#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/14/4121401.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_4121401
loop_
_publ_author_name
'Trivedi, Evan R.'
'Eliseeva, Svetlana V.'
'Jankolovits, Joseph'
'Olmstead, Marilyn M.'
'Petoud, Stéphane'
'Pecoraro, Vincent L.'
_publ_section_title
;
 Highly emitting near-infrared lanthanide "encapsulated
 sandwich" metallacrown complexes with excitation shifted toward
 lower energy.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1526
_journal_page_last               1534
_journal_paper_doi               10.1021/ja4113337
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C200 H136 Dy N40 O32 Zn16, 3(C F3 O3 S), 2(C4 H8 O2)'
_chemical_formula_sum            'C211 H152 Dy F9 N40 O45 S3 Zn16'
_chemical_formula_weight         5443.32
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           75
_space_group_name_Hall           'P 4'
_space_group_name_H-M_alt        'P 4'
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'XT (Sheldrick, 2012)'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.4975(19)
_cell_length_b                   30.4975(19)
_cell_length_c                   13.3192(9)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.4
_cell_volume                     12388.2(14)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'Apex2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_publication_material  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            173993
_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         30.507
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             5466
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_refine_diff_density_max         3.006
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.330(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1506
_refine_ls_number_reflns         37814
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0965P)²+8.2231P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                33073
_reflns_number_total             37814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4113337_si_002.cif
_cod_data_source_block           mn2138
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        12388.2(18)
_cod_database_code               4121401
_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   0.615
_shelx_estimated_absorpt_t_max   0.677
_shelxl_version_number           2012-9
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, 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 1.0000 1.0000 0.00106(3) 0.01193(9) Uani 1 4 d S T P . .
Zn1 Zn 0.90985(2) 0.82955(2) 0.07692(5) 0.01697(12) Uani 1 1 d . . . . .
Zn2 Zn 1.05631(2) 0.81682(2) -0.07777(5) 0.01777(12) Uani 1 1 d . . . . .
Zn3 Zn 0.97309(2) 0.89052(2) -0.12607(5) 0.01526(12) Uani 1 1 d . . . . .
Zn4 Zn 1.05861(2) 0.90351(2) 0.12736(5) 0.01395(12) Uani 1 1 d . . . . .
O1 O 0.95869(13) 0.79302(12) 0.1322(3) 0.0189(7) Uani 1 1 d . . . . .
O2 O 0.96177(13) 0.84443(13) -0.0251(3) 0.0179(8) Uani 1 1 d . . . . .
O3 O 0.86676(13) 0.97093(13) -0.1967(3) 0.0196(8) Uani 1 1 d . . . . .
O4 O 0.93432(13) 0.97959(12) -0.0800(3) 0.0191(7) Uani 1 1 d . . . . .
O5 O 0.92610(12) 0.88469(13) 0.1972(3) 0.0179(7) Uani 1 1 d . . . . .
O6 O 0.96825(12) 0.93932(12) 0.0822(3) 0.0177(7) Uani 1 1 d . . . . .
O7 O 1.11651(13) 0.82563(13) -0.1333(3) 0.0191(8) Uani 1 1 d . . . . .
O8 O 1.08327(12) 0.86282(13) 0.0263(3) 0.0171(8) Uani 1 1 d . . . . .
N1 N 1.06598(15) 0.76674(15) 0.0427(4) 0.0184(9) Uani 1 1 d . . . . .
N2 N 0.99826(14) 0.81871(15) -0.0038(4) 0.0173(8) Uani 1 1 d . . . . .
N3 N 0.92632(15) 0.87263(16) -0.2515(4) 0.0193(9) Uani 1 1 d . . . . .
N4 N 0.93256(15) 0.94315(15) -0.1399(4) 0.0175(9) Uani 1 1 d . . . . .
N5 N 1.03792(14) 0.85633(14) 0.2522(4) 0.0155(8) Uani 1 1 d . . . . .
N6 N 0.99240(14) 0.91141(14) 0.1403(4) 0.0160(8) Uani 1 1 d . . . . .
N7 N 1.21181(15) 0.88175(15) -0.0469(4) 0.0185(9) Uani 1 1 d . . . . .
N8 N 1.12744(14) 0.87070(15) 0.0036(4) 0.0168(8) Uani 1 1 d . . . . .
N9 N 0.86423(16) 0.79723(17) 0.1755(4) 0.0210(9) Uani 1 1 d . . . . .
N10 N 1.04709(17) 0.76080(16) -0.1761(4) 0.0230(10) Uani 1 1 d . . . . .
C1 C 0.99341(17) 0.79470(17) 0.0763(5) 0.0177(10) Uani 1 1 d . . . . .
C2 C 1.03149(18) 0.76620(18) 0.1039(5) 0.0197(10) Uani 1 1 d . . . . .
C3 C 1.02971(19) 0.7411(2) 0.1922(5) 0.0239(12) Uani 1 1 d . . . . .
H3 H 1.0041 0.7411 0.2329 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0663(2) 0.7162(2) 0.2188(6) 0.0289(13) Uani 1 1 d . . . . .
H4 H 1.0664 0.6997 0.2793 0.035 Uiso 1 1 calc R U . . .
C5 C 1.1031(2) 0.7158(2) 0.1551(5) 0.0275(13) Uani 1 1 d . . . . .
C6 C 1.1405(2) 0.6907(2) 0.1767(7) 0.0371(16) Uani 1 1 d . . . . .
H6 H 1.1418 0.6736 0.2363 0.045 Uiso 1 1 calc R U . . .
C7 C 1.1758(2) 0.6909(2) 0.1096(7) 0.0375(17) Uani 1 1 d . . . . .
H7 H 1.2016 0.6746 0.1245 0.045 Uiso 1 1 calc R U . . .
C8 C 1.1732(2) 0.7149(2) 0.0218(6) 0.0322(15) Uani 1 1 d . . . . .
H8 H 1.1971 0.7140 -0.0240 0.039 Uiso 1 1 calc R U . . .
C9 C 1.1371(2) 0.74001(19) -0.0013(6) 0.0277(12) Uani 1 1 d . . . . .
H9 H 1.1361 0.7563 -0.0621 0.033 Uiso 1 1 calc R U . . .
C10 C 1.10172(18) 0.74119(17) 0.0659(5) 0.0224(11) Uani 1 1 d . . . . .
C11 C 0.89826(18) 0.94221(18) -0.1974(4) 0.0181(10) Uani 1 1 d . . . . .
C12 C 0.89744(18) 0.90445(19) -0.2687(4) 0.0195(10) Uani 1 1 d . . . . .
C13 C 0.8682(2) 0.9050(2) -0.3507(5) 0.0270(12) Uani 1 1 d . . . . .
H13 H 0.8491 0.9293 -0.3616 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8679(2) 0.8693(2) -0.4147(5) 0.0312(14) Uani 1 1 d . . . . .
H14 H 0.8489 0.8690 -0.4712 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8957(2) 0.8338(2) -0.3961(5) 0.0258(12) Uani 1 1 d . . . . .
