#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:54:22 +0300 (Sun, 05 May 2024) $
#$Revision: 291631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715455.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_7715455
loop_
_publ_author_name
'Shukla, Pooja'
'Tarannum, Ibtesham'
'Roy, Soumalya'
'Rajput, Amit'
'Lama, Prem'
'Singh, Saurabh Kumar'
'Kłak, Julia'
'Lee, Junseong'
'Das, Sourav'
_publ_section_title
;
 Effect of diamagnetic Zn(II) ions on the SMM properties of a series of
 trinuclear ZnDy₂ and tetranuclear Zn₂Dy₂
 (LnIII = Dy, Tb, Gd) complexes: combined experimental and
 theoretical studies.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7053
_journal_page_last               7066
_journal_paper_doi               10.1039/d4dt00417e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H42 N4 O10 Tb Zn2, N O3'
_chemical_formula_sum            'C42 H42 N5 O13 Tb Zn2'
_chemical_formula_weight         1114.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.113(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9571(9)
_cell_length_b                   20.8492(16)
_cell_length_c                   18.1968(15)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.75
_cell_volume                     4358.2(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.275
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8672.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.493
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0471
_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)+(0.0679P)²+30.2346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6933
_reflns_number_total             8098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00417e2.cif
_cod_data_source_block           16dece_0m
_cod_depositor_comments
'Adding full bibliography for 7715451--7715456.cif.'
_cod_database_code               7715455
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.046) H9(0.075) H1A(0.024) H1B(0.024) H19A(0.023)
 H19B(0.023) H3(0.023) H6(0.021) H16(0.023) H21(0.023) H27(0.02) H9A(0.019)
 H15(0.021) H30(0.026) H33(0.03) H5A(0.042) H5B(0.042) H5C(0.042) H17(0.022)
 H31(0.03) H24(0.023) H34(0.031) H35(0.029) H29(0.025) H23A(0.046) H23B(0.046)
 H23C(0.046) H13(0.029) H11(0.027) H40A(0.042) H40B(0.042) H40C(0.042)
 H38A(0.057) H38B(0.057) H38C(0.057) H12(0.033) H41A(0.085) H41B(0.085)
 H41C(0.085) H0AA(0.075) H0AB(0.075) H0AC(0.075)
 Fixed X: H1A(0.639193) H1B(0.676683) H19A(0.694519) H19B(0.753637)
 H3(0.437833) H6(0.222782) H16(0.680484) H21(0.500748) H27(0.339949)
 H9A(0.281785) H15(0.487661) H30(0.203693) H33(0.525289) H5A(0.197835)
 H5B(0.144467) H5C(0.2332) H17(0.730793) H31(0.325985) H24(0.287344)
 H34(0.709219) H35(0.761678) H29(0.267496) H23A(0.308272) H23B(0.215322)
 H23C(0.255153) H13(0.275717) H11(0.205816) H40A(0.835466) H40B(0.929603)
 H40C(0.924653) H38A(0.978091) H38B(1.041501) H38C(0.949515) H12(0.144119)
 H41A(1.024034) H41B(1.044798) H41C(0.92076) H0AA(1.091427) H0AB(1.067662)
 H0AC(1.116376)
 Fixed Y: H1A(0.613625) H1B(0.68487) H19A(0.785028) H19B(0.719696)
 H3(0.592344) H6(0.69725) H16(0.99823) H21(0.777407) H27(0.56419) H9A(0.779512)
 H15(1.022622) H30(0.398702) H33(0.336269) H5A(0.601203) H5B(0.605096)
 H5C(0.550568) H17(0.919026) H31(0.344465) H24(0.639688) H34(0.377909)
 H35(0.469875) H29(0.492195) H23A(0.748152) H23B(0.712093) H23C(0.781413)
 H13(0.996718) H11(0.858437) H40A(0.947134) H40B(0.893695) H40C(0.931308)
 H38A(0.546599) H38B(0.526969) H38C(0.480782) H12(0.93828) H41A(0.82069)
 H41B(0.796876) H41C(0.81993) H0AA(0.648145) H0AB(0.653751) H0AC(0.712813)
 Fixed Z: H1A(0.248885) H1B(0.270235) H19A(0.62701) H19B(0.616527)
 H3(0.221181) H6(0.303675) H16(0.658839) H21(0.626705) H27(0.446504)
 H9A(0.384993) H15(0.641028) H30(0.311323) H33(0.231478) H5A(0.160139)
 H5B(0.229571) H5C(0.226235) H17(0.584181) H31(0.256319) H24(0.516421)
 H34(0.24971) H35(0.323633) H29(0.382258) H23A(0.657948) H23B(0.593332)
 H23C(0.578654) H13(0.573711) H11(0.413299) H40A(0.352819) H40B(0.358091)
 H40C(0.43172) H38A(0.633628) H38B(0.572296) H38C(0.59087) H12(0.483179)
 H41A(0.549046) H41B(0.63349) H41C(0.586521) H0AA(0.386633) H0AB(0.46689)
 H0AC(0.432219)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.78829(3) 0.70559(2) 0.44973(2) 0.01731(11) Uani 1 1 d D . . . .
