1 Tb1 Tb1 96.36(7) . 3_575 ?
N1 Tb1 Tb2 95.90(7) . 3_575 ?
N1 Tb1 Tb2 90.87(7) . . ?
Tb1 Tb2 Tb1 61.804(6) 3_575 . ?
O1 Tb2 Tb1 91.31(6) . 3_575 ?
O1 Tb2 Tb1 35.55(6) . . ?
O1 Tb2 N3 82.61(11) . . ?
O1 Tb2 N5 157.73(10) . . ?
O2 Tb2 Tb1 69.59(7) . . ?
O2 Tb2 Tb1 42.08(7) . 3_575 ?
O2 Tb2 O1 77.45(10) . . ?
O2 Tb2 O3 67.91(10) . . ?
O2 Tb2 N3 66.07(10) . . ?
O2 Tb2 N5 108.00(11) . . ?
O3 Tb2 Tb1 101.97(7) . . ?
O3 Tb2 Tb1 42.73(7) . 3_575 ?
O3 Tb2 O1 134.03(9) . . ?
O3 Tb2 N3 108.29(11) . . ?
O3 Tb2 N5 65.70(11) . . ?
O6 Tb2 Tb1 110.89(8) . . ?
O6 Tb2 Tb1 170.00(8) . 3_575 ?
O6 Tb2 O1 84.56(10) . . ?
O6 Tb2 O2 144.41(10) . . ?
O6 Tb2 O3 140.33(10) . . ?
O6 Tb2 O7 74.41(11) . . ?
O6 Tb2 O8 129.05(10) . . ?
O6 Tb2 N3 81.46(11) . . ?
O6 Tb2 N5 78.92(11) . . ?
O7 Tb2 Tb1 92.47(7) . . ?
O7 Tb2 Tb1 98.41(8) . 3_575 ?
O7 Tb2 O1 108.53(10) . . ?
O7 Tb2 O2 140.47(10) . . ?
O7 Tb2 O3 82.80(10) . . ?
O7 Tb2 O8 73.52(10) . . ?
O7 Tb2 N3 152.03(11) . . ?
O7 Tb2 N5 81.39(11) . . ?
O8 Tb2 Tb1 34.22(6) . . ?
O8 Tb2 Tb1 41.05(6) . 3_575 ?
O8 Tb2 O1 69.68(9) . . ?
O8 Tb2 O2 72.41(9) . . ?
O8 Tb2 O3 71.62(9) . . ?
O8 Tb2 N3 134.03(11) . . ?
O8 Tb2 N5 132.56(10) . . ?
N3 Tb2 Tb1 109.46(8) . . ?
N3 Tb2 Tb1 107.09(8) . 3_575 ?
N3 Tb2 N5 80.27(12) . . ?
N5 Tb2 Tb1 107.25(8) . 3_575 ?
N5 Tb2 Tb1 166.71(8) . . ?
C42 S3 C39 91.6(3) . . ?
Tb1 O1 Tb2 108.25(10) . . ?
C2 O1 Tb1 118.0(2) . . ?
C2 O1 Tb2 126.2(2) . . ?
Tb2 O2 Tb1 96.17(10) . 3_575 ?
C16 O2 Tb1 144.0(3) . 3_575 ?
C16 O2 Tb2 119.0(2) . . ?
Tb2 O3 Tb1 95.22(10) . 3_575 ?
C30 O3 Tb1 139.5(2) . 3_575 ?
C30 O3 Tb2 122.5(2) . . ?
C44 O4 Tb1 134.8(3) . . ?
C46 O5 Tb1 135.5(3) . . ?
C49 O6 Tb2 135.6(3) . . ?
C51 O7 Tb2 134.6(3) . . ?
Tb1 O8 Tb1 108.64(10) . 3_575 ?
Tb1 O8 H8 112.3 3_575 . ?
Tb1 O8 H8 112.3 . . ?
Tb2 O8 Tb1 98.61(9) . 3_575 ?
Tb2 O8 Tb1 111.85(10) . . ?
Tb2 O8 H8 112.3 . . ?
C1 N1 Tb1 113.0(2) . . ?
C9 N1 Tb1 128.0(3) . . ?
C9 N1 C1 118.2(4) . . ?
C10 N2 C5 117.7(4) . . ?
C15 N3 Tb2 113.7(3) . . ?
C23 N3 Tb2 126.6(3) . . ?
C23 N3 C15 117.8(4) . . ?
C24 N4 C19 123.9(5) . . ?
C24' N4 C19 117.0(9) . . ?
C29 N5 Tb2 116.5(3) . . ?
C37 N5 Tb2 126.2(3) . . ?
C37 N5 C29 117.3(4) . . ?
C38 N6 C33 118.1(4) . . ?
N1 C1 C2 116.5(3) . . ?
N1 C1 C6 122.6(4) . . ?
C6 C1 C2 120.9(4) . . ?
O1 C2 C1 119.4(3) . . ?
O1 C2 C3 122.9(4) . . ?
C3 C2 C1 117.7(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 N2 122.7(4) . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 N2 118.0(4) . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 117.0(4) . . ?
C5 C6 C7 123.6(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8A 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8A 120.1 . . ?
N1 C9 C8 122.7(4) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 H10A 128.6 . . ?
N2 C10 C11 123.9(5) . . ?
N2 C10 C11' 102.9(11) . . ?
C11 C10 H10 118.1 . . ?
C11' C10 H10A 128.6 . . ?
C11 S1 C14 91.1(3) . . ?
C10 C11 S1 121.4(4) . . ?
C12 C11 C10 127.1(5) . . ?
C12 C11 S1 111.5(4) . . ?
C11 C12 H12 123.7 . . ?
C11 C12 C13 112.6(5) . . ?
C13 C12 H12 123.7 . . ?
C12 C13 H13 123.9 . . ?
C14 C13 C12 112.1(5) . . ?
C14 C13 H13 123.9 . . ?
S1 C14 H14 123.7 . . ?
C13 C14 S1 112.6(4) . . ?
C13 C14 H14 123.7 . . ?
C14' S1' C11' 90.4(15) . . ?
C10 C11' S1' 129.9(13) . . ?
C12' C11' C10 115.8(17) . . ?
C12' C11' S1' 105(2) . . ?
C11' C12' H12' 117.6 . . ?
C11' C12' C13' 125(3) . . ?
C13' C12' H12' 117.6 . . ?
C12' C13' H13' 130.5 . . ?
C14' C13' C12' 99(3) . . ?
C14' C13' H13' 130.5 . . ?
S1' C14' H14' 119.6 . . ?
C13' C14' S1' 121(3) . . ?
C13' C14' H14' 119.6 . . ?
N3 C15 C16 116.3(4) . . ?
N3 C15 C20 122.2(4) . . ?
C20 C15 C16 121.5(4) . . ?
O2 C16 C15 118.6(4) . . ?
O2 C16 C17 124.3(4) . . ?
C17 C16 C15 117.1(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
N4 C19 C20 116.3(4) . . ?
C18 C19 N4 125.3(4) . . ?
C18 C19 C20 118.4(4) . . ?
C15 C20 C19 119.6(4) . . ?
C21 C20 C15 117.6(4) . . ?
C21 C20 C19 122.8(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 123.4(4) . . ?
N3 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C25 S2 C28 91.5(3) . . ?
N4 C24 H24 118.7 . . ?
N4 C24 C25 122.6(6) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 S2 121.4(5) . . ?
C26 C25 S2 111.0(5) . . ?
C26 C25 C24 127.5(6) . . ?
C25 C26 H26 123.1 . . ?
C25 C26 C27 113.8(6) . . ?
C27 C26 H26 123.1 . . ?
C26 C27 H27 124.1 . . ?
C28 C27 C26 111.8(6) . . ?
C28 C27 H27 124.1 . . ?
S2 C28 H28 124.1 . . ?
C27 C28 S2 111.8(5) . . ?
C27 C28 H28 124.1 . . ?
C28' S2' C25' 94.1(11) . . ?
N4 C24' H24' 117.6 . . ?
N4 C24' C25' 124.7(16) . . ?
C25' C24' H24' 117.6 . . ?
C24' C25' S2' 119.4(16) . . ?
C26' C25' S2' 109.6(15) . . ?
C26' C25' C24' 130(2) . . ?
C25' C26' H26' 123.3 . . ?
C25' C26' C27' 113(2) . . ?
C27' C26' H26' 123.3 . . ?
C26' C27' H27' 123.8 . . ?
C28' C27' C26' 112(2) . . ?
C28' C27' H27' 123.8 . . ?
S2' C28' H28' 124.8 . . ?
C27' C28' S2' 110(2) . . ?
C27' C28' H28' 124.8 . . ?
N5 C29 C30 116.2(4) . . ?
N5 C29 C34 122.7(4) . . ?
C34 C29 C30 121.1(4) . . ?
O3 C30 C29 119.0(4) . . ?
O3 C30 C31 123.5(4) . . ?
C31 C30 C29 117.5(4) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(4) . . ?
C33 C32 H32 118.6 . . ?
N6 C33 C34 118.1(4) . . ?
C32 C33 N6 123.4(4) . . ?
C32 C33 C34 118.3(4) . . ?
C29 C34 C33 119.4(4) . . ?
C35 C34 C29 117.3(4) . . ?
C35 C34 C33 123.3(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
N5 C37 C36 123.5(4) . . ?
N5 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
N6 C38 H38 118.6 . . ?
N6 C38 C39 122.9(5) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 S3 122.7(4) . . ?
C40 C39 S3 110.4(4) . . ?
C40 C39 C38 126.7(5) . . ?
C39 C40 H40 123.3 . . ?
C39 C40 C41 113.5(5) . . ?
C41 C40 H40 123.3 . . ?
C40 C41 H41 123.5 . . ?
C42 C41 C40 112.9(5) . . ?
C42 C41 H41 123.5 . . ?
S3 C42 H42 124.2 . . ?
