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#$Date: 2024-09-04 18:51:38 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716961.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_7716961
loop_
_publ_author_name
'Nandy, Rakhi'
'Jagličić, Zvonko'
'Jana, Narayan Ch'
'Brandão, Paula'
'Bustamante, Fabián'
'Aravena, Daniel'
'Panja, Anangamohan'
_publ_section_title
;
 The effect of co-ligands on the performance of single-molecule magnet
 behaviours in a family of linear trinuclear Zn-Dy-Zn complexes with a
 compartmental Schiff base.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13968
_journal_page_last               13981
_journal_paper_doi               10.1039/d4dt01582g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H59 Dy I N4 O10 Zn2, I3, 4[H2O]'
_chemical_formula_sum            'C50 H67 Dy I4 N4 O14 Zn2'
_chemical_formula_weight         1748.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.066(3)
_cell_angle_beta                 94.469(3)
_cell_angle_gamma                114.008(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5913(11)
_cell_length_b                   13.6488(12)
_cell_length_c                   19.5604(17)
_cell_measurement_reflns_used    599
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.90
_cell_volume                     2936.2(5)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker Smart APEX-II CCD Diffractometer'
_computing_data_reduction        'Bruker SAINT plus'
_computing_molecular_graphics
'Olex2 1.5-alpha (Dolomanov et al., 2009 and mercury)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            189984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       Block
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         15903
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0441
_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)+(0.0513P)²+17.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14131
_reflns_number_total             15903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01582g2.cif
_cod_data_source_block           apjg252_new_no_sq
_cod_database_code               7716961
_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_max   0.785
_shelx_estimated_absorpt_t_min   0.383
_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(I4A) \\sim Ueq, Uanis(I3A) \\sim Ueq, Uanis(I2A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 I4A, I3A, I2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Dy1(0.75) Dy1A(0.25) Zn2(0.65) Zn2A(0.35) I1(0.5) I1A(0.5) I2(0.8)
 I3(0.8) I4(0.8) I2A(0.2) I3A(0.2) I4A(0.2)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C34(H34), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C16(H16), C20(H20), C22(H22), C27(H27), C29(H29),
 C33(H33), C40(H40), C44(H44), C46(H46)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C)
;
_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, -z'
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 0.42342(8) 0.71066(7) 0.72316(4) 0.0237(3) Uani 0.75 1 d . . P A 1
Dy1A Dy 0.4226(3) 0.7095(3) 0.72365(18) 0.0428(14) Uani 0.25 1 d . . P A 2
Zn1 Zn 0.37874(4) 0.75409(4) 0.55303(3) 0.02462(11) Uani 1 1 d . . . . .
Zn2 Zn 0.4472(3) 0.6926(4) 0.8887(2) 0.0284(4) Uani 0.65 1 d . . P A 1
Zn2A Zn 0.4768(5) 0.6972(8) 0.8943(5) 0.0407(13) Uani 0.35 1 d . . P A 2
I1 I 0.48946(17) 0.70488(13) 0.45510(9) 0.0300(4) Uani 0.5 1 d . . P A .
I1A I 0.4877(3) 0.7014(3) 0.45689(17) 0.0708(9) Uani 0.5 1 d . . P A 2
O1 O 0.4668(3) 0.8346(3) 0.65446(17) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.6194(3) 0.9003(3) 0.76762(18) 0.0356(7) Uani 1 1 d . . . . .
O3 O 0.3171(3) 0.6360(3) 0.60848(17) 0.0276(6) Uani 1 1 d . . . . .
O4 O 0.3578(3) 0.4916(3) 0.65519(18) 0.0320(7) Uani 1 1 d . . . . .
O5 O 0.5268(3) 0.6685(3) 0.80420(19) 0.0365(7) Uani 1 1 d . . . . .
O6 O 0.5932(3) 0.6654(3) 0.6851(2) 0.0376(8) Uani 1 1 d . . . . .
O7 O 0.4274(3) 0.8014(3) 0.84123(18) 0.0352(7) Uani 1 1 d . . . . .
O8 O 0.2856(4) 0.8095(3) 0.74331(19) 0.0375(8) Uani 1 1 d . . . . .
O9 O 0.2955(5) 0.5677(4) 0.8642(2) 0.0522(11) Uani 1 1 d . . . . .
O10 O 0.2584(3) 0.5866(3) 0.7556(2) 0.0385(8) Uani 1 1 d . . . . .
N1 N 0.3626(4) 0.8943(3) 0.5449(2) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.2045(4) 0.6799(3) 0.4983(2) 0.0307(8) Uani 1 1 d . . . . .
N3 N 0.5732(6) 0.6670(5) 0.9489(3) 0.0583(15) Uani 1 1 d . . . . .
N4 N 0.4688(6) 0.8012(5) 0.9855(3) 0.0550(14) Uani 1 1 d . . . . .
C1 C 0.5271(4) 0.9450(4) 0.6798(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.6130(4) 0.9859(4) 0.7425(2) 0.0313(9) Uani 1 1 d . . . . .
C3 C 0.6823(5) 1.0985(4) 0.7737(3) 0.0359(10) Uani 1 1 d . . . . .
H3 H 0.740448 1.123058 0.815607 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6667(5) 1.1766(4) 0.7434(3) 0.0396(11) Uani 1 1 d . . . . .
C5 C 0.5794(5) 1.1381(4) 0.6834(3) 0.0351(10) Uani 1 1 d . . . . .
H5 H 0.566458 1.191102 0.664108 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5094(4) 1.0243(4) 0.6500(2) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.7088(6) 0.9348(5) 0.8288(4) 0.0547(16) Uani 1 1 d . . . . .
H7A H 0.698469 0.987842 0.867570 0.082 Uiso 1 1 calc R U . . .
H7B H 0.786936 0.970855 0.816754 0.082 Uiso 1 1 calc R U . . .
H7C H 0.702518 0.869413 0.844161 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7443(6) 1.3007(5) 0.7764(4) 0.0543(16) Uani 1 1 d . . . . .
H8A H 0.727017 1.324621 0.823630 0.081 Uiso 1 1 calc R U . . .
H8B H 0.728258 1.342440 0.745541 0.081 Uiso 1 1 calc R U . . .
