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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565084
loop_
_publ_author_name
'Jung, Jochen'
'Legendre, Christina M.'
'Demeshko, Serhiy'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Imidosulfonate scorpionate ligands in lanthanide single-molecule magnet
 design: slow magnetic relaxation and butterfly hysteresis in [ClDy{Ph
 ₂ PCH ₂ S(N t Bu) ₃ }
 ₂ ]
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              17194
_journal_page_last               17201
_journal_paper_doi               10.1039/D1DT03555J
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C50 H78 Cl N6 P2 S2 Tb, 0.383(C4 H8 O), 0.117(C5 H12)'
_chemical_formula_sum            'C52.12 H82.47 Cl N6 O0.38 P2 S2 Tb'
_chemical_formula_weight         1119.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.479(3)
_cell_length_b                   15.397(2)
_cell_length_c                   20.521(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.385
_cell_measurement_theta_min      2.248
_cell_volume                     11169(2)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            118347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.621
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.4268
_exptl_absorpt_correction_T_min  0.4008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             4674
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.000040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         15074
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+14.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11905
_reflns_number_total             15074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03555j2.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565084
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.943
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'
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
C1A C 0.5146(12) 0.940(3) 0.8746(16) 0.032(4) Uani 0.117(3) 1 d D U P A -1
H1AA H 0.536884 0.903449 0.872299 0.048 Uiso 0.117(3) 1 calc R U P A -1
H1AB H 0.492594 0.904243 0.881874 0.048 Uiso 0.117(3) 1 calc R U P A -1
H1AC H 0.519060 0.981757 0.910722 0.048 Uiso 0.117(3) 1 calc R U P A -1
C2A C 0.507(4) 0.989(4) 0.811(2) 0.024(3) Uani 0.117(3) 1 d D U P A -1
H2AA H 0.528146 1.030533 0.806743 0.029 Uiso 0.117(3) 1 calc R U P A -1
H2AB H 0.483643 1.023912 0.813075 0.029 Uiso 0.117(3) 1 calc R U P A -1
C3A C 0.5029(18) 0.9318(11) 0.7517(18) 0.021(5) Uani 0.117(3) 1 d D U P A -1
H3AA H 0.527541 0.903600 0.746420 0.025 Uiso 0.117(3) 1 calc R U P A -1
H3AB H 0.484389 0.885526 0.758973 0.025 Uiso 0.117(3) 1 calc R U P A -1
C4A C 0.490(4) 0.979(4) 0.690(2) 0.033(3) Uani 0.117(3) 1 d D U P A -1
H4AA H 0.510603 1.019376 0.678730 0.039 Uiso 0.117(3) 1 calc R U P A -1
H4AB H 0.467780 1.014923 0.697167 0.039 Uiso 0.117(3) 1 calc R U P A -1
C5A C 0.4804(13) 0.920(3) 0.6320(17) 0.032(4) Uani 0.117(3) 1 d D U P A -1
H5AA H 0.473365 0.955649 0.593050 0.048 Uiso 0.117(3) 1 calc R U P A -1
H5AB H 0.459169 0.883070 0.641124 0.048 Uiso 0.117(3) 1 calc R U P A -1
H5AC H 0.502391 0.884454 0.624352 0.048 Uiso 0.117(3) 1 calc R U P A -1
O1B O 0.5007(4) 1.0354(3) 0.7649(3) 0.0357(19) Uani 0.383(3) 1 d D U P A -2
C2B C 0.5080(9) 0.9739(12) 0.8165(6) 0.024(3) Uani 0.383(3) 1 d D U P A -2
H2BA H 0.486890 0.972941 0.845074 0.029 Uiso 0.383(3) 1 calc R U P A -2
H2BB H 0.531593 0.989064 0.843463 0.029 Uiso 0.383(3) 1 calc R U P A -2
C3B C 0.5119(6) 0.8864(8) 0.7840(9) 0.019(2) Uani 0.383(3) 1 d D U P A -2
H3BA H 0.503187 0.838578 0.811208 0.023 Uiso 0.383(3) 1 calc R U P A -2
H3BB H 0.538378 0.875177 0.774380 0.023 Uiso 0.383(3) 1 calc R U P A -2
C4B C 0.4857(8) 0.8982(9) 0.7207(11) 0.038(4) Uani 0.383(3) 1 d D U P A -2
H4BA H 0.492542 0.858322 0.685767 0.045 Uiso 0.383(3) 1 calc R U P A -2
H4BB H 0.458800 0.889270 0.728501 0.045 Uiso 0.383(3) 1 calc R U P A -2
C5B C 0.4935(8) 0.9926(13) 0.7039(6) 0.033(3) Uani 0.383(3) 1 d D U P A -2
H5BA H 0.515769 0.996742 0.678046 0.039 Uiso 0.383(3) 1 calc R U P A -2
H5BB H 0.471412 1.018540 0.678329 0.039 Uiso 0.383(3) 1 calc R U P A -2
Tb1 Tb 0.64114(2) 0.57337(2) 0.57633(2) 0.01078(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67946(2) 0.64056(3) 0.67882(3) 0.01687(11) Uani 1 1 d . . . . .