C16 C 0.8939(2) 0.7943(2) -0.4515(5) 0.0327(14) Uani 1 1 d . . . . .
H16 H 0.8742 0.7917 -0.5064 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9208(2) 0.7592(2) -0.4260(5) 0.0323(15) Uani 1 1 d . . . . .
H17 H 0.9187 0.7325 -0.4623 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9506(2) 0.7630(2) -0.3480(5) 0.0277(13) Uani 1 1 d . . . . .
H18 H 0.9693 0.7390 -0.3330 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9537(2) 0.80082(19) -0.2915(5) 0.0238(12) Uani 1 1 d . . . . .
H19 H 0.9745 0.8029 -0.2386 0.029 Uiso 1 1 calc R U . . .
C20 C 0.92568(18) 0.83642(19) -0.3132(4) 0.0203(10) Uani 1 1 d . . . . .
C21 C 0.96933(17) 0.88613(17) 0.1966(4) 0.0156(10) Uani 1 1 d . . . . .
C22 C 0.99474(17) 0.85904(18) 0.2692(4) 0.0175(10) Uani 1 1 d . . . . .
C23 C 0.9737(2) 0.8382(2) 0.3501(5) 0.0240(12) Uani 1 1 d . . . . .
H23 H 0.9431 0.8419 0.3606 0.029 Uiso 1 1 calc R U . . .
C24 C 0.9978(2) 0.8126(2) 0.4129(5) 0.0299(14) Uani 1 1 d . . . . .
H24 H 0.9842 0.7983 0.4681 0.036 Uiso 1 1 calc R U . . .
C25 C 1.04311(19) 0.8073(2) 0.3959(5) 0.0234(11) Uani 1 1 d . . . . .
C26 C 1.0700(2) 0.7777(2) 0.4534(5) 0.0291(13) Uani 1 1 d . . . . .
H26 H 1.0575 0.7619 0.5078 0.035 Uiso 1 1 calc R U . . .
C27 C 1.1128(2) 0.7723(2) 0.4304(5) 0.0296(13) Uani 1 1 d . . . . .
H27 H 1.1300 0.7520 0.4676 0.036 Uiso 1 1 calc R U . . .
C28 C 1.1322(2) 0.7966(2) 0.3513(5) 0.0256(12) Uani 1 1 d . . . . .
H28 H 1.1625 0.7928 0.3370 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1078(2) 0.8258(2) 0.2944(5) 0.0220(11) Uani 1 1 d . . . . .
H29 H 1.1214 0.8422 0.2424 0.026 Uiso 1 1 calc R U . . .
C30 C 1.06260(18) 0.83077(17) 0.3145(4) 0.0173(10) Uani 1 1 d . . . . .
C31 C 1.14046(17) 0.85064(18) -0.0777(4) 0.0171(9) Uani 1 1 d . . . . .
C32 C 1.18732(18) 0.85765(18) -0.1068(4) 0.0195(10) Uani 1 1 d . . . . .
C33 C 1.2032(2) 0.83850(19) -0.1977(5) 0.0228(11) Uani 1 1 d . . . . .
H33 H 1.1846 0.8207 -0.2379 0.027 Uiso 1 1 calc R U . . .
C34 C 1.2452(2) 0.8463(2) -0.2254(5) 0.0253(12) Uani 1 1 d . . . . .
H34 H 1.2563 0.8342 -0.2859 0.030 Uiso 1 1 calc R U . . .
C35 C 1.27243(19) 0.8724(2) -0.1643(5) 0.0241(12) Uani 1 1 d . . . . .
C36 C 1.3172(2) 0.8812(2) -0.1885(6) 0.0338(15) Uani 1 1 d . . . . .
H36 H 1.3295 0.8706 -0.2494 0.041 Uiso 1 1 calc R U . . .
C37 C 1.3425(2) 0.9054(2) -0.1225(7) 0.0372(17) Uani 1 1 d . . . . .
H37 H 1.3723 0.9113 -0.1387 0.045 Uiso 1 1 calc R U . . .
C38 C 1.3250(2) 0.9217(2) -0.0314(6) 0.0324(15) Uani 1 1 d . . . . .
H38 H 1.3432 0.9379 0.0130 0.039 Uiso 1 1 calc R U . . .
C39 C 1.28176(19) 0.91409(19) -0.0069(6) 0.0261(12) Uani 1 1 d . . . . .
H39 H 1.2701 0.9253 0.0541 0.031 Uiso 1 1 calc R U . . .
C40 C 1.25457(18) 0.88945(17) -0.0728(5) 0.0214(11) Uani 1 1 d . . . . .
C41 C 1.0202(2) 0.7290(2) -0.1491(6) 0.0298(13) Uani 1 1 d . . . . .
H41 H 0.9998 0.7346 -0.0967 0.036 Uiso 1 1 calc R U . . .
C42 C 1.0200(3) 0.6875(2) -0.1934(6) 0.0374(16) Uani 1 1 d . . . . .
H42 H 1.0004 0.6655 -0.1709 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0491(3) 0.6793(2) -0.2708(6) 0.0378(16) Uani 1 1 d . . . . .
H43 H 1.0501 0.6514 -0.3027 0.045 Uiso 1 1 calc R U . . .
C44 C 1.0772(2) 0.7132(2) -0.3009(6) 0.0324(14) Uani 1 1 d . . . . .
H44 H 1.0977 0.7088 -0.3538 0.039 Uiso 1 1 calc R U . . .
C45 C 1.0746(2) 0.7530(2) -0.2523(5) 0.0266(12) Uani 1 1 d . . . . .
H45 H 1.0933 0.7760 -0.2740 0.032 Uiso 1 1 calc R U . . .
C46 C 0.87892(19) 0.7722(2) 0.2521(5) 0.0239(11) Uani 1 1 d . . . . .
H46 H 0.9091 0.7735 0.2694 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8513(2) 0.7445(2) 0.3070(5) 0.0278(12) Uani 1 1 d . . . . .
H47 H 0.8626 0.7271 0.3602 0.033 Uiso 1 1 calc R U . . .
C48 C 0.8071(2) 0.7431(2) 0.2820(5) 0.0292(13) Uani 1 1 d . . . . .
H48 H 0.7876 0.7247 0.3183 0.035 Uiso 1 1 calc R U . . .
C49 C 0.7918(2) 0.7686(2) 0.2044(5) 0.0272(12) Uani 1 1 d . . . . .
H49 H 0.7617 0.7682 0.1863 0.033 Uiso 1 1 calc R U . . .
C50 C 0.82146(19) 0.7951(2) 0.1530(5) 0.0230(11) Uani 1 1 d . . . . .
H50 H 0.8108 0.8126 0.0992 0.028 Uiso 1 1 calc R U . . .
Dy2 Dy 0.5000 0.5000 0.13186(4) 0.01443(10) Uani 1 4 d S T P . .