H8C H 0.827804 1.315134 0.781319 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4211(4) 0.9936(4) 0.5865(3) 0.0307(9) Uani 1 1 d . . . . .
H9 H 0.406066 1.051445 0.575107 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2796(5) 0.8648(4) 0.4783(3) 0.0358(10) Uani 1 1 d . . . . .
H10 H 0.317471 0.842910 0.438217 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2484(5) 0.9554(4) 0.4637(3) 0.0362(10) Uani 1 1 d . . . . .
H11A H 0.321456 1.020777 0.463208 0.043 Uiso 1 1 calc R U . . .
H11B H 0.210378 0.979924 0.502152 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1639(6) 0.9110(5) 0.3915(3) 0.0465(13) Uani 1 1 d . . . . .
H12A H 0.139076 0.968833 0.384739 0.056 Uiso 1 1 calc R U . . .
H12B H 0.206525 0.896879 0.352812 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0567(6) 0.8062(6) 0.3857(4) 0.0522(15) Uani 1 1 d . . . . .
H13A H 0.010294 0.777554 0.336451 0.063 Uiso 1 1 calc R U . . .
H13B H 0.006860 0.823708 0.418578 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0841(5) 0.7138(5) 0.4033(3) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.009591 0.650535 0.404576 0.044 Uiso 1 1 calc R U . . .
H14B H 0.121391 0.685797 0.365724 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1675(5) 0.7596(5) 0.4757(3) 0.0377(10) Uani 1 1 d . . . . .
H15 H 0.124771 0.782645 0.512435 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1420(4) 0.5746(4) 0.4778(2) 0.0308(9) Uani 1 1 d . . . . .
H16 H 0.071278 0.544989 0.443240 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1744(4) 0.4963(4) 0.5051(2) 0.0281(8) Uani 1 1 d . . . . .
C18 C 0.2569(4) 0.5306(4) 0.5690(2) 0.0268(8) Uani 1 1 d . . . . .
C19 C 0.2773(4) 0.4476(4) 0.5921(2) 0.0281(8) Uani 1 1 d . . . . .
C20 C 0.2236(4) 0.3372(4) 0.5522(3) 0.0329(9) Uani 1 1 d . . . . .
H20 H 0.239929 0.283459 0.568676 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1453(5) 0.3035(4) 0.4878(3) 0.0351(10) Uani 1 1 d . . . . .
C22 C 0.1189(4) 0.3817(4) 0.4657(3) 0.0339(10) Uani 1 1 d . . . . .
H22 H 0.062372 0.358129 0.423198 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3614(5) 0.4122(4) 0.6919(3) 0.0389(11) Uani 1 1 d . . . . .
H23A H 0.412944 0.452301 0.739007 0.058 Uiso 1 1 calc R U . . .
H23B H 0.392332 0.364149 0.663888 0.058 Uiso 1 1 calc R U . . .
H23C H 0.281238 0.366093 0.697694 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0917(6) 0.1822(5) 0.4435(4) 0.0491(14) Uani 1 1 d . . . . .
H24A H 0.154268 0.157249 0.438879 0.074 Uiso 1 1 calc R U . . .
H24B H 0.053124 0.174912 0.395910 0.074 Uiso 1 1 calc R U . . .
H24C H 0.033017 0.135996 0.467031 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6229(5) 0.6511(4) 0.7999(3) 0.0389(11) Uani 1 1 d . . . . .
C26 C 0.6619(4) 0.6470(4) 0.7350(3) 0.0372(10) Uani 1 1 d . . . . .
C27 C 0.7596(5) 0.6278(5) 0.7235(4) 0.0487(14) Uani 1 1 d . . . . .
H27 H 0.782934 0.624163 0.678328 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8239(6) 0.6137(6) 0.7795(5) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.7885(6) 0.6201(6) 0.8448(4) 0.0569(17) Uani 1 1 d . . . . .
H29 H 0.833290 0.612108 0.882744 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6875(6) 0.6384(5) 0.8571(3) 0.0494(14) Uani 1 1 d . . . . .
C31 C 0.6107(7) 0.6429(8) 0.6125(4) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.548527 0.647024 0.581506 0.103 Uiso 1 1 calc R U . . .
H31B H 0.607064 0.567981 0.597102 0.103 Uiso 1 1 calc R U . . .
H31C H 0.688313 0.698477 0.609502 0.103 Uiso 1 1 calc R U . . .
C32 C 0.9305(7) 0.5913(8) 0.7663(6) 0.085(3) Uani 1 1 d . . . . .
H32A H 0.903338 0.512978 0.739044 0.127 Uiso 1 1 calc R U . . .
H32B H 0.979764 0.606279 0.812234 0.127 Uiso 1 1 calc R U . . .
H32C H 0.976991 0.640166 0.739183 0.127 Uiso 1 1 calc R U . . .
C33 C 0.6596(8) 0.6498(6) 0.9300(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.710779 0.643760 0.965482 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5454(7) 0.6794(7) 1.0229(3) 0.0589(17) Uani 1 1 d . U . B 1
H34 H 0.463789 0.620855 1.020008 0.071 Uiso 1 1 calc R U . B 1
C35 C 0.6278(7) 0.6728(8) 1.0778(4) 0.0642(19) Uani 1 1 d . U . B 1
H35A H 0.709036 0.731261 1.082283 0.077 Uiso 1 1 calc R U . B 1
H35B H 0.628912 0.598890 1.063880 0.077 Uiso 1 1 calc R U . B 1
C36 C 0.5864(9) 0.6898(8) 1.1487(4) 0.074(2) Uani 1 1 d . U . B 1
H36A H 0.639281 0.683122 1.185745 0.089 Uiso 1 1 calc R U . B 1
H36B H 0.505318 0.630803 1.143818 0.089 Uiso 1 1 calc R U . B 1
C37 C 0.5867(9) 0.8054(10) 1.1724(5) 0.084(3) Uani 1 1 d . U . B 1
H37A H 0.561153 0.815512 1.219035 0.100 Uiso 1 1 calc R U . B 1
H37B H 0.667799 0.864772 1.178084 0.100 Uiso 1 1 calc R U . B 1
C38 C 0.5053(9) 0.8144(10) 1.1182(4) 0.081(3) Uani 1 1 d . U . B 1
H38A H 0.504995 0.888569 1.133556 0.098 Uiso 1 1 calc R U . B 1
H38B H 0.423854 0.756436 1.113655 0.098 Uiso 1 1 calc R U . B 1
C39 C 0.5444(8) 0.7993(7) 1.0443(4) 0.0652(19) Uani 1 1 d . U . B 1
H39 H 0.626585 0.858436 1.049428 0.078 Uiso 1 1 calc R U . B 1
C40 C 0.4102(8) 0.8585(6) 0.9938(3) 0.063(2) Uani 1 1 d . . . . .