C41 C42 S3 111.6(4) . . ?
C41 C42 H42 124.2 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O4 C44 C43 116.1(4) . . ?
O4 C44 C45 125.6(4) . . ?
C45 C44 C43 118.2(4) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 C44 123.6(4) . . ?
C46 C45 H45 118.2 . . ?
O5 C46 C45 125.0(4) . . ?
O5 C46 C47 115.4(5) . . ?
C45 C46 C47 119.6(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O6 C49 C48 116.7(5) . . ?
O6 C49 C50 124.4(4) . . ?
C50 C49 C48 118.9(5) . . ?
C49 C50 H50 117.3 . . ?
C51 C50 C49 125.5(4) . . ?
C51 C50 H50 117.3 . . ?
O7 C51 C50 125.3(4) . . ?
O7 C51 C52 116.1(5) . . ?
C50 C51 C52 118.6(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 172.2(17) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
Tb1 O1 C2 C1 -25.1(5) . . . . ?
Tb1 O1 C2 C3 156.3(3) . . . . ?
Tb1 O2 C16 C15 -171.7(3) 3_575 . . . ?
Tb1 O2 C16 C17 7.5(7) 3_575 . . . ?
Tb1 O3 C30 C29 155.9(3) 3_575 . . . ?
Tb1 O3 C30 C31 -24.2(6) 3_575 . . . ?
Tb1 O4 C44 C43 -172.2(3) . . . . ?
Tb1 O4 C44 C45 7.2(7) . . . . ?
Tb1 O5 C46 C45 -16.4(8) . . . . ?
Tb1 O5 C46 C47 164.6(4) . . . . ?
Tb1 N1 C1 C2 14.7(4) . . . . ?
Tb1 N1 C1 C6 -166.7(3) . . . . ?
Tb1 N1 C9 C8 169.7(3) . . . . ?
Tb2 O1 C2 C1 120.8(3) . . . . ?
Tb2 O1 C2 C3 -57.8(5) . . . . ?
Tb2 O2 C16 C15 21.3(5) . . . . ?
Tb2 O2 C16 C17 -159.5(3) . . . . ?
Tb2 O3 C30 C29 -0.2(5) . . . . ?
Tb2 O3 C30 C31 179.6(3) . . . . ?
Tb2 O6 C49 C48 176.9(4) . . . . ?
Tb2 O6 C49 C50 0.1(7) . . . . ?
Tb2 O7 C51 C50 -5.2(7) . . . . ?
Tb2 O7 C51 C52 176.5(3) . . . . ?
Tb2 N3 C15 C16 -17.4(5) . . . . ?
Tb2 N3 C15 C20 161.7(3) . . . . ?
Tb2 N3 C23 C22 -162.3(4) . . . . ?
Tb2 N5 C29 C30 -2.5(5) . . . . ?
Tb2 N5 C29 C34 178.4(3) . . . . ?
Tb2 N5 C37 C36 -179.0(4) . . . . ?
S3 C39 C40 C41 0.6(7) . . . . ?
O1 C2 C3 C4 176.2(4) . . . . ?
O2 C16 C17 C18 179.1(4) . . . . ?
O3 C30 C31 C32 177.8(4) . . . . ?
O4 C44 C45 C46 1.1(8) . . . . ?
O6 C49 C50 C51 3.2(8) . . . . ?
N1 C1 C2 O1 5.4(5) . . . . ?
N1 C1 C2 C3 -175.9(4) . . . . ?
N1 C1 C6 C5 176.9(4) . . . . ?
N1 C1 C6 C7 -5.3(6) . . . . ?
N2 C5 C6 C1 -176.4(4) . . . . ?
N2 C5 C6 C7 6.0(6) . . . . ?
N2 C10 C11 S1 -1.4(9) . . . . ?
N2 C10 C11 C12 178.9(7) . . . . ?
N2 C10 C11' S1' 40(3) . . . . ?
N2 C10 C11' C12' -178.7(15) . . . . ?
N3 C15 C16 O2 -1.2(6) . . . . ?
N3 C15 C16 C17 179.5(4) . . . . ?
N3 C15 C20 C19 -178.0(4) . . . . ?
N3 C15 C20 C21 3.0(6) . . . . ?
N4 C19 C20 C15 176.1(4) . . . . ?
N4 C19 C20 C21 -4.9(6) . . . . ?
N4 C24 C25 S2 4.9(10) . . . . ?
N4 C24 C25 C26 -175.1(7) . . . . ?
N4 C24' C25' S2' 8(3) . . . . ?
N4 C24' C25' C26' -162.4(15) . . . . ?
N5 C29 C30 O3 1.9(5) . . . . ?
N5 C29 C30 C31 -178.0(4) . . . . ?
N5 C29 C34 C33 179.1(4) . . . . ?
N5 C29 C34 C35 1.9(6) . . . . ?
N6 C33 C34 C29 174.4(4) . . . . ?
N6 C33 C34 C35 -8.5(6) . . . . ?
N6 C38 C39 S3 -3.0(7) . . . . ?
N6 C38 C39 C40 -176.6(6) . . . . ?
C1 N1 C9 C8 0.6(6) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C1 C6 C7 C8 2.0(6) . . . . ?
C2 C1 C6 C5 -4.5(6) . . . . ?
C2 C1 C6 C7 173.3(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C3 C4 C5 N2 179.2(4) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C5 N2 C10 C11 -171.3(5) . . . . ?
C5 N2 C10 C11' 153.5(13) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C6 C1 C2 O1 -173.3(4) . . . . ?
C6 C1 C2 C3 5.4(6) . . . . ?
C6 C7 C8 C9 2.2(7) . . . . ?
C7 C8 C9 N1 -3.7(7) . . . . ?
C9 N1 C1 C2 -174.6(4) . . . . ?
C9 N1 C1 C6 4.0(6) . . . . ?
C10 N2 C5 C4 43.2(7) . . . . ?
C10 N2 C5 C6 -140.0(5) . . . . ?
C10 C11 C12 C13 178.9(7) . . . . ?
C10 C11' C12' C13' -150(3) . . . . ?
S1 C11 C12 C13 -0.8(8) . . . . ?
C11 S1 C14 C13 -1.2(6) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C12 C13 C14 S1 0.9(8) . . . . ?
C14 S1 C11 C10 -178.6(6) . . . . ?
C14 S1 C11 C12 1.1(6) . . . . ?
S1' C11' C12' C13' 0.0(2) . . . . ?
C11' S1' C14' C13' 0.0(4) . . . . ?
C11' C12' C13' C14' 0.0(4) . . . . ?
C12' C13' C14' S1' 0.0(5) . . . . ?
C14' S1' C11' C10 144(4) . . . . ?
C14' S1' C11' C12' -0.02(15) . . . . ?
C15 N3 C23 C22 0.9(7) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C15 C20 C21 C22 0.2(7) . . . . ?
C16 C15 C20 C19 1.1(6) . . . . ?
C16 C15 C20 C21 -177.9(4) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C17 C18 C19 N4 -177.2(4) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C15 -1.2(6) . . . . ?
C18 C19 C20 C21 177.7(4) . . . . ?
C19 N4 C24 C25 175.5(6) . . . . ?
C19 N4 C24' C25' -163.6(18) . . . . ?
C19 C20 C21 C22 -178.8(4) . . . . ?
C20 C15 C16 O2 179.6(4) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
C20 C21 C22 C23 -2.6(7) . . . . ?
C21 C22 C23 N3 2.2(8) . . . . ?
C23 N3 C15 C16 177.3(4) . . . . ?
C23 N3 C15 C20 -3.5(6) . . . . ?
S2 C25 C26 C27 0.4(9) . . . . ?
C24 N4 C19 C18 -24.0(8) . . . . ?
C24 N4 C19 C20 158.8(5) . . . . ?
C24 C25 C26 C27 -179.6(8) . . . . ?
C25 S2 C28 C27 1.2(7) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C26 C27 C28 S2 -1.1(9) . . . . ?
C28 S2 C25 C24 179.1(7) . . . . ?
C28 S2 C25 C26 -0.9(7) . . . . ?
S2' C25' C26' C27' 0.0(2) . . . . ?
C24' N4 C19 C18 25.5(13) . . . . ?
C24' N4 C19 C20 -151.6(12) . . . . ?
C24' C25' C26' C27' 171(3) . . . . ?
C25' S2' C28' C27' -0.1(3) . . . . ?
C25' C26' C27' C28' -0.1(4) . . . . ?
C26' C27' C28' S2' 0.1(5) . . . . ?
C28' S2' C25' C24' -172(2) . . . . ?
C28' S2' C25' C26' 0.04(15) . . . . ?
C29 N5 C37 C36 1.4(7) . . . . ?
C29 C30 C31 C32 -2.4(6) . . . . ?
C29 C34 C35 C36 -1.2(6) . . . . ?
C30 C29 C34 C33 0.1(6) . . . . ?
C30 C29 C34 C35 -177.1(4) . . . . ?
C30 C31 C32 C33 2.5(7) . . . . ?
C31 C32 C33 N6 -175.4(4) . . . . ?
C31 C32 C33 C34 -1.1(7) . . . . ?
C32 C33 C34 C29 -0.1(6) . . . . ?
C32 C33 C34 C35 176.9(4) . . . . ?
C33 N6 C38 C39 169.6(4) . . . . ?
C33 C34 C35 C36 -178.3(4) . . . . ?
C34 C29 C30 O3 -179.0(4) . . . . ?
C34 C29 C30 C31 1.1(6) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 N5 -0.8(8) . . . . ?
C37 N5 C29 C30 177.1(4) . . . . ?
C37 N5 C29 C34 -2.0(6) . . . . ?
C38 N6 C33 C32 -34.3(7) . . . . ?
C38 N6 C33 C34 151.4(4) . . . . ?
C38 C39 C40 C41 174.9(5) . . . . ?
