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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_moa42
_database_code_depnum_ccdc_archive 'CCDC 2018814'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44.84 H58.87 Dy I0.03 N2 O S1.97'
_chemical_formula_sum            'C44.84 H58.87 Dy I0.03 N2 O S1.98'
_chemical_formula_weight         870.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1737(3)
_cell_length_b                   11.3349(4)
_cell_length_c                   18.2940(5)
_cell_angle_alpha                88.5000(10)
_cell_angle_beta                 81.1760(10)
_cell_angle_gamma                65.0310(10)
_cell_volume                     2073.65(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0751 before and 0.0283 after correction. The Ratio of minimum to maximum transmission is 0.8063. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17676
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.944
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8963
_reflns_number_total             9547
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+0.9218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43B-C42 \\sim C43A-C42 \\sim C44A-C45 \\sim C44B-C45
 with sigma of 0.02
 C44A-C43A \\sim C44B-C43B
 with sigma of 0.02
3. Others
 Sof(H42C)=Sof(H42D)=Sof(H45C)=Sof(H45D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=
 Sof(C44B)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(H45A)=Sof(H45B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(C44A)=Sof(H44A)=Sof(H44B)=FVAR(1)
 Sof(I1)=1-FVAR(2)
 Sof(S2)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42(H42C,H42D), C45(H45A,H45B), C45(H45C,H45D), C43A(H43A,
 H43B), C44A(H44A,H44B), C43B(H43C,H43D), C44B(H44C,H44D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.52858(2) 0.71490(2) 0.27880(2) 0.01371(3) Uani 1 1 d . . . . .
I1 I 0.4219(7) 0.5143(6) 0.3018(3) 0.032(2) Uiso 0.0262(7) 1 d . . P A 2
S1 S 0.71123(5) 0.79902(5) 0.29778(3) 0.02228(10) Uani 1 1 d . . . . .
S2 S 0.52377(5) 0.48780(5) 0.31190(3) 0.01998(11) Uani 0.9738(7) 1 d . . P A 1
O1 O 0.44326(13) 0.77342(12) 0.40847(6) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.60730(15) 0.66730(14) 0.14886(8) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.35128(14) 0.87173(14) 0.23074(8) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.52917(18) 0.69396(18) 0.09696(9) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.39280(18) 0.78008(18) 0.10694(9) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.347267 0.777065 0.067728 0.023 Uiso 1 1 calc R . . . .
C3 C 0.31335(18) 0.86928(17) 0.16499(10) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.5843(2) 0.6297(2) 0.01964(10) 0.0276(4) Uani 1 1 d . . . . .
H4A H 0.681169 0.602506 0.009753 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.542008 0.691940 -0.016973 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.565210 0.553375 0.016386 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.1778(2) 0.9660(2) 0.14984(11) 0.0285(4) Uani 1 1 d . . . . .
H5A H 0.111809 0.930753 0.165089 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.182211 0.981883 0.096795 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.151474 1.047972 0.177821 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.75126(18) 0.59806(18) 0.12611(9) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.82453(19) 0.67392(19) 0.10694(9) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.9632(2) 0.6089(2) 0.08913(10) 0.0251(4) Uani 1 1 d . . . . .
H8 H 1.013406 0.658156 0.075553 0.030 Uiso 1 1 calc R . . . .
C9 C 1.0296(2) 0.4754(2) 0.09062(11) 0.0294(4) Uani 1 1 d . . . . .
H9 H 1.124349 0.433642 0.079614 0.035 Uiso 1 1 calc R . . . .
C10 C 0.95727(19) 0.4030(2) 0.10821(10) 0.0254(4) Uani 1 1 d . . . . .
H10 H 1.003448 0.310931 0.108813 0.030 Uiso 1 1 calc R . . . .
C11 C 0.81759(18) 0.46130(18) 0.12525(10) 0.0201(4) Uani 1 1 d . . . . .
C12 C 0.7562(2) 0.82148(19) 0.10385(10) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.673436 0.853302 0.141677 0.029 Uiso 1 1 calc R . . . .
C13 C 0.8425(3) 0.8884(2) 0.12246(13) 0.0380(5) Uani 1 1 d . . . . .
H13A H 0.878041 0.854202 0.168120 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.787859 0.982478 0.129344 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.916705 0.871125 0.081816 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.7135(2) 0.8641(2) 0.02829(12) 0.0369(5) Uani 1 1 d . . . . .
H14A H 0.792164 0.829930 -0.010436 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.671456 0.959459 0.028033 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.649531 0.830248 0.018919 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.7481(2) 0.37084(18) 0.13873(11) 0.0240(4) Uani 1 1 d . . . . .
H15 H 0.650868 0.424841 0.156377 0.029 Uiso 1 1 calc R . . . .
C16 C 0.8042(2) 0.2721(2) 0.19742(12) 0.0307(5) Uani 1 1 d . . . . .
H16A H 0.895982 0.210689 0.178146 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.748675 0.224415 0.209486 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.803718 0.318126 0.242147 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.7620(3) 0.2951(2) 0.06672(13) 0.0401(6) Uani 1 1 d . . . . .
H17A H 0.729059 0.356692 0.028055 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.709642 0.243825 0.075688 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.856295 0.236684 0.050671 0.060 Uiso 1 1 calc GR . . . .
C18 C 0.27324(17) 0.98356(16) 0.28131(9) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.15901(18) 0.99203(18) 0.33049(10) 0.0194(4) Uani 1 1 d . . . . .
C20 C 0.0951(2) 1.0996(2) 0.38027(11) 0.0278(4) Uani 1 1 d . . . . .
H20 H 0.017389 1.107672 0.413324 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1412(2) 1.1943(2) 0.38300(13) 0.0335(5) Uani 1 1 d . . . . .
H21 H 0.096358 1.265677 0.418037 0.040 Uiso 1 1 calc R . . . .
C22 C 0.2523(2) 1.18511(19) 0.33473(12) 0.0290(4) Uani 1 1 d . . . . .
H22 H 0.283556 1.250794 0.336783 0.035 Uiso 1 1 calc R . . . .
C23 C 0.32009(19) 1.08123(18) 0.28282(10) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.10056(19) 0.89252(19) 0.33170(10) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.157023 0.822092 0.293170 0.026 Uiso 1 1 calc R . . . .
C25 C 0.1001(2) 0.8314(2) 0.40716(11) 0.0309(5) Uani 1 1 d . . . . .
H25A H 0.192213 0.784906 0.416796 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.059116 0.770148 0.407274 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.048802 0.899965 0.445787 0.046 Uiso 1 1 calc GR . . . .
C26 C -0.0431(2) 0.9548(2) 0.31462(12) 0.0324(5) Uani 1 1 d . . . . .
H26A H -0.101419 1.017863 0.354662 0.049 Uiso 1 1 calc GR . . . .
H26B H -0.074484 0.886873 0.310420 0.049 Uiso 1 1 calc GR . . . .
H26C H -0.045043 0.999282 0.267866 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.4381(2) 1.0787(2) 0.22796(11) 0.0279(4) Uani 1 1 d . . . . .
H27 H 0.497444 0.985541 0.212604 0.033 Uiso 1 1 calc R . . . .
C28 C 0.5219(2) 1.1353(2) 0.26015(14) 0.0404(6) Uani 1 1 d . . . . .
H28A H 0.470653 1.229632 0.268569 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.604124 1.117130 0.225340 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.544595 1.095331 0.307223 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.3904(3) 1.1499(3) 0.15856(15) 0.0593(8) Uani 1 1 d . . . . .
H29A H 0.346169 1.106357 0.134760 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.467217 1.148746 0.124055 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.327128 1.240289 0.172396 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.76534(17) 0.66877(18) 0.35739(10) 0.0184(4) Uani 1 1 d . . . . .
C31 C 0.79278(18) 0.54240(19) 0.33404(10) 0.0218(4) Uani 1 1 d . . . . .
H31 H 0.789281 0.525210 0.284052 0.026 Uiso 1 1 calc R . . . .
C32 C 0.8252(2) 0.4410(2) 0.38286(11) 0.0262(4) Uani 1 1 d . . . . .
H32 H 0.839837 0.356422 0.366620 0.031 Uiso 1 1 calc R . . . .
C33 C 0.8361(2) 0.4636(2) 0.45476(11) 0.0279(4) Uani 1 1 d . . . . .
H33 H 0.857704 0.394892 0.488294 0.033 Uiso 1 1 calc R . . . .
C34 C 0.8153(2) 0.5875(2) 0.47772(10) 0.0265(4) Uani 1 1 d . . . . .
H34 H 0.825826 0.602475 0.526692 0.032 Uiso 1 1 calc R . . . .
C35 C 0.77968(19) 0.6888(2) 0.43041(10) 0.0226(4) Uani 1 1 d . . . . .
H35 H 0.764605 0.773190 0.447309 0.027 Uiso 1 1 calc R . . . .
C42 C 0.4203(2) 0.89833(19) 0.44250(10) 0.0242(4) Uani 1 1 d D . . . .
H42A H 0.333101 0.967160 0.434027 0.029 Uiso 0.819(8) 1 calc R . P B 1
H42B H 0.491788 0.924996 0.421574 0.029 Uiso 0.819(8) 1 calc R . P B 1
H42C H 0.364136 0.971508 0.414543 0.029 Uiso 0.181(8) 1 calc R . P B 2
H42D H 0.506288 0.903778 0.443007 0.029 Uiso 0.181(8) 1 calc R . P B 2
C45 C 0.4441(2) 0.68316(19) 0.46783(10) 0.0247(4) Uani 1 1 d D . . . .
H45A H 0.536843 0.623630 0.473609 0.030 Uiso 0.819(8) 1 calc R . P B 1
H45B H 0.396669 0.630602 0.456976 0.030 Uiso 0.819(8) 1 calc R . P B 1
H45C H 0.529092 0.603363 0.461195 0.030 Uiso 0.181(8) 1 calc R . P B 2
H45D H 0.368754 0.658380 0.469396 0.030 Uiso 0.181(8) 1 calc R . P B 2
C36 C 0.3663(2) 0.52210(17) 0.28606(11) 0.0166(4) Uani 0.9738(7) 1 d . . P A 1
C37 C 0.2653(2) 0.51330(19) 0.33807(11) 0.0240(4) Uani 0.9738(7) 1 d . . P A 1
H37 H 0.281978 0.489421 0.386920 0.029 Uiso 0.9738(7) 1 calc R . P A 1
C38 C 0.1409(2) 0.5388(2) 0.31970(12) 0.0285(5) Uani 0.9738(7) 1 d . . P A 1
H38 H 0.073759 0.531817 0.355891 0.034 Uiso 0.9738(7) 1 calc R . P A 1
C39 C 0.1141(2) 0.5744(2) 0.24908(12) 0.0315(5) Uani 0.9738(7) 1 d . . P A 1
H39 H 0.028611 0.593130 0.236631 0.038 Uiso 0.9738(7) 1 calc R . P A 1
C40 C 0.2137(2) 0.5822(2) 0.19679(12) 0.0331(5) Uani 0.9738(7) 1 d . . P A 1
H40 H 0.196350 0.606524 0.148095 0.040 Uiso 0.9738(7) 1 calc R . P A 1
C41 C 0.3390(2) 0.5548(2) 0.21473(11) 0.0251(4) Uani 0.9738(7) 1 d . . P A 1
H41 H 0.406856 0.558564 0.177772 0.030 Uiso 0.9738(7) 1 calc R . P A 1
C43A C 0.4215(4) 0.8756(3) 0.52450(13) 0.0298(8) Uani 0.819(8) 1 d D . P B 1
H43A H 0.360694 0.955612 0.554687 0.036 Uiso 0.819(8) 1 calc R . P B 1
H43B H 0.512749 0.846436 0.536692 0.036 Uiso 0.819(8) 1 calc R . P B 1
C44A C 0.3726(4) 0.7692(3) 0.53694(13) 0.0287(7) Uani 0.819(8) 1 d D . P B 1
H44A H 0.399441 0.721982 0.582229 0.034 Uiso 0.819(8) 1 calc R . P B 1
H44B H 0.274330 0.804604 0.540165 0.034 Uiso 0.819(8) 1 calc R . P B 1
C43B C 0.3499(15) 0.9039(11) 0.5205(5) 0.025(3) Uiso 0.181(8) 1 d D . P B 2
H43C H 0.254012 0.925199 0.522021 0.031 Uiso 0.181(8) 1 calc R . P B 2
H43D H 0.359422 0.966629 0.553189 0.031 Uiso 0.181(8) 1 calc R . P B 2
C44B C 0.4286(17) 0.7641(12) 0.5398(7) 0.032(4) Uiso 0.181(8) 1 d D . P B 2
H44C H 0.379300 0.739619 0.582645 0.038 Uiso 0.181(8) 1 calc R . P B 2
H44D H 0.516962 0.750739 0.551419 0.038 Uiso 0.181(8) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 I1 2.975(6) . ?
Dy1 S1 2.6595(5) . ?
Dy1 S2 2.6497(5) . ?
Dy1 O1 2.4148(12) . ?
Dy1 N1 2.3959(14) . ?
Dy1 N2 2.3102(15) . ?
S1 C30 1.7603(19) . ?
S2 C36 1.772(2) . ?
O1 C42 1.466(2) . ?
O1 C45 1.471(2) . ?
N1 C1 1.331(2) . ?
N1 C6 1.457(2) . ?
N2 C3 1.340(2) . ?
N2 C18 1.451(2) . ?
C1 C2 1.406(3) . ?
C1 C4 1.522(2) . ?
C2 C3 1.395(3) . ?
C3 C5 1.511(3) . ?
C6 C7 1.422(2) . ?
C6 C11 1.407(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.521(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.400(3) . ?
C11 C15 1.522(3) . ?
C12 C13 1.533(3) . ?
C12 C14 1.531(3) . ?
C15 C16 1.533(3) . ?
C15 C17 1.543(3) . ?
C18 C19 1.413(2) . ?
C18 C23 1.413(2) . ?
C19 C20 1.396(3) . ?
C19 C24 1.522(2) . ?
C20 C21 1.378(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.520(3) . ?
C24 C25 1.529(3) . ?
C24 C26 1.536(3) . ?
C27 C28 1.526(3) . ?
C27 C29 1.530(3) . ?
C30 C31 1.396(3) . ?
C30 C35 1.405(2) . ?
C31 C32 1.394(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.376(3) . ?
C42 C43A 1.516(3) . ?
C42 C43B 1.509(10) . ?
C45 C44A 1.511(3) . ?
C45 C44B 1.569(11) . ?
C36 C37 1.396(3) . ?
C36 C41 1.391(3) . ?
C37 C38 1.388(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.384(3) . ?
C40 C41 1.390(3) . ?
C43A C44A 1.519(4) . ?
C43B C44B 1.516(14) . ?

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
S1 Dy1 I1 149.75(14) . . ?
S2 Dy1 S1 128.790(15) . . ?
O1 Dy1 I1 85.38(12) . . ?
O1 Dy1 S1 85.93(3) . . ?
O1 Dy1 S2 85.13(3) . . ?
N1 Dy1 I1 96.18(12) . . ?
N1 Dy1 S1 93.75(3) . . ?
N1 Dy1 S2 97.14(4) . . ?
N1 Dy1 O1 177.30(5) . . ?
N2 Dy1 I1 97.85(15) . . ?
N2 Dy1 S1 112.04(4) . . ?
N2 Dy1 S2 119.12(4) . . ?
N2 Dy1 O1 98.09(5) . . ?
N2 Dy1 N1 79.54(5) . . ?
C30 S1 Dy1 84.65(6) . . ?
C36 S2 Dy1 97.21(6) . . ?
C42 O1 Dy1 123.11(10) . . ?
C42 O1 C45 108.30(13) . . ?
C45 O1 Dy1 126.31(10) . . ?
C1 N1 Dy1 124.84(12) . . ?
C1 N1 C6 118.13(14) . . ?
C6 N1 Dy1 116.95(10) . . ?
C3 N2 Dy1 128.34(12) . . ?
C3 N2 C18 118.75(15) . . ?
C18 N2 Dy1 112.89(10) . . ?
N1 C1 C2 124.97(16) . . ?
N1 C1 C4 120.83(17) . . ?
C2 C1 C4 114.20(16) . . ?
C3 C2 C1 130.59(16) . . ?
N2 C3 C2 123.70(16) . . ?
N2 C3 C5 120.56(16) . . ?
C2 C3 C5 115.73(16) . . ?
C7 C6 N1 117.59(16) . . ?
C11 C6 N1 121.89(15) . . ?
C11 C6 C7 120.48(17) . . ?
C6 C7 C12 122.16(17) . . ?
C8 C7 C6 118.04(18) . . ?
C8 C7 C12 119.79(16) . . ?
C9 C8 C7 121.97(18) . . ?
C10 C9 C8 119.37(19) . . ?
C9 C10 C11 121.87(19) . . ?
C6 C11 C15 124.65(17) . . ?
C10 C11 C6 118.21(17) . . ?
C10 C11 C15 117.10(17) . . ?
C7 C12 C13 113.11(18) . . ?
C7 C12 C14 111.74(16) . . ?
C14 C12 C13 109.23(17) . . ?
C11 C15 C16 112.18(16) . . ?
C11 C15 C17 110.98(16) . . ?
C16 C15 C17 108.32(17) . . ?
C19 C18 N2 121.78(15) . . ?
C23 C18 N2 117.41(15) . . ?
C23 C18 C19 120.71(16) . . ?
C18 C19 C24 124.10(16) . . ?
C20 C19 C18 117.67(17) . . ?
C20 C19 C24 118.22(16) . . ?
C21 C20 C19 122.09(18) . . ?
C22 C21 C20 119.68(18) . . ?
C21 C22 C23 121.32(18) . . ?
C18 C23 C27 121.96(16) . . ?
C22 C23 C18 118.51(17) . . ?
C22 C23 C27 119.49(17) . . ?
C19 C24 C25 110.87(15) . . ?
C19 C24 C26 111.36(16) . . ?
C25 C24 C26 108.72(16) . . ?
C23 C27 C28 113.58(17) . . ?
C23 C27 C29 110.33(19) . . ?
C28 C27 C29 109.89(19) . . ?
C31 C30 S1 120.98(14) . . ?
C31 C30 C35 117.78(17) . . ?
C35 C30 S1 121.22(14) . . ?
C32 C31 C30 121.10(17) . . ?
C33 C32 C31 120.00(19) . . ?
C32 C33 C34 119.47(18) . . ?
C35 C34 C33 120.83(18) . . ?
C34 C35 C30 120.71(18) . . ?
O1 C42 C43A 105.53(16) . . ?
O1 C42 C43B 106.4(5) . . ?
O1 C45 C44A 105.10(16) . . ?
O1 C45 C44B 103.3(5) . . ?
C37 C36 S2 119.61(16) . . ?
C41 C36 S2 122.64(15) . . ?
C41 C36 C37 117.7(2) . . ?
C38 C37 C36 121.2(2) . . ?
C39 C38 C37 120.41(19) . . ?
C38 C39 C40 119.0(2) . . ?
C39 C40 C41 120.7(2) . . ?
C40 C41 C36 120.91(19) . . ?
C42 C43A C44A 103.1(2) . . ?
C45 C44A C43A 101.0(2) . . ?
C42 C43B C44B 98.9(9) . . ?
C43B C44B C45 103.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_moa40_2
_database_code_depnum_ccdc_archive 'CCDC 2018816'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H49 Dy I2 N2 O, C2 H4 O0.5'
_chemical_formula_sum            'C35 H53 Dy I2 N2 O1.50'
_chemical_formula_weight         942.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.9845(6)
_cell_length_b                   12.1125(3)
_cell_length_c                   21.4148(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.2470(10)
_cell_angle_gamma                90
_cell_volume                     7441.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    3.697
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0786 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.7977. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6389
_reflns_number_total             7616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+7.6537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          ?
# start Validation Reply Form
_vrf_PLAT220_moa40_2             
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.2 Ratio
RESPONSE: Atoms of one iso-propyl group are slightly disordered
which was not resolved
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C27, C29, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C1S(H1SA,
 H1SB), C2S(H2SA,H2SB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.60875(2) 0.67597(2) 0.49211(2) 0.01820(5) Uani 1 1 d . . . . .
I1 I 0.63796(2) 0.61292(2) 0.38334(2) 0.02998(7) Uani 1 1 d . . . . .
I2 I 0.54980(2) 0.63264(2) 0.56469(2) 0.03029(7) Uani 1 1 d . . . . .
O1 O 0.53488(7) 0.70937(18) 0.39799(11) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.64648(9) 0.8389(2) 0.52008(13) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.67428(9) 0.6184(2) 0.58686(13) 0.0198(6) Uani 1 1 d . . . . .
C1 C 0.69249(11) 0.8470(3) 0.54217(16) 0.0199(7) Uani 1 1 d . . . . .
C2 C 0.72283(11) 0.7576(3) 0.56978(16) 0.0229(8) Uani 1 1 d . . . . .
H2 H 0.753009 0.767870 0.572384 0.027 Uiso 1 1 calc R . . . .
C3 C 0.71578(12) 0.6556(3) 0.59415(17) 0.0233(8) Uani 1 1 d . . . . .
C4 C 0.71422(12) 0.9562(3) 0.53903(19) 0.0312(9) Uani 1 1 d . . . . .
H4A H 0.720671 0.957341 0.498351 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.743412 0.966035 0.581433 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.692690 1.016275 0.535263 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.75866(12) 0.5849(3) 0.6317(2) 0.0372(10) Uani 1 1 d . . . . .
H5A H 0.761868 0.566301 0.678149 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.786299 0.625635 0.636086 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.755598 0.516923 0.605203 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.61549(10) 0.9333(3) 0.49987(16) 0.0164(7) Uani 1 1 d . . . . .
C7 C 0.59863(11) 0.9803(3) 0.43372(16) 0.0206(7) Uani 1 1 d . . . . .
C8 C 0.56474(11) 1.0620(3) 0.41495(18) 0.0248(8) Uani 1 1 d . . . . .
H8 H 0.552711 1.093559 0.369730 0.030 Uiso 1 1 calc R . . . .
C9 C 0.54836(12) 1.0978(3) 0.46108(19) 0.0282(8) Uani 1 1 d . . . . .
H9 H 0.525184 1.153728 0.447653 0.034 Uiso 1 1 calc R . . . .
C10 C 0.56573(12) 1.0522(3) 0.52698(18) 0.0263(8) Uani 1 1 d . . . . .
H10 H 0.554146 1.077603 0.558328 0.032 Uiso 1 1 calc R . . . .
C11 C 0.59971(11) 0.9702(3) 0.54868(16) 0.0203(7) Uani 1 1 d . . . . .
C12 C 0.61582(12) 0.9475(3) 0.37987(17) 0.0258(8) Uani 1 1 d . . . . .
H12 H 0.640130 0.888971 0.400804 0.031 Uiso 1 1 calc R . . . .
C13 C 0.57668(13) 0.9013(3) 0.31334(18) 0.0361(9) Uani 1 1 d . . . . .
H13A H 0.562395 0.837867 0.324870 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.589474 0.877903 0.281471 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.553069 0.958550 0.290976 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.63827(13) 1.0472(3) 0.3624(2) 0.0360(10) Uani 1 1 d . . . . .
H14A H 0.614745 1.104841 0.340593 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.650925 1.024524 0.330258 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.663503 1.076110 0.405270 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.61948(11) 0.9246(3) 0.62190(16) 0.0229(8) Uani 1 1 d . . . . .
H15 H 0.624686 0.843765 0.618943 0.028 Uiso 1 1 calc R . . . .
C16 C 0.66648(13) 0.9758(3) 0.66834(18) 0.0377(10) Uani 1 1 d . . . . .
H16A H 0.688175 0.962685 0.648106 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.678854 0.942310 0.714723 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.662706 1.055463 0.672110 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.58666(13) 0.9372(3) 0.65637(19) 0.0356(9) Uani 1 1 d . . . . .
H17A H 0.584666 1.015288 0.666812 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.598781 0.894408 0.699640 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.555579 0.910091 0.624663 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.67339(11) 0.5246(3) 0.62871(17) 0.0248(8) Uani 1 1 d . . . . .
C19 C 0.67751(11) 0.5448(3) 0.69595(17) 0.0243(8) Uani 1 1 d . . . . .
C20 C 0.67569(12) 0.4555(3) 0.73491(19) 0.0328(9) Uani 1 1 d . . . . .
H20 H 0.679733 0.467033 0.781132 0.039 Uiso 1 1 calc R . . . .
C21 C 0.66815(14) 0.3507(3) 0.7080(2) 0.0405(10) Uani 1 1 d . . . . .
H21 H 0.666658 0.290672 0.735523 0.049 Uiso 1 1 calc R . . . .
C22 C 0.66271(14) 0.3320(3) 0.6414(2) 0.0427(10) Uani 1 1 d . . . . .
H22 H 0.656832 0.259187 0.623031 0.051 Uiso 1 1 calc R . . . .
C23 C 0.66571(13) 0.4182(3) 0.60085(19) 0.0320(9) Uani 1 1 d . . . . .
C24 C 0.68316(13) 0.6599(3) 0.72648(18) 0.0294(9) Uani 1 1 d . . . . .
H24 H 0.673352 0.713637 0.687057 0.035 Uiso 1 1 calc R . . . .
C25 C 0.65261(15) 0.6796(4) 0.7632(2) 0.0509(12) Uani 1 1 d . . . . .
H25A H 0.620228 0.661126 0.731646 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.654562 0.757408 0.776763 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.663344 0.632995 0.804797 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.73325(15) 0.6856(4) 0.7764(3) 0.0628(14) Uani 1 1 d . . . . .
H26A H 0.744050 0.633518 0.815384 0.094 Uiso 1 1 calc GR . . . .
H26B H 0.735304 0.761065 0.794023 0.094 Uiso 1 1 calc GR . . . .
H26C H 0.752834 0.678902 0.751997 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.65820(15) 0.3957(3) 0.5268(2) 0.0424(10) Uani 1 1 d . U . . .
H27 H 0.668219 0.462968 0.509862 0.051 Uiso 1 1 calc R . . . .
C28 C 0.60615(17) 0.3772(4) 0.4789(2) 0.0680(15) Uani 1 1 d . U . . .
H28A H 0.595948 0.308296 0.491821 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.601253 0.372614 0.430435 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.588074 0.439006 0.483881 0.102 Uiso 1 1 calc GR . . . .
C29 C 0.6871(2) 0.2983(4) 0.5219(3) 0.097(2) Uani 1 1 d . U . . .
H29A H 0.720274 0.312666 0.551437 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.681881 0.289070 0.473528 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.677793 0.230851 0.537688 0.146 Uiso 1 1 calc GR . . . .
C30 C 0.50061(12) 0.7915(3) 0.3954(2) 0.0309(9) Uani 1 1 d . . . . .
H30A H 0.497583 0.850940 0.361914 0.037 Uiso 1 1 calc R . . . .
H30B H 0.509815 0.824759 0.441861 0.037 Uiso 1 1 calc R . . . .
C31 C 0.45564(12) 0.7290(3) 0.3721(2) 0.0348(9) Uani 1 1 d . . . . .
H31A H 0.428450 0.777958 0.347631 0.042 Uiso 1 1 calc R . . . .
H31B H 0.453140 0.693880 0.412096 0.042 Uiso 1 1 calc R . . . .
C32 C 0.45915(12) 0.6431(3) 0.3232(2) 0.0337(9) Uani 1 1 d . . . . .
H32A H 0.439288 0.578294 0.319413 0.040 Uiso 1 1 calc R . . . .
H32B H 0.449954 0.674285 0.276257 0.040 Uiso 1 1 calc R . . . .
C33 C 0.51007(12) 0.6124(3) 0.35754(18) 0.0319(9) Uani 1 1 d . . . . .
H33A H 0.515420 0.547749 0.388416 0.038 Uiso 1 1 calc R . . . .
H33B H 0.520910 0.594178 0.322039 0.038 Uiso 1 1 calc R . . . .
O1S O 0.500000 0.1827(3) 0.250000 0.0514(11) Uani 1 2 d S T P . .
C1S C 0.47047(18) 0.2518(4) 0.2631(3) 0.0721(16) Uani 1 1 d . . . . .
H1SA H 0.472841 0.234925 0.309790 0.087 Uiso 1 1 calc R . . . .
H1SB H 0.437964 0.237312 0.228465 0.087 Uiso 1 1 calc R . . . .
C2S C 0.4807(2) 0.3640(4) 0.2604(4) 0.113(3) Uani 1 1 d . . . . .
H2SA H 0.490528 0.399459 0.306391 0.136 Uiso 1 1 calc R . . . .
H2SB H 0.453140 0.403707 0.225623 0.136 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 I1 2.9675(2) . ?
Dy1 I2 2.9729(3) . ?
Dy1 O1 2.366(2) . ?
Dy1 N1 2.252(3) . ?
Dy1 N2 2.288(3) . ?
O1 C30 1.463(4) . ?
O1 C33 1.467(4) . ?
N1 C1 1.335(4) . ?
N1 C6 1.448(4) . ?
N2 C3 1.344(4) . ?
N2 C18 1.455(4) . ?
C1 C2 1.398(5) . ?
C1 C4 1.510(5) . ?
C2 C3 1.398(5) . ?
C3 C5 1.512(5) . ?
C6 C7 1.395(4) . ?
C6 C11 1.419(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.533(4) . ?
C8 C9 1.377(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.392(5) . ?
C11 C15 1.512(4) . ?
C12 C13 1.527(5) . ?
C12 C14 1.534(5) . ?
C15 C16 1.520(5) . ?
C15 C17 1.535(4) . ?
C18 C19 1.408(4) . ?
C18 C23 1.395(5) . ?
C19 C20 1.383(5) . ?
