# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_mo_wc_25_d_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2092895'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H60 N18 O52 S6 Sm4, 6(H2 O)'
_chemical_formula_sum            'C60 H72 N18 O58 S6 Sm4'
_chemical_formula_weight         2767.11
_chemical_absolute_configuration unk
_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'
Sm Sm -0.1638 3.4418 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4352(4)
_cell_length_b                   17.0889(8)
_cell_length_c                   31.8495(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4591.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.7762.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.845
_exptl_crystal_size_mid          0.693
_exptl_crystal_size_min          0.589
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            70808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9301
_reflns_number_total             9423
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.330
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.290
_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)+(0.0464P)²+18.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.955(17)
 0.045(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O29(H29A,H29B), O27(H27A,H27B), O28(H28C,H28D)
3.b Rotating group:
 O18(H18A,H18B), O5(H5A,H5B), O6(H6A,H6B), O4(H4A,H4B), O17(H17A,H17B)
3.c Ternary CH refined with riding coordinates:
 N7(H7), N4(H4), N1(H1), C9(H9), C19(H19), C27(H27), C29(H29), C7(H7A)
3.d Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18C,H18D)
3.e Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C5(H5), C25(H25), C3(H3), C13(H13)
;
_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
Sm2 Sm 0.22173(5) 0.48914(2) 0.42401(2) 0.01005(11) Uani 1 1 d . . . . .
Sm1 Sm -0.17673(5) 0.19434(3) 0.40314(2) 0.01165(12) Uani 1 1 d . . . . .
S3 S -0.2276(3) 0.52957(16) 0.32644(9) 0.0240(5) Uani 1 1 d . . . . .
S2 S 0.7040(3) 0.54705(16) 0.50820(8) 0.0232(5) Uani 1 1 d . . . . .
S1 S 0.1092(3) 0.06108(17) 0.28025(9) 0.0241(6) Uani 1 1 d . . . . .
O12 O 0.4170(8) 0.5543(4) 0.3874(2) 0.0168(14) Uani 1 1 d . . . . .
O18 O 0.0567(8) 0.4966(5) 0.4861(2) 0.0237(16) Uani 1 1 d . . . . .
H18A H 0.017088 0.478371 0.507317 0.035 Uiso 1 1 d GR . . . .
H18B H -0.041962 0.508039 0.479109 0.035 Uiso 1 1 d GR . . . .
O3 O 0.4137(9) 0.3624(4) 0.5345(2) 0.0184(15) Uani 1 1 d . . . . .
O2 O 0.1057(8) 0.1958(4) 0.4013(2) 0.0173(13) Uani 1 1 d . . . . .
O14 O 0.3430(9) 0.3977(4) 0.47027(19) 0.0163(14) Uani 1 1 d . . . . .
O11 O 0.3190(9) 0.2422(5) 0.3675(3) 0.0256(17) Uani 1 1 d . . . . .
O15 O 0.0075(9) 0.3985(4) 0.4120(2) 0.0181(14) Uani 1 1 d . . . . .
O13 O 0.1217(8) 0.6171(4) 0.4233(2) 0.0174(14) Uani 1 1 d . . . . .
O5 O -0.2139(11) 0.3022(4) 0.4518(2) 0.0292(17) Uani 1 1 d . . . . .
H5A H -0.238763 0.296430 0.479499 0.044 Uiso 1 1 d GR . . . .
H5B H -0.223290 0.341115 0.444056 0.044 Uiso 1 1 d GR . . . .
O22 O 0.8948(9) 0.8009(5) 0.4543(2) 0.0263(16) Uani 1 1 d . . . . .
O7 O -0.5083(11) 0.0020(5) 0.4205(2) 0.037(2) Uani 1 1 d . . . . .
O16 O -0.1110(9) 0.3150(4) 0.3680(2) 0.0176(14) Uani 1 1 d . . . . .
O6 O -0.4217(9) 0.1648(4) 0.4409(2) 0.0236(16) Uani 1 1 d . . . . .
H6A H -0.461470 0.208862 0.457266 0.035 Uiso 1 1 d GR . . . .
H6B H -0.432763 0.113213 0.444325 0.035 Uiso 1 1 d GR . . . .
O23 O 0.2577(10) 0.7426(5) 0.4582(2) 0.0265(17) Uani 1 1 d . . . . .
O9 O -0.5556(11) -0.1061(6) 0.2383(3) 0.043(2) Uani 1 1 d . . . . .
O4 O -0.3810(9) 0.2089(5) 0.3503(2) 0.0256(17) Uani 1 1 d . . . . .
H4A H -0.352006 0.243952 0.330749 0.038 Uiso 1 1 d GR . . . .
H4B H -0.471350 0.225562 0.362001 0.038 Uiso 1 1 d GR . . . .
O24 O 0.3445(9) 0.8284(4) 0.4147(2) 0.0282(18) Uani 1 1 d . . . . .
O17 O 0.3610(9) 0.3961(4) 0.3783(2) 0.0208(16) Uani 1 1 d . . . . .
H17A H 0.381641 0.417736 0.353597 0.031 Uiso 1 1 d GR . . . .
H17B H 0.301609 0.353675 0.374174 0.031 Uiso 1 1 d GR . . . .
O8 O -0.6926(9) -0.0103(7) 0.3740(3) 0.042(2) Uani 1 1 d . . . . .
O19 O 0.3601(11) 0.6290(6) 0.3154(3) 0.036(2) Uani 1 1 d . . . . .
O26 O -0.1067(15) 0.7949(6) 0.2645(3) 0.049(3) Uani 1 1 d . . . . .
O1 O -0.2393(9) 0.0636(4) 0.3901(2) 0.0184(14) Uani 1 1 d . . . . .
O21 O 0.8030(11) 0.8633(4) 0.4003(3) 0.0341(19) Uani 1 1 d . . . . .
O25 O 0.0706(16) 0.8762(6) 0.2866(3) 0.053(3) Uani 1 1 d . . . . .
O10 O -0.3450(11) -0.0591(6) 0.2083(2) 0.036(2) Uani 1 1 d . . . . .
O20 O 0.5153(17) 0.7195(8) 0.2982(3) 0.072(4) Uani 1 1 d . . . . .
N7 N 0.0727(9) 0.5029(5) 0.3524(2) 0.0123(15) Uani 1 1 d . . . . .
H7 H 0.144489 0.525723 0.330579 0.015 Uiso 1 1 calc R . . . .
N4 N 0.4027(9) 0.5502(4) 0.4820(2) 0.0108(15) Uani 1 1 d . . . . .
H4 H 0.368112 0.604608 0.489076 0.013 Uiso 1 1 calc R . . . .
N1 N -0.0458(10) 0.1572(5) 0.3300(2) 0.0148(16) Uani 1 1 d . . . . .
H1 H -0.116263 0.176821 0.307070 0.018 Uiso 1 1 calc R . . . .
N8 N 0.2565(10) 0.7732(5) 0.4232(3) 0.0190(17) Uani 1 1 d . . . . .
N6 N 0.8065(10) 0.8058(5) 0.4239(3) 0.0217(17) Uani 1 1 d . . . . .
N2 N -0.5521(11) -0.0046(6) 0.3835(3) 0.0228(19) Uani 1 1 d . . . . .
N5 N 0.4623(12) 0.6746(6) 0.3238(3) 0.027(2) Uani 1 1 d . . . . .
N9 N -0.0049(14) 0.8151(6) 0.2897(3) 0.031(2) Uani 1 1 d . . . . .
N3 N -0.4304(11) -0.0695(6) 0.2397(3) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.1845(11) 0.2114(5) 0.3678(3) 0.0147(18) Uani 1 1 d . . . . .
C9 C 0.1108(11) 0.1947(6) 0.3254(3) 0.0161(18) Uani 1 1 d . . . . .
H9 H 0.095345 0.245739 0.310669 0.019 Uiso 1 1 calc R . . . .
C20 C 0.3858(11) 0.4136(5) 0.5073(3) 0.0127(18) Uani 1 1 d . . . . .
C19 C 0.4044(10) 0.5001(6) 0.5198(3) 0.0119(17) Uani 1 1 d . . . . .
H19 H 0.311876 0.514914 0.537758 0.014 Uiso 1 1 calc R . . . .
C30 C -0.0366(11) 0.3767(5) 0.3758(3) 0.0098(17) Uani 1 1 d . . . . .
C15 C 0.6860(11) 0.6806(6) 0.4429(3) 0.0162(18) Uani 1 1 d . . . . .
H15 H 0.741514 0.682957 0.468818 0.019 Uiso 1 1 calc R . . . .
C28 C -0.1300(13) 0.4404(6) 0.3088(3) 0.019(2) Uani 1 1 d . . . . .
H28A H -0.204279 0.395558 0.310001 0.022 Uiso 1 1 calc R . . . .
H28B H -0.092550 0.446343 0.279484 0.022 Uiso 1 1 calc R . . . .
C16 C 0.5896(11) 0.6178(6) 0.4344(3) 0.0138(19) Uani 1 1 d . . . . .
C27 C -0.0645(11) 0.5573(5) 0.3610(3) 0.0125(18) Uani 1 1 d . . . . .
H27 H -0.099861 0.547710 0.390497 0.015 Uiso 1 1 calc R . . . .
C29 C 0.0085(11) 0.4271(5) 0.3380(3) 0.0141(18) Uani 1 1 d . . . . .
H29 H 0.093457 0.399238 0.321958 0.017 Uiso 1 1 calc R . . . .
C18 C 0.5574(12) 0.5155(6) 0.5451(3) 0.018(2) Uani 1 1 d . . . . .
H18C H 0.592484 0.467070 0.559442 0.022 Uiso 1 1 calc R . . . .
H18D H 0.538961 0.556410 0.566541 0.022 Uiso 1 1 calc R . . . .
C6 C -0.1834(12) 0.0322(6) 0.3198(3) 0.0165(19) Uani 1 1 d . . . . .
C17 C 0.5661(12) 0.5498(6) 0.4641(3) 0.0146(18) Uani 1 1 d . . . . .
C14 C 0.7030(11) 0.7411(5) 0.4137(3) 0.0148(18) Uani 1 1 d . . . . .
C23 C 0.1246(13) 0.7909(6) 0.3566(3) 0.020(2) Uani 1 1 d . . . . .
H23 H 0.168736 0.842036 0.355374 0.024 Uiso 1 1 calc R . . . .
C8 C 0.2270(13) 0.1436(6) 0.2984(3) 0.023(2) Uani 1 1 d . . . . .
C22 C 0.1549(13) 0.7423(6) 0.3906(3) 0.016(2) Uani 1 1 d . . . . .
C7 C -0.0263(12) 0.0722(6) 0.3248(3) 0.017(2) Uani 1 1 d . . . . .
H7A H 0.026751 0.050917 0.350452 0.021 Uiso 1 1 calc R . . . .
C11 C 0.5090(11) 0.6128(6) 0.3946(3) 0.0138(18) Uani 1 1 d . . . . .
C5 C -0.2317(12) -0.0010(6) 0.2825(3) 0.022(2) Uani 1 1 d . . . . .
H5 H -0.162795 -0.000241 0.258902 0.026 Uiso 1 1 calc R . . . .
C25 C -0.0373(12) 0.6880(6) 0.3257(3) 0.0171(19) Uani 1 1 d . . . . .
H25 H -0.103815 0.670848 0.303464 0.021 Uiso 1 1 calc R . . . .
C26 C -0.0061(12) 0.6400(6) 0.3586(3) 0.0142(18) Uani 1 1 d . . . . .
C4 C -0.3823(13) -0.0362(7) 0.2790(3) 0.023(2) Uani 1 1 d . . . . .
C2 C -0.4376(12) -0.0047(6) 0.3502(3) 0.019(2) Uani 1 1 d . . . . .
C3 C -0.4839(13) -0.0377(6) 0.3125(3) 0.022(2) Uani 1 1 d . . . . .
H3 H -0.585398 -0.061223 0.309870 0.026 Uiso 1 1 calc R . . . .
C21 C 0.0929(11) 0.6643(5) 0.3932(3) 0.0110(18) Uani 1 1 d . . . . .
C12 C 0.5346(12) 0.6747(6) 0.3661(3) 0.018(2) Uani 1 1 d . . . . .
C13 C 0.6304(12) 0.7386(6) 0.3752(3) 0.018(2) Uani 1 1 d . . . . .
H13 H 0.645163 0.779435 0.355380 0.022 Uiso 1 1 calc R . . . .
C1 C -0.2854(12) 0.0311(5) 0.3560(3) 0.0134(17) Uani 1 1 d . . . . .
C24 C 0.0297(14) 0.7639(6) 0.3248(3) 0.022(2) Uani 1 1 d . . . . .
O29 O 0.6918(10) 0.7344(4) 0.0327(2) 0.0224(16) Uani 1 1 d . . . . .
H29A H 0.704568 0.774138 0.037455 0.034 Uiso 1 1 d G . . . .
H29B H 0.757183 0.715000 0.051086 0.034 Uiso 1 1 d G . . . .
O27 O 0.4313(10) 0.3587(5) 0.0153(3) 0.0288(18) Uani 1 1 d . . . . .
H27A H 0.529203 0.361131 0.023806 0.043 Uiso 1 1 d G . . . .
H27B H 0.425641 0.329384 -0.007024 0.043 Uiso 1 1 d G . . . .
O28 O 0.7135(13) 0.2387(6) 0.2690(3) 0.044(2) Uani 1 1 d . . . . .
H28C H 0.662948 0.292837 0.268187 0.066 Uiso 1 1 d G . . . .
H28D H 0.645853 0.226217 0.249475 0.066 Uiso 1 1 d G . . . .
H17 H 0.592(12) 0.499(6) 0.446(3) 0.01(2) Uiso 1 1 d . . . . .
H8 H 0.353(16) 0.152(8) 0.290(4) 0.03(3) Uiso 1 1 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
Sm2 O12 2.305(7) . ?
Sm2 O18 2.421(7) . ?
Sm2 O14 2.378(6) . ?
Sm2 O15 2.410(7) . ?
Sm2 O13 2.343(6) . ?
Sm2 O17 2.454(7) . ?
Sm2 N7 2.616(8) . ?
Sm2 N4 2.614(8) . ?
Sm1 O3 2.339(7) 3_456 ?
Sm1 O2 2.383(6) . ?
Sm1 O5 2.429(7) . ?
Sm1 O16 2.411(7) . ?
Sm1 O6 2.443(7) . ?
Sm1 O4 2.422(7) . ?
Sm1 O1 2.333(7) . ?
Sm1 N1 2.654(8) . ?
S3 C28 1.822(11) . ?
S3 C27 1.824(10) . ?
S2 C18 1.789(11) . ?
S2 C17 1.825(10) . ?
S1 C8 1.819(11) . ?
S1 C7 1.831(11) . ?
O12 C11 1.287(12) . ?
O3 C20 1.252(11) . ?
O2 C10 1.285(11) . ?
O14 C20 1.263(11) . ?
O11 C10 1.251(13) . ?
O15 C30 1.270(11) . ?
O13 C21 1.274(11) . ?
O22 N6 1.227(12) . ?
O7 N2 1.238(12) . ?
O16 C30 1.252(11) . ?
O23 N8 1.232(12) . ?
O9 N3 1.228(13) . ?
O24 N8 1.230(11) . ?
O8 N2 1.228(12) . ?
O19 N5 1.193(13) . ?
O26 N9 1.225(14) . ?
O1 C1 1.281(11) . ?
O21 N6 1.236(12) . ?
O25 N9 1.228(15) . ?
O10 N3 1.245(13) . ?
O20 N5 1.205(14) . ?
N7 C27 1.510(12) . ?
N7 C29 1.477(11) . ?
N4 C19 1.476(11) . ?
N4 C17 1.492(12) . ?
N1 C9 1.475(12) . ?
N1 C7 1.472(13) . ?
N8 C22 1.447(12) . ?
N6 C14 1.446(12) . ?
N2 C2 1.436(12) . ?
N5 C12 1.478(13) . ?
N9 C24 1.448(14) . ?
N3 C4 1.432(13) . ?
C10 C9 1.511(13) . ?
C9 C8 1.569(13) . ?
C20 C19 1.540(13) . ?
C19 C18 1.544(12) . ?
C30 C29 1.528(12) . ?
C15 C16 1.373(13) . ?
C15 C14 1.397(13) . ?
C28 C29 1.510(13) . ?
C16 C17 1.511(13) . ?
C16 C11 1.441(12) . ?
C27 C26 1.499(13) . ?
C6 C7 1.500(14) . ?
C6 C5 1.378(13) . ?
C6 C1 1.439(13) . ?
C14 C13 1.371(14) . ?
C23 C22 1.391(13) . ?
C23 C24 1.371(16) . ?
C22 C21 1.434(13) . ?
C11 C12 1.412(14) . ?
C5 C4 1.409(15) . ?
C25 C26 1.357(14) . ?
C25 C24 1.415(15) . ?
C26 C21 1.445(13) . ?
C4 C3 1.369(16) . ?
C2 C3 1.382(14) . ?
C2 C1 1.434(14) . ?
C12 C13 1.389(15) . ?

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
O12 Sm2 O18 143.0(3) . . ?
O12 Sm2 O14 108.9(3) . . ?
O12 Sm2 O15 140.0(2) . . ?
O12 Sm2 O13 78.5(3) . . ?
O12 Sm2 O17 70.8(3) . . ?
O12 Sm2 N7 81.8(2) . . ?
O12 Sm2 N4 75.4(2) . . ?
O18 Sm2 O17 142.5(3) . . ?
O18 Sm2 N7 115.6(2) . . ?
O18 Sm2 N4 74.8(2) . . ?
O14 Sm2 O18 77.0(3) . . ?
O14 Sm2 O15 89.9(2) . . ?
O14 Sm2 O17 74.7(2) . . ?
O14 Sm2 N7 143.7(2) . . ?
O14 Sm2 N4 64.7(2) . . ?
O15 Sm2 O18 74.4(2) . . ?
O15 Sm2 O17 81.3(3) . . ?
O15 Sm2 N7 63.9(2) . . ?
O15 Sm2 N4 143.7(2) . . ?
O13 Sm2 O18 75.7(3) . . ?
O13 Sm2 O14 140.7(2) . . ?
O13 Sm2 O15 109.1(2) . . ?
O13 Sm2 O17 140.4(2) . . ?
O13 Sm2 N7 74.6(2) . . ?
O13 Sm2 N4 81.1(2) . . ?
O17 Sm2 N7 76.8(2) . . ?
O17 Sm2 N4 113.5(2) . . ?
N4 Sm2 N7 149.5(2) . . ?
O3 Sm1 O2 72.5(2) 3_456 . ?
O3 Sm1 O5 79.3(3) 3_456 . ?
O3 Sm1 O16 132.4(2) 3_456 . ?
O3 Sm1 O6 76.8(3) 3_456 . ?
O3 Sm1 O4 149.9(3) 3_456 . ?
O3 Sm1 N1 120.7(3) 3_456 . ?
O2 Sm1 O5 97.9(3) . . ?
O2 Sm1 O16 75.5(2) . . ?
O2 Sm1 O6 149.3(2) . . ?
O2 Sm1 O4 133.8(2) . . ?
O2 Sm1 N1 64.2(2) . . ?
O5 Sm1 O6 74.5(3) . . ?
O5 Sm1 N1 142.7(2) . . ?
O16 Sm1 O5 71.2(2) . . ?
O16 Sm1 O6 126.9(3) . . ?
O16 Sm1 O4 75.7(3) . . ?
O16 Sm1 N1 72.6(2) . . ?
O6 Sm1 N1 137.3(3) . . ?
O4 Sm1 O5 105.9(3) . . ?
O4 Sm1 O6 76.2(3) . . ?
O4 Sm1 N1 73.2(3) . . ?
O1 Sm1 O3 80.1(2) . 3_456 ?
O1 Sm1 O2 103.4(3) . . ?
O1 Sm1 O5 144.2(2) . . ?
O1 Sm1 O16 142.0(2) . . ?
O1 Sm1 O6 72.4(2) . . ?
O1 Sm1 O4 79.3(3) . . ?
O1 Sm1 N1 73.1(2) . . ?
C28 S3 C27 93.6(4) . . ?
C18 S2 C17 94.2(4) . . ?
C8 S1 C7 90.8(4) . . ?
C11 O12 Sm2 135.7(6) . . ?
C20 O3 Sm1 144.6(7) . 3_556 ?
C10 O2 Sm1 122.7(6) . . ?
C20 O14 Sm2 124.1(6) . . ?
C30 O15 Sm2 123.5(6) . . ?
C21 O13 Sm2 131.8(6) . . ?
C30 O16 Sm1 138.0(6) . . ?
C1 O1 Sm1 129.5(6) . . ?
C27 N7 Sm2 105.4(5) . . ?
C29 N7 Sm2 111.6(5) . . ?
C29 N7 C27 108.4(7) . . ?
C19 N4 Sm2 110.5(5) . . ?
C19 N4 C17 107.5(7) . . ?
C17 N4 Sm2 105.5(5) . . ?
C9 N1 Sm1 110.8(5) . . ?
C7 N1 Sm1 112.5(6) . . ?
C7 N1 C9 108.5(8) . . ?
O23 N8 C22 119.9(8) . . ?
O24 N8 O23 121.3(9) . . ?
O24 N8 C22 118.7(9) . . ?
O22 N6 O21 123.3(9) . . ?
O22 N6 C14 119.4(9) . . ?
O21 N6 C14 117.3(9) . . ?
O7 N2 C2 120.2(9) . . ?
O8 N2 O7 122.1(9) . . ?
O8 N2 C2 117.7(9) . . ?
O19 N5 O20 122.2(11) . . ?
O19 N5 C12 120.2(9) . . ?
O20 N5 C12 117.5(10) . . ?
O26 N9 O25 123.4(10) . . ?
O26 N9 C24 118.5(10) . . ?
O25 N9 C24 118.1(10) . . ?
O9 N3 O10 122.7(10) . . ?
O9 N3 C4 118.6(10) . . ?
O10 N3 C4 118.7(9) . . ?
O2 C10 C9 119.3(8) . . ?
O11 C10 O2 124.2(9) . . ?
O11 C10 C9 116.5(9) . . ?
N1 C9 C10 111.2(7) . . ?
N1 C9 C8 111.9(8) . . ?
C10 C9 C8 109.7(8) . . ?
O3 C20 O14 123.4(9) . . ?
O3 C20 C19 118.2(8) . . ?
O14 C20 C19 118.5(8) . . ?
N4 C19 C20 110.2(7) . . ?
N4 C19 C18 109.6(8) . . ?
C20 C19 C18 112.6(8) . . ?
O15 C30 C29 118.6(8) . . ?
O16 C30 O15 125.1(8) . . ?
O16 C30 C29 116.3(8) . . ?
C16 C15 C14 120.5(9) . . ?
C29 C28 S3 106.6(7) . . ?
C15 C16 C17 123.8(8) . . ?
C15 C16 C11 119.9(9) . . ?
C11 C16 C17 116.3(8) . . ?
N7 C27 S3 108.0(6) . . ?
C26 C27 S3 117.5(7) . . ?
C26 C27 N7 108.6(8) . . ?
N7 C29 C30 109.9(7) . . ?
N7 C29 C28 110.1(7) . . ?
C28 C29 C30 112.2(8) . . ?
C19 C18 S2 106.6(6) . . ?
C5 C6 C7 122.8(9) . . ?
C5 C6 C1 120.6(9) . . ?
C1 C6 C7 116.7(8) . . ?
N4 C17 S2 107.1(6) . . ?
N4 C17 C16 110.9(8) . . ?
C16 C17 S2 114.7(7) . . ?
C15 C14 N6 118.7(8) . . ?
C13 C14 N6 119.5(8) . . ?
C13 C14 C15 121.7(9) . . ?
C24 C23 C22 118.8(9) . . ?
C9 C8 S1 105.3(7) . . ?
C23 C22 N8 116.7(9) . . ?
C23 C22 C21 122.3(9) . . ?
C21 C22 N8 121.0(8) . . ?
N1 C7 S1 105.1(7) . . ?
N1 C7 C6 111.3(8) . . ?
C6 C7 S1 114.9(7) . . ?
O12 C11 C16 119.3(9) . . ?
O12 C11 C12 124.0(9) . . ?
C12 C11 C16 116.7(8) . . ?
C6 C5 C4 120.7(9) . . ?
C26 C25 C24 119.5(9) . . ?
C25 C26 C27 123.1(9) . . ?
C25 C26 C21 121.9(9) . . ?
C21 C26 C27 115.0(8) . . ?
C5 C4 N3 119.6(10) . . ?
C3 C4 N3 119.7(10) . . ?
C3 C4 C5 120.7(9) . . ?
C3 C2 N2 116.9(9) . . ?
C3 C2 C1 122.6(9) . . ?
C1 C2 N2 120.4(9) . . ?
C4 C3 C2 119.5(10) . . ?
O13 C21 C22 124.2(8) . . ?
O13 C21 C26 120.1(8) . . ?
C22 C21 C26 115.7(8) . . ?
C11 C12 N5 121.5(9) . . ?
C13 C12 N5 115.7(9) . . ?
C13 C12 C11 122.9(9) . . ?
C14 C13 C12 118.2(9) . . ?
O1 C1 C6 119.5(9) . . ?
O1 C1 C2 124.5(9) . . ?
C2 C1 C6 115.9(8) . . ?
C23 C24 N9 118.9(10) . . ?
C23 C24 C25 121.8(9) . . ?
C25 C24 N9 119.3(10) . . ?