H40 H 0.414521 0.899475 1.040973 0.075 Uiso 1 1 calc R U . . .
C41 C 0.3371(7) 0.8653(6) 0.9356(3) 0.0536(16) Uani 1 1 d . . . . .
C42 C 0.3477(5) 0.8368(4) 0.8647(3) 0.0387(11) Uani 1 1 d . . . . .
C43 C 0.2691(5) 0.8439(5) 0.8123(3) 0.0399(11) Uani 1 1 d . . . . .
C44 C 0.1868(7) 0.8823(6) 0.8311(4) 0.0545(16) Uani 1 1 d . . . . .
H44 H 0.137010 0.889061 0.795189 0.065 Uiso 1 1 calc R U . . .
C45 C 0.1760(9) 0.9117(7) 0.9028(4) 0.069(2) Uani 1 1 d . . . . .
C46 C 0.2500(9) 0.9024(7) 0.9528(4) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.242834 0.921547 1.001472 0.082 Uiso 1 1 calc R U . . .
C47 C 0.2069(6) 0.8116(7) 0.6881(3) 0.0544(17) Uani 1 1 d . . . . .
H47A H 0.225423 0.785652 0.641656 0.082 Uiso 1 1 calc R U . . .
H47B H 0.215810 0.888124 0.695136 0.082 Uiso 1 1 calc R U . . .
H47C H 0.125190 0.762369 0.689483 0.082 Uiso 1 1 calc R U . . .
C48 C 0.0832(12) 0.9524(11) 0.9219(5) 0.103(4) Uani 1 1 d . . . . .
H48A H 0.115037 1.032664 0.926490 0.154 Uiso 1 1 calc R U . . .
H48B H 0.062555 0.939089 0.967290 0.154 Uiso 1 1 calc R U . . .
H48C H 0.012232 0.911798 0.884104 0.154 Uiso 1 1 calc R U . . .
C49 C 0.2292(5) 0.5402(5) 0.8044(3) 0.0412(12) Uani 1 1 d . . . . .
C50 C 0.1075(6) 0.4450(6) 0.7912(5) 0.0614(18) Uani 1 1 d . . . . .
H50A H 0.112760 0.373739 0.777203 0.092 Uiso 1 1 calc R U . . .
H50B H 0.055711 0.448835 0.752809 0.092 Uiso 1 1 calc R U . . .
H50C H 0.074738 0.450484 0.834988 0.092 Uiso 1 1 calc R U . . .
I2 I 0.00169(8) -0.21105(9) 0.08293(4) 0.04358(16) Uani 0.8 1 d . . P . .
I3 I -0.07767(6) -0.13837(4) 0.21447(4) 0.03711(11) Uani 0.8 1 d . . P C .
I4 I -0.17471(6) -0.08481(5) 0.34075(3) 0.04261(13) Uani 0.8 1 d . . P . .
I2A I 0.0059(7) -0.2290(7) 0.0871(4) 0.107(2) Uani 0.2 1 d . U P C 2
I3A I -0.0657(8) -0.1213(8) 0.2100(4) 0.155(3) Uani 0.2 1 d . U P C 2
I4A I -0.2156(4) -0.0967(4) 0.3202(2) 0.0799(12) Uani 0.2 1 d . U P C 2
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'
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
Zn2 Dy1 Zn1 172.15(8) . . ?
O1 Dy1 Zn1 32.16(8) . . ?
O1 Dy1 Zn2 143.91(12) . . ?
O1 Dy1 O2 61.09(11) . . ?
O1 Dy1 O4 117.60(11) . . ?
O1 Dy1 O6 88.63(12) . . ?
O1 Dy1 O7 110.38(12) . . ?
O1 Dy1 O8 73.01(12) . . ?
O1 Dy1 O10 138.76(14) . . ?
O2 Dy1 Zn1 91.48(8) . . ?
O2 Dy1 Zn2 87.63(11) . . ?
O2 Dy1 O4 138.38(12) . . ?
O3 Dy1 Zn1 33.43(8) . . ?
O3 Dy1 Zn2 147.93(11) . . ?
O3 Dy1 O1 65.37(11) . . ?
O3 Dy1 O2 124.40(11) . . ?
O3 Dy1 O4 60.64(11) . . ?
O3 Dy1 O6 91.96(12) . . ?
O3 Dy1 O7 145.01(14) . . ?
O3 Dy1 O8 84.30(12) . . ?
O3 Dy1 O10 86.90(13) . . ?
O4 Dy1 Zn1 88.30(7) . . ?
O4 Dy1 Zn2 97.54(11) . . ?
O5 Dy1 Zn1 149.89(10) . . ?
O5 Dy1 Zn2 37.34(11) . . ?
O5 Dy1 O1 136.97(13) . . ?
O5 Dy1 O2 79.51(13) . . ?
O5 Dy1 O3 140.02(13) . . ?
O5 Dy1 O4 80.17(12) . . ?
O5 Dy1 O6 62.46(12) . . ?
O5 Dy1 O7 68.31(13) . . ?
O5 Dy1 O8 129.56(13) . . ?
O5 Dy1 O10 83.86(14) . . ?
O6 Dy1 Zn1 87.45(8) . . ?
O6 Dy1 Zn2 99.74(10) . . ?
O6 Dy1 O2 73.31(13) . . ?
O6 Dy1 O4 65.10(12) . . ?
O6 Dy1 O8 161.16(13) . . ?
O7 Dy1 Zn1 135.76(9) . . ?
O7 Dy1 Zn2 36.90(12) . . ?
O7 Dy1 O2 71.20(12) . . ?
O7 Dy1 O4 131.70(12) . . ?
O7 Dy1 O6 123.02(13) . . ?
O7 Dy1 O8 62.30(12) . . ?
O8 Dy1 Zn1 79.26(8) . . ?