Zn5 Zn 0.52455(2) 0.61016(2) 0.25924(5) 0.01641(13) Uani 1 1 d . . . . .
Zn6 Zn 0.44045(2) 0.59581(2) 0.00496(6) 0.01821(13) Uani 1 1 d . . . . .
Zn7 Zn 0.36231(2) 0.63205(2) 0.21298(6) 0.01858(13) Uani 1 1 d . . . . .
Zn8 Zn 0.49611(2) 0.69266(2) 0.05330(6) 0.02057(14) Uani 1 1 d . . . . .
O11 O 0.39777(13) 0.68221(13) 0.2661(3) 0.0210(8) Uani 1 1 d . . . . .
O12 O 0.41539(13) 0.63552(13) 0.1073(3) 0.0196(8) Uani 1 1 d . . . . .
O13 O 0.48646(13) 0.63645(14) -0.0638(3) 0.0224(8) Uani 1 1 d . . . . .
O14 O 0.49917(12) 0.56832(13) 0.0507(3) 0.0210(8) Uani 1 1 d . . . . .
O15 O 0.58550(13) 0.60657(12) 0.3288(3) 0.0196(8) Uani 1 1 d . . . . .
O16 O 0.54731(12) 0.54919(13) 0.2129(3) 0.0199(8) Uani 1 1 d . . . . .
O17 O 0.55698(14) 0.70327(14) 0.0010(4) 0.0242(8) Uani 1 1 d . . . . .
O18 O 0.53518(13) 0.65667(14) 0.1591(4) 0.0208(9) Uani 1 1 d . . . . .
N11 N 0.48838(17) 0.74362(16) 0.1728(4) 0.0229(10) Uani 1 1 d . . . . .
N12 N 0.44072(15) 0.67237(15) 0.1259(4) 0.0197(9) Uani 1 1 d . . . . .
N13 N 0.59859(16) 0.61070(15) -0.1186(4) 0.0203(9) Uani 1 1 d . . . . .
N14 N 0.53314(16) 0.58230(16) -0.0085(4) 0.0206(9) Uani 1 1 d . . . . .
N15 N 0.64770(15) 0.51006(15) 0.3842(4) 0.0190(9) Uani 1 1 d . . . . .
N16 N 0.58113(15) 0.53527(15) 0.2729(4) 0.0182(9) Uani 1 1 d . . . . .
N17 N 0.66401(15) 0.67767(15) 0.0921(4) 0.0199(9) Uani 1 1 d . . . . .
N18 N 0.57969(15) 0.66296(15) 0.1386(4) 0.0191(9) Uani 1 1 d . . . . .
N19 N 0.47272(17) 0.74345(17) -0.0493(4) 0.0255(11) Uani 1 1 d . . . . .
N20 N 0.30775(17) 0.65021(17) 0.3113(4) 0.0236(10) Uani 1 1 d . . . . .
C51 C 0.42941(17) 0.69323(18) 0.2079(5) 0.0200(10) Uani 1 1 d . . . . .
C52 C 0.4552(2) 0.73312(19) 0.2331(5) 0.0241(12) Uani 1 1 d . . . . .
C53 C 0.4439(2) 0.7572(2) 0.3182(6) 0.0342(15) Uani 1 1 d . . . . .
H53 H 0.4197 0.7488 0.3588 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4688(3) 0.7938(3) 0.3421(7) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.4628 0.8101 0.4013 0.059 Uiso 1 1 calc R U . . .
C55 C 0.5029(3) 0.8064(3) 0.2782(7) 0.0431(19) Uani 1 1 d . . . . .
C56 C 0.5276(3) 0.8448(3) 0.2948(9) 0.060(3) Uani 1 1 d . . . . .
H56 H 0.5216 0.8629 0.3512 0.072 Uiso 1 1 calc R U . . .
C57 C 0.5615(3) 0.8562(3) 0.2274(9) 0.057(3) Uani 1 1 d . . . . .
H57 H 0.5788 0.8816 0.2395 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5696(3) 0.8303(3) 0.1429(8) 0.0432(19) Uani 1 1 d . . . . .
H58 H 0.5917 0.8388 0.0966 0.052 Uiso 1 1 calc R U . . .
C59 C 0.5463(2) 0.7933(2) 0.1264(7) 0.0338(15) Uani 1 1 d . . . . .
H59 H 0.5529 0.7757 0.0696 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5124(2) 0.7803(2) 0.1920(6) 0.0285(13) Uani 1 1 d . . . . .
C61 C 0.52415(19) 0.61562(19) -0.0655(5) 0.0218(12) Uani 1 1 d . . . . .
C62 C 0.55877(19) 0.62819(19) -0.1360(5) 0.0225(11) Uani 1 1 d . . . . .
C63 C 0.5499(2) 0.6562(2) -0.2170(5) 0.0297(13) Uani 1 1 d . . . . .
H63 H 0.5211 0.6671 -0.2279 0.036 Uiso 1 1 calc R U . . .
C64 C 0.5833(2) 0.6675(2) -0.2801(5) 0.0320(14) Uani 1 1 d . . . . .
H64 H 0.5776 0.6859 -0.3361 0.038 Uiso 1 1 calc R U . . .
C65 C 0.6259(2) 0.6520(2) -0.2622(5) 0.0263(12) Uani 1 1 d . . . . .
C66 C 0.6629(2) 0.6656(2) -0.3205(5) 0.0318(14) Uani 1 1 d . . . . .
H66 H 0.6589 0.6846 -0.3762 0.038 Uiso 1 1 calc R U . . .
C67 C 0.7041(2) 0.6513(2) -0.2960(6) 0.0324(15) Uani 1 1 d . . . . .
H67 H 0.7287 0.6612 -0.3335 0.039 Uiso 1 1 calc R U . . .
C68 C 0.7103(2) 0.6220(2) -0.2159(6) 0.0296(14) Uani 1 1 d . . . . .
H68 H 0.7391 0.6122 -0.2000 0.036 Uiso 1 1 calc R U . . .
C69 C 0.6753(2) 0.6072(2) -0.1598(5) 0.0250(13) Uani 1 1 d . . . . .
H69 H 0.6799 0.5865 -0.1074 0.030 Uiso 1 1 calc R U . . .
C70 C 0.6325(2) 0.62272(19) -0.1806(5) 0.0234(12) Uani 1 1 d . . . . .
C71 C 0.59768(18) 0.56535(18) 0.3301(5) 0.0190(11) Uani 1 1 d . . . . .
C72 C 0.63132(19) 0.54965(18) 0.4009(5) 0.0207(11) Uani 1 1 d . . . . .
C73 C 0.6442(2) 0.5763(2) 0.4831(5) 0.0279(13) Uani 1 1 d . . . . .
H73 H 0.6317 0.6046 0.4919 0.033 Uiso 1 1 calc R U . . .
C74 C 0.6743(2) 0.5615(2) 0.5483(6) 0.0320(14) Uani 1 1 d . . . . .
H74 H 0.6818 0.5782 0.6060 0.038 Uiso 1 1 calc R U . . .