C39 S3 C42 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -0.1(9) . . . . ?
C40 C41 C42 S3 -0.5(8) . . . . ?
C42 S3 C39 C38 -175.3(5) . . . . ?
C42 S3 C39 C40 -0.7(5) . . . . ?
C43 C44 C45 C46 -179.6(5) . . . . ?
C44 C45 C46 O5 3.3(8) . . . . ?
C44 C45 C46 C47 -177.7(5) . . . . ?
C48 C49 C50 C51 -173.6(5) . . . . ?
C49 C50 C51 O7 -0.6(8) . . . . ?
C49 C50 C51 C52 177.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1585590'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang' 'Taiyuan Normal University'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H100 N12 O16 S6 Tb4'
_chemical_formula_sum            'C144 H100 N12 O16 S6 Tb4'
_chemical_formula_weight         3082.39
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.923(3)
_cell_length_b                   15.285(2)
_cell_length_c                   16.316(4)
_cell_angle_alpha                75.940(17)
_cell_angle_beta                 85.756(19)
_cell_angle_gamma                67.311(15)
_cell_volume                     3329.8(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41677
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9544
_reflns_number_total             14821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.007
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         14821
_refine_ls_number_restraints     736
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.035
_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)+(0.1465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N4-C25' = N4-C25
 2.4 with sigma of 0.01
 C26-C27 = C26'-C27' = C41-C40
 1.48 with sigma of 0.01
 S2-C25 = S2-C28 = S2'-C25' = S2'-C28' = S3-C39 = S3-C42
 1.72 with sigma of 0.01
 C25-C26 = C27-C28 = C25'-C26' = C27'-C28' = C39-C40 = C41-C42
 1.34 with sigma of 0.01
 C48-C49 = C48'-C49 = C66-C67 = C66-C67' = C24-C25 = C24-C25'
 1.5 with sigma of 0.01
 O8-H8
 0.82 with sigma of 0.02
3. Restrained planarity
 C66, C67', C68', C69', C70', C71', C72'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C67' \\sim C68'
\\sim C69' \\sim C70' \\sim C71' \\sim C72': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43' \\sim C44'
\\sim C45' \\sim C46' \\sim C47' \\sim C48': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
S2 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim S2' \\sim C25' \\sim C26'
\\sim C27' \\sim C28': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C42 \\sim C41 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C67') \\sim Ueq,
Uanis(C68') \\sim Ueq, Uanis(C69') \\sim Ueq, Uanis(C70') \\sim Ueq,
Uanis(C71') \\sim Ueq, Uanis(C72') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C43') \\sim Ueq,
Uanis(C44') \\sim Ueq, Uanis(C45') \\sim Ueq, Uanis(C46') \\sim Ueq,
Uanis(C47') \\sim Ueq, Uanis(C48') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(S2') \\sim Ueq, Uanis(C25') \\sim Ueq,
Uanis(C26') \\sim Ueq, Uanis(C27') \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(S1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(H24A)=Sof(S2')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=Sof(H27')=
 Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(H24)=Sof(S2)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(H28)=FVAR(1)
 Sof(C47')=Sof(H47')=Sof(C46')=Sof(H46')=Sof(C45')=Sof(H45')=Sof(C44')=
 Sof(H44')=Sof(C43')=Sof(H43')=Sof(C48')=1-FVAR(2)
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(H47)=Sof(C48)=FVAR(2)
 Sof(C67')=Sof(C72')=Sof(H72')=Sof(C71')=Sof(H71')=Sof(C70')=Sof(H70')=
 Sof(C69')=Sof(H69')=Sof(C68')=Sof(H68')=1-FVAR(3)
 Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=
 Sof(H71)=Sof(C72)=Sof(H72)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C69'(H69')
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
 C24(H24A), C26(H26), C27(H27), C28(H28), C26'(H26'), C27'(H27'), C28'(H28'),
 C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C47'(H47'),
 C46'(H46'), C45'(H45'), C44'(H44'), C43'(H43'), C50(H50), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C72'(H72'),
 C71'(H71'), C70'(H70'), C68'(H68')
6.c Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C47'(C46',C45',C44',C43',C48'), C67(C68,C69,C70,C71,
 C72), C67'(C72',C71',C70',C69',C68')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.03247(2) 0.49582(3) 0.38397(3) 0.05014(16) Uani 1 1 d . . . . .
Tb2 Tb 0.20783(2) 0.32272(3) 0.54493(3) 0.05446(17) Uani 1 1 d . . . . .
S1 S 0.1543(3) 1.0858(3) 0.1208(3) 0.1290(14) Uani 1 1 d . U . . .
S3 S -0.1243(3) -0.1380(3) 0.6599(3) 0.1117(12) Uani 1 1 d D . . . .
O1 O -0.0860(4) 0.6589(4) 0.3454(4) 0.0636(16) Uani 1 1 d . . . . .
O2 O 0.2085(4) 0.3981(4) 0.3996(4) 0.0569(15) Uani 1 1 d . . . . .
O3 O 0.0721(4) 0.3348(4) 0.4710(4) 0.0545(14) Uani 1 1 d . . . . .
O4 O 0.0650(4) 0.5200(5) 0.2406(4) 0.0628(16) Uani 1 1 d . . . . .
O5 O -0.0652(4) 0.4449(4) 0.3145(4) 0.0567(15) Uani 1 1 d . . . . .
O6 O 0.2935(4) 0.4169(5) 0.5640(5) 0.0688(18) Uani 1 1 d . . . . .
O7 O 0.3214(4) 0.2284(5) 0.6522(5) 0.0751(19) Uani 1 1 d . . . . .
O8 O 0.0956(3) 0.4845(4) 0.5197(4) 0.0488(13) Uani 1 1 d D . . . .
N1 N 0.1042(5) 0.6261(5) 0.3481(5) 0.0594(19) Uani 1 1 d . . . . .
N2 N 0.0527(7) 0.9472(8) 0.1704(8) 0.094(3) Uani 1 1 d . . . . .
N3 N 0.3590(5) 0.2356(5) 0.4639(6) 0.067(2) Uani 1 1 d . . . . .
N4 N 0.5205(7) 0.2449(8) 0.1920(7) 0.089(3) Uani 1 1 d D U . . .
N5 N 0.1861(5) 0.1615(5) 0.5667(6) 0.068(2) Uani 1 1 d . . . . .
N6 N -0.0725(5) 0.0388(5) 0.5864(5) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.0469(5) 0.7130(6) 0.2993(6) 0.054(2) Uani 1 1 d . . . . .
C2 C -0.0563(7) 0.7289(7) 0.2981(7) 0.068(3) Uani 1 1 d . . . . .
C3 C -0.1187(7) 0.8144(8) 0.2508(8) 0.084(3) Uani 1 1 d . . . . .
H3 H -0.185636 0.825621 0.247625 0.101 Uiso 1 1 calc R . . . .
C4 C -0.0841(8) 0.8883(9) 0.2055(9) 0.094(4) Uani 1 1 d . . . . .
H4 H -0.129505 0.947492 0.173293 0.112 Uiso 1 1 calc R . . . .
C5 C 0.0124(7) 0.8768(7) 0.2070(7) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.0805(7) 0.7878(7) 0.2583(7) 0.066(3) Uani 1 1 d . . . . .
C7 C 0.1790(8) 0.7685(8) 0.2697(8) 0.079(3) Uani 1 1 d . . . . .
H7 H 0.204538 0.816573 0.244137 0.095 Uiso 1 1 calc R . . . .
C8 C 0.2382(6) 0.6815(8) 0.3169(7) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.305015 0.668543 0.324391 0.083 Uiso 1 1 calc R . . . .
C9 C 0.2002(6) 0.6107(7) 0.3547(7) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.243059 0.549413 0.386187 0.077 Uiso 1 1 calc R . . . .
C10 C 0.0085(9) 1.0177(9) 0.1114(8) 0.083(3) Uani 1 1 d . . . . .
H10 H -0.052267 1.023620 0.091425 0.099 Uiso 1 1 calc R . . . .
C11 C 0.0507(9) 1.0944(10) 0.0710(11) 0.102(5) Uani 1 1 d . . . . .
C12 C 0.0203(10) 1.1600(12) 0.0060(8) 0.098(4) Uani 1 1 d . . . . .
H12 H -0.032409 1.168700 -0.028475 0.118 Uiso 1 1 calc R . . . .
C13 C 0.0769(16) 1.2222(14) -0.0103(13) 0.142(7) Uani 1 1 d . . . . .
H13 H 0.064192 1.279665 -0.053958 0.170 Uiso 1 1 calc R . . . .
C14 C 0.1550(14) 1.1807(15) 0.0516(15) 0.161(8) Uani 1 1 d . . . . .
H14 H 0.203147 1.207122 0.051547 0.193 Uiso 1 1 calc R . . . .
C15 C 0.3632(6) 0.2779(7) 0.3804(8) 0.067(3) Uani 1 1 d . . . . .
C16 C 0.2834(6) 0.3646(7) 0.3499(7) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.2879(8) 0.4146(9) 0.2633(7) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.236510 0.475152 0.241833 0.089 Uiso 1 1 calc R . . . .
C18 C 0.3620(7) 0.3799(11) 0.2098(8) 0.092(4) Uani 1 1 d . . . . .
H18 H 0.360689 0.415962 0.153197 0.110 Uiso 1 1 calc R . . . .
C19 C 0.4424(7) 0.2878(9) 0.2404(8) 0.079(3) Uani 1 1 d . . . . .
C20 C 0.4432(7) 0.2368(8) 0.3270(9) 0.083(4) Uani 1 1 d . . . . .
C21 C 0.5188(7) 0.1516(8) 0.3640(10) 0.088(4) Uani 1 1 d . . . . .
H21 H 0.571967 0.121537 0.331240 0.105 Uiso 1 1 calc R . . . .
C22 C 0.5160(8) 0.1107(8) 0.4491(12) 0.109(5) Uani 1 1 d . . . . .