O8 Dy1 Zn2 93.01(10) . . ?
O8 Dy1 O2 93.58(13) . . ?
O8 Dy1 O4 127.06(12) . . ?
O10 Dy1 Zn1 116.64(10) . . ?
O10 Dy1 Zn2 61.78(12) . . ?
O10 Dy1 O2 145.78(13) . . ?
O10 Dy1 O4 65.92(12) . . ?
O10 Dy1 O6 123.88(13) . . ?
O10 Dy1 O7 74.90(13) . . ?
O10 Dy1 O8 74.45(13) . . ?
Zn2A Dy1A Zn1 173.8(2) . . ?
O1 Dy1A Zn1 32.03(9) . . ?
O1 Dy1A Zn2A 142.0(2) . . ?
O1 Dy1A O2 60.65(14) . . ?
O1 Dy1A O4 117.26(17) . . ?
O1 Dy1A O6 88.09(17) . . ?
O1 Dy1A O7 109.90(18) . . ?
O1 Dy1A O8 72.66(15) . . ?
O2 Dy1A Zn1 90.93(12) . . ?
O2 Dy1A Zn2A 84.00(19) . . ?
O2 Dy1A O4 138.18(19) . . ?
O3 Dy1A Zn1 33.16(9) . . ?
O3 Dy1A Zn2A 152.3(2) . . ?
O3 Dy1A O1 64.97(14) . . ?
O3 Dy1A O2 123.58(18) . . ?
O3 Dy1A O4 60.76(13) . . ?
O3 Dy1A O6 91.73(17) . . ?
O3 Dy1A O7 145.1(2) . . ?
O3 Dy1A O8 84.16(16) . . ?
O3 Dy1A O10 87.22(17) . . ?
O4 Dy1A Zn1 88.15(11) . . ?
O4 Dy1A Zn2A 98.0(2) . . ?
O5 Dy1A Zn1 149.54(18) . . ?
O5 Dy1A Zn2A 32.53(16) . . ?
O5 Dy1A O1 136.4(2) . . ?
O5 Dy1A O2 79.40(16) . . ?
O5 Dy1A O3 140.4(2) . . ?
O5 Dy1A O4 80.57(16) . . ?
O5 Dy1A O6 62.51(15) . . ?
O5 Dy1A O7 68.59(16) . . ?
O5 Dy1A O8 129.97(19) . . ?
O5 Dy1A O10 84.52(18) . . ?
O6 Dy1A Zn1 87.06(13) . . ?
O6 Dy1A Zn2A 94.75(17) . . ?
O6 Dy1A O2 73.01(16) . . ?
O6 Dy1A O4 65.19(15) . . ?
O6 Dy1A O8 160.27(19) . . ?
O7 Dy1A Zn1 135.29(16) . . ?
O7 Dy1A Zn2A 39.43(18) . . ?
O7 Dy1A O2 71.04(15) . . ?
O7 Dy1A O4 132.55(18) . . ?
O7 Dy1A O6 123.08(19) . . ?
O7 Dy1A O8 62.34(15) . . ?
O8 Dy1A Zn1 78.94(11) . . ?
O8 Dy1A Zn2A 97.82(18) . . ?
O8 Dy1A O2 93.21(17) . . ?
O8 Dy1A O4 127.41(18) . . ?
O10 Dy1A Zn1 116.66(15) . . ?
O10 Dy1A Zn2A 66.99(18) . . ?
O10 Dy1A O1 138.7(2) . . ?
O10 Dy1A O2 146.1(2) . . ?
O10 Dy1A O4 66.32(15) . . ?
O10 Dy1A O6 124.48(19) . . ?
O10 Dy1A O7 75.37(17) . . ?
O10 Dy1A O8 74.71(17) . . ?
I1 Zn1 Dy1 121.07(5) . . ?
I1 Zn1 Dy1A 121.11(8) . . ?
I1A Zn1 Dy1A 120.12(10) . . ?
I1A Zn1 I1 1.28(11) . . ?
O1 Zn1 Dy1 37.71(9) . . ?
O1 Zn1 Dy1A 37.93(10) . . ?
O1 Zn1 I1 119.83(11) . . ?
O1 Zn1 I1A 119.69(13) . . ?
O1 Zn1 O3 75.04(13) . . ?
O1 Zn1 N1 89.79(15) . . ?
O1 Zn1 N2 137.41(15) . . ?
O3 Zn1 Dy1 37.59(9) . . ?
O3 Zn1 Dy1A 37.37(10) . . ?
O3 Zn1 I1 113.64(10) . . ?
O3 Zn1 I1A 112.36(12) . . ?
O3 Zn1 N2 84.76(14) . . ?
N1 Zn1 Dy1 120.32(11) . . ?
N1 Zn1 Dy1A 120.44(13) . . ?
N1 Zn1 I1 107.84(12) . . ?
N1 Zn1 I1A 109.11(13) . . ?
N1 Zn1 O3 138.09(15) . . ?
N1 Zn1 N2 80.72(16) . . ?
N2 Zn1 Dy1 116.21(11) . . ?
N2 Zn1 Dy1A 116.01(13) . . ?
N2 Zn1 I1 102.53(13) . . ?
N2 Zn1 I1A 102.56(14) . . ?
O5 Zn2 Dy1 43.12(13) . . ?
O5 Zn2 N3 87.5(2) . . ?
O5 Zn2 N4 143.3(3) . . ?
O7 Zn2 Dy1 44.68(13) . . ?
O7 Zn2 O5 80.3(2) . . ?
O7 Zn2 N3 142.7(3) . . ?
O7 Zn2 N4 88.7(3) . . ?
O9 Zn2 Dy1 90.23(18) . . ?
O9 Zn2 O5 105.0(3) . . ?
O9 Zn2 O7 104.8(2) . . ?
O9 Zn2 N3 112.5(3) . . ?
O9 Zn2 N4 111.6(3) . . ?
N3 Zn2 Dy1 130.3(2) . . ?
N4 Zn2 Dy1 133.0(2) . . ?
N4 Zn2 N3 80.3(3) . . ?
O5 Zn2A Dy1A 39.45(19) . . ?
O5 Zn2A O7 78.3(3) . . ?
O5 Zn2A O9 99.1(4) . . ?