Zn1 Zn 0.60411(6) 0.82420(3) 0.45010(4) 0.01344(17) Uani 1 1 d . . . . .
Zn2 Zn 0.64871(6) 0.56575(3) 0.41985(4) 0.01536(17) Uani 1 1 d . . . . .
O3 O 0.7225(4) 0.7757(2) 0.5257(2) 0.0156(9) Uani 1 1 d . . . . .
O2 O 0.5979(4) 0.7485(2) 0.3735(2) 0.0165(9) Uani 1 1 d . . . . .
O4 O 0.6465(4) 0.6440(2) 0.4936(2) 0.0169(9) Uani 1 1 d . . . . .
O1 O 0.7141(4) 0.6264(2) 0.3590(2) 0.0186(9) Uani 1 1 d . . . . .
O6 O 0.6990(4) 0.8837(2) 0.4055(2) 0.0166(9) Uani 1 1 d . . . . .
O7 O 0.7853(4) 0.5229(2) 0.4936(3) 0.0229(10) Uani 1 1 d . . . . .
O8 O 0.8881(4) 0.6139(2) 0.5086(3) 0.0241(10) Uani 1 1 d . . . . .
O10 O 0.9614(4) 0.7334(2) 0.5562(3) 0.0304(12) Uani 1 1 d D . . . .
H10 H 0.991(5) 0.7081(11) 0.5940(19) 0.046 Uiso 1 1 d DR . . . .
N2 N 0.5739(4) 0.8939(2) 0.5278(3) 0.0142(10) Uani 1 1 d . . . . .
N4 N 0.6143(5) 0.4838(2) 0.3471(3) 0.0184(11) Uani 1 1 d . . . . .
O5 O 0.8300(4) 0.8074(2) 0.4062(3) 0.0258(11) Uani 1 1 d . . . . .
N1 N 0.4250(4) 0.8226(2) 0.4232(3) 0.0133(10) Uani 1 1 d . . . . .
N3 N 0.4794(5) 0.5461(2) 0.4181(3) 0.0153(11) Uani 1 1 d . . . . .
O9 O 0.9387(6) 0.6989(3) 0.3811(4) 0.0502(14) Uani 1 1 d D . . . .
H9 H 0.9252(19) 0.683(3) 0.3354(12) 0.075 Uiso 1 1 d DR . . . .
C2 C 0.5207(6) 0.6626(3) 0.2894(3) 0.0172(13) Uani 1 1 d . . . . .
C26 C 0.5602(6) 0.6645(3) 0.5194(3) 0.0156(13) Uani 1 1 d . . . . .
C1 C 0.6424(6) 0.6471(3) 0.2864(4) 0.0203(14) Uani 1 1 d . . . . .
H1A H 0.639193 0.613625 0.248885 0.024 Uiso 1 1 calc R . . . .
H1B H 0.676683 0.684870 0.270235 0.024 Uiso 1 1 calc R . . . .
C19 C 0.6948(6) 0.7506(3) 0.5913(3) 0.0188(13) Uani 1 1 d . . . . .
H19A H 0.694519 0.785028 0.627010 0.023 Uiso 1 1 calc R . . . .
H19B H 0.753637 0.719696 0.616527 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3912(6) 0.7281(3) 0.3400(3) 0.0157(13) Uani 1 1 d . . . . .