H22 H 0.568567 0.053850 0.475889 0.131 Uiso 1 1 calc R . . . .
C23 C 0.4343(7) 0.1541(7) 0.4959(10) 0.095(4) Uani 1 1 d . . . . .
H23 H 0.432868 0.123267 0.553737 0.114 Uiso 1 1 calc R . . . .
C24 C 0.5237(12) 0.2680(14) 0.1199(12) 0.156(7) Uani 1 1 d D U . . .
H24 H 0.459673 0.299294 0.096405 0.187 Uiso 0.594(8) 1 calc R . P A 1
H24A H 0.474122 0.325359 0.089771 0.187 Uiso 0.406(8) 1 calc R . P A 2
S2 S 0.6931(4) 0.1587(6) 0.0779(5) 0.1064(19) Uani 0.594(8) 1 d D U P A 1
C25 C 0.5940(12) 0.2652(13) 0.0522(9) 0.122(4) Uani 0.594(8) 1 d D U P A 1
C26 C 0.5899(18) 0.2897(19) -0.0327(10) 0.127(4) Uani 0.594(8) 1 d D U P A 1
H26 H 0.532639 0.335984 -0.063088 0.153 Uiso 0.594(8) 1 calc R . P A 1
C27 C 0.6789(17) 0.2412(19) -0.0767(16) 0.126(4) Uani 0.594(8) 1 d D U P A 1
H27 H 0.691754 0.261956 -0.134514 0.152 Uiso 0.594(8) 1 calc R . P A 1
C28 C 0.738(2) 0.164(2) -0.0219(9) 0.115(4) Uani 0.594(8) 1 d D U P A 1
H28 H 0.797449 0.117449 -0.036327 0.138 Uiso 0.594(8) 1 calc R . P A 1
S2' S 0.6859(7) 0.0886(9) 0.1170(7) 0.120(3) Uani 0.406(8) 1 d D U P A 2
C25' C 0.6085(19) 0.2066(14) 0.0708(11) 0.118(4) Uani 0.406(8) 1 d D U P A 2
C26' C 0.660(2) 0.245(3) 0.013(2) 0.118(3) Uani 0.406(8) 1 d D U P A 2
H26' H 0.657087 0.309477 0.004577 0.142 Uiso 0.406(8) 1 calc R . P A 2
C27' C 0.723(3) 0.176(2) -0.037(2) 0.116(4) Uani 0.406(8) 1 d D U P A 2
H27' H 0.739347 0.186437 -0.094611 0.140 Uiso 0.406(8) 1 calc R . P A 2
C28' C 0.749(2) 0.093(3) 0.0243(14) 0.112(4) Uani 0.406(8) 1 d D U P A 2
H28' H 0.801844 0.036784 0.016257 0.135 Uiso 0.406(8) 1 calc R . P A 2
C29 C 0.0929(6) 0.1747(6) 0.5455(6) 0.060(2) Uani 1 1 d . . . . .
C30 C 0.0337(6) 0.2657(6) 0.4964(6) 0.056(2) Uani 1 1 d . . . . .
C31 C -0.0600(6) 0.2794(6) 0.4732(6) 0.057(2) Uani 1 1 d . . . . .
H31 H -0.099809 0.339197 0.437385 0.069 Uiso 1 1 calc R . . . .
C32 C -0.0951(7) 0.2047(7) 0.5029(7) 0.065(2) Uani 1 1 d . . . . .
H32 H -0.159501 0.215960 0.487536 0.078 Uiso 1 1 calc R . . . .
C33 C -0.0400(6) 0.1153(7) 0.5535(6) 0.059(2) Uani 1 1 d . . . . .
C34 C 0.0568(6) 0.0974(6) 0.5724(6) 0.061(2) Uani 1 1 d . . . . .
C35 C 0.1210(6) 0.0051(7) 0.6187(7) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.099236 -0.046818 0.639289 0.089 Uiso 1 1 calc R . . . .
C36 C 0.2153(7) -0.0073(7) 0.6328(9) 0.092(4) Uani 1 1 d . . . . .
H36 H 0.260716 -0.069544 0.660013 0.111 Uiso 1 1 calc R . . . .
C37 C 0.2450(7) 0.0736(7) 0.6066(9) 0.089(4) Uani 1 1 d . . . . .
H37 H 0.310011 0.063706 0.618358 0.107 Uiso 1 1 calc R . . . .
C38 C -0.1608(8) 0.0559(8) 0.6001(8) 0.087(3) Uani 1 1 d . . . . .
H38 H -0.204109 0.122244 0.586004 0.104 Uiso 1 1 calc R . . . .
C39 C -0.2048(6) -0.0183(6) 0.6367(8) 0.096(4) Uani 1 1 d D . . . .
C40 C -0.3003(7) -0.0054(7) 0.6609(8) 0.089(3) Uani 1 1 d D U . . .
H40 H -0.354636 0.054264 0.657102 0.107 Uiso 1 1 calc R . . B 1
C41 C -0.2975(11) -0.1054(8) 0.6937(11) 0.124(4) Uani 1 1 d D U . . .
H41 H -0.354690 -0.116531 0.713017 0.149 Uiso 1 1 calc R . . . .
C42 C -0.2129(9) -0.1793(10) 0.6955(10) 0.118(4) Uani 1 1 d D U . . .
H42 H -0.203622 -0.246176 0.714141 0.141 Uiso 1 1 calc R . . . .
C43 C 0.1451(15) 0.5917(12) 0.1025(9) 0.092(3) Uani 0.553(15) 1 d . U P C 3
H43 H 0.132684 0.623580 0.147855 0.110 Uiso 0.553(15) 1 calc R . P C 3
C44 C 0.2003(14) 0.6161(12) 0.0351(10) 0.100(4) Uani 0.553(15) 1 d G U P C 3
H44 H 0.225604 0.664637 0.034294 0.120 Uiso 0.553(15) 1 calc R . P C 3
C45 C 0.2185(12) 0.5696(14) -0.0312(8) 0.098(4) Uani 0.553(15) 1 d G U P C 3
H45 H 0.256245 0.586228 -0.077314 0.118 Uiso 0.553(15) 1 calc R . P C 3
C46 C 0.1815(13) 0.4986(15) -0.0300(8) 0.098(3) Uani 0.553(15) 1 d G U P C 3
H46 H 0.193967 0.466761 -0.075361 0.118 Uiso 0.553(15) 1 calc R . P C 3
C47 C 0.1263(12) 0.4742(13) 0.0374(10) 0.092(3) Uani 0.553(15) 1 d G U P C 3
H47 H 0.101047 0.425703 0.038200 0.110 Uiso 0.553(15) 1 calc R . P C 3
C48 C 0.1081(12) 0.5208(12) 0.1037(8) 0.084(3) Uani 0.553(15) 1 d DG U P C 3
C47' C 0.1653(15) 0.4168(15) 0.0623(12) 0.092(4) Uani 0.447(15) 1 d . U P C 4
H47' H 0.151692 0.359220 0.078701 0.111 Uiso 0.447(15) 1 calc R . P C 4
C46' C 0.2264(15) 0.4272(16) -0.0047(11) 0.097(4) Uani 0.447(15) 1 d G U P C 4
H46' H 0.254585 0.376670 -0.034110 0.117 Uiso 0.447(15) 1 calc R . P C 4
C45' C 0.2463(13) 0.5114(17) -0.0287(10) 0.096(4) Uani 0.447(15) 1 d G U P C 4
H45' H 0.288089 0.518480 -0.074456 0.116 Uiso 0.447(15) 1 calc R . P C 4
C44' C 0.2051(16) 0.5853(14) 0.0144(13) 0.099(4) Uani 0.447(15) 1 d G U P C 4
H44' H 0.218701 0.642843 -0.001991 0.118 Uiso 0.447(15) 1 calc R . P C 4
C43' C 0.1440(17) 0.5749(14) 0.0814(12) 0.094(3) Uani 0.447(15) 1 d G U P C 4
H43' H 0.115808 0.625395 0.110820 0.113 Uiso 0.447(15) 1 calc R . P C 4
C48' C 0.1241(14) 0.4907(16) 0.1054(10) 0.085(4) Uani 0.447(15) 1 d DG U P C 4
C49 C 0.0621(6) 0.4813(7) 0.1817(5) 0.064(2) Uani 1 1 d D . . . .
C50 C 0.0074(7) 0.4256(8) 0.1841(7) 0.077(3) Uani 1 1 d . . . . .
H50 H 0.011492 0.396123 0.138191 0.092 Uiso 1 1 calc R . . . .
C51 C -0.0551(6) 0.4099(6) 0.2521(6) 0.057(2) Uani 1 1 d . . . . .
C52 C -0.1198(6) 0.3567(7) 0.2452(6) 0.058(2) Uani 1 1 d . . . . .
C53 C -0.2091(6) 0.3834(8) 0.2803(7) 0.069(3) Uani 1 1 d . . . . .
H53 H -0.230373 0.436009 0.307658 0.083 Uiso 1 1 calc R . . . .
C54 C -0.2695(7) 0.3341(8) 0.2766(7) 0.075(3) Uani 1 1 d . . . . .
H54 H -0.331237 0.353174 0.302082 0.090 Uiso 1 1 calc R . . . .
C55 C -0.2417(8) 0.2591(8) 0.2369(7) 0.077(3) Uani 1 1 d . . . . .
H55 H -0.283722 0.226385 0.233901 0.092 Uiso 1 1 calc R . . . .
C56 C -0.1514(8) 0.2318(8) 0.2013(8) 0.088(3) Uani 1 1 d . . . . .
H56 H -0.131284 0.179861 0.173273 0.105 Uiso 1 1 calc R . . . .
C57 C -0.0892(7) 0.2783(7) 0.2055(7) 0.069(3) Uani 1 1 d . . . . .