O5 Zn2A N4 152.9(6) . . ?
O7 Zn2A Dy1A 42.87(19) . . ?
O9 Zn2A Dy1A 82.6(2) . . ?
O9 Zn2A O7 90.6(2) . . ?
N3 Zn2A Dy1A 139.6(4) . . ?
N3 Zn2A O5 100.2(4) . . ?
N3 Zn2A O7 155.3(5) . . ?
N3 Zn2A O9 113.8(5) . . ?
N3 Zn2A N4 87.7(4) . . ?
N4 Zn2A Dy1A 126.7(4) . . ?
N4 Zn2A O7 83.8(4) . . ?
N4 Zn2A O9 101.3(4) . . ?
Zn1 O1 Dy1 110.13(14) . . ?
Zn1 O1 Dy1A 110.05(16) . . ?
C1 O1 Dy1 125.1(3) . . ?
C1 O1 Dy1A 125.2(3) . . ?
C1 O1 Zn1 124.1(3) . . ?
C2 O2 Dy1 113.5(3) . . ?
C2 O2 Dy1A 113.7(3) . . ?
C2 O2 C7 115.7(4) . . ?
C7 O2 Dy1 127.3(3) . . ?
C7 O2 Dy1A 127.0(3) . . ?
Zn1 O3 Dy1 108.98(13) . . ?
Zn1 O3 Dy1A 109.47(16) . . ?
C18 O3 Dy1 131.1(3) . . ?
C18 O3 Dy1A 130.6(3) . . ?
C18 O3 Zn1 116.1(3) . . ?
C19 O4 Dy1 116.0(3) . . ?
C19 O4 Dy1A 116.2(3) . . ?
C19 O4 C23 115.8(4) . . ?
C23 O4 Dy1 123.2(3) . . ?
C23 O4 Dy1A 122.9(3) . . ?
Zn2 O5 Dy1 99.53(18) . . ?
Zn2A O5 Dy1A 108.0(3) . . ?
C25 O5 Dy1 129.2(3) . . ?
C25 O5 Dy1A 129.5(3) . . ?
C25 O5 Zn2 130.5(3) . . ?
C25 O5 Zn2A 121.1(4) . . ?
C26 O6 Dy1 118.5(3) . . ?
C26 O6 Dy1A 118.2(3) . . ?
C26 O6 C31 117.5(5) . . ?
C31 O6 Dy1 123.4(3) . . ?
C31 O6 Dy1A 123.7(4) . . ?
Zn2 O7 Dy1 98.42(19) . . ?
Zn2A O7 Dy1A 97.7(3) . . ?
C42 O7 Dy1 126.9(3) . . ?
C42 O7 Dy1A 126.9(3) . . ?
C42 O7 Zn2 113.6(3) . . ?
C42 O7 Zn2A 119.4(4) . . ?
C43 O8 Dy1 118.3(3) . . ?
C43 O8 Dy1A 118.0(3) . . ?
C43 O8 C47 115.7(4) . . ?
C47 O8 Dy1 124.8(3) . . ?
C47 O8 Dy1A 125.0(3) . . ?
C49 O9 Zn2 120.7(4) . . ?
C49 O9 Zn2A 124.2(4) . . ?
C49 O10 Dy1 141.2(4) . . ?
C49 O10 Dy1A 141.0(4) . . ?
C9 N1 Zn1 127.0(3) . . ?
C9 N1 C10 124.4(4) . . ?
C10 N1 Zn1 108.3(3) . . ?
C15 N2 Zn1 113.3(3) . . ?
C16 N2 Zn1 122.8(3) . . ?
C16 N2 C15 123.2(4) . . ?
C33 N3 Zn2 128.8(5) . . ?
C33 N3 Zn2A 124.7(5) . . ?
C33 N3 C34 125.5(6) . . ?
C34 N3 Zn2 105.7(5) . . ?
C39 N4 Zn2 115.9(5) . . ?
C40 N4 Zn2 121.0(5) . . ?
C40 N4 Zn2A 129.8(5) . . ?
C40 N4 C39 122.8(6) . . ?
O1 C1 C2 116.7(4) . . ?
O1 C1 C6 125.5(4) . . ?
C2 C1 C6 117.8(4) . . ?
O2 C2 C1 112.4(4) . . ?
C3 C2 O2 125.2(5) . . ?
C3 C2 C1 122.4(5) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C8 120.2(5) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C8 121.1(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C9 123.6(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C9 117.7(4) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 124.6(4) . . ?
N1 C9 H9 117.7 . . ?
C6 C9 H9 117.7 . . ?
N1 C10 H10 106.6 . . ?
N1 C10 C11 117.3(4) . . ?
N1 C10 C15 108.1(4) . . ?
C11 C10 H10 106.6 . . ?
C11 C10 C15 111.0(4) . . ?
C15 C10 H10 106.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.1(4) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.7(5) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.9(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.9(5) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
N2 C15 C10 108.2(4) . . ?
N2 C15 C14 115.6(4) . . ?
N2 C15 H15 107.1 . . ?
C10 C15 H15 107.1 . . ?
C14 C15 C10 111.3(4) . . ?
C14 C15 H15 107.1 . . ?
N2 C16 H16 118.5 . . ?
N2 C16 C17 122.9(4) . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 C22 119.1(4) . . ?
C22 C17 C16 118.1(4) . . ?
O3 C18 C17 124.1(4) . . ?
O3 C18 C19 117.8(4) . . ?
C17 C18 C19 118.1(4) . . ?
O4 C19 C18 112.3(4) . . ?
O4 C19 C20 126.1(4) . . ?
C20 C19 C18 121.6(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C24 119.3(5) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 C24 121.5(5) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C26 117.0(4) . . ?
O5 C25 C30 124.0(6) . . ?
C26 C25 C30 119.0(5) . . ?
O6 C26 C25 112.5(4) . . ?
C27 C26 O6 124.9(5) . . ?
C27 C26 C25 122.6(5) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C32 119.0(8) . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 C32 121.8(7) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(6) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 117.8(6) . . ?
C25 C30 C33 123.6(6) . . ?
C29 C30 C33 118.5(6) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C30 125.4(6) . . ?
N3 C33 H33 117.3 . . ?
C30 C33 H33 117.3 . . ?
N3 C34 H34 108.6 . . ?