C1 C 0.58481(6) 0.42690(14) 0.47804(10) 0.0148(4) Uani 1 1 d . . . . .
S1 S 0.66180(2) 0.40595(3) 0.50322(3) 0.01167(10) Uani 1 1 d . . . . .
P1 P 0.64868(2) 0.38405(4) 0.64390(3) 0.01347(11) Uani 1 1 d . . . . .
N1 N 0.62295(5) 0.45887(11) 0.50414(8) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.57445(6) 0.46863(15) 0.41095(11) 0.0198(5) Uani 1 1 d . . . . .
H2A H 0.589202 0.441335 0.378279 0.030 Uiso 1 1 calc R U . . .
H2B H 0.580133 0.530901 0.413285 0.030 Uiso 1 1 calc R U . . .
H2C H 0.547410 0.460308 0.398464 0.030 Uiso 1 1 calc R U . . .
S2 S 0.59812(2) 0.74767(3) 0.55670(3) 0.01192(10) Uani 1 1 d . . . . .
P2 P 0.59742(2) 0.92031(4) 0.63540(3) 0.01417(11) Uani 1 1 d . . . . .
N2 N 0.68834(5) 0.48442(11) 0.53129(8) 0.0125(4) Uani 1 1 d . . . . .
N3 N 0.67117(5) 0.34492(11) 0.44911(9) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.58002(7) 0.32823(14) 0.47303(11) 0.0196(5) Uani 1 1 d . . . . .
H3A H 0.555209 0.314646 0.450622 0.029 Uiso 1 1 calc R U . . .
H3B H 0.581841 0.303007 0.517038 0.029 Uiso 1 1 calc R U . . .
H3C H 0.599935 0.303894 0.448243 0.029 Uiso 1 1 calc R U . . .
N4 N 0.58903(5) 0.66214(11) 0.59716(8) 0.0121(4) Uani 1 1 d . . . . .
C4 C 0.55718(6) 0.46084(15) 0.52547(11) 0.0191(5) Uani 1 1 d . . . . .
H4A H 0.559987 0.523927 0.530007 0.029 Uiso 1 1 calc R U . . .
H4B H 0.562666 0.433274 0.568274 0.029 Uiso 1 1 calc R U . . .
H4C H 0.531214 0.447049 0.508467 0.029 Uiso 1 1 calc R U . . .
N5 N 0.62919(5) 0.70037(11) 0.51674(9) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.73088(6) 0.47913(14) 0.53677(11) 0.0153(4) Uani 1 1 d . . . . .
N6 N 0.56790(5) 0.80747(11) 0.52480(9) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.74486(6) 0.54098(15) 0.59170(11) 0.0197(5) Uani 1 1 d . . . . .
H6A H 0.772576 0.542761 0.595268 0.030 Uiso 1 1 calc R U . . .
H6B H 0.736150 0.520584 0.633077 0.030 Uiso 1 1 calc R U . . .
H6C H 0.734852 0.599321 0.582025 0.030 Uiso 1 1 calc R U . . .
C9 C 0.67404(7) 0.35743(14) 0.37800(10) 0.0169(5) Uani 1 1 d . . . . .
C8 C 0.74699(6) 0.38858(15) 0.55381(11) 0.0197(5) Uani 1 1 d . . . . .
H8A H 0.737583 0.347085 0.520020 0.029 Uiso 1 1 calc R U . . .
H8B H 0.738983 0.370226 0.596218 0.029 Uiso 1 1 calc R U . . .
H8C H 0.774676 0.390638 0.556055 0.029 Uiso 1 1 calc R U . . .
C7 C 0.74642(7) 0.51107(15) 0.47365(11) 0.0202(5) Uani 1 1 d . . . . .
H7A H 0.740374 0.468677 0.438684 0.030 Uiso 1 1 calc R U . . .
H7B H 0.773925 0.517844 0.480827 0.030 Uiso 1 1 calc R U . . .
H7C H 0.734895 0.567113 0.461059 0.030 Uiso 1 1 calc R U . . .
C11 C 0.71242(7) 0.32046(16) 0.36291(11) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.714787 0.323802 0.315751 0.035 Uiso 1 1 calc R U . . .
H11B H 0.714276 0.259701 0.377057 0.035 Uiso 1 1 calc R U . . .
H11C H 0.732736 0.354213 0.386280 0.035 Uiso 1 1 calc R U . . .