C75 C 0.6948(2) 0.5201(2) 0.5295(5) 0.0244(12) Uani 1 1 d . . . . .
C76 C 0.7298(2) 0.5042(2) 0.5897(5) 0.0311(14) Uani 1 1 d . . . . .
H76 H 0.7396 0.5208 0.6457 0.037 Uiso 1 1 calc R U . . .
C77 C 0.7495(2) 0.4648(2) 0.5672(5) 0.0307(13) Uani 1 1 d . . . . .
H77 H 0.7737 0.4547 0.6057 0.037 Uiso 1 1 calc R U . . .
C78 C 0.7337(2) 0.4398(2) 0.4875(6) 0.0324(15) Uani 1 1 d . . . . .
H78 H 0.7469 0.4122 0.4738 0.039 Uiso 1 1 calc R U . . .
C79 C 0.6993(2) 0.4539(2) 0.4277(5) 0.0254(12) Uani 1 1 d . . . . .
H79 H 0.6889 0.4361 0.3741 0.030 Uiso 1 1 calc R U . . .
C80 C 0.68005(18) 0.49498(19) 0.4475(4) 0.0203(11) Uani 1 1 d . . . . .
C81 C 0.58671(18) 0.68660(17) 0.0584(5) 0.0198(10) Uani 1 1 d . . . . .
C82 C 0.63360(19) 0.69371(18) 0.0312(5) 0.0213(11) Uani 1 1 d . . . . .
C83 C 0.6440(2) 0.71610(19) -0.0584(5) 0.0239(12) Uani 1 1 d . . . . .
H83 H 0.6215 0.7281 -0.0994 0.029 Uiso 1 1 calc R U . . .
C84 C 0.6870(2) 0.72024(19) -0.0848(5) 0.0264(12) Uani 1 1 d . . . . .
H84 H 0.6946 0.7349 -0.1454 0.032 Uiso 1 1 calc R U . . .
C85 C 0.7199(2) 0.7031(2) -0.0234(5) 0.0257(12) Uani 1 1 d . . . . .
C86 C 0.7658(2) 0.7054(2) -0.0463(6) 0.0323(15) Uani 1 1 d . . . . .
H86 H 0.7751 0.7194 -0.1063 0.039 Uiso 1 1 calc R U . . .
C87 C 0.7963(2) 0.6876(2) 0.0175(6) 0.0326(15) Uani 1 1 d . . . . .
H87 H 0.8265 0.6886 0.0003 0.039 Uiso 1 1 calc R U . . .
C88 C 0.7832(2) 0.6679(2) 0.1082(6) 0.0317(15) Uani 1 1 d . . . . .
H88 H 0.8046 0.6562 0.1524 0.038 Uiso 1 1 calc R U . . .
C89 C 0.73965(19) 0.66544(19) 0.1333(6) 0.0264(12) Uani 1 1 d . . . . .
H89 H 0.7313 0.6524 0.1951 0.032 Uiso 1 1 calc R U . . .
C90 C 0.70721(18) 0.68209(17) 0.0684(5) 0.0223(11) Uani 1 1 d . . . . .
C91 C 0.4992(2) 0.7593(2) -0.1216(5) 0.0275(12) Uani 1 1 d . . . . .
H91 H 0.5249 0.7434 -0.1387 0.033 Uiso 1 1 calc R U . . .
C92 C 0.4903(2) 0.7984(2) -0.1725(6) 0.0322(14) Uani 1 1 d . . . . .
H92 H 0.5098 0.8089 -0.2227 0.039 Uiso 1 1 calc R U . . .
C93 C 0.4526(3) 0.8217(2) -0.1485(6) 0.0375(16) Uani 1 1 d . . . . .
H93 H 0.4459 0.8485 -0.1816 0.045 Uiso 1 1 calc R U . . .
C94 C 0.4247(2) 0.8051(2) -0.0746(6) 0.0361(15) Uani 1 1 d . . . . .
H94 H 0.3982 0.8197 -0.0578 0.043 Uiso 1 1 calc R U . . .
C95 C 0.4367(2) 0.7664(2) -0.0262(6) 0.0305(14) Uani 1 1 d . . . . .
H95 H 0.4183 0.7557 0.0260 0.037 Uiso 1 1 calc R U . . .
C96 C 0.2674(2) 0.6347(2) 0.2916(5) 0.0277(13) Uani 1 1 d . . . . .
H96 H 0.2644 0.6118 0.2439 0.033 Uiso 1 1 calc R U . . .
C97 C 0.2300(2) 0.6509(3) 0.3383(6) 0.0331(15) Uani 1 1 d . . . . .
H97 H 0.2019 0.6391 0.3237 0.040 Uiso 1 1 calc R U . . .
C98 C 0.2348(2) 0.6847(3) 0.4066(6) 0.0367(16) Uani 1 1 d . . . . .
H98 H 0.2098 0.6967 0.4392 0.044 Uiso 1 1 calc R U . . .
C99 C 0.2761(2) 0.7009(2) 0.4271(6) 0.0340(15) Uani 1 1 d . . . . .
H99 H 0.2799 0.7240 0.4740 0.041 Uiso 1 1 calc R U . . .
C100 C 0.3119(2) 0.6829(2) 0.3784(5) 0.0270(12) Uani 1 1 d . . . . .
H10 H 0.3403 0.6939 0.3930 0.032 Uiso 1 1 calc R U . . .
S1 S 0.81867(7) 0.66315(7) 0.51260(17) 0.0348(5) Uani 0.859(3) 1 d . . P A 1
O19 O 0.8643(3) 0.6721(3) 0.5129(8) 0.067(2) Uani 0.859(3) 1 d . . P A 1
O20 O 0.8013(4) 0.6536(3) 0.4152(7) 0.077(3) Uani 0.859(3) 1 d . . P A 1
O21 O 0.7943(3) 0.6925(3) 0.5724(8) 0.065(2) Uani 0.859(3) 1 d . . P A 1
C101 C 0.8142(4) 0.6116(3) 0.5780(7) 0.045(2) Uani 0.859(3) 1 d . . P A 1
F1 F 0.7732(3) 0.5957(2) 0.5690(6) 0.073(2) Uani 0.859(3) 1 d . . P A 1
F2 F 0.8400(3) 0.5817(2) 0.5390(7) 0.071(2) Uani 0.859(3) 1 d . . P A 1
F3 F 0.8203(4) 0.6159(2) 0.6749(5) 0.094(3) Uani 0.859(3) 1 d . . P A 1
S2 S 0.64091(11) 0.89868(11) 0.4705(2) 0.0383(7) Uani 0.641(3) 1 d . . P B 2
O22 O 0.6321(4) 0.8954(6) 0.3672(8) 0.081(4) Uani 0.641(3) 1 d . . P B 2
O23 O 0.6495(4) 0.9427(3) 0.5049(8) 0.059(3) Uani 0.641(3) 1 d . . P B 2
O24 O 0.6695(3) 0.8662(3) 0.5051(9) 0.052(3) Uani 0.641(3) 1 d . . P B 2
F4 F 0.5579(3) 0.9100(5) 0.5001(9) 0.093(4) Uani 0.641(3) 1 d . . P B 2
F5 F 0.5793(3) 0.8427(4) 0.5087(9) 0.075(3) Uani 0.641(3) 1 d . . P B 2
F6 F 0.5932(4) 0.8866(4) 0.6299(7) 0.073(3) Uani 0.641(3) 1 d . . P B 2
C102 C 0.5909(5) 0.8852(7) 0.5300(12) 0.064(5) Uani 0.641(3) 1 d . . P B 2
O25 O 0.5991(2) 0.7880(3) 0.7532(7) 0.073(2) Uani 1 1 d . . . . .