C3 C 0.4259(6) 0.6261(3) 0.2515(3) 0.0189(13) Uani 1 1 d . . . . .
H3 H 0.437833 0.592344 0.221181 0.023 Uiso 1 1 calc R . . . .
C32 C 0.4663(6) 0.4040(3) 0.2930(3) 0.0202(14) Uani 1 1 d . . . . .
C8 C 0.5046(6) 0.7153(3) 0.3364(3) 0.0159(13) Uani 1 1 d . . . . .
C20 C 0.5770(6) 0.7185(3) 0.5686(3) 0.0162(13) Uani 1 1 d . . . . .
C6 C 0.2973(6) 0.6883(3) 0.3000(3) 0.0176(13) Uani 1 1 d . . . . .
H6 H 0.222782 0.697250 0.303675 0.021 Uiso 1 1 calc R . . . .
N5 N 1.0175(7) 0.6960(4) 0.7514(4) 0.0434(18) Uani 1 1 d D . . . .
C36 C 0.5040(6) 0.4596(3) 0.3364(3) 0.0161(13) Uani 1 1 d . . . . .
C16 C 0.6229(6) 0.9760(3) 0.6229(4) 0.0196(14) Uani 1 1 d . . . . .
H16 H 0.680484 0.998230 0.658839 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4872(6) 0.7418(3) 0.5947(3) 0.0191(14) Uani 1 1 d . . . . .
H21 H 0.500748 0.777407 0.626705 0.023 Uiso 1 1 calc R . . . .
C27 C 0.4156(6) 0.5788(3) 0.4531(3) 0.0169(13) Uani 1 1 d . . . . .
H27 H 0.339949 0.564190 0.446504 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3593(6) 0.7787(3) 0.3844(3) 0.0158(13) Uani 1 1 d . . . . .
H9A H 0.281785 0.779512 0.384993 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3127(6) 0.6374(3) 0.2565(3) 0.0180(13) Uani 1 1 d . . . . .
C15 C 0.5087(6) 0.9898(3) 0.6129(3) 0.0174(13) Uani 1 1 d . . . . .
H15 H 0.487661 1.022622 0.641028 0.021 Uiso 1 1 calc R . . . .
C25 C 0.4494(6) 0.6348(3) 0.5009(3) 0.0160(13) Uani 1 1 d . . . . .
C30 C 0.2791(6) 0.4135(3) 0.3174(4) 0.0219(14) Uani 1 1 d . . . . .
H30 H 0.203693 0.398702 0.311323 0.026 Uiso 1 1 calc R . . . .
C28 C 0.4289(6) 0.4919(3) 0.3726(3) 0.0179(13) Uani 1 1 d . . . . .
C33 C 0.5470(7) 0.3733(3) 0.2604(4) 0.0252(16) Uani 1 1 d . . . . .
H33 H 0.525289 0.336269 0.231478 0.030 Uiso 1 1 calc R . . . .
C5 C 0.2129(6) 0.5946(3) 0.2142(4) 0.0278(16) Uani 1 1 d . . . . .
H5A H 0.197835 0.601203 0.160139 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.144467 0.605096 0.229571 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.233200 0.550568 0.226235 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.6524(6) 0.9277(3) 0.5781(3) 0.0180(13) Uani 1 1 d . . . . .
H17 H 0.730793 0.919026 0.584181 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4589(5) 0.9057(3) 0.5173(3) 0.0141(12) Uani 1 1 d . . . . .
C39 C 0.7958(6) 0.8639(3) 0.3997(3) 0.0180(13) Uani 1 1 d . . . . .
C31 C 0.3517(7) 0.3815(3) 0.2845(4) 0.0246(15) Uani 1 1 d . . . . .
H31 H 0.325985 0.344465 0.256319 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3767(5) 0.8692(3) 0.4626(3) 0.0144(12) Uani 1 1 d . . . . .
C24 C 0.3594(6) 0.6600(3) 0.5292(4) 0.0191(13) Uani 1 1 d . . . . .
H24 H 0.287344 0.639688 0.516421 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6562(7) 0.3977(3) 0.2713(4) 0.0260(16) Uani 1 1 d . . . . .