C10 C 0.67002(7) 0.45126(14) 0.35423(11) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.668769 0.452488 0.306347 0.030 Uiso 1 1 calc R U . . .
H10B H 0.691885 0.485098 0.372212 0.030 Uiso 1 1 calc R U . . .
H10C H 0.646813 0.476387 0.368886 0.030 Uiso 1 1 calc R U . . .
C12 C 0.64349(7) 0.30138(15) 0.34122(11) 0.0227(5) Uani 1 1 d . . . . .
H12A H 0.647442 0.300621 0.294540 0.034 Uiso 1 1 calc R U . . .
H12B H 0.618481 0.325673 0.347156 0.034 Uiso 1 1 calc R U . . .
H12C H 0.644995 0.241994 0.358434 0.034 Uiso 1 1 calc R U . . .
C13 C 0.66050(6) 0.32763(13) 0.56900(10) 0.0136(4) Uani 1 1 d . . . . .
H13A H 0.685422 0.298832 0.576849 0.016 Uiso 1 1 calc R U . . .
H13B H 0.641271 0.282561 0.556828 0.016 Uiso 1 1 calc R U . . .
C14 C 0.60969(6) 0.31971(14) 0.67248(11) 0.0165(5) Uani 1 1 d . . . . .
C15 C 0.59716(7) 0.23957(15) 0.64753(12) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.608302 0.215398 0.611155 0.027 Uiso 1 1 calc R U . . .
C16 C 0.56858(7) 0.19466(17) 0.67525(13) 0.0298(6) Uani 1 1 d . . . . .
H16 H 0.560143 0.140336 0.657532 0.036 Uiso 1 1 calc R U . . .
C17 C 0.55245(8) 0.22860(19) 0.72826(13) 0.0340(7) Uani 1 1 d . . . . .
H17 H 0.533017 0.197575 0.747305 0.041 Uiso 1 1 calc R U . . .
C18 C 0.56452(8) 0.30788(18) 0.75383(13) 0.0327(6) Uani 1 1 d . . . . .
H18 H 0.553323 0.331330 0.790393 0.039 Uiso 1 1 calc R U . . .
C19 C 0.59299(7) 0.35337(16) 0.72621(12) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.601146 0.407832 0.744038 0.028 Uiso 1 1 calc R U . . .
C20 C 0.68692(6) 0.34974(14) 0.70419(10) 0.0162(5) Uani 1 1 d . . . . .
C21 C 0.70898(7) 0.41275(15) 0.73743(11) 0.0197(5) Uani 1 1 d . . . . .
H21 H 0.704616 0.472451 0.727811 0.024 Uiso 1 1 calc R U . . .
C22 C 0.73746(7) 0.38860(18) 0.78484(12) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.752367 0.431897 0.807768 0.031 Uiso 1 1 calc R U . . .
C23 C 0.74411(7) 0.30220(18) 0.79861(12) 0.0288(6) Uani 1 1 d . . . . .
H23 H 0.763660 0.286069 0.830882 0.035 Uiso 1 1 calc R U . . .
C24 C 0.72251(7) 0.23889(17) 0.76575(12) 0.0286(6) Uani 1 1 d . . . . .
H24 H 0.727298 0.179313 0.775240 0.034 Uiso 1 1 calc R U . . .
C25 C 0.69390(7) 0.26211(15) 0.71901(12) 0.0230(5) Uani 1 1 d . . . . .
H25 H 0.678881 0.218386 0.696831 0.028 Uiso 1 1 calc R U . . .
C26 C 0.56450(6) 0.65854(14) 0.65285(11) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.57697(7) 0.57536(14) 0.68980(11) 0.0198(5) Uani 1 1 d . . . . .
H27A H 0.574139 0.525655 0.659949 0.030 Uiso 1 1 calc R U . . .
H27B H 0.561217 0.566527 0.726189 0.030 Uiso 1 1 calc R U . . .
H27C H 0.603527 0.580757 0.706857 0.030 Uiso 1 1 calc R U . . .
C28 C 0.56899(7) 0.73411(15) 0.70079(11) 0.0219(5) Uani 1 1 d . . . . .
H28A H 0.560880 0.788002 0.678360 0.033 Uiso 1 1 calc R U . . .
H28B H 0.595591 0.739193 0.717660 0.033 Uiso 1 1 calc R U . . .
H28C H 0.553396 0.723754 0.737179 0.033 Uiso 1 1 calc R U . . .
C29 C 0.52269(6) 0.64991(17) 0.62903(12) 0.0253(5) Uani 1 1 d . . . . .
H29A H 0.514303 0.702498 0.605096 0.038 Uiso 1 1 calc R U . . .
H29B H 0.507789 0.642228 0.666665 0.038 Uiso 1 1 calc R U . . .
H29C H 0.519164 0.599449 0.600036 0.038 Uiso 1 1 calc R U . . .