O26 O 0.6664(2) 0.8182(2) 0.7600(5) 0.0461(13) Uani 1 1 d . . . . .
C103 C 0.6246(3) 0.8157(3) 0.7880(8) 0.053(2) Uani 1 1 d . . . . .
C104 C 0.6803(3) 0.7896(3) 0.6797(7) 0.051(2) Uani 1 1 d . . . . .
H10B H 0.6667 0.7989 0.6157 0.061 Uiso 1 1 calc R U . . .
H10C H 0.6710 0.7591 0.6940 0.061 Uiso 1 1 calc R U . . .
C105 C 0.7287(3) 0.7917(3) 0.6717(8) 0.052(2) Uani 1 1 d . . . . .
H10D H 0.7383 0.7756 0.6119 0.078 Uiso 1 1 calc R U . . .
H10E H 0.7420 0.7785 0.7315 0.078 Uiso 1 1 calc R U . . .
H10F H 0.7379 0.8224 0.6663 0.078 Uiso 1 1 calc R U . . .
C106 C 0.6153(5) 0.8456(5) 0.8696(11) 0.084(4) Uani 1 1 d . . . . .
H10G H 0.5899 0.8350 0.9075 0.126 Uiso 1 1 calc R U . . .
H10H H 0.6089 0.8748 0.8423 0.126 Uiso 1 1 calc R U . . .
H10I H 0.6408 0.8474 0.9141 0.126 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
O6 Dy1 O6 125.3(2) . 2_775
O6 Dy1 O6 77.81(9) . 3_755
O6 Dy1 O6 77.81(9) 2_775 3_755
O6 Dy1 O6 77.81(9) . 4_575
O6 Dy1 O6 77.81(9) 2_775 4_575
O6 Dy1 O6 125.3(2) 3_755 4_575
O6 Dy1 O4 69.57(14) . 3_755
O6 Dy1 O4 140.34(13) 2_775 3_755
O6 Dy1 O4 69.70(14) 3_755 3_755
O6 Dy1 O4 140.14(13) 4_575 3_755
O6 Dy1 O4 140.14(13) . 2_775
O6 Dy1 O4 69.70(14) 2_775 2_775
O6 Dy1 O4 69.57(14) 3_755 2_775
O6 Dy1 O4 140.34(13) 4_575 2_775
O4 Dy1 O4 77.90(9) 3_755 2_775
O6 Dy1 O4 140.34(13) . 4_575
O6 Dy1 O4 69.57(14) 2_775 4_575
O6 Dy1 O4 140.14(13) 3_755 4_575
O6 Dy1 O4 69.70(14) 4_575 4_575
O4 Dy1 O4 125.5(2) 3_755 4_575
O4 Dy1 O4 77.90(9) 2_775 4_575
O6 Dy1 O4 69.71(14) . .
O6 Dy1 O4 140.14(13) 2_775 .
O6 Dy1 O4 140.34(13) 3_755 .
O6 Dy1 O4 69.57(14) 4_575 .
O4 Dy1 O4 77.90(9) 3_755 .
O4 Dy1 O4 125.5(2) 2_775 .
O4 Dy1 O4 77.90(9) 4_575 .
O1 Zn1 N8 167.77(18) . 4_575
O1 Zn1 O2 78.48(16) . .
N8 Zn1 O2 89.57(17) 4_575 .
O1 Zn1 N9 90.10(18) . .
N8 Zn1 N9 102.12(19) 4_575 .
O2 Zn1 N9 164.80(17) . .
O1 Zn1 N7 103.97(17) . 4_575
N8 Zn1 N7 77.56(18) 4_575 4_575
O2 Zn1 N7 86.27(17) . 4_575
N9 Zn1 N7 86.80(18) . 4_575
O1 Zn1 O5 89.48(16) . .
N8 Zn1 O5 89.42(16) 4_575 .
O2 Zn1 O5 97.14(15) . .
N9 Zn1 O5 92.72(17) . .
N7 Zn1 O5 166.54(15) 4_575 .
O7 Zn2 N2 168.23(17) . .
O7 Zn2 O8 78.36(15) . .
N2 Zn2 O8 90.12(17) . .
O7 Zn2 N10 90.09(18) . .
N2 Zn2 N10 101.69(19) . .
O8 Zn2 N10 163.30(17) . .
O7 Zn2 N1 103.67(17) . .
N2 Zn2 N1 77.63(18) . .
O8 Zn2 N1 86.11(17) . .
N10 Zn2 N1 84.96(19) . .
O7 Zn2 O3 89.32(16) . 3_755
N2 Zn2 O3 90.04(17) . 3_755
O8 Zn2 O3 98.51(15) . 3_755
N10 Zn2 O3 93.31(17) . 3_755
N1 Zn2 O3 166.88(15) . 3_755
O2 Zn3 N4 121.11(18) . .
O2 Zn3 O4 112.41(18) . 3_755
N4 Zn3 O4 86.62(17) . 3_755
O2 Zn3 O3 101.74(16) . 3_755
N4 Zn3 O3 137.13(18) . 3_755
O4 Zn3 O3 77.61(15) 3_755 3_755
O2 Zn3 N3 102.75(18) . .
N4 Zn3 N3 74.96(18) . .
O4 Zn3 N3 144.84(18) 3_755 .
O3 Zn3 N3 95.71(17) 3_755 .
O8 Zn4 N6 120.49(17) . .
O8 Zn4 O6 112.94(17) . 3_755
N6 Zn4 O6 86.68(16) . 3_755
O8 Zn4 O5 101.29(16) . 3_755
N6 Zn4 O5 138.19(17) . 3_755
O6 Zn4 O5 77.78(15) 3_755 3_755
O8 Zn4 N5 101.81(17) . .
N6 Zn4 N5 74.93(17) . .
O6 Zn4 N5 145.25(16) 3_755 .
O5 Zn4 N5 96.45(16) 3_755 .
C1 O1 Zn1 112.0(4) . .
N2 O2 Zn3 113.6(3) . .
N2 O2 Zn1 110.1(3) . .
Zn3 O2 Zn1 135.6(2) . .
C11 O3 Zn3 107.4(3) . 4_575
C11 O3 Zn2 104.2(3) . 4_575
Zn3 O3 Zn2 102.18(17) 4_575 4_575
N4 O4 Zn3 111.7(3) . 4_575
N4 O4 Dy1 120.9(3) . .