C19 C24 1.517(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.377(6) . ?
C22 C23 1.389(5) . ?
C23 C27 1.521(5) . ?
C24 C25 1.519(5) . ?
C24 C26 1.514(5) . ?
C27 C28 1.537(6) . ?
C27 C29 1.531(6) . ?
C30 C31 1.502(5) . ?
C31 C32 1.515(5) . ?
C32 C33 1.507(5) . ?
O1S C1S 1.380(5) 2_655 ?
O1S C1S 1.380(5) . ?
C1S C2S 1.405(7) . ?
C2S C2S 1.488(9) 2_655 ?

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
I1 Dy1 I2 149.036(9) . . ?
O1 Dy1 I1 85.28(5) . . ?
O1 Dy1 I2 81.39(5) . . ?
N1 Dy1 I1 96.70(6) . . ?
N1 Dy1 I2 113.88(6) . . ?
N1 Dy1 O1 107.00(8) . . ?
N1 Dy1 N2 81.85(9) . . ?
N2 Dy1 I1 97.75(6) . . ?
N2 Dy1 I2 91.53(6) . . ?
N2 Dy1 O1 170.32(8) . . ?
C30 O1 Dy1 126.71(19) . . ?
C30 O1 C33 108.8(2) . . ?
C33 O1 Dy1 116.22(19) . . ?
C1 N1 Dy1 122.3(2) . . ?
C1 N1 C6 123.4(3) . . ?
C6 N1 Dy1 113.38(19) . . ?
C3 N2 Dy1 118.1(2) . . ?
C3 N2 C18 118.5(3) . . ?
C18 N2 Dy1 121.6(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 C4 120.3(3) . . ?
C2 C1 C4 116.7(3) . . ?
C3 C2 C1 130.2(3) . . ?
N2 C3 C2 124.6(3) . . ?
N2 C3 C5 119.3(3) . . ?
C2 C3 C5 116.2(3) . . ?
C7 C6 N1 122.1(3) . . ?
C7 C6 C11 121.1(3) . . ?
C11 C6 N1 116.6(3) . . ?
C6 C7 C12 123.5(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C12 117.4(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 119.9(3) . . ?
C9 C10 C11 121.9(3) . . ?
C6 C11 C15 121.8(3) . . ?
C10 C11 C6 117.3(3) . . ?
C10 C11 C15 120.9(3) . . ?
C7 C12 C14 110.0(3) . . ?
C13 C12 C7 112.2(3) . . ?
C13 C12 C14 109.9(3) . . ?
C11 C15 C16 111.6(3) . . ?
C11 C15 C17 113.7(3) . . ?
C16 C15 C17 109.5(3) . . ?
C19 C18 N2 118.4(3) . . ?
C23 C18 N2 120.4(3) . . ?
C23 C18 C19 121.1(3) . . ?
C18 C19 C24 122.7(3) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C24 119.2(3) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 120.4(4) . . ?
C21 C22 C23 120.8(4) . . ?
C18 C23 C27 121.9(3) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C27 119.7(4) . . ?
C19 C24 C25 112.7(3) . . ?
C26 C24 C19 112.4(3) . . ?
C26 C24 C25 109.0(3) . . ?
C23 C27 C28 110.3(3) . . ?
C23 C27 C29 112.8(3) . . ?
C29 C27 C28 110.6(4) . . ?
O1 C30 C31 105.1(3) . . ?
C30 C31 C32 102.9(3) . . ?
C33 C32 C31 103.1(3) . . ?
O1 C33 C32 106.0(3) . . ?
C1S O1S C1S 105.4(5) 2_655 . ?
O1S C1S C2S 112.7(4) . . ?
C1S C2S C2S 104.5(3) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_moa50
_database_code_depnum_ccdc_archive 'CCDC 2018819'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H57 I2 N2 O2 Tb'
_chemical_formula_sum            'C37 H57 I2 N2 O2 Tb'
_chemical_formula_weight         974.56
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.1978(6)
_cell_length_b                   19.5799(6)
_cell_length_c                   22.8398(8)
_cell_angle_alpha                102.7210(10)
_cell_angle_beta                 106.1380(10)
_cell_angle_gamma                97.7610(10)
_cell_volume                     7866.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0542 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8881. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         0.964
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19513
_reflns_number_total             32268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         32268
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+13.9301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C334 \\sim C335-C334 \\sim C337-C336 \\sim C1-C337
 with sigma of 0.02
 C335-C336 \\sim C2-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C433) \\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(C431) \\sim Ueq,
Uanis(C430) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C417) \\sim Ueq, Uanis(C415) \\sim Ueq, Uanis(C416) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C334, C337, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C334, C337, C335, C336
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O401, C430, C431, C432, C433
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C415, C416, C417
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Tb41)=Sof(I42A)=1-FVAR(1)
 Sof(Tb1)=Sof(I42B)=FVAR(1)
 Sof(H33K)=Sof(H33L)=Sof(H33O)=Sof(H33P)=Sof(C335)=Sof(H33Q)=Sof(H33R)=
 Sof(C336)=Sof(H33S)=Sof(H33T)=1-FVAR(2)
 Sof(H33I)=Sof(H33J)=Sof(H33M)=Sof(H33N)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C112(H112), C115(H115), C124(H124), C127(H127), C212(H212), C215(H215),
 C224(H224), C227(H227), C312(H312), C315(H315), C324(H324), C327(H327),
 C412(H412), C415(H415), C424(H424), C427(H427)
6.b Secondary CH2 refined with riding coordinates:
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,
 H13J), C135(H13K,H13L), C136(H13M,H13N), C137(H13O,H13P), C230(H23A,H23B),
 C231(H23C,H23D), C232(H23E,H23F), C233(H23G,H23H), C234(H23I,H23J), C235(H23K,
 H23L), C236(H23M,H23N), C237(H23O,H23P), C330(H33A,H33B), C331(H33C,H33D),
 C332(H33E,H33F), C333(H33G,H33H), C334(H33K,H33L), C334(H33I,H33J), C337(H33O,
 H33P), C337(H33M,H33N), C1(H1A,H1B), C2(H2A,H2B), C335(H33Q,H33R), C336(H33S,
 H33T), C430(H43A,H43B), C431(H43C,H43D), C432(H43E,H43F), C433(H43G,H43H),
 C434(H43I,H43J), C435(H43K,H43L), C436(H43M,H43N), C437(H43O,H43P)
6.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C108(H108), C109(H109), C110(H110), C120(H120), C121(H121),
 C122(H122), C202(H202), C208(H208), C209(H209), C210(H210), C220(H220),
 C221(H221), C222(H222), C302(H302), C308(H308), C309(H309), C310(H310),
 C320(H320), C321(H321), C322(H322), C402(H402), C408(H408), C409(H409),
 C410(H410), C420(H420), C421(H421), C422(H422)
6.d Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C113(H11A,H11B,H11C), C114(H11D,
 H11E,H11F), C116(H11G,H11H,H11I), C117(H11J,H11K,H11L), C125(H12A,H12B,H12C),
 C126(H12D,H12E,H12F), C128(H12G,H12H,H12I), C129(H12J,H12K,H12L), C204(H20A,
 H20B,H20C), C205(H20D,H20E,H20F), C213(H21A,H21B,H21C), C214(H21D,H21E,H21F),
 C216(H21G,H21H,H21I), C217(H21J,H21K,H21L), C225(H22A,H22B,H22C), C226(H22D,
 H22E,H22F), C228(H22G,H22H,H22I), C229(H22J,H22K,H22L), C304(H30A,H30B,H30C),
 C305(H30D,H30E,H30F), C313(H31A,H31B,H31C), C314(H31D,H31E,H31F), C316(H31G,
 H31H,H31I), C317(H31J,H31K,H31L), C325(H32A,H32B,H32C), C326(H32D,H32E,H32F),
 C328(H32G,H32H,H32I), C329(H32J,H32K,H32L), C404(H40A,H40B,H40C), C405(H40D,
 H40E,H40F), C413(H41A,H41B,H41C), C414(H41D,H41E,H41F), C416(H41G,H41H,H41I),
 C417(H41J,H41K,H41L), C425(H42A,H42B,H42C), C426(H42D,H42E,H42F), C428(H42G,
 H42H,H42I), C429(H42J,H42K,H42L)
;
_atom_sites_solution_hydrogens   geom
_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
Tb11 Tb 0.19063(2) 0.82263(2) 0.33429(2) 0.02088(8) Uani 1 1 d . . . . .
I11 I 0.19909(3) 0.67072(3) 0.27623(3) 0.05313(15) Uani 1 1 d . . . . .
I12 I 0.18674(2) 0.97970(2) 0.35983(2) 0.03496(12) Uani 1 1 d . . . . .
O11 O 0.2831(2) 0.8528(2) 0.2822(2) 0.0303(10) Uani 1 1 d . . . . .
O12 O 0.3055(2) 0.8635(3) 0.4215(2) 0.0369(12) Uani 1 1 d . . . . .
N11 N 0.0666(3) 0.8049(3) 0.2762(2) 0.0244(12) Uani 1 1 d . . . . .
N12 N 0.1377(3) 0.7779(3) 0.4051(2) 0.0242(12) Uani 1 1 d . . . . .
C101 C 0.0221(3) 0.7431(4) 0.2717(3) 0.0330(16) Uani 1 1 d . . . . .
C102 C 0.0307(3) 0.7076(3) 0.3188(3) 0.0322(16) Uani 1 1 d . . . . .
H102 H -0.000252 0.661165 0.305501 0.039 Uiso 1 1 calc R . . . .
C103 C 0.0758(3) 0.7268(3) 0.3815(3) 0.0283(15) Uani 1 1 d . . . . .
C104 C -0.0431(4) 0.7090(4) 0.2120(4) 0.048(2) Uani 1 1 d . . . . .
H10A H -0.076538 0.742365 0.205786 0.073 Uiso 1 1 calc GR . . . .
H10B H -0.069965 0.664893 0.215939 0.073 Uiso 1 1 calc GR . . . .
H10C H -0.025100 0.697771 0.175544 0.073 Uiso 1 1 calc GR . . . .
C105 C 0.0495(4) 0.6858(4) 0.4227(4) 0.0449(19) Uani 1 1 d . . . . .
H10D H 0.052941 0.635609 0.409124 0.067 Uiso 1 1 calc GR . . . .
H10E H -0.002119 0.688430 0.418864 0.067 Uiso 1 1 calc GR . . . .
H10F H 0.080639 0.706647 0.466913 0.067 Uiso 1 1 calc GR . . . .
C106 C 0.0328(3) 0.8469(3) 0.2357(3) 0.0255(14) Uani 1 1 d . . . . .
C107 C 0.0458(4) 0.8455(4) 0.1781(3) 0.0346(16) Uani 1 1 d . . . . .
C108 C 0.0073(4) 0.8842(4) 0.1405(4) 0.048(2) Uani 1 1 d . . . . .
H108 H 0.015227 0.883608 0.101126 0.058 Uiso 1 1 calc R . . . .
C109 C -0.0411(4) 0.9227(4) 0.1577(4) 0.053(2) Uani 1 1 d . . . . .
H109 H -0.067235 0.947456 0.130351 0.064 Uiso 1 1 calc R . . . .
C110 C -0.0517(4) 0.9252(4) 0.2150(4) 0.0436(19) Uani 1 1 d . . . . .
H110 H -0.085086 0.952452 0.227262 0.052 Uiso 1 1 calc R . . . .
C111 C -0.0147(3) 0.8889(4) 0.2553(3) 0.0338(16) Uani 1 1 d . . . . .
C112 C 0.1006(4) 0.8070(4) 0.1568(3) 0.0407(18) Uani 1 1 d . . . . .
H112 H 0.124415 0.784693 0.190466 0.049 Uiso 1 1 calc R . . . .
C113 C 0.0637(5) 0.7475(5) 0.0955(4) 0.069(3) Uani 1 1 d . . . . .
H11A H 0.025543 0.713499 0.101381 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.101073 0.722527 0.084315 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.040809 0.768206 0.061415 0.103 Uiso 1 1 calc GR . . . .
C114 C 0.1617(4) 0.8600(5) 0.1488(4) 0.053(2) Uani 1 1 d . . . . .
H11D H 0.139555 0.883179 0.116356 0.079 Uiso 1 1 calc GR . . . .
H11E H 0.197627 0.834203 0.135818 0.079 Uiso 1 1 calc GR . . . .
H11F H 0.186912 0.896417 0.189098 0.079 Uiso 1 1 calc GR . . . .
C115 C -0.0278(4) 0.8943(4) 0.3188(4) 0.0430(19) Uani 1 1 d . . . . .
H115 H 0.013599 0.877903 0.345893 0.052 Uiso 1 1 calc R . . . .
C116 C -0.0999(4) 0.8458(5) 0.3127(5) 0.069(3) Uani 1 1 d . . . . .
H11G H -0.141950 0.861187 0.287304 0.103 Uiso 1 1 calc GR . . . .
H11H H -0.104265 0.848586 0.354872 0.103 Uiso 1 1 calc GR . . . .
H11I H -0.100060 0.796277 0.291921 0.103 Uiso 1 1 calc GR . . . .
C117 C -0.0257(4) 0.9715(4) 0.3537(4) 0.056(2) Uani 1 1 d . . . . .
H11J H 0.016405 1.003738 0.351166 0.084 Uiso 1 1 calc GR . . . .
H11K H -0.020287 0.974590 0.398249 0.084 Uiso 1 1 calc GR . . . .
H11L H -0.071897 0.985422 0.334080 0.084 Uiso 1 1 calc GR . . . .
C118 C 0.1745(3) 0.7984(4) 0.4730(3) 0.0340(16) Uani 1 1 d . . . . .
C119 C 0.1602(4) 0.8580(4) 0.5104(3) 0.0455(19) Uani 1 1 d . . . . .
C120 C 0.2004(6) 0.8788(5) 0.5755(4) 0.075(3) Uani 1 1 d . . . . .
H120 H 0.191480 0.919213 0.601913 0.090 Uiso 1 1 calc R . . . .
C121 C 0.2515(6) 0.8434(7) 0.6021(5) 0.095(4) Uani 1 1 d . . . . .
H121 H 0.278133 0.859372 0.646075 0.114 Uiso 1 1 calc R . . . .
C122 C 0.2641(5) 0.7841(6) 0.5643(5) 0.078(3) Uani 1 1 d . . . . .
H122 H 0.300209 0.759904 0.583200 0.093 Uiso 1 1 calc R . . . .
C123 C 0.2259(4) 0.7577(5) 0.4990(4) 0.048(2) Uani 1 1 d . . . . .
C124 C 0.1028(4) 0.8980(4) 0.4833(4) 0.0441(19) Uani 1 1 d . . . . .
H124 H 0.095955 0.888930 0.437059 0.053 Uiso 1 1 calc R . . . .
C125 C 0.0282(5) 0.8712(5) 0.4903(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.008107 0.821654 0.464281 0.101 Uiso 1 1 calc GR . . . .
H12B H -0.006252 0.901436 0.476325 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.034530 0.873223 0.534779 0.101 Uiso 1 1 calc GR . . . .
C126 C 0.1267(5) 0.9790(4) 0.5130(4) 0.060(2) Uani 1 1 d . . . . .
H12D H 0.131123 0.989679 0.558034 0.089 Uiso 1 1 calc GR . . . .
H12E H 0.089654 1.002731 0.491512 0.089 Uiso 1 1 calc GR . . . .
H12F H 0.174781 0.996341 0.508515 0.089 Uiso 1 1 calc GR . . . .
C127 C 0.2388(5) 0.6893(6) 0.4617(4) 0.067(3) Uani 1 1 d . . . . .
H127 H 0.208241 0.680418 0.416458 0.080 Uiso 1 1 calc R . . . .
C128 C 0.2129(5) 0.6256(6) 0.4849(6) 0.103(4) Uani 1 1 d . . . . .
H12G H 0.249279 0.626911 0.525094 0.154 Uiso 1 1 calc GR . . . .
H12H H 0.208242 0.580863 0.453304 0.154 Uiso 1 1 calc GR . . . .
H12I H 0.164763 0.628434 0.490981 0.154 Uiso 1 1 calc GR . . . .
C129 C 0.3184(5) 0.6892(6) 0.4638(8) 0.150(7) Uani 1 1 d . . . . .
H12J H 0.331047 0.716434 0.435637 0.224 Uiso 1 1 calc GR . . . .
H12K H 0.324028 0.639831 0.449967 0.224 Uiso 1 1 calc GR . . . .
H12L H 0.351472 0.711391 0.507211 0.224 Uiso 1 1 calc GR . . . .
C130 C 0.3097(4) 0.8027(4) 0.2388(3) 0.0390(18) Uani 1 1 d . . . . .
H13A H 0.267785 0.774178 0.201214 0.047 Uiso 1 1 calc R . . . .
H13B H 0.334092 0.769619 0.260521 0.047 Uiso 1 1 calc R . . . .
C131 C 0.3638(4) 0.8484(4) 0.2198(4) 0.049(2) Uani 1 1 d . . . . .
H13C H 0.338502 0.862584 0.181616 0.058 Uiso 1 1 calc R . . . .
H13D H 0.402678 0.823034 0.211219 0.058 Uiso 1 1 calc R . . . .
C132 C 0.3966(4) 0.9132(4) 0.2771(4) 0.046(2) Uani 1 1 d . . . . .
H13E H 0.434750 0.902833 0.311270 0.056 Uiso 1 1 calc R . . . .
H13F H 0.418399 0.955220 0.265682 0.056 Uiso 1 1 calc R . . . .
C133 C 0.3289(4) 0.9246(4) 0.2956(3) 0.0367(17) Uani 1 1 d . . . . .
H13G H 0.343058 0.949819 0.341143 0.044 Uiso 1 1 calc R . . . .
H13H H 0.301215 0.953412 0.270668 0.044 Uiso 1 1 calc R . . . .
C134 C 0.3210(4) 0.9179(4) 0.4814(3) 0.048(2) Uani 1 1 d . . . . .
H13I H 0.325565 0.895613 0.516896 0.058 Uiso 1 1 calc R . . . .
H13J H 0.281217 0.945456 0.479472 0.058 Uiso 1 1 calc R . . . .
C135 C 0.3920(5) 0.9644(5) 0.4893(4) 0.076(3) Uani 1 1 d . . . . .
H13K H 0.420059 0.986324 0.534675 0.092 Uiso 1 1 calc R . . . .
H13L H 0.383639 1.002911 0.468050 0.092 Uiso 1 1 calc R . . . .
C136 C 0.4324(4) 0.9146(6) 0.4585(5) 0.090(4) Uani 1 1 d . . . . .
H13M H 0.454321 0.936444 0.430762 0.107 Uiso 1 1 calc R . . . .
H13N H 0.472802 0.904476 0.491076 0.107 Uiso 1 1 calc R . . . .
C137 C 0.3773(3) 0.8474(4) 0.4206(4) 0.052(2) Uani 1 1 d . . . . .
H13O H 0.378958 0.833914 0.376664 0.063 Uiso 1 1 calc R . . . .
H13P H 0.387193 0.807543 0.439775 0.063 Uiso 1 1 calc R . . . .
Tb21 Tb 0.68608(2) 0.82392(2) 0.83084(2) 0.02095(8) Uani 1 1 d . . . . .
I21 I 0.69754(3) 0.67215(3) 0.77571(3) 0.05543(16) Uani 1 1 d . . . . .
I22 I 0.67550(2) 0.97911(2) 0.85071(2) 0.03241(11) Uani 1 1 d . . . . .
O21 O 0.7748(2) 0.8538(2) 0.7754(2) 0.0327(11) Uani 1 1 d . . . . .
O22 O 0.8025(2) 0.8698(3) 0.9156(2) 0.0369(12) Uani 1 1 d . . . . .
N21 N 0.5608(2) 0.7995(3) 0.7746(2) 0.0245(12) Uani 1 1 d . . . . .
N22 N 0.6374(3) 0.7798(3) 0.9041(2) 0.0244(12) Uani 1 1 d . . . . .
C201 C 0.5191(3) 0.7376(3) 0.7723(3) 0.0313(16) Uani 1 1 d . . . . .
C202 C 0.5304(3) 0.7040(4) 0.8207(3) 0.0351(17) Uani 1 1 d . . . . .
H202 H 0.501035 0.657163 0.809390 0.042 Uiso 1 1 calc R . . . .
C203 C 0.5777(4) 0.7274(4) 0.8830(3) 0.0324(16) Uani 1 1 d . . . . .
C204 C 0.4544(4) 0.6991(4) 0.7128(4) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.421250 0.731781 0.702674 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.427002 0.657368 0.719882 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.473237 0.683384 0.677434 0.078 Uiso 1 1 calc GR . . . .
C205 C 0.5557(4) 0.6875(4) 0.9270(4) 0.048(2) Uani 1 1 d . . . . .
H20D H 0.564866 0.638943 0.916895 0.072 Uiso 1 1 calc GR . . . .
H20E H 0.502925 0.685052 0.921793 0.072 Uiso 1 1 calc GR . . . .
H20F H 0.585134 0.712796 0.970941 0.072 Uiso 1 1 calc GR . . . .
C206 C 0.5243(3) 0.8396(4) 0.7331(3) 0.0318(16) Uani 1 1 d . . . . .
C207 C 0.5362(4) 0.8400(4) 0.6755(3) 0.0410(18) Uani 1 1 d . . . . .
C208 C 0.4954(4) 0.8773(5) 0.6374(4) 0.057(2) Uani 1 1 d . . . . .
H208 H 0.501522 0.876522 0.597414 0.068 Uiso 1 1 calc R . . . .
C209 C 0.4472(5) 0.9147(5) 0.6566(4) 0.062(2) Uani 1 1 d . . . . .
H209 H 0.419829 0.939382 0.629846 0.074 Uiso 1 1 calc R . . . .
C210 C 0.4381(4) 0.9169(4) 0.7145(4) 0.049(2) Uani 1 1 d . . . . .
H210 H 0.404656 0.943897 0.727154 0.058 Uiso 1 1 calc R . . . .
C211 C 0.4758(3) 0.8813(4) 0.7552(3) 0.0361(17) Uani 1 1 d . . . . .
C212 C 0.5912(4) 0.8020(5) 0.6530(4) 0.053(2) Uani 1 1 d . . . . .
H212 H 0.617521 0.781561 0.687251 0.063 Uiso 1 1 calc R . . . .
C213 C 0.5542(6) 0.7402(5) 0.5927(4) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.518758 0.705272 0.600598 0.131 Uiso 1 1 calc GR . . . .
H21B H 0.592097 0.717000 0.580575 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.527952 0.759023 0.558360 0.131 Uiso 1 1 calc GR . . . .
C214 C 0.6492(4) 0.8557(5) 0.6423(4) 0.065(3) Uani 1 1 d . . . . .
H21D H 0.624540 0.877271 0.609487 0.097 Uiso 1 1 calc GR . . . .
H21E H 0.685315 0.830759 0.628662 0.097 Uiso 1 1 calc GR . . . .
H21F H 0.674713 0.893211 0.681810 0.097 Uiso 1 1 calc GR . . . .
C215 C 0.4653(4) 0.8861(4) 0.8181(4) 0.0412(19) Uani 1 1 d . . . . .
H215 H 0.508639 0.872006 0.845009 0.049 Uiso 1 1 calc R . . . .
C216 C 0.3953(4) 0.8350(5) 0.8138(5) 0.067(3) Uani 1 1 d . . . . .
H21G H 0.351441 0.849811 0.790618 0.101 Uiso 1 1 calc GR . . . .
H21H H 0.393883 0.836074 0.856578 0.101 Uiso 1 1 calc GR . . . .
H21I H 0.395766 0.786248 0.791535 0.101 Uiso 1 1 calc GR . . . .
C217 C 0.4640(4) 0.9627(4) 0.8520(4) 0.053(2) Uani 1 1 d . . . . .
H21J H 0.507810 0.995726 0.853141 0.080 Uiso 1 1 calc GR . . . .
H21K H 0.464268 0.964895 0.895359 0.080 Uiso 1 1 calc GR . . . .
H21L H 0.419077 0.976325 0.829160 0.080 Uiso 1 1 calc GR . . . .
C218 C 0.6778(4) 0.8028(4) 0.9709(3) 0.0360(17) Uani 1 1 d . . . . .
C219 C 0.7307(4) 0.7659(4) 0.9978(4) 0.045(2) Uani 1 1 d . . . . .
C220 C 0.7730(5) 0.7949(6) 1.0618(5) 0.074(3) Uani 1 1 d . . . . .
H220 H 0.809817 0.771366 1.080607 0.089 Uiso 1 1 calc R . . . .
C221 C 0.7625(5) 0.8574(7) 1.0986(5) 0.080(3) Uani 1 1 d . . . . .
H221 H 0.792917 0.877094 1.141443 0.096 Uiso 1 1 calc R . . . .
C222 C 0.7080(5) 0.8896(5) 1.0723(4) 0.059(2) Uani 1 1 d . . . . .
H222 H 0.698906 0.930393 1.098120 0.071 Uiso 1 1 calc R . . . .
C223 C 0.6648(4) 0.8647(4) 1.0082(3) 0.0408(18) Uani 1 1 d . . . . .
C224 C 0.7387(4) 0.6940(5) 0.9631(5) 0.063(3) Uani 1 1 d . . . . .
H224 H 0.702341 0.680072 0.919395 0.076 Uiso 1 1 calc R . . . .
C225 C 0.8171(5) 0.6931(6) 0.9576(6) 0.095(4) Uani 1 1 d . . . . .
H22A H 0.826160 0.722155 0.929545 0.143 Uiso 1 1 calc GR . . . .
H22B H 0.820586 0.643769 0.940207 0.143 Uiso 1 1 calc GR . . . .
H22C H 0.854175 0.712933 0.999658 0.143 Uiso 1 1 calc GR . . . .
C226 C 0.7206(6) 0.6365(6) 0.9970(5) 0.094(4) Uani 1 1 d . . . . .
H22D H 0.754861 0.650016 1.040357 0.141 Uiso 1 1 calc GR . . . .
H22E H 0.725933 0.590016 0.973925 0.141 Uiso 1 1 calc GR . . . .
H22F H 0.669558 0.633239 0.997932 0.141 Uiso 1 1 calc GR . . . .
C227 C 0.6042(4) 0.9021(4) 0.9806(4) 0.0434(19) Uani 1 1 d . . . . .
H227 H 0.595288 0.891250 0.933956 0.052 Uiso 1 1 calc R . . . .
C228 C 0.6261(5) 0.9845(4) 1.0082(4) 0.061(2) Uani 1 1 d . . . . .
H22G H 0.635073 0.996560 1.054008 0.092 Uiso 1 1 calc GR . . . .
H22H H 0.585809 1.006043 0.988322 0.092 Uiso 1 1 calc GR . . . .
H22I H 0.671279 1.002894 0.999696 0.092 Uiso 1 1 calc GR . . . .
C229 C 0.5326(4) 0.8723(5) 0.9908(4) 0.064(3) Uani 1 1 d . . . . .
H22J H 0.518833 0.820375 0.971832 0.096 Uiso 1 1 calc GR . . . .
H22K H 0.493124 0.894651 0.970870 0.096 Uiso 1 1 calc GR . . . .
H22L H 0.539770 0.882544 1.036305 0.096 Uiso 1 1 calc GR . . . .
C230 C 0.8011(4) 0.8035(4) 0.7330(4) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.758978 0.773041 0.696556 0.057 Uiso 1 1 calc R . . . .
H23B H 0.827478 0.772262 0.755840 0.057 Uiso 1 1 calc R . . . .
C231 C 0.8531(5) 0.8487(4) 0.7107(4) 0.059(2) Uani 1 1 d . . . . .
H23C H 0.892170 0.823727 0.701893 0.071 Uiso 1 1 calc R . . . .
H23D H 0.825956 0.861110 0.672154 0.071 Uiso 1 1 calc R . . . .
C232 C 0.8854(4) 0.9140(4) 0.7660(4) 0.053(2) Uani 1 1 d . . . . .
H23E H 0.905483 0.955472 0.753006 0.064 Uiso 1 1 calc R . . . .
H23F H 0.925070 0.905141 0.800019 0.064 Uiso 1 1 calc R . . . .
C233 C 0.8186(4) 0.9255(4) 0.7865(4) 0.0405(18) Uani 1 1 d . . . . .
H23G H 0.834162 0.951795 0.831900 0.049 Uiso 1 1 calc R . . . .
H23H H 0.789379 0.953268 0.761416 0.049 Uiso 1 1 calc R . . . .
C234 C 0.8189(4) 0.9267(4) 0.9740(4) 0.048(2) Uani 1 1 d . . . . .
H23I H 0.781418 0.956966 0.969726 0.058 Uiso 1 1 calc R . . . .
H23J H 0.819515 0.906288 1.010070 0.058 Uiso 1 1 calc R . . . .
C235 C 0.8919(5) 0.9682(6) 0.9832(4) 0.092(4) Uani 1 1 d . . . . .
H23K H 0.919039 0.990405 1.028758 0.110 Uiso 1 1 calc R . . . .
H23L H 0.888088 1.006202 0.960874 0.110 Uiso 1 1 calc R . . . .
C236 C 0.9291(5) 0.9136(8) 0.9553(6) 0.143(7) Uani 1 1 d . . . . .
H23M H 0.958408 0.933856 0.931321 0.172 Uiso 1 1 calc R . . . .
H23N H 0.963071 0.898844 0.989254 0.172 Uiso 1 1 calc R . . . .
C237 C 0.8730(4) 0.8532(4) 0.9139(4) 0.050(2) Uani 1 1 d . . . . .
H23O H 0.879811 0.809752 0.928359 0.060 Uiso 1 1 calc R . . . .