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
Sm2 O12 C11 C16 45.2(13) . . . . ?
Sm2 O12 C11 C12 -133.3(9) . . . . ?
Sm2 O14 C20 O3 162.3(7) . . . . ?
Sm2 O14 C20 C19 -17.5(12) . . . . ?
Sm2 O15 C30 O16 157.6(7) . . . . ?
Sm2 O15 C30 C29 -19.9(11) . . . . ?
Sm2 O13 C21 C22 -125.9(8) . . . . ?
Sm2 O13 C21 C26 53.1(12) . . . . ?
Sm2 N7 C27 S3 -148.7(4) . . . . ?
Sm2 N7 C27 C26 82.8(7) . . . . ?
Sm2 N7 C29 C30 31.7(8) . . . . ?
Sm2 N7 C29 C28 155.7(6) . . . . ?
Sm2 N4 C19 C20 31.9(8) . . . . ?
Sm2 N4 C19 C18 156.2(6) . . . . ?
Sm2 N4 C17 S2 -154.0(4) . . . . ?
Sm2 N4 C17 C16 80.1(8) . . . . ?
Sm1 O3 C20 O14 -109.7(12) 3_556 . . . ?
Sm1 O3 C20 C19 70.2(14) 3_556 . . . ?
Sm1 O2 C10 O11 150.8(7) . . . . ?
Sm1 O2 C10 C9 -26.8(11) . . . . ?
Sm1 O16 C30 O15 -13.9(16) . . . . ?
Sm1 O16 C30 C29 163.8(7) . . . . ?
Sm1 O1 C1 C6 61.7(11) . . . . ?
Sm1 O1 C1 C2 -115.5(9) . . . . ?
Sm1 N1 C9 C10 25.7(9) . . . . ?
Sm1 N1 C9 C8 148.7(7) . . . . ?
Sm1 N1 C7 S1 -165.7(4) . . . . ?
Sm1 N1 C7 C6 69.3(8) . . . . ?
S3 C28 C29 N7 -32.2(9) . . . . ?
S3 C28 C29 C30 90.5(8) . . . . ?
S3 C27 C26 C25 -17.8(13) . . . . ?
S3 C27 C26 C21 164.8(7) . . . . ?
O12 C11 C12 N5 -3.4(15) . . . . ?
O12 C11 C12 C13 177.7(9) . . . . ?
O3 C20 C19 N4 167.1(8) . . . . ?
O3 C20 C19 C18 44.5(11) . . . . ?
O2 C10 C9 N1 -3.1(12) . . . . ?
O2 C10 C9 C8 -127.4(9) . . . . ?
O14 C20 C19 N4 -13.0(11) . . . . ?
O14 C20 C19 C18 -135.6(9) . . . . ?
O11 C10 C9 N1 179.1(8) . . . . ?
O11 C10 C9 C8 54.8(11) . . . . ?
O15 C30 C29 N7 -10.9(12) . . . . ?
O15 C30 C29 C28 -133.7(9) . . . . ?
O22 N6 C14 C15 11.2(13) . . . . ?
O22 N6 C14 C13 -165.8(9) . . . . ?
O7 N2 C2 C3 158.9(10) . . . . ?
O7 N2 C2 C1 -23.7(15) . . . . ?
O16 C30 C29 N7 171.3(8) . . . . ?
O16 C30 C29 C28 48.5(12) . . . . ?
O23 N8 C22 C23 162.3(9) . . . . ?
O23 N8 C22 C21 -19.3(14) . . . . ?
O9 N3 C4 C5 173.5(11) . . . . ?
O9 N3 C4 C3 -7.5(17) . . . . ?
O24 N8 C22 C23 -20.2(13) . . . . ?
O24 N8 C22 C21 158.2(9) . . . . ?
O8 N2 C2 C3 -22.0(15) . . . . ?
O8 N2 C2 C1 155.5(11) . . . . ?
O19 N5 C12 C11 12.5(16) . . . . ?
O19 N5 C12 C13 -168.5(10) . . . . ?
O26 N9 C24 C23 -169.9(11) . . . . ?
O26 N9 C24 C25 8.9(16) . . . . ?
O21 N6 C14 C15 -170.4(9) . . . . ?
O21 N6 C14 C13 12.6(13) . . . . ?
O25 N9 C24 C23 10.8(17) . . . . ?
O25 N9 C24 C25 -170.4(11) . . . . ?
O10 N3 C4 C5 -7.8(16) . . . . ?
O10 N3 C4 C3 171.2(11) . . . . ?
O20 N5 C12 C11 -164.3(13) . . . . ?
O20 N5 C12 C13 14.7(16) . . . . ?
N7 C27 C26 C25 105.1(11) . . . . ?
N7 C27 C26 C21 -72.2(10) . . . . ?
N4 C19 C18 S2 -27.7(9) . . . . ?
N1 C9 C8 S1 4.6(10) . . . . ?
N8 C22 C21 O13 -0.5(14) . . . . ?
N8 C22 C21 C26 -179.5(9) . . . . ?
N6 C14 C13 C12 178.5(9) . . . . ?
N2 C2 C3 C4 177.0(10) . . . . ?
N2 C2 C1 O1 1.2(15) . . . . ?
N2 C2 C1 C6 -176.2(9) . . . . ?
N5 C12 C13 C14 -178.8(9) . . . . ?
N3 C4 C3 C2 -179.4(10) . . . . ?
C10 C9 C8 S1 128.5(7) . . . . ?
C9 N1 C7 S1 -42.7(8) . . . . ?
C9 N1 C7 C6 -167.7(8) . . . . ?
C20 C19 C18 S2 95.2(8) . . . . ?
C19 N4 C17 S2 -36.0(8) . . . . ?
C19 N4 C17 C16 -161.9(7) . . . . ?
C15 C16 C17 S2 -11.2(13) . . . . ?
C15 C16 C17 N4 110.3(10) . . . . ?
C15 C16 C11 O12 -178.8(9) . . . . ?
C15 C16 C11 C12 -0.2(14) . . . . ?
C15 C14 C13 C12 1.7(14) . . . . ?
C28 S3 C27 N7 9.1(7) . . . . ?
C28 S3 C27 C26 132.4(7) . . . . ?
C16 C15 C14 N6 -179.6(9) . . . . ?
C16 C15 C14 C13 -2.8(14) . . . . ?
C16 C11 C12 N5 178.1(9) . . . . ?
C16 C11 C12 C13 -0.8(14) . . . . ?
C27 S3 C28 C29 12.6(7) . . . . ?
C27 N7 C29 C30 -83.9(9) . . . . ?
C27 N7 C29 C28 40.1(10) . . . . ?
C27 C26 C21 O13 -1.5(13) . . . . ?
C27 C26 C21 C22 177.6(8) . . . . ?
C29 N7 C27 S3 -29.1(8) . . . . ?
C29 N7 C27 C26 -157.6(8) . . . . ?
C18 S2 C17 N4 17.3(7) . . . . ?
C18 S2 C17 C16 140.9(8) . . . . ?
C6 C5 C4 N3 179.3(10) . . . . ?
C6 C5 C4 C3 0.3(17) . . . . ?
C17 S2 C18 C19 5.5(7) . . . . ?
C17 N4 C19 C20 -82.8(8) . . . . ?
C17 N4 C19 C18 41.6(9) . . . . ?
C17 C16 C11 O12 3.5(13) . . . . ?
C17 C16 C11 C12 -177.8(9) . . . . ?
C14 C15 C16 C17 179.4(9) . . . . ?
C14 C15 C16 C11 2.0(14) . . . . ?
C23 C22 C21 O13 177.8(10) . . . . ?
C23 C22 C21 C26 -1.2(14) . . . . ?
C8 S1 C7 N1 39.6(7) . . . . ?
C8 S1 C7 C6 162.3(8) . . . . ?
C22 C23 C24 N9 178.6(10) . . . . ?
C22 C23 C24 C25 -0.1(16) . . . . ?
C7 S1 C8 C9 -24.7(8) . . . . ?
C7 N1 C9 C10 -98.2(9) . . . . ?
C7 N1 C9 C8 24.8(11) . . . . ?
C7 C6 C5 C4 -178.3(10) . . . . ?
C7 C6 C1 O1 0.2(13) . . . . ?
C7 C6 C1 C2 177.7(9) . . . . ?
C11 C16 C17 S2 166.3(7) . . . . ?
C11 C16 C17 N4 -72.2(11) . . . . ?
C11 C12 C13 C14 0.1(15) . . . . ?
C5 C6 C7 S1 -8.8(13) . . . . ?
C5 C6 C7 N1 110.5(11) . . . . ?
C5 C6 C1 O1 -178.7(9) . . . . ?
C5 C6 C1 C2 -1.2(13) . . . . ?
C5 C4 C3 C2 -0.3(17) . . . . ?
C25 C26 C21 O13 -178.8(9) . . . . ?
C25 C26 C21 C22 0.3(14) . . . . ?
C26 C25 C24 N9 -179.6(10) . . . . ?
C26 C25 C24 C23 -0.8(16) . . . . ?
C3 C2 C1 O1 178.5(10) . . . . ?
C3 C2 C1 C6 1.2(14) . . . . ?
C1 C6 C7 S1 172.4(7) . . . . ?
C1 C6 C7 N1 -68.3(11) . . . . ?
C1 C6 C5 C4 0.5(15) . . . . ?
C1 C2 C3 C4 -0.4(17) . . . . ?
C24 C23 C22 N8 179.5(9) . . . . ?
C24 C23 C22 C21 1.2(15) . . . . ?
C24 C25 C26 C27 -176.4(9) . . . . ?
C24 C25 C26 C21 0.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.955(17)
2 0.045(17)

####################################################################### 
# 
# 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_mo_wcl25_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2092897'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H62 N18 O52 S6 Sm4, 6(H2 O)'
_chemical_formula_sum            'C60 H74 N18 O58 S6 Sm4'
_chemical_formula_weight         2769.13
_chemical_absolute_configuration unk
_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'
Sm Sm -0.1638 3.4418 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4336(5)
_cell_length_b                   17.0920(10)
_cell_length_c                   31.8609(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4592.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9327
_reflns_number_total             9403
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.323
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.351
_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)+(0.0406P)²+9.2409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.979(14)
 0.021(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O27(H27A,H27B), O01U(H01A,H01B), O28(H28C,H28D)
3.b Rotating group:
 O18(H18A,H18B), O17(H17A,H17B), O4(H4A,H4B), O6(H6A,H6B), O5(H5A,H5B)
3.c Ternary CH refined with riding coordinates:
 N4(H4), N1(H1), N7(H7), C9(H9), C29(H29), C19(H19), C27(H27), C7(H7A)
3.d Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18C,H18D)
3.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C15(H15), C5(H5), C13(H13), C25(H25)
;
_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
Sm2 Sm 0.77929(4) 0.51082(2) 0.07588(2) 0.01083(9) Uani 1 1 d . . . . .
Sm1 Sm 0.67734(4) 0.69417(2) -0.09688(2) 0.01222(10) Uani 1 1 d . . . . .
S2 S 0.2969(2) 0.45279(13) -0.00823(7) 0.0229(4) Uani 1 1 d . . . . .
S3 S 1.2281(3) 0.47031(13) 0.17361(7) 0.0235(4) Uani 1 1 d . . . . .
S1 S 0.3911(3) 0.56101(13) -0.21975(7) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.5860(7) 0.6372(3) -0.03439(17) 0.0180(12) Uani 1 1 d . . . . .
O18 O 0.9439(7) 0.5033(4) 0.01345(18) 0.0222(13) Uani 1 1 d . . . . .
H18A H 1.000691 0.501071 0.032834 0.033 Uiso 1 1 d GR . . . .
H18B H 1.002532 0.524261 -0.007906 0.033 Uiso 1 1 d GR . . . .
O12 O 0.5837(7) 0.4457(4) 0.11258(17) 0.0186(12) Uani 1 1 d . . . . .
O15 O 0.9939(7) 0.6016(3) 0.08786(16) 0.0185(12) Uani 1 1 d . . . . .
O14 O 0.6569(7) 0.6021(3) 0.02971(16) 0.0170(12) Uani 1 1 d . . . . .
O2 O 0.3942(6) 0.6962(4) -0.09877(17) 0.0180(11) Uani 1 1 d . . . . .
O17 O 0.6410(7) 0.6038(4) 0.12135(18) 0.0212(13) Uani 1 1 d . . . . .
H17A H 0.622306 0.582566 0.146632 0.032 Uiso 1 1 d GR . . . .
H17B H 0.575545 0.646676 0.132112 0.032 Uiso 1 1 d GR . . . .
O11 O 0.1818(7) 0.7426(4) -0.1324(2) 0.0232(13) Uani 1 1 d . . . . .
O9 O 1.0552(9) 0.3936(5) -0.2617(2) 0.0425(19) Uani 1 1 d . . . . .
O13 O 0.8787(7) 0.3828(3) 0.07659(18) 0.0171(11) Uani 1 1 d . . . . .
O25 O 0.6562(8) 0.1715(4) 0.0855(2) 0.0288(14) Uani 1 1 d . . . . .
O4 O 0.8815(7) 0.7094(4) -0.14965(19) 0.0243(13) Uani 1 1 d . . . . .
H4A H 0.962319 0.675386 -0.145514 0.036 Uiso 1 1 d GR . . . .
H4B H 0.864579 0.673845 -0.174504 0.036 Uiso 1 1 d GR . . . .
O26 O 0.7434(8) 0.2575(4) 0.04178(19) 0.0271(14) Uani 1 1 d . . . . .
O1 O 0.7392(7) 0.5636(3) -0.11008(16) 0.0173(11) Uani 1 1 d . . . . .
O6 O 0.9211(7) 0.6643(4) -0.0587(2) 0.0244(13) Uani 1 1 d . . . . .
H6A H 0.967360 0.716264 -0.063465 0.037 Uiso 1 1 d GR . . . .
H6B H 0.975378 0.626779 -0.071656 0.037 Uiso 1 1 d GR . . . .
O7 O 1.0094(9) 0.5018(4) -0.0797(2) 0.0357(16) Uani 1 1 d . . . . .
O22 O 0.1067(7) 0.1992(4) 0.04573(19) 0.0258(13) Uani 1 1 d . . . . .
O16 O 1.1120(7) 0.6849(3) 0.13219(17) 0.0173(11) Uani 1 1 d . . . . .
O8 O 1.1932(8) 0.4899(5) -0.1262(2) 0.0416(19) Uani 1 1 d . . . . .
O10 O 0.8442(9) 0.4405(5) -0.2914(2) 0.0353(17) Uani 1 1 d . . . . .
O24 O 0.9290(12) 0.1239(5) 0.2133(2) 0.050(2) Uani 1 1 d . . . . .
O19 O 0.6420(9) 0.3714(5) 0.1847(2) 0.0363(17) Uani 1 1 d . . . . .
O23 O 1.1074(11) 0.2050(5) 0.2357(2) 0.046(2) Uani 1 1 d . . . . .
O21 O 0.1974(9) 0.1365(4) 0.0998(2) 0.0346(16) Uani 1 1 d . . . . .
O20 O 0.4848(14) 0.2809(6) 0.2021(3) 0.069(3) Uani 1 1 d . . . . .
N4 N 0.5980(7) 0.4496(4) 0.0177(2) 0.0106(12) Uani 1 1 d . . . . .
H4 H 0.632750 0.395250 0.010545 0.013 Uiso 1 1 calc R . . . .
O5 O 0.7156(8) 0.8021(4) -0.04832(17) 0.0264(13) Uani 1 1 d . . . . .
H5A H 0.729132 0.784372 -0.022427 0.040 Uiso 1 1 d GR . . . .
H5B H 0.631652 0.833462 -0.048587 0.040 Uiso 1 1 d GR . . . .
N1 N 0.5470(8) 0.6568(4) -0.1700(2) 0.0151(13) Uani 1 1 d . . . . .
H1 H 0.617957 0.675962 -0.192911 0.018 Uiso 1 1 calc R . . . .
N7 N 0.9286(7) 0.4969(4) 0.14738(19) 0.0129(12) Uani 1 1 d . . . . .
H7 H 0.856628 0.474002 0.169096 0.015 Uiso 1 1 calc R . . . .
N2 N 1.0520(9) 0.4955(5) -0.1164(2) 0.0224(15) Uani 1 1 d . . . . .
N8 N 0.7435(8) 0.2271(4) 0.0768(2) 0.0209(14) Uani 1 1 d . . . . .
N5 N 0.5387(9) 0.3259(5) 0.1762(2) 0.0266(18) Uani 1 1 d . . . . .
N3 N 0.9300(9) 0.4298(5) -0.2601(2) 0.0267(17) Uani 1 1 d . . . . .
N6 N 0.1932(8) 0.1941(4) 0.0762(2) 0.0228(14) Uani 1 1 d . . . . .
N9 N 1.0055(11) 0.1854(5) 0.2106(2) 0.0292(18) Uani 1 1 d . . . . .
C9 C 0.3904(9) 0.6950(5) -0.1747(2) 0.0160(15) Uani 1 1 d . . . . .
H9 H 0.406486 0.746010 -0.189401 0.019 Uiso 1 1 calc R . . . .
C10 C 0.3162(9) 0.7117(4) -0.1322(2) 0.0152(15) Uani 1 1 d . . . . .
C28 C 1.1316(11) 0.5595(5) 0.1911(3) 0.0204(17) Uani 1 1 d . . . . .
H28A H 1.094355 0.553667 0.220426 0.024 Uiso 1 1 calc R . . . .
H28B H 1.206298 0.604073 0.189813 0.024 Uiso 1 1 calc R . . . .
C17 C 0.4361(9) 0.4499(5) 0.0357(2) 0.0146(15) Uani 1 1 d . . . . .
C4 C 0.8832(11) 0.4639(5) -0.2208(3) 0.0232(18) Uani 1 1 d . . . . .
C29 C 0.9923(9) 0.5733(4) 0.1620(2) 0.0145(15) Uani 1 1 d . . . . .
H29 H 0.907216 0.601125 0.177947 0.017 Uiso 1 1 calc R . . . .
C3 C 0.9846(10) 0.4625(5) -0.1875(3) 0.0213(18) Uani 1 1 d . . . . .
H3 H 1.086564 0.439344 -0.190162 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4444(9) 0.4852(5) -0.0453(2) 0.0178(16) Uani 1 1 d . . . . .
H18C H 0.463241 0.444471 -0.066846 0.021 Uiso 1 1 calc R . . . .
H18D H 0.409109 0.533663 -0.059516 0.021 Uiso 1 1 calc R . . . .
C6 C 0.6836(10) 0.5317(4) -0.1803(2) 0.0169(16) Uani 1 1 d . . . . .
C19 C 0.5962(8) 0.5004(5) -0.0199(2) 0.0135(14) Uani 1 1 d . . . . .
H19 H 0.688974 0.485855 -0.037850 0.016 Uiso 1 1 calc R . . . .
C27 C 1.0649(9) 0.4426(4) 0.1390(2) 0.0138(15) Uani 1 1 d . . . . .
H27 H 1.100587 0.452057 0.109488 0.017 Uiso 1 1 calc R . . . .
C16 C 0.4118(9) 0.3821(5) 0.0655(2) 0.0142(15) Uani 1 1 d . . . . .
C23 C 0.8758(11) 0.2095(5) 0.1434(3) 0.0215(18) Uani 1 1 d . . . . .
H23 H 0.830350 0.158659 0.144626 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3147(9) 0.3195(5) 0.0569(2) 0.0164(15) Uani 1 1 d . . . . .
H15 H 0.259463 0.317220 0.030964 0.020 Uiso 1 1 calc R . . . .
C22 C 0.8469(10) 0.2579(5) 0.1093(2) 0.0165(16) Uani 1 1 d . . . . .
C30 C 1.0379(9) 0.6230(4) 0.1242(2) 0.0121(14) Uani 1 1 d . . . . .
C20 C 0.6146(9) 0.5864(5) -0.0072(2) 0.0137(15) Uani 1 1 d . . . . .
C14 C 0.2967(9) 0.2591(4) 0.0863(2) 0.0153(15) Uani 1 1 d . . . . .
C7 C 0.5256(10) 0.5718(5) -0.1751(3) 0.0177(16) Uani 1 1 d . . . . .
H7A H 0.472447 0.550632 -0.149428 0.021 Uiso 1 1 calc R . . . .
C5 C 0.7314(10) 0.4990(5) -0.2175(2) 0.0217(17) Uani 1 1 d . . . . .
H5 H 0.662539 0.499802 -0.241099 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4926(9) 0.3874(5) 0.1052(2) 0.0154(15) Uani 1 1 d . . . . .
C13 C 0.3707(10) 0.2615(5) 0.1245(3) 0.0195(17) Uani 1 1 d . . . . .
H13 H 0.357088 0.220273 0.144231 0.023 Uiso 1 1 calc R . . . .
C25 C 1.0381(10) 0.3119(5) 0.1743(2) 0.0175(16) Uani 1 1 d . . . . .
H25 H 1.104519 0.329110 0.196565 0.021 Uiso 1 1 calc R . . . .
C26 C 1.0069(10) 0.3598(5) 0.1414(2) 0.0148(15) Uani 1 1 d . . . . .
C2 C 0.9370(9) 0.4952(5) -0.1497(2) 0.0176(16) Uani 1 1 d . . . . .
C12 C 0.4666(10) 0.3257(5) 0.1340(2) 0.0178(16) Uani 1 1 d . . . . .
C8 C 0.2755(11) 0.6440(5) -0.2019(3) 0.0216(17) Uani 1 1 d . . . . .
C21 C 0.9085(9) 0.3358(4) 0.1066(2) 0.0134(15) Uani 1 1 d . . . . .
C1 C 0.7843(10) 0.5307(4) -0.1440(2) 0.0142(14) Uani 1 1 d . . . . .
C24 C 0.9712(11) 0.2362(5) 0.1752(3) 0.0212(18) Uani 1 1 d . . . . .
O27 O 0.6930(8) 0.7659(3) 0.03272(18) 0.0217(13) Uani 1 1 d . . . . .
H27A H 0.663150 0.718802 0.039412 0.033 Uiso 1 1 d G . . . .
H27B H 0.756673 0.783894 0.051907 0.033 Uiso 1 1 d G . . . .
O01U O 0.7133(10) 0.2617(5) 0.2691(2) 0.0418(18) Uani 1 1 d . . . . .
H01A H 0.656978 0.282470 0.249164 0.063 Uiso 1 1 d G . . . .
H01B H 0.686122 0.212936 0.272312 0.063 Uiso 1 1 d G . . . .
O28 O 0.4310(8) 0.1410(4) 0.0152(2) 0.0275(14) Uani 1 1 d . . . . .
H28C H 0.524288 0.142332 0.024472 0.041 Uiso 1 1 d G . . . .
H28D H 0.431972 0.170747 -0.007040 0.041 Uiso 1 1 d G . . . .
H8A H 0.158(17) 0.655(8) -0.217(4) 0.06(4) Uiso 1 1 d . . . . .
H8B H 0.168(13) 0.629(6) -0.188(3) 0.02(2) Uiso 1 1 d . . . . .
H17 H 0.413(10) 0.497(5) 0.054(3) 0.01(2) Uiso 1 1 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
Sm2 O18 2.429(6) . ?
Sm2 H18A 2.3227 . ?
Sm2 O12 2.308(6) . ?
Sm2 O15 2.414(6) . ?
Sm2 O14 2.380(5) . ?
Sm2 O17 2.446(6) . ?
Sm2 O13 2.342(5) . ?
Sm2 N4 2.620(6) . ?
Sm2 N7 2.614(6) . ?
Sm1 O3 2.346(5) . ?
Sm1 O2 2.389(5) . ?
Sm1 O4 2.421(6) . ?
Sm1 O1 2.330(6) . ?
Sm1 O6 2.443(6) . ?
Sm1 O16 2.417(5) 3_465 ?
Sm1 O5 2.430(6) . ?
Sm1 N1 2.653(7) . ?
S2 C17 1.828(8) . ?
S2 C18 1.803(8) . ?
S3 C28 1.816(9) . ?
S3 C27 1.827(8) . ?
S1 C7 1.829(9) . ?
S1 C8 1.813(9) . ?
O3 C20 1.250(10) . ?
O18 H18A 0.7822 . ?
O18 H18B 0.9139 . ?
O12 C11 1.281(10) . ?
O15 C30 1.269(9) . ?
O14 C20 1.259(10) . ?
O2 C10 1.278(9) . ?
O17 H17A 0.8975 . ?
O17 H17B 0.9796 . ?
O11 C10 1.251(10) . ?
O9 N3 1.225(11) . ?
O13 C21 1.276(9) . ?
O25 N8 1.234(9) . ?
O4 H4A 0.9057 . ?
O4 H4B 1.0083 . ?
O26 N8 1.231(10) . ?
O1 C1 1.275(9) . ?
O6 H6A 0.9813 . ?
O6 H6B 0.8907 . ?
O7 N2 1.227(9) . ?
O22 N6 1.217(10) . ?
O16 C30 1.256(9) . ?
O8 N2 1.235(10) . ?
O10 N3 1.245(10) . ?
O24 N9 1.236(12) . ?
O19 N5 1.199(11) . ?
O23 N9 1.221(11) . ?
O21 N6 1.240(10) . ?
O20 N5 1.216(11) . ?
N4 H4 1.0000 . ?
N4 C17 1.482(10) . ?
N4 C19 1.481(9) . ?
O5 H5A 0.8864 . ?
O5 H5B 0.8876 . ?
N1 H1 1.0000 . ?
N1 C9 1.481(10) . ?
N1 C7 1.473(10) . ?
N7 H7 1.0000 . ?
N7 C29 1.486(9) . ?
N7 C27 1.501(10) . ?
N2 C2 1.438(10) . ?
N8 C22 1.452(10) . ?
N5 C12 1.474(11) . ?
N3 C4 1.437(11) . ?
N6 C14 1.448(10) . ?
N9 C24 1.451(11) . ?
C9 H9 1.0000 . ?
C9 C10 1.518(11) . ?
C9 C8 1.565(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(11) . ?
C17 C16 1.512(10) . ?
C17 H17 1.01(9) . ?
C4 C3 1.363(13) . ?
C4 C5 1.418(12) . ?
C29 H29 1.0000 . ?
C29 C30 1.522(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(12) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.537(10) . ?
C6 C7 1.508(11) . ?
C6 C5 1.371(11) . ?
C6 C1 1.436(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.532(11) . ?
C27 H27 1.0000 . ?
C27 C26 1.500(11) . ?
C16 C15 1.374(11) . ?
C16 C11 1.438(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(11) . ?
C23 C24 1.374(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.402(11) . ?
C22 C21 1.432(11) . ?
C14 C13 1.370(12) . ?
C7 H7A 1.0000 . ?
C5 H5 0.9500 . ?
C11 C12 1.416(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.397(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.356(12) . ?
C25 C24 1.412(12) . ?
C26 C21 1.443(11) . ?
C2 C1 1.435(11) . ?
C8 H8A 1.12(15) . ?
C8 H8B 1.04(11) . ?
O27 H27A 0.8699 . ?
O27 H27B 0.8699 . ?
O01U H01A 0.8688 . ?
O01U H01B 0.8706 . ?
O28 H28C 0.8411 . ?
O28 H28D 0.8712 . ?