N3 C34 C39 104.1(5) . . ?
C35 C34 N3 116.5(7) . . ?
C35 C34 H34 108.6 . . ?
C35 C34 C39 110.4(6) . . ?
C39 C34 H34 108.6 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C34 C35 C36 108.5(7) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(7) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C36 109.5(8) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 C39 110.5(8) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N4 C39 C34 106.5(6) . . ?
N4 C39 C38 116.2(7) . . ?
N4 C39 H39 108.9 . . ?
C34 C39 H39 108.9 . . ?
C38 C39 C34 107.3(7) . . ?
C38 C39 H39 108.9 . . ?
N4 C40 H40 118.0 . . ?
N4 C40 C41 124.1(6) . . ?
C41 C40 H40 118.0 . . ?
C42 C41 C40 123.6(6) . . ?
C42 C41 C46 118.8(6) . . ?
C46 C41 C40 117.6(6) . . ?
O7 C42 C41 124.7(6) . . ?
O7 C42 C43 116.8(4) . . ?
C41 C42 C43 118.5(5) . . ?
O8 C43 C42 113.1(5) . . ?
C44 C43 O8 125.8(5) . . ?
C44 C43 C42 121.1(5) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C48 119.4(8) . . ?
C46 C45 C44 118.0(7) . . ?
C46 C45 C48 122.6(7) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 123.0(6) . . ?
C45 C46 H46 118.5 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C49 C50 117.2(5) . . ?
O10 C49 O9 124.4(5) . . ?
O10 C49 C50 118.4(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
I3A I2 I3 4.87(18) . . ?
I2 I3 I2A 5.68(15) . . ?
I4 I3 I2 175.03(3) . . ?
I4 I3 I2A 171.20(15) . . ?
I4A I3 I2 165.20(8) . . ?
I4A I3 I4 11.20(7) . . ?
I4A I3 I2A 165.63(18) . . ?
I3 I4 I3A 4.46(18) . . ?
I4A I4 I3 83.4(5) . . ?
I4A I4 I3A 83.7(6) . . ?
I3A I2A I3 4.89(17) . . ?
I2 I3A I4 166.2(4) . . ?
I2 I3A I2A 5.74(16) . . ?
I2 I3A I4A 160.3(4) . . ?
I2A I3A I4 161.8(4) . . ?
I2A I3A I4A 158.5(4) . . ?
I4A I3A I4 10.77(7) . . ?
I3 I4A I3A 4.47(17) . . ?
I4 I4A I3 85.4(6) . . ?
I4 I4A I3A 85.5(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
Dy1 Zn1 3.5516(11) . ?
Dy1 Zn2 3.302(4) . ?
Dy1 O1 2.314(3) . ?
Dy1 O2 2.645(4) . ?
Dy1 O3 2.291(3) . ?
Dy1 O4 2.723(4) . ?
Dy1 O5 2.289(4) . ?
Dy1 O6 2.572(4) . ?
Dy1 O7 2.347(4) . ?
Dy1 O8 2.600(4) . ?
Dy1 O10 2.327(4) . ?
Dy1A Zn1 3.567(3) . ?
Dy1A Zn2A 3.410(9) . ?
Dy1A O1 2.334(5) . ?
Dy1A O2 2.658(5) . ?
Dy1A O3 2.296(5) . ?
Dy1A O4 2.713(5) . ?
Dy1A O5 2.278(5) . ?
Dy1A O6 2.577(5) . ?
Dy1A O7 2.341(5) . ?
Dy1A O8 2.602(5) . ?
Dy1A O10 2.309(5) . ?
Zn1 I1 2.5806(19) . ?
Zn1 I1A 2.555(3) . ?
Zn1 O1 2.013(3) . ?
Zn1 O3 2.069(3) . ?
Zn1 N1 2.044(4) . ?
Zn1 N2 2.078(4) . ?
Zn2 O5 2.031(6) . ?
Zn2 O7 2.004(6) . ?
Zn2 O9 1.903(6) . ?
Zn2 N3 2.091(6) . ?
Zn2 N4 2.045(7) . ?
Zn2A O5 1.928(10) . ?
Zn2A O7 2.185(9) . ?
Zn2A O9 2.172(9) . ?
Zn2A N3 1.786(8) . ?
Zn2A N4 2.051(11) . ?
O1 C1 1.329(5) . ?
O2 C2 1.394(6) . ?
O2 C7 1.423(7) . ?
O3 C18 1.326(5) . ?
O4 C19 1.373(6) . ?
O4 C23 1.441(5) . ?
O5 C25 1.330(7) . ?
O6 C26 1.386(6) . ?
O6 C31 1.438(7) . ?
O7 C42 1.349(7) . ?
O8 C43 1.385(6) . ?
O8 C47 1.420(7) . ?
O9 C49 1.264(8) . ?
O10 C49 1.258(6) . ?
N1 C9 1.280(6) . ?
N1 C10 1.470(6) . ?
N2 C15 1.481(6) . ?
N2 C16 1.271(6) . ?
N3 C33 1.267(11) . ?
N3 C34 1.504(9) . ?
N4 C39 1.446(9) . ?
N4 C40 1.270(9) . ?
C1 C2 1.406(7) . ?
C1 C6 1.421(6) . ?
C2 C3 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C4 C5 1.383(8) . ?
C4 C8 1.516(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(7) . ?
C6 C9 1.459(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.517(7) . ?
C10 C15 1.537(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.488(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.536(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(7) . ?
C15 H15 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.474(6) . ?
C17 C18 1.412(6) . ?
C17 C22 1.418(7) . ?
C18 C19 1.417(6) . ?
C19 C20 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(7) . ?
C21 C22 1.382(7) . ?
C21 C24 1.516(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.394(8) . ?
C25 C30 1.415(7) . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(10) . ?
C28 C29 1.381(12) . ?
C28 C32 1.521(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(10) . ?
C30 C33 1.484(10) . ?
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 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.479(10) . ?
C34 C39 1.600(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.539(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.477(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.559(11) . ?
C39 H39 1.0000 . ?
C40 H40 0.9500 . ?
C40 C41 1.451(10) . ?
C41 C42 1.385(7) . ?
C41 C46 1.416(10) . ?
C42 C43 1.416(8) . ?