C30 C 0.65253(6) 0.74295(14) 0.46840(11) 0.0162(5) Uani 1 1 d . . . . .
C31 C 0.69391(7) 0.73034(18) 0.49413(14) 0.0341(7) Uani 1 1 d . . . . .
H31A H 0.699321 0.668157 0.499051 0.051 Uiso 1 1 calc R U . . .
H31B H 0.698561 0.759105 0.536666 0.051 Uiso 1 1 calc R U . . .
H31C H 0.710365 0.755680 0.463176 0.051 Uiso 1 1 calc R U . . .
C32 C 0.64653(7) 0.83988(14) 0.45553(12) 0.0230(5) Uani 1 1 d . . . . .
H32A H 0.659983 0.857285 0.417873 0.035 Uiso 1 1 calc R U . . .
H32B H 0.656301 0.872943 0.494160 0.035 Uiso 1 1 calc R U . . .
H32C H 0.619445 0.851619 0.446314 0.035 Uiso 1 1 calc R U . . .
C33 C 0.64466(9) 0.69332(17) 0.40417(13) 0.0369(7) Uani 1 1 d . . . . .
H33A H 0.618152 0.701494 0.387630 0.055 Uiso 1 1 calc R U . . .
H33B H 0.649603 0.631356 0.411730 0.055 Uiso 1 1 calc R U . . .
H33C H 0.661163 0.715284 0.371978 0.055 Uiso 1 1 calc R U . . .
C34 C 0.53699(6) 0.78987(14) 0.47310(12) 0.0200(5) Uani 1 1 d . . . . .
C35 C 0.54623(7) 0.83647(16) 0.41056(12) 0.0290(6) Uani 1 1 d . . . . .
H35A H 0.567975 0.808349 0.392996 0.043 Uiso 1 1 calc R U . . .
H35B H 0.552313 0.897392 0.420507 0.043 Uiso 1 1 calc R U . . .
H35C H 0.524321 0.833532 0.378125 0.043 Uiso 1 1 calc R U . . .
C36 C 0.50146(7) 0.83161(17) 0.49646(14) 0.0313(6) Uani 1 1 d . . . . .
H36A H 0.505930 0.893771 0.503945 0.047 Uiso 1 1 calc R U . . .
H36B H 0.495414 0.804037 0.537320 0.047 Uiso 1 1 calc R U . . .
H36C H 0.480267 0.823807 0.463091 0.047 Uiso 1 1 calc R U . . .
C37 C 0.53051(7) 0.69338(15) 0.45728(12) 0.0261(6) Uani 1 1 d . . . . .
H37A H 0.510405 0.687509 0.421701 0.039 Uiso 1 1 calc R U . . .
H37B H 0.523049 0.663172 0.496201 0.039 Uiso 1 1 calc R U . . .
H37C H 0.553917 0.667804 0.443843 0.039 Uiso 1 1 calc R U . . .
C38 C 0.62430(6) 0.82403(13) 0.61065(11) 0.0142(4) Uani 1 1 d . . . . .
H38A H 0.646420 0.844634 0.588707 0.017 Uiso 1 1 calc R U . . .
H38B H 0.634073 0.792627 0.650692 0.017 Uiso 1 1 calc R U . . .
C39 C 0.62361(6) 0.94283(13) 0.71439(11) 0.0149(4) Uani 1 1 d . . . . .
C40 C 0.65895(7) 0.91010(15) 0.73672(11) 0.0208(5) Uani 1 1 d . . . . .
H40 H 0.672466 0.875231 0.708453 0.025 Uiso 1 1 calc R U . . .
C41 C 0.67472(7) 0.92744(15) 0.79933(12) 0.0232(5) Uani 1 1 d . . . . .
H41 H 0.698940 0.904764 0.813577 0.028 Uiso 1 1 calc R U . . .
C42 C 0.65547(7) 0.97743(16) 0.84108(12) 0.0260(6) Uani 1 1 d . . . . .
H42 H 0.666178 0.988596 0.884293 0.031 Uiso 1 1 calc R U . . .
C43 C 0.62060(7) 1.01120(18) 0.81993(13) 0.0313(6) Uani 1 1 d . . . . .
H43 H 0.607355 1.046420 0.848366 0.038 Uiso 1 1 calc R U . . .
C44 C 0.60489(7) 0.99384(16) 0.75735(12) 0.0247(5) Uani 1 1 d . . . . .
H44 H 0.580776 1.017255 0.743333 0.030 Uiso 1 1 calc R U . . .
C45 C 0.61642(7) 1.00332(13) 0.58277(11) 0.0171(5) Uani 1 1 d . . . . .
C46 C 0.65275(7) 1.03834(14) 0.59306(12) 0.0212(5) Uani 1 1 d . . . . .
H46 H 0.669044 1.019940 0.629614 0.025 Uiso 1 1 calc R U . . .