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
O18 Sm2 H18A 18.8 . . ?
O18 Sm2 O17 142.3(2) . . ?
O18 Sm2 N4 74.55(19) . . ?
O18 Sm2 N7 115.69(19) . . ?
O12 Sm2 O18 143.0(2) . . ?
O12 Sm2 H18A 147.1 . . ?
O12 Sm2 O15 139.95(19) . . ?
O12 Sm2 O14 108.6(2) . . ?
O12 Sm2 O17 70.9(2) . . ?
O12 Sm2 O13 78.5(2) . . ?
O12 Sm2 N4 75.4(2) . . ?
O12 Sm2 N7 81.9(2) . . ?
O15 Sm2 O18 74.62(19) . . ?
O15 Sm2 H18A 62.4 . . ?
O15 Sm2 O17 81.1(2) . . ?
O15 Sm2 N4 143.71(18) . . ?
O15 Sm2 N7 63.87(19) . . ?
O14 Sm2 O18 77.1(2) . . ?
O14 Sm2 H18A 91.8 . . ?
O14 Sm2 O15 90.1(2) . . ?
O14 Sm2 O17 74.54(18) . . ?
O14 Sm2 N4 64.66(19) . . ?
O14 Sm2 N7 143.84(19) . . ?
O17 Sm2 H18A 141.2 . . ?
O17 Sm2 N4 113.6(2) . . ?
O17 Sm2 N7 76.85(19) . . ?
O13 Sm2 O18 75.8(2) . . ?
O13 Sm2 H18A 69.6 . . ?
O13 Sm2 O15 109.3(2) . . ?
O13 Sm2 O14 140.67(19) . . ?
O13 Sm2 O17 140.5(2) . . ?
O13 Sm2 N4 80.94(19) . . ?
O13 Sm2 N7 74.58(19) . . ?
N4 Sm2 H18A 91.3 . . ?
N7 Sm2 H18A 96.9 . . ?
N7 Sm2 N4 149.42(19) . . ?
O3 Sm1 O2 72.5(2) . . ?
O3 Sm1 O4 150.2(2) . . ?
O3 Sm1 O6 76.5(2) . . ?
O3 Sm1 O16 132.4(2) . 3_465 ?
O3 Sm1 O5 79.5(2) . . ?
O3 Sm1 N1 120.6(2) . . ?
O2 Sm1 O4 133.77(19) . . ?
O2 Sm1 O6 149.0(2) . . ?
O2 Sm1 O16 75.4(2) . 3_465 ?
O2 Sm1 O5 97.9(2) . . ?
O2 Sm1 N1 64.4(2) . . ?
O4 Sm1 O6 76.7(2) . . ?
O4 Sm1 O5 105.4(2) . . ?
O4 Sm1 N1 73.2(2) . . ?
O1 Sm1 O3 80.18(19) . . ?
O1 Sm1 O2 103.5(2) . . ?
O1 Sm1 O4 79.5(2) . . ?
O1 Sm1 O6 72.7(2) . . ?
O1 Sm1 O16 141.82(18) . 3_465 ?
O1 Sm1 O5 144.4(2) . . ?
O1 Sm1 N1 72.76(19) . . ?
O6 Sm1 N1 137.4(2) . . ?
O16 Sm1 O4 75.3(2) 3_465 . ?
O16 Sm1 O6 127.0(2) 3_465 . ?
O16 Sm1 O5 71.17(19) 3_465 . ?
O16 Sm1 N1 72.7(2) 3_465 . ?
O5 Sm1 O6 74.3(2) . . ?
O5 Sm1 N1 142.8(2) . . ?
C18 S2 C17 93.9(3) . . ?
C28 S3 C27 93.7(4) . . ?
C8 S1 C7 90.6(4) . . ?
C20 O3 Sm1 144.3(5) . . ?
Sm2 O18 H18A 72.9 . . ?
Sm2 O18 H18B 153.9 . . ?
H18A O18 H18B 106.0 . . ?
C11 O12 Sm2 135.3(5) . . ?
C30 O15 Sm2 123.2(5) . . ?
C20 O14 Sm2 124.1(5) . . ?
C10 O2 Sm1 122.5(5) . . ?
Sm2 O17 H17A 110.6 . . ?
Sm2 O17 H17B 164.2 . . ?
H17A O17 H17B 83.6 . . ?
C21 O13 Sm2 131.8(5) . . ?
Sm1 O4 H4A 111.4 . . ?
Sm1 O4 H4B 112.3 . . ?
H4A O4 H4B 80.4 . . ?
C1 O1 Sm1 129.9(5) . . ?
Sm1 O6 H6A 93.9 . . ?
Sm1 O6 H6B 110.5 . . ?
H6A O6 H6B 112.0 . . ?
C30 O16 Sm1 137.8(5) . 3_565 ?
Sm2 N4 H4 111.2 . . ?
C17 N4 Sm2 105.2(4) . . ?
C17 N4 H4 111.2 . . ?
C19 N4 Sm2 110.2(4) . . ?
C19 N4 H4 111.2 . . ?
C19 N4 C17 107.6(6) . . ?
Sm1 O5 H5A 110.5 . . ?
Sm1 O5 H5B 110.2 . . ?
H5A O5 H5B 108.6 . . ?
Sm1 N1 H1 108.4 . . ?
C9 N1 Sm1 110.6(4) . . ?
C9 N1 H1 108.4 . . ?
C7 N1 Sm1 112.7(5) . . ?
C7 N1 H1 108.4 . . ?
C7 N1 C9 108.3(6) . . ?
Sm2 N7 H7 110.3 . . ?
C29 N7 Sm2 111.5(4) . . ?
C29 N7 H7 110.3 . . ?
C29 N7 C27 108.8(6) . . ?
C27 N7 Sm2 105.7(4) . . ?
C27 N7 H7 110.3 . . ?
O7 N2 O8 122.1(7) . . ?
O7 N2 C2 120.4(7) . . ?
O8 N2 C2 117.5(7) . . ?
O25 N8 C22 118.5(7) . . ?
O26 N8 O25 121.9(7) . . ?
O26 N8 C22 119.6(7) . . ?
O19 N5 O20 121.9(8) . . ?
O19 N5 C12 120.5(7) . . ?
O20 N5 C12 117.5(8) . . ?
O9 N3 O10 123.0(8) . . ?
O9 N3 C4 118.5(8) . . ?
O10 N3 C4 118.5(8) . . ?
O22 N6 O21 123.9(7) . . ?
O22 N6 C14 118.9(7) . . ?
O21 N6 C14 117.2(7) . . ?
O24 N9 C24 117.4(8) . . ?
O23 N9 O24 123.6(8) . . ?
O23 N9 C24 119.0(8) . . ?
N1 C9 H9 108.1 . . ?
N1 C9 C10 111.1(6) . . ?
N1 C9 C8 111.3(7) . . ?
C10 C9 H9 108.1 . . ?
C10 C9 C8 110.1(7) . . ?
C8 C9 H9 108.1 . . ?
O2 C10 C9 119.5(7) . . ?
O11 C10 O2 123.9(7) . . ?
O11 C10 C9 116.6(7) . . ?
S3 C28 H28A 110.4 . . ?
S3 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 S3 106.9(5) . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
S2 C17 H17 107(5) . . ?
N4 C17 S2 107.2(5) . . ?
N4 C17 C16 111.4(6) . . ?
N4 C17 H17 114(5) . . ?
C16 C17 S2 114.5(6) . . ?
C16 C17 H17 103(5) . . ?
C3 C4 N3 119.9(8) . . ?
C3 C4 C5 121.1(8) . . ?
C5 C4 N3 119.0(8) . . ?
N7 C29 C28 109.6(6) . . ?
N7 C29 H29 108.6 . . ?
N7 C29 C30 109.5(6) . . ?
C28 C29 H29 108.6 . . ?
C28 C29 C30 112.1(7) . . ?
C30 C29 H29 108.6 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.1(8) . . ?
C2 C3 H3 120.4 . . ?
S2 C18 H18C 110.5 . . ?
S2 C18 H18D 110.5 . . ?
H18C C18 H18D 108.6 . . ?
C19 C18 S2 106.4(5) . . ?
C19 C18 H18C 110.5 . . ?
C19 C18 H18D 110.5 . . ?
C5 C6 C7 122.7(7) . . ?
C5 C6 C1 121.3(7) . . ?
C1 C6 C7 116.1(7) . . ?
N4 C19 C18 109.6(6) . . ?
N4 C19 H19 108.0 . . ?
N4 C19 C20 110.3(6) . . ?
C18 C19 H19 108.0 . . ?
C20 C19 C18 112.7(6) . . ?
C20 C19 H19 108.0 . . ?
S3 C27 H27 107.4 . . ?
N7 C27 S3 108.0(5) . . ?
N7 C27 H27 107.4 . . ?
C26 C27 S3 117.3(6) . . ?
C26 C27 N7 108.9(6) . . ?
C26 C27 H27 107.4 . . ?
C15 C16 C17 123.5(7) . . ?
C15 C16 C11 120.5(7) . . ?
C11 C16 C17 116.0(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.9(8) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C23 C22 N8 116.6(7) . . ?
C23 C22 C21 122.6(7) . . ?
C21 C22 N8 120.8(7) . . ?
O15 C30 C29 119.1(6) . . ?
O16 C30 O15 125.0(7) . . ?
O16 C30 C29 115.8(7) . . ?
O3 C20 O14 123.6(7) . . ?
O3 C20 C19 117.7(7) . . ?
O14 C20 C19 118.7(7) . . ?
C15 C14 N6 118.8(7) . . ?
C13 C14 N6 119.7(7) . . ?
C13 C14 C15 121.5(7) . . ?
S1 C7 H7A 108.7 . . ?
N1 C7 S1 105.2(6) . . ?
N1 C7 C6 110.7(7) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 S1 114.6(6) . . ?
C6 C7 H7A 108.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 119.9 . . ?
O12 C11 C16 119.7(7) . . ?
O12 C11 C12 123.6(7) . . ?
C12 C11 C16 116.7(7) . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.7(8) . . ?
C12 C13 H13 120.7 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(8) . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 123.1(7) . . ?
C25 C26 C21 122.2(7) . . ?
C21 C26 C27 114.6(7) . . ?
C3 C2 N2 116.6(7) . . ?
C3 C2 C1 122.8(7) . . ?
C1 C2 N2 120.6(7) . . ?
C11 C12 N5 121.8(7) . . ?
C13 C12 N5 115.9(7) . . ?
C13 C12 C11 122.3(7) . . ?
S1 C8 H8A 118(7) . . ?
S1 C8 H8B 115(6) . . ?
C9 C8 S1 106.1(6) . . ?
C9 C8 H8A 134(7) . . ?
C9 C8 H8B 116(6) . . ?
H8A C8 H8B 57(8) . . ?
O13 C21 C22 124.0(7) . . ?
O13 C21 C26 120.7(7) . . ?
C22 C21 C26 115.3(7) . . ?
O1 C1 C6 120.0(7) . . ?
O1 C1 C2 124.3(7) . . ?
C2 C1 C6 115.6(7) . . ?
C23 C24 N9 119.4(8) . . ?
C23 C24 C25 121.6(8) . . ?
C25 C24 N9 119.0(8) . . ?
H27A O27 H27B 109.5 . . ?
H01A O01U H01B 109.5 . . ?
H28C O28 H28D 105.2 . . ?

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
Sm2 O12 C11 C16 -45.6(11) . . . . ?
Sm2 O12 C11 C12 133.8(7) . . . . ?
Sm2 O15 C30 O16 -157.4(6) . . . . ?
Sm2 O15 C30 C29 19.3(9) . . . . ?
Sm2 O14 C20 O3 -162.4(6) . . . . ?
Sm2 O14 C20 C19 17.9(9) . . . . ?
Sm2 O13 C21 C22 126.3(7) . . . . ?
Sm2 O13 C21 C26 -52.2(10) . . . . ?
Sm2 N4 C17 S2 153.9(3) . . . . ?
Sm2 N4 C17 C16 -80.1(6) . . . . ?
Sm2 N4 C19 C18 -156.4(5) . . . . ?
Sm2 N4 C19 C20 -31.7(6) . . . . ?
Sm2 N7 C29 C28 -155.6(5) . . . . ?
Sm2 N7 C29 C30 -32.4(7) . . . . ?
Sm2 N7 C27 S3 148.7(3) . . . . ?
Sm2 N7 C27 C26 -82.8(6) . . . . ?
Sm1 O3 C20 O14 109.5(10) . . . . ?
Sm1 O3 C20 C19 -70.7(11) . . . . ?
Sm1 O2 C10 O11 -151.0(6) . . . . ?
Sm1 O2 C10 C9 26.6(9) . . . . ?
Sm1 O1 C1 C6 -61.3(9) . . . . ?
Sm1 O1 C1 C2 115.0(7) . . . . ?
Sm1 O16 C30 O15 13.3(13) 3_565 . . . ?
Sm1 O16 C30 C29 -163.5(5) 3_565 . . . ?
Sm1 N1 C9 C10 -26.1(7) . . . . ?
Sm1 N1 C9 C8 -149.1(5) . . . . ?
Sm1 N1 C7 S1 165.8(3) . . . . ?
Sm1 N1 C7 C6 -69.9(7) . . . . ?
S2 C17 C16 C15 11.7(10) . . . . ?
S2 C17 C16 C11 -166.0(6) . . . . ?
S2 C18 C19 N4 27.9(7) . . . . ?
S2 C18 C19 C20 -95.4(7) . . . . ?
S3 C28 C29 N7 31.6(8) . . . . ?
S3 C28 C29 C30 -90.2(7) . . . . ?
S3 C27 C26 C25 18.0(11) . . . . ?
S3 C27 C26 C21 -164.7(6) . . . . ?
O12 C11 C12 N5 2.6(13) . . . . ?
O12 C11 C12 C13 -177.8(8) . . . . ?
O9 N3 C4 C3 6.6(14) . . . . ?
O9 N3 C4 C5 -173.6(9) . . . . ?
O25 N8 C22 C23 18.8(11) . . . . ?
O25 N8 C22 C21 -158.4(7) . . . . ?
O26 N8 C22 C23 -162.3(8) . . . . ?
O26 N8 C22 C21 20.5(11) . . . . ?
O7 N2 C2 C3 -159.0(8) . . . . ?
O7 N2 C2 C1 23.9(12) . . . . ?
O22 N6 C14 C15 -11.0(10) . . . . ?
O22 N6 C14 C13 167.0(7) . . . . ?
O8 N2 C2 C3 21.4(12) . . . . ?
O8 N2 C2 C1 -155.6(8) . . . . ?
O10 N3 C4 C3 -171.0(9) . . . . ?
O10 N3 C4 C5 8.8(13) . . . . ?
O24 N9 C24 C23 -10.0(13) . . . . ?
O24 N9 C24 C25 170.5(9) . . . . ?
O19 N5 C12 C11 -12.5(13) . . . . ?
O19 N5 C12 C13 167.9(9) . . . . ?
O23 N9 C24 C23 169.8(9) . . . . ?
O23 N9 C24 C25 -9.7(13) . . . . ?
O21 N6 C14 C15 169.8(7) . . . . ?
O21 N6 C14 C13 -12.2(11) . . . . ?
O20 N5 C12 C11 164.4(10) . . . . ?
O20 N5 C12 C13 -15.2(13) . . . . ?
N4 C17 C16 C15 -110.2(8) . . . . ?
N4 C17 C16 C11 72.1(9) . . . . ?
N4 C19 C20 O3 -167.0(6) . . . . ?
N4 C19 C20 O14 12.8(9) . . . . ?
N1 C9 C10 O2 3.5(10) . . . . ?
N1 C9 C10 O11 -178.7(7) . . . . ?
N1 C9 C8 S1 -4.2(8) . . . . ?
N7 C29 C30 O15 11.7(10) . . . . ?
N7 C29 C30 O16 -171.3(6) . . . . ?
N7 C27 C26 C25 -105.1(9) . . . . ?
N7 C27 C26 C21 72.2(8) . . . . ?
N2 C2 C1 O1 -0.7(12) . . . . ?
N2 C2 C1 C6 175.8(7) . . . . ?
N8 C22 C21 O13 0.1(12) . . . . ?
N8 C22 C21 C26 178.7(7) . . . . ?
N3 C4 C3 C2 -179.5(8) . . . . ?
N3 C4 C5 C6 179.7(8) . . . . ?
N6 C14 C13 C12 -178.3(7) . . . . ?
C9 N1 C7 S1 43.0(7) . . . . ?
C9 N1 C7 C6 167.3(6) . . . . ?
C10 C9 C8 S1 -127.9(6) . . . . ?
C28 S3 C27 N7 -9.1(6) . . . . ?
C28 S3 C27 C26 -132.6(6) . . . . ?
C28 C29 C30 O15 133.5(7) . . . . ?
C28 C29 C30 O16 -49.5(9) . . . . ?
C17 S2 C18 C19 -5.6(6) . . . . ?
C17 N4 C19 C18 -42.2(8) . . . . ?
C17 N4 C19 C20 82.5(7) . . . . ?
C17 C16 C15 C14 -179.4(7) . . . . ?
C17 C16 C11 O12 -2.8(11) . . . . ?
C17 C16 C11 C12 177.8(7) . . . . ?
C4 C3 C2 N2 -176.9(8) . . . . ?
C4 C3 C2 C1 0.1(13) . . . . ?
C29 N7 C27 S3 28.9(7) . . . . ?
C29 N7 C27 C26 157.4(6) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C3 C2 C1 O1 -177.5(8) . . . . ?
C3 C2 C1 C6 -1.1(11) . . . . ?
C18 S2 C17 N4 -17.6(6) . . . . ?
C18 S2 C17 C16 -141.7(6) . . . . ?
C18 C19 C20 O3 -44.1(9) . . . . ?
C18 C19 C20 O14 135.7(7) . . . . ?
C19 N4 C17 S2 36.5(7) . . . . ?
C19 N4 C17 C16 162.5(6) . . . . ?
C27 S3 C28 C29 -12.4(6) . . . . ?
C27 N7 C29 C28 -39.5(8) . . . . ?
C27 N7 C29 C30 83.8(7) . . . . ?
C27 C26 C21 O13 1.1(11) . . . . ?
C27 C26 C21 C22 -177.6(7) . . . . ?
C16 C15 C14 N6 179.9(7) . . . . ?
C16 C15 C14 C13 2.0(12) . . . . ?
C16 C11 C12 N5 -178.0(7) . . . . ?
C16 C11 C12 C13 1.6(12) . . . . ?
C23 C22 C21 O13 -176.9(8) . . . . ?
C23 C22 C21 C26 1.7(11) . . . . ?
C15 C16 C11 O12 179.5(7) . . . . ?
C15 C16 C11 C12 0.0(11) . . . . ?
C15 C14 C13 C12 -0.4(12) . . . . ?
C22 C23 C24 N9 -178.5(8) . . . . ?
C22 C23 C24 C25 0.9(13) . . . . ?
C14 C13 C12 N5 178.2(7) . . . . ?
C14 C13 C12 C11 -1.5(12) . . . . ?
C7 S1 C8 C9 24.6(6) . . . . ?
C7 N1 C9 C10 97.9(8) . . . . ?
C7 N1 C9 C8 -25.2(9) . . . . ?
C7 C6 C5 C4 178.2(8) . . . . ?
C7 C6 C1 O1 -0.9(10) . . . . ?
C7 C6 C1 C2 -177.6(7) . . . . ?
C5 C4 C3 C2 0.7(14) . . . . ?
C5 C6 C7 S1 8.6(11) . . . . ?
C5 C6 C7 N1 -110.1(9) . . . . ?
C5 C6 C1 O1 177.9(8) . . . . ?
C5 C6 C1 C2 1.2(11) . . . . ?
C11 C16 C15 C14 -1.7(12) . . . . ?
C25 C26 C21 O13 178.5(8) . . . . ?
C25 C26 C21 C22 -0.2(11) . . . . ?
C26 C25 C24 N9 179.9(8) . . . . ?
C26 C25 C24 C23 0.5(13) . . . . ?
C8 S1 C7 N1 -39.7(6) . . . . ?
C8 S1 C7 C6 -161.4(7) . . . . ?
C8 C9 C10 O2 127.2(8) . . . . ?
C8 C9 C10 O11 -54.9(9) . . . . ?
C1 C6 C7 S1 -172.6(6) . . . . ?
C1 C6 C7 N1 68.7(9) . . . . ?
C1 C6 C5 C4 -0.5(12) . . . . ?
C24 C23 C22 N8 -179.2(8) . . . . ?
C24 C23 C22 C21 -2.1(13) . . . . ?
C24 C25 C26 C27 176.3(8) . . . . ?
C24 C25 C26 C21 -0.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.979(14)
2 0.021(14)

####################################################################### 
# 
# 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_mo_wcl28d_0m
_database_code_depnum_ccdc_archive 'CCDC 2116475'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-04
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 N9 O26 S3 Tb2, 2(H2 O)'
_chemical_formula_sum            'C30 H35 N9 O28 S3 Tb2'
_chemical_formula_weight         1383.69
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.3933(7)
_cell_length_b                   17.0645(12)
_cell_length_c                   31.759(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4548.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.328
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71490
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9187
_reflns_number_total             9351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.242
_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)+(0.0457P)²+13.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.978(14)
 0.022(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O28(H28C,H28D), O29(H29A,H29B)
3.b Rotating group:
 O18(H18A,H18B), O17(H17A,H17B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
3.c Ternary CH refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), C19(H19), C9(H9), C29(H29), C17(H17), C7(H7A), C27(H27)
3.d Secondary CH2 refined with riding coordinates:
 C18(H18C,H18D), C28(H28A,H28B), C8(H8A,H8B)
3.e Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C25(H25), C23(H23), C5(H5), C13(H13)
;
_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
Tb2 Tb 0.22363(5) 0.48848(2) 0.42407(2) 0.00824(10) Uani 1 1 d . . . . .
Tb1 Tb 0.32601(5) 0.30563(2) 0.59691(2) 0.01067(10) Uani 1 1 d . . . . .
S2 S 0.7010(3) 0.54715(15) 0.50904(8) 0.0211(5) Uani 1 1 d . . . . .
S3 S -0.2234(3) 0.52593(14) 0.32700(8) 0.0224(5) Uani 1 1 d . . . . .
S1 S 0.6082(3) 0.43851(16) 0.71976(8) 0.0231(5) Uani 1 1 d . . . . .
O18 O 0.0541(8) 0.4984(4) 0.4839(2) 0.0202(14) Uani 1 1 d . . . . .
H18A H 0.027163 0.453461 0.505072 0.030 Uiso 1 1 d GR . . . .
H18B H -0.042537 0.494121 0.473502 0.030 Uiso 1 1 d GR . . . .
O12 O 0.4173(8) 0.5514(4) 0.38707(19) 0.0147(13) Uani 1 1 d . . . . .
O17 O 0.3632(8) 0.3964(4) 0.3803(2) 0.0186(15) Uani 1 1 d . . . . .
H17A H 0.394327 0.419202 0.356664 0.028 Uiso 1 1 d GR . . . .
H17B H 0.300007 0.356562 0.373854 0.028 Uiso 1 1 d GR . . . .
O14 O 0.3367(8) 0.3978(4) 0.47043(19) 0.0145(13) Uani 1 1 d . . . . .
O15 O 0.0165(8) 0.3963(4) 0.41261(19) 0.0161(14) Uani 1 1 d . . . . .
O16 O -0.1053(8) 0.3138(4) 0.3685(2) 0.0153(13) Uani 1 1 d . . . . .
O7 O -0.0092(10) 0.4962(5) 0.5784(2) 0.0352(19) Uani 1 1 d . . . . .
O13 O 0.1294(8) 0.6157(3) 0.4229(2) 0.0149(13) Uani 1 1 d . . . . .
O2 O 0.6051(7) 0.3051(4) 0.59785(19) 0.0149(12) Uani 1 1 d . . . . .
O11 O 0.8214(9) 0.2586(4) 0.6313(2) 0.0256(16) Uani 1 1 d . . . . .
O3 O 0.4093(9) 0.3631(4) 0.5349(2) 0.0175(14) Uani 1 1 d . . . . .
O4 O 0.1228(9) 0.2874(5) 0.6480(2) 0.0240(16) Uani 1 1 d . . . . .
H4A H 0.141667 0.246187 0.650023 0.036 Uiso 1 1 d GR . . . .
H4B H 0.032949 0.308364 0.639057 0.036 Uiso 1 1 d GR . . . .
O1 O 0.2598(8) 0.4343(4) 0.60970(19) 0.0158(13) Uani 1 1 d . . . . .
O5 O 0.2930(11) 0.1994(4) 0.5493(2) 0.0286(17) Uani 1 1 d . . . . .
H5A H 0.305416 0.215850 0.522990 0.043 Uiso 1 1 d GR . . . .
H5B H 0.225555 0.186282 0.527659 0.043 Uiso 1 1 d GR . . . .
O23 O 0.2591(9) 0.7429(4) 0.4584(2) 0.0242(16) Uani 1 1 d . . . . .
O9 O -0.0636(11) 0.6043(6) 0.7608(3) 0.044(2) Uani 1 1 d . . . . .
O24 O 0.3460(9) 0.8282(4) 0.4141(2) 0.0264(17) Uani 1 1 d . . . . .
O8 O -0.1951(9) 0.5104(6) 0.6249(3) 0.041(2) Uani 1 1 d . . . . .
O19 O 0.3584(10) 0.6254(5) 0.3146(3) 0.034(2) Uani 1 1 d . . . . .
O10 O 0.1486(10) 0.5602(5) 0.7913(2) 0.035(2) Uani 1 1 d . . . . .
O22 O 0.8920(9) 0.8006(5) 0.4535(2) 0.0249(15) Uani 1 1 d . . . . .
O21 O 0.8004(10) 0.8630(4) 0.3990(3) 0.0322(18) Uani 1 1 d . . . . .
O26 O -0.1116(13) 0.7940(5) 0.2646(3) 0.046(2) Uani 1 1 d . . . . .
O6 O 0.0822(9) 0.3326(4) 0.5595(3) 0.0266(17) Uani 1 1 d . . . . .
H6A H 0.010776 0.295065 0.564332 0.040 Uiso 1 1 d GR . . . .
H6B H 0.131577 0.349094 0.531972 0.040 Uiso 1 1 d GR . . . .
O20 O 0.5174(14) 0.7155(7) 0.2970(3) 0.064(4) Uani 1 1 d . . . . .
O25 O 0.0627(14) 0.8768(5) 0.2876(3) 0.050(3) Uani 1 1 d . . . . .
N2 N -0.0546(10) 0.5028(5) 0.6154(3) 0.0219(18) Uani 1 1 d . . . . .
N1 N 0.4538(10) 0.3428(4) 0.6692(2) 0.0129(15) Uani 1 1 d . . . . .
H1 H 0.382730 0.322939 0.692156 0.015 Uiso 1 1 calc R . . . .
N5 N 0.4631(11) 0.6713(6) 0.3227(3) 0.0231(19) Uani 1 1 d . . . . .
N4 N 0.4007(9) 0.5495(4) 0.4818(2) 0.0096(14) Uani 1 1 d . . . . .
H4 H 0.365807 0.604100 0.488487 0.011 Uiso 1 1 calc R . . . .
N7 N 0.0779(8) 0.5014(4) 0.3534(2) 0.0117(14) Uani 1 1 d . . . . .
H7 H 0.150217 0.524630 0.331694 0.014 Uiso 1 1 calc R . . . .
N8 N 0.2596(9) 0.7732(4) 0.4228(3) 0.0183(16) Uani 1 1 d . . . . .
N3 N 0.0638(11) 0.5694(6) 0.7594(3) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.8052(9) 0.8055(5) 0.4231(3) 0.0194(16) Uani 1 1 d . . . . .
N9 N -0.0106(13) 0.8143(6) 0.2900(3) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.5894(10) 0.6167(5) 0.4338(3) 0.0119(17) Uani 1 1 d . . . . .
C19 C 0.4001(10) 0.5001(5) 0.5200(3) 0.0118(17) Uani 1 1 d . . . . .
H19 H 0.306187 0.515391 0.537605 0.014 Uiso 1 1 calc R . . . .
C30 C -0.0299(10) 0.3748(5) 0.3762(3) 0.0089(16) Uani 1 1 d . . . . .
C20 C 0.3805(10) 0.4131(5) 0.5073(3) 0.0126(17) Uani 1 1 d . . . . .
C9 C 0.6118(11) 0.3054(6) 0.6741(3) 0.0165(18) Uani 1 1 d . . . . .
H9 H 0.596623 0.254115 0.688773 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6852(11) 0.2892(5) 0.6313(3) 0.0143(18) Uani 1 1 d . . . . .
C15 C 0.6848(11) 0.6800(5) 0.4423(3) 0.0153(18) Uani 1 1 d . . . . .
H15 H 0.739669 0.682948 0.468428 0.018 Uiso 1 1 calc R . . . .
C29 C 0.0154(11) 0.4248(5) 0.3387(3) 0.0117(17) Uani 1 1 d . . . . .
H29 H 0.102257 0.397386 0.322950 0.014 Uiso 1 1 calc R . . . .
C17 C 0.5646(11) 0.5489(5) 0.4642(3) 0.0134(17) Uani 1 1 d . . . . .
H17 H 0.578892 0.498970 0.448173 0.016 Uiso 1 1 calc R . . . .
C18 C 0.5512(11) 0.5154(6) 0.5456(3) 0.0162(18) Uani 1 1 d . . . . .
H18C H 0.585730 0.466912 0.560149 0.019 Uiso 1 1 calc R . . . .
H18D H 0.531548 0.556363 0.567079 0.019 Uiso 1 1 calc R . . . .
C28 C -0.1227(12) 0.4376(5) 0.3087(3) 0.0158(19) Uani 1 1 d . . . . .
H28A H -0.196219 0.392267 0.309355 0.019 Uiso 1 1 calc R . . . .
H28B H -0.083620 0.444685 0.279554 0.019 Uiso 1 1 calc R . . . .
C22 C 0.1561(12) 0.7420(5) 0.3906(3) 0.0148(18) Uani 1 1 d . . . . .
C6 C 0.3150(12) 0.4667(5) 0.6800(3) 0.0176(19) Uani 1 1 d . . . . .
C11 C 0.5066(10) 0.6110(5) 0.3942(3) 0.0131(18) Uani 1 1 d . . . . .
C7 C 0.4729(12) 0.4281(6) 0.6747(3) 0.018(2) Uani 1 1 d . . . . .
H7A H 0.525938 0.450095 0.649115 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0118(12) 0.5363(6) 0.6867(3) 0.019(2) Uani 1 1 d . . . . .
H3 H -0.091069 0.559111 0.689224 0.023 Uiso 1 1 calc R . . . .
C2 C 0.0603(11) 0.5034(6) 0.6490(3) 0.0172(19) Uani 1 1 d . . . . .
C4 C 0.1136(12) 0.5357(6) 0.7205(3) 0.022(2) Uani 1 1 d . . . . .
C25 C -0.0376(12) 0.6866(6) 0.3259(3) 0.0158(18) Uani 1 1 d . . . . .
H25 H -0.104215 0.668843 0.303648 0.019 Uiso 1 1 calc R . . . .
C27 C -0.0596(11) 0.5547(5) 0.3616(3) 0.0120(17) Uani 1 1 d . . . . .
H27 H -0.095233 0.545377 0.391212 0.014 Uiso 1 1 calc R . . . .
C21 C 0.0978(11) 0.6629(5) 0.3933(3) 0.0108(17) Uani 1 1 d . . . . .
C12 C 0.5340(11) 0.6716(6) 0.3650(3) 0.0153(19) Uani 1 1 d . . . . .
C26 C -0.0027(11) 0.6383(5) 0.3590(3) 0.0125(17) Uani 1 1 d . . . . .
C8 C 0.7283(13) 0.3563(6) 0.7009(3) 0.021(2) Uani 1 1 d . . . . .
H8A H 0.818316 0.375120 0.683520 0.025 Uiso 1 1 calc R . . . .
H8B H 0.771139 0.325652 0.724851 0.025 Uiso 1 1 calc R . . . .
C23 C 0.1228(13) 0.7904(5) 0.3565(3) 0.019(2) Uani 1 1 d . . . . .
H23 H 0.166368 0.841745 0.355107 0.023 Uiso 1 1 calc R . . . .
C14 C 0.7018(10) 0.7400(5) 0.4129(3) 0.0121(17) Uani 1 1 d . . . . .
C1 C 0.2136(11) 0.4674(5) 0.6435(3) 0.0128(17) Uani 1 1 d . . . . .
C5 C 0.2647(12) 0.5006(6) 0.7172(3) 0.021(2) Uani 1 1 d . . . . .
H5 H 0.333443 0.500277 0.740910 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6304(11) 0.7359(6) 0.3747(3) 0.0168(19) Uani 1 1 d . . . . .
H13 H 0.645774 0.776498 0.354667 0.020 Uiso 1 1 calc R . . . .
C24 C 0.0264(13) 0.7632(6) 0.3251(3) 0.020(2) Uani 1 1 d . . . . .
O28 O 0.3086(9) 0.2350(4) 0.4674(2) 0.0207(15) Uani 1 1 d . . . . .
H28C H 0.310935 0.284929 0.462111 0.031 Uiso 1 1 d G . . . .
H28D H 0.239345 0.212437 0.450935 0.031 Uiso 1 1 d G . . . .
O29 O 0.0675(9) 0.6413(5) 0.5147(2) 0.0268(17) Uani 1 1 d . . . . .
H29A H -0.024071 0.641730 0.527718 0.040 Uiso 1 1 d G . . . .
H29B H 0.063246 0.672123 0.492969 0.040 Uiso 1 1 d G . . . .