H57 H -0.026549 0.257491 0.181720 0.083 Uiso 1 1 calc R . . . .
C58 C 0.3502(8) 0.5736(9) 0.5310(8) 0.079(3) Uani 1 1 d . . . . .
H58 H 0.294980 0.578655 0.501845 0.095 Uiso 1 1 calc R . . . .
C59 C 0.3809(9) 0.6495(10) 0.5147(8) 0.088(4) Uani 1 1 d . . . . .
H59 H 0.345001 0.707174 0.474394 0.106 Uiso 1 1 calc R . . . .
C60 C 0.4604(9) 0.6468(11) 0.5531(10) 0.099(5) Uani 1 1 d . . . . .
H60 H 0.481872 0.699404 0.538142 0.119 Uiso 1 1 calc R . . . .
C61 C 0.5082(8) 0.5643(11) 0.6147(12) 0.109(5) Uani 1 1 d . . . . .
H61 H 0.561673 0.561301 0.644937 0.131 Uiso 1 1 calc R . . . .
C62 C 0.4795(7) 0.4860(9) 0.6331(10) 0.094(4) Uani 1 1 d . . . . .
H62 H 0.514225 0.429721 0.675283 0.113 Uiso 1 1 calc R . . . .
C63 C 0.4010(7) 0.4880(9) 0.5913(8) 0.080(3) Uani 1 1 d . . . . .
C64 C 0.3693(7) 0.4018(7) 0.6067(8) 0.073(3) Uani 1 1 d . . . . .
C65 C 0.4197(9) 0.3159(9) 0.6620(9) 0.098(4) Uani 1 1 d . . . . .
H65 H 0.477807 0.311781 0.685846 0.118 Uiso 1 1 calc R . . . .
C66 C 0.3961(7) 0.2322(7) 0.6881(8) 0.094(4) Uani 1 1 d D . . . .
C67 C 0.4508(11) 0.1441(9) 0.7603(8) 0.127(4) Uani 0.734(11) 1 d D U P D 1
C68 C 0.5132(11) 0.1516(9) 0.8150(10) 0.128(4) Uani 0.734(11) 1 d G U P D 1
H68 H 0.522574 0.211014 0.808068 0.153 Uiso 0.734(11) 1 calc R . P D 1
C69 C 0.5620(10) 0.0721(11) 0.8799(9) 0.140(5) Uani 0.734(11) 1 d G U P D 1
H69 H 0.604601 0.077267 0.917294 0.168 Uiso 0.734(11) 1 calc R . P D 1
C70 C 0.5483(11) -0.0148(9) 0.8901(8) 0.134(4) Uani 0.734(11) 1 d G U P D 1
H70 H 0.581585 -0.069094 0.934407 0.161 Uiso 0.734(11) 1 calc R . P D 1
C71 C 0.4859(12) -0.0223(8) 0.8353(10) 0.135(4) Uani 0.734(11) 1 d G U P D 1
H71 H 0.476544 -0.081711 0.842294 0.162 Uiso 0.734(11) 1 calc R . P D 1
C72 C 0.4372(11) 0.0572(11) 0.7705(9) 0.128(4) Uani 0.734(11) 1 d G U P D 1
H72 H 0.394517 0.052035 0.733067 0.154 Uiso 0.734(11) 1 calc R . P D 1
C67' C 0.485(2) 0.1448(19) 0.7226(13) 0.130(5) Uani 0.266(11) 1 d D U P D 2
C72' C 0.4607(18) 0.066(3) 0.764(2) 0.129(4) Uani 0.266(11) 1 d G U P D 2
H72' H 0.394646 0.073121 0.767948 0.154 Uiso 0.266(11) 1 calc R . P D 2
C71' C 0.533(3) -0.022(2) 0.801(2) 0.130(5) Uani 0.266(11) 1 d G U P D 2
H71' H 0.516888 -0.075728 0.829704 0.156 Uiso 0.266(11) 1 calc R . P D 2
C70' C 0.630(2) -0.0321(18) 0.796(2) 0.132(5) Uani 0.266(11) 1 d G U P D 2
H70' H 0.679711 -0.092508 0.821012 0.158 Uiso 0.266(11) 1 calc R . P D 2
C69' C 0.6542(17) 0.046(3) 0.754(3) 0.133(6) Uani 0.266(11) 1 d G U P D 2
H69' H 0.705576 0.053977 0.784462 0.159 Uiso 0.266(11) 1 calc R . P D 2
C68' C 0.582(3) 0.135(2) 0.717(2) 0.131(5) Uani 0.266(11) 1 d G U P D 2
H68' H 0.598052 0.188413 0.688807 0.157 Uiso 0.266(11) 1 calc R . P D 2
H8 H 0.129(5) 0.518(5) 0.507(5) 0.05(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Tb1 3.8582(13) 2_566 ?
Tb1 Tb2 3.8950(10) 2_566 ?
Tb1 Tb2 3.6118(12) . ?
Tb1 O1 2.395(6) . ?
Tb1 O2 2.467(5) . ?
Tb1 O3 2.393(6) . ?
Tb1 O4 2.323(7) . ?
Tb1 O5 2.359(5) . ?
Tb1 O8 2.413(6) . ?
Tb1 O8 2.356(5) 2_566 ?
Tb1 N1 2.537(7) . ?
Tb2 O1 2.440(6) 2_566 ?
Tb2 O2 2.372(6) . ?
Tb2 O3 2.358(6) . ?
Tb2 O6 2.345(6) . ?
Tb2 O7 2.312(7) . ?
Tb2 O8 2.346(5) . ?
Tb2 N3 2.590(7) . ?
Tb2 N5 2.545(7) . ?
S1 C11 1.746(16) . ?
S1 C14 1.610(19) . ?
S3 C39 1.724(8) . ?
S3 C42 1.683(8) . ?
O1 C2 1.360(11) . ?
O2 C16 1.338(9) . ?
O3 C30 1.354(9) . ?
O4 C49 1.256(10) . ?
O5 C51 1.235(10) . ?
O6 C64 1.286(12) . ?
O7 C66 1.323(12) . ?
O8 H8 0.83(2) . ?
N1 C1 1.356(11) . ?
N1 C9 1.368(11) . ?
N2 C5 1.418(13) . ?
N2 C10 1.250(15) . ?
N3 C15 1.367(13) . ?
N3 C23 1.333(13) . ?
N4 C19 1.392(12) . ?
N4 C24 1.145(17) . ?
N5 C29 1.384(11) . ?
N5 C37 1.324(13) . ?
N6 C33 1.409(11) . ?
N6 C38 1.255(12) . ?
C1 C2 1.465(12) . ?
C1 C6 1.424(12) . ?
C2 C3 1.359(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.441(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(14) . ?
C5 C6 1.445(15) . ?
C6 C7 1.401(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(15) . ?
C8 H8A 0.9500 . ?
C8 C9 1.404(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.530(18) . ?
C11 C12 1.239(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.47(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.44(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(14) . ?
C15 C20 1.453(13) . ?
C16 C17 1.445(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.454(17) . ?
C19 C20 1.438(17) . ?
C20 C21 1.385(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.38(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 H24A 0.9500 . ?
C24 C25 1.462(9) . ?
C24 C25' 1.556(9) . ?
S2 C25 1.708(10) . ?
S2 C28 1.712(10) . ?
C25 C26 1.344(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.477(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.335(10) . ?
C28 H28 0.9500 . ?
S2' C25' 1.736(10) . ?
S2' C28' 1.718(10) . ?
C25' C26' 1.342(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.476(10) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.344(10) . ?
C28' H28' 0.9500 . ?
C29 C30 1.404(13) . ?
C29 C34 1.443(11) . ?
C30 C31 1.399(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(14) . ?
C33 C34 1.406(12) . ?
C34 C35 1.423(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.429(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.503(14) . ?
C39 C40 1.401(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.477(9) . ?
C40 C69' 1.8(3) 1_455 ?
C41 H41 0.9500 . ?
C41 C42 1.326(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 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 C49 1.508(8) . ?
C47' H47' 0.9500 . ?
C47' C46' 1.3900 . ?
C47' C48' 1.3900 . ?
C46' H46' 0.9500 . ?
C46' C45' 1.3900 . ?
C45' H45' 0.9500 . ?
C45' C44' 1.3900 . ?
C44' H44' 0.9500 . ?
C44' C43' 1.3900 . ?
C43' H43' 0.9500 . ?
C43' C48' 1.3900 . ?
C48' C49 1.507(9) . ?
C49 C50 1.381(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.432(12) . ?
C51 C52 1.507(12) . ?
C52 C53 1.361(11) . ?
C52 C57 1.406(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.364(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(14) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.367(15) . ?
C58 C63 1.405(17) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.38(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(15) . ?
C63 C64 1.524(14) . ?
C64 C65 1.367(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.415(16) . ?
C66 C67 1.546(9) . ?
C66 C67' 1.495(10) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C67' C72' 1.3900 . ?
C67' C68' 1.3900 . ?
C72' H72' 0.9500 . ?
C72' C71' 1.3900 . ?
C71' H71' 0.9500 . ?
C71' C70' 1.3900 . ?
C70' H70' 0.9500 . ?
C70' C69' 1.3900 . ?
C69' H69' 1.0000 . ?
C69' C68' 1.3900 . ?
C68' H68' 0.9500 . ?

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
Tb1 Tb1 Tb2 55.53(2) 2_566 2_566 ?
Tb2 Tb1 Tb1 62.75(2) . 2_566 ?
Tb2 Tb1 Tb2 118.28(2) . 2_566 ?
O1 Tb1 Tb1 87.19(16) . 2_566 ?
O1 Tb1 Tb2 144.30(17) . . ?
O1 Tb1 Tb2 36.72(14) . 2_566 ?
O1 Tb1 O2 143.64(19) . . ?
O1 Tb1 O8 104.4(2) . . ?
O1 Tb1 N1 66.0(2) . . ?