Zn3 O4 Dy1 120.14(17) 4_575 .
C21 O5 Zn4 107.5(3) . 4_575
C21 O5 Zn1 103.2(3) . .
Zn4 O5 Zn1 102.57(17) 4_575 .
N6 O6 Zn4 111.7(3) . 4_575
N6 O6 Dy1 121.9(3) . .
Zn4 O6 Dy1 120.23(16) 4_575 .
C31 O7 Zn2 112.8(3) . .
N8 O8 Zn4 113.9(3) . .
N8 O8 Zn2 110.0(3) . .
Zn4 O8 Zn2 134.96(19) . .
C2 N1 C10 118.8(5) . .
C2 N1 Zn2 110.1(4) . .
C10 N1 Zn2 130.8(4) . .
C1 N2 O2 113.2(4) . .
C1 N2 Zn2 118.8(4) . .
O2 N2 Zn2 128.0(4) . .
C12 N3 C20 118.2(5) . .
C12 N3 Zn3 111.6(4) . .
C20 N3 Zn3 130.0(4) . .
C11 N4 O4 113.2(5) . .
C11 N4 Zn3 121.8(4) . .
O4 N4 Zn3 124.3(3) . .
C22 N5 C30 118.3(5) . .
C22 N5 Zn4 110.8(3) . .
C30 N5 Zn4 130.5(4) . .
C21 N6 O6 114.2(4) . .
C21 N6 Zn4 121.3(4) . .
O6 N6 Zn4 124.0(3) . .
C32 N7 C40 118.9(5) . .
C32 N7 Zn1 109.8(4) . 3_755
C40 N7 Zn1 130.9(4) . 3_755
C31 N8 O8 113.0(4) . .
C31 N8 Zn1 118.7(4) . 3_755
O8 N8 Zn1 128.3(3) . 3_755
C50 N9 C46 117.7(5) . .
C50 N9 Zn1 121.0(4) . .
C46 N9 Zn1 120.4(4) . .
C41 N10 C45 117.7(6) . .
C41 N10 Zn2 119.7(5) . .
C45 N10 Zn2 121.1(4) . .
O1 C1 N2 125.8(5) . .
O1 C1 C2 118.1(5) . .
N2 C1 C2 116.1(5) . .
N1 C2 C3 123.4(5) . .
N1 C2 C1 117.1(5) . .
C3 C2 C1 119.5(5) . .
C4 C3 C2 118.5(6) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 119.4(6) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 122.0(6) . .
C6 C5 C10 119.6(6) . .
C4 C5 C10 118.4(5) . .
C7 C6 C5 119.5(7) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C8 C7 C6 119.9(6) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 C7 122.0(7) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C10 119.1(7) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N1 C10 C9 118.7(6) . .
N1 C10 C5 121.4(6) . .
C9 C10 C5 119.9(5) . .
N4 C11 O3 125.3(5) . .
N4 C11 C12 114.0(5) . .
O3 C11 C12 120.8(5) . .
N3 C12 C13 124.2(5) . .
N3 C12 C11 116.3(5) . .
C13 C12 C11 119.5(5) . .
C14 C13 C12 118.0(6) . .
C14 C13 H13 121.0 . .
C12 C13 H13 121.0 . .
C13 C14 C15 119.9(6) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 122.9(6) . .
C14 C15 C20 118.7(5) . .
C16 C15 C20 118.3(6) . .
C17 C16 C15 120.3(6) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 120.4(6) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 121.5(7) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 119.3(6) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
N3 C20 C19 119.1(5) . .
N3 C20 C15 120.8(5) . .
C19 C20 C15 120.0(5) . .
N6 C21 O5 124.8(5) . .
N6 C21 C22 115.3(5) . .
O5 C21 C22 119.8(5) . .
N5 C22 C23 123.5(5) . .
N5 C22 C21 115.8(5) . .
C23 C22 C21 120.7(5) . .
C24 C23 C22 118.9(6) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 119.8(6) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C30 118.2(5) . .
C24 C25 C26 123.0(6) . .
C30 C25 C26 118.7(5) . .
C27 C26 C25 120.5(6) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.5(6) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C29 C28 C27 121.2(6) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 119.4(6) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
N5 C30 C29 119.0(5) . .
N5 C30 C25 121.2(5) . .
C29 C30 C25 119.7(5) . .
O7 C31 N8 125.5(5) . .
O7 C31 C32 118.4(5) . .
N8 C31 C32 116.0(5) . .
N7 C32 C33 123.4(5) . .
N7 C32 C31 117.7(5) . .
C33 C32 C31 119.0(5) . .
C34 C33 C32 118.6(6) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C33 C34 C35 120.0(6) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 122.6(6) . .
C34 C35 C40 118.2(5) . .
C36 C35 C40 119.2(6) . .
C37 C36 C35 119.4(7) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 121.4(6) . .
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C39 C38 C37 120.3(7) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 120.0(7) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
N7 C40 C39 119.3(6) . .
N7 C40 C35 121.0(6) . .
C39 C40 C35 119.7(5) . .
N10 C41 C42 123.5(7) . .
N10 C41 H41 118.2 . .
C42 C41 H41 118.2 . .
C43 C42 C41 118.6(7) . .
C43 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C42 C43 C44 118.1(6) . .
C42 C43 H43 121.0 . .
C44 C43 H43 121.0 . .
C45 C44 C43 118.7(7) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
N10 C45 C44 123.4(6) . .
N10 C45 H45 118.3 . .
C44 C45 H45 118.3 . .
N9 C46 C47 122.5(6) . .
N9 C46 H46 118.8 . .
C47 C46 H46 118.8 . .
C48 C47 C46 118.5(6) . .
C48 C47 H47 120.7 . .
C46 C47 H47 120.7 . .
C49 C48 C47 119.4(6) . .
C49 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C48 C49 C50 118.5(6) . .
C48 C49 H49 120.8 . .
C50 C49 H49 120.8 . .
N9 C50 C49 123.4(6) . .
N9 C50 H50 118.3 . .
C49 C50 H50 118.3 . .
O16 Dy2 O16 125.2(2) . 2_665
O16 Dy2 O16 77.76(9) . 4_565
O16 Dy2 O16 77.76(9) 2_665 4_565
O16 Dy2 O16 77.76(9) . 3_655
O16 Dy2 O16 77.76(9) 2_665 3_655
O16 Dy2 O16 125.2(2) 4_565 3_655
O16 Dy2 O14 69.56(15) . .
O16 Dy2 O14 140.66(13) 2_665 .
O16 Dy2 O14 139.91(13) 4_565 .
O16 Dy2 O14 70.07(14) 3_655 .