_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
Tb2 O18 2.379(6) . ?
Tb2 O12 2.275(6) . ?
Tb2 O17 2.404(7) . ?
Tb2 O14 2.337(6) . ?
Tb2 O15 2.373(6) . ?
Tb2 O13 2.310(6) . ?
Tb2 N4 2.580(7) . ?
Tb2 N7 2.566(7) . ?
Tb1 O16 2.387(6) 3_556 ?
Tb1 O2 2.343(6) . ?
Tb1 O3 2.310(6) . ?
Tb1 O4 2.374(7) . ?
Tb1 O1 2.301(6) . ?
Tb1 O5 2.376(7) . ?
Tb1 O6 2.411(7) . ?
Tb1 N1 2.613(8) . ?
S2 C17 1.827(9) . ?
S2 C18 1.796(10) . ?
S3 C28 1.822(10) . ?
S3 C27 1.827(9) . ?
S1 C7 1.835(10) . ?
S1 C8 1.829(10) . ?
O12 C11 1.283(11) . ?
O14 C20 1.256(11) . ?
O15 C30 1.275(11) . ?
O16 C30 1.243(11) . ?
O7 N2 1.242(11) . ?
O13 C21 1.267(11) . ?
O2 C10 1.286(11) . ?
O11 C10 1.256(12) . ?
O3 C20 1.246(11) . ?
O1 C1 1.273(11) . ?
O23 N8 1.242(11) . ?
O9 N3 1.225(13) . ?
O24 N8 1.218(10) . ?
O8 N2 1.223(12) . ?
O19 N5 1.204(12) . ?
O10 N3 1.248(12) . ?
O22 N6 1.213(11) . ?
O21 N6 1.243(11) . ?
O26 N9 1.220(14) . ?
O20 N5 1.202(13) . ?
O25 N9 1.234(14) . ?
N2 C2 1.437(12) . ?
N1 C9 1.480(12) . ?
N1 C7 1.476(12) . ?
N5 C12 1.469(12) . ?
N4 C19 1.477(11) . ?
N4 C17 1.485(12) . ?
N7 C29 1.483(10) . ?
N7 C27 1.493(11) . ?
N8 C22 1.444(12) . ?
N3 C4 1.425(13) . ?
N6 C14 1.452(11) . ?
N9 C24 1.449(13) . ?
C16 C15 1.371(13) . ?
C16 C17 1.521(12) . ?
C16 C11 1.441(12) . ?
C19 C20 1.547(12) . ?
C19 C18 1.529(12) . ?
C30 C29 1.513(12) . ?
C9 C10 1.516(13) . ?
C9 C8 1.561(13) . ?
C15 C14 1.394(12) . ?
C29 C28 1.515(12) . ?
C22 C21 1.437(12) . ?
C22 C23 1.391(13) . ?
C6 C7 1.489(13) . ?
C6 C1 1.440(13) . ?
C6 C5 1.380(13) . ?
C11 C12 1.406(13) . ?
C3 C2 1.386(14) . ?
C3 C4 1.371(15) . ?
C2 C1 1.436(13) . ?
C4 C5 1.407(14) . ?
C25 C26 1.368(13) . ?
C25 C24 1.414(14) . ?
C27 C26 1.505(12) . ?
C21 C26 1.441(13) . ?
C12 C13 1.399(14) . ?
C23 C24 1.365(15) . ?
C14 C13 1.353(13) . ?

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
O18 Tb2 O17 143.1(2) . . ?
O18 Tb2 N4 75.4(2) . . ?
O18 Tb2 N7 114.0(2) . . ?
O12 Tb2 O18 143.7(2) . . ?
O12 Tb2 O17 70.2(2) . . ?
O12 Tb2 O14 110.4(2) . . ?
O12 Tb2 O15 139.2(2) . . ?
O12 Tb2 O13 78.0(2) . . ?
O12 Tb2 N4 76.4(2) . . ?
O12 Tb2 N7 81.3(2) . . ?
O17 Tb2 N4 113.2(2) . . ?
O17 Tb2 N7 77.4(2) . . ?
O14 Tb2 O18 77.7(2) . . ?
O14 Tb2 O17 74.6(2) . . ?
O14 Tb2 O15 87.4(2) . . ?
O14 Tb2 N4 65.5(2) . . ?
O14 Tb2 N7 143.3(2) . . ?
O15 Tb2 O18 74.4(2) . . ?
O15 Tb2 O17 80.5(2) . . ?
O15 Tb2 N4 143.0(2) . . ?
O15 Tb2 N7 64.7(2) . . ?
O13 Tb2 O18 75.0(2) . . ?
O13 Tb2 O17 140.5(2) . . ?
O13 Tb2 O14 140.4(2) . . ?
O13 Tb2 O15 111.7(2) . . ?
O13 Tb2 N4 80.2(2) . . ?
O13 Tb2 N7 75.1(2) . . ?
N7 Tb2 N4 149.5(2) . . ?
O16 Tb1 O6 126.6(3) 3_556 . ?
O16 Tb1 N1 72.7(2) 3_556 . ?
O2 Tb1 O16 75.5(2) . 3_556 ?
O2 Tb1 O4 135.1(2) . . ?
O2 Tb1 O5 97.0(3) . . ?
O2 Tb1 O6 148.8(3) . . ?
O2 Tb1 N1 65.1(2) . . ?
O3 Tb1 O16 133.0(2) . 3_556 ?
O3 Tb1 O2 73.1(2) . . ?
O3 Tb1 O4 148.9(3) . . ?
O3 Tb1 O5 79.5(3) . . ?
O3 Tb1 O6 75.8(3) . . ?
O3 Tb1 N1 121.5(2) . . ?
O4 Tb1 O16 75.3(2) . 3_556 ?
O4 Tb1 O5 104.5(3) . . ?
O4 Tb1 O6 75.7(3) . . ?
O4 Tb1 N1 74.1(2) . . ?
O1 Tb1 O16 142.4(2) . 3_556 ?
O1 Tb1 O2 104.1(2) . . ?
O1 Tb1 O3 79.6(2) . . ?
O1 Tb1 O4 80.3(2) . . ?
O1 Tb1 O5 144.3(2) . . ?
O1 Tb1 O6 72.5(2) . . ?
O1 Tb1 N1 73.3(2) . . ?
O5 Tb1 O16 70.7(2) . 3_556 ?
O5 Tb1 O6 74.5(3) . . ?
O5 Tb1 N1 142.4(2) . . ?
O6 Tb1 N1 137.3(2) . . ?
C18 S2 C17 94.0(4) . . ?
C28 S3 C27 93.8(4) . . ?
C8 S1 C7 90.7(4) . . ?
C11 O12 Tb2 134.5(6) . . ?
C20 O14 Tb2 124.7(6) . . ?
C30 O15 Tb2 123.6(5) . . ?
C30 O16 Tb1 138.4(6) . 3_456 ?
C21 O13 Tb2 133.0(6) . . ?
C10 O2 Tb1 122.3(6) . . ?
C20 O3 Tb1 146.2(6) . . ?
C1 O1 Tb1 130.3(6) . . ?
O7 N2 C2 119.8(8) . . ?
O8 N2 O7 122.5(9) . . ?
O8 N2 C2 117.7(9) . . ?
C9 N1 Tb1 110.7(5) . . ?
C7 N1 Tb1 112.8(6) . . ?
C7 N1 C9 108.4(7) . . ?
O19 N5 C12 119.5(9) . . ?
O20 N5 O19 122.7(10) . . ?
O20 N5 C12 117.8(9) . . ?
C19 N4 Tb2 110.6(5) . . ?
C19 N4 C17 108.0(6) . . ?
C17 N4 Tb2 105.3(5) . . ?
C29 N7 Tb2 111.6(5) . . ?
C29 N7 C27 108.6(7) . . ?
C27 N7 Tb2 105.5(5) . . ?
O23 N8 C22 119.2(8) . . ?
O24 N8 O23 122.0(8) . . ?
O24 N8 C22 118.8(8) . . ?
O9 N3 O10 122.0(9) . . ?
O9 N3 C4 118.9(10) . . ?
O10 N3 C4 119.1(9) . . ?
O22 N6 O21 124.3(8) . . ?
O22 N6 C14 118.9(8) . . ?
O21 N6 C14 116.8(8) . . ?
O26 N9 O25 123.3(9) . . ?
O26 N9 C24 119.2(10) . . ?
O25 N9 C24 117.5(10) . . ?
C15 C16 C17 123.6(8) . . ?
C15 C16 C11 120.5(8) . . ?
C11 C16 C17 115.9(8) . . ?
N4 C19 C20 109.5(7) . . ?
N4 C19 C18 109.6(7) . . ?
C18 C19 C20 113.0(7) . . ?
O15 C30 C29 118.4(7) . . ?
O16 C30 O15 125.1(8) . . ?
O16 C30 C29 116.5(7) . . ?
O14 C20 C19 118.3(7) . . ?
O3 C20 O14 124.7(9) . . ?
O3 C20 C19 117.0(8) . . ?
N1 C9 C10 110.5(7) . . ?
N1 C9 C8 112.2(8) . . ?
C10 C9 C8 109.7(8) . . ?
O2 C10 C9 119.3(8) . . ?
O11 C10 O2 124.3(9) . . ?
O11 C10 C9 116.5(8) . . ?
C16 C15 C14 120.4(8) . . ?
N7 C29 C30 109.7(7) . . ?
N7 C29 C28 110.0(7) . . ?
C30 C29 C28 112.5(7) . . ?
N4 C17 S2 106.7(6) . . ?
N4 C17 C16 111.1(7) . . ?
C16 C17 S2 114.9(6) . . ?
C19 C18 S2 106.8(6) . . ?
C29 C28 S3 105.9(6) . . ?
C21 C22 N8 120.6(8) . . ?
C23 C22 N8 116.9(8) . . ?
C23 C22 C21 122.4(8) . . ?
C1 C6 C7 116.0(8) . . ?
C5 C6 C7 123.7(9) . . ?
C5 C6 C1 120.3(9) . . ?
O12 C11 C16 119.3(8) . . ?
O12 C11 C12 124.2(8) . . ?
C12 C11 C16 116.5(8) . . ?
N1 C7 S1 104.8(6) . . ?
N1 C7 C6 110.6(8) . . ?
C6 C7 S1 114.8(7) . . ?
C4 C3 C2 119.4(9) . . ?
C3 C2 N2 116.5(9) . . ?
C3 C2 C1 122.8(8) . . ?
C1 C2 N2 120.5(8) . . ?
C3 C4 N3 119.5(9) . . ?
C3 C4 C5 120.3(9) . . ?
C5 C4 N3 120.1(9) . . ?
C26 C25 C24 119.3(9) . . ?
N7 C27 S3 108.2(6) . . ?
N7 C27 C26 108.8(7) . . ?
C26 C27 S3 117.4(7) . . ?
O13 C21 C22 124.8(8) . . ?
O13 C21 C26 119.8(8) . . ?
C22 C21 C26 115.4(8) . . ?
C11 C12 N5 122.2(9) . . ?
C13 C12 N5 116.0(8) . . ?
C13 C12 C11 121.8(9) . . ?
C25 C26 C27 123.0(8) . . ?
C25 C26 C21 122.0(8) . . ?
C21 C26 C27 114.9(8) . . ?
C9 C8 S1 105.1(7) . . ?
C24 C23 C22 119.0(8) . . ?
C15 C14 N6 118.5(8) . . ?
C13 C14 N6 120.3(8) . . ?
C13 C14 C15 121.1(8) . . ?
O1 C1 C6 119.7(8) . . ?
O1 C1 C2 124.5(8) . . ?
C2 C1 C6 115.8(8) . . ?
C6 C5 C4 121.3(9) . . ?
C14 C13 C12 119.6(9) . . ?
C25 C24 N9 119.2(9) . . ?
C23 C24 N9 119.0(9) . . ?
C23 C24 C25 121.8(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O17 H17B O11 0.89 1.98 2.693(10) 136.6 3_456 yes
O4 H4B O11 0.88 1.98 2.632(10) 129.2 1_455 yes
O5 H5A O28 0.89 1.79 2.675(10) 170.0 . yes
O6 H6A O28 0.89 2.04 2.708(11) 130.9 3_456 yes
O28 H28C O14 0.87 1.96 2.791(9) 160.4 . yes
O28 H28D O2 0.87 1.94 2.772(9) 159.3 3_456 yes

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
Tb2 O12 C11 C16 47.8(12) . . . . ?
Tb2 O12 C11 C12 -134.0(8) . . . . ?
Tb2 O14 C20 O3 164.3(7) . . . . ?
Tb2 O14 C20 C19 -15.5(11) . . . . ?
Tb2 O15 C30 O16 160.1(7) . . . . ?
Tb2 O15 C30 C29 -17.1(11) . . . . ?
Tb2 O13 C21 C22 -128.8(8) . . . . ?
Tb2 O13 C21 C26 50.7(12) . . . . ?
Tb2 N4 C19 C20 31.7(7) . . . . ?
Tb2 N4 C19 C18 156.2(6) . . . . ?
Tb2 N4 C17 S2 -154.3(4) . . . . ?
Tb2 N4 C17 C16 79.7(7) . . . . ?
Tb2 N7 C29 C30 32.1(8) . . . . ?
Tb2 N7 C29 C28 156.3(6) . . . . ?
Tb2 N7 C27 S3 -148.2(4) . . . . ?
Tb2 N7 C27 C26 83.2(7) . . . . ?
Tb1 O16 C30 O15 -13.1(15) 3_456 . . . ?
Tb1 O16 C30 C29 164.1(6) 3_456 . . . ?
Tb1 O2 C10 O11 150.9(7) . . . . ?
Tb1 O2 C10 C9 -27.1(11) . . . . ?
Tb1 O3 C20 O14 -108.7(12) . . . . ?
Tb1 O3 C20 C19 71.1(14) . . . . ?
Tb1 O1 C1 C6 60.2(11) . . . . ?
Tb1 O1 C1 C2 -116.4(9) . . . . ?
Tb1 N1 C9 C10 25.8(9) . . . . ?
Tb1 N1 C9 C8 148.5(6) . . . . ?
Tb1 N1 C7 S1 -165.7(4) . . . . ?
Tb1 N1 C7 C6 70.0(8) . . . . ?
S3 C27 C26 C25 -16.9(12) . . . . ?
S3 C27 C26 C21 165.6(7) . . . . ?
O12 C11 C12 N5 -1.1(15) . . . . ?
O12 C11 C12 C13 178.8(9) . . . . ?
O15 C30 C29 N7 -12.8(11) . . . . ?
O15 C30 C29 C28 -135.5(8) . . . . ?
O16 C30 C29 N7 169.9(7) . . . . ?
O16 C30 C29 C28 47.1(11) . . . . ?
O7 N2 C2 C3 159.1(9) . . . . ?
O7 N2 C2 C1 -24.2(14) . . . . ?
O13 C21 C26 C25 -178.7(9) . . . . ?
O13 C21 C26 C27 -1.1(12) . . . . ?
O23 N8 C22 C21 -22.4(13) . . . . ?
O23 N8 C22 C23 160.5(9) . . . . ?
O9 N3 C4 C3 -6.4(16) . . . . ?
O9 N3 C4 C5 175.0(11) . . . . ?
O24 N8 C22 C21 157.0(8) . . . . ?
O24 N8 C22 C23 -20.1(13) . . . . ?
O8 N2 C2 C3 -19.7(14) . . . . ?
O8 N2 C2 C1 157.0(10) . . . . ?
O19 N5 C12 C11 12.5(15) . . . . ?
O19 N5 C12 C13 -167.4(10) . . . . ?
O10 N3 C4 C3 171.3(10) . . . . ?
O10 N3 C4 C5 -7.3(15) . . . . ?
O22 N6 C14 C15 11.3(12) . . . . ?
O22 N6 C14 C13 -165.4(8) . . . . ?
O21 N6 C14 C15 -170.1(8) . . . . ?
O21 N6 C14 C13 13.2(12) . . . . ?
O26 N9 C24 C25 9.1(16) . . . . ?
O26 N9 C24 C23 -171.1(10) . . . . ?
O20 N5 C12 C11 -164.7(11) . . . . ?
O20 N5 C12 C13 15.3(15) . . . . ?
O25 N9 C24 C25 -171.0(11) . . . . ?
O25 N9 C24 C23 8.8(16) . . . . ?
N2 C2 C1 O1 1.0(14) . . . . ?
N2 C2 C1 C6 -175.8(8) . . . . ?
N1 C9 C10 O2 -3.0(12) . . . . ?
N1 C9 C10 O11 178.8(8) . . . . ?
N1 C9 C8 S1 5.6(9) . . . . ?
N5 C12 C13 C14 -179.1(8) . . . . ?
N4 C19 C20 O14 -14.2(11) . . . . ?
N4 C19 C20 O3 166.0(8) . . . . ?
N4 C19 C18 S2 -27.0(9) . . . . ?
N7 C29 C28 S3 -33.0(9) . . . . ?
N7 C27 C26 C25 106.4(10) . . . . ?
N7 C27 C26 C21 -71.1(10) . . . . ?
N8 C22 C21 O13 0.4(14) . . . . ?
N8 C22 C21 C26 -179.2(8) . . . . ?
N8 C22 C23 C24 179.5(9) . . . . ?
N3 C4 C5 C6 179.1(10) . . . . ?
N6 C14 C13 C12 178.6(8) . . . . ?
C16 C15 C14 N6 -179.4(8) . . . . ?
C16 C15 C14 C13 -2.8(13) . . . . ?
C16 C11 C12 N5 177.2(8) . . . . ?
C16 C11 C12 C13 -2.9(13) . . . . ?
C19 N4 C17 S2 -36.1(8) . . . . ?
C19 N4 C17 C16 -162.1(7) . . . . ?
C30 C29 C28 S3 89.6(7) . . . . ?
C20 C19 C18 S2 95.4(8) . . . . ?
C9 N1 C7 S1 -42.7(8) . . . . ?
C9 N1 C7 C6 -167.0(8) . . . . ?
C10 C9 C8 S1 128.8(7) . . . . ?
C15 C16 C17 S2 -11.5(12) . . . . ?
C15 C16 C17 N4 109.7(10) . . . . ?
C15 C16 C11 O12 -179.5(8) . . . . ?
C15 C16 C11 C12 2.1(13) . . . . ?
C15 C14 C13 C12 1.9(13) . . . . ?
C29 N7 C27 S3 -28.4(8) . . . . ?
C29 N7 C27 C26 -157.0(7) . . . . ?
C17 S2 C18 C19 5.0(7) . . . . ?
C17 N4 C19 C20 -83.0(8) . . . . ?
C17 N4 C19 C18 41.5(9) . . . . ?
C17 C16 C15 C14 180.0(8) . . . . ?
C17 C16 C11 O12 1.1(12) . . . . ?
C17 C16 C11 C12 -177.3(8) . . . . ?
C18 S2 C17 N4 17.7(7) . . . . ?
C18 S2 C17 C16 141.3(7) . . . . ?
C18 C19 C20 O14 -136.7(8) . . . . ?
C18 C19 C20 O3 43.5(11) . . . . ?
C28 S3 C27 N7 8.0(7) . . . . ?
C28 S3 C27 C26 131.6(7) . . . . ?
C22 C21 C26 C25 1.0(13) . . . . ?
C22 C21 C26 C27 178.5(8) . . . . ?
C22 C23 C24 N9 178.9(9) . . . . ?
C22 C23 C24 C25 -1.3(15) . . . . ?
C11 C16 C15 C14 0.7(13) . . . . ?
C11 C16 C17 S2 167.8(6) . . . . ?
C11 C16 C17 N4 -70.9(10) . . . . ?
C11 C12 C13 C14 1.0(14) . . . . ?
C7 S1 C8 C9 -25.6(7) . . . . ?
C7 N1 C9 C10 -98.5(9) . . . . ?
C7 N1 C9 C8 24.2(10) . . . . ?
C7 C6 C1 O1 2.0(12) . . . . ?
C7 C6 C1 C2 178.9(8) . . . . ?
C7 C6 C5 C4 -179.5(9) . . . . ?
C3 C2 C1 O1 177.4(9) . . . . ?
C3 C2 C1 C6 0.6(13) . . . . ?
C3 C4 C5 C6 0.5(16) . . . . ?
C2 C3 C4 N3 -179.9(9) . . . . ?
C2 C3 C4 C5 -1.3(16) . . . . ?
C4 C3 C2 N2 177.3(9) . . . . ?
C4 C3 C2 C1 0.7(15) . . . . ?
C27 S3 C28 C29 13.8(7) . . . . ?
C27 N7 C29 C30 -83.9(8) . . . . ?
C27 N7 C29 C28 40.4(9) . . . . ?
C21 C22 C23 C24 2.4(15) . . . . ?
C26 C25 C24 N9 179.9(9) . . . . ?
C26 C25 C24 C23 0.1(15) . . . . ?
C8 S1 C7 N1 40.1(7) . . . . ?
C8 S1 C7 C6 161.7(8) . . . . ?
C8 C9 C10 O2 -127.2(9) . . . . ?
C8 C9 C10 O11 54.6(11) . . . . ?
C23 C22 C21 O13 177.4(9) . . . . ?
C23 C22 C21 C26 -2.2(13) . . . . ?
C1 C6 C7 S1 173.0(7) . . . . ?
C1 C6 C7 N1 -68.7(11) . . . . ?
C1 C6 C5 C4 0.8(15) . . . . ?
C5 C6 C7 S1 -6.7(13) . . . . ?
C5 C6 C7 N1 111.6(10) . . . . ?
C5 C6 C1 O1 -178.3(9) . . . . ?
C5 C6 C1 C2 -1.4(13) . . . . ?
C24 C25 C26 C27 -177.3(9) . . . . ?
C24 C25 C26 C21 0.0(14) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 2.387
0 1 1 1.355
0 0 2 1.282
0 1 2 1.752
0 1 3 2.264