H23P H 0.875565 0.844536 0.870255 0.060 Uiso 1 1 calc R . . . .
Tb31 Tb 0.43146(2) 0.36766(2) 0.71297(2) 0.02664(8) Uani 1 1 d . . . . .
I31 I 0.40333(3) 0.50385(2) 0.78218(2) 0.03977(12) Uani 1 1 d . . . . .
I32 I 0.49748(3) 0.24983(3) 0.65394(3) 0.05143(15) Uani 1 1 d . . . . .
O31 O 0.4708(3) 0.4239(3) 0.6392(2) 0.0452(13) Uani 1 1 d . . . . .
O32 O 0.5641(2) 0.4235(3) 0.7783(2) 0.0377(11) Uani 1 1 d . . . . .
N31 N 0.3053(3) 0.3372(3) 0.6496(2) 0.0279(12) Uani 1 1 d . . . . .
N32 N 0.3811(3) 0.2986(3) 0.7693(3) 0.0333(13) Uani 1 1 d . . . . .
C301 C 0.2501(3) 0.3320(3) 0.6745(3) 0.0329(16) Uani 1 1 d . . . . .
C302 C 0.2586(4) 0.3233(3) 0.7348(3) 0.0341(16) Uani 1 1 d . . . . .
H302 H 0.220285 0.335480 0.751294 0.041 Uiso 1 1 calc R . . . .
C303 C 0.3134(4) 0.2999(4) 0.7753(3) 0.0340(16) Uani 1 1 d . . . . .
C304 C 0.1723(3) 0.3341(4) 0.6383(4) 0.045(2) Uani 1 1 d . . . . .
H30A H 0.158300 0.376692 0.659661 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.138180 0.291062 0.636460 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.169760 0.335880 0.595246 0.068 Uiso 1 1 calc GR . . . .
C305 C 0.2909(4) 0.2741(5) 0.8257(4) 0.052(2) Uani 1 1 d . . . . .
H30D H 0.252845 0.229925 0.806184 0.078 Uiso 1 1 calc GR . . . .
H30E H 0.271021 0.310795 0.848861 0.078 Uiso 1 1 calc GR . . . .
H30F H 0.334217 0.264747 0.855141 0.078 Uiso 1 1 calc GR . . . .
C306 C 0.2869(3) 0.3350(4) 0.5832(3) 0.0348(17) Uani 1 1 d . . . . .
C307 C 0.2746(4) 0.3952(4) 0.5626(3) 0.0445(19) Uani 1 1 d . . . . .
C308 C 0.2626(5) 0.3908(5) 0.4984(4) 0.063(3) Uani 1 1 d . . . . .
H308 H 0.257344 0.432278 0.483881 0.076 Uiso 1 1 calc R . . . .
C309 C 0.2585(5) 0.3272(6) 0.4561(4) 0.071(3) Uani 1 1 d . . . . .
H309 H 0.250554 0.324790 0.412671 0.085 Uiso 1 1 calc R . . . .
C310 C 0.2659(5) 0.2669(5) 0.4770(4) 0.060(2) Uani 1 1 d . . . . .
H310 H 0.260441 0.222700 0.447092 0.071 Uiso 1 1 calc R . . . .
C311 C 0.2810(4) 0.2687(4) 0.5401(3) 0.0399(18) Uani 1 1 d . . . . .
C312 C 0.2732(5) 0.4664(4) 0.6057(4) 0.059(2) Uani 1 1 d . . . . .
H312 H 0.281242 0.460574 0.649323 0.071 Uiso 1 1 calc R . . . .
C313 C 0.1986(5) 0.4883(5) 0.5844(4) 0.077(3) Uani 1 1 d . . . . .
H31A H 0.194260 0.504221 0.546026 0.115 Uiso 1 1 calc GR . . . .
H31B H 0.195559 0.527495 0.618089 0.115 Uiso 1 1 calc GR . . . .
H31C H 0.158246 0.447262 0.575598 0.115 Uiso 1 1 calc GR . . . .
C314 C 0.3343(5) 0.5260(5) 0.6087(5) 0.076(3) Uani 1 1 d . . . . .
H31D H 0.382620 0.515537 0.628006 0.113 Uiso 1 1 calc GR . . . .
H31E H 0.329702 0.571384 0.634376 0.113 Uiso 1 1 calc GR . . . .
H31F H 0.330135 0.529722 0.565863 0.113 Uiso 1 1 calc GR . . . .
C315 C 0.2865(4) 0.2012(4) 0.5612(4) 0.0424(19) Uani 1 1 d . . . . .
H315 H 0.321854 0.215436 0.605312 0.051 Uiso 1 1 calc R . . . .
C316 C 0.3159(5) 0.1466(4) 0.5209(4) 0.056(2) Uani 1 1 d . . . . .
H31G H 0.281232 0.129891 0.477592 0.084 Uiso 1 1 calc GR . . . .
H31H H 0.320890 0.105816 0.538958 0.084 Uiso 1 1 calc GR . . . .
H31I H 0.364413 0.168944 0.520240 0.084 Uiso 1 1 calc GR . . . .
C317 C 0.2114(5) 0.1662(4) 0.5635(5) 0.075(3) Uani 1 1 d . . . . .
H31J H 0.195577 0.199643 0.593515 0.112 Uiso 1 1 calc GR . . . .
H31K H 0.215959 0.122578 0.577295 0.112 Uiso 1 1 calc GR . . . .
H31L H 0.174560 0.154100 0.521341 0.112 Uiso 1 1 calc GR . . . .
C318 C 0.4255(4) 0.2578(4) 0.8052(4) 0.0418(19) Uani 1 1 d . . . . .
C319 C 0.4115(5) 0.1825(5) 0.7821(5) 0.059(3) Uani 1 1 d . . . . .
C320 C 0.4565(6) 0.1468(6) 0.8180(6) 0.078(3) Uani 1 1 d . . . . .
H320 H 0.447510 0.096062 0.804148 0.094 Uiso 1 1 calc R . . . .
C321 C 0.5129(6) 0.1813(7) 0.8722(5) 0.081(4) Uani 1 1 d . . . . .
H321 H 0.543356 0.155011 0.894711 0.097 Uiso 1 1 calc R . . . .
C322 C 0.5254(5) 0.2534(7) 0.8938(5) 0.073(3) Uani 1 1 d . . . . .
H322 H 0.564700 0.276784 0.931904 0.088 Uiso 1 1 calc R . . . .
C323 C 0.4828(4) 0.2948(5) 0.8622(4) 0.053(2) Uani 1 1 d . . . . .
C324 C 0.3481(5) 0.1392(5) 0.7247(5) 0.066(3) Uani 1 1 d . . . . .
H324 H 0.322553 0.173125 0.704100 0.080 Uiso 1 1 calc R . . . .
C325 C 0.3742(6) 0.0903(5) 0.6754(5) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.409657 0.119579 0.662491 0.124 Uiso 1 1 calc GR . . . .
H32B H 0.331281 0.064781 0.638273 0.124 Uiso 1 1 calc GR . . . .
H32C H 0.398010 0.055572 0.694237 0.124 Uiso 1 1 calc GR . . . .
C326 C 0.2912(5) 0.0916(5) 0.7425(5) 0.084(3) Uani 1 1 d . . . . .
H32D H 0.313459 0.054063 0.757818 0.125 Uiso 1 1 calc GR . . . .
H32E H 0.247512 0.069552 0.705116 0.125 Uiso 1 1 calc GR . . . .
H32F H 0.276441 0.120859 0.775808 0.125 Uiso 1 1 calc GR . . . .
C327 C 0.4953(4) 0.3748(5) 0.8903(4) 0.055(2) Uani 1 1 d . . . . .
H327 H 0.488477 0.396924 0.854117 0.067 Uiso 1 1 calc R . . . .
C328 C 0.4421(5) 0.3990(6) 0.9243(5) 0.085(3) Uani 1 1 d . . . . .
H32G H 0.391227 0.383076 0.894981 0.128 Uiso 1 1 calc GR . . . .
H32H H 0.453923 0.451357 0.939764 0.128 Uiso 1 1 calc GR . . . .
H32I H 0.446506 0.378250 0.960141 0.128 Uiso 1 1 calc GR . . . .
C329 C 0.5729(5) 0.4105(7) 0.9368(5) 0.109(4) Uani 1 1 d . . . . .
H32J H 0.577432 0.400166 0.977576 0.163 Uiso 1 1 calc GR . . . .
H32K H 0.580778 0.462447 0.942694 0.163 Uiso 1 1 calc GR . . . .
H32L H 0.610235 0.391858 0.919776 0.163 Uiso 1 1 calc GR . . . .
C330 C 0.5273(5) 0.4891(5) 0.6586(4) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.573598 0.483277 0.687977 0.082 Uiso 1 1 calc R . . . .
H33B H 0.510350 0.529617 0.680880 0.082 Uiso 1 1 calc R . . . .
C331 C 0.5414(8) 0.5037(7) 0.6016(6) 0.137(6) Uani 1 1 d . . . . .
H33C H 0.594370 0.524129 0.609837 0.164 Uiso 1 1 calc R . . . .
H33D H 0.510567 0.535903 0.584595 0.164 Uiso 1 1 calc R . . . .
C332 C 0.5180(9) 0.4287(8) 0.5583(7) 0.154(7) Uani 1 1 d . . . . .
H33E H 0.500388 0.430130 0.513604 0.185 Uiso 1 1 calc R . . . .
H33F H 0.560538 0.404589 0.563987 0.185 Uiso 1 1 calc R . . . .
C333 C 0.4619(5) 0.3919(5) 0.5730(4) 0.066(3) Uani 1 1 d . . . . .
H33G H 0.464632 0.340715 0.566146 0.079 Uiso 1 1 calc R . . . .
H33H H 0.413031 0.395137 0.545739 0.079 Uiso 1 1 calc R . . . .
C334 C 0.6250(4) 0.3854(5) 0.7816(5) 0.091(4) Uani 1 1 d D U . . .
H33K H 0.634468 0.375583 0.740396 0.109 Uiso 0.55(2) 1 calc R . P A 2
H33L H 0.611078 0.338999 0.790278 0.109 Uiso 0.55(2) 1 calc R . P A 2
H33I H 0.620999 0.354352 0.739738 0.109 Uiso 0.45(2) 1 calc R . P A 1
H33J H 0.628831 0.356821 0.812674 0.109 Uiso 0.45(2) 1 calc R . P A 1
C337 C 0.5969(4) 0.4962(4) 0.8171(4) 0.056(2) Uani 1 1 d D U . . .
H33O H 0.593809 0.503457 0.860503 0.067 Uiso 0.55(2) 1 calc R . P A 2
H33P H 0.574808 0.532013 0.797617 0.067 Uiso 0.55(2) 1 calc R . P A 2
H33M H 0.567697 0.510271 0.845626 0.067 Uiso 0.45(2) 1 calc R . P A 1
H33N H 0.593908 0.528764 0.789263 0.067 Uiso 0.45(2) 1 calc R . P A 1
C1 C 0.6778(7) 0.5059(9) 0.8569(9) 0.048(5) Uani 0.45(2) 1 d D U P A 1
H1A H 0.707062 0.555031 0.866821 0.057 Uiso 0.45(2) 1 calc R . P A 1
H1B H 0.683685 0.489891 0.895903 0.057 Uiso 0.45(2) 1 calc R . P A 1
C2 C 0.6919(10) 0.4536(10) 0.8050(11) 0.079(9) Uani 0.45(2) 1 d D U P A 1
H2A H 0.739876 0.439705 0.820969 0.095 Uiso 0.45(2) 1 calc R . P A 1
H2B H 0.693205 0.474922 0.769728 0.095 Uiso 0.45(2) 1 calc R . P A 1
C335 C 0.6956(8) 0.4303(8) 0.8340(8) 0.064(5) Uani 0.55(2) 1 d D U P A 2
H33Q H 0.694587 0.430971 0.877261 0.077 Uiso 0.55(2) 1 calc R . P A 2
H33R H 0.741808 0.417482 0.828017 0.077 Uiso 0.55(2) 1 calc R . P A 2
C336 C 0.6799(7) 0.4968(10) 0.8154(10) 0.058(5) Uani 0.55(2) 1 d D U P A 2
H33S H 0.682856 0.494738 0.772505 0.070 Uiso 0.55(2) 1 calc R . P A 2
H33T H 0.714850 0.540041 0.845942 0.070 Uiso 0.55(2) 1 calc R . P A 2
Tb1 Tb 0.06661(16) 0.62438(18) 0.81179(16) 0.0146(5) Uani 0.239(4) 1 d . . P B
1
Tb41 Tb 0.06508(6) 0.63203(6) 0.79153(7) 0.0280(2) Uani 0.761(4) 1 d . . P B 2
I41 I 0.08793(3) 0.49278(3) 0.72457(3) 0.04961(14) Uani 1 1 d . . . . .
I42B I 0.02103(17) 0.74328(14) 0.8903(2) 0.0369(10) Uani 0.239(4) 1 d . . P B 1
I42A I 0.00092(5) 0.75206(4) 0.85015(10) 0.0558(5) Uani 0.761(4) 1 d . . P B 2
O401 O -0.0665(3) 0.5856(3) 0.7296(3) 0.0552(15) Uani 1 1 d . U . . .
O402 O 0.0209(3) 0.5711(4) 0.8668(3) 0.074(2) Uani 1 1 d . . . . .
N401 N 0.1174(3) 0.6951(3) 0.7387(3) 0.0487(17) Uani 1 1 d . . . . .
N402 N 0.1913(3) 0.6574(3) 0.8590(3) 0.0401(15) Uani 1 1 d . . . . .
C401 C 0.1855(4) 0.6910(4) 0.7327(4) 0.048(2) Uani 1 1 d . . . . .
C402 C 0.2400(4) 0.6687(4) 0.7744(4) 0.044(2) Uani 1 1 d . . . . .
H402 H 0.279306 0.656937 0.759099 0.053 Uiso 1 1 calc R . . . .
C403 C 0.2463(4) 0.6607(4) 0.8341(4) 0.047(2) Uani 1 1 d . . . . .
C404 C 0.2074(4) 0.7131(5) 0.6808(4) 0.068(3) Uani 1 1 d . . . . .
H40A H 0.165211 0.725972 0.653020 0.103 Uiso 1 1 calc GR . . . .
H40B H 0.222354 0.673417 0.656211 0.103 Uiso 1 1 calc GR . . . .
H40C H 0.248960 0.754579 0.699019 0.103 Uiso 1 1 calc GR . . . .
C405 C 0.3244(4) 0.6586(4) 0.8723(4) 0.055(2) Uani 1 1 d . . . . .
H40D H 0.326522 0.660703 0.916090 0.083 Uiso 1 1 calc GR . . . .
H40E H 0.359612 0.699584 0.871980 0.083 Uiso 1 1 calc GR . . . .
H40F H 0.337467 0.614042 0.853585 0.083 Uiso 1 1 calc GR . . . .
C406 C 0.0736(4) 0.7343(6) 0.7008(4) 0.059(2) Uani 1 1 d . . . . .
C407 C 0.0840(6) 0.8085(6) 0.7245(5) 0.081(3) Uani 1 1 d . . . . .
C408 C 0.0381(7) 0.8441(8) 0.6876(6) 0.108(5) Uani 1 1 d . . . . .
H408 H 0.043786 0.894514 0.702410 0.129 Uiso 1 1 calc R . . . .
C409 C -0.0141(8) 0.8083(10) 0.6313(7) 0.118(6) Uani 1 1 d . . . . .
H409 H -0.044677 0.833939 0.607973 0.141 Uiso 1 1 calc R . . . .
C410 C -0.0232(6) 0.7372(9) 0.6080(6) 0.100(5) Uani 1 1 d . . . . .
H410 H -0.060280 0.713456 0.568592 0.120 Uiso 1 1 calc R . . . .
C411 C 0.0216(5) 0.6966(7) 0.6410(4) 0.072(3) Uani 1 1 d . . . . .
C412 C 0.1447(8) 0.8532(6) 0.7832(6) 0.107(5) Uani 1 1 d . . . . .
H412 H 0.166393 0.820140 0.807388 0.129 Uiso 1 1 calc R . . . .
C413 C 0.1164(7) 0.9068(5) 0.8271(5) 0.110(4) Uani 1 1 d . . . . .
H41A H 0.102556 0.944664 0.807231 0.166 Uiso 1 1 calc GR . . . .
H41B H 0.155726 0.928107 0.867770 0.166 Uiso 1 1 calc GR . . . .
H41C H 0.073047 0.881657 0.834176 0.166 Uiso 1 1 calc GR . . . .
C414 C 0.2065(7) 0.8959(8) 0.7686(7) 0.154(7) Uani 1 1 d . . . . .
H41D H 0.223300 0.864026 0.738300 0.230 Uiso 1 1 calc GR . . . .
H41E H 0.248039 0.917839 0.807736 0.230 Uiso 1 1 calc GR . . . .
H41F H 0.188287 0.933461 0.750387 0.230 Uiso 1 1 calc GR . . . .
C415 C 0.0150(7) 0.6187(7) 0.6121(5) 0.099(4) Uani 1 1 d . U . . .
H415 H 0.035375 0.596806 0.647117 0.118 Uiso 1 1 calc R . . . .
C416 C 0.0542(6) 0.6023(6) 0.5659(6) 0.111(4) Uani 1 1 d . U . . .
H41G H 0.044876 0.632823 0.537006 0.167 Uiso 1 1 calc GR . . . .
H41H H 0.036504 0.551922 0.541655 0.167 Uiso 1 1 calc GR . . . .
H41I H 0.107581 0.611267 0.588070 0.167 Uiso 1 1 calc GR . . . .
C417 C -0.0630(8) 0.5787(9) 0.5768(7) 0.206(8) Uani 1 1 d . U . . .
H41J H -0.097352 0.603887 0.593021 0.308 Uiso 1 1 calc GR . . . .
H41K H -0.068978 0.530324 0.582568 0.308 Uiso 1 1 calc GR . . . .
H41L H -0.073669 0.575509 0.531628 0.308 Uiso 1 1 calc GR . . . .
C418 C 0.2101(4) 0.6614(4) 0.9260(4) 0.046(2) Uani 1 1 d . . . . .
C419 C 0.2229(4) 0.7282(4) 0.9687(4) 0.046(2) Uani 1 1 d . . . . .
C420 C 0.2392(5) 0.7310(5) 1.0321(5) 0.067(3) Uani 1 1 d . . . . .
H420 H 0.248109 0.776136 1.061933 0.080 Uiso 1 1 calc R . . . .
C421 C 0.2430(5) 0.6706(6) 1.0537(5) 0.072(3) Uani 1 1 d . . . . .
H421 H 0.254052 0.673775 1.097581 0.086 Uiso 1 1 calc R . . . .
C422 C 0.2304(5) 0.6061(6) 1.0102(6) 0.083(3) Uani 1 1 d . . . . .
H422 H 0.232389 0.564271 1.024629 0.100 Uiso 1 1 calc R . . . .
C423 C 0.2149(5) 0.5993(5) 0.9465(5) 0.070(3) Uani 1 1 d . . . . .
C424 C 0.2217(5) 0.7959(4) 0.9470(4) 0.064(3) Uani 1 1 d . . . . .
H424 H 0.187548 0.782245 0.902414 0.077 Uiso 1 1 calc R . . . .
C425 C 0.1929(5) 0.8527(4) 0.9861(4) 0.066(3) Uani 1 1 d . . . . .
H42A H 0.145279 0.830923 0.989003 0.099 Uiso 1 1 calc GR . . . .
H42B H 0.186117 0.891443 0.965696 0.099 Uiso 1 1 calc GR . . . .
H42C H 0.228761 0.871984 1.028770 0.099 Uiso 1 1 calc GR . . . .
C426 C 0.2971(7) 0.8290(5) 0.9468(6) 0.114(5) Uani 1 1 d . . . . .
H42D H 0.333760 0.835139 0.988153 0.171 Uiso 1 1 calc GR . . . .
H42E H 0.295897 0.875692 0.938067 0.171 Uiso 1 1 calc GR . . . .
H42F H 0.310763 0.797550 0.913869 0.171 Uiso 1 1 calc GR . . . .
C427 C 0.2105(8) 0.5269(5) 0.8999(6) 0.135(7) Uani 1 1 d . . . . .
H427 H 0.197263 0.532964 0.856061 0.161 Uiso 1 1 calc R . . . .
C428 C 0.1520(7) 0.4697(6) 0.9018(8) 0.166(8) Uani 1 1 d . . . . .
H42G H 0.156437 0.471475 0.945903 0.248 Uiso 1 1 calc GR . . . .
H42H H 0.158046 0.422747 0.880289 0.248 Uiso 1 1 calc GR . . . .
H42I H 0.102941 0.477210 0.880320 0.248 Uiso 1 1 calc GR . . . .
C429 C 0.2790(8) 0.5018(5) 0.9126(6) 0.129(6) Uani 1 1 d . . . . .
H42J H 0.320619 0.541901 0.922427 0.193 Uiso 1 1 calc GR . . . .
H42K H 0.277851 0.464972 0.875348 0.193 Uiso 1 1 calc GR . . . .
H42L H 0.284974 0.481375 0.948821 0.193 Uiso 1 1 calc GR . . . .
C430 C -0.1195(5) 0.6327(6) 0.7182(5) 0.086(3) Uani 1 1 d . U . . .
H43A H -0.102453 0.669435 0.698690 0.103 Uiso 1 1 calc R . . . .
H43B H -0.128120 0.656533 0.757716 0.103 Uiso 1 1 calc R . . . .
C431 C -0.1901(6) 0.5778(7) 0.6713(5) 0.098(3) Uani 1 1 d . U . . .
H43C H -0.235403 0.593020 0.677221 0.117 Uiso 1 1 calc R . . . .
H43D H -0.191750 0.574183 0.626997 0.117 Uiso 1 1 calc R . . . .
C432 C -0.1858(6) 0.5147(7) 0.6843(7) 0.122(4) Uani 1 1 d . U . . .
H43E H -0.219454 0.475030 0.648499 0.147 Uiso 1 1 calc R . . . .
H43F H -0.199503 0.513490 0.722763 0.147 Uiso 1 1 calc R . . . .
C433 C -0.1043(5) 0.5080(6) 0.6947(6) 0.109(4) Uani 1 1 d . U . . .
H43G H -0.089978 0.475099 0.721079 0.131 Uiso 1 1 calc R . . . .
H43H H -0.094141 0.492348 0.654212 0.131 Uiso 1 1 calc R . . . .
C434 C -0.0336(6) 0.5075(8) 0.8472(6) 0.136(6) Uani 1 1 d . . . . .
H43I H -0.011315 0.465981 0.835172 0.163 Uiso 1 1 calc R . . . .
H43J H -0.073807 0.508383 0.809403 0.163 Uiso 1 1 calc R . . . .
C435 C -0.0655(10) 0.4992(12) 0.8991(7) 0.194(10) Uani 1 1 d . . . . .
H43K H -0.048504 0.461359 0.918504 0.233 Uiso 1 1 calc R . . . .
H43L H -0.120313 0.490401 0.884746 0.233 Uiso 1 1 calc R . . . .
C436 C -0.0298(10) 0.5742(13) 0.9424(10) 0.214(11) Uani 1 1 d . . . . .
H43M H -0.067283 0.604336 0.936895 0.257 Uiso 1 1 calc R . . . .
H43N H -0.016401 0.571339 0.986765 0.257 Uiso 1 1 calc R . . . .
C437 C 0.0326(7) 0.6084(7) 0.9334(5) 0.108(4) Uani 1 1 d . . . . .
H43O H 0.078674 0.601268 0.962064 0.130 Uiso 1 1 calc R . . . .
H43P H 0.034286 0.660257 0.939410 0.130 Uiso 1 1 calc R . . . .


_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
Tb11 I11 3.0240(6) . ?
Tb11 I12 3.0167(5) . ?
Tb11 O11 2.473(4) . ?
Tb11 O12 2.418(4) . ?
Tb11 N11 2.318(5) . ?
Tb11 N12 2.390(5) . ?
O11 C130 1.480(7) . ?
O11 C133 1.473(8) . ?
O12 C134 1.464(8) . ?
O12 C137 1.460(8) . ?
N11 C101 1.349(8) . ?
N11 C106 1.448(7) . ?
N12 C103 1.338(7) . ?
N12 C118 1.450(8) . ?
C101 C102 1.389(9) . ?
C101 C104 1.516(9) . ?
C102 C103 1.389(9) . ?
C103 C105 1.507(9) . ?
C106 C107 1.400(9) . ?
C106 C111 1.407(8) . ?
C107 C108 1.394(9) . ?
C107 C112 1.500(9) . ?
C108 C109 1.359(10) . ?
C109 C110 1.370(10) . ?
C110 C111 1.386(9) . ?
C111 C115 1.523(10) . ?
C112 C113 1.525(10) . ?
C112 C114 1.536(10) . ?
C115 C116 1.523(10) . ?
C115 C117 1.534(10) . ?
C118 C119 1.396(10) . ?
C118 C123 1.433(9) . ?
C119 C120 1.408(11) . ?
C119 C124 1.510(10) . ?
C120 C121 1.359(13) . ?
C121 C122 1.381(14) . ?
C122 C123 1.406(12) . ?
C123 C127 1.512(12) . ?
C124 C125 1.521(11) . ?
C124 C126 1.530(10) . ?
C127 C128 1.533(13) . ?
C127 C129 1.514(11) . ?
C130 C131 1.497(9) . ?
C131 C132 1.521(10) . ?
C132 C133 1.504(9) . ?
C134 C135 1.474(10) . ?
C135 C136 1.501(13) . ?
C136 C137 1.488(11) . ?
Tb21 I21 3.0244(6) . ?
Tb21 I22 3.0150(5) . ?
Tb21 O21 2.470(4) . ?
Tb21 O22 2.416(4) . ?
Tb21 N21 2.316(5) . ?
Tb21 N22 2.390(5) . ?
O21 C230 1.467(8) . ?
O21 C233 1.465(8) . ?
O22 C234 1.462(8) . ?
O22 C237 1.442(7) . ?
N21 C201 1.341(8) . ?
N21 C206 1.456(8) . ?
N22 C203 1.325(8) . ?
N22 C218 1.440(8) . ?
C201 C202 1.387(9) . ?
C201 C204 1.522(9) . ?
C202 C203 1.393(9) . ?
C203 C205 1.515(9) . ?
C206 C207 1.397(9) . ?
C206 C211 1.439(9) . ?
C207 C208 1.400(10) . ?
C207 C212 1.508(10) . ?
C208 C209 1.360(11) . ?
C209 C210 1.374(11) . ?
C210 C211 1.386(9) . ?
C211 C215 1.491(10) . ?
C212 C213 1.536(11) . ?
C212 C214 1.533(11) . ?
C215 C216 1.528(10) . ?
C215 C217 1.535(10) . ?
C218 C219 1.406(10) . ?
C218 C223 1.416(10) . ?
C219 C220 1.403(12) . ?
C219 C224 1.506(12) . ?
C220 C221 1.399(14) . ?
C221 C222 1.360(13) . ?
C222 C223 1.403(10) . ?
C223 C227 1.521(10) . ?
C224 C225 1.546(11) . ?
C224 C226 1.554(11) . ?
C227 C228 1.548(10) . ?
C227 C229 1.517(10) . ?
C230 C231 1.510(10) . ?
C231 C232 1.501(11) . ?
C232 C233 1.511(9) . ?
C234 C235 1.457(10) . ?
C235 C236 1.489(14) . ?
C236 C237 1.432(12) . ?
Tb31 I31 2.9847(6) . ?
Tb31 I32 3.0194(6) . ?
Tb31 O31 2.433(5) . ?
Tb31 O32 2.514(4) . ?
Tb31 N31 2.365(5) . ?
Tb31 N32 2.349(5) . ?
O31 C330 1.453(9) . ?
O31 C333 1.456(9) . ?
O32 C334 1.464(8) . ?
O32 C337 1.450(8) . ?
N31 C301 1.338(8) . ?
N31 C306 1.447(8) . ?
N32 C303 1.347(8) . ?
N32 C318 1.457(8) . ?
C301 C302 1.391(9) . ?
C301 C304 1.503(9) . ?
C302 C303 1.397(9) . ?
C303 C305 1.497(9) . ?
C306 C307 1.388(10) . ?
C306 C311 1.415(9) . ?
C307 C308 1.401(10) . ?
C307 C312 1.526(10) . ?
C308 C309 1.376(11) . ?
C309 C310 1.377(12) . ?
C310 C311 1.379(10) . ?
C311 C315 1.510(10) . ?
C312 C313 1.530(11) . ?
C312 C314 1.515(12) . ?
C315 C316 1.526(9) . ?
C315 C317 1.530(10) . ?
C318 C319 1.413(11) . ?
C318 C323 1.415(11) . ?
C319 C320 1.390(11) . ?
C319 C324 1.504(13) . ?
C320 C321 1.360(15) . ?
C321 C322 1.351(15) . ?
C322 C323 1.399(11) . ?
C323 C327 1.515(12) . ?
C324 C325 1.550(11) . ?
C324 C326 1.539(12) . ?
C327 C328 1.509(11) . ?
C327 C329 1.533(12) . ?
C330 C331 1.481(12) . ?
C331 C332 1.506(17) . ?
C332 C333 1.376(14) . ?
C334 C2 1.599(15) . ?
C334 C335 1.535(13) . ?
C337 C1 1.529(13) . ?
C337 C336 1.603(13) . ?
C1 C2 1.498(18) . ?
C335 C336 1.499(16) . ?
Tb1 I41 3.042(3) . ?
Tb1 I42B 2.997(4) . ?
Tb1 O401 2.610(6) . ?
Tb1 O402 2.092(7) . ?
Tb1 N401 2.687(8) . ?