H34 H 0.709219 0.377909 0.249710 0.031 Uiso 1 1 calc R . . . .
C37 C 0.8744(6) 0.5566(3) 0.5244(4) 0.0217(14) Uani 1 1 d . . . . .
C35 C 0.6869(7) 0.4535(3) 0.3158(4) 0.0239(15) Uani 1 1 d . . . . .
H35 H 0.761678 0.469875 0.323633 0.029 Uiso 1 1 calc R . . . .
C29 C 0.3185(6) 0.4699(3) 0.3611(4) 0.0212(14) Uani 1 1 d . . . . .
H29 H 0.267496 0.492195 0.382258 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3751(6) 0.7135(3) 0.5748(4) 0.0201(14) Uani 1 1 d . . . . .
C14 C 0.4219(6) 0.9546(3) 0.5601(3) 0.0168(13) Uani 1 1 d . . . . .
C23 C 0.2799(7) 0.7413(4) 0.6038(4) 0.0306(17) Uani 1 1 d . . . . .
H23A H 0.308272 0.748152 0.657948 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.215322 0.712093 0.593332 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.255153 0.781413 0.578654 0.046 Uiso 1 1 calc GR . . . .
O11 O 1.0246(10) 0.6661(4) 0.6964(6) 0.101(3) Uani 1 1 d . . . . .
C13 C 0.3020(6) 0.9654(3) 0.5461(4) 0.0238(15) Uani 1 1 d . . . . .
H13 H 0.275717 0.996718 0.573711 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2604(6) 0.8818(3) 0.4499(4) 0.0226(14) Uani 1 1 d . . . . .
H11 H 0.205816 0.858437 0.413299 0.027 Uiso 1 1 calc R . . . .
C40 C 0.8790(6) 0.9136(3) 0.3842(5) 0.0277(16) Uani 1 1 d . . . . .
H40A H 0.835466 0.947134 0.352819 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.929603 0.893695 0.358091 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.924653 0.931308 0.431720 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.9695(7) 0.5248(4) 0.5859(5) 0.0380(19) Uani 1 1 d . . . . .
H38A H 0.978091 0.546599 0.633628 0.057 Uiso 1 1 calc GR . . . .
H38B H 1.041501 0.526969 0.572296 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.949515 0.480782 0.590870 0.057 Uiso 1 1 calc GR . . . .
O13 O 1.0640(10) 0.6950(8) 0.8182(6) 0.153(4) Uani 1 1 d D . . . .
C12 C 0.2233(6) 0.9302(3) 0.4921(4) 0.0272(16) Uani 1 1 d . . . . .
H12 H 0.144119 0.938280 0.483179 0.033 Uiso 1 1 calc R . . . .
C41 C 0.9902(8) 0.7982(4) 0.5836(7) 0.057(3) Uani 1 1 d D . . . .
H41A H 1.024034 0.820690 0.549046 0.085 Uiso 1 1 calc GR . . . .
H41B H 1.044798 0.796876 0.633490 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.920760 0.819930 0.586521 0.085 Uiso 1 1 calc GR . . . .
O12 O 0.9470(10) 0.7364(8) 0.7377(6) 0.153(4) Uani 1 1 d D . . . .
C0AA C 1.0658(8) 0.6762(5) 0.4205(6) 0.0502(14) Uani 1 1 d D . . . .
H0AA H 1.091427 0.648145 0.386633 0.075 Uiso 1 1 calc GR . . . .
H0AB H 1.067662 0.653751 0.466890 0.075 Uiso 1 1 calc GR . . . .
H0AC H 1.116376 0.712813 0.432219 0.075 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
Zn1 Tb1 Zn2 110.53(2) . . ?
O3 Tb1 Zn1 35.36(10) . . ?
O3 Tb1 Zn2 114.56(11) . . ?
O3 Tb1 O2 72.10(14) . . ?
O3 Tb1 O4 75.63(15) . . ?
O3 Tb1 O1 138.71(15) . . ?
O3 Tb1 O8 117.30(16) . . ?
O3 Tb1 O10 74.45(16) . . ?
O3 Tb1 O5 76.72(16) . . ?
O3 Tb1 O9 139.67(19) . . ?