_platon_squeeze_details          
;
TITL mo_wcl28d_0m_a.res in P1 New:P212121
CELL    8.3933   17.0645   31.7590     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =        34
# Electrons Found in S.A.V. =        31
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.787 0.773 0.763 !      10.83 eA-3
Q102 0.181 0.044 0.194 !       1.14 eA-3
Q103 0.316 0.746 0.266 !       1.02 eA-3
Q104 0.211 0.498 0.914 !       1.02 eA-3
Q105 0.123 0.108 0.767 !       0.99 eA-3
Q106 0.687 0.044 0.579 !       0.93 eA-3
Q107 0.724 0.953 0.081 !       0.93 eA-3
Q108 0.686 0.020 0.592 !       0.91 eA-3
Q109 0.674 0.410 0.077 !       0.89 eA-3
Q110 0.160 0.094 0.884 !       0.88 eA-3
Q111 0.279 0.083 0.914 !       0.84 eA-3
Q112 0.308 0.915 0.297 !       0.83 eA-3
Q113 0.835 0.014 0.079 !       0.80 eA-3
Q114 0.154 0.926 0.750 !       0.79 eA-3
Q115 0.831 0.373 0.236 !       0.79 eA-3
Q116 0.302 0.124 0.916 !       0.78 eA-3
Q117 0.354 0.908 0.338 !       0.77 eA-3
Q118 0.135 0.130 0.726 !       0.77 eA-3
Q119 0.178 0.700 0.584 !       0.76 eA-3
Q120 0.683 0.482 0.208 !       0.76 eA-3
Q121 0.876 0.533 0.817 !       0.75 eA-3
Q122 0.391 0.987 0.171 !       0.75 eA-3
Q123 0.219 0.999 0.882 !       0.74 eA-3
Q124 0.337 0.890 0.079 !       0.74 eA-3
Q125 0.310 0.129 0.421 !       0.73 eA-3
Q126 0.296 0.960 0.491 !       0.71 eA-3
Q127 0.671 0.410 0.250 !       0.70 eA-3
Q128 0.584 0.471 0.155 !       0.70 eA-3
Q129 0.091 0.015 0.570 !       0.70 eA-3
Q130 0.170 0.053 0.760 !       0.70 eA-3
Q131 0.841 0.545 0.803 !       0.69 eA-3
Q132 0.800 0.498 0.086 !       0.69 eA-3
Q133 0.614 0.347 0.099 !       0.69 eA-3
Q134 0.701 0.548 0.484 !       0.68 eA-3
Q135 0.718 0.347 0.406 !       0.68 eA-3
Q136 0.162 0.956 0.875 !       0.68 eA-3
Q137 0.188 0.035 0.819 !       0.68 eA-3
Q138 0.838 0.576 0.834 !       0.68 eA-3
Q139 0.740 0.597 0.672 !       0.68 eA-3
Q140 0.803 0.412 0.319 !       0.68 eA-3
Q141 0.843 0.243 0.405 !       0.67 eA-3
Q142 0.313 0.860 0.172 !       0.67 eA-3
Q143 0.376 0.186 0.382 !       0.66 eA-3
Q144 0.308 0.982 0.149 !       0.66 eA-3
Q145 0.303 0.965 0.925 !       0.66 eA-3
Q146 0.242 0.912 0.046 !       0.65 eA-3
Q147 0.219 0.268 0.590 !       0.65 eA-3
Q148 0.540 0.813 0.404 !       0.65 eA-3
Q149 0.442 0.393 0.365 !       0.65 eA-3
Q150 0.030 0.203 0.746 !       0.64 eA-3
Q151 1.006 0.545 0.801 !       0.64 eA-3
Q152 0.316 0.078 0.765 !       0.64 eA-3
Q153 0.725 0.627 0.505 !       0.64 eA-3
Q154 0.785 0.269 0.696 !       0.64 eA-3
Q155 0.658 0.639 0.209 !       0.64 eA-3
Q156 0.397 0.956 0.321 !       0.64 eA-3
Q157 0.104 0.156 0.694 !       0.63 eA-3
Q158 0.835 0.527 0.545 !       0.63 eA-3
Q159 0.625 0.561 0.532 !       0.63 eA-3
Q160 0.907 0.120 0.788 !       0.62 eA-3
Q161 0.733 0.641 0.702 !       0.62 eA-3
Q162 0.867 0.625 0.688 !       0.61 eA-3
Q163 0.867 0.625 0.663 !       0.61 eA-3
Q164 0.149 0.136 0.788 !       0.61 eA-3
Q165 0.717 0.433 0.695 !       0.61 eA-3
Q166 0.124 0.937 0.078 !       0.61 eA-3
Q167 0.185 0.042 0.579 !       0.61 eA-3
Q168 0.132 0.921 0.055 !       0.61 eA-3
Q169 0.930 0.424 0.211 !       0.61 eA-3
Q170 0.229 0.892 0.080 !       0.61 eA-3
Q171 0.816 0.421 0.017 !       0.61 eA-3
Q172 0.853 0.581 0.869 !       0.60 eA-3
Q173 0.302 0.062 0.422 !       0.60 eA-3
Q174 0.601 0.456 0.120 !       0.60 eA-3
Q175 0.581 0.498 0.287 !       0.60 eA-3
Q176 0.400 0.954 0.485 !       0.60 eA-3
Q177 0.724 0.326 0.104 !       0.60 eA-3
Q178 0.069 0.065 0.578 !       0.59 eA-3
Q179 0.815 0.422 0.287 !       0.59 eA-3
Q180 0.567 0.424 0.328 !       0.59 eA-3
Q181 1.013 0.187 0.790 !       0.59 eA-3
Q182 0.499 0.230 0.349 !       0.58 eA-3
Q183 0.960 0.299 0.790 !       0.58 eA-3
Q184 0.304 0.017 0.040 !       0.58 eA-3
Q185 0.228 0.958 0.467 !       0.58 eA-3
Q186 0.910 0.424 0.572 !       0.58 eA-3
Q187 0.494 0.545 0.304 !       0.58 eA-3
Q188 0.129 0.735 0.736 !       0.57 eA-3
Q189 0.269 0.861 0.336 !       0.57 eA-3
Q190 0.710 0.605 0.000 !       0.57 eA-3
Q191 0.327 0.047 0.640 !       0.57 eA-3
Q192 0.267 0.166 0.748 !       0.57 eA-3
Q193 0.185 0.073 0.499 !       0.57 eA-3
Q194 0.912 0.466 0.599 !       0.57 eA-3
Q195 0.715 0.629 0.560 !       0.57 eA-3
Q196 0.692 0.635 0.000 !       0.57 eA-3
Q197 0.098 0.763 0.797 !       0.57 eA-3
Q198 0.236 0.987 0.622 !       0.57 eA-3
Q199 0.215 0.972 0.328 !       0.56 eA-3
;
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 0.250 0.756 0.247 9 7 ' '
2 0.250 0.244 0.747 9 8 ' '
3 0.750 0.256 0.253 9 8 ' '
4 0.750 0.744 0.753 9 7 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.978(14)
2 0.022(14)

####################################################################### 
# 
# 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_mo_wc_26_d_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2092896'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Eu4 N18 O52 S6, 6(H2 O)'
_chemical_formula_sum            'C60 H68 Eu4 N18 O58 S6'
_chemical_formula_weight         2769.52
_chemical_absolute_configuration unk
_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'
Eu Eu -0.1578 3.6682 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4163(4)
_cell_length_b                   17.0714(9)
_cell_length_c                   31.8351(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4574.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8137.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.454
_exptl_crystal_size_min          0.356
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            72487
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9208
_reflns_number_total             9364
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.006(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+7.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.994(13)
 0.006(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O27(H27A,H27B), O28(H28C,H28D), O03V(H03A,H03B)
3.b Rotating group:
 O18(H18A,H18B), O4(H4A,H4B), O17(H17A,H17B), O5(H5A,H5B), O6(H6A,H6B)
3.c Ternary CH refined with riding coordinates:
 N7(H7), N4(H4), C9(H9), C19(H19), C27(H27), C29(H29)
3.d Secondary CH2 refined with riding coordinates:
 C18(H18C,H18D), C28(H28B,H28A)
3.e Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C23(H23), C3(H3), C13(H13), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Eu2 Eu 0.27768(4) -0.01111(2) 0.07596(2) 0.00951(9) Uani 1 1 d . . . . .
Eu1 Eu 0.17558(4) -0.19423(2) -0.09688(2) 0.01146(9) Uani 1 1 d . . . . .
S2 S -0.2030(2) 0.04723(13) -0.00842(7) 0.0224(4) Uani 1 1 d . . . . .
S3 S 0.7262(3) 0.02837(12) 0.17342(7) 0.0232(4) Uani 1 1 d . . . . .
S1 S -0.1092(3) -0.06121(13) -0.21970(7) 0.0240(5) Uani 1 1 d . . . . .
O12 O 0.0830(7) 0.0536(3) 0.11279(17) 0.0165(11) Uani 1 1 d . . . . .
O18 O 0.4436(6) -0.0022(4) 0.01445(18) 0.0211(12) Uani 1 1 d . . . . .
H18A H 0.457602 -0.045816 -0.006150 0.032 Uiso 1 1 d GR . . . .
H18B H 0.545479 -0.008163 0.021281 0.032 Uiso 1 1 d GR . . . .
O13 O 0.3757(7) 0.1164(3) 0.07696(17) 0.0162(11) Uani 1 1 d . . . . .
O11 O -0.3197(7) -0.2423(4) -0.1322(2) 0.0247(13) Uani 1 1 d . . . . .
O4 O 0.3791(7) -0.2103(4) -0.14893(19) 0.0245(13) Uani 1 1 d . . . . .
H4A H 0.393967 -0.226999 -0.174711 0.037 Uiso 1 1 d GR . . . .
H4B H 0.481767 -0.212978 -0.137161 0.037 Uiso 1 1 d GR . . . .
O3 O 0.0870(7) -0.1369(3) -0.03453(17) 0.0180(12) Uani 1 1 d . . . . .
O16 O 0.6091(7) -0.1854(3) 0.13198(16) 0.0164(11) Uani 1 1 d . . . . .
O14 O 0.1587(7) -0.1024(3) 0.02974(16) 0.0151(11) Uani 1 1 d . . . . .
O1 O 0.2385(7) -0.0643(3) -0.11002(16) 0.0173(11) Uani 1 1 d . . . . .
O15 O 0.4904(7) -0.1025(3) 0.08775(16) 0.0175(12) Uani 1 1 d . . . . .
O17 O 0.1392(7) -0.1038(3) 0.12082(18) 0.0208(13) Uani 1 1 d . . . . .
H17A H 0.112700 -0.081167 0.144780 0.031 Uiso 1 1 d GR . . . .
H17B H 0.201329 -0.144297 0.126249 0.031 Uiso 1 1 d GR . . . .
O8 O 0.6939(8) 0.0102(5) -0.1257(2) 0.0411(18) Uani 1 1 d . . . . .
O7 O 0.5088(8) -0.0024(4) -0.0792(2) 0.0361(16) Uani 1 1 d . . . . .
O2 O -0.1055(6) -0.1953(3) -0.09851(16) 0.0171(10) Uani 1 1 d . . . . .
O19 O 0.1406(9) 0.1278(4) 0.1849(2) 0.0348(17) Uani 1 1 d . . . . .
O5 O 0.2120(9) -0.3018(4) -0.04903(17) 0.0284(13) Uani 1 1 d . . . . .
H5A H 0.187293 -0.287347 -0.022764 0.043 Uiso 1 1 d GR . . . .
H5B H 0.255375 -0.317714 -0.029842 0.043 Uiso 1 1 d GR . . . .
O9 O 0.5582(9) 0.1055(5) -0.2616(2) 0.0437(19) Uani 1 1 d . . . . .
O24 O 0.1551(8) 0.3286(4) 0.0855(2) 0.0285(14) Uani 1 1 d . . . . .
O23 O 0.2421(8) 0.2424(4) 0.04184(18) 0.0266(14) Uani 1 1 d . . . . .
O22 O -0.3939(7) 0.3011(4) 0.04595(19) 0.0253(13) Uani 1 1 d . . . . .
O6 O 0.4208(7) -0.1658(4) -0.0593(2) 0.0251(13) Uani 1 1 d . . . . .
H6A H 0.463241 -0.187651 -0.031731 0.038 Uiso 1 1 d GR . . . .
H6B H 0.431399 -0.114730 -0.056012 0.038 Uiso 1 1 d GR . . . .
O10 O 0.3469(9) 0.0595(5) -0.2915(2) 0.0358(17) Uani 1 1 d . . . . .
O25 O 0.4317(12) 0.3765(5) 0.2129(3) 0.051(2) Uani 1 1 d . . . . .
O21 O -0.3026(9) 0.3637(3) 0.1004(2) 0.0339(15) Uani 1 1 d . . . . .
O26 O 0.6084(11) 0.2945(4) 0.2355(2) 0.046(2) Uani 1 1 d . . . . .
O20 O -0.0154(13) 0.2182(6) 0.2022(3) 0.067(3) Uani 1 1 d . . . . .
N2 N 0.5537(9) 0.0036(5) -0.1161(2) 0.0228(15) Uani 1 1 d . . . . .
N1 N 0.0476(8) -0.1571(4) -0.1698(2) 0.0135(13) Uani 1 1 d . . . . .
N5 N 0.0382(9) 0.1734(5) 0.1767(2) 0.0252(17) Uani 1 1 d . . . . .
N7 N 0.4262(7) 0.0023(4) 0.14732(19) 0.0118(12) Uani 1 1 d . . . . .
H7 H 0.354157 0.025300 0.169060 0.014 Uiso 1 1 calc R . . . .
N4 N 0.0978(7) 0.0501(4) 0.01815(19) 0.0107(12) Uani 1 1 d . . . . .
H4 H 0.132477 0.104585 0.011242 0.013 Uiso 1 1 calc R . . . .
N8 N 0.2417(8) 0.2731(4) 0.0770(2) 0.0204(14) Uani 1 1 d . . . . .
N3 N 0.4317(9) 0.0692(5) -0.2601(2) 0.0273(17) Uani 1 1 d . . . . .
N6 N -0.3067(8) 0.3056(4) 0.0764(2) 0.0207(14) Uani 1 1 d . . . . .
N9 N 0.5073(11) 0.3146(5) 0.2104(2) 0.0320(19) Uani 1 1 d . . . . .
C11 C -0.0072(9) 0.1123(4) 0.1055(2) 0.0135(15) Uani 1 1 d . . . . .
C9 C -0.1114(9) -0.1943(5) -0.1744(2) 0.0158(15) Uani 1 1 d . . . . .
H9 H -0.096265 -0.245542 -0.189070 0.019 Uiso 1 1 calc R . . . .
C30 C 0.5346(9) -0.1246(4) 0.1241(2) 0.0105(14) Uani 1 1 d . . . . .
C16 C -0.0891(9) 0.1174(5) 0.0659(2) 0.0144(15) Uani 1 1 d . . . . .
C10 C -0.1857(9) -0.2112(4) -0.1318(2) 0.0153(15) Uani 1 1 d . . . . .
C18 C -0.0544(9) 0.0149(5) -0.0456(2) 0.0177(15) Uani 1 1 d . . . . .
H18C H -0.089048 -0.033727 -0.059782 0.021 Uiso 1 1 calc R . . . .
H18D H -0.035258 0.055681 -0.067100 0.021 Uiso 1 1 calc R . . . .
C19 C 0.0976(8) 0.0001(5) -0.0197(2) 0.0129(14) Uani 1 1 d . . . . .
H19 H 0.191154 0.014920 -0.037326 0.015 Uiso 1 1 calc R . . . .
C12 C -0.0344(9) 0.1739(5) 0.1343(2) 0.0179(16) Uani 1 1 d . . . . .
C20 C 0.1155(9) -0.0869(5) -0.0072(2) 0.0145(15) Uani 1 1 d . . . . .
C28 C 0.6286(10) -0.0602(5) 0.1911(2) 0.0171(16) Uani 1 1 d . . . . .
H28B H 0.702869 -0.105125 0.189885 0.021 Uiso 1 1 calc R . . . .
H28A H 0.591065 -0.054062 0.220354 0.021 Uiso 1 1 calc R . . . .
C27 C 0.5620(9) 0.0565(4) 0.1387(2) 0.0133(15) Uani 1 1 d . . . . .
H27 H 0.597377 0.047026 0.109195 0.016 Uiso 1 1 calc R . . . .
C29 C 0.4891(9) -0.0735(4) 0.1617(2) 0.0122(14) Uani 1 1 d . . . . .
H29 H 0.403575 -0.100970 0.177761 0.015 Uiso 1 1 calc R . . . .
C22 C 0.3452(9) 0.2425(4) 0.1092(2) 0.0156(15) Uani 1 1 d . . . . .
C15 C -0.1853(9) 0.1807(5) 0.0574(2) 0.0159(15) Uani 1 1 d . . . . .
H15 H -0.240208 0.183533 0.031392 0.019 Uiso 1 1 calc R . . . .
C26 C 0.5046(9) 0.1391(4) 0.1413(2) 0.0133(15) Uani 1 1 d . . . . .
C7 C 0.0262(10) -0.0714(5) -0.1750(3) 0.0182(16) Uani 1 1 d . . . . .
C21 C 0.4055(9) 0.1640(4) 0.1067(2) 0.0114(14) Uani 1 1 d . . . . .
C14 C -0.2029(9) 0.2403(4) 0.0866(2) 0.0142(15) Uani 1 1 d . . . . .
C17 C -0.0646(9) 0.0496(5) 0.0359(2) 0.0150(15) Uani 1 1 d . . . . .
C25 C 0.5381(9) 0.1878(5) 0.1742(2) 0.0156(15) Uani 1 1 d . . . . .
H25 H 0.605726 0.170712 0.196221 0.019 Uiso 1 1 calc R . . . .
C23 C 0.3754(10) 0.2904(5) 0.1433(3) 0.0195(17) Uani 1 1 d . . . . .
H23 H 0.330169 0.341358 0.144836 0.023 Uiso 1 1 calc R . . . .
C6 C 0.1837(10) -0.0326(4) -0.1803(2) 0.0169(16) Uani 1 1 d . . . . .
C1 C 0.2861(10) -0.0312(4) -0.1437(2) 0.0140(14) Uani 1 1 d . . . . .
C4 C 0.3836(11) 0.0352(5) -0.2206(3) 0.0221(18) Uani 1 1 d . . . . .
C3 C 0.4860(10) 0.0369(5) -0.1871(3) 0.0189(17) Uani 1 1 d . . . . .
H3 H 0.588202 0.060011 -0.189759 0.023 Uiso 1 1 calc R . . . .
C2 C 0.4375(9) 0.0044(5) -0.1493(2) 0.0175(16) Uani 1 1 d . . . . .
C13 C -0.1303(9) 0.2377(5) 0.1250(3) 0.0174(16) Uani 1 1 d . . . . .
H13 H -0.145300 0.278552 0.144831 0.021 Uiso 1 1 calc R . . . .
C5 C 0.2332(9) 0.0008(5) -0.2176(2) 0.0200(16) Uani 1 1 d . . . . .
H5 H 0.164670 0.000389 -0.241288 0.024 Uiso 1 1 calc R . . . .
C8 C -0.2284(11) -0.1439(5) -0.2014(3) 0.0234(18) Uani 1 1 d . . . . .
C24 C 0.4720(11) 0.2633(5) 0.1752(3) 0.0200(17) Uani 1 1 d . . . . .
O27 O 0.1918(8) 0.7346(3) 0.03273(18) 0.0217(13) Uani 1 1 d . . . . .
H27A H 0.254988 0.717145 0.052283 0.033 Uiso 1 1 d G . . . .
H27B H 0.165762 0.782782 0.038226 0.033 Uiso 1 1 d G . . . .
O28 O 0.9317(8) 0.3587(4) 0.0150(2) 0.0283(15) Uani 1 1 d . . . . .
H28C H 1.024979 0.353506 0.026367 0.043 Uiso 1 1 d G . . . .
H28D H 0.925824 0.329268 -0.007344 0.043 Uiso 1 1 d G . . . .
O03V O 0.2135(10) 0.2380(5) 0.2696(2) 0.0432(18) Uani 1 1 d . . . . .
H03A H 0.165771 0.287090 0.266773 0.065 Uiso 1 1 d G . . . .
H03B H 0.143613 0.261891 0.254082 0.065 Uiso 1 1 d G . . . .
H17 H -0.089(9) 0.002(5) 0.053(3) 0.006(18) Uiso 1 1 d . . . . .
H7A H -0.012(9) -0.059(5) -0.148(3) 0.003(18) Uiso 1 1 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
Eu2 O12 2.298(5) . ?
Eu2 O18 2.410(5) . ?
Eu2 O13 2.328(5) . ?
Eu2 O14 2.365(5) . ?
Eu2 O15 2.404(5) . ?
Eu2 O17 2.429(6) . ?
Eu2 N7 2.603(6) . ?
Eu2 N4 2.602(6) . ?
Eu1 O4 2.399(6) . ?
Eu1 O3 2.335(5) . ?
Eu1 O16 2.405(5) 3_445 ?
Eu1 O1 2.318(5) . ?
Eu1 O2 2.366(5) . ?
Eu1 O5 2.406(6) . ?
Eu1 O6 2.434(6) . ?
Eu1 N1 2.637(6) . ?
S2 C18 1.808(8) . ?
S2 C17 1.830(8) . ?
S3 C28 1.810(8) . ?
S3 C27 1.833(8) . ?
S1 C7 1.833(8) . ?
S1 C8 1.828(9) . ?
O12 C11 1.279(9) . ?
O13 C21 1.274(9) . ?
O11 C10 1.246(10) . ?
O3 C20 1.241(9) . ?
O16 C30 1.237(9) . ?
O14 C20 1.260(9) . ?
O1 C1 1.276(9) . ?
O15 C30 1.274(9) . ?
O8 N2 1.224(10) . ?
O7 N2 1.238(9) . ?
O2 C10 1.285(9) . ?
O19 N5 1.190(10) . ?
O9 N3 1.232(10) . ?
O24 N8 1.225(9) . ?
O23 N8 1.237(9) . ?
O22 N6 1.219(9) . ?
O10 N3 1.239(10) . ?
O25 N9 1.236(12) . ?
O21 N6 1.252(9) . ?
O26 N9 1.218(11) . ?
O20 N5 1.203(11) . ?
N2 C2 1.439(10) . ?
N1 C9 1.488(10) . ?
N1 C7 1.483(10) . ?
N5 C12 1.480(11) . ?
N7 C27 1.495(9) . ?
N7 C29 1.472(9) . ?
N4 C19 1.476(9) . ?
N4 C17 1.479(10) . ?
N8 C22 1.442(10) . ?
N3 C4 1.442(11) . ?
N6 C14 1.452(9) . ?
N9 C24 1.453(11) . ?
C11 C16 1.441(10) . ?
C11 C12 1.415(11) . ?
C9 C10 1.520(11) . ?
C9 C8 1.565(11) . ?
C30 C29 1.529(10) . ?
C16 C15 1.377(11) . ?
C16 C17 1.515(11) . ?
C18 C19 1.542(10) . ?
C19 C20 1.544(11) . ?
C12 C13 1.387(12) . ?
C28 C29 1.518(10) . ?
C27 C26 1.493(11) . ?
C22 C21 1.435(10) . ?
C22 C23 1.384(11) . ?
C15 C14 1.385(11) . ?
C26 C21 1.444(10) . ?
C26 C25 1.367(11) . ?
C7 C6 1.492(11) . ?
C14 C13 1.367(11) . ?
C25 C24 1.404(12) . ?
C23 C24 1.379(12) . ?
C6 C1 1.450(11) . ?
C6 C5 1.380(11) . ?
C1 C2 1.423(11) . ?
C4 C3 1.372(12) . ?
C4 C5 1.399(12) . ?
C3 C2 1.388(11) . ?

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
O12 Eu2 O18 142.9(2) . . ?
O12 Eu2 O13 78.3(2) . . ?
O12 Eu2 O14 109.4(2) . . ?
O12 Eu2 O15 139.76(18) . . ?
O12 Eu2 O17 70.8(2) . . ?
O12 Eu2 N7 81.65(19) . . ?
O12 Eu2 N4 75.70(19) . . ?
O18 Eu2 O17 142.8(2) . . ?
O18 Eu2 N7 115.18(19) . . ?
O18 Eu2 N4 74.76(19) . . ?
O13 Eu2 O18 75.3(2) . . ?
O13 Eu2 O14 140.75(18) . . ?
O13 Eu2 O15 109.91(19) . . ?
O13 Eu2 O17 140.4(2) . . ?
O13 Eu2 N7 74.66(19) . . ?
O13 Eu2 N4 80.83(19) . . ?
O14 Eu2 O18 77.4(2) . . ?
O14 Eu2 O15 89.14(19) . . ?
O14 Eu2 O17 74.55(18) . . ?
O14 Eu2 N7 143.54(19) . . ?
O14 Eu2 N4 65.04(19) . . ?
O15 Eu2 O18 74.69(19) . . ?
O15 Eu2 O17 81.0(2) . . ?
O15 Eu2 N7 64.11(18) . . ?
O15 Eu2 N4 143.53(18) . . ?
O17 Eu2 N7 76.99(19) . . ?
O17 Eu2 N4 113.5(2) . . ?
N4 Eu2 N7 149.46(19) . . ?
O4 Eu1 O16 75.4(2) . 3_445 ?
O4 Eu1 O5 105.0(2) . . ?
O4 Eu1 O6 75.9(2) . . ?
O4 Eu1 N1 73.2(2) . . ?
O3 Eu1 O4 149.7(2) . . ?
O3 Eu1 O16 132.73(19) . 3_445 ?
O3 Eu1 O2 72.7(2) . . ?
O3 Eu1 O5 79.8(2) . . ?
O3 Eu1 O6 76.7(2) . . ?
O3 Eu1 N1 121.2(2) . . ?
O16 Eu1 O5 70.81(19) 3_445 . ?
O16 Eu1 O6 126.6(2) 3_445 . ?
O16 Eu1 N1 72.62(19) 3_445 . ?
O1 Eu1 O4 79.7(2) . . ?
O1 Eu1 O3 79.96(19) . . ?
O1 Eu1 O16 141.89(18) . 3_445 ?
O1 Eu1 O2 103.4(2) . . ?
O1 Eu1 O5 144.64(19) . . ?
O1 Eu1 O6 72.8(2) . . ?
O1 Eu1 N1 72.83(19) . . ?
O2 Eu1 O4 134.26(19) . . ?
O2 Eu1 O16 75.57(19) . 3_445 ?
O2 Eu1 O5 97.8(2) . . ?
O2 Eu1 O6 149.3(2) . . ?
O2 Eu1 N1 64.80(19) . . ?
O5 Eu1 O6 74.5(2) . . ?
O5 Eu1 N1 142.5(2) . . ?
O6 Eu1 N1 137.0(2) . . ?
C18 S2 C17 94.0(4) . . ?
C28 S3 C27 93.6(4) . . ?
C8 S1 C7 91.1(4) . . ?
C11 O12 Eu2 135.0(5) . . ?
C21 O13 Eu2 132.6(5) . . ?
C20 O3 Eu1 145.2(5) . . ?
C30 O16 Eu1 137.8(5) . 3_545 ?
C20 O14 Eu2 124.4(5) . . ?
C1 O1 Eu1 130.3(5) . . ?
C30 O15 Eu2 123.5(5) . . ?
C10 O2 Eu1 123.0(5) . . ?
O8 N2 O7 122.6(7) . . ?
O8 N2 C2 118.1(7) . . ?
O7 N2 C2 119.3(7) . . ?
C9 N1 Eu1 110.5(4) . . ?
C7 N1 Eu1 112.5(5) . . ?
C7 N1 C9 107.5(6) . . ?
O19 N5 O20 122.7(8) . . ?
O19 N5 C12 120.2(7) . . ?
O20 N5 C12 117.1(8) . . ?
C27 N7 Eu2 105.2(4) . . ?
C29 N7 Eu2 111.5(4) . . ?
C29 N7 C27 109.0(6) . . ?
C19 N4 Eu2 110.2(4) . . ?
C19 N4 C17 107.9(5) . . ?
C17 N4 Eu2 105.4(4) . . ?
O24 N8 O23 121.8(7) . . ?
O24 N8 C22 119.0(7) . . ?
O23 N8 C22 119.2(7) . . ?
O9 N3 O10 122.3(8) . . ?
O9 N3 C4 118.6(8) . . ?
O10 N3 C4 119.1(7) . . ?
O22 N6 O21 123.5(7) . . ?
O22 N6 C14 119.4(7) . . ?
O21 N6 C14 117.1(7) . . ?
O25 N9 C24 117.4(8) . . ?
O26 N9 O25 123.9(8) . . ?
O26 N9 C24 118.8(8) . . ?
O12 C11 C16 119.4(7) . . ?
O12 C11 C12 124.1(7) . . ?
C12 C11 C16 116.5(7) . . ?
N1 C9 C10 111.4(6) . . ?
N1 C9 C8 112.6(6) . . ?
C10 C9 C8 109.6(7) . . ?
O16 C30 O15 125.5(7) . . ?
O16 C30 C29 116.6(6) . . ?
O15 C30 C29 118.0(6) . . ?
C11 C16 C17 116.1(7) . . ?
C15 C16 C11 120.0(7) . . ?
C15 C16 C17 123.9(7) . . ?
O11 C10 O2 125.0(7) . . ?
O11 C10 C9 116.3(7) . . ?
O2 C10 C9 118.6(7) . . ?
C19 C18 S2 105.9(5) . . ?
N4 C19 C18 110.0(6) . . ?
N4 C19 C20 110.3(6) . . ?
C18 C19 C20 112.1(6) . . ?
C11 C12 N5 121.3(7) . . ?
C13 C12 N5 116.1(7) . . ?
C13 C12 C11 122.6(7) . . ?
O3 C20 O14 124.4(7) . . ?
O3 C20 C19 117.6(7) . . ?
O14 C20 C19 117.9(6) . . ?
C29 C28 S3 106.5(5) . . ?
N7 C27 S3 107.7(5) . . ?
C26 C27 S3 117.3(6) . . ?
C26 C27 N7 109.1(6) . . ?
N7 C29 C30 110.4(6) . . ?
N7 C29 C28 109.8(6) . . ?
C28 C29 C30 111.9(6) . . ?
C21 C22 N8 120.9(7) . . ?
C23 C22 N8 117.0(7) . . ?
C23 C22 C21 122.0(7) . . ?
C16 C15 C14 120.6(7) . . ?
C21 C26 C27 115.1(7) . . ?
C25 C26 C27 123.3(7) . . ?
C25 C26 C21 121.5(7) . . ?
N1 C7 S1 104.8(5) . . ?
N1 C7 C6 110.1(7) . . ?
C6 C7 S1 114.9(6) . . ?
O13 C21 C22 124.5(7) . . ?
O13 C21 C26 119.5(7) . . ?
C22 C21 C26 116.0(7) . . ?
C15 C14 N6 118.6(7) . . ?
C13 C14 N6 119.6(7) . . ?
C13 C14 C15 121.8(7) . . ?
N4 C17 S2 107.1(5) . . ?
N4 C17 C16 111.2(6) . . ?
C16 C17 S2 114.6(5) . . ?
C26 C25 C24 119.6(7) . . ?
C24 C23 C22 119.1(7) . . ?
C1 C6 C7 116.2(7) . . ?
C5 C6 C7 123.4(7) . . ?
C5 C6 C1 120.4(7) . . ?
O1 C1 C6 118.9(7) . . ?
O1 C1 C2 125.1(7) . . ?
C2 C1 C6 116.0(6) . . ?
C3 C4 N3 119.5(8) . . ?
C3 C4 C5 121.5(7) . . ?
C5 C4 N3 119.0(8) . . ?
C4 C3 C2 118.8(7) . . ?
C1 C2 N2 120.8(7) . . ?
C3 C2 N2 116.2(7) . . ?
C3 C2 C1 122.9(7) . . ?
C14 C13 C12 118.6(7) . . ?
C6 C5 C4 120.4(7) . . ?
C9 C8 S1 104.7(6) . . ?
C25 C24 N9 119.3(8) . . ?
C23 C24 N9 119.0(8) . . ?
C23 C24 C25 121.7(7) . . ?