C47 C 0.66526(8) 1.09968(15) 0.55046(13) 0.0259(6) Uani 1 1 d . . . . .
H47 H 0.689904 1.123651 0.558259 0.031 Uiso 1 1 calc R U . . .
C48 C 0.64204(8) 1.12602(15) 0.49679(12) 0.0273(6) Uani 1 1 d . . . . .
H48 H 0.650929 1.167056 0.467111 0.033 Uiso 1 1 calc R U . . .
C49 C 0.60604(8) 1.09299(15) 0.48616(12) 0.0299(6) Uani 1 1 d . . . . .
H49 H 0.589935 1.111810 0.449506 0.036 Uiso 1 1 calc R U . . .
C50 C 0.59317(7) 1.03185(14) 0.52920(11) 0.0221(5) Uani 1 1 d . . . . .
H50 H 0.568214 1.009488 0.521782 0.026 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.3496 2.7654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A C2A C3A 114(4) . . ?
C1A C2A H2AA 108.8 . . ?
C3A C2A H2AA 108.8 . . ?
C1A C2A H2AB 108.8 . . ?
C3A C2A H2AB 108.8 . . ?
H2AA C2A H2AB 107.7 . . ?
C4A C3A C2A 114(4) . . ?
C4A C3A H3AA 108.8 . . ?
C2A C3A H3AA 108.8 . . ?
C4A C3A H3AB 108.8 . . ?
C2A C3A H3AB 108.8 . . ?
H3AA C3A H3AB 107.7 . . ?
C3A C4A C5A 114(4) . . ?
C3A C4A H4AA 108.8 . . ?
C5A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
H4AA C4A H4AB 107.7 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C5B O1B C2B 110.7(11) . . ?
O1B C2B C3B 106.3(9) . . ?
O1B C2B H2BA 110.5 . . ?
C3B C2B H2BA 110.5 . . ?
O1B C2B H2BB 110.5 . . ?
C3B C2B H2BB 110.5 . . ?
H2BA C2B H2BB 108.7 . . ?
C2B C3B C4B 101.2(11) . . ?
C2B C3B H3BA 111.5 . . ?
C4B C3B H3BA 111.5 . . ?
C2B C3B H3BB 111.5 . . ?
C4B C3B H3BB 111.5 . . ?
H3BA C3B H3BB 109.4 . . ?
C5B C4B C3B 101.2(11) . . ?
C5B C4B H4BA 111.5 . . ?
C3B C4B H4BA 111.5 . . ?
C5B C4B H4BB 111.5 . . ?
C3B C4B H4BB 111.5 . . ?
H4BA C4B H4BB 109.4 . . ?
O1B C5B C4B 105.4(10) . . ?
O1B C5B H5BA 110.7 . . ?
C4B C5B H5BA 110.7 . . ?
O1B C5B H5BB 110.7 . . ?
C4B C5B H5BB 110.7 . . ?
H5BA C5B H5BB 108.8 . . ?
N5 Tb1 N1 105.71(6) . . ?
N5 Tb1 N4 59.97(6) . . ?
N1 Tb1 N4 111.68(6) . . ?
N5 Tb1 N2 112.19(6) . . ?
N1 Tb1 N2 59.69(6) . . ?
N4 Tb1 N2 167.73(6) . . ?
N5 Tb1 Cl1 98.56(5) . . ?
N1 Tb1 Cl1 153.64(4) . . ?
N4 Tb1 Cl1 89.23(5) . . ?
N2 Tb1 Cl1 101.71(4) . . ?
N5 Tb1 S2 30.39(4) . . ?
N1 Tb1 S2 117.47(4) . . ?
N4 Tb1 S2 30.60(4) . . ?
N2 Tb1 S2 142.58(4) . . ?
Cl1 Tb1 S2 88.746(19) . . ?
N5 Tb1 S1 118.97(4) . . ?
N1 Tb1 S1 30.43(4) . . ?
N4 Tb1 S1 141.98(4) . . ?
N2 Tb1 S1 30.78(4) . . ?
Cl1 Tb1 S1 126.095(16) . . ?
S2 Tb1 S1 142.340(16) . . ?
N5 Tb1 P1 171.62(4) . . ?
N1 Tb1 P1 66.60(4) . . ?
N4 Tb1 P1 118.73(4) . . ?
N2 Tb1 P1 67.47(4) . . ?
Cl1 Tb1 P1 89.635(18) . . ?
S2 Tb1 P1 149.302(16) . . ?
S1 Tb1 P1 56.169(16) . . ?
N1 C1 C3 116.26(17) . . ?
N1 C1 C4 105.60(17) . . ?
C3 C1 C4 107.92(18) . . ?
N1 C1 C2 108.85(17) . . ?
C3 C1 C2 109.79(18) . . ?