C43 C44 1.378(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(9) . ?
C45 C46 1.360(12) . ?
C45 C48 1.522(11) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.507(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
I2 I3 2.9419(11) . ?
I2 I3A 2.863(9) . ?
I3 I4 2.9172(10) . ?
I3 I2A 2.987(9) . ?
I3 I4A 2.907(5) . ?
I4 I3A 3.033(8) . ?
I4 I4A 0.568(3) . ?
I2A I3A 2.928(12) . ?
I3A I4A 3.025(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 30.1(6) . . . . ?
Dy1 O1 C1 C6 -148.0(4) . . . . ?
Dy1 O2 C2 C1 -22.8(5) . . . . ?
Dy1 O2 C2 C3 157.8(4) . . . . ?
Dy1 O3 C18 C17 165.2(3) . . . . ?
Dy1 O3 C18 C19 -15.2(6) . . . . ?
Dy1 O4 C19 C18 8.9(4) . . . . ?
Dy1 O4 C19 C20 -173.6(4) . . . . ?
Dy1 O5 C25 C26 -6.8(7) . . . . ?
Dy1 O5 C25 C30 172.3(4) . . . . ?
Dy1 O6 C26 C25 2.8(6) . . . . ?
Dy1 O6 C26 C27 -176.4(4) . . . . ?
Dy1 O7 C42 C41 163.8(5) . . . . ?
Dy1 O7 C42 C43 -15.6(6) . . . . ?
Dy1 O8 C43 C42 10.4(6) . . . . ?
Dy1 O8 C43 C44 -170.0(5) . . . . ?
Dy1 O10 C49 O9 11.9(9) . . . . ?
Dy1 O10 C49 C50 -167.8(4) . . . . ?
Dy1A Zn2A N3 C33 6.7(12) . . . . ?
Dy1A O1 C1 C2 30.2(6) . . . . ?
Dy1A O1 C1 C6 -147.9(4) . . . . ?
Dy1A O2 C2 C1 -23.0(5) . . . . ?
Dy1A O2 C2 C3 157.6(4) . . . . ?
Dy1A O3 C18 C17 164.9(3) . . . . ?
Dy1A O3 C18 C19 -15.6(6) . . . . ?
Dy1A O4 C19 C18 9.2(5) . . . . ?
Dy1A O4 C19 C20 -173.3(4) . . . . ?
Dy1A O5 C25 C26 -6.4(7) . . . . ?
Dy1A O5 C25 C30 172.7(4) . . . . ?
Dy1A O6 C26 C25 2.5(6) . . . . ?
Dy1A O6 C26 C27 -176.8(5) . . . . ?
Dy1A O7 C42 C41 163.2(5) . . . . ?
Dy1A O7 C42 C43 -16.2(6) . . . . ?
Dy1A O8 C43 C42 10.8(6) . . . . ?
Dy1A O8 C43 C44 -169.6(5) . . . . ?
Dy1A O10 C49 O9 12.1(10) . . . . ?
Dy1A O10 C49 C50 -167.6(5) . . . . ?
Zn1 O1 C1 C2 -160.1(3) . . . . ?
Zn1 O1 C1 C6 21.8(6) . . . . ?
Zn1 O3 C18 C17 -39.8(5) . . . . ?
Zn1 O3 C18 C19 139.7(3) . . . . ?
Zn1 N1 C9 C6 -2.2(7) . . . . ?
Zn1 N1 C10 C11 176.3(4) . . . . ?
Zn1 N1 C10 C15 49.9(5) . . . . ?
Zn1 N2 C15 C10 18.0(5) . . . . ?
Zn1 N2 C15 C14 143.5(4) . . . . ?
Zn1 N2 C16 C17 15.5(7) . . . . ?
Zn2 O5 C25 C26 -174.6(4) . . . . ?
Zn2 O5 C25 C30 4.4(8) . . . . ?
Zn2 O7 C42 C41 42.0(7) . . . . ?
Zn2 O7 C42 C43 -137.5(4) . . . . ?
Zn2 O9 C49 O10 4.2(8) . . . . ?
Zn2 O9 C49 C50 -176.1(5) . . . . ?
Zn2 N3 C33 C30 -3.2(12) . . . . ?
Zn2 N3 C34 C35 -175.9(6) . . . . ?
Zn2 N3 C34 C39 -54.2(7) . . . . ?
Zn2 N4 C39 C34 -22.9(8) . . . . ?
Zn2 N4 C39 C38 -142.3(7) . . . . ?
Zn2 N4 C40 C41 -9.0(12) . . . . ?
Zn2A O5 C25 C26 -171.1(5) . . . . ?
Zn2A O5 C25 C30 7.9(8) . . . . ?
Zn2A O7 C42 C41 35.2(8) . . . . ?
Zn2A O7 C42 C43 -144.2(5) . . . . ?
Zn2A O9 C49 O10 -2.4(9) . . . . ?
Zn2A O9 C49 C50 177.3(5) . . . . ?
Zn2A N3 C33 C30 -7.7(12) . . . . ?
Zn2A N4 C40 C41 -3.2(13) . . . . ?
O1 C1 C2 O2 -0.2(6) . . . . ?
O1 C1 C2 C3 179.3(4) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
O1 C1 C6 C9 -0.1(7) . . . . ?
O2 C2 C3 C4 -179.5(5) . . . . ?
O3 C18 C19 O4 1.3(6) . . . . ?
O3 C18 C19 C20 -176.3(4) . . . . ?
O4 C19 C20 C21 -178.3(4) . . . . ?
O5 Zn2A N3 C33 9.5(9) . . . . ?
O5 C25 C26 O6 1.7(7) . . . . ?
O5 C25 C26 C27 -179.0(5) . . . . ?
O5 C25 C30 C29 180.0(6) . . . . ?
O5 C25 C30 C33 -3.8(10) . . . . ?
O6 C26 C27 C28 178.0(5) . . . . ?
O7 Zn2A N3 C33 -74.7(15) . . . . ?
O7 C42 C43 O8 1.6(7) . . . . ?
O7 C42 C43 C44 -178.0(6) . . . . ?
O8 C43 C44 C45 178.0(7) . . . . ?
O9 Zn2A N3 C33 114.2(8) . . . . ?
N1 C10 C11 C12 178.6(5) . . . . ?