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
Eu2 O12 C11 C16 46.5(10) . . . . ?
Eu2 O12 C11 C12 -134.1(7) . . . . ?
Eu2 O13 C21 C22 -127.0(7) . . . . ?
Eu2 O13 C21 C26 52.1(10) . . . . ?
Eu2 O14 C20 O3 162.9(6) . . . . ?
Eu2 O14 C20 C19 -16.6(9) . . . . ?
Eu2 O15 C30 O16 158.6(6) . . . . ?
Eu2 O15 C30 C29 -19.8(9) . . . . ?
Eu2 N7 C27 S3 -148.6(3) . . . . ?
Eu2 N7 C27 C26 83.0(6) . . . . ?
Eu2 N7 C29 C30 31.8(7) . . . . ?
Eu2 N7 C29 C28 155.7(5) . . . . ?
Eu2 N4 C19 C18 156.4(5) . . . . ?
Eu2 N4 C19 C20 32.3(6) . . . . ?
Eu2 N4 C17 S2 -154.1(3) . . . . ?
Eu2 N4 C17 C16 80.0(6) . . . . ?
Eu1 O3 C20 O14 -108.6(10) . . . . ?
Eu1 O3 C20 C19 71.0(11) . . . . ?
Eu1 O16 C30 O15 -14.4(12) 3_545 . . . ?
Eu1 O16 C30 C29 164.0(5) 3_545 . . . ?
Eu1 O1 C1 C6 61.6(9) . . . . ?
Eu1 O1 C1 C2 -115.0(7) . . . . ?
Eu1 O2 C10 O11 150.1(6) . . . . ?
Eu1 O2 C10 C9 -27.3(9) . . . . ?
Eu1 N1 C9 C10 25.1(7) . . . . ?
Eu1 N1 C9 C8 148.6(5) . . . . ?
Eu1 N1 C7 S1 -165.3(3) . . . . ?
Eu1 N1 C7 C6 70.7(7) . . . . ?
S2 C18 C19 N4 -27.3(7) . . . . ?
S2 C18 C19 C20 95.8(6) . . . . ?
S3 C28 C29 N7 -32.1(7) . . . . ?
S3 C28 C29 C30 90.9(6) . . . . ?
S3 C27 C26 C21 164.8(5) . . . . ?
S3 C27 C26 C25 -17.0(10) . . . . ?
S1 C7 C6 C1 172.7(6) . . . . ?
S1 C7 C6 C5 -7.4(11) . . . . ?
O12 C11 C16 C15 -179.4(7) . . . . ?
O12 C11 C16 C17 1.9(10) . . . . ?
O12 C11 C12 N5 -1.9(12) . . . . ?
O12 C11 C12 C13 178.5(7) . . . . ?
O16 C30 C29 N7 170.4(6) . . . . ?
O16 C30 C29 C28 47.7(9) . . . . ?
O1 C1 C2 N2 1.6(12) . . . . ?
O1 C1 C2 C3 177.4(8) . . . . ?
O15 C30 C29 N7 -11.1(9) . . . . ?
O15 C30 C29 C28 -133.7(7) . . . . ?
O8 N2 C2 C1 156.1(9) . . . . ?
O8 N2 C2 C3 -20.0(12) . . . . ?
O7 N2 C2 C1 -25.0(12) . . . . ?
O7 N2 C2 C3 158.9(8) . . . . ?
O19 N5 C12 C11 12.0(12) . . . . ?
O19 N5 C12 C13 -168.4(8) . . . . ?
O9 N3 C4 C3 -6.7(13) . . . . ?
O9 N3 C4 C5 173.7(9) . . . . ?
O24 N8 C22 C21 157.9(7) . . . . ?
O24 N8 C22 C23 -18.4(11) . . . . ?
O23 N8 C22 C21 -21.6(11) . . . . ?
O23 N8 C22 C23 162.1(7) . . . . ?
O22 N6 C14 C15 11.2(10) . . . . ?
O22 N6 C14 C13 -166.3(7) . . . . ?
O10 N3 C4 C3 171.7(9) . . . . ?
O10 N3 C4 C5 -7.9(13) . . . . ?
O25 N9 C24 C25 -171.1(9) . . . . ?
O25 N9 C24 C23 9.5(13) . . . . ?
O21 N6 C14 C15 -169.9(7) . . . . ?
O21 N6 C14 C13 12.6(10) . . . . ?
O26 N9 C24 C25 8.8(13) . . . . ?
O26 N9 C24 C23 -170.6(9) . . . . ?
O20 N5 C12 C11 -164.9(10) . . . . ?
O20 N5 C12 C13 14.7(13) . . . . ?
N1 C9 C10 O11 179.8(6) . . . . ?
N1 C9 C10 O2 -2.5(10) . . . . ?
N1 C9 C8 S1 4.3(8) . . . . ?
N1 C7 C6 C1 -69.3(9) . . . . ?
N1 C7 C6 C5 110.6(9) . . . . ?
N5 C12 C13 C14 -178.8(7) . . . . ?
N7 C27 C26 C21 -72.4(8) . . . . ?
N7 C27 C26 C25 105.8(8) . . . . ?
N4 C19 C20 O3 166.5(6) . . . . ?
N4 C19 C20 O14 -13.9(9) . . . . ?
N8 C22 C21 O13 0.7(11) . . . . ?
N8 C22 C21 C26 -178.4(7) . . . . ?
N8 C22 C23 C24 179.2(7) . . . . ?
N3 C4 C3 C2 179.7(8) . . . . ?
N3 C4 C5 C6 179.7(8) . . . . ?
N6 C14 C13 C12 178.6(7) . . . . ?
C11 C16 C15 C14 0.8(11) . . . . ?
C11 C16 C17 S2 167.0(6) . . . . ?
C11 C16 C17 N4 -71.4(8) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C9 N1 C7 S1 -43.3(7) . . . . ?
C9 N1 C7 C6 -167.4(6) . . . . ?
C16 C11 C12 N5 177.6(7) . . . . ?
C16 C11 C12 C13 -2.0(11) . . . . ?
C16 C15 C14 N6 -179.5(7) . . . . ?
C16 C15 C14 C13 -2.1(11) . . . . ?
C10 C9 C8 S1 128.9(6) . . . . ?
C18 S2 C17 N4 17.7(6) . . . . ?
C18 S2 C17 C16 141.5(6) . . . . ?
C18 C19 C20 O3 43.6(9) . . . . ?
C18 C19 C20 O14 -136.8(7) . . . . ?
C19 N4 C17 S2 -36.4(7) . . . . ?
C19 N4 C17 C16 -162.2(6) . . . . ?
C12 C11 C16 C15 1.2(11) . . . . ?
C12 C11 C16 C17 -177.6(7) . . . . ?
C28 S3 C27 N7 8.8(6) . . . . ?
C28 S3 C27 C26 132.3(6) . . . . ?
C27 S3 C28 C29 12.7(6) . . . . ?
C27 N7 C29 C30 -83.9(7) . . . . ?
C27 N7 C29 C28 40.0(8) . . . . ?
C27 C26 C21 O13 -1.0(10) . . . . ?
C27 C26 C21 C22 178.2(6) . . . . ?
C27 C26 C25 C24 -176.5(7) . . . . ?
C29 N7 C27 S3 -28.9(7) . . . . ?
C29 N7 C27 C26 -157.3(6) . . . . ?
C22 C23 C24 N9 178.2(8) . . . . ?
C22 C23 C24 C25 -1.2(13) . . . . ?
C15 C16 C17 S2 -11.7(10) . . . . ?
C15 C16 C17 N4 109.9(8) . . . . ?
C15 C14 C13 C12 1.2(11) . . . . ?
C26 C25 C24 N9 179.6(8) . . . . ?
C26 C25 C24 C23 -1.0(13) . . . . ?
C7 S1 C8 C9 -25.1(6) . . . . ?
C7 N1 C9 C10 -98.1(7) . . . . ?
C7 N1 C9 C8 25.4(9) . . . . ?
C7 C6 C1 O1 1.7(10) . . . . ?
C7 C6 C1 C2 178.6(7) . . . . ?
C7 C6 C5 C4 -179.0(8) . . . . ?
C21 C22 C23 C24 2.9(12) . . . . ?
C21 C26 C25 C24 1.6(12) . . . . ?
C17 S2 C18 C19 5.1(6) . . . . ?
C17 N4 C19 C18 41.8(8) . . . . ?
C17 N4 C19 C20 -82.3(7) . . . . ?
C17 C16 C15 C14 179.4(7) . . . . ?
C25 C26 C21 O13 -179.2(7) . . . . ?
C25 C26 C21 C22 0.0(11) . . . . ?
C23 C22 C21 O13 176.9(8) . . . . ?
C23 C22 C21 C26 -2.3(11) . . . . ?
C6 C1 C2 N2 -175.1(7) . . . . ?
C6 C1 C2 C3 0.7(11) . . . . ?
C1 C6 C5 C4 1.0(12) . . . . ?
C4 C3 C2 N2 176.3(8) . . . . ?
C4 C3 C2 C1 0.3(13) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C5 C6 C1 O1 -178.3(7) . . . . ?
C5 C6 C1 C2 -1.3(11) . . . . ?
C5 C4 C3 C2 -0.7(13) . . . . ?
C8 S1 C7 N1 40.5(6) . . . . ?
C8 S1 C7 C6 161.4(7) . . . . ?
C8 C9 C10 O11 54.5(9) . . . . ?
C8 C9 C10 O2 -127.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.994(13)
2 0.006(13)

####################################################################### 
# 
# 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_mo_wcl28_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2116474'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 N9 O26 S3 Tb2, 3(H2 O)'
_chemical_formula_sum            'C30 H37 N9 O29 S3 Tb2'
_chemical_formula_weight         1401.70
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4028(7)
_cell_length_b                   17.0704(15)
_cell_length_c                   31.728(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4551.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.330
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            70190
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9240
_reflns_number_total             9307
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.424
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.378
_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)+(0.0501P)²+14.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.965(15)
 0.035(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
O16 \\sim O3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O3) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
4.a Free rotating group:
 O27(H27A,H27B), O28(H28C,H28D), O29(H29A,H29B)
4.b Rotating group:
 O18(H18A,H18B), O17(H17A,H17B), O6(H6A,H6B), O5(H5A,H5B), O4(H4A,H4B)
4.c Ternary CH refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), C9(H9), C19(H19), C7(H7A), C17(H17), C27(H27), C29(H29)
4.d Secondary CH2 refined with riding coordinates:
 C18(H18C,H18D), C28(H28A,H28B), C8(H8A,H8B)
4.e Aromatic/amide H refined with riding coordinates:
 C5(H5), C25(H25), C3(H3), C15(H15), C23(H23), C13(H13)
;
_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
Tb2 Tb 0.77680(5) 1.01161(2) 0.07581(2) 0.00780(11) Uani 1 1 d . . . . .
Tb1 Tb 0.67423(5) 1.19425(2) -0.09693(2) 0.00965(11) Uani 1 1 d . . . . .
S2 S 0.2991(3) 0.95287(16) -0.00907(8) 0.0196(5) Uani 1 1 d . . . . .
S3 S 1.2238(3) 0.97395(15) 0.17299(8) 0.0207(5) Uani 1 1 d . . . . .
S1 S 0.3915(3) 1.06135(16) -0.21978(8) 0.0212(5) Uani 1 1 d . . . . .
O12 O 0.5829(8) 0.9490(4) 0.1130(2) 0.0141(14) Uani 1 1 d . . . . .
O18 O 0.9464(8) 1.0024(4) 0.0161(2) 0.0200(15) Uani 1 1 d . . . . .
H18A H 1.054625 1.005659 0.018445 0.030 Uiso 1 1 d GR . . . .
H18B H 0.963775 0.969896 0.002672 0.030 Uiso 1 1 d GR . . . .
O3 O 0.5893(8) 1.1376(4) -0.0347(2) 0.0152(13) Uani 1 1 d . U . . .
O17 O 0.6380(9) 1.1038(4) 0.1197(2) 0.0165(15) Uani 1 1 d . . . . .
H17A H 0.655156 1.083130 0.144736 0.025 Uiso 1 1 d GR . . . .
H17B H 0.580637 1.109875 0.141596 0.025 Uiso 1 1 d GR . . . .
O8 O 1.1960(9) 0.9896(7) -0.1247(3) 0.039(2) Uani 1 1 d . . . . .
O16 O 1.1057(8) 1.1863(4) 0.1316(2) 0.0135(13) Uani 1 1 d . U . . .
O22 O 0.1071(9) 0.6996(5) 0.0464(2) 0.0231(16) Uani 1 1 d . . . . .
O6 O 0.9180(9) 1.1670(4) -0.0593(3) 0.0243(17) Uani 1 1 d . . . . .
H6A H 0.970204 1.210846 -0.054529 0.036 Uiso 1 1 d GR . . . .
H6B H 0.978777 1.135522 -0.074345 0.036 Uiso 1 1 d GR . . . .
O15 O 0.9849(8) 1.1036(4) 0.0874(2) 0.0149(14) Uani 1 1 d . . . . .
O13 O 0.8720(8) 0.8845(4) 0.0768(2) 0.0134(13) Uani 1 1 d . . . . .
O5 O 0.7088(11) 1.3005(4) -0.0491(2) 0.0254(17) Uani 1 1 d . . . . .
H5A H 0.703172 1.284022 -0.022184 0.038 Uiso 1 1 d GR . . . .
H5B H 0.632986 1.336795 -0.052847 0.038 Uiso 1 1 d GR . . . .
O2 O 0.3945(8) 1.1948(4) -0.0980(2) 0.0142(12) Uani 1 1 d . . . . .
O4 O 0.8770(9) 1.2129(5) -0.1480(2) 0.0224(16) Uani 1 1 d . . . . .
H4A H 0.862900 1.180374 -0.169168 0.034 Uiso 1 1 d GR . . . .
H4B H 0.970634 1.203949 -0.136628 0.034 Uiso 1 1 d GR . . . .
O21 O 0.1991(11) 0.6373(4) 0.1011(3) 0.0305(19) Uani 1 1 d . . . . .
O1 O 0.7401(8) 1.0657(4) -0.10988(19) 0.0140(13) Uani 1 1 d . . . . .
O7 O 1.0103(11) 1.0038(5) -0.0785(2) 0.035(2) Uani 1 1 d . . . . .
O11 O 0.1791(9) 1.2419(4) -0.1312(2) 0.0229(16) Uani 1 1 d . . . . .
O19 O 0.6422(11) 0.8752(5) 0.1855(3) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.8496(10) 0.9398(6) -0.2914(2) 0.032(2) Uani 1 1 d . . . . .
O23 O 0.7413(10) 0.7572(4) 0.0416(2) 0.0239(16) Uani 1 1 d . . . . .
O25 O 0.9376(15) 0.6238(5) 0.2127(3) 0.047(3) Uani 1 1 d . . . . .
O9 O 1.0633(11) 0.8956(6) -0.2607(3) 0.042(2) Uani 1 1 d . . . . .
O24 O 0.6541(9) 0.6716(4) 0.0857(2) 0.0265(17) Uani 1 1 d . . . . .
O26 O 1.1121(14) 0.7066(5) 0.2353(3) 0.042(2) Uani 1 1 d . . . . .
O20 O 0.4827(16) 0.7843(8) 0.2031(3) 0.060(4) Uani 1 1 d . . . . .
N1 N 0.5477(10) 1.1572(4) -0.1696(2) 0.0109(15) Uani 1 1 d . . . . .
H1 H 0.618747 1.176865 -0.192527 0.013 Uiso 1 1 calc R . . . .
N4 N 0.5998(9) 0.9508(4) 0.0181(2) 0.0074(14) Uani 1 1 d . . . . .
H4 H 0.634990 0.896261 0.011296 0.009 Uiso 1 1 calc R . . . .
N6 N 0.1943(10) 0.6945(5) 0.0769(3) 0.0199(17) Uani 1 1 d . . . . .
N7 N 0.9221(9) 0.9987(4) 0.1467(2) 0.0109(15) Uani 1 1 d . . . . .
H7 H 0.849553 0.975405 0.168256 0.013 Uiso 1 1 calc R . . . .
N2 N 1.0543(11) 0.9970(6) -0.1153(3) 0.0212(19) Uani 1 1 d . . . . .
N5 N 0.5380(11) 0.8292(6) 0.1771(3) 0.0215(19) Uani 1 1 d . . . . .
C9 C 0.3885(11) 1.1951(6) -0.1741(3) 0.0136(17) Uani 1 1 d . . . . .
H9 H 0.403657 1.246417 -0.188785 0.016 Uiso 1 1 calc R . . . .
N3 N 0.9343(11) 0.9306(6) -0.2599(3) 0.024(2) Uani 1 1 d . . . . .
N8 N 0.7410(10) 0.7270(5) 0.0769(3) 0.0181(17) Uani 1 1 d . . . . .
N9 N 1.0109(14) 0.6861(6) 0.2100(3) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.9727(13) 0.7370(6) 0.1750(3) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.6857(12) 1.0330(5) -0.1799(3) 0.0147(19) Uani 1 1 d . . . . .
C10 C 0.3150(11) 1.2111(5) -0.1313(3) 0.0127(18) Uani 1 1 d . . . . .
C5 C 0.7349(12) 0.9992(6) -0.2172(3) 0.020(2) Uani 1 1 d . . . . .
H5 H 0.665977 0.999664 -0.240982 0.024 Uiso 1 1 calc R . . . .
C19 C 0.6005(10) 1.0004(6) -0.0199(3) 0.0114(17) Uani 1 1 d . . . . .
H19 H 0.694873 0.985493 -0.037373 0.014 Uiso 1 1 calc R . . . .
C14 C 0.2978(11) 0.7601(5) 0.0869(3) 0.0116(17) Uani 1 1 d . . . . .
C11 C 0.4931(11) 0.8895(6) 0.1054(3) 0.0130(18) Uani 1 1 d . . . . .
C4 C 0.8861(13) 0.9642(6) -0.2205(3) 0.020(2) Uani 1 1 d . . . . .
C25 C 1.0363(12) 0.8138(6) 0.1739(3) 0.0140(18) Uani 1 1 d . . . . .
H25 H 1.102327 0.831873 0.196188 0.017 Uiso 1 1 calc R . . . .
C7 C 0.5270(12) 1.0720(6) -0.1749(3) 0.0161(19) Uani 1 1 d . . . . .
H7A H 0.473886 1.050455 -0.149181 0.019 Uiso 1 1 calc R . . . .
C17 C 0.4357(11) 0.9509(5) 0.0357(3) 0.0119(17) Uani 1 1 d . . . . .
H17 H 0.421307 1.000769 0.051786 0.014 Uiso 1 1 calc R . . . .
C30 C 1.0309(11) 1.1252(5) 0.1237(3) 0.0094(17) Uani 1 1 d . . . . .
C16 C 0.4110(11) 0.8834(5) 0.0660(3) 0.0108(18) Uani 1 1 d . . . . .
C27 C 1.0599(11) 0.9449(5) 0.1385(3) 0.0112(17) Uani 1 1 d . . . . .
H27 H 1.095472 0.954242 0.108863 0.013 Uiso 1 1 calc R . . . .
C26 C 1.0029(12) 0.8616(6) 0.1409(3) 0.0130(18) Uani 1 1 d . . . . .
C12 C 0.4664(12) 0.8283(6) 0.1348(3) 0.0154(19) Uani 1 1 d . . . . .
C29 C 0.9833(11) 1.0748(5) 0.1615(3) 0.0115(18) Uani 1 1 d . . . . .
H29 H 0.896457 1.102313 0.177180 0.014 Uiso 1 1 calc R . . . .
C3 C 0.9874(13) 0.9638(6) -0.1868(3) 0.019(2) Uani 1 1 d . . . . .
H3 H 1.090230 0.941086 -0.189273 0.023 Uiso 1 1 calc R . . . .
C18 C 0.4485(12) 0.9844(6) -0.0461(3) 0.0160(19) Uani 1 1 d . . . . .
H18C H 0.468591 0.943114 -0.067375 0.019 Uiso 1 1 calc R . . . .
H18D H 0.413774 1.032593 -0.060841 0.019 Uiso 1 1 calc R . . . .
C15 C 0.3154(11) 0.8205(5) 0.0574(3) 0.0141(18) Uani 1 1 d . . . . .
H15 H 0.260645 0.817814 0.031223 0.017 Uiso 1 1 calc R . . . .
C23 C 0.8776(13) 0.7105(5) 0.1435(3) 0.019(2) Uani 1 1 d . . . . .
H23 H 0.834108 0.659222 0.144853 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3702(12) 0.7638(6) 0.1252(3) 0.0157(19) Uani 1 1 d . . . . .
H13 H 0.355710 0.722976 0.145218 0.019 Uiso 1 1 calc R . . . .
C28 C 1.1214(13) 1.0619(5) 0.1913(3) 0.016(2) Uani 1 1 d . . . . .
H28A H 1.082411 1.054598 0.220467 0.020 Uiso 1 1 calc R . . . .
H28B H 1.194223 1.107486 0.190752 0.020 Uiso 1 1 calc R . . . .
C21 C 0.9026(11) 0.8368(5) 0.1067(3) 0.0093(17) Uani 1 1 d . . . . .
C2 C 0.9392(12) 0.9968(6) -0.1491(3) 0.0146(18) Uani 1 1 d . . . . .
C22 C 0.8441(12) 0.7582(5) 0.1095(3) 0.0151(19) Uani 1 1 d . . . . .
C8 C 0.2723(13) 1.1440(6) -0.2013(3) 0.019(2) Uani 1 1 d . . . . .
H8A H 0.230578 1.174474 -0.225449 0.023 Uiso 1 1 calc R . . . .
H8B H 0.181600 1.125437 -0.184098 0.023 Uiso 1 1 calc R . . . .
C1 C 0.7864(12) 1.0326(5) -0.1435(3) 0.0117(17) Uani 1 1 d . . . . .
C20 C 0.6181(11) 1.0866(5) -0.0074(3) 0.0109(17) Uani 1 1 d . U . . .
O14 O 0.6628(9) 1.1025(4) 0.02956(19) 0.0144(13) Uani 1 1 d . U . . .
O27 O 0.1918(9) 1.2341(4) -0.0326(2) 0.0195(15) Uani 1 1 d . . . . .
H27A H 0.176357 1.281859 -0.041269 0.029 Uiso 1 1 d G . . . .
H27B H 0.261836 1.211414 -0.048650 0.029 Uiso 1 1 d G . . . .
O28 O 0.4324(10) 0.6414(5) 0.0149(2) 0.0262(18) Uani 1 1 d . . . . .
H28C H 0.434580 0.674375 -0.006060 0.039 Uiso 1 1 d G . . . .
H28D H 0.526564 0.638429 0.026117 0.039 Uiso 1 1 d G . . . .
O29 O 0.7872(13) 1.2396(6) -0.2305(3) 0.042(2) Uani 1 1 d . . . . .
H29A H 0.841906 1.235679 -0.253661 0.063 Uiso 1 1 d G . . . .
H29B H 0.807413 1.284402 -0.218515 0.063 Uiso 1 1 d G . . . .