O2 Tb1 Zn1 39.15(9) . . ?
O2 Tb1 Zn2 83.35(10) . . ?
O4 Tb1 Zn1 82.50(10) . . ?
O4 Tb1 Zn2 39.38(10) . . ?
O4 Tb1 O2 76.09(14) . . ?
O4 Tb1 O10 111.96(16) . . ?
O4 Tb1 O9 144.17(18) . . ?
O1 Tb1 Zn1 114.07(11) . . ?
O1 Tb1 Zn2 35.75(11) . . ?
O1 Tb1 O2 75.49(14) . . ?
O1 Tb1 O4 72.26(15) . . ?
O1 Tb1 O8 78.00(16) . . ?
O1 Tb1 O10 142.26(16) . . ?
O1 Tb1 O5 118.19(16) . . ?
O1 Tb1 O9 77.78(19) . . ?
O8 Tb1 Zn1 149.36(12) . . ?
O8 Tb1 Zn2 61.95(12) . . ?
O8 Tb1 O2 145.09(15) . . ?
O8 Tb1 O4 74.46(15) . . ?
O8 Tb1 O10 68.02(17) . . ?
O8 Tb1 O5 139.04(17) . . ?
O8 Tb1 O9 80.5(2) . . ?
O10 Tb1 Zn1 103.59(12) . . ?
O10 Tb1 Zn2 127.20(12) . . ?
O10 Tb1 O2 142.18(15) . . ?
O5 Tb1 Zn1 62.17(11) . . ?
O5 Tb1 Zn2 150.89(13) . . ?
O5 Tb1 O2 74.62(16) . . ?
O5 Tb1 O4 144.56(15) . . ?
O5 Tb1 O10 81.02(18) . . ?
O5 Tb1 O9 68.24(19) . . ?
O9 Tb1 Zn1 128.52(15) . . ?
O9 Tb1 Zn2 105.76(15) . . ?
O9 Tb1 O2 115.00(19) . . ?
O9 Tb1 O10 80.8(2) . . ?
O3 Zn1 Tb1 42.69(12) . . ?
O3 Zn1 O2 87.93(17) . . ?
O3 Zn1 O6 103.00(18) . . ?
O3 Zn1 N2 96.24(18) . . ?
O3 Zn1 N1 131.22(19) . . ?
O2 Zn1 Tb1 48.45(12) . . ?
O2 Zn1 N2 167.57(19) . . ?
O6 Zn1 Tb1 90.55(12) . . ?
O6 Zn1 O2 96.65(17) . . ?
O6 Zn1 N2 93.82(18) . . ?
O6 Zn1 N1 125.68(19) . . ?
N2 Zn1 Tb1 138.33(14) . . ?
N1 Zn1 Tb1 129.45(14) . . ?
N1 Zn1 O2 89.29(18) . . ?
N1 Zn1 N2 79.1(2) . . ?
O4 Zn2 Tb1 46.79(12) . . ?
O4 Zn2 N4 167.9(2) . . ?
O1 Zn2 Tb1 43.42(12) . . ?
O1 Zn2 O4 86.48(17) . . ?
O1 Zn2 O7 106.44(19) . . ?
O1 Zn2 N4 101.72(19) . . ?
O1 Zn2 N3 131.16(19) . . ?
O7 Zn2 Tb1 90.15(14) . . ?
O7 Zn2 O4 94.01(17) . . ?
O7 Zn2 N4 92.23(19) . . ?
O7 Zn2 N3 122.4(2) . . ?
N4 Zn2 Tb1 143.68(15) . . ?
N3 Zn2 Tb1 128.57(14) . . ?
N3 Zn2 O4 88.74(19) . . ?
N3 Zn2 N4 79.1(2) . . ?
Zn1 O3 Tb1 101.95(18) . . ?
C19 O3 Tb1 118.0(4) . . ?
C19 O3 Zn1 119.2(4) . . ?
Zn1 O2 Tb1 92.41(15) . . ?
C8 O2 Tb1 127.3(4) . . ?
C8 O2 Zn1 127.0(4) . . ?
Zn2 O4 Tb1 93.83(16) . . ?
C26 O4 Tb1 129.1(4) . . ?