N1 C10 C15 N2 -43.8(5) . . . . ?
N1 C10 C15 C14 -171.9(4) . . . . ?
N2 C16 C17 C18 17.9(7) . . . . ?
N2 C16 C17 C22 -162.8(5) . . . . ?
N3 C34 C35 C36 178.8(7) . . . . ?
N3 C34 C39 N4 50.2(8) . . . . ?
N3 C34 C39 C38 175.2(7) . . . . ?
N4 Zn2A N3 C33 -144.4(7) . . . . ?
N4 C40 C41 C42 -18.4(13) . . . . ?
N4 C40 C41 C46 161.0(8) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C1 C6 C9 N1 -10.6(7) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C1 C6 C9 -178.2(4) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C2 C3 C4 C8 -178.6(5) . . . . ?
C3 C4 C5 C6 -2.7(8) . . . . ?
C4 C5 C6 C1 1.3(7) . . . . ?
C4 C5 C6 C9 -179.2(5) . . . . ?
C5 C6 C9 N1 169.9(5) . . . . ?
C6 C1 C2 O2 178.1(4) . . . . ?
C6 C1 C2 C3 -2.5(7) . . . . ?
C7 O2 C2 C1 176.7(5) . . . . ?
C7 O2 C2 C3 -2.7(8) . . . . ?
C8 C4 C5 C6 177.4(5) . . . . ?
C9 N1 C10 C11 -9.2(7) . . . . ?
C9 N1 C10 C15 -135.6(5) . . . . ?
C10 N1 C9 C6 -175.7(4) . . . . ?
C10 C11 C12 C13 53.9(7) . . . . ?
C11 C10 C15 N2 -173.8(4) . . . . ?
C11 C10 C15 C14 58.2(6) . . . . ?
C11 C12 C13 C14 -52.5(7) . . . . ?
C12 C13 C14 C15 52.1(7) . . . . ?
C13 C14 C15 N2 -178.0(5) . . . . ?
C13 C14 C15 C10 -54.1(6) . . . . ?
C15 N2 C16 C17 -174.6(4) . . . . ?
C15 C10 C11 C12 -56.5(6) . . . . ?
C16 N2 C15 C10 -152.8(5) . . . . ?
C16 N2 C15 C14 -27.2(7) . . . . ?
C16 C17 C18 O3 -3.4(7) . . . . ?
C16 C17 C18 C19 177.1(4) . . . . ?
C16 C17 C22 C21 179.6(5) . . . . ?
C17 C18 C19 O4 -179.1(4) . . . . ?
C17 C18 C19 C20 3.3(7) . . . . ?
C18 C17 C22 C21 -1.1(7) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 -2.3(7) . . . . ?
C19 C20 C21 C24 177.3(5) . . . . ?
C20 C21 C22 C17 3.4(7) . . . . ?
C22 C17 C18 O3 177.3(4) . . . . ?
C22 C17 C18 C19 -2.2(6) . . . . ?
C23 O4 C19 C18 164.6(4) . . . . ?
C23 O4 C19 C20 -17.9(7) . . . . ?
C24 C21 C22 C17 -176.3(5) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C25 C30 C33 N3 3.3(12) . . . . ?
C26 C25 C30 C29 -1.0(9) . . . . ?
C26 C25 C30 C33 175.2(6) . . . . ?
C26 C27 C28 C29 -0.5(10) . . . . ?
C26 C27 C28 C32 179.3(6) . . . . ?
C27 C28 C29 C30 1.3(11) . . . . ?
C28 C29 C30 C25 -0.5(10) . . . . ?
C28 C29 C30 C33 -177.0(7) . . . . ?
C29 C30 C33 N3 179.5(7) . . . . ?
C30 C25 C26 O6 -177.4(5) . . . . ?
C30 C25 C26 C27 1.9(8) . . . . ?
C31 O6 C26 C25 -168.7(6) . . . . ?
C31 O6 C26 C27 12.0(9) . . . . ?
C32 C28 C29 C30 -178.5(7) . . . . ?
C33 N3 C34 C35 1.1(12) . . . . ?
C33 N3 C34 C39 122.8(8) . . . . ?
C34 N3 C33 C30 -179.5(7) . . . . ?
C34 C35 C36 C37 -60.9(10) . . . . ?
C35 C34 C39 N4 175.8(7) . . . . ?
C35 C34 C39 C38 -59.1(9) . . . . ?
C35 C36 C37 C38 60.6(11) . . . . ?
C36 C37 C38 C39 -59.7(11) . . . . ?
C37 C38 C39 N4 177.3(8) . . . . ?
C37 C38 C39 C34 58.3(11) . . . . ?
C39 N4 C40 C41 177.7(8) . . . . ?
C39 C34 C35 C36 60.4(9) . . . . ?
C40 N4 C39 C34 150.8(8) . . . . ?
C40 N4 C39 C38 31.3(12) . . . . ?
C40 C41 C42 O7 -1.2(10) . . . . ?
C40 C41 C42 C43 178.2(6) . . . . ?
C40 C41 C46 C45 -179.7(8) . . . . ?
C41 C42 C43 O8 -177.8(5) . . . . ?
C41 C42 C43 C44 2.5(9) . . . . ?
C42 C41 C46 C45 -0.2(13) . . . . ?
C42 C43 C44 C45 -2.4(11) . . . . ?
C43 C44 C45 C46 0.9(13) . . . . ?
C43 C44 C45 C48 -179.2(8) . . . . ?
C44 C45 C46 C41 0.4(14) . . . . ?
C46 C41 C42 O7 179.4(6) . . . . ?
C46 C41 C42 C43 -1.2(10) . . . . ?
C47 O8 C43 C42 178.2(5) . . . . ?
C47 O8 C43 C44 -2.2(9) . . . . ?
C48 C45 C46 C41 -179.5(9) . . . . ?
I3 I4 I4A I3A -4.48(17) . . . . ?
I3A I4 I4A I3 4.48(17) . . . . ?
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 0.138 0.126 0.288 26.3 0.8 ?
2 0.000 0.500 0.000 165.4 68.5 '8 water'
3 -0.138 0.874 0.712 26.3 0.6 ?
4 0.422 0.598 0.247 9.2 0.0 ?
5 0.578 0.402 0.753 9.2 0.0 ?