Tb1 N402 2.270(6) . ?
Tb41 I41 2.9705(13) . ?
Tb41 I42A 3.0242(14) . ?
Tb41 O401 2.457(5) . ?
Tb41 O402 2.557(7) . ?
Tb41 N401 2.234(7) . ?
Tb41 N402 2.399(6) . ?
O401 C430 1.470(10) . ?
O401 C433 1.523(12) . ?
O402 C434 1.410(13) . ?
O402 C437 1.474(11) . ?
N401 C401 1.362(8) . ?
N401 C406 1.450(10) . ?
N402 C403 1.331(9) . ?
N402 C418 1.454(10) . ?
C401 C402 1.394(11) . ?
C401 C404 1.491(11) . ?
C402 C403 1.381(11) . ?
C403 C405 1.523(9) . ?
C406 C407 1.400(13) . ?
C406 C411 1.416(12) . ?
C407 C408 1.411(13) . ?
C407 C412 1.503(15) . ?
C408 C409 1.358(17) . ?
C409 C410 1.346(18) . ?
C410 C411 1.424(15) . ?
C411 C415 1.495(15) . ?
C412 C413 1.548(13) . ?
C412 C414 1.515(18) . ?
C415 C416 1.464(14) . ?
C415 C417 1.497(15) . ?
C418 C419 1.393(10) . ?
C418 C423 1.400(11) . ?
C419 C420 1.381(11) . ?
C419 C424 1.514(11) . ?
C420 C421 1.382(12) . ?
C421 C422 1.369(13) . ?
C422 C423 1.372(14) . ?
C423 C427 1.552(14) . ?
C424 C425 1.531(10) . ?
C424 C426 1.507(12) . ?
C427 C428 1.493(18) . ?
C427 C429 1.441(16) . ?
C430 C431 1.559(14) . ?
C431 C432 1.341(15) . ?
C432 C433 1.543(14) . ?
C434 C435 1.506(17) . ?
C435 C436 1.52(2) . ?
C436 C437 1.380(18) . ?

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
I12 Tb11 I11 164.816(18) . . ?
O11 Tb11 I11 82.99(10) . . ?
O11 Tb11 I12 84.82(10) . . ?
O12 Tb11 I11 102.10(11) . . ?
O12 Tb11 I12 83.86(11) . . ?
O12 Tb11 O11 76.99(14) . . ?
N11 Tb11 I11 92.69(12) . . ?
N11 Tb11 I12 84.90(12) . . ?
N11 Tb11 O11 117.34(16) . . ?
N11 Tb11 O12 160.85(16) . . ?
N11 Tb11 N12 81.58(17) . . ?
N12 Tb11 I11 87.93(12) . . ?
N12 Tb11 I12 106.48(12) . . ?
N12 Tb11 O11 159.25(15) . . ?
N12 Tb11 O12 86.80(16) . . ?
C130 O11 Tb11 127.6(4) . . ?
C133 O11 Tb11 124.9(3) . . ?
C133 O11 C130 107.1(4) . . ?
C134 O12 Tb11 127.9(4) . . ?
C137 O12 Tb11 126.2(4) . . ?
C137 O12 C134 105.2(5) . . ?
C101 N11 Tb11 117.0(4) . . ?
C101 N11 C106 114.9(5) . . ?
C106 N11 Tb11 127.4(4) . . ?
C103 N12 Tb11 119.4(4) . . ?
C103 N12 C118 117.9(5) . . ?
C118 N12 Tb11 122.3(4) . . ?
N11 C101 C102 124.7(6) . . ?
N11 C101 C104 119.2(6) . . ?
C102 C101 C104 116.1(6) . . ?
C103 C102 C101 132.4(6) . . ?
N12 C103 C102 123.9(6) . . ?
N12 C103 C105 121.3(6) . . ?
C102 C103 C105 114.8(6) . . ?
C107 C106 N11 121.6(5) . . ?
C107 C106 C111 120.3(6) . . ?
C111 C106 N11 118.1(6) . . ?
C106 C107 C112 123.2(6) . . ?
C108 C107 C106 117.6(6) . . ?
C108 C107 C112 119.2(7) . . ?
C109 C108 C107 122.7(7) . . ?
C108 C109 C110 119.1(7) . . ?
C109 C110 C111 121.5(7) . . ?
C106 C111 C115 121.9(6) . . ?
C110 C111 C106 118.7(7) . . ?
C110 C111 C115 119.3(6) . . ?
C107 C112 C113 112.3(6) . . ?
C107 C112 C114 110.5(6) . . ?
C113 C112 C114 110.2(6) . . ?
C111 C115 C116 112.5(7) . . ?
C111 C115 C117 112.5(6) . . ?
C116 C115 C117 109.9(6) . . ?
C119 C118 N12 118.9(6) . . ?
C119 C118 C123 122.3(7) . . ?
C123 C118 N12 118.7(7) . . ?
C118 C119 C120 117.2(8) . . ?
C118 C119 C124 122.1(6) . . ?
C120 C119 C124 120.7(8) . . ?
C121 C120 C119 122.6(10) . . ?
C120 C121 C122 119.2(9) . . ?
C121 C122 C123 122.9(9) . . ?
C118 C123 C127 124.5(7) . . ?
C122 C123 C118 115.7(9) . . ?
C122 C123 C127 119.7(8) . . ?
C119 C124 C125 111.6(7) . . ?
C119 C124 C126 112.6(7) . . ?
C125 C124 C126 109.4(6) . . ?
C123 C127 C128 110.7(7) . . ?
C123 C127 C129 115.6(9) . . ?
C129 C127 C128 107.0(7) . . ?
O11 C130 C131 106.0(6) . . ?
C130 C131 C132 103.4(6) . . ?
C133 C132 C131 101.0(6) . . ?
O11 C133 C132 106.2(5) . . ?
O12 C134 C135 104.5(6) . . ?
C134 C135 C136 104.0(8) . . ?
C137 C136 C135 107.2(7) . . ?
O12 C137 C136 105.1(7) . . ?
I22 Tb21 I21 164.255(18) . . ?
O21 Tb21 I21 83.06(10) . . ?
O21 Tb21 I22 84.77(10) . . ?
O22 Tb21 I21 102.37(11) . . ?
O22 Tb21 I22 84.45(11) . . ?
O22 Tb21 O21 76.74(15) . . ?
N21 Tb21 I21 91.45(12) . . ?
N21 Tb21 I22 85.38(13) . . ?
N21 Tb21 O21 117.65(16) . . ?
N21 Tb21 O22 161.48(16) . . ?
N21 Tb21 N22 80.77(17) . . ?
N22 Tb21 I21 87.37(12) . . ?
N22 Tb21 I22 107.26(12) . . ?
N22 Tb21 O21 159.32(15) . . ?
N22 Tb21 O22 87.53(16) . . ?
C230 O21 Tb21 127.1(4) . . ?
C233 O21 Tb21 125.0(3) . . ?
C233 O21 C230 107.4(5) . . ?
C234 O22 Tb21 128.0(4) . . ?
C237 O22 Tb21 125.7(4) . . ?
C237 O22 C234 105.7(5) . . ?
C201 N21 Tb21 118.0(4) . . ?
C201 N21 C206 115.4(5) . . ?
C206 N21 Tb21 125.9(4) . . ?
C203 N22 Tb21 119.9(4) . . ?
C203 N22 C218 119.1(5) . . ?
C218 N22 Tb21 120.5(4) . . ?
N21 C201 C202 124.9(6) . . ?
N21 C201 C204 119.4(6) . . ?
C202 C201 C204 115.7(6) . . ?
C201 C202 C203 130.9(6) . . ?
N22 C203 C202 124.9(6) . . ?
N22 C203 C205 120.8(6) . . ?
C202 C203 C205 114.3(6) . . ?
C207 C206 N21 122.8(6) . . ?
C207 C206 C211 120.9(6) . . ?
C211 C206 N21 116.2(6) . . ?
C206 C207 C208 118.4(7) . . ?
C206 C207 C212 122.6(7) . . ?
C208 C207 C212 119.0(7) . . ?
C209 C208 C207 121.3(8) . . ?
C208 C209 C210 120.2(8) . . ?
C209 C210 C211 122.6(7) . . ?
C206 C211 C215 122.7(6) . . ?
C210 C211 C206 116.5(7) . . ?
C210 C211 C215 120.8(6) . . ?
C207 C212 C213 112.8(7) . . ?
C207 C212 C214 110.0(7) . . ?
C214 C212 C213 110.1(7) . . ?
C211 C215 C216 112.6(7) . . ?
C211 C215 C217 112.2(6) . . ?
C216 C215 C217 109.5(6) . . ?
C219 C218 N22 120.6(7) . . ?
C219 C218 C223 120.9(7) . . ?
C223 C218 N22 118.5(6) . . ?
C218 C219 C224 123.1(7) . . ?
C220 C219 C218 117.8(9) . . ?
C220 C219 C224 118.9(8) . . ?
C221 C220 C219 121.8(9) . . ?
C222 C221 C220 119.1(9) . . ?
C221 C222 C223 122.2(9) . . ?
C218 C223 C227 121.3(6) . . ?
C222 C223 C218 118.1(7) . . ?
C222 C223 C227 120.6(8) . . ?
C219 C224 C225 113.7(8) . . ?
C219 C224 C226 110.3(8) . . ?
C225 C224 C226 107.8(7) . . ?
C223 C227 C228 112.6(7) . . ?
C229 C227 C223 109.8(6) . . ?
C229 C227 C228 110.7(6) . . ?
O21 C230 C231 106.2(6) . . ?
C232 C231 C230 102.6(6) . . ?
C231 C232 C233 101.8(6) . . ?
O21 C233 C232 105.8(6) . . ?
C235 C234 O22 105.1(6) . . ?
C234 C235 C236 103.1(8) . . ?
C237 C236 C235 108.2(8) . . ?
C236 C237 O22 106.9(7) . . ?
I31 Tb31 I32 166.338(18) . . ?
O31 Tb31 I31 92.41(11) . . ?
O31 Tb31 I32 81.53(11) . . ?
O31 Tb31 O32 80.15(16) . . ?
O32 Tb31 I31 83.01(10) . . ?
O32 Tb31 I32 83.89(10) . . ?
N31 Tb31 I31 88.68(12) . . ?
N31 Tb31 I32 103.82(12) . . ?
N31 Tb31 O31 93.27(18) . . ?
N31 Tb31 O32 169.13(16) . . ?
N32 Tb31 I31 93.80(13) . . ?
N32 Tb31 I32 93.84(13) . . ?
N32 Tb31 O31 170.59(18) . . ?
N32 Tb31 O32 107.62(17) . . ?
N32 Tb31 N31 79.83(18) . . ?
C330 O31 Tb31 123.8(4) . . ?
C330 O31 C333 105.7(6) . . ?
C333 O31 Tb31 128.1(5) . . ?
C334 O32 Tb31 123.8(4) . . ?
C337 O32 Tb31 129.8(4) . . ?
C337 O32 C334 106.4(5) . . ?
C301 N31 Tb31 122.2(4) . . ?
C301 N31 C306 118.1(5) . . ?
C306 N31 Tb31 119.0(4) . . ?
C303 N32 Tb31 122.6(4) . . ?
C303 N32 C318 116.5(5) . . ?
C318 N32 Tb31 120.7(4) . . ?
N31 C301 C302 123.9(6) . . ?
N31 C301 C304 121.9(6) . . ?
C302 C301 C304 114.2(6) . . ?
C301 C302 C303 131.5(6) . . ?
N32 C303 C302 123.2(6) . . ?
N32 C303 C305 121.8(6) . . ?
C302 C303 C305 114.9(6) . . ?
C307 C306 N31 121.4(6) . . ?
C307 C306 C311 121.3(7) . . ?
C311 C306 N31 117.4(6) . . ?
C306 C307 C308 118.3(7) . . ?
C306 C307 C312 124.0(7) . . ?
C308 C307 C312 117.7(7) . . ?
C309 C308 C307 120.9(8) . . ?
C308 C309 C310 119.6(8) . . ?
C309 C310 C311 122.1(8) . . ?
C306 C311 C315 121.6(7) . . ?
C310 C311 C306 117.6(7) . . ?
C310 C311 C315 120.7(7) . . ?
C307 C312 C313 112.0(7) . . ?
C314 C312 C307 111.7(8) . . ?
C314 C312 C313 108.9(7) . . ?
C311 C315 C316 114.2(7) . . ?
C311 C315 C317 110.6(6) . . ?
C316 C315 C317 109.8(6) . . ?
C319 C318 N32 119.6(7) . . ?
C319 C318 C323 121.3(7) . . ?
C323 C318 N32 119.1(7) . . ?
C318 C319 C324 124.3(7) . . ?
C320 C319 C318 116.8(10) . . ?
C320 C319 C324 118.8(9) . . ?
C321 C320 C319 122.9(11) . . ?
C322 C321 C320 119.6(9) . . ?
C321 C322 C323 122.6(11) . . ?
C318 C323 C327 122.2(7) . . ?
C322 C323 C318 116.8(9) . . ?
C322 C323 C327 120.9(9) . . ?
C319 C324 C325 112.6(8) . . ?
C319 C324 C326 111.6(8) . . ?
C326 C324 C325 107.9(7) . . ?
C323 C327 C329 115.3(8) . . ?
C328 C327 C323 115.7(7) . . ?
C328 C327 C329 105.5(8) . . ?
O31 C330 C331 108.7(8) . . ?
C330 C331 C332 99.5(9) . . ?
C333 C332 C331 108.3(11) . . ?
C332 C333 O31 107.7(9) . . ?
O32 C334 C2 98.1(10) . . ?
O32 C334 C335 110.4(9) . . ?
O32 C337 C1 113.2(8) . . ?
O32 C337 C336 97.5(9) . . ?
C2 C1 C337 91.3(13) . . ?
C1 C2 C334 106.3(13) . . ?
C336 C335 C334 90.5(11) . . ?
C335 C336 C337 102.9(11) . . ?
I42B Tb1 I41 171.26(12) . . ?
O401 Tb1 I41 81.29(15) . . ?
O401 Tb1 I42B 90.76(17) . . ?
O401 Tb1 N401 91.8(2) . . ?
O402 Tb1 I41 97.2(2) . . ?
O402 Tb1 I42B 78.4(2) . . ?
O402 Tb1 O401 85.4(2) . . ?
O402 Tb1 N401 176.5(3) . . ?
O402 Tb1 N402 108.6(3) . . ?
N401 Tb1 I41 84.31(15) . . ?
N401 Tb1 I42B 99.65(16) . . ?
N402 Tb1 I41 89.48(17) . . ?
N402 Tb1 I42B 99.07(18) . . ?
N402 Tb1 O401 164.2(2) . . ?
N402 Tb1 N401 74.5(2) . . ?
I41 Tb41 I42A 165.05(5) . . ?
O401 Tb41 I41 85.29(14) . . ?
O401 Tb41 I42A 80.79(14) . . ?
O401 Tb41 O402 79.64(19) . . ?
O402 Tb41 I41 89.48(15) . . ?
O402 Tb41 I42A 82.71(14) . . ?
N401 Tb41 I41 94.49(15) . . ?
N401 Tb41 I42A 95.02(15) . . ?
N401 Tb41 O401 108.2(2) . . ?
N401 Tb41 O402 171.4(2) . . ?
N401 Tb41 N402 81.2(2) . . ?
N402 Tb41 I41 88.80(13) . . ?
N402 Tb41 I42A 104.04(14) . . ?
N402 Tb41 O401 169.16(19) . . ?
N402 Tb41 O402 91.2(2) . . ?
C430 O401 Tb1 125.4(6) . . ?
C430 O401 Tb41 122.5(5) . . ?
C430 O401 C433 110.3(7) . . ?
C433 O401 Tb1 123.6(5) . . ?
C433 O401 Tb41 127.1(5) . . ?
C434 O402 Tb1 129.0(6) . . ?
C434 O402 Tb41 124.4(6) . . ?
C434 O402 C437 110.4(8) . . ?
C437 O402 Tb1 119.3(7) . . ?
C437 O402 Tb41 122.9(7) . . ?
C401 N401 Tb1 119.7(5) . . ?
C401 N401 Tb41 123.2(6) . . ?
C401 N401 C406 117.0(7) . . ?
C406 N401 Tb1 123.1(4) . . ?
C406 N401 Tb41 119.2(4) . . ?
C403 N402 Tb1 130.7(6) . . ?
C403 N402 Tb41 120.0(5) . . ?
C403 N402 C418 117.8(6) . . ?
C418 N402 Tb1 110.2(4) . . ?
C418 N402 Tb41 121.8(4) . . ?
N401 C401 C402 123.8(8) . . ?
N401 C401 C404 120.9(7) . . ?
C402 C401 C404 115.2(6) . . ?
C403 C402 C401 130.8(7) . . ?
N402 C403 C402 125.1(7) . . ?
N402 C403 C405 120.9(8) . . ?
C402 C403 C405 114.0(7) . . ?
C407 C406 N401 118.9(8) . . ?
C407 C406 C411 121.7(10) . . ?
C411 C406 N401 119.3(9) . . ?
C406 C407 C408 117.2(11) . . ?
C406 C407 C412 124.6(9) . . ?
C408 C407 C412 118.0(11) . . ?
C409 C408 C407 121.7(13) . . ?
C410 C409 C408 121.1(13) . . ?
C409 C410 C411 121.5(13) . . ?
C406 C411 C410 116.7(11) . . ?
C406 C411 C415 122.5(10) . . ?
C410 C411 C415 120.7(11) . . ?
C407 C412 C413 112.9(10) . . ?
C407 C412 C414 112.7(12) . . ?
C414 C412 C413 107.3(10) . . ?
C411 C415 C417 114.0(12) . . ?
C416 C415 C411 115.5(9) . . ?
C416 C415 C417 103.7(10) . . ?
C419 C418 N402 118.2(7) . . ?
C419 C418 C423 121.4(8) . . ?
C423 C418 N402 120.5(7) . . ?
C418 C419 C424 121.6(8) . . ?
C420 C419 C418 117.6(8) . . ?
C420 C419 C424 120.8(7) . . ?
C419 C420 C421 122.3(8) . . ?
C422 C421 C420 118.1(10) . . ?
C421 C422 C423 122.8(10) . . ?
C418 C423 C427 121.0(9) . . ?
C422 C423 C418 117.7(9) . . ?
C422 C423 C427 121.0(9) . . ?
C419 C424 C425 113.9(7) . . ?
C426 C424 C419 111.6(8) . . ?
C426 C424 C425 108.8(7) . . ?
C428 C427 C423 111.0(14) . . ?
C429 C427 C423 113.5(9) . . ?
C429 C427 C428 107.3(9) . . ?
O401 C430 C431 101.2(8) . . ?
C432 C431 C430 106.6(10) . . ?
C431 C432 C433 105.9(11) . . ?
O401 C433 C432 99.0(9) . . ?
O402 C434 C435 111.1(12) . . ?
C434 C435 C436 96.1(13) . . ?
C437 C436 C435 116.3(17) . . ?
C436 C437 O402 100.7(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa74
_database_code_depnum_ccdc_archive 'CCDC 2018820'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H57 Gd I2 N2 O2, C4 H8 O'
_chemical_formula_sum            'C41 H65 Gd I2 N2 O3'
_chemical_formula_weight         1045.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.2426(4)
_cell_length_b                   20.0490(9)
_cell_length_c                   10.6372(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.955(2)
_cell_angle_gamma                90
_cell_volume                     2181.49(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3295
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0486 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.8116. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.689
_diffrn_reflns_Laue_measured_fraction_max 0.689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5152
_diffrn_reflns_point_group_measured_fraction_full 0.689
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        24.614
_diffrn_reflns_theta_max         24.614
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2366
_reflns_number_total             2613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+4.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4S-C3S \\sim C3S-C2S \\sim C2S-C1S
 with sigma of 0.02
 O1S-C4S \\sim O1S-C1S
 with sigma of 0.02
 O1S-C3S \\sim O1S-C2S
 with sigma of 0.04
 C3S-C1S \\sim C4S-C2S
 with sigma of 0.04
 C19-C18A \\sim C19-C18 \\sim C18A-C17A \\sim C18-C17 \\sim C17-C16 \\sim
C17A-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C18A) = Uiso(C17A)
4. Others
 Sof(H16C)=Sof(H16D)=Sof(H19C)=Sof(H19D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H19A)=Sof(H19B)=FVAR(1)
 Fixed Sof: O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
 C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C16(H16C,H16D), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C19(H19C,H19D), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB),
 C4S(H4SA,H4SB), C18A(H18C,H18D), C17A(H17C,H17D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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
Gd1 Gd 0.32494(3) 0.750000 0.70343(3) 0.01510(11) Uani 1 2 d S T P . .
I1 I 0.56395(4) 0.750000 0.54294(5) 0.03218(15) Uani 1 2 d S T P . .
I2 I 0.18912(5) 0.750000 0.94457(5) 0.03537(15) Uani 1 2 d S T P . .
O1 O 0.4600(3) 0.84142(15) 0.8060(3) 0.0274(8) Uani 1 1 d . . . . .
N1 N 0.1692(3) 0.67472(17) 0.6090(4) 0.0205(9) Uani 1 1 d . . . . .
C1 C 0.0410(4) 0.6867(2) 0.5873(5) 0.0265(12) Uani 1 1 d . . . . .
C2 C -0.0148(6) 0.750000 0.5887(8) 0.0275(18) Uani 1 2 d S T P . .
H2 H -0.107430 0.750000 0.590894 0.033 Uiso 1 2 calc RS T P . .
C3 C -0.0538(5) 0.6306(3) 0.5551(6) 0.0411(16) Uani 1 1 d . . . . .
H3A H -0.007642 0.594246 0.514608 0.062 Uiso 1 1 calc GR . . . .
H3B H -0.124264 0.647111 0.497442 0.062 Uiso 1 1 calc GR . . . .
H3C H -0.090932 0.614055 0.632233 0.062 Uiso 1 1 calc GR . . . .
C4 C 0.2148(4) 0.6074(2) 0.5889(5) 0.0209(11) Uani 1 1 d . . . . .
C5 C 0.2783(4) 0.5944(2) 0.4772(5) 0.0247(12) Uani 1 1 d . . . . .
C6 C 0.3286(5) 0.5304(2) 0.4599(6) 0.0343(13) Uani 1 1 d . . . . .
H6 H 0.373697 0.520917 0.386133 0.041 Uiso 1 1 calc R . . . .
C7 C 0.3140(5) 0.4810(3) 0.5478(6) 0.0361(14) Uani 1 1 d . . . . .
H7 H 0.348446 0.437787 0.534303 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2497(5) 0.4942(2) 0.6549(6) 0.0353(14) Uani 1 1 d . . . . .
H8 H 0.239960 0.459483 0.714517 0.042 Uiso 1 1 calc R . . . .
C9 C 0.1981(4) 0.5570(2) 0.6789(5) 0.0273(13) Uani 1 1 d . . . . .
C10 C 0.2845(5) 0.6466(2) 0.3740(5) 0.0297(12) Uani 1 1 d . . . . .
H10 H 0.298152 0.690702 0.416522 0.036 Uiso 1 1 calc R . . . .
C11 C 0.1561(5) 0.6512(3) 0.2946(6) 0.0497(17) Uani 1 1 d . . . . .
H11A H 0.136142 0.607785 0.255850 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.164357 0.684814 0.228621 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.085396 0.663935 0.348476 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.3978(6) 0.6370(3) 0.2867(6) 0.0472(16) Uani 1 1 d . . . . .
H12A H 0.479516 0.630728 0.337391 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.405224 0.676428 0.233149 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.381040 0.597572 0.233703 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.1233(5) 0.5668(3) 0.7969(6) 0.0364(14) Uani 1 1 d . . . . .
H13 H 0.086736 0.613084 0.795589 0.044 Uiso 1 1 calc R . . . .
C14 C 0.0089(5) 0.5172(3) 0.8022(7) 0.0524(18) Uani 1 1 d . . . . .
H14A H -0.042814 0.518196 0.722122 0.079 Uiso 1 1 calc GR . . . .
H14B H -0.046664 0.529777 0.870740 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.043260 0.472153 0.817236 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.2118(5) 0.5589(3) 0.9163(6) 0.0443(15) Uani 1 1 d . . . . .
H15A H 0.248594 0.513809 0.919295 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.160656 0.566317 0.990357 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.282901 0.591634 0.915565 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.5221(6) 0.8363(3) 0.9304(6) 0.0472(17) Uani 1 1 d D . . . .
H16A H 0.600196 0.807216 0.929770 0.057 Uiso 0.681(19) 1 calc R . . A 1
H16B H 0.460864 0.817743 0.990400 0.057 Uiso 0.681(19) 1 calc R . . A 1
H16C H 0.575845 0.795266 0.936529 0.057 Uiso 0.319(19) 1 calc R . . A 2
H16D H 0.454661 0.833397 0.993606 0.057 Uiso 0.319(19) 1 calc R . . A 2
C17 C 0.5607(11) 0.9072(4) 0.9666(9) 0.039(3) Uani 0.681(19) 1 d D U . A 1
H17A H 0.493794 0.928132 1.017840 0.047 Uiso 0.681(19) 1 calc R . . A 1
H17B H 0.645931 0.908040 1.014879 0.047 Uiso 0.681(19) 1 calc R . . A 1
C18 C 0.5693(12) 0.9426(5) 0.8424(8) 0.045(4) Uani 0.681(19) 1 d D . . A 1
H18A H 0.511426 0.982195 0.839293 0.054 Uiso 0.681(19) 1 calc R . . A 1
H18B H 0.660093 0.957647 0.831443 0.054 Uiso 0.681(19) 1 calc R . . A 1
C19 C 0.5281(5) 0.8949(2) 0.7413(6) 0.0362(14) Uani 1 1 d D . . . .
H19A H 0.468782 0.916714 0.677349 0.043 Uiso 0.681(19) 1 calc R . . A 1
H19B H 0.604863 0.877133 0.699440 0.043 Uiso 0.681(19) 1 calc R . . A 1
H19C H 0.469555 0.933660 0.725667 0.043 Uiso 0.319(19) 1 calc R . . A 2
H19D H 0.558627 0.878960 0.659789 0.043 Uiso 0.319(19) 1 calc R . . A 2
O1S O -0.2033(9) 0.6541(5) 1.1568(11) 0.081(3) Uiso 0.5 1 d D . . B -1
C1S C -0.1268(12) 0.6900(6) 1.0754(14) 0.055(3) Uiso 0.5 1 d D . . B -1
H1SA H -0.151268 0.677431 0.987267 0.066 Uiso 0.5 1 calc R . . B -1
H1SB H -0.033541 0.678577 1.092487 0.066 Uiso 0.5 1 calc R . . B -1
C2S C -0.1453(11) 0.7629(7) 1.0918(13) 0.068(4) Uiso 0.5 1 d D . . B -1
H2SA H -0.193106 0.782686 1.017580 0.082 Uiso 0.5 1 calc R . . B -1
H2SB H -0.060463 0.785991 1.106024 0.082 Uiso 0.5 1 calc R . . B -1
C3S C -0.2247(19) 0.7663(10) 1.206(2) 0.147(9) Uiso 0.5 1 d D . . B -1
H3SA H -0.175538 0.790151 1.275012 0.176 Uiso 0.5 1 calc R . . B -1
H3SB H -0.307585 0.790383 1.186606 0.176 Uiso 0.5 1 calc R . . B -1
C4S C -0.2509(19) 0.6993(9) 1.243(2) 0.103(6) Uiso 0.5 1 d D . . B -1
H4SA H -0.208914 0.690712 1.327734 0.124 Uiso 0.5 1 calc R . . B -1
H4SB H -0.346345 0.693041 1.248645 0.124 Uiso 0.5 1 calc R . . B -1
C18A C 0.6402(17) 0.9132(12) 0.8276(15) 0.039(5) Uiso 0.319(19) 1 d D . . A 2
H18C H 0.657948 0.961627 0.821728 0.047 Uiso 0.319(19) 1 calc R . . A 2
H18D H 0.719360 0.888665 0.804706 0.047 Uiso 0.319(19) 1 calc R . . A 2
C17A C 0.607(2) 0.8957(10) 0.957(2) 0.039(5) Uiso 0.319(19) 1 d D . . A 2
H17C H 0.558099 0.932057 0.997042 0.047 Uiso 0.319(19) 1 calc R . . A 2
H17D H 0.685187 0.884246 1.010768 0.047 Uiso 0.319(19) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 I1 3.0558(5) . ?
Gd1 I2 2.9805(6) . ?
Gd1 O1 2.512(3) . ?
Gd1 O1 2.512(3) 4_575 ?
Gd1 N1 2.380(3) 4_575 ?
Gd1 N1 2.380(3) . ?
O1 C16 1.442(7) . ?
O1 C19 1.470(6) . ?
N1 C1 1.343(5) . ?
N1 C4 1.448(6) . ?
C1 C2 1.393(5) . ?
C1 C3 1.514(6) . ?
C4 C5 1.408(7) . ?
C4 C9 1.409(7) . ?
C5 C6 1.397(7) . ?
C5 C10 1.521(7) . ?
C6 C7 1.376(8) . ?
C7 C8 1.370(8) . ?
C8 C9 1.394(7) . ?
C9 C13 1.517(8) . ?
C10 C11 1.529(7) . ?
C10 C12 1.536(8) . ?
C13 C14 1.541(7) . ?
C13 C15 1.529(8) . ?
C16 C17 1.520(8) . ?
C16 C17A 1.490(14) . ?
C17 C18 1.506(10) . ?
C18 C19 1.484(9) . ?
C19 C18A 1.479(12) . ?
O1S C1S 1.397(15) . ?
O1S C4S 1.397(17) . ?
C1S C2S 1.485(18) . ?