C26 O4 Zn2 128.7(4) . . ?
Zn2 O1 Tb1 100.83(18) . . ?
C1 O1 Tb1 117.0(3) . . ?
C1 O1 Zn2 118.8(4) . . ?
C39 O6 Zn1 117.9(4) . . ?
C37 O7 Zn2 118.4(4) . . ?
C37 O8 Tb1 143.2(4) . . ?
Tb1 O10 H10 123.5(19) . . ?
C41 O10 Tb1 123.7(5) . . ?
C41 O10 H10 106.9(18) . . ?
C17 N2 Zn1 127.4(4) . . ?
C17 N2 C18 119.9(5) . . ?
C18 N2 Zn1 112.5(4) . . ?
C36 N4 Zn2 113.2(4) . . ?
C35 N4 Zn2 127.8(5) . . ?
C35 N4 C36 118.9(6) . . ?
C39 O5 Tb1 142.0(4) . . ?
C9 N1 Zn1 125.4(4) . . ?
C9 N1 C10 119.5(5) . . ?
C10 N1 Zn1 114.2(4) . . ?
C27 N3 Zn2 126.3(4) . . ?
C27 N3 C28 118.8(6) . . ?
C28 N3 Zn2 115.0(4) . . ?
Tb1 O9 H9 123(2) . . ?
C0AA O9 Tb1 122.6(5) . . ?
C0AA O9 H9 102.7(19) . . ?
C3 C2 C1 122.0(6) . . ?
C3 C2 C8 119.5(6) . . ?
C8 C2 C1 118.4(6) . . ?
O4 C26 C20 119.7(6) . . ?
O4 C26 C25 123.1(6) . . ?
C25 C26 C20 117.2(6) . . ?
O1 C1 C2 111.7(5) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 C20 110.5(5) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 C9 125.2(6) . . ?
C6 C7 C9 114.7(6) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(6) . . ?
C4 C3 H3 118.3 . . ?
C36 C32 C33 117.3(6) . . ?
C36 C32 C31 119.0(6) . . ?
C31 C32 C33 123.7(6) . . ?
O2 C8 C2 118.0(6) . . ?
O2 C8 C7 124.3(6) . . ?
C7 C8 C2 117.7(6) . . ?
C26 C20 C19 118.8(6) . . ?
C21 C20 C26 120.7(6) . . ?
C21 C20 C19 120.5(6) . . ?
C7 C6 H6 118.8 . . ?
C4 C6 C7 122.3(6) . . ?
C4 C6 H6 118.8 . . ?
O13 N5 O11 136.2(11) . . ?
O12 N5 O11 114.2(10) . . ?
O12 N5 O13 109.6(11) . . ?
N4 C36 C32 121.8(6) . . ?
N4 C36 C28 117.7(6) . . ?
C32 C36 C28 120.4(6) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(6) . . ?
C17 C16 H16 120.7 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.5(6) . . ?
C22 C21 H21 118.7 . . ?
N3 C27 H27 116.3 . . ?
N3 C27 C25 127.4(6) . . ?
C25 C27 H27 116.3 . . ?
N1 C9 C7 127.8(6) . . ?
N1 C9 H9A 116.1 . . ?
C7 C9 H9A 116.1 . . ?
C3 C4 C5 120.5(6) . . ?
C6 C4 C3 117.1(6) . . ?
C6 C4 C5 122.4(6) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C26 C25 C27 125.8(6) . . ?
C26 C25 C24 120.4(6) . . ?
C24 C25 C27 113.9(6) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C36 C28 N3 114.9(6) . . ?
C29 C28 N3 126.3(6) . . ?
C29 C28 C36 118.8(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C17 C16 122.8(6) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C10 118.7(5) . . ?
N2 C18 C14 120.7(6) . . ?
C10 C18 C14 120.6(6) . . ?
O6 C39 C40 117.2(6) . . ?
O5 C39 O6 126.1(6) . . ?
O5 C39 C40 116.8(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C18 C10 N1 115.0(5) . . ?
C11 C10 N1 125.5(6) . . ?
C11 C10 C18 119.4(6) . . ?
C25 C24 H24 119.0 . . ?
C22 C24 C25 122.1(6) . . ?