C4 C1 C2 108.07(18) . . ?
N3 S1 N1 124.59(10) . . ?
N3 S1 N2 124.79(10) . . ?
N1 S1 N2 95.26(9) . . ?
N3 S1 C13 98.89(10) . . ?
N1 S1 C13 104.61(10) . . ?
N2 S1 C13 106.54(10) . . ?
N3 S1 Tb1 161.24(7) . . ?
N1 S1 Tb1 48.13(6) . . ?
N2 S1 Tb1 50.04(6) . . ?
C13 S1 Tb1 99.81(7) . . ?
C20 P1 C14 99.38(10) . . ?
C20 P1 C13 102.61(10) . . ?
C14 P1 C13 104.08(10) . . ?
C20 P1 Tb1 125.38(7) . . ?
C14 P1 Tb1 125.93(7) . . ?
C13 P1 Tb1 94.80(7) . . ?
C1 N1 S1 125.54(14) . . ?
C1 N1 Tb1 131.45(13) . . ?
S1 N1 Tb1 101.44(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 S2 N5 123.07(10) . . ?
N6 S2 N4 123.72(10) . . ?
N5 S2 N4 93.98(9) . . ?
N6 S2 C38 100.11(10) . . ?
N5 S2 C38 105.53(10) . . ?
N4 S2 C38 109.34(10) . . ?
N6 S2 Tb1 154.64(7) . . ?
N5 S2 Tb1 47.18(6) . . ?
N4 S2 Tb1 48.70(6) . . ?
C38 S2 Tb1 105.15(7) . . ?
C39 P2 C45 101.81(10) . . ?
C39 P2 C38 99.20(10) . . ?
C45 P2 C38 99.88(10) . . ?
C5 N2 S1 122.58(14) . . ?
C5 N2 Tb1 136.68(13) . . ?
S1 N2 Tb1 99.18(8) . . ?
C9 N3 S1 132.76(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 N4 S2 125.58(14) . . ?
C26 N4 Tb1 129.14(13) . . ?
S2 N4 Tb1 100.70(8) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 N5 S2 125.70(14) . . ?
C30 N5 Tb1 129.07(13) . . ?
S2 N5 Tb1 102.43(8) . . ?
N2 C5 C6 106.37(17) . . ?
N2 C5 C7 110.53(17) . . ?
C6 C5 C7 107.84(18) . . ?
N2 C5 C8 114.66(18) . . ?
C6 C5 C8 107.90(18) . . ?
C7 C5 C8 109.27(18) . . ?
C34 N6 S2 130.43(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 115.10(18) . . ?
N3 C9 C11 106.72(18) . . ?
C10 C9 C11 110.32(19) . . ?
N3 C9 C12 107.81(18) . . ?
C10 C9 C12 109.42(19) . . ?
C11 C9 C12 107.13(19) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 109.22(11) . . ?
S1 C13 H13A 109.8 . . ?
P1 C13 H13A 109.8 . . ?
S1 C13 H13B 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 P1 125.79(18) . . ?
C19 C14 P1 115.73(18) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.0(2) . . ?
C21 C20 P1 118.90(17) . . ?
C25 C20 P1 122.06(18) . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
N4 C26 C28 115.45(18) . . ?
N4 C26 C29 111.80(18) . . ?
C28 C26 C29 108.55(19) . . ?
N4 C26 C27 104.27(17) . . ?
C28 C26 C27 107.99(18) . . ?
C29 C26 C27 108.45(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C32 117.75(18) . . ?
N5 C30 C33 106.38(18) . . ?
C32 C30 C33 109.1(2) . . ?
N5 C30 C31 106.56(18) . . ?
C32 C30 C31 107.41(19) . . ?
C33 C30 C31 109.5(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C36 106.1(2) . . ?
N6 C34 C35 108.39(18) . . ?
C36 C34 C35 107.9(2) . . ?
N6 C34 C37 114.61(18) . . ?
C36 C34 C37 111.2(2) . . ?
C35 C34 C37 108.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 P2 115.85(11) . . ?
S2 C38 H38A 108.3 . . ?
P2 C38 H38A 108.3 . . ?
S2 C38 H38B 108.3 . . ?
P2 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 117.5(2) . . ?
C44 C39 P2 115.75(17) . . ?
C40 C39 P2 126.67(17) . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.5(2) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C50 C45 C46 118.4(2) . . ?
C50 C45 P2 117.55(18) . . ?
C46 C45 P2 124.04(18) . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.7(2) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
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
C1A C2A 1.51(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.51(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.51(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.51(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C5B 1.419(13) . ?
O1B C2B 1.428(13) . ?
C2B C3B 1.516(18) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.543(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.52(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
Tb1 N5 2.3259(17) . ?
Tb1 N1 2.3568(17) . ?
Tb1 N4 2.3676(17) . ?