C2S C3S 1.500(18) . ?
C3S C4S 1.43(2) . ?
C18A C17A 1.479(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
I2 Gd1 I1 154.652(18) . . ?
O1 Gd1 I1 78.67(8) . . ?
O1 Gd1 I1 78.68(8) 4_575 . ?
O1 Gd1 I2 84.09(8) 4_575 . ?
O1 Gd1 I2 84.09(8) . . ?
O1 Gd1 O1 93.73(14) . 4_575 ?
N1 Gd1 I1 107.64(10) 4_575 . ?
N1 Gd1 I1 107.64(10) . . ?
N1 Gd1 I2 91.76(10) . . ?
N1 Gd1 I2 91.76(10) 4_575 . ?
N1 Gd1 O1 93.59(11) 4_575 . ?
N1 Gd1 O1 171.17(11) 4_575 4_575 ?
N1 Gd1 O1 93.59(11) . 4_575 ?
N1 Gd1 O1 171.17(11) . . ?
N1 Gd1 N1 78.71(17) . 4_575 ?
C16 O1 Gd1 123.6(3) . . ?
C16 O1 C19 106.5(4) . . ?
C19 O1 Gd1 126.4(3) . . ?
C1 N1 Gd1 126.0(3) . . ?
C1 N1 C4 117.4(4) . . ?
C4 N1 Gd1 116.1(2) . . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 C3 121.1(4) . . ?
C2 C1 C3 114.9(4) . . ?
C1 C2 C1 131.4(6) . 4_575 ?
C5 C4 N1 117.7(4) . . ?
C5 C4 C9 121.2(4) . . ?
C9 C4 N1 121.1(5) . . ?
C4 C5 C10 121.3(4) . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 C10 120.5(5) . . ?
C7 C6 C5 121.1(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 121.9(5) . . ?
C4 C9 C13 123.6(4) . . ?
C8 C9 C4 117.6(5) . . ?
C8 C9 C13 118.8(5) . . ?
C5 C10 C11 111.9(4) . . ?
C5 C10 C12 114.3(4) . . ?
C11 C10 C12 109.2(5) . . ?
C9 C13 C14 111.3(5) . . ?
C9 C13 C15 111.8(4) . . ?
C15 C13 C14 108.8(5) . . ?
O1 C16 C17 105.2(5) . . ?
O1 C16 C17A 110.0(9) . . ?
C18 C17 C16 104.2(6) . . ?
C19 C18 C17 107.7(6) . . ?
O1 C19 C18 104.8(5) . . ?
O1 C19 C18A 105.2(8) . . ?
C4S O1S C1S 107.5(12) . . ?
O1S C1S C2S 110.8(10) . . ?
C1S C2S C3S 102.6(10) . . ?
C4S C3S C2S 107.4(13) . . ?
O1S C4S C3S 110.5(13) . . ?
C19 C18A C17A 108.0(13) . . ?
C18A C17A C16 100.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_moa74               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.689 Why?
RESPONSE: The preliminary structure was solved to ensure
that it is isostructural with the known ZIQZAD structure.
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa50_red
_database_code_depnum_ccdc_archive 'CCDC 2018818'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C37 H57 I2 N2 O2 Tb)'
_chemical_formula_sum            'C37 H57 I2 N2 O2 Tb'
_chemical_formula_weight         974.56
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7128(5)
_cell_length_b                   19.5799(6)
_cell_length_c                   16.8372(5)
_cell_angle_alpha                94.1500(10)
_cell_angle_beta                 79.6990(10)
_cell_angle_gamma                107.4440(10)
_cell_volume                     3933.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0542 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8881. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35394
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         1.627
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12844
_reflns_number_total             16094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.025
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         16094
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.027
_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)+(0.0365P)²+11.9913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C237-C235
 2.35 with sigma of 0.04
 C234-C236
 2.35 with sigma of 0.04
 O22B-C236
 2.35 with sigma of 0.04
 O22B-C235
 2.35 with sigma of 0.04
 C237-C234
 2.35 with sigma of 0.04
 O21A-C1 \\sim O21A-C233 \\sim O21A-C4 \\sim O21A-C230
 with sigma of 0.02
 C233-C232 \\sim C1-C2 \\sim C4-C3 \\sim C230-C231
 with sigma of 0.02
 C2-C3 \\sim C232-C231
 with sigma of 0.02
 Tb1-O21B \\sim Tb21-O21A
 with sigma of 0.02
 O22A-C5 \\sim O22B-C237 \\sim O22B-C234 \\sim O22A-C6
 with sigma of 0.02
 C8-C5 \\sim C236-C237 \\sim C8-C7 \\sim C236-C235 \\sim C7-C6 \\sim C235-C234
 with sigma of 0.02
 Tb1-O22B \\sim Tb21-O22A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C233) = Uiso(C232) = Uiso(C231) = Uiso(C230)
Uiso(O22B) = Uiso(C237) = Uiso(C234) = Uiso(C235) = Uiso(C236)
4. Rigid body (RIGU) restrains
 O21A, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21A, C230, C231, C232, C233
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22B, C234, C235, C236, C237
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Tb1)=Sof(I22B)=Sof(O21B)=Sof(O22B)=Sof(C230)=Sof(H23A)=Sof(H23B)=
 Sof(C231)=Sof(H23C)=Sof(H23D)=Sof(C232)=Sof(H23E)=Sof(H23F)=Sof(C233)=
 Sof(H23G)=Sof(H23H)=Sof(C234)=Sof(H23I)=Sof(H23J)=Sof(C235)=Sof(H23K)=
 Sof(H23L)=Sof(C236)=Sof(H23M)=Sof(H23N)=Sof(C237)=Sof(H23O)=Sof(H23P)=1-FVAR(1)
 Sof(Tb21)=Sof(I22A)=Sof(O21A)=Sof(O22A)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C112(H112), C115(H115), C124(H124), C127(H127), C212(H212), C215(H215),
 C224(H224), C227(H227)
6.b Secondary CH2 refined with riding coordinates:
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,
 H13J), C135(H13K,H13L), C136(H13M,H13N), C137(H13O,H13P), C1(H1A,H1B), C2(H2A,
 H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,
 H8B), C230(H23A,H23B), C231(H23C,H23D), C232(H23E,H23F), C233(H23G,H23H),
 C234(H23I,H23J), C235(H23K,H23L), C236(H23M,H23N), C237(H23O,H23P)
6.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C108(H108), C109(H109), C110(H110), C120(H120), C121(H121),
 C122(H122), C202(H202), C208(H208), C209(H209), C210(H210), C220(H220),
 C221(H221), C222(H222)
6.d Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C113(H11A,H11B,H11C), C114(H11D,
 H11E,H11F), C116(H11G,H11H,H11I), C117(H11J,H11K,H11L), C125(H12A,H12B,H12C),
 C126(H12D,H12E,H12F), C128(H12G,H12H,H12I), C129(H12J,H12K,H12L), C204(H20A,
 H20B,H20C), C205(H20D,H20E,H20F), C213(H21A,H21B,H21C), C214(H21D,H21E,H21F),
 C216(H21G,H21H,H21I), C217(H21J,H21K,H21L), C225(H22A,H22B,H22C), C226(H22D,
 H22E,H22F), C228(H22G,H22H,H22I), C229(H22J,H22K,H22L)
;
_atom_sites_solution_hydrogens   geom
_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
Tb11 Tb 0.47904(2) 0.17672(2) 0.85579(2) 0.02255(6) Uani 1 1 d . . . . .
I11 I 0.46386(4) 0.02054(2) 0.82584(2) 0.04003(10) Uani 1 1 d . . . . .
I12 I 0.52570(4) 0.32857(2) 0.92233(2) 0.05507(13) Uani 1 1 d . . . . .
O11 O 0.4421(3) 0.14691(19) 1.0002(2) 0.0354(9) Uani 1 1 d . . . . .
O12 O 0.2775(3) 0.1333(2) 0.8854(2) 0.0414(9) Uani 1 1 d . . . . .
N11 N 0.6609(3) 0.1978(2) 0.7883(2) 0.0264(9) Uani 1 1 d . . . . .
N12 N 0.4579(3) 0.2211(2) 0.7331(2) 0.0248(9) Uani 1 1 d . . . . .
C101 C 0.7075(4) 0.2597(3) 0.7484(3) 0.0337(12) Uani 1 1 d . . . . .
C102 C 0.6501(5) 0.2942(3) 0.7109(3) 0.0348(13) Uani 1 1 d . . . . .
H102 H 0.692520 0.340937 0.693135 0.042 Uiso 1 1 calc R . . . .
C103 C 0.5409(4) 0.2729(3) 0.6943(3) 0.0311(12) Uani 1 1 d . . . . .
C104 C 0.8323(5) 0.2960(4) 0.7429(4) 0.0549(17) Uani 1 1 d . . . . .
H10A H 0.850134 0.308930 0.797231 0.082 Uiso 1 1 calc GR . . . .
H10B H 0.853527 0.339286 0.710784 0.082 Uiso 1 1 calc GR . . . .
H10C H 0.873602 0.263106 0.716969 0.082 Uiso 1 1 calc GR . . . .
C105 C 0.5231(5) 0.3135(3) 0.6276(4) 0.0485(16) Uani 1 1 d . . . . .
H10D H 0.448063 0.291199 0.614520 0.073 Uiso 1 1 calc GR . . . .
H10E H 0.579043 0.312332 0.579642 0.073 Uiso 1 1 calc GR . . . .
H10F H 0.530593 0.363243 0.645327 0.073 Uiso 1 1 calc GR . . . .
C106 C 0.7370(4) 0.1565(3) 0.7940(3) 0.0319(12) Uani 1 1 d . . . . .
C107 C 0.7822(5) 0.1571(3) 0.8645(4) 0.0413(14) Uani 1 1 d . . . . .
C108 C 0.8593(5) 0.1193(4) 0.8627(5) 0.0582(18) Uani 1 1 d . . . . .
H108 H 0.892106 0.120142 0.909337 0.070 Uiso 1 1 calc R . . . .
C109 C 0.8893(6) 0.0809(4) 0.7961(5) 0.064(2) Uani 1 1 d . . . . .
H109 H 0.942835 0.056033 0.796613 0.077 Uiso 1 1 calc R . . . .
C110 C 0.8418(5) 0.0785(4) 0.7286(4) 0.0516(16) Uani 1 1 d . . . . .
H110 H 0.862500 0.051163 0.682817 0.062 Uiso 1 1 calc R . . . .
C111 C 0.7644(5) 0.1148(3) 0.7254(4) 0.0401(13) Uani 1 1 d . . . . .
C112 C 0.7487(5) 0.1951(4) 0.9413(4) 0.0495(16) Uani 1 1 d . . . . .
H112 H 0.689692 0.216532 0.932277 0.059 Uiso 1 1 calc R . . . .
C113 C 0.6987(6) 0.1421(4) 1.0099(4) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.633110 0.105264 0.995475 0.097 Uiso 1 1 calc GR . . . .
H11B H 0.676324 0.167512 1.059268 0.097 Uiso 1 1 calc GR . . . .
H11C H 0.754538 0.119478 1.018937 0.097 Uiso 1 1 calc GR . . . .
C114 C 0.8471(7) 0.2560(5) 0.9651(5) 0.083(3) Uani 1 1 d . . . . .
H11D H 0.905687 0.236204 0.975071 0.124 Uiso 1 1 calc GR . . . .
H11E H 0.821116 0.280395 1.014241 0.124 Uiso 1 1 calc GR . . . .
H11F H 0.877329 0.290363 0.921242 0.124 Uiso 1 1 calc GR . . . .
C115 C 0.7128(5) 0.1097(3) 0.6501(3) 0.0460(15) Uani 1 1 d . . . . .
H115 H 0.643473 0.125066 0.665574 0.055 Uiso 1 1 calc R . . . .
C116 C 0.6778(6) 0.0330(4) 0.6163(4) 0.0600(19) Uani 1 1 d . . . . .
H11G H 0.744576 0.019270 0.591650 0.090 Uiso 1 1 calc GR . . . .
H11H H 0.630473 0.030275 0.575521 0.090 Uiso 1 1 calc GR . . . .
H11I H 0.635985 0.000427 0.660219 0.090 Uiso 1 1 calc GR . . . .
C117 C 0.7888(7) 0.1595(5) 0.5844(4) 0.074(2) Uani 1 1 d . . . . .
H11J H 0.814211 0.208007 0.607046 0.111 Uiso 1 1 calc GR . . . .
H11K H 0.747439 0.160030 0.540674 0.111 Uiso 1 1 calc GR . . . .
H11L H 0.853583 0.142452 0.563088 0.111 Uiso 1 1 calc GR . . . .
C118 C 0.3517(5) 0.1995(3) 0.7042(3) 0.0376(13) Uani 1 1 d . . . . .
C119 C 0.3280(5) 0.1385(3) 0.6535(4) 0.0466(15) Uani 1 1 d . . . . .
C120 C 0.2215(6) 0.1156(5) 0.6315(5) 0.073(2) Uani 1 1 d . . . . .
H120 H 0.203903 0.074831 0.596656 0.088 Uiso 1 1 calc R . . . .
C121 C 0.1424(7) 0.1495(6) 0.6582(6) 0.096(3) Uani 1 1 d . . . . .
H121 H 0.069985 0.131399 0.643947 0.115 Uiso 1 1 calc R . . . .
C122 C 0.1686(7) 0.2110(6) 0.7068(6) 0.083(3) Uani 1 1 d . . . . .
H122 H 0.113610 0.235090 0.724507 0.099 Uiso 1 1 calc R . . . .
C123 C 0.2733(5) 0.2379(4) 0.7298(4) 0.0500(16) Uani 1 1 d . . . . .
C124 C 0.4144(5) 0.1000(3) 0.6218(4) 0.0458(15) Uani 1 1 d . . . . .
H124 H 0.468688 0.109812 0.660436 0.055 Uiso 1 1 calc R . . . .
C125 C 0.3628(7) 0.0185(3) 0.6158(4) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.321521 0.000533 0.668735 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.422263 -0.004239 0.598514 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.311542 0.007295 0.576399 0.094 Uiso 1 1 calc GR . . . .
C126 C 0.4791(7) 0.1283(4) 0.5399(4) 0.066(2) Uani 1 1 d . . . . .
H12D H 0.426795 0.123600 0.502215 0.098 Uiso 1 1 calc GR . . . .
H12E H 0.531359 0.100703 0.519168 0.098 Uiso 1 1 calc GR . . . .
H12F H 0.520878 0.178850 0.545746 0.098 Uiso 1 1 calc GR . . . .
C127 C 0.2983(7) 0.3082(4) 0.7764(4) 0.066(2) Uani 1 1 d . . . . .
H127 H 0.376931 0.319787 0.786751 0.079 Uiso 1 1 calc R . . . .
C128 C 0.2235(10) 0.3094(5) 0.8577(6) 0.118(4) Uani 1 1 d . . . . .
H12G H 0.144962 0.290509 0.850816 0.176 Uiso 1 1 calc GR . . . .
H12H H 0.237841 0.358702 0.878769 0.176 Uiso 1 1 calc GR . . . .
H12I H 0.239524 0.279681 0.895668 0.176 Uiso 1 1 calc GR . . . .
C129 C 0.2918(9) 0.3694(5) 0.7262(6) 0.107(4) Uani 1 1 d . . . . .
H12J H 0.333597 0.367409 0.671630 0.160 Uiso 1 1 calc GR . . . .
H12K H 0.324259 0.415579 0.752031 0.160 Uiso 1 1 calc GR . . . .
H12L H 0.213494 0.364021 0.723101 0.160 Uiso 1 1 calc GR . . . .
C130 C 0.3848(5) 0.0749(3) 1.0328(3) 0.0446(15) Uani 1 1 d . . . . .
H13A H 0.438272 0.046595 1.029672 0.053 Uiso 1 1 calc R . . . .
H13B H 0.324615 0.049000 1.002061 0.053 Uiso 1 1 calc R . . . .
C131 C 0.3367(6) 0.0868(4) 1.1196(4) 0.0573(18) Uani 1 1 d . . . . .
H13C H 0.263971 0.096725 1.123982 0.069 Uiso 1 1 calc R . . . .
H13D H 0.327306 0.045097 1.152970 0.069 Uiso 1 1 calc R . . . .
C132 C 0.4256(7) 0.1516(4) 1.1433(4) 0.061(2) Uani 1 1 d . . . . .
H13E H 0.395524 0.176813 1.190961 0.073 Uiso 1 1 calc R . . . .
H13F H 0.490121 0.138100 1.155423 0.073 Uiso 1 1 calc R . . . .
C133 C 0.4582(6) 0.1970(3) 1.0693(3) 0.0468(15) Uani 1 1 d . . . . .
H13G H 0.410413 0.229117 1.072288 0.056 Uiso 1 1 calc R . . . .
H13H H 0.537197 0.226599 1.064391 0.056 Uiso 1 1 calc R . . . .
C134 C 0.2073(5) 0.1494(4) 0.9579(4) 0.0565(18) Uani 1 1 d . . . . .
H13I H 0.182164 0.191098 0.949395 0.068 Uiso 1 1 calc R . . . .
H13J H 0.249193 0.160522 1.003746 0.068 Uiso 1 1 calc R . . . .
C135 C 0.1118(7) 0.0858(6) 0.9743(6) 0.115(4) Uani 1 1 d . . . . .
H13K H 0.041163 0.098439 0.978366 0.138 Uiso 1 1 calc R . . . .
H13L H 0.112124 0.064635 1.025828 0.138 Uiso 1 1 calc R . . . .
C136 C 0.1215(7) 0.0336(5) 0.9056(5) 0.088(3) Uani 1 1 d . . . . .
H13M H 0.149470 -0.004676 0.921271 0.106 Uiso 1 1 calc R . . . .
H13N H 0.048359 0.011521 0.887869 0.106 Uiso 1 1 calc R . . . .
C137 C 0.2019(5) 0.0775(4) 0.8419(4) 0.0560(18) Uani 1 1 d . . . . .
H13O H 0.163474 0.098988 0.808772 0.067 Uiso 1 1 calc R . . . .
H13P H 0.243482 0.048491 0.806206 0.067 Uiso 1 1 calc R . . . .
Tb21 Tb 0.14458(4) 0.36780(2) 0.27827(4) 0.02777(14) Uani 0.851(2) 1 d D . P A
1
Tb1 Tb 0.1206(2) 0.37473(12) 0.25640(17) 0.0211(6) Uiso 0.149(2) 1 d D . P A 2
I21 I 0.18668(3) 0.50543(2) 0.37165(3) 0.05154(12) Uani 1 1 d . . . . .
I22A I 0.15080(7) 0.24897(3) 0.15421(4) 0.0518(3) Uani 0.851(2) 1 d . . P A 1
I22B I 0.0900(4) 0.25646(17) 0.13106(19) 0.0494(13) Uani 0.149(2) 1 d . . P A 2
O21A O 0.3426(4) 0.4222(3) 0.2117(3) 0.0395(13) Uani 0.851(2) 1 d D U P A 1
O22A O 0.1094(4) 0.4238(3) 0.1631(3) 0.0489(13) Uani 0.851(2) 1 d D . P A 1
O21B O 0.3202(16) 0.3979(16) 0.1934(18) 0.031(9) Uiso 0.149(2) 1 d D . P A 2
O22B O 0.142(5) 0.456(2) 0.147(2) 0.100(11) Uiso 0.149(2) 1 d D U P A 2
N21 N 0.1478(4) 0.3012(3) 0.3839(3) 0.0453(12) Uani 1 1 d . . . . .
N22 N -0.0471(4) 0.3397(2) 0.3388(3) 0.0411(12) Uani 1 1 d . . . . .
C201 C 0.0860(5) 0.3039(3) 0.4578(4) 0.0472(16) Uani 1 1 d . . . . .
C202 C -0.0093(5) 0.3268(3) 0.4715(4) 0.0458(16) Uani 1 1 d . . . . .
H202 H -0.032148 0.338536 0.526284 0.055 Uiso 1 1 calc R . . . .
C203 C -0.0769(5) 0.3356(3) 0.4190(4) 0.0474(17) Uani 1 1 d . . . . .
C204 C 0.1149(6) 0.2797(5) 0.5312(4) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.055531 0.237223 0.552547 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.122543 0.318116 0.572295 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.185673 0.267822 0.516730 0.102 Uiso 1 1 calc GR . . . .
C205 C -0.1930(5) 0.3379(4) 0.4592(4) 0.061(2) Uani 1 1 d . . . . .
H20D H -0.187159 0.382843 0.490166 0.091 Uiso 1 1 calc GR . . . .
H20E H -0.227208 0.297397 0.495527 0.091 Uiso 1 1 calc GR . . . .
H20F H -0.239492 0.334914 0.417728 0.091 Uiso 1 1 calc GR . . . .
C206 C 0.2288(6) 0.2610(4) 0.3767(4) 0.0526(17) Uani 1 1 d . . . . .
C207 C 0.1924(7) 0.1856(5) 0.3664(5) 0.072(2) Uani 1 1 d . . . . .
C208 C 0.2728(10) 0.1494(6) 0.3573(5) 0.093(3) Uani 1 1 d . . . . .
H208 H 0.250102 0.098802 0.350262 0.111 Uiso 1 1 calc R . . . .
C209 C 0.3832(10) 0.1839(8) 0.3581(5) 0.099(4) Uani 1 1 d . . . . .
H209 H 0.435860 0.157446 0.351942 0.118 Uiso 1 1 calc R . . . .
C210 C 0.4170(8) 0.2560(7) 0.3678(5) 0.089(3) Uani 1 1 d . . . . .
H210 H 0.494431 0.279410 0.366578 0.106 Uiso 1 1 calc R . . . .
C211 C 0.3419(6) 0.2978(5) 0.3797(4) 0.065(2) Uani 1 1 d . . . . .
C212 C 0.0696(8) 0.1417(4) 0.3725(6) 0.089(3) Uani 1 1 d . . . . .
H212 H 0.022841 0.175067 0.375684 0.106 Uiso 1 1 calc R . . . .
C213 C 0.0518(9) 0.0915(4) 0.2963(6) 0.099(3) Uani 1 1 d . . . . .
H21A H 0.086254 0.119451 0.247402 0.148 Uiso 1 1 calc GR . . . .
H21B H -0.028424 0.070450 0.295868 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.086484 0.053278 0.297798 0.148 Uiso 1 1 calc GR . . . .
C214 C 0.0304(9) 0.0949(6) 0.4476(6) 0.112(4) Uani 1 1 d . . . . .
H21D H 0.068889 0.057840 0.441674 0.168 Uiso 1 1 calc GR . . . .
H21E H -0.050471 0.072197 0.453405 0.168 Uiso 1 1 calc GR . . . .
H21F H 0.047755 0.124720 0.495524 0.168 Uiso 1 1 calc GR . . . .
C215 C 0.3814(6) 0.3765(5) 0.3971(5) 0.080(3) Uani 1 1 d . . . . .
H215 H 0.334505 0.399323 0.372558 0.097 Uiso 1 1 calc R . . . .
C216 C 0.5033(10) 0.4129(8) 0.3620(7) 0.162(6) Uani 1 1 d . . . . .
H21G H 0.551720 0.406764 0.398487 0.243 Uiso 1 1 calc GR . . . .
H21H H 0.514169 0.464032 0.355834 0.243 Uiso 1 1 calc GR . . . .
H21I H 0.522257 0.391146 0.309180 0.243 Uiso 1 1 calc GR . . . .
C217 C 0.3723(9) 0.3980(5) 0.4844(5) 0.107(4) Uani 1 1 d . . . . .
H21J H 0.293252 0.388429 0.508455 0.160 Uiso 1 1 calc GR . . . .
H21K H 0.410507 0.449238 0.489754 0.160 Uiso 1 1 calc GR . . . .
H21L H 0.407027 0.370504 0.512341 0.160 Uiso 1 1 calc GR . . . .
C218 C -0.1317(5) 0.3369(3) 0.2906(4) 0.0460(16) Uani 1 1 d . . . . .
C219 C -0.1612(5) 0.3980(4) 0.2795(6) 0.067(2) Uani 1 1 d . . . . .
C220 C -0.2380(7) 0.3928(4) 0.2294(6) 0.079(2) Uani 1 1 d . . . . .
H220 H -0.255615 0.434775 0.219057 0.094 Uiso 1 1 calc R . . . .
C221 C -0.2904(7) 0.3288(5) 0.1936(5) 0.075(2) Uani 1 1 d . . . . .
H221 H -0.343221 0.326484 0.159396 0.091 Uiso 1 1 calc R . . . .
C222 C -0.2634(7) 0.2682(4) 0.2092(5) 0.066(2) Uani 1 1 d . . . . .
H222 H -0.300373 0.223524 0.186404 0.080 Uiso 1 1 calc R . . . .
C223 C -0.1846(5) 0.2703(3) 0.2568(4) 0.0479(16) Uani 1 1 d . . . . .
C224 C -0.1591(6) 0.2026(3) 0.2743(4) 0.0560(18) Uani 1 1 d . . . . .
H224 H -0.079817 0.216451 0.283631 0.067 Uiso 1 1 calc R . . . .
C225 C -0.1705(6) 0.1470(4) 0.2055(5) 0.065(2) Uani 1 1 d . . . . .
H22A H -0.248872 0.129325 0.198015 0.098 Uiso 1 1 calc GR . . . .
H22B H -0.145746 0.106988 0.218730 0.098 Uiso 1 1 calc GR . . . .
H22C H -0.124226 0.169034 0.155684 0.098 Uiso 1 1 calc GR . . . .
C226 C -0.2328(9) 0.1686(4) 0.3509(5) 0.094(3) Uani 1 1 d . . . . .
H22D H -0.214546 0.200611 0.397208 0.141 Uiso 1 1 calc GR . . . .
H22E H -0.219935 0.122775 0.358534 0.141 Uiso 1 1 calc GR . . . .
H22F H -0.311424 0.160518 0.346510 0.141 Uiso 1 1 calc GR . . . .
C227 C -0.1169(7) 0.4697(4) 0.3246(7) 0.091(3) Uani 1 1 d . . . . .
H227 H -0.063654 0.463649 0.358746 0.110 Uiso 1 1 calc R . . . .
C228 C -0.0548(8) 0.5274(5) 0.2655(8) 0.114(4) Uani 1 1 d . . . . .
H22G H 0.016364 0.519412 0.240495 0.171 Uiso 1 1 calc GR . . . .
H22H H -0.040371 0.574085 0.293673 0.171 Uiso 1 1 calc GR . . . .
H22I H -0.099771 0.526660 0.223674 0.171 Uiso 1 1 calc GR . . . .
C229 C -0.2068(9) 0.4931(5) 0.3779(7) 0.112(4) Uani 1 1 d . . . . .
H22J H -0.251261 0.508454 0.344672 0.168 Uiso 1 1 calc GR . . . .
H22K H -0.173335 0.533154 0.412595 0.168 Uiso 1 1 calc GR . . . .
H22L H -0.255156 0.453172 0.411419 0.168 Uiso 1 1 calc GR . . . .