O16 Dy2 O14 140.65(13) . 2_665
O16 Dy2 O14 69.56(15) 2_665 2_665
O16 Dy2 O14 70.07(14) 4_565 2_665
O16 Dy2 O14 139.91(13) 3_655 2_665
O14 Dy2 O14 125.1(2) . 2_665
O16 Dy2 O14 139.91(13) . 3_655
O16 Dy2 O14 70.07(14) 2_665 3_655
O16 Dy2 O14 140.65(13) 4_565 3_655
O16 Dy2 O14 69.56(15) 3_655 3_655
O14 Dy2 O14 77.75(9) . 3_655
O14 Dy2 O14 77.75(9) 2_665 3_655
O16 Dy2 O14 70.07(14) . 4_565
O16 Dy2 O14 139.91(13) 2_665 4_565
O16 Dy2 O14 69.56(15) 4_565 4_565
O16 Dy2 O14 140.65(13) 3_655 4_565
O14 Dy2 O14 77.75(9) . 4_565
O14 Dy2 O14 77.75(9) 2_665 4_565
O14 Dy2 O14 125.1(2) 3_655 4_565
O18 Zn5 N16 121.32(19) . 3_655
O18 Zn5 O16 112.80(18) . .
N16 Zn5 O16 86.36(17) 3_655 .
O18 Zn5 O15 101.09(17) . .
N16 Zn5 O15 137.57(18) 3_655 .
O16 Zn5 O15 77.69(15) . .
O18 Zn5 N15 102.04(18) . 3_655
N16 Zn5 N15 74.83(18) 3_655 3_655
O16 Zn5 N15 145.16(18) . 3_655
O15 Zn5 N15 96.60(17) . 3_655
O12 Zn6 N14 120.17(19) . 3_655
O12 Zn6 O14 112.33(18) . .
N14 Zn6 O14 86.60(17) 3_655 .
O12 Zn6 O13 101.46(17) . .
N14 Zn6 O13 138.36(19) 3_655 .
O14 Zn6 O13 77.73(16) . .
O12 Zn6 N13 102.20(18) . 3_655
N14 Zn6 N13 74.79(18) 3_655 3_655
O14 Zn6 N13 145.45(18) . 3_655
O13 Zn6 N13 97.02(17) . 3_655
O11 Zn7 N18 167.91(18) . 3_655
O11 Zn7 O12 77.69(16) . .
N18 Zn7 O12 90.29(18) 3_655 .
O11 Zn7 N20 90.33(19) . .
N18 Zn7 N20 101.7(2) 3_655 .
O12 Zn7 N20 162.29(18) . .
O11 Zn7 N17 102.42(18) . 3_655
N18 Zn7 N17 77.59(18) 3_655 3_655
O12 Zn7 N17 85.28(17) . 3_655
N20 Zn7 N17 84.61(19) . 3_655
O11 Zn7 O15 90.67(16) . 3_655
N18 Zn7 O15 89.93(17) 3_655 3_655
O12 Zn7 O15 99.15(15) . 3_655
N20 Zn7 O15 93.93(17) . 3_655
N17 Zn7 O15 166.82(16) 3_655 3_655
O17 Zn8 N12 167.74(19) . .
O17 Zn8 O18 78.30(17) . .
N12 Zn8 O18 89.61(18) . .
O17 Zn8 N19 88.32(19) . .
N12 Zn8 N19 103.9(2) . .
O18 Zn8 N19 162.54(19) . .
O17 Zn8 N11 103.43(19) . .
N12 Zn8 N11 77.66(19) . .
O18 Zn8 N11 86.93(18) . .
N19 Zn8 N11 85.3(2) . .
O17 Zn8 O13 90.18(17) . .
N12 Zn8 O13 89.40(18) . .
O18 Zn8 O13 97.64(16) . .
N19 Zn8 O13 93.52(19) . .
N11 Zn8 O13 166.28(17) . .
C51 O11 Zn7 113.1(4) . .
N12 O12 Zn6 113.9(3) . .
N12 O12 Zn7 110.0(3) . .
Zn6 O12 Zn7 135.5(2) . .
C61 O13 Zn6 108.0(4) . .
C61 O13 Zn8 104.9(4) . .
Zn6 O13 Zn8 103.18(18) . .
N14 O14 Zn6 111.1(3) . .
N14 O14 Dy2 122.2(3) . .
Zn6 O14 Dy2 120.30(17) . .
C71 O15 Zn5 108.0(3) . .
C71 O15 Zn7 103.2(3) . 4_565
Zn5 O15 Zn7 103.33(18) . 4_565
N16 O16 Zn5 110.8(3) . .
N16 O16 Dy2 122.2(3) . .
Zn5 O16 Dy2 120.24(17) . .
C81 O17 Zn8 112.4(4) . .
N18 O18 Zn5 113.0(3) . .
N18 O18 Zn8 109.9(3) . .
Zn5 O18 Zn8 136.0(2) . .
C52 N11 C60 119.6(6) . .
C52 N11 Zn8 110.0(4) . .
C60 N11 Zn8 130.4(4) . .
C51 N12 O12 113.3(5) . .
C51 N12 Zn8 117.7(4) . .
O12 N12 Zn8 128.5(4) . .
C62 N13 C70 118.0(5) . .
C62 N13 Zn6 111.3(4) . 4_565
C70 N13 Zn6 130.4(4) . 4_565
C61 N14 O14 114.9(5) . .
C61 N14 Zn6 121.0(4) . 4_565
O14 N14 Zn6 123.5(4) . 4_565
C72 N15 C80 118.1(5) . .
C72 N15 Zn5 110.8(4) . 4_565
C80 N15 Zn5 130.7(4) . 4_565
C71 N16 O16 114.6(5) . .
C71 N16 Zn5 121.2(4) . 4_565
O16 N16 Zn5 123.5(3) . 4_565
C82 N17 C90 119.9(5) . .
C82 N17 Zn7 109.6(4) . 4_565
C90 N17 Zn7 129.9(4) . 4_565
C81 N18 O18 113.3(5) . .
C81 N18 Zn7 118.6(4) . 4_565
O18 N18 Zn7 128.0(4) . 4_565
C95 N19 C91 117.9(6) . .
C95 N19 Zn8 119.6(5) . .
C91 N19 Zn8 120.4(4) . .
C96 N20 C100 118.4(6) . .
C96 N20 Zn7 119.4(5) . .
C100 N20 Zn7 121.0(4) . .
O11 C51 N12 125.1(5) . .
O11 C51 C52 118.4(5) . .
N12 C51 C52 116.5(5) . .
N11 C52 C53 123.5(6) . .
N11 C52 C51 117.6(6) . .
C53 C52 C51 118.9(6) . .
C54 C53 C52 118.4(7) . .
C54 C53 H53 120.8 . .
C52 C53 H53 120.8 . .
C53 C54 C55 119.3(7) . .
C53 C54 H54 120.4 . .
C55 C54 H54 120.4 . .
C54 C55 C56 122.1(8) . .
C54 C55 C60 119.3(7) . .
C56 C55 C60 118.6(8) . .
C55 C56 C57 119.8(9) . .
C55 C56 H56 120.1 . .
C57 C56 H56 120.1 . .