O2 Tb1 Tb1 100.49(14) . 2_566 ?
O2 Tb1 Tb2 151.99(14) . 2_566 ?
O2 Tb1 Tb2 40.74(14) . . ?
O2 Tb1 N1 77.7(2) . . ?
O3 Tb1 Tb1 69.18(13) . 2_566 ?
O3 Tb1 Tb2 40.15(13) . . ?
O3 Tb1 Tb2 110.90(12) . 2_566 ?
O3 Tb1 O1 146.92(18) . . ?
O3 Tb1 O2 66.27(18) . . ?
O3 Tb1 O8 69.69(19) . . ?
O3 Tb1 N1 138.4(2) . . ?
O4 Tb1 Tb1 169.92(15) . 2_566 ?
O4 Tb1 Tb2 117.88(15) . 2_566 ?
O4 Tb1 Tb2 123.20(15) . . ?
O4 Tb1 O1 84.2(2) . . ?
O4 Tb1 O2 83.5(2) . . ?
O4 Tb1 O3 120.8(2) . . ?
O4 Tb1 O5 70.2(2) . . ?
O4 Tb1 O8 142.6(2) . 2_566 ?
O4 Tb1 O8 142.96(18) . . ?
O4 Tb1 N1 72.6(2) . . ?
O5 Tb1 Tb1 114.94(14) . 2_566 ?
O5 Tb1 Tb2 87.10(13) . 2_566 ?
O5 Tb1 Tb2 120.33(16) . . ?
O5 Tb1 O1 88.7(2) . . ?
O5 Tb1 O2 118.65(19) . . ?
O5 Tb1 O3 81.3(2) . . ?
O5 Tb1 O8 144.36(19) . . ?
O5 Tb1 N1 136.6(2) . . ?
O8 Tb1 Tb1 36.49(14) 2_566 2_566 ?
O8 Tb1 Tb1 35.51(11) . 2_566 ?
O8 Tb1 Tb2 39.94(12) . . ?
O8 Tb1 Tb2 84.53(12) . 2_566 ?
O8 Tb1 Tb2 33.99(13) 2_566 2_566 ?
O8 Tb1 Tb2 92.03(14) 2_566 . ?
O8 Tb1 O1 70.5(2) 2_566 . ?
O8 Tb1 O2 68.17(18) . . ?
O8 Tb1 O2 132.7(2) 2_566 . ?
O8 Tb1 O3 76.91(18) 2_566 . ?
O8 Tb1 O5 81.86(18) 2_566 . ?
O8 Tb1 O8 72.01(19) 2_566 . ?
O8 Tb1 N1 117.8(2) 2_566 . ?
O8 Tb1 N1 78.2(2) . . ?
N1 Tb1 Tb1 99.03(17) . 2_566 ?
N1 Tb1 Tb2 98.45(19) . . ?
N1 Tb1 Tb2 91.10(16) . 2_566 ?
Tb1 Tb2 Tb1 61.72(2) . 2_566 ?
O1 Tb2 Tb1 35.94(14) 2_566 2_566 ?
O1 Tb2 Tb1 92.34(15) 2_566 . ?
O1 Tb2 N3 157.9(2) 2_566 . ?
O1 Tb2 N5 79.9(2) 2_566 . ?
O2 Tb2 Tb1 101.35(13) . 2_566 ?
O2 Tb2 Tb1 42.74(13) . . ?
O2 Tb2 O1 134.9(2) . 2_566 ?
O2 Tb2 N3 64.7(2) . . ?
O2 Tb2 N5 112.0(3) . . ?
O3 Tb2 Tb1 40.87(13) . . ?
O3 Tb2 Tb1 68.67(12) . 2_566 ?
O3 Tb2 O1 78.8(2) . 2_566 ?
O3 Tb2 O2 68.35(19) . . ?
O3 Tb2 N3 106.1(2) . . ?
O3 Tb2 N5 66.5(2) . . ?
O6 Tb2 Tb1 91.31(14) . 2_566 ?
O6 Tb2 Tb1 100.39(18) . . ?
O6 Tb2 O1 104.7(2) . 2_566 ?
O6 Tb2 O2 84.4(2) . . ?
O6 Tb2 O3 141.1(2) . . ?
O6 Tb2 O8 73.7(2) . . ?
O6 Tb2 N3 85.2(2) . . ?
O6 Tb2 N5 152.3(3) . . ?
O7 Tb2 Tb1 172.94(17) . . ?
O7 Tb2 Tb1 114.85(17) . 2_566 ?
O7 Tb2 O1 86.7(2) . 2_566 ?
O7 Tb2 O2 137.2(2) . . ?
O7 Tb2 O3 145.2(2) . . ?
O7 Tb2 O6 73.1(2) . . ?
O7 Tb2 O8 132.3(2) . . ?
O7 Tb2 N3 77.2(3) . . ?
O7 Tb2 N5 80.0(3) . . ?
O8 Tb2 Tb1 41.32(14) . . ?
O8 Tb2 Tb1 34.16(13) . 2_566 ?
O8 Tb2 O1 69.9(2) . 2_566 ?
O8 Tb2 O2 70.85(19) . . ?
O8 Tb2 O3 71.42(17) . . ?
O8 Tb2 N3 132.2(2) . . ?
O8 Tb2 N5 131.9(2) . . ?
N3 Tb2 Tb1 165.9(2) . 2_566 ?
N3 Tb2 Tb1 105.5(2) . . ?
N5 Tb2 Tb1 106.8(2) . . ?
N5 Tb2 Tb1 106.25(15) . 2_566 ?
N5 Tb2 N3 82.4(2) . . ?
C14 S1 C11 89.3(10) . . ?
C42 S3 C39 92.5(6) . . ?
Tb1 O1 Tb2 107.3(2) . 2_566 ?
C2 O1 Tb1 117.7(5) . . ?
C2 O1 Tb2 127.3(5) . 2_566 ?
Tb2 O2 Tb1 96.52(18) . . ?
C16 O2 Tb1 138.0(6) . . ?
C16 O2 Tb2 122.6(6) . . ?
Tb2 O3 Tb1 98.98(18) . . ?
C30 O3 Tb1 140.5(5) . . ?
C30 O3 Tb2 119.4(6) . . ?
C49 O4 Tb1 136.4(5) . . ?
C51 O5 Tb1 134.5(5) . . ?
C64 O6 Tb2 135.8(6) . . ?
C66 O7 Tb2 138.3(7) . . ?
Tb1 O8 Tb1 107.99(19) 2_566 . ?
Tb1 O8 H8 102(6) . . ?
Tb1 O8 H8 127(6) 2_566 . ?
Tb2 O8 Tb1 111.8(2) . 2_566 ?
Tb2 O8 Tb1 98.74(19) . . ?
Tb2 O8 H8 105(6) . . ?
C1 N1 Tb1 115.6(5) . . ?
C1 N1 C9 116.3(7) . . ?
C9 N1 Tb1 126.0(6) . . ?
C10 N2 C5 120.2(11) . . ?
C15 N3 Tb2 117.1(6) . . ?
C23 N3 Tb2 126.5(8) . . ?
C23 N3 C15 116.5(9) . . ?
C24 N4 C19 125.0(13) . . ?
C29 N5 Tb2 112.1(5) . . ?
C37 N5 Tb2 128.4(7) . . ?
C37 N5 C29 118.5(8) . . ?
C38 N6 C33 121.0(9) . . ?
N1 C1 C2 114.5(8) . . ?
N1 C1 C6 123.9(8) . . ?
C6 C1 C2 121.3(8) . . ?
O1 C2 C1 119.0(9) . . ?
C3 C2 O1 122.9(9) . . ?
C3 C2 C1 118.1(9) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(10) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(11) . . ?
C5 C4 H4 118.6 . . ?
N2 C5 C6 114.2(9) . . ?
C4 C5 N2 127.3(11) . . ?
C4 C5 C6 118.2(9) . . ?
C1 C6 C5 118.7(8) . . ?
C7 C6 C1 116.8(10) . . ?
C7 C6 C5 124.5(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(9) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8A 120.2 . . ?
C7 C8 C9 119.7(8) . . ?
C9 C8 H8A 120.2 . . ?
N1 C9 C8 122.8(9) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 H10 119.5 . . ?
N2 C10 C11 121.1(13) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 S1 115.9(13) . . ?
C12 C11 S1 117.2(11) . . ?
C12 C11 C10 126.9(14) . . ?
C11 C12 H12 124.6 . . ?
C11 C12 C13 110.9(15) . . ?
C13 C12 H12 124.6 . . ?
C12 C13 H13 126.1 . . ?
C14 C13 C12 107.8(15) . . ?
C14 C13 H13 126.1 . . ?
S1 C14 H14 122.7 . . ?
C13 C14 S1 114.6(12) . . ?
C13 C14 H14 122.7 . . ?
N3 C15 C16 114.5(8) . . ?
N3 C15 C20 123.1(10) . . ?
C16 C15 C20 122.4(11) . . ?
O2 C16 C15 121.0(10) . . ?
O2 C16 C17 122.9(9) . . ?
C15 C16 C17 116.1(8) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 C16 124.2(11) . . ?
C18 C17 H17 117.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(12) . . ?
C19 C18 H18 120.2 . . ?
N4 C19 C18 124.8(11) . . ?
N4 C19 C20 116.7(11) . . ?
C20 C19 C18 118.6(9) . . ?
C19 C20 C15 119.1(10) . . ?
C21 C20 C15 117.5(12) . . ?
C21 C20 C19 123.4(10) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(10) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(12) . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 124.1(13) . . ?
N3 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
N4 C24 H24 109.6 . . ?
N4 C24 H24A 119.6 . . ?
N4 C24 C25 140.9(19) . . ?
N4 C24 C25' 120.8(16) . . ?
C25 C24 H24 109.6 . . ?
C25' C24 H24A 119.6 . . ?
C25 S2 C28 96.0(10) . . ?