C1 C 0.4144(6) 0.4959(4) 0.2164(6) 0.062(2) Uani 0.851(2) 1 d D U P A 1
H1A H 0.445231 0.505455 0.267483 0.075 Uiso 0.851(2) 1 calc R . P A 1
H1B H 0.373870 0.530932 0.211399 0.075 Uiso 0.851(2) 1 calc R . P A 1
C2 C 0.5060(9) 0.4973(7) 0.1434(9) 0.113(4) Uani 0.851(2) 1 d D U P A 1
H2A H 0.482210 0.508055 0.094098 0.135 Uiso 0.851(2) 1 calc R . P A 1
H2B H 0.575479 0.534945 0.151447 0.135 Uiso 0.851(2) 1 calc R . P A 1
C3 C 0.5248(8) 0.4326(6) 0.1352(8) 0.093(3) Uani 0.851(2) 1 d D U P A 1
H3A H 0.576034 0.428726 0.171387 0.112 Uiso 0.851(2) 1 calc R . P A 1
H3B H 0.556598 0.423372 0.078756 0.112 Uiso 0.851(2) 1 calc R . P A 1
C4 C 0.4093(7) 0.3818(6) 0.1592(7) 0.082(3) Uani 0.851(2) 1 d D U P A 1
H4A H 0.374892 0.363235 0.110637 0.099 Uiso 0.851(2) 1 calc R . P A 1
H4B H 0.413259 0.340755 0.188330 0.099 Uiso 0.851(2) 1 calc R . P A 1
C5 C 0.0328(10) 0.3885(6) 0.1062(6) 0.075(3) Uani 0.851(2) 1 d D . P A 1
H5A H 0.026355 0.336860 0.099516 0.089 Uiso 0.851(2) 1 calc R . P A 1
H5B H -0.042584 0.394371 0.124397 0.089 Uiso 0.851(2) 1 calc R . P A 1
C6 C 0.1876(8) 0.4914(6) 0.1269(6) 0.083(3) Uani 0.851(2) 1 d D . P A 1
H6A H 0.184633 0.532452 0.164347 0.099 Uiso 0.851(2) 1 calc R . P A 1
H6B H 0.265198 0.488320 0.116346 0.099 Uiso 0.851(2) 1 calc R . P A 1
C7 C 0.1525(15) 0.5010(9) 0.0513(10) 0.194(11) Uani 0.851(2) 1 d D . P A 1
H7A H 0.217607 0.519088 0.008366 0.233 Uiso 0.851(2) 1 calc R . P A 1
H7B H 0.105778 0.534054 0.058713 0.233 Uiso 0.851(2) 1 calc R . P A 1
C8 C 0.0862(14) 0.4260(8) 0.0327(8) 0.137(6) Uani 0.851(2) 1 d D . P A 1
H8A H 0.028909 0.427323 0.000423 0.164 Uiso 0.851(2) 1 calc R . P A 1
H8B H 0.136315 0.400474 0.000360 0.164 Uiso 0.851(2) 1 calc R . P A 1
C230 C 0.376(3) 0.3473(18) 0.164(2) 0.025(4) Uiso 0.149(2) 1 d D U P A 2
H23A H 0.349205 0.321541 0.115025 0.030 Uiso 0.149(2) 1 calc R . P A 2
H23B H 0.370583 0.312477 0.205175 0.030 Uiso 0.149(2) 1 calc R . P A 2
C231 C 0.494(3) 0.3992(16) 0.144(2) 0.025(4) Uiso 0.149(2) 1 d D U P A 2
H23C H 0.525323 0.413180 0.194755 0.030 Uiso 0.149(2) 1 calc R . P A 2
H23D H 0.542658 0.374443 0.108466 0.030 Uiso 0.149(2) 1 calc R . P A 2
C232 C 0.496(2) 0.4620(17) 0.1057(19) 0.025(4) Uiso 0.149(2) 1 d D U P A 2
H23E H 0.493574 0.454266 0.047142 0.030 Uiso 0.149(2) 1 calc R . P A 2
H23F H 0.559821 0.503591 0.114824 0.030 Uiso 0.149(2) 1 calc R . P A 2
C233 C 0.385(2) 0.4675(17) 0.1540(19) 0.025(4) Uiso 0.149(2) 1 d D U P A 2
H23G H 0.400032 0.505776 0.195834 0.030 Uiso 0.149(2) 1 calc R . P A 2
H23H H 0.341212 0.480262 0.117764 0.030 Uiso 0.149(2) 1 calc R . P A 2
C234 C 0.213(4) 0.475(4) 0.067(3) 0.100(11) Uiso 0.149(2) 1 d D U P A 2
H23I H 0.283536 0.513246 0.071394 0.120 Uiso 0.149(2) 1 calc R . P A 2
H23J H 0.231703 0.432574 0.038627 0.120 Uiso 0.149(2) 1 calc R . P A 2
C235 C 0.139(5) 0.500(4) 0.026(3) 0.100(11) Uiso 0.149(2) 1 d D U P A 2
H23K H 0.155038 0.492119 -0.033597 0.120 Uiso 0.149(2) 1 calc R . P A 2
H23L H 0.147608 0.551264 0.037105 0.120 Uiso 0.149(2) 1 calc R . P A 2
C236 C 0.024(4) 0.456(4) 0.059(4) 0.100(11) Uiso 0.149(2) 1 d D U P A 2
H23M H -0.021568 0.487045 0.084037 0.120 Uiso 0.149(2) 1 calc R . P A 2
H23N H -0.012220 0.426460 0.015576 0.120 Uiso 0.149(2) 1 calc R . P A 2
C237 C 0.037(5) 0.410(3) 0.120(4) 0.100(11) Uiso 0.149(2) 1 d D U P A 2
H23O H 0.046798 0.364116 0.095378 0.120 Uiso 0.149(2) 1 calc R . P A 2
H23P H -0.027059 0.400009 0.164378 0.120 Uiso 0.149(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb11 I11 3.0166(4) . ?
Tb11 I12 3.0241(4) . ?
Tb11 O11 2.471(3) . ?
Tb11 O12 2.416(4) . ?
Tb11 N11 2.316(4) . ?
Tb11 N12 2.387(4) . ?
O11 C130 1.474(7) . ?
O11 C133 1.469(6) . ?
O12 C134 1.452(7) . ?
O12 C137 1.469(7) . ?
N11 C101 1.348(7) . ?
N11 C106 1.452(6) . ?
N12 C103 1.332(6) . ?
N12 C118 1.449(7) . ?
C101 C102 1.383(8) . ?
C101 C104 1.520(7) . ?
C102 C103 1.397(8) . ?
C103 C105 1.507(7) . ?
C106 C107 1.406(8) . ?
C106 C111 1.418(7) . ?
C107 C108 1.389(9) . ?
C107 C112 1.503(8) . ?
C108 C109 1.365(10) . ?
C109 C110 1.371(10) . ?
C110 C111 1.387(8) . ?
C111 C115 1.513(9) . ?
C112 C113 1.527(9) . ?
C112 C114 1.538(9) . ?
C115 C116 1.531(9) . ?
C115 C117 1.522(9) . ?
C118 C119 1.404(8) . ?
C118 C123 1.413(8) . ?
C119 C120 1.401(9) . ?
C119 C124 1.513(9) . ?
C120 C121 1.360(12) . ?
C121 C122 1.394(13) . ?
C122 C123 1.391(11) . ?
C123 C127 1.510(10) . ?
C124 C125 1.535(8) . ?
C124 C126 1.522(9) . ?
C127 C128 1.523(10) . ?
C127 C129 1.547(11) . ?
C130 C131 1.511(8) . ?
C131 C132 1.508(10) . ?
C132 C133 1.507(8) . ?
C134 C135 1.457(10) . ?
C135 C136 1.500(13) . ?
C136 C137 1.467(9) . ?
Tb21 I21 2.9737(5) . ?
Tb21 I22A 3.0216(6) . ?
Tb21 O21A 2.507(5) . ?
Tb21 O22A 2.464(5) . ?
Tb21 N21 2.293(5) . ?
Tb21 N22 2.381(5) . ?
Tb1 I21 3.098(2) . ?
Tb1 I22B 3.002(4) . ?
Tb1 O21B 2.488(17) . ?
Tb1 O22B 2.45(2) . ?
Tb1 N21 2.795(6) . ?
Tb1 N22 2.268(5) . ?
Tb1 C218 3.024(6) . ?
O21A C1 1.463(9) . ?
O21A C4 1.469(9) . ?
O22A C5 1.476(9) . ?
O22A C6 1.491(10) . ?
O21B C230 1.40(4) . ?
O21B C233 1.50(4) . ?
O22B C234 1.492(18) . ?
O22B C237 1.492(18) . ?
N21 C201 1.355(7) . ?
N21 C206 1.457(8) . ?
N22 C203 1.338(8) . ?
N22 C218 1.445(8) . ?
C201 C202 1.391(9) . ?
C201 C204 1.495(10) . ?
C202 C203 1.390(10) . ?
C203 C205 1.522(8) . ?
C206 C207 1.415(11) . ?
C206 C211 1.410(10) . ?
C207 C208 1.392(11) . ?
C207 C212 1.529(12) . ?
C208 C209 1.364(14) . ?
C209 C210 1.353(14) . ?
C210 C211 1.415(12) . ?
C211 C215 1.496(12) . ?
C212 C213 1.566(11) . ?
C212 C214 1.533(13) . ?
C215 C216 1.526(13) . ?
C215 C217 1.493(12) . ?
C218 C219 1.390(9) . ?
C218 C223 1.407(8) . ?
C219 C220 1.376(11) . ?
C219 C227 1.546(10) . ?
C220 C221 1.382(11) . ?
C221 C222 1.385(11) . ?
C222 C223 1.379(10) . ?
C223 C224 1.518(9) . ?
C224 C225 1.526(8) . ?
C224 C226 1.517(10) . ?
C227 C228 1.495(14) . ?
C227 C229 1.487(13) . ?
C1 C2 1.530(11) . ?
C2 C3 1.350(14) . ?
C3 C4 1.510(11) . ?
C5 C8 1.437(12) . ?
C6 C7 1.464(11) . ?
C7 C8 1.500(13) . ?
C230 C231 1.535(18) . ?
C231 C232 1.42(2) . ?
C232 C233 1.521(18) . ?
C234 C235 1.476(17) . ?
C235 C236 1.481(16) . ?
C236 C237 1.471(17) . ?

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
I11 Tb11 I12 164.508(15) . . ?
O11 Tb11 I11 84.92(8) . . ?
O11 Tb11 I12 82.92(8) . . ?
O12 Tb11 I11 84.17(10) . . ?
O12 Tb11 I12 102.29(10) . . ?
O12 Tb11 O11 76.84(13) . . ?
N11 Tb11 I11 85.03(10) . . ?
N11 Tb11 I12 92.11(10) . . ?
N11 Tb11 O11 117.55(14) . . ?
N11 Tb11 O12 161.09(14) . . ?
N11 Tb11 N12 81.17(14) . . ?
N12 Tb11 I11 106.89(9) . . ?
N12 Tb11 I12 87.64(9) . . ?
N12 Tb11 O11 159.19(13) . . ?
N12 Tb11 O12 87.18(13) . . ?
C130 O11 Tb11 124.8(3) . . ?
C133 O11 Tb11 127.4(3) . . ?
C133 O11 C130 107.4(4) . . ?
C134 O12 Tb11 126.0(4) . . ?
C134 O12 C137 105.3(5) . . ?
C137 O12 Tb11 128.0(3) . . ?
C101 N11 Tb11 117.5(3) . . ?
C101 N11 C106 115.2(4) . . ?
C106 N11 Tb11 126.6(3) . . ?
C103 N12 Tb11 119.9(3) . . ?
C103 N12 C118 118.2(4) . . ?
C118 N12 Tb11 121.4(3) . . ?
N11 C101 C102 124.9(5) . . ?
N11 C101 C104 119.3(5) . . ?
C102 C101 C104 115.8(5) . . ?
C101 C102 C103 131.7(5) . . ?
N12 C103 C102 124.1(5) . . ?
N12 C103 C105 121.6(5) . . ?
C102 C103 C105 114.4(5) . . ?
C107 C106 N11 122.0(5) . . ?
C107 C106 C111 120.6(5) . . ?
C111 C106 N11 117.4(5) . . ?
C106 C107 C112 122.9(5) . . ?
C108 C107 C106 117.8(6) . . ?
C108 C107 C112 119.3(6) . . ?
C109 C108 C107 122.2(7) . . ?
C108 C109 C110 119.7(6) . . ?
C109 C110 C111 121.8(6) . . ?
C106 C111 C115 122.1(5) . . ?
C110 C111 C106 117.9(6) . . ?
C110 C111 C115 120.0(5) . . ?
C107 C112 C113 110.4(6) . . ?
C107 C112 C114 112.2(6) . . ?
C113 C112 C114 110.2(6) . . ?
C111 C115 C116 112.3(5) . . ?
C111 C115 C117 112.6(6) . . ?
C117 C115 C116 109.8(5) . . ?
C119 C118 N12 118.5(5) . . ?
C119 C118 C123 121.7(6) . . ?
C123 C118 N12 119.8(5) . . ?
C118 C119 C124 121.8(5) . . ?
C120 C119 C118 117.3(7) . . ?
C120 C119 C124 120.9(6) . . ?
C121 C120 C119 122.4(8) . . ?
C120 C121 C122 119.4(8) . . ?
C123 C122 C121 121.5(8) . . ?
C118 C123 C127 124.0(6) . . ?
C122 C123 C118 117.6(7) . . ?
C122 C123 C127 118.3(7) . . ?
C119 C124 C125 112.5(6) . . ?
C119 C124 C126 110.9(5) . . ?
C126 C124 C125 109.8(5) . . ?
C123 C127 C128 115.8(8) . . ?
C123 C127 C129 110.9(7) . . ?
C128 C127 C129 107.3(6) . . ?
O11 C130 C131 105.6(5) . . ?
C132 C131 C130 101.5(5) . . ?
C133 C132 C131 102.8(5) . . ?
O11 C133 C132 106.1(5) . . ?
O12 C134 C135 106.6(6) . . ?
C134 C135 C136 107.3(6) . . ?
C137 C136 C135 103.9(7) . . ?
C136 C137 O12 104.5(5) . . ?
I21 Tb21 I22A 165.712(19) . . ?
O21A Tb21 I21 82.69(13) . . ?
O21A Tb21 I22A 83.87(13) . . ?
O22A Tb21 I21 91.63(12) . . ?
O22A Tb21 I22A 81.45(13) . . ?
O22A Tb21 O21A 80.80(18) . . ?
N21 Tb21 I21 94.53(12) . . ?
N21 Tb21 I22A 94.17(12) . . ?
N21 Tb21 O21A 107.82(18) . . ?
N21 Tb21 O22A 169.97(17) . . ?
N21 Tb21 N22 80.70(18) . . ?
N22 Tb21 I21 88.81(10) . . ?
N22 Tb21 I22A 103.78(10) . . ?
N22 Tb21 O21A 168.34(17) . . ?
N22 Tb21 O22A 91.53(19) . . ?
I22B Tb1 I21 171.68(10) . . ?
I22B Tb1 C218 86.30(14) . . ?
O21B Tb1 I21 89.8(7) . . ?
O21B Tb1 I22B 82.1(7) . . ?
O21B Tb1 N21 92.3(8) . . ?
O21B Tb1 C218 165.8(8) . . ?
O22B Tb1 I21 89.6(13) . . ?
O22B Tb1 I22B 86.7(13) . . ?
O22B Tb1 O21B 76.7(16) . . ?
O22B Tb1 N21 166.6(13) . . ?
O22B Tb1 C218 94.5(14) . . ?
N21 Tb1 I21 82.60(13) . . ?
N21 Tb1 I22B 99.58(13) . . ?
N21 Tb1 C218 97.73(18) . . ?
N22 Tb1 I21 87.87(13) . . ?
N22 Tb1 I22B 100.45(14) . . ?
N22 Tb1 O21B 164.9(8) . . ?
N22 Tb1 O22B 118.2(14) . . ?
N22 Tb1 N21 72.59(18) . . ?
N22 Tb1 C218 27.19(19) . . ?
C218 Tb1 I21 101.41(13) . . ?
C1 O21A Tb21 129.4(4) . . ?
C1 O21A C4 106.9(6) . . ?
C4 O21A Tb21 123.7(5) . . ?
C5 O22A Tb21 126.4(5) . . ?
C5 O22A C6 108.8(6) . . ?
C6 O22A Tb21 122.5(4) . . ?
C230 O21B Tb1 127(2) . . ?
C230 O21B C233 108(2) . . ?
C233 O21B Tb1 121.5(18) . . ?
C234 O22B Tb1 137(4) . . ?
C234 O22B C237 99(2) . . ?
C237 O22B Tb1 92(3) . . ?
C201 N21 Tb21 122.6(4) . . ?
C201 N21 Tb1 119.7(4) . . ?
C201 N21 C206 116.7(5) . . ?
C206 N21 Tb21 120.2(4) . . ?
C206 N21 Tb1 123.6(4) . . ?
C203 N22 Tb21 120.7(4) . . ?
C203 N22 Tb1 133.1(4) . . ?
C203 N22 C218 118.4(5) . . ?
C218 N22 Tb21 120.3(4) . . ?
C218 N22 Tb1 107.0(4) . . ?
N21 C201 C202 123.6(6) . . ?
N21 C201 C204 121.3(6) . . ?
C202 C201 C204 115.1(5) . . ?
C203 C202 C201 131.3(5) . . ?
N22 C203 C202 124.5(5) . . ?
N22 C203 C205 120.6(7) . . ?
C202 C203 C205 114.9(6) . . ?
C207 C206 N21 119.2(6) . . ?
C211 C206 N21 119.4(7) . . ?
C211 C206 C207 121.3(7) . . ?
C206 C207 C212 123.9(6) . . ?
C208 C207 C206 117.5(9) . . ?
C208 C207 C212 118.4(9) . . ?
C209 C208 C207 122.4(10) . . ?
C210 C209 C208 119.6(9) . . ?
C209 C210 C211 122.7(10) . . ?
C206 C211 C210 116.5(9) . . ?
C206 C211 C215 122.6(7) . . ?
C210 C211 C215 120.9(8) . . ?
C207 C212 C213 110.2(8) . . ?
C207 C212 C214 111.6(8) . . ?
C214 C212 C213 108.2(7) . . ?
C211 C215 C216 114.8(9) . . ?
C217 C215 C211 115.6(7) . . ?
C217 C215 C216 104.2(8) . . ?
N22 C218 Tb1 45.8(3) . . ?
C219 C218 Tb1 107.8(4) . . ?
C219 C218 N22 120.8(5) . . ?
C219 C218 C223 121.2(7) . . ?
C223 C218 Tb1 113.2(4) . . ?
C223 C218 N22 117.9(6) . . ?
C218 C219 C227 122.8(7) . . ?
C220 C219 C218 118.1(7) . . ?
C220 C219 C227 119.0(7) . . ?
C219 C220 C221 122.6(8) . . ?
C220 C221 C222 117.9(8) . . ?
C223 C222 C221 122.3(7) . . ?
C218 C223 C224 121.3(6) . . ?
C222 C223 C218 117.8(6) . . ?
C222 C223 C224 120.9(6) . . ?
C223 C224 C225 113.9(6) . . ?
C226 C224 C223 110.7(6) . . ?
C226 C224 C225 109.2(6) . . ?
C228 C227 C219 110.2(9) . . ?
C229 C227 C219 113.1(7) . . ?
C229 C227 C228 108.6(7) . . ?
O21A C1 C2 101.3(7) . . ?
C3 C2 C1 108.7(9) . . ?
C2 C3 C4 102.7(9) . . ?
O21A C4 C3 107.3(7) . . ?
C8 C5 O22A 102.6(9) . . ?
C7 C6 O22A 107.4(9) . . ?
C6 C7 C8 101.5(11) . . ?
C5 C8 C7 110.2(12) . . ?
O21B C230 C231 98(3) . . ?
C232 C231 C230 112(3) . . ?
C231 C232 C233 95(2) . . ?
O21B C233 C232 111(2) . . ?
C235 C234 O22B 100(2) . . ?
C234 C235 C236 105.0(19) . . ?
C237 C236 C235 106.2(19) . . ?
C236 C237 O22B 101(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa46
_database_code_depnum_ccdc_archive 'CCDC 2018815'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H59 N2 O S2 Tb'
_chemical_formula_sum            'C45 H59 N2 O S2 Tb'
_chemical_formula_weight         866.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1634(4)
_cell_length_b                   11.3600(5)
_cell_length_c                   18.3231(9)
_cell_angle_alpha                88.633(2)
_cell_angle_beta                 81.303(2)
_cell_angle_gamma                65.0100(10)
_cell_volume                     2079.83(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0464 before and 0.0339 after correction. The Ratio of minimum to maximum transmission is 0.8853. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16619
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7736
_reflns_number_total             8512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+0.2403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43B-C42 \\sim C43A-C42 \\sim C44A-C45 \\sim C44B-C45
 with sigma of 0.02
 C43B-C44B \\sim C44A-C43A
 with sigma of 0.02
3. Others
 Sof(H42C)=Sof(H42D)=Sof(H45C)=Sof(H45D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=
 Sof(C44B)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(H45A)=Sof(H45B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(C44A)=Sof(H44A)=Sof(H44B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42(H42C,H42D), C45(H45A,H45B), C45(H45C,H45D), C43A(H43A,
 H43B), C44A(H44A,H44B), C43B(H43C,H43D), C44B(H44C,H44D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_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
Tb1 Tb 0.52846(2) 0.71483(2) 0.27927(2) 0.01511(4) Uani 1 1 d . . . . .
S1 S 0.52500(6) 0.48687(6) 0.31311(4) 0.02286(14) Uani 1 1 d . . . . .
S2 S 0.71225(6) 0.79922(6) 0.29837(4) 0.02388(15) Uani 1 1 d . . . . .
O1 O 0.44360(16) 0.77338(15) 0.40982(9) 0.0199(4) Uani 1 1 d . . . . .
N1 N 0.35031(18) 0.87267(18) 0.23033(11) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.60744(18) 0.66772(18) 0.14831(10) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.3133(2) 0.8693(2) 0.16434(14) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.3929(2) 0.7811(2) 0.10633(13) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.347316 0.779321 0.066881 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5297(2) 0.6939(2) 0.09596(13) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.1775(2) 0.9661(3) 0.14943(15) 0.0303(6) Uani 1 1 d . . . . .
H4A H 0.112096 0.929690 0.162747 0.045 Uiso 1 1 calc GR . . . .
H4B H 0.182520 0.984829 0.096854 0.045 Uiso 1 1 calc GR . . . .
H4C H 0.149829 1.046635 0.179029 0.045 Uiso 1 1 calc GR . . . .
C5 C 0.5847(3) 0.6308(3) 0.01928(14) 0.0275(6) Uani 1 1 d . . . . .
H5A H 0.682060 0.600621 0.010343 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.545000 0.694138 -0.017283 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.562629 0.556624 0.015034 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.2738(2) 0.9833(2) 0.28118(13) 0.0176(5) Uani 1 1 d . . . . .
C7 C 0.3205(2) 1.0811(2) 0.28289(14) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.2532(3) 1.1842(2) 0.33461(16) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.284269 1.249948 0.336542 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1430(3) 1.1933(3) 0.38289(17) 0.0346(7) Uani 1 1 d . . . . .
H9 H 0.098852 1.264196 0.418132 0.042 Uiso 1 1 calc R . . . .
C10 C 0.0963(2) 1.0988(3) 0.38017(15) 0.0286(6) Uani 1 1 d . . . . .
H10 H 0.018593 1.106983 0.413149 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1598(2) 0.9924(2) 0.33056(14) 0.0207(5) Uani 1 1 d . . . . .
C12 C 0.4378(3) 1.0791(3) 0.22769(15) 0.0290(6) Uani 1 1 d . . . . .
H12 H 0.497028 0.986148 0.212181 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3900(4) 1.1501(4) 0.1584(2) 0.0628(11) Uani 1 1 d . . . . .
H13A H 0.344829 1.107270 0.134875 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.466997 1.148034 0.123818 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.327456 1.240621 0.172192 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.5223(3) 1.1348(3) 0.26011(18) 0.0402(8) Uani 1 1 d . . . . .
H14A H 0.468995 1.227828 0.272316 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.601186 1.122510 0.223822 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.550921 1.089847 0.304978 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.1015(2) 0.8929(2) 0.33153(14) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.157901 0.822580 0.293042 0.028 Uiso 1 1 calc R . . . .
C16 C -0.0436(3) 0.9560(3) 0.31442(17) 0.0346(7) Uani 1 1 d . . . . .
H16A H -0.101830 1.018668 0.354599 0.052 Uiso 1 1 calc GR . . . .
H16B H -0.075119 0.888418 0.309871 0.052 Uiso 1 1 calc GR . . . .
H16C H -0.045739 1.000894 0.267956 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.1001(3) 0.8321(3) 0.40699(16) 0.0337(7) Uani 1 1 d . . . . .
H17A H 0.191916 0.786751 0.417360 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.060283 0.770024 0.406508 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.047163 0.900504 0.445374 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.7522(2) 0.5973(2) 0.12578(13) 0.0186(5) Uani 1 1 d . . . . .
C19 C 0.8179(2) 0.4610(2) 0.12506(13) 0.0204(5) Uani 1 1 d . . . . .
C20 C 0.9581(2) 0.4025(3) 0.10801(14) 0.0257(6) Uani 1 1 d . . . . .
H20 H 1.004137 0.310558 0.108504 0.031 Uiso 1 1 calc R . . . .
C21 C 1.0303(3) 0.4739(3) 0.09071(15) 0.0300(6) Uani 1 1 d . . . . .
H21 H 1.125105 0.431888 0.079814 0.036 Uiso 1 1 calc R . . . .
C22 C 0.9639(3) 0.6080(3) 0.08921(14) 0.0269(6) Uani 1 1 d . . . . .
H22 H 1.014262 0.656935 0.075709 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8253(2) 0.6728(2) 0.10698(13) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.7483(3) 0.3714(2) 0.13850(15) 0.0263(6) Uani 1 1 d . . . . .
H24 H 0.651190 0.425625 0.156342 0.032 Uiso 1 1 calc R . . . .
C25 C 0.8047(3) 0.2725(3) 0.19699(17) 0.0340(7) Uani 1 1 d . . . . .
H25A H 0.895631 0.209691 0.177205 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.747692 0.226571 0.209842 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.806609 0.317928 0.241270 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.7610(3) 0.2961(3) 0.06675(17) 0.0413(8) Uani 1 1 d . . . . .
H26A H 0.727570 0.357718 0.028308 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.708387 0.245230 0.075910 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.855170 0.237593 0.050415 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.7573(3) 0.8208(3) 0.10423(14) 0.0268(6) Uani 1 1 d . . . . .
H27 H 0.674564 0.852848 0.142032 0.032 Uiso 1 1 calc R . . . .
C28 C 0.8441(3) 0.8869(3) 0.12258(17) 0.0404(8) Uani 1 1 d . . . . .
H28A H 0.879413 0.853302 0.168296 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.789854 0.981010 0.129130 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.918534 0.868888 0.082079 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.7145(3) 0.8640(3) 0.02878(16) 0.0393(7) Uani 1 1 d . . . . .
H29A H 0.793058 0.829221 -0.009900 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.673320 0.959138 0.028644 0.059 Uiso 1 1 calc GR . . . .
H29C H 0.649670 0.831184 0.019364 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.3668(2) 0.5215(2) 0.28700(14) 0.0194(5) Uani 1 1 d . . . . .
C31 C 0.2662(3) 0.5130(3) 0.33846(15) 0.0267(6) Uani 1 1 d . . . . .
H31 H 0.282776 0.489290 0.387264 0.032 Uiso 1 1 calc R . . . .
C32 C 0.1420(3) 0.5384(3) 0.31986(16) 0.0308(6) Uani 1 1 d . . . . .
H32 H 0.074824 0.530944 0.355698 0.037 Uiso 1 1 calc R . . . .
C33 C 0.1154(3) 0.5745(3) 0.24960(17) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.030034 0.592909 0.236946 0.041 Uiso 1 1 calc R . . . .
C34 C 0.2150(3) 0.5835(3) 0.19760(16) 0.0351(7) Uani 1 1 d . . . . .
H34 H 0.197405 0.608949 0.149150 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3401(3) 0.5556(3) 0.21599(15) 0.0280(6) Uani 1 1 d . . . . .
H35 H 0.408186 0.559934 0.179558 0.034 Uiso 1 1 calc R . . . .
C36 C 0.7664(2) 0.6689(2) 0.35773(13) 0.0196(5) Uani 1 1 d . . . . .
C37 C 0.7800(2) 0.6884(3) 0.43067(14) 0.0237(6) Uani 1 1 d . . . . .
H37 H 0.764202 0.772651 0.448032 0.028 Uiso 1 1 calc R . . . .
C38 C 0.8160(2) 0.5866(3) 0.47745(14) 0.0281(6) Uani 1 1 d . . . . .
H38 H 0.826563 0.601056 0.526459 0.034 Uiso 1 1 calc R . . . .
C39 C 0.8371(2) 0.4635(3) 0.45401(15) 0.0287(6) Uani 1 1 d . . . . .
H39 H 0.858815 0.394768 0.487277 0.034 Uiso 1 1 calc R . . . .
C40 C 0.8265(2) 0.4411(3) 0.38224(15) 0.0271(6) Uani 1 1 d . . . . .
H40 H 0.841218 0.356774 0.365785 0.033 Uiso 1 1 calc R . . . .
C41 C 0.7940(2) 0.5430(2) 0.33363(14) 0.0227(6) Uani 1 1 d . . . . .
H41 H 0.790752 0.526283 0.283585 0.027 Uiso 1 1 calc R . . . .
C42 C 0.4206(3) 0.8981(2) 0.44397(14) 0.0255(6) Uani 1 1 d D . . . .
H42A H 0.333933 0.967110 0.434796 0.031 Uiso 0.798(10) 1 calc R . P A 1
H42B H 0.492837 0.924033 0.423717 0.031 Uiso 0.798(10) 1 calc R . P A 1
H42C H 0.365336 0.971133 0.415707 0.031 Uiso 0.202(10) 1 calc R . P A 2
H42D H 0.506691 0.903062 0.445187 0.031 Uiso 0.202(10) 1 calc R . P A 2
C45 C 0.4435(3) 0.6840(2) 0.46958(14) 0.0271(6) Uani 1 1 d D . . . .
H45A H 0.536045 0.625313 0.476320 0.032 Uiso 0.798(10) 1 calc R . P A 1
H45B H 0.396956 0.630743 0.458463 0.032 Uiso 0.798(10) 1 calc R . P A 1
H45C H 0.529060 0.604884 0.463950 0.032 Uiso 0.202(10) 1 calc R . P A 2
H45D H 0.368954 0.658191 0.470376 0.032 Uiso 0.202(10) 1 calc R . P A 2
C43A C 0.4195(5) 0.8765(4) 0.52598(19) 0.0324(12) Uani 0.798(10) 1 d D . P A 1
H43A H 0.510346 0.847136 0.539031 0.039 Uiso 0.798(10) 1 calc R . P A 1
H43B H 0.358217 0.956724 0.555729 0.039 Uiso 0.798(10) 1 calc R . P A 1
C44A C 0.3699(5) 0.7711(4) 0.5375(2) 0.0301(11) Uani 0.798(10) 1 d D . P A 1
H44A H 0.394492 0.724892 0.583263 0.036 Uiso 0.798(10) 1 calc R . P A 1
H44B H 0.271785 0.806844 0.539382 0.036 Uiso 0.798(10) 1 calc R . P A 1
C43B C 0.3489(16) 0.9045(12) 0.5210(6) 0.021(4) Uiso 0.202(10) 1 d D . P A 2
H43C H 0.252753 0.927295 0.521808 0.025 Uiso 0.202(10) 1 calc R . P A 2
H43D H 0.358945 0.966409 0.553997 0.025 Uiso 0.202(10) 1 calc R . P A 2
C44B C 0.4249(18) 0.7655(13) 0.5403(8) 0.027(5) Uiso 0.202(10) 1 d D . P A 2
H44C H 0.373371 0.742118 0.582343 0.032 Uiso 0.202(10) 1 calc R . P A 2
H44D H 0.512561 0.751441 0.553438 0.032 Uiso 0.202(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 S1 2.6632(6) . ?