Tb1 N2 2.4085(18) . ?
Tb1 Cl1 2.6174(7) . ?
Tb1 S2 3.0966(6) . ?
Tb1 S1 3.1018(6) . ?
Tb1 P1 3.2291(6) . ?
C1 N1 1.495(3) . ?
C1 C3 1.531(3) . ?
C1 C4 1.531(3) . ?
C1 C2 1.535(3) . ?
S1 N3 1.5133(18) . ?
S1 N1 1.6027(18) . ?
S1 N2 1.6077(18) . ?
S1 C13 1.814(2) . ?
P1 C20 1.834(2) . ?
P1 C14 1.838(2) . ?
P1 C13 1.845(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 N6 1.5182(18) . ?
S2 N5 1.6042(18) . ?
S2 N4 1.6042(17) . ?
S2 C38 1.815(2) . ?
P2 C39 1.831(2) . ?
P2 C45 1.838(2) . ?
P2 C38 1.857(2) . ?
N2 C5 1.506(3) . ?
N3 C9 1.484(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C26 1.496(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C30 1.497(3) . ?
C5 C6 1.526(3) . ?
C5 C7 1.532(3) . ?
C5 C8 1.536(3) . ?
N6 C34 1.484(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.528(3) . ?
C9 C11 1.532(3) . ?
C9 C12 1.533(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C25 1.400(3) . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.523(3) . ?
C26 C29 1.527(3) . ?
C26 C27 1.534(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C32 1.527(3) . ?
C30 C33 1.528(3) . ?
C30 C31 1.529(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.528(3) . ?
C34 C35 1.530(3) . ?
C34 C37 1.534(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.391(3) . ?
C39 C40 1.392(3) . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.388(3) . ?
C45 C46 1.397(3) . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
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
C1A C2A C3A C4A 172(7) . . . . ?
C2A C3A C4A C5A -171(7) . . . . ?
C5B O1B C2B C3B 10(2) . . . . ?
O1B C2B C3B C4B -30(2) . . . . ?
C2B C3B C4B C5B 37.8(16) . . . . ?
C2B O1B C5B C4B 16(2) . . . . ?
C3B C4B C5B O1B -33.5(19) . . . . ?
C3 C1 N1 S1 23.0(3) . . . . ?
C4 C1 N1 S1 142.61(16) . . . . ?
C2 C1 N1 S1 -101.6(2) . . . . ?
C3 C1 N1 Tb1 -139.91(16) . . . . ?
C4 C1 N1 Tb1 -20.3(2) . . . . ?
C2 C1 N1 Tb1 95.5(2) . . . . ?
N3 S1 N1 C1 35.1(2) . . . . ?
N2 S1 N1 C1 174.52(17) . . . . ?
C13 S1 N1 C1 -76.86(18) . . . . ?
Tb1 S1 N1 C1 -167.0(2) . . . . ?
N3 S1 N1 Tb1 -157.89(9) . . . . ?
N2 S1 N1 Tb1 -18.47(9) . . . . ?
C13 S1 N1 Tb1 90.16(9) . . . . ?
N3 S1 N2 C5 -34.8(2) . . . . ?
N1 S1 N2 C5 -174.14(16) . . . . ?
C13 S1 N2 C5 78.91(18) . . . . ?
Tb1 S1 N2 C5 167.9(2) . . . . ?
N3 S1 N2 Tb1 157.23(9) . . . . ?
N1 S1 N2 Tb1 17.93(9) . . . . ?
C13 S1 N2 Tb1 -89.03(9) . . . . ?
N1 S1 N3 C9 59.3(2) . . . . ?
N2 S1 N3 C9 -68.6(2) . . . . ?
C13 S1 N3 C9 174.1(2) . . . . ?
Tb1 S1 N3 C9 -1.3(4) . . . . ?
N6 S2 N4 C26 -53.1(2) . . . . ?
N5 S2 N4 C26 172.19(17) . . . . ?
C38 S2 N4 C26 64.21(19) . . . . ?
Tb1 S2 N4 C26 157.7(2) . . . . ?
N6 S2 N4 Tb1 149.29(9) . . . . ?
N5 S2 N4 Tb1 14.53(9) . . . . ?
C38 S2 N4 Tb1 -93.45(9) . . . . ?
N6 S2 N5 C30 47.5(2) . . . . ?
N4 S2 N5 C30 -177.28(17) . . . . ?
C38 S2 N5 C30 -65.94(19) . . . . ?
Tb1 S2 N5 C30 -162.4(2) . . . . ?
N6 S2 N5 Tb1 -150.08(9) . . . . ?
N4 S2 N5 Tb1 -14.89(9) . . . . ?
C38 S2 N5 Tb1 96.45(9) . . . . ?
S1 N2 C5 C6 -153.78(15) . . . . ?