C24 C25 S2 109.1(10) . . ?
C26 C25 C24 136(2) . . ?
C26 C25 S2 105.1(14) . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.8(19) . . ?
C27 C26 H26 121.6 . . ?
C26 C27 H27 125.5 . . ?
C28 C27 C26 109(2) . . ?
C28 C27 H27 125.5 . . ?
S2 C28 H28 124.7 . . ?
C27 C28 S2 110.7(18) . . ?
C27 C28 H28 124.7 . . ?
C28' S2' C25' 86.1(14) . . ?
C24 C25' S2' 122.1(11) . . ?
C26' C25' C24 124(2) . . ?
C26' C25' S2' 107(2) . . ?
C25' C26' H26' 123.4 . . ?
C25' C26' C27' 113(3) . . ?
C27' C26' H26' 123.4 . . ?
C26' C27' H27' 130.5 . . ?
C28' C27' C26' 99(3) . . ?
C28' C27' H27' 130.5 . . ?
S2' C28' H28' 119.8 . . ?
C27' C28' S2' 120(3) . . ?
C27' C28' H28' 119.8 . . ?
N5 C29 C30 118.2(7) . . ?
N5 C29 C34 121.3(9) . . ?
C30 C29 C34 120.4(8) . . ?
O3 C30 C29 118.0(7) . . ?
O3 C30 C31 123.2(8) . . ?
C31 C30 C29 118.8(7) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(9) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(8) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 N6 125.0(8) . . ?
C32 C33 C34 118.2(8) . . ?
C34 C33 N6 116.7(9) . . ?
C33 C34 C29 119.6(9) . . ?
C33 C34 C35 122.1(8) . . ?
C35 C34 C29 118.3(8) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(8) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(10) . . ?
C37 C36 H36 120.1 . . ?
N5 C37 C36 123.1(10) . . ?
N5 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
N6 C38 H38 116.8 . . ?
N6 C38 C39 126.5(10) . . ?
C39 C38 H38 116.8 . . ?
C38 C39 S3 115.5(7) . . ?
C40 C39 S3 114.1(7) . . ?
C40 C39 C38 130.2(8) . . ?
C39 C40 H40 127.7 . . ?
C39 C40 C41 104.5(10) . . ?
C39 C40 C69' 117.8(17) . 1_455 ?
C41 C40 H40 127.7 . . ?
C41 C40 C69' 100(9) . 1_455 ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.2(12) . . ?
C42 C41 H41 120.9 . . ?
S3 C42 H42 124.7 . . ?
C41 C42 S3 110.5(10) . . ?
C41 C42 H42 124.7 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C48 120.0 . . ?
C48 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 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 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C49 121.1(11) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 C49 118.1(11) . . ?
C46' C47' H47' 120.0 . . ?
C46' C47' C48' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C45' C44' H44' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C44' C43' C48' 120.0 . . ?
C48' C43' H43' 120.0 . . ?
C47' C48' C49 122.5(13) . . ?
C43' C48' C47' 120.0 . . ?
C43' C48' C49 117.4(13) . . ?
O4 C49 C48 110.6(9) . . ?
O4 C49 C48' 119.8(11) . . ?
O4 C49 C50 123.3(7) . . ?
C50 C49 C48 124.9(10) . . ?
C50 C49 C48' 116.8(11) . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.4(9) . . ?
C51 C50 H50 118.3 . . ?
O5 C51 C50 123.1(8) . . ?
O5 C51 C52 116.9(7) . . ?
C50 C51 C52 119.6(8) . . ?
C53 C52 C51 119.3(8) . . ?
C53 C52 C57 119.0(8) . . ?
C57 C52 C51 121.7(7) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(8) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(9) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.4(9) . . ?
C56 C55 H55 120.8 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.5(9) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 H57 120.4 . . ?
C56 C57 C52 119.3(9) . . ?
C56 C57 H57 120.4 . . ?
C59 C58 H58 120.3 . . ?
C59 C58 C63 119.5(11) . . ?
C63 C58 H58 120.3 . . ?
C58 C59 H59 118.3 . . ?
C60 C59 C58 123.5(15) . . ?
C60 C59 H59 118.3 . . ?
C59 C60 H60 121.4 . . ?
C59 C60 C61 117.2(11) . . ?
C61 C60 H60 121.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.1(12) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(15) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C64 119.3(9) . . ?
C62 C63 C58 117.5(11) . . ?
C62 C63 C64 123.2(13) . . ?
O6 C64 C63 115.0(10) . . ?
O6 C64 C65 124.0(9) . . ?
C65 C64 C63 120.9(10) . . ?
C64 C65 H65 116.0 . . ?
C64 C65 C66 128.0(10) . . ?
C66 C65 H65 116.0 . . ?
O7 C66 C65 119.9(9) . . ?
O7 C66 C67 116.7(10) . . ?
O7 C66 C67' 123.9(16) . . ?
C65 C66 C67 123.4(11) . . ?
C65 C66 C67' 110(2) . . ?
C68 C67 C66 120.4(11) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 C66 119.6(11) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72' C67' C66 111(3) . . ?
C72' C67' C68' 120.0 . . ?
C68' C67' C66 129(3) . . ?
C67' C72' H72' 120.0 . . ?
C71' C72' C67' 120.0 . . ?
C71' C72' H72' 120.0 . . ?
C72' C71' H71' 120.0 . . ?
C72' C71' C70' 120.0 . . ?
C70' C71' H71' 120.0 . . ?
C71' C70' H70' 120.0 . . ?
C69' C70' C71' 120.0 . . ?
C69' C70' H70' 120.0 . . ?
C40 C69' H69' 113.2 1_655 . ?
C70' C69' H69' 113.2 . . ?
C70' C69' C68' 120.0 . . ?
C68' C69' H69' 113.2 . . ?
C67' C68' H68' 120.0 . . ?
C69' C68' C67' 120.0 . . ?
C69' C68' H68' 120.0 . . ?

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
Tb1 O1 C2 C1 -22.5(11) . . . . ?
Tb1 O1 C2 C3 158.9(8) . . . . ?
Tb1 O2 C16 C15 -151.0(7) . . . . ?
Tb1 O2 C16 C17 29.5(13) . . . . ?
Tb1 O3 C30 C29 174.7(6) . . . . ?
Tb1 O3 C30 C31 -2.6(12) . . . . ?
Tb1 O4 C49 C48 -170.8(8) . . . . ?
Tb1 O4 C49 C48' -156.1(11) . . . . ?
Tb1 O4 C49 C50 20.9(15) . . . . ?
Tb1 O5 C51 C50 -26.1(14) . . . . ?
Tb1 O5 C51 C52 160.0(6) . . . . ?
Tb1 N1 C1 C2 19.1(9) . . . . ?
Tb1 N1 C1 C6 -166.7(6) . . . . ?
Tb1 N1 C9 C8 165.5(7) . . . . ?
Tb2 O1 C2 C1 122.9(7) 2_566 . . . ?
Tb2 O1 C2 C3 -55.6(13) 2_566 . . . ?
Tb2 O2 C16 C15 4.8(10) . . . . ?
Tb2 O2 C16 C17 -174.7(7) . . . . ?
Tb2 O3 C30 C29 -21.1(9) . . . . ?
Tb2 O3 C30 C31 161.7(6) . . . . ?
Tb2 O6 C64 C63 175.0(6) . . . . ?
Tb2 O6 C64 C65 -4.9(17) . . . . ?
Tb2 O7 C66 C65 3.4(18) . . . . ?
Tb2 O7 C66 C67 -179.0(9) . . . . ?
Tb2 O7 C66 C67' -146.0(16) . . . . ?
Tb2 N3 C15 C16 0.3(9) . . . . ?
Tb2 N3 C15 C20 -179.5(6) . . . . ?
Tb2 N3 C23 C22 -178.6(9) . . . . ?
Tb2 N5 C29 C30 16.3(10) . . . . ?
Tb2 N5 C29 C34 -164.0(6) . . . . ?
Tb2 N5 C37 C36 164.1(10) . . . . ?
S1 C11 C12 C13 -4.7(17) . . . . ?
S3 C39 C40 C41 -4.1(14) . . . . ?
S3 C39 C40 C69' 106(11) . . . 1_455 ?
O1 C2 C3 C4 176.6(10) . . . . ?
O2 C16 C17 C18 -177.3(9) . . . . ?
O3 C30 C31 C32 -179.3(8) . . . . ?
O4 C49 C50 C51 3.0(17) . . . . ?
O5 C51 C52 C53 28.8(13) . . . . ?
O5 C51 C52 C57 -149.3(10) . . . . ?
O6 C64 C65 C66 -5(2) . . . . ?
O7 C66 C67 C68 -163.9(9) . . . . ?
O7 C66 C67 C72 15.9(16) . . . . ?
O7 C66 C67' C72' -40(2) . . . . ?
O7 C66 C67' C68' 140(2) . . . . ?
N1 C1 C2 O1 1.2(12) . . . . ?
N1 C1 C2 C3 179.8(9) . . . . ?
N1 C1 C6 C5 179.2(8) . . . . ?
N1 C1 C6 C7 0.4(13) . . . . ?
N2 C5 C6 C1 178.8(9) . . . . ?
N2 C5 C6 C7 -2.5(15) . . . . ?
N2 C10 C11 S1 -8.0(14) . . . . ?
N2 C10 C11 C12 170.3(14) . . . . ?
N3 C15 C16 O2 -3.1(11) . . . . ?
N3 C15 C16 C17 176.4(8) . . . . ?
N3 C15 C20 C19 -178.5(8) . . . . ?
N3 C15 C20 C21 -1.0(13) . . . . ?
N4 C19 C20 C15 -179.6(8) . . . . ?
N4 C19 C20 C21 3.1(15) . . . . ?
N4 C24 C25 S2 36(4) . . . . ?
N4 C24 C25 C26 175(3) . . . . ?