_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
Tb2 O12 2.279(7) . ?
Tb2 O18 2.376(7) . ?
Tb2 O17 2.405(7) . ?
Tb2 O15 2.378(7) . ?
Tb2 O13 2.312(6) . ?
Tb2 N4 2.578(7) . ?
Tb2 N7 2.567(8) . ?
Tb2 O14 2.341(6) . ?
Tb1 O3 2.310(7) . ?
Tb1 O16 2.386(6) 3_475 ?
Tb1 O6 2.416(8) . ?
Tb1 O5 2.384(7) . ?
Tb1 O2 2.351(6) . ?
Tb1 O4 2.373(7) . ?
Tb1 O1 2.301(6) . ?
Tb1 N1 2.616(8) . ?
S2 C17 1.826(10) . ?
S2 C18 1.802(10) . ?
S3 C27 1.827(10) . ?
S3 C28 1.826(10) . ?
S1 C7 1.832(11) . ?
S1 C8 1.826(10) . ?
O12 C11 1.287(11) . ?
O3 C20 1.253(11) . ?
O8 N2 1.235(12) . ?
O16 C30 1.244(11) . ?
O22 N6 1.218(12) . ?
O15 C30 1.270(11) . ?
O13 C21 1.276(11) . ?
O2 C10 1.280(11) . ?
O21 N6 1.243(12) . ?
O1 C1 1.267(11) . ?
O7 N2 1.232(12) . ?
O11 C10 1.258(13) . ?
O19 N5 1.206(12) . ?
O10 N3 1.237(13) . ?
O23 N8 1.233(12) . ?
O25 N9 1.232(14) . ?
O9 N3 1.239(13) . ?
O24 N8 1.226(11) . ?
O26 N9 1.220(14) . ?
O20 N5 1.217(13) . ?
N1 C9 1.493(12) . ?
N1 C7 1.475(12) . ?
N4 C19 1.473(11) . ?
N4 C17 1.487(12) . ?
N6 C14 1.452(11) . ?
N7 C27 1.501(12) . ?
N7 C29 1.475(11) . ?
N2 C2 1.444(12) . ?
N5 C12 1.471(13) . ?
C9 C10 1.517(13) . ?
C9 C8 1.569(13) . ?
N3 C4 1.433(13) . ?
N8 C22 1.450(12) . ?
N9 C24 1.447(13) . ?
C24 C25 1.416(14) . ?
C24 C23 1.358(16) . ?
C6 C5 1.381(14) . ?
C6 C7 1.498(13) . ?
C6 C1 1.433(13) . ?
C5 C4 1.409(15) . ?
C19 C18 1.549(12) . ?
C19 C20 1.532(13) . ?
C14 C15 1.401(13) . ?
C14 C13 1.361(14) . ?
C11 C16 1.432(12) . ?
C11 C12 1.420(13) . ?
C4 C3 1.366(15) . ?
C25 C26 1.355(14) . ?
C17 C16 1.516(12) . ?
C30 C29 1.529(13) . ?
C16 C15 1.368(13) . ?
C27 C26 1.503(13) . ?
C26 C21 1.439(13) . ?
C12 C13 1.400(14) . ?
C29 C28 1.512(13) . ?
C3 C2 1.382(14) . ?
C23 C22 1.380(14) . ?
C21 C22 1.431(12) . ?
C2 C1 1.433(13) . ?
C20 O14 1.260(11) . ?

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
O12 Tb2 O18 144.2(3) . . ?
O12 Tb2 O17 70.1(2) . . ?
O12 Tb2 O15 139.1(2) . . ?
O12 Tb2 O13 78.4(2) . . ?
O12 Tb2 N4 76.5(2) . . ?
O12 Tb2 N7 81.2(2) . . ?
O12 Tb2 O14 110.1(3) . . ?
O18 Tb2 O17 142.8(2) . . ?
O18 Tb2 O15 74.1(2) . . ?
O18 Tb2 N4 75.7(2) . . ?
O18 Tb2 N7 114.0(2) . . ?
O17 Tb2 N4 113.3(2) . . ?
O17 Tb2 N7 77.3(2) . . ?
O15 Tb2 O17 80.5(2) . . ?
O15 Tb2 N4 143.1(2) . . ?
O15 Tb2 N7 64.6(2) . . ?
O13 Tb2 O18 75.0(3) . . ?
O13 Tb2 O17 140.7(2) . . ?
O13 Tb2 O15 111.3(2) . . ?
O13 Tb2 N4 80.3(2) . . ?
O13 Tb2 N7 75.1(2) . . ?
O13 Tb2 O14 140.6(2) . . ?
N7 Tb2 N4 149.5(2) . . ?
O14 Tb2 O18 77.8(3) . . ?
O14 Tb2 O17 74.4(2) . . ?
O14 Tb2 O15 87.7(2) . . ?
O14 Tb2 N4 65.5(2) . . ?
O14 Tb2 N7 143.1(2) . . ?
O3 Tb1 O16 132.6(2) . 3_475 ?
O3 Tb1 O6 76.1(3) . . ?
O3 Tb1 O5 79.2(2) . . ?
O3 Tb1 O2 72.9(2) . . ?
O3 Tb1 O4 149.5(3) . . ?
O3 Tb1 N1 121.7(2) . . ?
O16 Tb1 O6 126.6(3) 3_475 . ?
O16 Tb1 N1 72.7(2) 3_475 . ?
O6 Tb1 N1 137.1(3) . . ?
O5 Tb1 O16 70.9(2) . 3_475 ?
O5 Tb1 O6 74.2(3) . . ?
O5 Tb1 N1 142.7(2) . . ?
O2 Tb1 O16 75.4(2) . 3_475 ?
O2 Tb1 O6 148.9(3) . . ?
O2 Tb1 O5 97.4(3) . . ?
O2 Tb1 O4 135.0(2) . . ?
O2 Tb1 N1 65.3(2) . . ?
O4 Tb1 O16 75.2(2) . 3_475 ?
O4 Tb1 O6 75.8(3) . . ?
O4 Tb1 O5 104.2(3) . . ?
O4 Tb1 N1 73.9(3) . . ?
O1 Tb1 O3 80.1(2) . . ?
O1 Tb1 O16 142.2(2) . 3_475 ?
O1 Tb1 O6 72.6(2) . . ?
O1 Tb1 O5 144.2(2) . . ?
O1 Tb1 O2 104.0(2) . . ?
O1 Tb1 O4 80.4(3) . . ?
O1 Tb1 N1 73.1(2) . . ?
C18 S2 C17 94.3(4) . . ?
C28 S3 C27 93.4(4) . . ?
C8 S1 C7 90.9(4) . . ?
C11 O12 Tb2 133.7(6) . . ?
C20 O3 Tb1 145.4(6) . . ?
C30 O16 Tb1 138.2(6) . 3_575 ?
C30 O15 Tb2 123.8(6) . . ?
C21 O13 Tb2 132.8(6) . . ?
C10 O2 Tb1 122.4(6) . . ?
C1 O1 Tb1 130.5(6) . . ?
C9 N1 Tb1 110.2(5) . . ?
C7 N1 Tb1 112.8(6) . . ?
C7 N1 C9 108.1(7) . . ?
C19 N4 Tb2 110.3(5) . . ?
C19 N4 C17 108.1(7) . . ?
C17 N4 Tb2 105.5(5) . . ?
O22 N6 O21 124.5(9) . . ?
O22 N6 C14 118.7(8) . . ?
O21 N6 C14 116.8(9) . . ?
C27 N7 Tb2 105.6(5) . . ?
C29 N7 Tb2 111.7(5) . . ?
C29 N7 C27 109.0(7) . . ?
O8 N2 C2 117.8(9) . . ?
O7 N2 O8 121.9(9) . . ?
O7 N2 C2 120.3(9) . . ?
O19 N5 O20 122.6(10) . . ?
O19 N5 C12 120.4(9) . . ?
O20 N5 C12 117.0(10) . . ?
N1 C9 C10 110.9(7) . . ?
N1 C9 C8 111.7(8) . . ?
C10 C9 C8 109.8(8) . . ?
O10 N3 O9 123.2(10) . . ?
O10 N3 C4 119.4(9) . . ?
O9 N3 C4 117.3(10) . . ?
O23 N8 C22 119.5(8) . . ?
O24 N8 O23 122.0(9) . . ?
O24 N8 C22 118.5(9) . . ?
O25 N9 C24 117.5(10) . . ?
O26 N9 O25 123.4(10) . . ?
O26 N9 C24 119.1(10) . . ?
C25 C24 N9 119.5(10) . . ?
C23 C24 N9 119.7(9) . . ?
C23 C24 C25 120.8(9) . . ?
C5 C6 C7 122.8(9) . . ?
C5 C6 C1 120.9(9) . . ?
C1 C6 C7 116.3(8) . . ?
O2 C10 C9 119.1(8) . . ?
O11 C10 O2 124.3(9) . . ?
O11 C10 C9 116.6(8) . . ?
C6 C5 C4 120.7(9) . . ?
N4 C19 C18 109.6(7) . . ?
N4 C19 C20 109.9(7) . . ?
C20 C19 C18 112.8(8) . . ?
C15 C14 N6 119.0(8) . . ?
C13 C14 N6 119.9(8) . . ?
C13 C14 C15 121.1(8) . . ?
O12 C11 C16 120.3(8) . . ?
O12 C11 C12 123.3(9) . . ?
C12 C11 C16 116.4(8) . . ?
C5 C4 N3 119.3(10) . . ?
C3 C4 N3 120.3(10) . . ?
C3 C4 C5 120.5(9) . . ?
C26 C25 C24 119.9(9) . . ?
N1 C7 S1 105.1(7) . . ?
N1 C7 C6 110.1(8) . . ?
C6 C7 S1 115.3(7) . . ?
N4 C17 S2 106.9(6) . . ?
N4 C17 C16 111.3(7) . . ?
C16 C17 S2 114.9(7) . . ?
O16 C30 O15 125.5(9) . . ?
O16 C30 C29 116.5(8) . . ?
O15 C30 C29 118.0(8) . . ?
C11 C16 C17 115.6(8) . . ?
C15 C16 C11 121.0(8) . . ?
C15 C16 C17 123.4(8) . . ?
N7 C27 S3 108.2(6) . . ?
N7 C27 C26 109.0(8) . . ?
C26 C27 S3 117.8(7) . . ?
C25 C26 C27 122.8(9) . . ?
C25 C26 C21 121.8(9) . . ?
C21 C26 C27 115.3(8) . . ?
C11 C12 N5 121.9(9) . . ?
C13 C12 N5 116.3(9) . . ?
C13 C12 C11 121.8(9) . . ?
N7 C29 C30 109.6(7) . . ?
N7 C29 C28 109.8(7) . . ?
C28 C29 C30 111.8(8) . . ?
C4 C3 C2 119.5(10) . . ?
C19 C18 S2 106.1(6) . . ?
C16 C15 C14 120.4(9) . . ?
C24 C23 C22 120.0(9) . . ?
C14 C13 C12 119.3(9) . . ?
C29 C28 S3 106.4(6) . . ?
O13 C21 C26 119.4(8) . . ?
O13 C21 C22 125.1(8) . . ?
C22 C21 C26 115.4(8) . . ?
C3 C2 N2 116.5(9) . . ?
C3 C2 C1 123.0(9) . . ?
C1 C2 N2 120.4(8) . . ?
C23 C22 N8 117.5(9) . . ?
C23 C22 C21 122.1(9) . . ?
C21 C22 N8 120.3(8) . . ?
C9 C8 S1 105.4(7) . . ?
O1 C1 C6 119.6(9) . . ?
O1 C1 C2 124.8(8) . . ?
C6 C1 C2 115.5(8) . . ?
O3 C20 C19 118.0(8) . . ?
O3 C20 O14 123.5(9) . . ?
O14 C20 C19 118.5(8) . . ?
C20 O14 Tb2 124.2(6) . . ?

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
Tb2 O12 C11 C16 -47.4(13) . . . . ?
Tb2 O12 C11 C12 134.1(8) . . . . ?
Tb2 O15 C30 O16 -159.4(7) . . . . ?
Tb2 O15 C30 C29 16.9(11) . . . . ?
Tb2 O13 C21 C26 -51.6(12) . . . . ?
Tb2 O13 C21 C22 128.1(8) . . . . ?
Tb2 N4 C19 C18 -156.8(6) . . . . ?
Tb2 N4 C19 C20 -32.3(8) . . . . ?
Tb2 N4 C17 S2 154.2(4) . . . . ?
Tb2 N4 C17 C16 -79.6(7) . . . . ?
Tb2 N7 C27 S3 147.9(4) . . . . ?
Tb2 N7 C27 C26 -82.9(7) . . . . ?
Tb2 N7 C29 C30 -32.9(8) . . . . ?
Tb2 N7 C29 C28 -156.1(6) . . . . ?
Tb1 O3 C20 C19 -69.5(14) . . . . ?
Tb1 O3 C20 O14 109.4(12) . . . . ?
Tb1 O16 C30 O15 12.7(15) 3_575 . . . ?
Tb1 O16 C30 C29 -163.7(6) 3_575 . . . ?
Tb1 O2 C10 O11 -150.6(7) . . . . ?
Tb1 O2 C10 C9 27.4(11) . . . . ?
Tb1 O1 C1 C6 -60.6(11) . . . . ?
Tb1 O1 C1 C2 116.0(9) . . . . ?
Tb1 N1 C9 C10 -25.8(9) . . . . ?
Tb1 N1 C9 C8 -148.7(6) . . . . ?
Tb1 N1 C7 S1 165.2(4) . . . . ?
Tb1 N1 C7 C6 -70.1(8) . . . . ?
S2 C17 C16 C11 -167.5(7) . . . . ?
S2 C17 C16 C15 11.6(12) . . . . ?
S3 C27 C26 C25 17.7(13) . . . . ?
S3 C27 C26 C21 -165.4(7) . . . . ?
O12 C11 C16 C17 -1.0(13) . . . . ?
O12 C11 C16 C15 179.9(9) . . . . ?
O12 C11 C12 N5 1.2(15) . . . . ?
O12 C11 C12 C13 -178.8(9) . . . . ?
O3 C20 O14 Tb2 -164.2(7) . . . . ?
O8 N2 C2 C3 20.3(15) . . . . ?
O8 N2 C2 C1 -157.0(10) . . . . ?
O16 C30 C29 N7 -170.0(8) . . . . ?
O16 C30 C29 C28 -48.0(11) . . . . ?
O22 N6 C14 C15 -11.3(12) . . . . ?
O22 N6 C14 C13 165.8(9) . . . . ?
O15 C30 C29 N7 13.4(11) . . . . ?
O15 C30 C29 C28 135.4(9) . . . . ?
O13 C21 C22 N8 -0.1(14) . . . . ?
O13 C21 C22 C23 -177.7(10) . . . . ?
O21 N6 C14 C15 170.2(8) . . . . ?
O21 N6 C14 C13 -12.7(13) . . . . ?
O7 N2 C2 C3 -159.2(10) . . . . ?
O7 N2 C2 C1 23.5(15) . . . . ?
O19 N5 C12 C11 -12.4(15) . . . . ?
O19 N5 C12 C13 167.7(10) . . . . ?
O10 N3 C4 C5 7.1(16) . . . . ?
O10 N3 C4 C3 -171.2(11) . . . . ?
O23 N8 C22 C23 -160.7(9) . . . . ?
O23 N8 C22 C21 21.6(13) . . . . ?
O25 N9 C24 C25 170.9(11) . . . . ?
O25 N9 C24 C23 -9.7(16) . . . . ?
O9 N3 C4 C5 -175.1(11) . . . . ?
O9 N3 C4 C3 6.5(16) . . . . ?
O24 N8 C22 C23 20.3(13) . . . . ?
O24 N8 C22 C21 -157.4(9) . . . . ?
O26 N9 C24 C25 -8.8(16) . . . . ?
O26 N9 C24 C23 170.6(11) . . . . ?
O20 N5 C12 C11 164.7(12) . . . . ?
O20 N5 C12 C13 -15.3(15) . . . . ?
N1 C9 C10 O2 2.9(12) . . . . ?
N1 C9 C10 O11 -178.9(8) . . . . ?
N1 C9 C8 S1 -4.7(9) . . . . ?
N4 C19 C18 S2 27.8(9) . . . . ?
N4 C19 C20 O3 -166.0(8) . . . . ?
N4 C19 C20 O14 15.1(11) . . . . ?
N4 C17 C16 C11 70.8(10) . . . . ?
N4 C17 C16 C15 -110.2(10) . . . . ?
N6 C14 C15 C16 179.5(8) . . . . ?
N6 C14 C13 C12 -178.3(8) . . . . ?
N7 C27 C26 C25 -106.0(10) . . . . ?
N7 C27 C26 C21 70.9(10) . . . . ?
N7 C29 C28 S3 32.9(9) . . . . ?
N2 C2 C1 O1 -0.4(14) . . . . ?
N2 C2 C1 C6 176.4(9) . . . . ?
N5 C12 C13 C14 178.7(9) . . . . ?
C9 N1 C7 S1 43.1(8) . . . . ?
C9 N1 C7 C6 167.9(8) . . . . ?
N3 C4 C3 C2 179.7(10) . . . . ?
N9 C24 C25 C26 179.1(10) . . . . ?
N9 C24 C23 C22 -178.3(10) . . . . ?
C24 C25 C26 C27 177.1(9) . . . . ?
C24 C25 C26 C21 0.4(15) . . . . ?
C24 C23 C22 N8 -179.6(9) . . . . ?
C24 C23 C22 C21 -2.0(16) . . . . ?
C6 C5 C4 N3 -179.1(10) . . . . ?
C6 C5 C4 C3 -0.8(16) . . . . ?
C10 C9 C8 S1 -128.1(7) . . . . ?
C5 C6 C7 S1 7.2(13) . . . . ?
C5 C6 C7 N1 -111.5(11) . . . . ?
C5 C6 C1 O1 178.3(9) . . . . ?
C5 C6 C1 C2 1.4(13) . . . . ?
C5 C4 C3 C2 1.3(16) . . . . ?
C19 N4 C17 S2 36.2(8) . . . . ?
C19 N4 C17 C16 162.4(7) . . . . ?
C19 C20 O14 Tb2 14.6(12) . . . . ?
C11 C16 C15 C14 -0.9(14) . . . . ?
C11 C12 C13 C14 -1.3(15) . . . . ?
C4 C3 C2 N2 -177.8(10) . . . . ?
C4 C3 C2 C1 -0.6(16) . . . . ?
C25 C24 C23 C22 1.1(16) . . . . ?
C25 C26 C21 O13 178.5(9) . . . . ?
C25 C26 C21 C22 -1.2(14) . . . . ?
C7 S1 C8 C9 25.0(7) . . . . ?
C7 N1 C9 C10 97.9(9) . . . . ?
C7 N1 C9 C8 -25.0(10) . . . . ?
C7 C6 C5 C4 179.3(9) . . . . ?
C7 C6 C1 O1 -1.6(13) . . . . ?
C7 C6 C1 C2 -178.6(8) . . . . ?
C17 S2 C18 C19 -5.6(7) . . . . ?
C17 N4 C19 C18 -41.9(9) . . . . ?
C17 N4 C19 C20 82.6(8) . . . . ?
C17 C16 C15 C14 -179.9(8) . . . . ?
C30 C29 C28 S3 -89.0(8) . . . . ?
C16 C11 C12 N5 -177.3(9) . . . . ?
C16 C11 C12 C13 2.6(14) . . . . ?
C27 S3 C28 C29 -14.0(7) . . . . ?
C27 N7 C29 C30 83.4(8) . . . . ?
C27 N7 C29 C28 -39.8(10) . . . . ?
C27 C26 C21 O13 1.6(13) . . . . ?
C27 C26 C21 C22 -178.2(8) . . . . ?
C26 C21 C22 N8 179.6(9) . . . . ?
C26 C21 C22 C23 2.0(14) . . . . ?
C12 C11 C16 C17 177.6(8) . . . . ?
C12 C11 C16 C15 -1.5(14) . . . . ?
C29 N7 C27 S3 27.7(8) . . . . ?
C29 N7 C27 C26 157.0(7) . . . . ?
C3 C2 C1 O1 -177.5(9) . . . . ?
C3 C2 C1 C6 -0.8(14) . . . . ?
C18 S2 C17 N4 -17.1(7) . . . . ?
C18 S2 C17 C16 -141.2(7) . . . . ?
C18 C19 C20 O3 -43.4(11) . . . . ?
C18 C19 C20 O14 137.6(9) . . . . ?
C15 C14 C13 C12 -1.3(14) . . . . ?
C23 C24 C25 C26 -0.3(16) . . . . ?
C13 C14 C15 C16 2.4(14) . . . . ?
C28 S3 C27 N7 -7.4(7) . . . . ?
C28 S3 C27 C26 -131.5(7) . . . . ?
C8 S1 C7 N1 -40.2(7) . . . . ?
C8 S1 C7 C6 -161.6(8) . . . . ?
C8 C9 C10 O2 126.8(9) . . . . ?
C8 C9 C10 O11 -55.0(11) . . . . ?
C1 C6 C5 C4 -0.7(15) . . . . ?
C1 C6 C7 S1 -172.9(7) . . . . ?
C1 C6 C7 N1 68.4(11) . . . . ?
C20 C19 C18 S2 -95.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(15)
2 0.035(15)