Tb1 S2 2.6732(6) . ?
Tb1 O1 2.4331(17) . ?
Tb1 N1 2.3289(18) . ?
Tb1 N2 2.4177(19) . ?
S1 C30 1.778(2) . ?
S2 C36 1.763(2) . ?
O1 C42 1.467(3) . ?
O1 C45 1.476(3) . ?
N1 C1 1.342(3) . ?
N1 C6 1.444(3) . ?
N2 C3 1.335(3) . ?
N2 C18 1.464(3) . ?
C1 C2 1.391(3) . ?
C1 C4 1.512(3) . ?
C2 C3 1.411(3) . ?
C3 C5 1.510(3) . ?
C6 C7 1.416(3) . ?
C6 C11 1.412(3) . ?
C7 C8 1.389(4) . ?
C7 C12 1.521(4) . ?
C8 C9 1.369(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.387(4) . ?
C11 C15 1.523(3) . ?
C12 C13 1.530(4) . ?
C12 C14 1.528(4) . ?
C15 C16 1.548(3) . ?
C15 C17 1.532(3) . ?
C18 C19 1.405(3) . ?
C18 C23 1.418(3) . ?
C19 C20 1.404(3) . ?
C19 C24 1.516(3) . ?
C20 C21 1.367(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.392(3) . ?
C23 C27 1.527(3) . ?
C24 C25 1.535(4) . ?
C24 C26 1.541(4) . ?
C27 C28 1.531(4) . ?
C27 C29 1.533(4) . ?
C30 C31 1.388(3) . ?
C30 C35 1.389(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.379(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.389(4) . ?
C36 C37 1.401(3) . ?
C36 C41 1.397(3) . ?
C37 C38 1.378(3) . ?
C38 C39 1.384(4) . ?
C39 C40 1.377(4) . ?
C40 C41 1.399(3) . ?
C42 C43A 1.516(4) . ?
C42 C43B 1.500(11) . ?
C45 C44A 1.506(4) . ?
C45 C44B 1.546(12) . ?
C43A C44A 1.515(5) . ?
C43B C44B 1.507(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
S1 Tb1 S2 128.401(19) . . ?
O1 Tb1 S1 84.85(4) . . ?
O1 Tb1 S2 85.80(4) . . ?
N1 Tb1 S1 119.73(5) . . ?
N1 Tb1 S2 111.83(5) . . ?
N1 Tb1 O1 98.60(6) . . ?
N1 Tb1 N2 79.07(7) . . ?
N2 Tb1 S1 97.63(5) . . ?
N2 Tb1 S2 93.62(4) . . ?
N2 Tb1 O1 177.21(6) . . ?
C30 S1 Tb1 96.69(7) . . ?
C36 S2 Tb1 84.44(7) . . ?
C42 O1 Tb1 123.15(13) . . ?
C42 O1 C45 107.89(18) . . ?
C45 O1 Tb1 126.84(14) . . ?
C1 N1 Tb1 128.01(16) . . ?
C1 N1 C6 119.94(19) . . ?
C6 N1 Tb1 112.04(13) . . ?
C3 N2 Tb1 125.33(16) . . ?
C3 N2 C18 117.9(2) . . ?
C18 N2 Tb1 116.68(13) . . ?
N1 C1 C2 124.3(2) . . ?
N1 C1 C4 119.8(2) . . ?
C2 C1 C4 115.9(2) . . ?
C1 C2 C3 131.1(2) . . ?
N2 C3 C2 124.2(2) . . ?
N2 C3 C5 121.2(2) . . ?
C2 C3 C5 114.7(2) . . ?
C7 C6 N1 117.7(2) . . ?
C11 C6 N1 122.0(2) . . ?
C11 C6 C7 120.2(2) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C12 119.5(2) . . ?
C9 C8 C7 121.4(2) . . ?
C8 C9 C10 119.8(3) . . ?
C9 C10 C11 121.7(2) . . ?
C6 C11 C15 123.6(2) . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C15 118.2(2) . . ?
C7 C12 C13 110.9(2) . . ?
C7 C12 C14 113.3(2) . . ?
C14 C12 C13 110.1(2) . . ?
C11 C15 C16 111.2(2) . . ?
C11 C15 C17 111.1(2) . . ?
C17 C15 C16 108.3(2) . . ?
C19 C18 N2 122.0(2) . . ?
C19 C18 C23 120.8(2) . . ?
C23 C18 N2 117.1(2) . . ?
C18 C19 C24 124.8(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 117.2(2) . . ?
C21 C20 C19 122.0(2) . . ?
C20 C21 C22 119.4(2) . . ?
C21 C22 C23 121.7(2) . . ?
C18 C23 C27 122.5(2) . . ?
C22 C23 C18 118.0(2) . . ?
C22 C23 C27 119.5(2) . . ?
C19 C24 C25 112.3(2) . . ?
C19 C24 C26 111.1(2) . . ?
C25 C24 C26 108.3(2) . . ?
C23 C27 C28 113.3(2) . . ?
C23 C27 C29 111.7(2) . . ?
C28 C27 C29 108.8(2) . . ?
C31 C30 S1 119.59(19) . . ?
C31 C30 C35 118.2(2) . . ?
C35 C30 S1 122.20(18) . . ?
C32 C31 C30 121.1(2) . . ?
C33 C32 C31 120.3(2) . . ?
C32 C33 C34 119.2(2) . . ?
C33 C34 C35 120.4(3) . . ?
C30 C35 C34 120.8(2) . . ?
C37 C36 S2 121.3(2) . . ?
C41 C36 S2 120.64(19) . . ?
C41 C36 C37 118.0(2) . . ?
C38 C37 C36 120.6(2) . . ?
C37 C38 C39 120.9(2) . . ?
C40 C39 C38 119.7(2) . . ?
C39 C40 C41 119.8(3) . . ?
C36 C41 C40 120.9(2) . . ?
O1 C42 C43A 105.7(2) . . ?
O1 C42 C43B 106.4(5) . . ?
O1 C45 C44A 104.9(2) . . ?
O1 C45 C44B 103.3(6) . . ?
C44A C43A C42 102.9(3) . . ?
C45 C44A C43A 101.2(3) . . ?
C42 C43B C44B 98.9(10) . . ?
C43B C44B C45 104.8(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_moa44
_database_code_depnum_ccdc_archive 'CCDC 2018817'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H49 Dy N4 S2, 0.34(C4 H8 O)'
_chemical_formula_sum            'C40.38 H51.76 Dy N4 O0.34 S2'
_chemical_formula_weight         825.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8956(5)
_cell_length_b                   19.6998(7)
_cell_length_c                   15.2240(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.257(2)
_cell_angle_gamma                90
_cell_volume                     3861.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0565 before and 0.0419 after correction. The Ratio of minimum to maximum transmission is 0.8817. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1691
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_min         1.692
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6282
_reflns_number_total             7362
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+3.4001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0491
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S \\sim C2S-C3S \\sim C3S-C4S
 with sigma of 0.02
 C2S-C4S \\sim C1S-C3S
 with sigma of 0.04
 O1S-C1S \\sim O1S-C4S
 with sigma of 0.02
 O1S-C2S \\sim O1S-C3S
 with sigma of 0.04
3. Others
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.57012(2) 0.61967(2) 0.24561(2) 0.01661(4) Uani 1 1 d . . . . .
S1 S 0.49637(6) 0.65495(4) 0.40433(4) 0.02816(16) Uani 1 1 d . . . . .
S2 S 0.68725(5) 0.51767(3) 0.17393(5) 0.02396(15) Uani 1 1 d . . . . .
N1 N 0.52725(15) 0.67015(10) 0.11233(13) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.41858(15) 0.56056(10) 0.20798(13) 0.0170(5) Uani 1 1 d . . . . .
N3 N 0.61723(16) 0.73115(10) 0.30998(14) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.74509(17) 0.59683(12) 0.30728(14) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.48347(19) 0.63607(13) 0.04384(16) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.4330(2) 0.57342(13) 0.05095(17) 0.0217(6) Uani 1 1 d . . . . .
H2 H 0.420908 0.549604 -0.002921 0.026 Uiso 1 1 calc R . . . .
C3 C 0.39774(19) 0.54053(12) 0.12503(17) 0.0198(6) Uani 1 1 d . . . . .
C4 C 0.4848(2) 0.66562(14) -0.04784(17) 0.0263(6) Uani 1 1 d . . . . .
H4A H 0.446950 0.708784 -0.050019 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.451459 0.633836 -0.090173 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.556774 0.673365 -0.062713 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.3295(2) 0.47864(14) 0.10784(19) 0.0304(7) Uani 1 1 d . . . . .
H5A H 0.362776 0.438803 0.135794 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.319907 0.470998 0.044288 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.261800 0.486164 0.132322 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.5688(2) 0.73722(13) 0.09733(16) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.5102(2) 0.79358(13) 0.12215(16) 0.0211(6) Uani 1 1 d . . . . .
C8 C 0.5499(2) 0.85822(14) 0.10764(17) 0.0271(6) Uani 1 1 d . . . . .
H8 H 0.510483 0.896995 0.122104 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6455(2) 0.86683(14) 0.07262(18) 0.0295(7) Uani 1 1 d . . . . .
H9 H 0.670653 0.911234 0.062023 0.035 Uiso 1 1 calc R . . . .
C10 C 0.7041(2) 0.81131(14) 0.05313(17) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.770362 0.817907 0.030311 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6686(2) 0.74538(13) 0.06603(16) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.4073(2) 0.78545(14) 0.16526(17) 0.0246(6) Uani 1 1 d . . . . .
H12 H 0.409848 0.740885 0.196757 0.030 Uiso 1 1 calc R . . . .
C13 C 0.3877(3) 0.84009(15) 0.23375(19) 0.0364(7) Uani 1 1 d . . . . .
H13A H 0.447940 0.843091 0.275848 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.325880 0.828229 0.264997 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.376886 0.883954 0.204287 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.3164(2) 0.78208(17) 0.0967(2) 0.0399(8) Uani 1 1 d . . . . .
H14A H 0.312019 0.824796 0.063689 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.251748 0.774836 0.126154 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.327222 0.744426 0.056115 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.7405(2) 0.68564(14) 0.05106(18) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.700297 0.642816 0.058641 0.032 Uiso 1 1 calc R . . . .
C16 C 0.8317(2) 0.68646(16) 0.1205(2) 0.0391(8) Uani 1 1 d . . . . .
H16A H 0.873116 0.727580 0.113341 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.875250 0.646357 0.113031 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.804798 0.685979 0.179437 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.7829(2) 0.68480(15) -0.04062(19) 0.0338(7) Uani 1 1 d . . . . .
H17A H 0.724940 0.686304 -0.085137 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.823083 0.643191 -0.048025 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.827726 0.724370 -0.047512 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.35860(19) 0.53445(12) 0.27743(16) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.39278(19) 0.47805(12) 0.32792(17) 0.0207(6) Uani 1 1 d . . . . .
C20 C 0.3376(2) 0.45970(13) 0.39979(18) 0.0257(6) Uani 1 1 d . . . . .
H20 H 0.360319 0.421961 0.434645 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2505(2) 0.49496(14) 0.42180(19) 0.0298(7) Uani 1 1 d . . . . .
H21 H 0.213762 0.481633 0.471329 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2170(2) 0.54995(14) 0.37120(18) 0.0271(6) Uani 1 1 d . . . . .
H22 H 0.157015 0.574222 0.386707 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2689(2) 0.57047(13) 0.29827(18) 0.0220(6) Uani 1 1 d . . . . .
C24 C 0.4896(2) 0.43849(13) 0.30755(19) 0.0262(6) Uani 1 1 d . . . . .
H24 H 0.512243 0.454385 0.249274 0.031 Uiso 1 1 calc R . . . .
C25 C 0.5781(2) 0.45305(16) 0.3766(2) 0.0360(7) Uani 1 1 d . . . . .
H25A H 0.588668 0.502189 0.381608 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.642054 0.431541 0.358597 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.560091 0.434726 0.433573 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.4691(3) 0.36188(14) 0.3007(2) 0.0401(8) Uani 1 1 d . . . . .
H26A H 0.452937 0.344184 0.358504 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.531031 0.338999 0.280756 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.410301 0.353531 0.258454 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.2290(2) 0.63104(14) 0.24443(19) 0.0288(7) Uani 1 1 d . . . . .
H27 H 0.285915 0.645669 0.206683 0.035 Uiso 1 1 calc R . . . .
C28 C 0.2028(3) 0.69052(17) 0.3007(2) 0.0635(12) Uani 1 1 d . . . . .
H28A H 0.144294 0.678705 0.336083 0.095 Uiso 1 1 calc GR . . . .
H28B H 0.183909 0.729440 0.263039 0.095 Uiso 1 1 calc GR . . . .
H28C H 0.263235 0.702245 0.339735 0.095 Uiso 1 1 calc GR . . . .
C29 C 0.1361(3) 0.61267(17) 0.1837(2) 0.0529(10) Uani 1 1 d . . . . .
H29A H 0.155855 0.577093 0.142903 0.079 Uiso 1 1 calc GR . . . .
H29B H 0.112659 0.652907 0.150386 0.079 Uiso 1 1 calc GR . . . .
H29C H 0.079810 0.596127 0.218663 0.079 Uiso 1 1 calc GR . . . .
C30 C 0.5757(2) 0.72517(13) 0.38915(17) 0.0223(6) Uani 1 1 d . . . . .
C31 C 0.5980(2) 0.77392(15) 0.45493(19) 0.0332(7) Uani 1 1 d . . . . .
H31 H 0.568805 0.770024 0.510620 0.040 Uiso 1 1 calc R . . . .
C32 C 0.6623(3) 0.82713(16) 0.4379(2) 0.0410(8) Uani 1 1 d . . . . .
H32 H 0.678818 0.859807 0.482374 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7032(2) 0.83354(14) 0.3564(2) 0.0328(7) Uani 1 1 d . . . . .
H33 H 0.746871 0.870659 0.343558 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6788(2) 0.78459(13) 0.29463(18) 0.0272(6) Uani 1 1 d . . . . .
H34 H 0.706541 0.788559 0.238377 0.033 Uiso 1 1 calc R . . . .
C35 C 0.7743(2) 0.54343(13) 0.25946(18) 0.0247(6) Uani 1 1 d . . . . .
C36 C 0.8706(2) 0.51248(15) 0.2791(2) 0.0359(8) Uani 1 1 d . . . . .
H36 H 0.891029 0.473956 0.246736 0.043 Uiso 1 1 calc R . . . .
C37 C 0.9349(2) 0.53840(16) 0.3454(2) 0.0439(9) Uani 1 1 d . . . . .
H37 H 1.000437 0.517686 0.358911 0.053 Uiso 1 1 calc R . . . .
C38 C 0.9060(2) 0.59397(17) 0.3925(2) 0.0399(8) Uani 1 1 d . . . . .
H38 H 0.951028 0.612791 0.437694 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8095(2) 0.62152(16) 0.37212(19) 0.0351(7) Uani 1 1 d . . . . .
H39 H 0.787623 0.659345 0.405062 0.042 Uiso 1 1 calc R . . . .
O1S O 0.9052(8) 0.5256(5) -0.0284(6) 0.084(3) Uiso 0.345(3) 1 d D . P A -1
C1S C 0.9357(9) 0.5034(6) 0.0578(8) 0.050(4) Uiso 0.345(3) 1 d D . P A -1
H1SA H 0.878876 0.478273 0.084475 0.060 Uiso 0.345(3) 1 calc R . P A -1
H1SB H 0.956567 0.542190 0.096214 0.060 Uiso 0.345(3) 1 calc R . P A -1
C2S C 1.0278(7) 0.4570(5) 0.0433(6) 0.032(2) Uiso 0.345(3) 1 d D . P A -1
H2SA H 1.004736 0.411500 0.022625 0.038 Uiso 0.345(3) 1 calc R . P A -1
H2SB H 1.073240 0.452108 0.097596 0.038 Uiso 0.345(3) 1 calc R . P A -1
C3S C 1.0826(8) 0.4957(5) -0.0282(8) 0.037(3) Uiso 0.345(3) 1 d D . P A -1
H3SA H 1.115418 0.464026 -0.068777 0.045 Uiso 0.345(3) 1 calc R . P A -1
H3SB H 1.136172 0.526751 -0.001997 0.045 Uiso 0.345(3) 1 calc R . P A -1
C4S C 0.9937(9) 0.5353(7) -0.0757(9) 0.066(4) Uiso 0.345(3) 1 d D . P A -1
H4SA H 1.011236 0.584226 -0.078023 0.079 Uiso 0.345(3) 1 calc R . P A -1
H4SB H 0.981537 0.518493 -0.136723 0.079 Uiso 0.345(3) 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 S1 2.7363(7) . y
Dy1 S2 2.7743(7) . y
Dy1 N1 2.299(2) . y
Dy1 N2 2.318(2) . y
Dy1 N3 2.467(2) . y
Dy1 N4 2.436(2) . y
S1 C30 1.744(3) . ?
S2 C35 1.746(3) . ?
N1 C1 1.338(3) . ?
N1 C6 1.448(3) . ?
N2 C3 1.336(3) . ?
N2 C18 1.440(3) . ?
N3 C30 1.352(3) . ?
N3 C34 1.347(3) . ?
N4 C35 1.345(4) . ?
N4 C39 1.344(3) . ?
C1 C2 1.402(4) . ?
C1 C4 1.513(3) . ?
C2 C3 1.399(4) . ?
C3 C5 1.517(4) . ?
C6 C7 1.407(4) . ?
C6 C11 1.407(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.522(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.371(4) . ?
C10 C11 1.395(4) . ?
C11 C15 1.523(4) . ?
C12 C13 1.529(4) . ?
C12 C14 1.526(4) . ?
C15 C16 1.536(4) . ?
C15 C17 1.528(4) . ?
C18 C19 1.408(3) . ?
C18 C23 1.408(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.518(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.389(4) . ?
C23 C27 1.520(4) . ?
C24 C25 1.534(4) . ?
C24 C26 1.535(4) . ?
C27 C28 1.501(4) . ?
C27 C29 1.514(4) . ?
C30 C31 1.405(4) . ?
C31 C32 1.370(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.371(4) . ?
C35 C36 1.400(4) . ?
C36 C37 1.368(4) . ?
C37 C38 1.372(5) . ?
C38 C39 1.377(4) . ?
O1S C1S 1.418(12) . ?
O1S C4S 1.398(13) . ?
C1S C2S 1.525(11) . ?
C2S C3S 1.534(11) . ?
C3S C4S 1.534(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
S1 Dy1 S2 139.08(2) . . y
N1 Dy1 S1 126.25(5) . . y
N1 Dy1 S2 94.31(5) . . y
N1 Dy1 N2 80.92(7) . . y
N1 Dy1 N3 90.40(7) . . y
N1 Dy1 N4 126.24(7) . . y
N2 Dy1 S1 90.88(5) . . y
N2 Dy1 S2 90.53(5) . . y
N2 Dy1 N3 136.92(7) . . y
N2 Dy1 N4 138.73(7) . . y
N3 Dy1 S1 60.86(5) . . y
N3 Dy1 S2 132.35(5) . . y
N4 Dy1 S1 93.86(6) . . y
N4 Dy1 S2 60.31(6) . . y
N4 Dy1 N3 79.02(7) . . y
C30 S1 Dy1 81.29(9) . . ?
C35 S2 Dy1 80.65(10) . . ?
C1 N1 Dy1 122.71(16) . . ?
C1 N1 C6 118.6(2) . . ?
C6 N1 Dy1 117.47(14) . . ?
C3 N2 Dy1 120.23(17) . . ?
C3 N2 C18 120.1(2) . . ?
C18 N2 Dy1 118.58(14) . . ?
C30 N3 Dy1 100.11(16) . . ?
C34 N3 Dy1 139.57(19) . . ?
C34 N3 C30 119.4(2) . . ?
C35 N4 Dy1 102.57(16) . . ?
C39 N4 Dy1 137.4(2) . . ?
C39 N4 C35 120.0(2) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 C4 120.0(2) . . ?
C2 C1 C4 116.1(2) . . ?
C3 C2 C1 130.0(2) . . ?
N2 C3 C2 124.6(2) . . ?
N2 C3 C5 118.9(2) . . ?
C2 C3 C5 116.4(2) . . ?
C7 C6 N1 117.9(2) . . ?
C7 C6 C11 121.1(2) . . ?
C11 C6 N1 120.7(2) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 120.1(2) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 120.0(3) . . ?
C9 C10 C11 121.5(3) . . ?
C6 C11 C15 122.6(2) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C15 119.4(2) . . ?
C7 C12 C13 113.7(2) . . ?
C7 C12 C14 111.3(2) . . ?
C14 C12 C13 110.3(2) . . ?
C11 C15 C16 109.7(2) . . ?
C11 C15 C17 113.4(2) . . ?
C17 C15 C16 109.2(2) . . ?
C19 C18 N2 121.2(2) . . ?
C19 C18 C23 120.7(2) . . ?
C23 C18 N2 117.9(2) . . ?
C18 C19 C24 121.9(2) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C24 119.5(2) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 119.5(3) . . ?
C21 C22 C23 121.5(3) . . ?
C18 C23 C27 122.1(2) . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C27 119.7(2) . . ?
C19 C24 C25 110.6(2) . . ?
C19 C24 C26 112.2(2) . . ?
C25 C24 C26 110.4(2) . . ?
C28 C27 C23 112.6(3) . . ?
C28 C27 C29 109.8(3) . . ?
C29 C27 C23 111.9(2) . . ?
S1 C30 Dy1 63.83(8) . . ?
N3 C30 Dy1 53.69(13) . . ?
N3 C30 S1 116.90(19) . . ?
N3 C30 C31 120.0(2) . . ?
C31 C30 Dy1 169.6(2) . . ?
C31 C30 S1 123.1(2) . . ?
C32 C31 C30 119.3(3) . . ?
C31 C32 C33 120.4(3) . . ?
C34 C33 C32 117.8(3) . . ?
N3 C34 C33 123.1(3) . . ?
N4 C35 S2 116.29(19) . . ?
N4 C35 C36 119.8(3) . . ?
C36 C35 S2 123.9(2) . . ?
C37 C36 C35 119.2(3) . . ?
C36 C37 C38 120.8(3) . . ?
C37 C38 C39 117.8(3) . . ?
N4 C39 C38 122.4(3) . . ?
C4S O1S C1S 109.1(9) . . ?
O1S C1S C2S 103.2(8) . . ?
C1S C2S C3S 101.5(7) . . ?
C2S C3S C4S 103.1(7) . . ?
O1S C4S C3S 107.2(9) . . ?

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

data_moa78
_database_code_depnum_ccdc_archive 'CCDC 2018821'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H51 N2 S2 Tb), 2(C7 H8)'
_chemical_formula_sum            'C96 H118 N4 S4 Tb2'
_chemical_formula_weight         1774.02
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4580(6)
_cell_length_b                   14.6416(7)
_cell_length_c                   15.2678(6)
_cell_angle_alpha                92.345(2)
_cell_angle_beta                 111.744(2)
_cell_angle_gamma                111.629(2)
_cell_volume                     2164.40(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0665 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8163. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_preparation       Luminescent,Luminescent
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.915
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9622
_reflns_number_total             10281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+0.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 S2-C37 \\sim S2A-C37A
 with sigma of 0.04
 C37-C41 \\sim C37A-C41A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 S2-C41 \\sim S2A-C41A
 with sigma of 0.04
 C6U-C7U \\sim C7U-C2U \\sim C6T-C7T \\sim C7T-C2T \\sim C2V-C7V \\sim C7V-C6V
 with sigma of 0.02
 C2T-C1T \\sim C3T-C2T \\sim C4T-C3T \\sim C5T-C4T \\sim C6T-C5T \\sim C6T-C1T
\\sim C2U-C1U \\sim C3U-C2U
 \\sim C4U-C3U \\sim C5U-C4U \\sim C6U-C5U \\sim C6U-C1U \\sim C2V-C1V \\sim
C3V-C2V \\sim C4V-C3V \\sim C5V-
 C4V \\sim C6V-C5V \\sim C6V-C1V
 with sigma of 0.02
 Tb1-S2 \\sim Tb1-S2A
 with sigma of 0.02
 C7T-C1T \\sim C7U-C1U \\sim C7V-C1V
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S2A, C41A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3T, C1T, C2T, C6T, C7T, C5T, C4T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3V, C1V, C2V, C6V, C7V, C5V, C4V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3U, C1U, C2U, C6U, C7U, C5U, C4U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S2, C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 1*[Sof(C1T)+Sof(C2T)+Sof(H2T)+Sof(C3T)+Sof(H3T)+Sof(C4T)+Sof(H4T)+Sof(C5T)+
 Sof(H5T)+Sof(C6T)+Sof(H6T)+Sof(C7T)+Sof(H7TA)+Sof(H7TB)+Sof(H7TC)]+1*[Sof(C1U)+
 Sof(C2U)+Sof(H2U)+Sof(C3U)+Sof(H3U)+Sof(C4U)+Sof(H4U)+Sof(C5U)+Sof(H5U)+
 Sof(C6U)+Sof(H6U)+Sof(C7U)+Sof(H7UA)+Sof(H7UB)+Sof(H7UC)]+1*[Sof(C1V)+Sof(C2V)+
 Sof(H2V)+Sof(C3V)+Sof(H3V)+Sof(C4V)+Sof(H4V)+Sof(C5V)+Sof(H5V)+Sof(C6V)+
 Sof(H6V)+Sof(C7V)+Sof(H7VA)+Sof(H7VB)+Sof(H7VC)]=1 with esd of 0.0001
 Sof(S2A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(S2)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
 Sof(C1T)=Sof(C2T)=Sof(H2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=Sof(C5T)=
 Sof(H5T)=Sof(C6T)=Sof(H6T)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(H7TC)=FVAR(2)
 Sof(C1U)=Sof(C2U)=Sof(H2U)=Sof(C3U)=Sof(H3U)=Sof(C4U)=Sof(H4U)=Sof(C5U)=
 Sof(H5U)=Sof(C6U)=Sof(H6U)=Sof(C7U)=Sof(H7UA)=Sof(H7UB)=Sof(H7UC)=FVAR(3)
 Sof(C1V)=Sof(C2V)=Sof(H2V)=Sof(C3V)=Sof(H3V)=Sof(C4V)=Sof(H4V)=Sof(C5V)=
 Sof(H5V)=Sof(C6V)=Sof(H6V)=Sof(C7V)=Sof(H7VA)=Sof(H7VB)=Sof(H7VC)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C2T(H2T), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C2U(H2U), C3U(H3U), C4U(H4U),
 C5U(H5U), C6U(H6U), C2V(H2V), C3V(H3V), C4V(H4V), C5V(H5V), C6V(H6V)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C7T(H7TA,H7TB,H7TC), C7U(H7UA,
 H7UB,H7UC), C7V(H7VA,H7VB,H7VC)
;
_atom_sites_solution_hydrogens   geom
_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
Tb1 Tb 0.10695(2) 0.66687(2) 0.59287(2) 0.01442(3) Uani 1 1 d D . . . .
S1 S -0.07051(5) 0.75344(3) 0.55488(3) 0.02651(10) Uani 1 1 d . . . . .
S2 S 0.1247(6) 0.4835(4) 0.5604(4) 0.0243(6) Uani 0.62(2) 1 d D U P A 1
N1 N 0.22949(14) 0.69779(10) 0.75575(9) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.30860(14) 0.77876(10) 0.59182(10) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.27129(17) 0.79680(13) 0.78374(11) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.30890(17) 0.86760(13) 0.72924(12) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.310695 0.930622 0.749124 0.025 Uiso 1 1 calc R . . . .
C3 C 0.34486(17) 0.86368(13) 0.65011(12) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.2790(2) 0.83804(14) 0.87917(13) 0.0293(4) Uani 1 1 d . . . . .
H4A H 0.301874 0.910099 0.885308 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.350395 0.827256 0.931899 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.189605 0.803473 0.882104 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.4264(2) 0.96442(13) 0.63513(14) 0.0281(4) Uani 1 1 d . . . . .
H5A H 0.467599 0.955080 0.591435 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.499578 1.006096 0.697203 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.364985 0.997596 0.607010 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.22900(18) 0.63709(13) 0.82736(11) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.10368(18) 0.57696(14) 0.83159(13) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.1069(2) 0.51519(16) 0.89887(15) 0.0355(5) Uani 1 1 d . . . . .
H8 H 0.023087 0.473129 0.901869 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2295(2) 0.51393(17) 0.96125(15) 0.0373(5) Uani 1 1 d . . . . .
H9 H 0.229423 0.471059 1.006296 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3519(2) 0.57493(15) 0.95801(13) 0.0296(4) Uani 1 1 d . . . . .
H10 H 0.435737 0.574174 1.001738 0.036 Uiso 1 1 calc R . . . .
C11 C 0.35526(18) 0.63781(13) 0.89189(12) 0.0228(4) Uani 1 1 d . . . . .
C12 C -0.03381(19) 0.57867(15) 0.76833(13) 0.0288(4) Uani 1 1 d . . . . .
H12 H -0.014964 0.631007 0.729291 0.035 Uiso 1 1 calc R . . . .
C13 C -0.1348(2) 0.4794(2) 0.69843(18) 0.0516(6) Uani 1 1 d . . . . .
H13A H -0.092053 0.461000 0.659766 0.077 Uiso 1 1 calc GR . . . .
H13B H -0.218259 0.486164 0.655857 0.077 Uiso 1 1 calc GR . . . .
H13C H -0.159306 0.427154 0.734580 0.077 Uiso 1 1 calc GR . . . .
C14 C -0.0980(3) 0.6089(2) 0.82936(17) 0.0535(7) Uani 1 1 d . . . . .