N4 C24 C25' S2' 15(4) . . . . ?
N4 C24 C25' C26' -131(3) . . . . ?
N5 C29 C30 O3 1.4(12) . . . . ?
N5 C29 C30 C31 178.8(8) . . . . ?
N5 C29 C34 C33 176.5(8) . . . . ?
N5 C29 C34 C35 -2.6(13) . . . . ?
N6 C33 C34 C29 -175.9(8) . . . . ?
N6 C33 C34 C35 3.3(12) . . . . ?
N6 C38 C39 S3 -1.0(18) . . . . ?
N6 C38 C39 C40 173.6(13) . . . . ?
C1 N1 C9 C8 2.9(13) . . . . ?
C1 C2 C3 C4 -2.0(16) . . . . ?
C1 C6 C7 C8 0.8(14) . . . . ?
C2 C1 C6 C5 -7.0(13) . . . . ?
C2 C1 C6 C7 174.2(9) . . . . ?
C2 C3 C4 C5 0.3(19) . . . . ?
C3 C4 C5 N2 -174.7(12) . . . . ?
C3 C4 C5 C6 -1.9(18) . . . . ?
C4 C5 C6 C1 5.2(15) . . . . ?
C4 C5 C6 C7 -176.2(10) . . . . ?
C5 N2 C10 C11 -179.9(9) . . . . ?
C5 C6 C7 C8 -177.9(9) . . . . ?
C6 C1 C2 O1 -173.2(8) . . . . ?
C6 C1 C2 C3 5.4(14) . . . . ?
C6 C7 C8 C9 -0.1(15) . . . . ?
C7 C8 C9 N1 -1.8(15) . . . . ?
C9 N1 C1 C2 -176.4(8) . . . . ?
C9 N1 C1 C6 -2.2(12) . . . . ?
C10 N2 C5 C4 -22.0(18) . . . . ?
C10 N2 C5 C6 165.0(10) . . . . ?
C10 C11 C12 C13 177.1(11) . . . . ?
C11 S1 C14 C13 0.7(17) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C12 C13 C14 S1 -3(2) . . . . ?
C14 S1 C11 C10 -179.1(11) . . . . ?
C14 S1 C11 C12 2.5(14) . . . . ?
C15 N3 C23 C22 0.2(17) . . . . ?
C15 C16 C17 C18 3.2(14) . . . . ?
C15 C20 C21 C22 -1.2(15) . . . . ?
C16 C15 C20 C19 1.8(13) . . . . ?
C16 C15 C20 C21 179.2(9) . . . . ?
C16 C17 C18 C19 -0.5(16) . . . . ?
C17 C18 C19 N4 179.0(10) . . . . ?
C17 C18 C19 C20 -1.7(15) . . . . ?
C18 C19 C20 C15 1.1(14) . . . . ?
C18 C19 C20 C21 -176.2(10) . . . . ?
C19 N4 C24 C25 156(2) . . . . ?
C19 N4 C24 C25' -172(2) . . . . ?
C19 C20 C21 C22 176.1(11) . . . . ?
C20 C15 C16 O2 176.7(8) . . . . ?
C20 C15 C16 C17 -3.8(12) . . . . ?
C20 C21 C22 C23 2.7(18) . . . . ?
C21 C22 C23 N3 -2(2) . . . . ?
C23 N3 C15 C16 -178.7(8) . . . . ?
C23 N3 C15 C20 1.5(13) . . . . ?
C24 N4 C19 C18 -13(2) . . . . ?
C24 N4 C19 C20 167.7(16) . . . . ?
C24 C25 C26 C27 -157(3) . . . . ?
C24 C25' C26' C27' -168(3) . . . . ?
S2 C25 C26 C27 -17(3) . . . . ?
C25 S2 C28 C27 -3(3) . . . . ?
C25 C26 C27 C28 16(4) . . . . ?
C26 C27 C28 S2 -6(4) . . . . ?
C28 S2 C25 C24 163(2) . . . . ?
C28 S2 C25 C26 11(3) . . . . ?
S2' C25' C26' C27' 42(4) . . . . ?
C25' S2' C28' C27' 4(4) . . . . ?
C25' C26' C27' C28' -36(5) . . . . ?
C26' C27' C28' S2' 15(5) . . . . ?
C28' S2' C25' C24 -176(3) . . . . ?
C28' S2' C25' C26' -25(3) . . . . ?
C29 N5 C37 C36 -3.4(18) . . . . ?
C29 C30 C31 C32 3.5(12) . . . . ?
C29 C34 C35 C36 -2.4(15) . . . . ?
C30 C29 C34 C33 -3.7(13) . . . . ?
C30 C29 C34 C35 177.1(9) . . . . ?
C30 C31 C32 C33 -1.5(13) . . . . ?
C31 C32 C33 N6 178.5(8) . . . . ?
C31 C32 C33 C34 -3.2(13) . . . . ?
C32 C33 C34 C29 5.7(12) . . . . ?
C32 C33 C34 C35 -175.2(9) . . . . ?
C33 N6 C38 C39 -178.6(10) . . . . ?
C33 C34 C35 C36 178.5(10) . . . . ?
C34 C29 C30 O3 -178.3(7) . . . . ?
C34 C29 C30 C31 -0.9(12) . . . . ?
C34 C35 C36 C37 4.5(18) . . . . ?
C35 C36 C37 N5 -2(2) . . . . ?
C37 N5 C29 C30 -174.2(9) . . . . ?
C37 N5 C29 C34 5.5(14) . . . . ?
C38 N6 C33 C32 -27.6(15) . . . . ?
C38 N6 C33 C34 154.1(10) . . . . ?
C38 C39 C40 C41 -178.8(14) . . . . ?
C38 C39 C40 C69' -68(11) . . . 1_455 ?
C39 S3 C42 C41 -3.2(14) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C40 C41 C42 S3 1(2) . . . . ?
C40 C69' C68' C67' 101(2) 1_655 . . . ?
C42 S3 C39 C38 180.0(11) . . . . ?
C42 S3 C39 C40 4.5(11) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C48 C49 O4 -1.2(14) . . . . ?
C43 C48 C49 C50 166.9(11) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 C48 C49 170.1(14) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C47 C48 C49 -170.4(14) . . . . ?
C47 C48 C49 O4 169.1(10) . . . . ?
C47 C48 C49 C50 -22.8(17) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C49 C50 C51 -163.6(12) . . . . ?
C47' C46' C45' C44' 0.0 . . . . ?
C47' C48' C49 O4 145.4(13) . . . . ?
C47' C48' C49 C50 -31.8(19) . . . . ?
C46' C47' C48' C43' 0.0 . . . . ?
C46' C47' C48' C49 -176.3(18) . . . . ?
C46' C45' C44' C43' 0.0 . . . . ?
C45' C44' C43' C48' 0.0 . . . . ?
C44' C43' C48' C47' 0.0 . . . . ?
C44' C43' C48' C49 176.5(17) . . . . ?
C43' C48' C49 O4 -31.0(17) . . . . ?
C43' C48' C49 C50 151.8(11) . . . . ?
C48' C47' C46' C45' 0.0 . . . . ?
C48' C49 C50 C51 -179.9(13) . . . . ?
C49 C50 C51 O5 0.0(16) . . . . ?
C49 C50 C51 C52 173.7(9) . . . . ?
C50 C51 C52 C53 -145.3(10) . . . . ?
C50 C51 C52 C57 36.6(14) . . . . ?
C51 C52 C53 C54 -178.6(10) . . . . ?
C51 C52 C57 C56 179.6(10) . . . . ?
C52 C53 C54 C55 -0.8(18) . . . . ?
C53 C52 C57 C56 1.5(16) . . . . ?
C53 C54 C55 C56 0.9(18) . . . . ?
C54 C55 C56 C57 0.3(19) . . . . ?
C55 C56 C57 C52 -1.5(19) . . . . ?
C57 C52 C53 C54 -0.4(16) . . . . ?
C58 C59 C60 C61 -3.5(18) . . . . ?
C58 C63 C64 O6 -2.9(13) . . . . ?
C58 C63 C64 C65 177.0(11) . . . . ?
C59 C58 C63 C62 1.5(16) . . . . ?
C59 C58 C63 C64 -177.3(10) . . . . ?
C59 C60 C61 C62 3.3(18) . . . . ?
C60 C61 C62 C63 -0.9(19) . . . . ?
C61 C62 C63 C58 -1.6(17) . . . . ?
C61 C62 C63 C64 177.2(10) . . . . ?
C62 C63 C64 O6 178.3(10) . . . . ?
C62 C63 C64 C65 -1.8(16) . . . . ?
C63 C58 C59 C60 1.1(18) . . . . ?
C63 C64 C65 C66 174.8(12) . . . . ?
C64 C65 C66 O7 6(2) . . . . ?
C64 C65 C66 C67 -171.3(13) . . . . ?
C64 C65 C66 C67' 159.5(13) . . . . ?
C65 C66 C67 C68 13.6(19) . . . . ?
C65 C66 C67 C72 -166.6(12) . . . . ?
C65 C66 C67' C72' 167.6(17) . . . . ?
C65 C66 C67' C68' -12.4(17) . . . . ?
C66 C67 C68 C69 179.8(14) . . . . ?
C66 C67 C72 C71 -179.8(14) . . . . ?
C66 C67' C72' C71' -179.99(8) . . . . ?
C66 C67' C68' C69' 179.99(10) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C67' C72' C71' C70' 0.0 . . . . ?
C72' C67' C68' C69' 0.0 . . . . ?
C72' C71' C70' C69' 0.0 . . . . ?
C71' C70' C69' C40 -105.1(14) . . . 1_655 ?
C71' C70' C69' C68' 0.0 . . . . ?
C70' C69' C68' C67' 0.0 . . . . ?
C69' C40 C41 C42 -121(4) 1_455 . . . ?
C68' C67' C72' C71' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 260 54 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