####################################################################### 
# 
# 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_mo_wcl26_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2092898'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H62 Eu4 N18 O52 S6, 6(H2 O)'
_chemical_formula_sum            'C60 H74 Eu4 N18 O58 S6'
_chemical_formula_weight         2775.57
_chemical_absolute_configuration unk
_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'
Eu Eu -0.1578 3.6682 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4307(4)
_cell_length_b                   17.0678(9)
_cell_length_c                   31.7941(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4575.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0709 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.9018.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            73144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9190
_reflns_number_total             9457
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.218
_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)+(0.0461P)²+7.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.996(15)
 0.004(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O29(H29A,H29B), O28(H28C,H28D), O27(H27A,H27B)
3.b Rotating group:
 O18(H18A,H18B), O17(H17A,H17B), O5(H5A,H5B), O4(H4A,H4B), O6(H6A,H6B)
3.c Ternary CH refined with riding coordinates:
 N4(H4), N1(H1), N7(H7), C9(H9), C19(H19), C17(H17), C7(H7A), C27(H27)
3.d Secondary CH2 refined with riding coordinates:
 C18(H18C,H18D), C28(H28A,H28B), C8(H8A,H8B)
3.e Aromatic/amide H refined with riding coordinates:
 C5(H5), C25(H25), C15(H15), C3(H3), C23(H23), C13(H13)
;
_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
Eu2 Eu 0.27784(5) 0.51107(2) 0.07591(2) 0.01036(10) Uani 1 1 d . . . . .
Eu1 Eu 0.17581(5) 0.69437(2) -0.09686(2) 0.01307(10) Uani 1 1 d . . . . .
S2 S -0.2028(3) 0.45266(15) -0.00847(7) 0.0231(5) Uani 1 1 d . . . . .
S1 S -0.1084(3) 0.56122(15) -0.21981(8) 0.0248(5) Uani 1 1 d . . . . .
S3 S 0.7260(3) 0.47149(14) 0.17341(8) 0.0241(5) Uani 1 1 d . . . . .
O18 O 0.4451(7) 0.5033(4) 0.0147(2) 0.0218(14) Uani 1 1 d . . . . .
H18A H 0.403080 0.530337 -0.006061 0.033 Uiso 1 1 d GR . . . .
H18B H 0.455031 0.454008 0.006836 0.033 Uiso 1 1 d GR . . . .
O3 O 0.0873(8) 0.6371(4) -0.03456(19) 0.0185(13) Uani 1 1 d . . . . .
O14 O 0.1595(8) 0.6022(3) 0.02960(17) 0.0152(12) Uani 1 1 d . . . . .
O12 O 0.0832(7) 0.4464(4) 0.11278(18) 0.0174(13) Uani 1 1 d . . . . .
O13 O 0.3752(7) 0.3833(3) 0.07662(19) 0.0166(12) Uani 1 1 d . . . . .
O11 O -0.3184(8) 0.7426(4) -0.1323(2) 0.0255(15) Uani 1 1 d . . . . .
O2 O -0.1052(7) 0.6957(4) -0.09845(18) 0.0178(12) Uani 1 1 d . . . . .
O17 O 0.1406(8) 0.6038(4) 0.1209(2) 0.0218(15) Uani 1 1 d . . . . .
H17A H 0.155905 0.592120 0.148017 0.033 Uiso 1 1 d GR . . . .
H17B H 0.061923 0.642590 0.117354 0.033 Uiso 1 1 d GR . . . .
O16 O 0.6090(7) 0.6847(3) 0.13208(18) 0.0161(12) Uani 1 1 d . . . . .
O5 O 0.2134(10) 0.8016(4) -0.04870(19) 0.0309(16) Uani 1 1 d . . . . .
H5A H 0.222438 0.783790 -0.022597 0.046 Uiso 1 1 d GR . . . .
H5B H 0.131508 0.833976 -0.049843 0.046 Uiso 1 1 d GR . . . .
O1 O 0.2390(8) 0.5642(4) -0.10997(18) 0.0190(13) Uani 1 1 d . . . . .
O4 O 0.3796(8) 0.7106(4) -0.1489(2) 0.0252(15) Uani 1 1 d . . . . .
H4A H 0.354809 0.684558 -0.171666 0.038 Uiso 1 1 d GR . . . .
H4B H 0.469629 0.692864 -0.138966 0.038 Uiso 1 1 d GR . . . .
O23 O 0.2425(8) 0.2575(4) 0.0416(2) 0.0266(15) Uani 1 1 d . . . . .
O15 O 0.4904(8) 0.6024(4) 0.08773(18) 0.0190(13) Uani 1 1 d . . . . .
O7 O 0.5080(9) 0.5025(5) -0.0792(2) 0.0355(18) Uani 1 1 d . . . . .
O10 O 0.3455(10) 0.4406(5) -0.2915(2) 0.0370(19) Uani 1 1 d . . . . .
O9 O 0.5581(10) 0.3947(5) -0.2616(3) 0.042(2) Uani 1 1 d . . . . .
O22 O -0.3936(8) 0.1996(4) 0.0461(2) 0.0246(14) Uani 1 1 d . . . . .
O8 O 0.6934(8) 0.4898(6) -0.1258(2) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.4197(8) 0.6655(4) -0.0587(2) 0.0256(15) Uani 1 1 d . . . . .
H6A H 0.482477 0.707424 -0.058268 0.038 Uiso 1 1 d GR . . . .
H6B H 0.471668 0.626409 -0.071067 0.038 Uiso 1 1 d GR . . . .
O26 O 0.6081(12) 0.2049(5) 0.2355(2) 0.046(2) Uani 1 1 d . . . . .
O19 O 0.1408(10) 0.3729(5) 0.1848(2) 0.0348(19) Uani 1 1 d . . . . .
O24 O 0.1547(8) 0.1716(4) 0.0854(2) 0.0288(16) Uani 1 1 d . . . . .
O25 O 0.4337(13) 0.1225(5) 0.2129(3) 0.050(3) Uani 1 1 d . . . . .
O21 O -0.3027(9) 0.1365(4) 0.1005(3) 0.0340(17) Uani 1 1 d . . . . .
O20 O -0.0141(14) 0.2819(7) 0.2023(3) 0.071(4) Uani 1 1 d . . . . .
N4 N 0.0983(8) 0.4497(4) 0.0180(2) 0.0105(13) Uani 1 1 d . . . . .
H4 H 0.133292 0.395303 0.010952 0.013 Uiso 1 1 calc R . . . .
N1 N 0.0472(9) 0.6573(4) -0.1700(2) 0.0144(15) Uani 1 1 d . . . . .
H1 H 0.117845 0.676863 -0.192940 0.017 Uiso 1 1 calc R . . . .
N7 N 0.4260(8) 0.4975(4) 0.1472(2) 0.0130(14) Uani 1 1 d . . . . .
H7 H 0.354317 0.474424 0.169012 0.016 Uiso 1 1 calc R . . . .
N2 N 0.5535(9) 0.4960(5) -0.1161(2) 0.0212(16) Uani 1 1 d . . . . .
C16 C -0.0894(10) 0.3819(5) 0.0657(3) 0.0144(17) Uani 1 1 d . . . . .
N8 N 0.2426(8) 0.2270(4) 0.0771(3) 0.0196(15) Uani 1 1 d . . . . .
N5 N 0.0384(10) 0.3270(5) 0.1763(3) 0.0257(19) Uani 1 1 d . . . . .
N3 N 0.4308(10) 0.4312(6) -0.2600(3) 0.0278(19) Uani 1 1 d . . . . .
N9 N 0.5064(12) 0.1848(5) 0.2100(2) 0.032(2) Uani 1 1 d . . . . .
N6 N -0.3067(9) 0.1942(4) 0.0760(2) 0.0218(16) Uani 1 1 d . . . . .
C9 C -0.1108(10) 0.6948(6) -0.1745(3) 0.0168(17) Uani 1 1 d . . . . .
H9 H -0.095729 0.745931 -0.189369 0.020 Uiso 1 1 calc R . . . .
C10 C -0.1850(11) 0.7117(5) -0.1318(3) 0.0177(18) Uani 1 1 d . . . . .
C20 C 0.1152(10) 0.5868(5) -0.0075(3) 0.0138(17) Uani 1 1 d . . . . .
C6 C 0.1830(11) 0.5321(5) -0.1804(3) 0.0184(18) Uani 1 1 d . . . . .
C5 C 0.2335(11) 0.4988(6) -0.2177(3) 0.0210(18) Uani 1 1 d . . . . .
H5 H 0.165670 0.499352 -0.241567 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0970(9) 0.5000(5) -0.0200(2) 0.0134(16) Uani 1 1 d . . . . .
H19 H 0.190164 0.485232 -0.037753 0.016 Uiso 1 1 calc R . . . .
C11 C -0.0078(10) 0.3877(5) 0.1053(3) 0.0160(17) Uani 1 1 d . . . . .
C17 C -0.0655(10) 0.4499(6) 0.0360(3) 0.0174(18) Uani 1 1 d . . . . .
H17 H -0.079218 0.499410 0.052357 0.021 Uiso 1 1 calc R . . . .
C25 C 0.5381(11) 0.3119(6) 0.1743(3) 0.0180(18) Uani 1 1 d . . . . .
H25 H 0.605570 0.328863 0.196452 0.022 Uiso 1 1 calc R . . . .
C18 C -0.0545(10) 0.4847(6) -0.0456(3) 0.0181(18) Uani 1 1 d . . . . .
H18C H -0.035352 0.443772 -0.067085 0.022 Uiso 1 1 calc R . . . .
H18D H -0.089352 0.533196 -0.059998 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3833(12) 0.4645(6) -0.2206(3) 0.023(2) Uani 1 1 d . . . . .
C29 C 0.4888(10) 0.5731(5) 0.1616(3) 0.0132(16) Uani 1 1 d . . . . .
C21 C 0.4060(10) 0.3362(5) 0.1064(2) 0.0125(17) Uani 1 1 d . . . . .
C15 C -0.1852(10) 0.3189(5) 0.0576(3) 0.0154(16) Uani 1 1 d . . . . .
H15 H -0.240386 0.315896 0.031574 0.018 Uiso 1 1 calc R . . . .
C7 C 0.0274(11) 0.5714(6) -0.1749(3) 0.0200(19) Uani 1 1 d . . . . .
H7A H -0.025307 0.550008 -0.149194 0.024 Uiso 1 1 calc R . . . .
C30 C 0.5350(10) 0.6239(5) 0.1242(3) 0.0133(17) Uani 1 1 d . . . . .
C22 C 0.3461(11) 0.2578(5) 0.1093(3) 0.0164(18) Uani 1 1 d . . . . .
C28 C 0.6276(11) 0.5596(5) 0.1913(3) 0.0180(18) Uani 1 1 d . . . . .
H28A H 0.589353 0.552983 0.220524 0.022 Uiso 1 1 calc R . . . .
H28B H 0.701446 0.604694 0.190444 0.022 Uiso 1 1 calc R . . . .
C27 C 0.5624(10) 0.4441(5) 0.1388(3) 0.0140(17) Uani 1 1 d . . . . .
H27 H 0.597883 0.453595 0.109269 0.017 Uiso 1 1 calc R . . . .
C8 C -0.2253(12) 0.6434(6) -0.2016(3) 0.0234(19) Uani 1 1 d . . . . .
H8A H -0.266793 0.673793 -0.225717 0.028 Uiso 1 1 calc R . . . .
H8B H -0.315859 0.625004 -0.184419 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4848(12) 0.4634(6) -0.1875(3) 0.021(2) Uani 1 1 d . . . . .
H3 H 0.587317 0.440843 -0.190185 0.025 Uiso 1 1 calc R . . . .
C26 C 0.5048(11) 0.3609(5) 0.1413(3) 0.0152(17) Uani 1 1 d . . . . .
C14 C -0.2025(9) 0.2598(5) 0.0868(3) 0.0151(17) Uani 1 1 d . . . . .
C23 C 0.3757(11) 0.2092(5) 0.1432(3) 0.0188(18) Uani 1 1 d . . . . .
H23 H 0.330711 0.158242 0.144387 0.023 Uiso 1 1 calc R . . . .
C1 C 0.2844(11) 0.5309(5) -0.1438(3) 0.0156(17) Uani 1 1 d . . . . .
C2 C 0.4368(10) 0.4954(5) -0.1498(3) 0.0178(17) Uani 1 1 d . . . . .
C12 C -0.0344(11) 0.3260(6) 0.1343(3) 0.0186(19) Uani 1 1 d . . . . .
C24 C 0.4711(12) 0.2360(5) 0.1751(3) 0.0202(19) Uani 1 1 d . . . . .
C13 C -0.1310(10) 0.2624(5) 0.1250(3) 0.0193(19) Uani 1 1 d . . . . .
H13 H -0.146670 0.221668 0.144897 0.023 Uiso 1 1 calc R . . . .
O29 O 0.1924(8) 0.7654(4) 0.0326(2) 0.0226(14) Uani 1 1 d . . . . .
H29A H 0.259244 0.780314 0.051781 0.034 Uiso 1 1 d G . . . .
H29B H 0.171763 0.715832 0.035678 0.034 Uiso 1 1 d G . . . .
O28 O 0.9314(9) 0.1414(4) 0.0149(2) 0.0273(16) Uani 1 1 d . . . . .
H28C H 1.022844 0.146058 0.027401 0.041 Uiso 1 1 d G . . . .
H28D H 0.927699 0.172863 -0.006550 0.041 Uiso 1 1 d G . . . .
O27 O 0.2122(12) 0.2609(5) 0.2692(3) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.145003 0.265218 0.248548 0.068 Uiso 1 1 d G . . . .
H27B H 0.233293 0.211673 0.273495 0.068 Uiso 1 1 d G . . . .
H29 H 0.417(11) 0.594(5) 0.178(3) 0.00(2) Uiso 1 1 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
Eu2 O18 2.407(6) . ?
Eu2 O14 2.363(6) . ?
Eu2 O12 2.298(6) . ?
Eu2 O13 2.330(6) . ?
Eu2 O17 2.426(7) . ?
Eu2 O15 2.404(6) . ?
Eu2 N4 2.605(7) . ?
Eu2 N7 2.599(7) . ?
Eu1 O3 2.332(6) . ?
Eu1 O2 2.369(6) . ?
Eu1 O16 2.415(6) 3_465 ?
Eu1 O5 2.407(7) . ?
Eu1 O1 2.323(6) . ?
Eu1 O4 2.400(7) . ?
Eu1 O6 2.438(7) . ?
Eu1 N1 2.641(7) . ?
S2 C17 1.827(9) . ?
S2 C18 1.805(9) . ?
S1 C7 1.838(10) . ?
S1 C8 1.809(10) . ?
S3 C28 1.809(9) . ?
S3 C27 1.824(9) . ?
O3 C20 1.238(10) . ?
O14 C20 1.264(10) . ?
O12 C11 1.285(11) . ?
O13 C21 1.270(10) . ?
O11 C10 1.242(12) . ?
O2 C10 1.284(10) . ?
O16 C30 1.235(10) . ?
O1 C1 1.276(10) . ?
O23 N8 1.242(10) . ?
O15 C30 1.274(11) . ?
O7 N2 1.239(10) . ?
O10 N3 1.244(11) . ?
O9 N3 1.242(11) . ?
O22 N6 1.205(10) . ?
O8 N2 1.224(11) . ?
O26 N9 1.230(12) . ?
O19 N5 1.196(11) . ?
O24 N8 1.229(10) . ?
O25 N9 1.232(12) . ?
O21 N6 1.255(10) . ?
O20 N5 1.214(12) . ?
N4 C19 1.479(10) . ?
N4 C17 1.495(11) . ?
N1 C9 1.485(11) . ?
N1 C7 1.484(12) . ?
N7 C29 1.467(10) . ?
N7 C27 1.492(11) . ?
N2 C2 1.455(11) . ?
C16 C11 1.438(12) . ?
C16 C17 1.509(12) . ?
C16 C15 1.370(12) . ?
N8 C22 1.446(11) . ?
N5 C12 1.470(12) . ?
N3 C4 1.431(12) . ?
N9 C24 1.443(12) . ?
N6 C14 1.463(11) . ?
C9 C10 1.523(12) . ?
C9 C8 1.563(12) . ?
C20 C19 1.542(12) . ?
C6 C5 1.384(12) . ?
C6 C7 1.483(13) . ?
C6 C1 1.442(12) . ?
C5 C4 1.396(13) . ?
C19 C18 1.538(11) . ?
C11 C12 1.417(12) . ?
C25 C26 1.371(12) . ?
C25 C24 1.414(14) . ?
C4 C3 1.358(14) . ?
C29 C30 1.522(12) . ?
C29 C28 1.521(12) . ?
C21 C22 1.432(12) . ?
C21 C26 1.450(12) . ?
C15 C14 1.380(12) . ?
C22 C23 1.381(12) . ?
C27 C26 1.502(12) . ?
C3 C2 1.377(13) . ?
C14 C13 1.355(13) . ?
C23 C24 1.373(14) . ?
C1 C2 1.433(12) . ?
C12 C13 1.389(13) . ?

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
O18 Eu2 O17 142.3(2) . . ?
O18 Eu2 N4 75.3(2) . . ?
O18 Eu2 N7 114.8(2) . . ?
O14 Eu2 O18 77.3(2) . . ?
O14 Eu2 O17 74.7(2) . . ?
O14 Eu2 O15 89.2(2) . . ?
O14 Eu2 N4 65.0(2) . . ?
O14 Eu2 N7 143.6(2) . . ?
O12 Eu2 O18 143.5(2) . . ?
O12 Eu2 O14 109.4(2) . . ?
O12 Eu2 O13 78.3(2) . . ?
O12 Eu2 O17 70.9(2) . . ?
O12 Eu2 O15 139.8(2) . . ?
O12 Eu2 N4 75.7(2) . . ?
O12 Eu2 N7 81.7(2) . . ?
O13 Eu2 O18 75.5(2) . . ?
O13 Eu2 O14 140.4(2) . . ?
O13 Eu2 O17 140.6(2) . . ?
O13 Eu2 O15 110.0(2) . . ?
O13 Eu2 N4 80.5(2) . . ?
O13 Eu2 N7 74.9(2) . . ?
O17 Eu2 N4 113.7(2) . . ?
O17 Eu2 N7 76.9(2) . . ?
O15 Eu2 O18 74.1(2) . . ?
O15 Eu2 O17 80.8(2) . . ?
O15 Eu2 N4 143.5(2) . . ?
O15 Eu2 N7 64.1(2) . . ?
N7 Eu2 N4 149.4(2) . . ?
O3 Eu1 O2 72.7(2) . . ?
O3 Eu1 O16 132.7(2) . 3_465 ?
O3 Eu1 O5 79.7(2) . . ?
O3 Eu1 O4 149.6(2) . . ?
O3 Eu1 O6 76.2(2) . . ?
O3 Eu1 N1 121.0(2) . . ?
O2 Eu1 O16 75.4(2) . 3_465 ?
O2 Eu1 O5 97.9(2) . . ?
O2 Eu1 O4 134.4(2) . . ?
O2 Eu1 O6 148.8(2) . . ?
O2 Eu1 N1 64.7(2) . . ?
O16 Eu1 O6 126.9(2) 3_465 . ?
O16 Eu1 N1 72.6(2) 3_465 . ?
O5 Eu1 O16 71.1(2) . 3_465 ?
O5 Eu1 O6 74.1(2) . . ?
O5 Eu1 N1 142.7(2) . . ?
O1 Eu1 O3 79.9(2) . . ?
O1 Eu1 O2 103.6(2) . . ?
O1 Eu1 O16 142.0(2) . 3_465 ?
O1 Eu1 O5 144.2(2) . . ?
O1 Eu1 O4 79.8(2) . . ?
O1 Eu1 O6 72.7(2) . . ?
O1 Eu1 N1 73.0(2) . . ?
O4 Eu1 O16 75.5(2) . 3_465 ?
O4 Eu1 O5 104.8(3) . . ?
O4 Eu1 O6 76.3(2) . . ?
O4 Eu1 N1 73.5(2) . . ?
O6 Eu1 N1 137.4(2) . . ?
C18 S2 C17 94.3(4) . . ?
C8 S1 C7 91.0(4) . . ?
C28 S3 C27 93.2(4) . . ?
C20 O3 Eu1 145.1(6) . . ?
C20 O14 Eu2 124.7(5) . . ?
C11 O12 Eu2 135.0(6) . . ?
C21 O13 Eu2 132.2(5) . . ?
C10 O2 Eu1 122.9(5) . . ?
C30 O16 Eu1 137.8(6) . 3_565 ?
C1 O1 Eu1 130.2(5) . . ?
C30 O15 Eu2 123.4(5) . . ?
C19 N4 Eu2 110.3(5) . . ?
C19 N4 C17 107.8(6) . . ?
C17 N4 Eu2 105.4(5) . . ?
C9 N1 Eu1 110.6(5) . . ?
C7 N1 Eu1 112.1(5) . . ?
C7 N1 C9 108.3(7) . . ?
C29 N7 Eu2 111.5(5) . . ?
C29 N7 C27 108.3(6) . . ?
C27 N7 Eu2 105.6(5) . . ?
O7 N2 C2 119.2(8) . . ?
O8 N2 O7 123.1(8) . . ?
O8 N2 C2 117.7(8) . . ?
C11 C16 C17 115.6(8) . . ?
C15 C16 C11 120.0(8) . . ?
C15 C16 C17 124.3(8) . . ?
O23 N8 C22 119.4(7) . . ?
O24 N8 O23 121.1(8) . . ?
O24 N8 C22 119.5(8) . . ?
O19 N5 O20 121.6(9) . . ?
O19 N5 C12 120.9(8) . . ?
O20 N5 C12 117.4(9) . . ?
O10 N3 C4 119.4(8) . . ?
O9 N3 O10 122.0(9) . . ?
O9 N3 C4 118.5(9) . . ?
O26 N9 O25 122.5(9) . . ?
O26 N9 C24 118.9(9) . . ?
O25 N9 C24 118.6(9) . . ?
O22 N6 O21 124.3(8) . . ?
O22 N6 C14 119.5(8) . . ?
O21 N6 C14 116.1(8) . . ?
N1 C9 C10 111.2(7) . . ?
N1 C9 C8 111.5(7) . . ?
C10 C9 C8 110.1(8) . . ?
O11 C10 O2 125.0(8) . . ?
O11 C10 C9 116.2(8) . . ?
O2 C10 C9 118.8(8) . . ?
O3 C20 O14 124.1(8) . . ?
O3 C20 C19 117.9(7) . . ?
O14 C20 C19 118.0(7) . . ?
C5 C6 C7 123.9(8) . . ?
C5 C6 C1 120.2(8) . . ?
C1 C6 C7 115.9(8) . . ?
C6 C5 C4 120.5(8) . . ?
N4 C19 C20 110.3(6) . . ?
N4 C19 C18 109.9(7) . . ?
C18 C19 C20 112.5(7) . . ?
O12 C11 C16 120.0(8) . . ?
O12 C11 C12 123.7(8) . . ?
C12 C11 C16 116.3(8) . . ?
N4 C17 S2 106.8(6) . . ?
N4 C17 C16 111.2(7) . . ?
C16 C17 S2 114.8(6) . . ?
C26 C25 C24 119.4(8) . . ?
C19 C18 S2 106.2(6) . . ?
C5 C4 N3 118.5(9) . . ?
C3 C4 N3 119.8(9) . . ?
C3 C4 C5 121.6(9) . . ?
N7 C29 C30 110.5(7) . . ?
N7 C29 C28 109.8(7) . . ?
C28 C29 C30 111.9(7) . . ?
O13 C21 C22 124.6(7) . . ?
O13 C21 C26 120.2(8) . . ?
C22 C21 C26 115.2(8) . . ?
C16 C15 C14 120.6(8) . . ?
N1 C7 S1 104.2(6) . . ?
C6 C7 S1 114.7(6) . . ?
C6 C7 N1 111.1(8) . . ?
O16 C30 O15 125.1(8) . . ?
O16 C30 C29 116.7(7) . . ?
O15 C30 C29 118.1(7) . . ?
C21 C22 N8 120.4(7) . . ?
C23 C22 N8 116.3(8) . . ?
C23 C22 C21 123.2(8) . . ?
C29 C28 S3 106.4(6) . . ?
N7 C27 S3 108.6(5) . . ?
N7 C27 C26 108.6(7) . . ?
C26 C27 S3 117.1(6) . . ?
C9 C8 S1 106.0(6) . . ?
C4 C3 C2 119.0(9) . . ?
C25 C26 C21 121.7(8) . . ?
C25 C26 C27 123.3(8) . . ?
C21 C26 C27 114.9(7) . . ?
C15 C14 N6 117.7(7) . . ?
C13 C14 N6 120.1(8) . . ?
C13 C14 C15 122.1(8) . . ?
C24 C23 C22 118.8(8) . . ?
O1 C1 C6 119.7(8) . . ?
O1 C1 C2 124.6(8) . . ?
C2 C1 C6 115.5(7) . . ?
C3 C2 N2 116.4(8) . . ?
C3 C2 C1 123.1(8) . . ?
C1 C2 N2 120.4(8) . . ?
C11 C12 N5 121.1(8) . . ?
C13 C12 N5 116.6(8) . . ?
C13 C12 C11 122.3(8) . . ?
C25 C24 N9 119.1(9) . . ?
C23 C24 N9 119.2(8) . . ?
C23 C24 C25 121.7(8) . . ?
C14 C13 C12 118.5(8) . . ?

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
Eu2 O14 C20 O3 -162.9(6) . . . . ?
Eu2 O14 C20 C19 16.2(10) . . . . ?
Eu2 O12 C11 C16 -45.9(12) . . . . ?
Eu2 O12 C11 C12 134.1(8) . . . . ?
Eu2 O13 C21 C22 127.3(7) . . . . ?
Eu2 O13 C21 C26 -51.1(11) . . . . ?
Eu2 O15 C30 O16 -158.5(7) . . . . ?
Eu2 O15 C30 C29 18.9(10) . . . . ?
Eu2 N4 C19 C20 -31.9(7) . . . . ?
Eu2 N4 C19 C18 -156.4(5) . . . . ?
Eu2 N4 C17 S2 153.8(4) . . . . ?
Eu2 N4 C17 C16 -80.2(7) . . . . ?
Eu2 N7 C29 C30 -32.2(8) . . . . ?
Eu2 N7 C29 C28 -156.1(5) . . . . ?
Eu2 N7 C27 S3 148.7(4) . . . . ?
Eu2 N7 C27 C26 -83.0(6) . . . . ?
Eu1 O3 C20 O14 108.6(11) . . . . ?
Eu1 O3 C20 C19 -70.5(13) . . . . ?
Eu1 O2 C10 O11 -150.4(7) . . . . ?
Eu1 O2 C10 C9 27.2(10) . . . . ?
Eu1 O16 C30 O15 13.7(14) 3_565 . . . ?
Eu1 O16 C30 C29 -163.7(6) 3_565 . . . ?
Eu1 O1 C1 C6 -60.7(11) . . . . ?
Eu1 O1 C1 C2 115.1(8) . . . . ?
Eu1 N1 C9 C10 -25.3(8) . . . . ?
Eu1 N1 C9 C8 -148.6(6) . . . . ?
Eu1 N1 C7 S1 165.4(3) . . . . ?
Eu1 N1 C7 C6 -70.6(8) . . . . ?
S3 C27 C26 C25 17.3(12) . . . . ?
S3 C27 C26 C21 -164.5(6) . . . . ?
O3 C20 C19 N4 -166.9(7) . . . . ?
O3 C20 C19 C18 -43.9(10) . . . . ?
O14 C20 C19 N4 13.9(10) . . . . ?
O14 C20 C19 C18 136.9(8) . . . . ?
O12 C11 C12 N5 2.1(14) . . . . ?
O12 C11 C12 C13 -178.7(8) . . . . ?
O13 C21 C22 N8 -0.2(13) . . . . ?
O13 C21 C22 C23 -176.8(8) . . . . ?
O13 C21 C26 C25 178.9(8) . . . . ?
O13 C21 C26 C27 0.6(12) . . . . ?
O1 C1 C2 N2 -0.5(13) . . . . ?
O1 C1 C2 C3 -176.7(9) . . . . ?
O23 N8 C22 C21 21.4(12) . . . . ?
O23 N8 C22 C23 -161.8(8) . . . . ?
O7 N2 C2 C3 -159.6(9) . . . . ?
O7 N2 C2 C1 24.0(13) . . . . ?
O10 N3 C4 C5 7.3(14) . . . . ?
O10 N3 C4 C3 -171.4(10) . . . . ?
O9 N3 C4 C5 -173.9(10) . . . . ?
O9 N3 C4 C3 7.3(15) . . . . ?
O22 N6 C14 C15 -12.4(11) . . . . ?
O22 N6 C14 C13 165.3(8) . . . . ?
O8 N2 C2 C3 20.3(13) . . . . ?
O8 N2 C2 C1 -156.2(9) . . . . ?
O26 N9 C24 C25 -8.4(14) . . . . ?
O26 N9 C24 C23 170.5(9) . . . . ?
O19 N5 C12 C11 -11.8(14) . . . . ?
O19 N5 C12 C13 168.9(9) . . . . ?
O24 N8 C22 C21 -157.7(8) . . . . ?
O24 N8 C22 C23 19.1(12) . . . . ?
O25 N9 C24 C25 171.7(10) . . . . ?
O25 N9 C24 C23 -9.4(15) . . . . ?
O21 N6 C14 C15 170.3(7) . . . . ?
O21 N6 C14 C13 -12.0(11) . . . . ?
O20 N5 C12 C11 165.2(11) . . . . ?
O20 N5 C12 C13 -14.2(15) . . . . ?
N4 C19 C18 S2 27.7(8) . . . . ?
N1 C9 C10 O11 -179.5(8) . . . . ?
N1 C9 C10 O2 2.8(11) . . . . ?
N1 C9 C8 S1 -4.5(9) . . . . ?
N7 C29 C30 O16 -170.6(7) . . . . ?
N7 C29 C30 O15 11.8(11) . . . . ?
N7 C29 C28 S3 32.8(8) . . . . ?
N7 C27 C26 C25 -106.0(9) . . . . ?
N7 C27 C26 C21 72.2(9) . . . . ?
C16 C11 C12 N5 -177.9(8) . . . . ?
C16 C11 C12 C13 1.4(13) . . . . ?
C16 C15 C14 N6 -180.0(7) . . . . ?
C16 C15 C14 C13 2.3(12) . . . . ?
N8 C22 C23 C24 -179.0(8) . . . . ?
N5 C12 C13 C14 179.0(8) . . . . ?
N3 C4 C3 C2 -179.7(9) . . . . ?
N6 C14 C13 C12 -179.2(8) . . . . ?
C9 N1 C7 S1 43.1(8) . . . . ?
C9 N1 C7 C6 167.2(7) . . . . ?
C10 C9 C8 S1 -128.4(7) . . . . ?
C20 C19 C18 S2 -95.5(7) . . . . ?
C6 C5 C4 N3 -179.7(9) . . . . ?
C6 C5 C4 C3 -0.9(15) . . . . ?
C6 C1 C2 N2 175.4(8) . . . . ?
C6 C1 C2 C3 -0.8(13) . . . . ?
C5 C6 C7 S1 8.1(12) . . . . ?
C5 C6 C7 N1 -109.8(10) . . . . ?
C5 C6 C1 O1 177.5(8) . . . . ?
C5 C6 C1 C2 1.4(12) . . . . ?
C5 C4 C3 C2 1.5(15) . . . . ?
C19 N4 C17 S2 36.0(8) . . . . ?
C19 N4 C17 C16 162.0(7) . . . . ?
C11 C16 C17 S2 -166.8(6) . . . . ?
C11 C16 C17 N4 71.8(9) . . . . ?
C11 C16 C15 C14 -1.1(12) . . . . ?
C11 C12 C13 C14 -0.3(13) . . . . ?
C17 S2 C18 C19 -5.5(7) . . . . ?
C17 N4 C19 C20 82.7(8) . . . . ?
C17 N4 C19 C18 -41.8(9) . . . . ?
C17 C16 C11 O12 -2.6(12) . . . . ?
C17 C16 C11 C12 177.4(8) . . . . ?
C17 C16 C15 C14 -179.0(8) . . . . ?
C18 S2 C17 N4 -17.2(7) . . . . ?
C18 S2 C17 C16 -141.0(7) . . . . ?
C4 C3 C2 N2 -177.0(9) . . . . ?
C4 C3 C2 C1 -0.6(14) . . . . ?
C29 N7 C27 S3 29.1(8) . . . . ?
C29 N7 C27 C26 157.4(7) . . . . ?
C21 C22 C23 C24 -2.2(13) . . . . ?
C15 C16 C11 O12 179.4(8) . . . . ?
C15 C16 C11 C12 -0.6(12) . . . . ?
C15 C16 C17 S2 11.1(11) . . . . ?
C15 C16 C17 N4 -110.3(9) . . . . ?
C15 C14 C13 C12 -1.6(13) . . . . ?
C7 S1 C8 C9 25.1(7) . . . . ?
C7 N1 C9 C10 97.9(8) . . . . ?
C7 N1 C9 C8 -25.4(10) . . . . ?
C7 C6 C5 C4 178.5(9) . . . . ?
C7 C6 C1 O1 -1.6(12) . . . . ?
C7 C6 C1 C2 -177.8(8) . . . . ?
C30 C29 C28 S3 -90.3(7) . . . . ?
C22 C21 C26 C25 0.4(12) . . . . ?
C22 C21 C26 C27 -177.9(7) . . . . ?
C22 C23 C24 N9 -178.2(9) . . . . ?
C22 C23 C24 C25 0.7(14) . . . . ?
C28 S3 C27 N7 -8.7(6) . . . . ?
C28 S3 C27 C26 -132.0(7) . . . . ?
C28 C29 C30 O16 -47.9(11) . . . . ?
C28 C29 C30 O15 134.5(8) . . . . ?
C27 S3 C28 C29 -13.1(7) . . . . ?
C27 N7 C29 C30 83.6(8) . . . . ?
C27 N7 C29 C28 -40.3(9) . . . . ?
C8 S1 C7 N1 -39.9(7) . . . . ?
C8 S1 C7 C6 -161.6(7) . . . . ?
C8 C9 C10 O11 -55.4(11) . . . . ?
C8 C9 C10 O2 126.8(8) . . . . ?
C26 C25 C24 N9 -179.9(9) . . . . ?
C26 C25 C24 C23 1.3(14) . . . . ?
C26 C21 C22 N8 178.3(8) . . . . ?
C26 C21 C22 C23 1.7(12) . . . . ?
C1 C6 C5 C4 -0.6(13) . . . . ?
C1 C6 C7 S1 -172.7(6) . . . . ?
C1 C6 C7 N1 69.4(10) . . . . ?
C24 C25 C26 C21 -1.8(13) . . . . ?
C24 C25 C26 C27 176.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.996(15)
2 0.004(15)