Tb1 N2 C5 C6 8.7(3) . . . . ?
S1 N2 C5 C7 89.4(2) . . . . ?
Tb1 N2 C5 C7 -108.1(2) . . . . ?
S1 N2 C5 C8 -34.6(2) . . . . ?
Tb1 N2 C5 C8 127.88(18) . . . . ?
N5 S2 N6 C34 61.5(2) . . . . ?
N4 S2 N6 C34 -60.8(2) . . . . ?
C38 S2 N6 C34 177.7(2) . . . . ?
Tb1 S2 N6 C34 2.8(3) . . . . ?
S1 N3 C9 C10 5.9(3) . . . . ?
S1 N3 C9 C11 128.6(2) . . . . ?
S1 N3 C9 C12 -116.6(2) . . . . ?
N3 S1 C13 P1 -179.21(12) . . . . ?
N1 S1 C13 P1 -49.82(13) . . . . ?
N2 S1 C13 P1 50.33(13) . . . . ?
Tb1 S1 C13 P1 -0.73(11) . . . . ?
C20 P1 C13 S1 -127.20(12) . . . . ?
C14 P1 C13 S1 129.60(12) . . . . ?
Tb1 P1 C13 S1 0.69(11) . . . . ?
C20 P1 C14 C15 -96.6(2) . . . . ?
C13 P1 C14 C15 9.1(2) . . . . ?
Tb1 P1 C14 C15 115.82(19) . . . . ?
C20 P1 C14 C19 79.83(19) . . . . ?
C13 P1 C14 C19 -174.53(17) . . . . ?
Tb1 P1 C14 C19 -67.77(19) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
P1 C14 C15 C16 176.73(19) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C14 0.0(4) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
P1 C14 C19 C18 -176.83(19) . . . . ?
C14 P1 C20 C21 -129.47(19) . . . . ?
C13 P1 C20 C21 123.70(18) . . . . ?
Tb1 P1 C20 C21 18.4(2) . . . . ?
C14 P1 C20 C25 48.7(2) . . . . ?
C13 P1 C20 C25 -58.1(2) . . . . ?
Tb1 P1 C20 C25 -163.40(16) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?
P1 C20 C21 C22 178.09(18) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C20 0.7(4) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
P1 C20 C25 C24 -178.66(18) . . . . ?
S2 N4 C26 C28 -40.6(3) . . . . ?
Tb1 N4 C26 C28 110.60(19) . . . . ?
S2 N4 C26 C29 84.1(2) . . . . ?
Tb1 N4 C26 C29 -124.66(17) . . . . ?
S2 N4 C26 C27 -158.91(15) . . . . ?
Tb1 N4 C26 C27 -7.7(2) . . . . ?
S2 N5 C30 C32 0.0(3) . . . . ?
Tb1 N5 C30 C32 -157.63(16) . . . . ?
S2 N5 C30 C33 -122.7(2) . . . . ?
Tb1 N5 C30 C33 79.7(2) . . . . ?
S2 N5 C30 C31 120.6(2) . . . . ?
Tb1 N5 C30 C31 -37.0(2) . . . . ?
S2 N6 C34 C36 134.29(19) . . . . ?
S2 N6 C34 C35 -110.0(2) . . . . ?
S2 N6 C34 C37 11.2(3) . . . . ?
N6 S2 C38 P2 25.00(15) . . . . ?
N5 S2 C38 P2 153.66(12) . . . . ?
N4 S2 C38 P2 -106.32(13) . . . . ?
Tb1 S2 C38 P2 -157.30(10) . . . . ?
C39 P2 C38 S2 152.39(12) . . . . ?
C45 P2 C38 S2 -103.80(13) . . . . ?
C45 P2 C39 C44 97.17(19) . . . . ?
C38 P2 C39 C44 -160.63(18) . . . . ?
C45 P2 C39 C40 -86.9(2) . . . . ?
C38 P2 C39 C40 15.3(2) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?
P2 C39 C40 C41 -175.63(18) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 0.9(4) . . . . ?
C42 C43 C44 C39 -0.3(4) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
P2 C39 C44 C43 176.0(2) . . . . ?
C39 P2 C45 C50 -152.32(18) . . . . ?
C38 P2 C45 C50 106.02(18) . . . . ?
C39 P2 C45 C46 28.4(2) . . . . ?
C38 P2 C45 C46 -73.2(2) . . . . ?
C50 C45 C46 C47 -0.4(3) . . . . ?
P2 C45 C46 C47 178.84(18) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C46 C47 C48 C49 1.5(4) . . . . ?
C47 C48 C49 C50 -0.9(4) . . . . ?
C46 C45 C50 C49 1.0(3) . . . . ?
P2 C45 C50 C49 -178.29(18) . . . . ?
C48 C49 C50 C45 -0.4(4) . . . . ?