H14A H -0.122241 0.557134 0.866060 0.080 Uiso 1 1 calc GR . . . .
H14B H -0.181413 0.616034 0.787304 0.080 Uiso 1 1 calc GR . . . .
H14C H -0.031765 0.672997 0.873976 0.080 Uiso 1 1 calc GR . . . .
C15 C 0.49375(18) 0.70392(14) 0.89159(13) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.476087 0.742431 0.839191 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5652(2) 0.64155(15) 0.87105(15) 0.0334(4) Uani 1 1 d . . . . .
H16A H 0.652310 0.686122 0.869559 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.505330 0.595096 0.808617 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.583961 0.603302 0.921778 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.5904(2) 0.77995(18) 0.98772(17) 0.0466(6) Uani 1 1 d . . . . .
H17A H 0.612277 0.743846 1.039864 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.544620 0.820295 1.000822 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.675728 0.824066 0.983622 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.36326(17) 0.78238(12) 0.51991(12) 0.0197(3) Uani 1 1 d . . . . .
C19 C 0.30449(18) 0.81165(13) 0.43347(13) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.35806(19) 0.81091(13) 0.36506(13) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.317489 0.827622 0.305031 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4689(2) 0.78635(14) 0.38301(14) 0.0286(4) Uani 1 1 d . . . . .
H21 H 0.505069 0.787732 0.336021 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5274(2) 0.75976(14) 0.46907(14) 0.0271(4) Uani 1 1 d . . . . .
H22 H 0.604850 0.744244 0.481235 0.033 Uiso 1 1 calc R . . . .
C23 C 0.47422(18) 0.75541(13) 0.53839(13) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.18640(18) 0.84391(14) 0.41177(13) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.172532 0.850901 0.472204 0.031 Uiso 1 1 calc R . . . .
C25 C 0.0533(2) 0.76318(16) 0.33543(17) 0.0419(5) Uani 1 1 d . . . . .
H25A H -0.023142 0.782658 0.325347 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.034188 0.699248 0.357008 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.063340 0.755736 0.274843 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.2163(2) 0.94523(15) 0.38063(15) 0.0333(4) Uani 1 1 d . . . . .
H26A H 0.221679 0.938827 0.318253 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.304178 0.995704 0.428870 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.142008 0.965946 0.374845 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.53939(19) 0.72605(14) 0.63272(13) 0.0269(4) Uani 1 1 d . . . . .
H27 H 0.464877 0.690667 0.654184 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6052(2) 0.65468(17) 0.62246(17) 0.0402(5) Uani 1 1 d . . . . .
H28A H 0.690246 0.691724 0.614605 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.540702 0.600470 0.565903 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.626805 0.626120 0.680292 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.6467(2) 0.81960(17) 0.71065(15) 0.0401(5) Uani 1 1 d . . . . .
H29A H 0.689945 0.799265 0.770306 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.601382 0.860972 0.722396 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.717378 0.858424 0.689126 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.01614(18) 0.87519(14) 0.63029(13) 0.0255(4) Uani 1 1 d . . . . .
C31 C 0.0173(2) 0.88964(17) 0.72145(14) 0.0346(5) Uani 1 1 d . . . . .
H31 H -0.029824 0.834113 0.743705 0.042 Uiso 1 1 calc R . . . .
C32 C 0.0869(3) 0.9848(2) 0.77978(16) 0.0478(6) Uani 1 1 d . . . . .
H32 H 0.088544 0.993662 0.842291 0.057 Uiso 1 1 calc R . . . .
C33 C 0.1536(3) 1.06662(18) 0.74829(19) 0.0517(7) Uani 1 1 d . . . . .
H33 H 0.201830 1.131392 0.789033 0.062 Uiso 1 1 calc R . . . .
C34 C 0.1499(2) 1.05390(16) 0.65724(18) 0.0437(6) Uani 1 1 d . . . . .
H34 H 0.194011 1.110283 0.634543 0.052 Uiso 1 1 calc R . . . .
C35 C 0.0818(2) 0.95860(15) 0.59848(15) 0.0312(4) Uani 1 1 d . . . . .
H35 H 0.080112 0.950413 0.535907 0.037 Uiso 1 1 calc R . . . .
C36 C 0.24438(18) 0.44599(13) 0.64632(12) 0.0237(4) Uani 1 1 d . U . . .
C37 C 0.3475(13) 0.4323(12) 0.6253(8) 0.0283(15) Uani 0.62(2) 1 d D U P A 1
H37 H 0.354489 0.445340 0.566519 0.034 Uiso 0.62(2) 1 calc R . P A 1
C38 C 0.4389(8) 0.4001(8) 0.6897(7) 0.0295(14) Uani 0.62(2) 1 d D U P A 1
H38 H 0.510498 0.393636 0.676363 0.035 Uiso 0.62(2) 1 calc R . P A 1
C39 C 0.4250(9) 0.3773(6) 0.7733(6) 0.0301(14) Uani 0.62(2) 1 d D U P A 1
H39 H 0.485086 0.352621 0.816179 0.036 Uiso 0.62(2) 1 calc R . P A 1
C40 C 0.3250(10) 0.3902(8) 0.7947(6) 0.0283(13) Uani 0.62(2) 1 d D U P A 1
H40 H 0.317614 0.375635 0.852997 0.034 Uiso 0.62(2) 1 calc R . P A 1
C41 C 0.2341(14) 0.4246(14) 0.7316(8) 0.0267(15) Uani 0.62(2) 1 d D U P A 1
H41 H 0.165348 0.433423 0.746946 0.032 Uiso 0.62(2) 1 calc R . P A 1
C1T C 0.2100(13) 0.8021(10) 1.0978(11) 0.044(3) Uani 0.229(3) 1 d D U P B 2
C2T C 0.0755(14) 0.7856(11) 1.0810(12) 0.054(3) Uani 0.229(3) 1 d D U P B 2
H2T H 0.008858 0.720164 1.073678 0.065 Uiso 0.229(3) 1 calc R . P B 2
C3T C 0.0402(16) 0.8684(10) 1.0751(11) 0.055(3) Uani 0.229(3) 1 d D U P B 2
H3T H -0.051279 0.859113 1.063358 0.067 Uiso 0.229(3) 1 calc R . P B 2
C4T C 0.1361(16) 0.9608(11) 1.0861(12) 0.064(3) Uani 0.229(3) 1 d D U P B 2
H4T H 0.111434 1.016100 1.084623 0.077 Uiso 0.229(3) 1 calc R . P B 2
C5T C 0.2704(17) 0.9781(11) 1.0997(11) 0.063(3) Uani 0.229(3) 1 d D U P B 2
H5T H 0.335117 1.043830 1.105454 0.075 Uiso 0.229(3) 1 calc R . P B 2
C6T C 0.3074(16) 0.8990(9) 1.1044(9) 0.051(3) Uani 0.229(3) 1 d D U P B 2
H6T H 0.397678 0.909036 1.112150 0.061 Uiso 0.229(3) 1 calc R . P B 2
C7T C 0.2470(14) 0.7179(9) 1.1014(9) 0.049(3) Uani 0.229(3) 1 d D U P B 2
H7TA H 0.236629 0.687624 1.155662 0.073 Uiso 0.229(3) 1 calc GR . P B 2
H7TB H 0.343085 0.740792 1.109814 0.073 Uiso 0.229(3) 1 calc GR . P B 2
H7TC H 0.186465 0.667880 1.041175 0.073 Uiso 0.229(3) 1 calc GR . P B 2
S2A S 0.1052(10) 0.4761(6) 0.5746(6) 0.0246(10) Uani 0.38(2) 1 d D U P A 2
C37A C 0.3411(19) 0.4466(19) 0.6141(13) 0.027(2) Uani 0.38(2) 1 d D U P A 2
H37A H 0.337758 0.466866 0.555188 0.032 Uiso 0.38(2) 1 calc R . P A 2
C38A C 0.4449(13) 0.4173(12) 0.6677(11) 0.030(2) Uani 0.38(2) 1 d D U P A 2
H38A H 0.513407 0.418975 0.646114 0.036 Uiso 0.38(2) 1 calc R . P A 2
C39A C 0.4474(13) 0.3860(10) 0.7519(11) 0.030(2) Uani 0.38(2) 1 d D U P A 2
H39A H 0.516277 0.364131 0.787302 0.036 Uiso 0.38(2) 1 calc R . P A 2
C40A C 0.3514(16) 0.3860(12) 0.7855(10) 0.029(2) Uani 0.38(2) 1 d D U P A 2
H40A H 0.352856 0.362540 0.842828 0.035 Uiso 0.38(2) 1 calc R . P A 2
C41A C 0.252(2) 0.420(2) 0.7358(13) 0.024(2) Uani 0.38(2) 1 d D U P A 2
H41A H 0.190795 0.426498 0.761560 0.028 Uiso 0.38(2) 1 calc R . P A 2
C1U C 0.2532(19) 0.8321(12) 1.1038(18) 0.041(4) Uani 0.142(3) 1 d D U P C 3
C2U C 0.123(2) 0.7671(17) 1.090(2) 0.049(5) Uani 0.142(3) 1 d D U P C 3
H2U H 0.099058 0.698713 1.094806 0.058 Uiso 0.142(3) 1 calc R . P C 3
C3U C 0.030(3) 0.810(2) 1.068(3) 0.097(11) Uani 0.142(3) 1 d D U P C 3
H3U H -0.061956 0.766002 1.055082 0.116 Uiso 0.142(3) 1 calc R . P C 3
C4U C 0.051(2) 0.9087(17) 1.0617(18) 0.054(5) Uani 0.142(3) 1 d D U P C 3
H4U H -0.021853 0.929800 1.050812 0.065 Uiso 0.142(3) 1 calc R . P C 3
C5U C 0.178(2) 0.9749(18) 1.0716(19) 0.056(5) Uani 0.142(3) 1 d D U P C 3
H5U H 0.201499 1.042885 1.065277 0.067 Uiso 0.142(3) 1 calc R . P C 3
C6U C 0.269(3) 0.9289(14) 1.0921(15) 0.035(3) Uani 0.142(3) 1 d D U P C 3
H6U H 0.358965 0.971858 1.099591 0.043 Uiso 0.142(3) 1 calc R . P C 3
C7U C 0.367(2) 0.8032(18) 1.1210(15) 0.047(4) Uani 0.142(3) 1 d D U P C 3
H7UA H 0.402669 0.793262 1.187248 0.070 Uiso 0.142(3) 1 calc GR . P C 3
H7UB H 0.441389 0.856245 1.111246 0.070 Uiso 0.142(3) 1 calc GR . P C 3
H7UC H 0.335196 0.740532 1.075938 0.070 Uiso 0.142(3) 1 calc GR . P C 3
C1V C 0.1159(5) 0.8323(4) 1.0773(4) 0.0497(11) Uani 0.629(3) 1 d D U P D 1
C2V C 0.2114(6) 0.9282(4) 1.0935(4) 0.0579(13) Uani 0.629(3) 1 d D U P D 1
H2V H 0.183429 0.982058 1.088084 0.069 Uiso 0.629(3) 1 calc R . P D 1
C3V C 0.3448(5) 0.9471(4) 1.1171(4) 0.0554(12) Uani 0.629(3) 1 d D U P D 1
H3V H 0.409397 1.014600 1.129443 0.067 Uiso 0.629(3) 1 calc R . P D 1
C4V C 0.3904(4) 0.8722(4) 1.1238(3) 0.0518(9) Uani 0.629(3) 1 d D U P D 1
H4V H 0.484741 0.887524 1.139353 0.062 Uiso 0.629(3) 1 calc R . P D 1
C5V C 0.2963(6) 0.7732(5) 1.1076(4) 0.0527(11) Uani 0.629(3) 1 d D U P D 1
H5V H 0.325118 0.719845 1.113207 0.063 Uiso 0.629(3) 1 calc R . P D 1
C6V C 0.1575(6) 0.7549(4) 1.0828(5) 0.0512(12) Uani 0.629(3) 1 d D U P D 1
H6V H 0.091140 0.687805 1.069458 0.061 Uiso 0.629(3) 1 calc R . P D 1
C7V C -0.0312(6) 0.8138(6) 1.0532(5) 0.091(2) Uani 0.629(3) 1 d D U P D 1
H7VA H -0.082413 0.744420 1.055839 0.136 Uiso 0.629(3) 1 calc GR . P D 1
H7VB H -0.072989 0.825117 0.988244 0.136 Uiso 0.629(3) 1 calc GR . P D 1
H7VC H -0.034316 0.859939 1.099814 0.136 Uiso 0.629(3) 1 calc GR . P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 S1 2.6765(5) . ?
Tb1 S2 2.804(5) . ?
Tb1 N1 2.2831(13) . ?
Tb1 N2 2.2938(14) . ?
Tb1 S2A 2.787(7) . ?
S1 C30 1.7803(18) . ?
S2 C36 1.785(5) . ?
N1 C1 1.341(2) . ?
N1 C6 1.437(2) . ?
N2 C3 1.329(2) . ?
N2 C18 1.446(2) . ?
C1 C2 1.400(2) . ?
C1 C4 1.513(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(2) . ?
C3 C5 1.507(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(2) . ?
C6 C11 1.413(2) . ?
C7 C8 1.395(3) . ?
C7 C12 1.523(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.526(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(3) . ?
C12 C14 1.523(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.523(3) . ?
C15 C17 1.540(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(2) . ?
C18 C23 1.402(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.522(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 C27 1.519(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(3) . ?
C24 C26 1.532(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(3) . ?
C27 C29 1.531(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(3) . ?
C30 C35 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(9) . ?
C36 C41 1.387(10) . ?
C36 S2A 1.789(8) . ?
C36 C37A 1.367(14) . ?
C36 C41A 1.412(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(6) . ?
C41 H41 0.9500 . ?
C1T C2T 1.388(12) . ?
C1T C6T 1.416(12) . ?
C1T C7T 1.442(13) . ?
C2T H2T 0.9500 . ?
C2T C3T 1.408(12) . ?
C3T H3T 0.9500 . ?
C3T C4T 1.346(12) . ?
C4T H4T 0.9500 . ?
C4T C5T 1.395(13) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.368(12) . ?
C6T H6T 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.397(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.377(9) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.375(9) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.392(9) . ?
C41A H41A 0.9500 . ?
C1U C2U 1.371(13) . ?
C1U C6U 1.389(13) . ?
C1U C7U 1.459(14) . ?
C2U H2U 0.9500 . ?
C2U C3U 1.377(14) . ?
C3U H3U 0.9500 . ?
C3U C4U 1.385(14) . ?
C4U H4U 0.9500 . ?
C4U C5U 1.372(14) . ?
C5U H5U 0.9500 . ?
C5U C6U 1.385(13) . ?
C6U H6U 0.9500 . ?
C7U H7UA 0.9800 . ?
C7U H7UB 0.9800 . ?
C7U H7UC 0.9800 . ?
C1V C2V 1.367(7) . ?
C1V C6V 1.377(7) . ?
C1V C7V 1.498(7) . ?
C2V H2V 0.9500 . ?
C2V C3V 1.347(7) . ?
C3V H3V 0.9500 . ?
C3V C4V 1.370(7) . ?
C4V H4V 0.9500 . ?
C4V C5V 1.395(7) . ?
C5V H5V 0.9500 . ?
C5V C6V 1.405(7) . ?
C6V H6V 0.9500 . ?
C7V H7VA 0.9800 . ?
C7V H7VB 0.9800 . ?
C7V H7VC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Tb1 S2 143.12(11) . . ?
S1 Tb1 S2A 139.7(2) . . ?
N1 Tb1 S1 108.94(4) . . ?
N1 Tb1 S2 94.08(12) . . ?
N1 Tb1 N2 85.34(5) . . ?
N1 Tb1 S2A 90.75(17) . . ?
N2 Tb1 S1 108.42(4) . . ?
N2 Tb1 S2 101.66(13) . . ?
N2 Tb1 S2A 108.0(2) . . ?
C30 S1 Tb1 108.46(6) . . ?
Tb1 S2 Tb1 115.78(16) . 2_566 ?
C36 S2 Tb1 123.8(2) . . ?
C36 S2 Tb1 118.1(2) . 2_566 ?
C1 N1 Tb1 104.03(10) . . ?
C1 N1 C6 118.04(13) . . ?
C6 N1 Tb1 133.92(11) . . ?
C3 N2 Tb1 106.29(10) . . ?
C3 N2 C18 118.94(14) . . ?
C18 N2 Tb1 130.31(10) . . ?
N1 C1 Tb1 49.45(8) . . ?
N1 C1 C2 124.03(15) . . ?
N1 C1 C4 120.08(15) . . ?
C2 C1 Tb1 81.45(10) . . ?
C2 C1 C4 115.89(15) . . ?
C4 C1 Tb1 149.06(12) . . ?
C1 C2 H2 113.7 . . ?
C1 C2 C3 132.59(16) . . ?
C3 C2 H2 113.7 . . ?
N2 C3 Tb1 48.15(8) . . ?
N2 C3 C2 123.54(15) . . ?
N2 C3 C5 121.62(15) . . ?
C2 C3 Tb1 79.65(10) . . ?
C2 C3 C5 114.83(15) . . ?
C5 C3 Tb1 154.66(12) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.01(15) . . ?
C7 C6 C11 120.96(15) . . ?
C11 C6 N1 119.03(15) . . ?
C6 C7 C12 123.04(16) . . ?
C8 C7 C6 118.18(17) . . ?
C8 C7 C12 118.76(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.36(18) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.91(18) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.42(17) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.67(15) . . ?
C10 C11 C6 118.13(17) . . ?
C10 C11 C15 119.20(16) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C14 111.00(16) . . ?
C13 C12 C7 112.67(17) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 110.44(19) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C17 111.54(16) . . ?
C16 C15 C11 111.63(15) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 109.44(16) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.06(15) . . ?
C23 C18 N2 118.43(15) . . ?
C23 C18 C19 121.51(15) . . ?
C18 C19 C24 123.09(15) . . ?
C20 C19 C18 117.89(16) . . ?
C20 C19 C24 119.02(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.20(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.27(17) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.80(17) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C27 121.34(15) . . ?
C22 C23 C18 118.27(16) . . ?
C22 C23 C27 120.35(16) . . ?
C19 C24 H24 107.7 . . ?
C19 C24 C25 110.24(16) . . ?
C19 C24 C26 112.93(15) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 110.33(16) . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 112.62(16) . . ?
C23 C27 C29 110.54(16) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 109.95(17) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 120.99(16) . . ?
C35 C30 S1 120.56(15) . . ?
C35 C30 C31 118.44(18) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.8(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 S2 119.5(3) . . ?
C41 C36 S2 121.5(4) . . ?
C41 C36 C37 118.9(5) . . ?
C37A C36 S2A 120.3(5) . . ?
C37A C36 C41A 120.5(8) . . ?
C41A C36 S2A 119.2(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 120.0(6) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C2T C1T C6T 120.7(13) . . ?
C2T C1T C7T 119.1(11) . . ?
C6T C1T C7T 120.0(11) . . ?
C1T C2T H2T 120.8 . . ?
C1T C2T C3T 118.3(15) . . ?
C3T C2T H2T 120.8 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T C2T 120.0(16) . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T H4T 118.8 . . ?
C3T C4T C5T 122.4(15) . . ?
C5T C4T H4T 118.8 . . ?
C4T C5T H5T 120.5 . . ?
C6T C5T C4T 119.0(16) . . ?
C6T C5T H5T 120.5 . . ?
C1T C6T H6T 120.3 . . ?
C5T C6T C1T 119.5(15) . . ?
C5T C6T H6T 120.3 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
Tb1 S2A Tb1 116.3(3) . 2_566 ?
C36 S2A Tb1 124.5(4) . . ?
C36 S2A Tb1 117.9(4) . 2_566 ?
C36 C37A H37A 120.0 . . ?
C36 C37A C38A 120.0(10) . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.2 . . ?
C39A C38A C37A 119.6(9) . . ?
C39A C38A H38A 120.2 . . ?
C38A C39A H39A 119.6 . . ?
C40A C39A C38A 120.9(7) . . ?
C40A C39A H39A 119.6 . . ?
C39A C40A H40A 119.9 . . ?
C39A C40A C41A 120.2(9) . . ?
C41A C40A H40A 119.9 . . ?
C36 C41A H41A 120.8 . . ?
C40A C41A C36 118.5(11) . . ?
C40A C41A H41A 120.8 . . ?
C2U C1U C6U 115.4(18) . . ?
C2U C1U C7U 124.2(14) . . ?
C6U C1U C7U 120.2(13) . . ?
C1U C2U H2U 123.2 . . ?
C1U C2U C3U 114(2) . . ?
C3U C2U H2U 123.2 . . ?
C2U C3U H3U 115.2 . . ?
C2U C3U C4U 130(3) . . ?
C4U C3U H3U 115.2 . . ?
C3U C4U H4U 120.9 . . ?
C5U C4U C3U 118(2) . . ?
C5U C4U H4U 120.9 . . ?
C4U C5U H5U 124.7 . . ?
C4U C5U C6U 111(2) . . ?
C6U C5U H5U 124.7 . . ?
C1U C6U H6U 113.8 . . ?
C5U C6U C1U 132(2) . . ?
C5U C6U H6U 113.8 . . ?
C1U C7U H7UA 109.5 . . ?
C1U C7U H7UB 109.5 . . ?
C1U C7U H7UC 109.5 . . ?
H7UA C7U H7UB 109.5 . . ?
H7UA C7U H7UC 109.5 . . ?
H7UB C7U H7UC 109.5 . . ?
C2V C1V C6V 118.9(5) . . ?
C2V C1V C7V 119.4(6) . . ?
C6V C1V C7V 121.7(6) . . ?
C1V C2V H2V 119.7 . . ?
C3V C2V C1V 120.6(6) . . ?
C3V C2V H2V 119.7 . . ?
C2V C3V H3V 118.9 . . ?
C2V C3V C4V 122.2(6) . . ?
C4V C3V H3V 118.9 . . ?
C3V C4V H4V 120.5 . . ?
C3V C4V C5V 119.0(5) . . ?
C5V C4V H4V 120.5 . . ?
C4V C5V H5V 121.0 . . ?
C4V C5V C6V 118.0(5) . . ?
C6V C5V H5V 121.0 . . ?
C1V C6V C5V 121.2(6) . . ?
C1V C6V H6V 119.4 . . ?
C5V C6V H6V 119.4 . . ?
C1V C7V H7VA 109.5 . . ?
C1V C7V H7VB 109.5 . . ?
C1V C7V H7VC 109.5 . . ?
H7VA C7V H7VB 109.5 . . ?
H7VA C7V H7VC 109.5 . . ?
H7VB C7V H7VC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 S1 C30 C31 -89.31(15) . . . . ?
Tb1 S1 C30 C35 92.15(15) . . . . ?
Tb1 S2 C36 C37 -115.6(9) . . . . ?
Tb1 S2 C36 C37 82.4(8) 2_566 . . . ?
Tb1 S2 C36 C41 -94.1(10) 2_566 . . . ?
Tb1 S2 C36 C41 67.8(10) . . . . ?
Tb1 N1 C1 C2 -35.53(18) . . . . ?
Tb1 N1 C1 C4 143.99(14) . . . . ?
Tb1 N1 C6 C7 -49.7(2) . . . . ?
Tb1 N1 C6 C11 129.39(15) . . . . ?
Tb1 N2 C3 C2 27.99(19) . . . . ?
Tb1 N2 C3 C5 -150.85(14) . . . . ?
Tb1 N2 C18 C19 73.02(19) . . . . ?
Tb1 N2 C18 C23 -106.46(16) . . . . ?
Tb1 C1 C2 C3 -43.39(19) . . . . ?
S1 C30 C31 C32 179.11(15) . . . . ?
S1 C30 C35 C34 -179.85(15) . . . . ?
S2 C36 C37 C38 -177.9(8) . . . . ?
S2 C36 C41 C40 176.5(9) . . . . ?
N1 C1 C2 C3 -16.9(3) . . . . ?
N1 C6 C7 C8 176.70(17) . . . . ?
N1 C6 C7 C12 -5.1(3) . . . . ?
N1 C6 C11 C10 -177.15(16) . . . . ?
N1 C6 C11 C15 2.6(3) . . . . ?
N2 C18 C19 C20 -178.02(15) . . . . ?
N2 C18 C19 C24 2.1(2) . . . . ?
N2 C18 C23 C22 -179.51(15) . . . . ?
N2 C18 C23 C27 -1.9(2) . . . . ?
C1 N1 C6 C7 103.71(19) . . . . ?
C1 N1 C6 C11 -77.2(2) . . . . ?
C1 C2 C3 Tb1 42.93(19) . . . . ?
C1 C2 C3 N2 22.1(3) . . . . ?
C1 C2 C3 C5 -158.98(18) . . . . ?
C3 N2 C18 C19 -79.8(2) . . . . ?
C3 N2 C18 C23 100.75(18) . . . . ?
C4 C1 C2 C3 163.59(18) . . . . ?
C6 N1 C1 Tb1 -160.60(17) . . . . ?
C6 N1 C1 C2 163.87(16) . . . . ?
C6 N1 C1 C4 -16.6(2) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C6 C7 C12 C13 115.2(2) . . . . ?
C6 C7 C12 C14 -120.4(2) . . . . ?
C6 C11 C15 C16 -119.44(19) . . . . ?
C6 C11 C15 C17 117.79(19) . . . . ?
C7 C6 C11 C10 1.9(3) . . . . ?
C7 C6 C11 C15 -178.31(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C12 C13 -66.7(2) . . . . ?
C8 C7 C12 C14 57.8(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C6 -0.3(3) . . . . ?
C9 C10 C11 C15 179.92(19) . . . . ?
C10 C11 C15 C16 60.3(2) . . . . ?
C10 C11 C15 C17 -62.5(2) . . . . ?
C11 C6 C7 C8 -2.4(3) . . . . ?
C11 C6 C7 C12 175.77(17) . . . . ?
C12 C7 C8 C9 -177.0(2) . . . . ?
C18 N2 C3 Tb1 158.70(17) . . . . ?
C18 N2 C3 C2 -173.32(15) . . . . ?
C18 N2 C3 C5 7.8(2) . . . . ?
C18 C19 C20 C21 -2.7(3) . . . . ?
C18 C19 C24 C25 -108.0(2) . . . . ?
C18 C19 C24 C26 128.06(18) . . . . ?
C18 C23 C27 C28 152.67(17) . . . . ?
C18 C23 C27 C29 -83.9(2) . . . . ?
C19 C18 C23 C22 1.0(3) . . . . ?
C19 C18 C23 C27 178.64(16) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C19 C24 C25 72.1(2) . . . . ?
C20 C19 C24 C26 -51.8(2) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C18 -2.4(3) . . . . ?
C21 C22 C23 C27 179.98(17) . . . . ?
C22 C23 C27 C28 -29.8(2) . . . . ?
C22 C23 C27 C29 93.7(2) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
C23 C18 C19 C24 -178.45(16) . . . . ?
C24 C19 C20 C21 177.24(17) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C30 C35 C34 1.6(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C33 C34 C35 C30 0.3(3) . . . . ?
C35 C30 C31 C32 -2.3(3) . . . . ?
C36 C37 C38 C39 2.6(16) . . . . ?
C36 C37A C38A C39A 1(2) . . . . ?
C37 C36 C41 C40 0.0(19) . . . . ?
C37 C38 C39 C40 -2.6(11) . . . . ?
C38 C39 C40 C41 1.2(12) . . . . ?
C39 C40 C41 C36 0.1(18) . . . . ?
C41 C36 C37 C38 -1.3(18) . . . . ?
C1T C2T C3T C4T 0(2) . . . . ?
C2T C1T C6T C5T 4(2) . . . . ?
C2T C3T C4T C5T 3(2) . . . . ?
C3T C4T C5T C6T -2(2) . . . . ?
C4T C5T C6T C1T -1(2) . . . . ?
C6T C1T C2T C3T -3(2) . . . . ?
C7T C1T C2T C3T -178.3(14) . . . . ?
C7T C1T C6T C5T 179.1(14) . . . . ?
S2A C36 C37A C38A -176.3(13) . . . . ?
S2A C36 C41A C40A 172.7(14) . . . . ?
C37A C36 S2A Tb1 72.5(13) . . . 2_566 ?
C37A C36 S2A Tb1 -94.2(14) . . . . ?
C37A C36 C41A C40A -6(3) . . . . ?
C37A C38A C39A C40A -2.0(18) . . . . ?
C38A C39A C40A C41A -2(2) . . . . ?
C39A C40A C41A C36 6(3) . . . . ?
C41A C36 S2A Tb1 -106.7(14) . . . 2_566 ?
C41A C36 S2A Tb1 86.6(14) . . . . ?
C41A C36 C37A C38A 3(3) . . . . ?
C1U C2U C3U C4U -3(6) . . . . ?
C2U C1U C6U C5U 2(4) . . . . ?
C2U C3U C4U C5U 5(6) . . . . ?
C3U C4U C5U C6U -3(4) . . . . ?
C4U C5U C6U C1U 0(4) . . . . ?
C6U C1U C2U C3U -1(4) . . . . ?
C7U C1U C2U C3U -175(3) . . . . ?
C7U C1U C6U C5U 177(2) . . . . ?
C1V C2V C3V C4V 1.5(9) . . . . ?
C2V C1V C6V C5V 2.1(9) . . . . ?
C2V C3V C4V C5V -1.3(8) . . . . ?
C3V C4V C5V C6V 1.4(7) . . . . ?
C4V C5V C6V C1V -1.9(9) . . . . ?
C6V C1V C2V C3V -1.9(9) . . . . ?
C7V C1V C2V C3V 178.7(5) . . . . ?
C7V C1V C6V C5V -178.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