C22 C24 H24 119.0 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(7) . . ?
C35 C34 H34 120.7 . . ?
O7 C37 C38 116.9(6) . . ?
O8 C37 O7 125.1(6) . . ?
O8 C37 C38 118.0(6) . . ?
N4 C35 C34 123.0(7) . . ?
N4 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C21 C22 C23 120.4(6) . . ?
C24 C22 C21 117.1(6) . . ?
C24 C22 C23 122.5(6) . . ?
C15 C14 C18 117.5(6) . . ?
C13 C14 C15 124.3(6) . . ?
C13 C14 C18 118.2(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
O10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C0AA H0AA 109.5 . . ?
O9 C0AA H0AB 109.5 . . ?
O9 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
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 Zn1 3.3125(8) . ?
Tb1 Zn2 3.3283(8) . ?
Tb1 O3 2.296(4) . ?
Tb1 O2 2.481(4) . ?
Tb1 O4 2.431(4) . ?
Tb1 O1 2.329(4) . ?
Tb1 O8 2.349(5) . ?
Tb1 O10 2.480(5) . ?
Tb1 O5 2.367(5) . ?
Tb1 O9 2.461(6) . ?
Zn1 O3 1.960(4) . ?
Zn1 O2 2.093(4) . ?
Zn1 O6 1.999(4) . ?
Zn1 N2 2.127(5) . ?
Zn1 N1 2.061(5) . ?
Zn2 O4 2.116(4) . ?
Zn2 O1 1.980(4) . ?
Zn2 O7 2.013(5) . ?
Zn2 N4 2.130(5) . ?
Zn2 N3 2.056(5) . ?
O3 C19 1.423(7) . ?
O2 C8 1.328(8) . ?
O4 C26 1.319(8) . ?
O1 C1 1.427(8) . ?
O6 C39 1.261(8) . ?
O7 C37 1.269(8) . ?
O8 C37 1.250(8) . ?
O10 H10 0.861(10) . ?
O10 C41 1.447(9) . ?
N2 C17 1.319(8) . ?
N2 C18 1.357(8) . ?
N4 C36 1.375(8) . ?
N4 C35 1.323(9) . ?
O5 C39 1.241(8) . ?
N1 C9 1.283(8) . ?
N1 C10 1.421(8) . ?
N3 C27 1.313(8) . ?
N3 C28 1.432(8) . ?
O9 H9 0.869(10) . ?
O9 C0AA 1.563(12) . ?
C2 C1 1.507(9) . ?
C2 C3 1.381(9) . ?
C2 C8 1.436(9) . ?
C26 C20 1.417(9) . ?
C26 C25 1.416(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.510(9) . ?
C7 C8 1.401(9) . ?
C7 C6 1.424(9) . ?
C7 C9 1.442(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(10) . ?
C32 C36 1.405(9) . ?
C32 C33 1.417(10) . ?
C32 C31 1.416(10) . ?
C20 C21 1.377(9) . ?
C6 H6 0.9300 . ?
C6 C4 1.368(9) . ?
N5 O11 1.203(11) . ?
N5 O13 1.188(10) . ?
N5 O12 1.168(12) . ?
C36 C28 1.422(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.358(10) . ?
C16 C17 1.402(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(10) . ?
C27 H27 0.9300 . ?
C27 C25 1.444(9) . ?
C9 H9A 0.9300 . ?
C4 C5 1.516(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.409(9) . ?
C25 C24 1.418(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.359(10) . ?
C30 C29 1.425(9) . ?
C28 C29 1.357(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17 0.9300 . ?
C18 C10 1.413(9) . ?
C18 C14 1.426(9) . ?
C39 C40 1.517(9) . ?
C31 H31 0.9300 . ?
C10 C11 1.369(9) . ?
C24 H24 0.9300 . ?
C24 C22 1.371(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.407(10) . ?
C37 C38 1.509(10) . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C22 C23 1.498(9) . ?
C14 C13 1.403(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.369(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C12 H12 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.069 0.039 0.305 99.2 40.8 ?
2 -0.069 -0.039 0.695 99.2 40.0 ?
3 0.069 0.461 0.805 99.2 40.8 ?
4 -0.069 0.539 0.195 99.2 40.0 ?