C58 C57 C56 120.1(7) . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 120.7(8) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C58 C59 C60 121.2(8) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
N11 C60 C59 120.6(6) . .
N11 C60 C55 119.9(6) . .
C59 C60 C55 119.5(6) . .
N14 C61 O13 123.6(5) . .
N14 C61 C62 115.4(5) . .
O13 C61 C62 121.1(5) . .
N13 C62 C63 123.2(6) . .
N13 C62 C61 115.9(5) . .
C63 C62 C61 120.9(6) . .
C64 C63 C62 118.9(6) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
C63 C64 C65 120.2(6) . .
C63 C64 H64 119.9 . .
C65 C64 H64 119.9 . .
C64 C65 C70 118.1(6) . .
C64 C65 C66 122.8(6) . .
C70 C65 C66 119.1(6) . .
C67 C66 C65 120.2(7) . .
C67 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C66 C67 C68 120.4(6) . .
C66 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
C69 C68 C67 121.0(7) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C70 119.9(7) . .
C68 C69 H69 120.1 . .
C70 C69 H69 120.1 . .
N13 C70 C69 119.1(6) . .
N13 C70 C65 121.5(6) . .
C69 C70 C65 119.3(6) . .
N16 C71 O15 124.2(5) . .
N16 C71 C72 114.7(5) . .
O15 C71 C72 121.1(5) . .
N15 C72 C73 123.2(6) . .
N15 C72 C71 116.8(5) . .
C73 C72 C71 120.0(5) . .
C74 C73 C72 119.7(6) . .
C74 C73 H73 120.2 . .
C72 C73 H73 120.2 . .
C73 C74 C75 118.9(6) . .
C73 C74 H74 120.5 . .
C75 C74 H74 120.5 . .
C80 C75 C76 119.4(5) . .
C80 C75 C74 118.5(6) . .
C76 C75 C74 122.1(6) . .
C77 C76 C75 120.3(6) . .
C77 C76 H76 119.8 . .
C75 C76 H76 119.8 . .
C76 C77 C78 119.5(6) . .
C76 C77 H77 120.2 . .
C78 C77 H77 120.2 . .
C79 C78 C77 122.0(6) . .
C79 C78 H78 119.0 . .
C77 C78 H78 119.0 . .
C78 C79 C80 119.0(6) . .
C78 C79 H79 120.5 . .
C80 C79 H79 120.5 . .
N15 C80 C75 121.4(5) . .
N15 C80 C79 118.8(5) . .
C75 C80 C79 119.7(5) . .
O17 C81 N18 125.9(5) . .
O17 C81 C82 118.2(5) . .
N18 C81 C82 115.8(5) . .
N17 C82 C83 122.6(5) . .
N17 C82 C81 117.9(5) . .
C83 C82 C81 119.4(6) . .
C84 C83 C82 118.6(6) . .
C84 C83 H83 120.7 . .
C82 C83 H83 120.7 . .
C83 C84 C85 120.3(6) . .
C83 C84 H84 119.8 . .
C85 C84 H84 119.8 . .
C84 C85 C86 123.9(6) . .
C84 C85 C90 118.2(5) . .
C86 C85 C90 117.9(6) . .
C87 C86 C85 120.7(7) . .
C87 C86 H86 119.6 . .
C85 C86 H86 119.6 . .
C86 C87 C88 120.5(6) . .
C86 C87 H87 119.8 . .
C88 C87 H87 119.8 . .
C89 C88 C87 120.5(7) . .
C89 C88 H88 119.7 . .
C87 C88 H88 119.7 . .
C88 C89 C90 120.7(7) . .
C88 C89 H89 119.6 . .
C90 C89 H89 119.6 . .
N17 C90 C89 120.1(6) . .
N17 C90 C85 120.3(6) . .
C89 C90 C85 119.6(5) . .
N19 C91 C92 122.5(6) . .
N19 C91 H91 118.7 . .
C92 C91 H91 118.7 . .
C93 C92 C91 119.0(7) . .
C93 C92 H92 120.5 . .
C91 C92 H92 120.5 . .
C92 C93 C94 118.6(6) . .
C92 C93 H93 120.7 . .
C94 C93 H93 120.7 . .
C95 C94 C93 118.4(6) . .
C95 C94 H94 120.8 . .
C93 C94 H94 120.8 . .
N19 C95 C94 123.4(6) . .
N19 C95 H95 118.3 . .
C94 C95 H95 118.3 . .
N20 C96 C97 122.7(7) . .
N20 C96 H96 118.7 . .
C97 C96 H96 118.7 . .
C98 C97 C96 118.1(7) . .
C98 C97 H97 120.9 . .
C96 C97 H97 120.9 . .
C99 C98 C97 119.5(6) . .
C99 C98 H98 120.2 . .
C97 C98 H98 120.2 . .
C98 C99 C100 119.1(7) . .
C98 C99 H99 120.5 . .
C100 C99 H99 120.5 . .
N20 C100 C99 122.1(6) . .
N20 C100 H10 118.9 . .
C99 C100 H10 118.9 . .
O21 S1 O19 113.3(5) . .
O21 S1 O20 116.5(7) . .
O19 S1 O20 113.8(7) . .
O21 S1 C101 103.9(5) . .
O19 S1 C101 103.9(6) . .
O20 S1 C101 103.4(5) . .
F3 C101 F2 111.9(11) . .
F3 C101 F1 104.9(10) . .
F2 C101 F1 105.7(8) . .
F3 C101 S1 112.2(7) . .
F2 C101 S1 111.7(8) . .
F1 C101 S1 110.0(8) . .
O24 S2 O22 113.0(9) . .
O24 S2 O23 116.2(6) . .
O22 S2 O23 114.4(8) . .
O24 S2 C102 103.0(8) . .
O22 S2 C102 105.0(7) . .
O23 S2 C102 103.3(8) . .
F4 C102 F6 108.9(13) . .
F4 C102 F5 106.4(13) . .
F6 C102 F5 104.5(17) . .
F4 C102 S2 113.0(15) . .
F6 C102 S2 113.2(11) . .
F5 C102 S2 110.3(10) . .
C103 O26 C104 117.0(8) . .
O25 C103 O26 122.4(11) . .
O25 C103 C106 126.0(11) . .
O26 C103 C106 111.2(9) . .
O26 C104 C105 108.6(8) . .
O26 C104 H10B 110.0 . .
C105 C104 H10B 110.0 . .
O26 C104 H10C 110.0 . .
C105 C104 H10C 110.0 . .
H10B C104 H10C 108.3 . .
C104 C105 H10D 109.5 . .
C104 C105 H10E 109.5 . .
H10D C105 H10E 109.5 . .
C104 C105 H10F 109.5 . .
H10D C105 H10F 109.5 . .
H10E C105 H10F 109.5 . .
C103 C106 H10G 109.5 . .
C103 C106 H10H 109.5 . .
H10G C106 H10H 109.5 . .
C103 C106 H10I 109.5 . .
H10G C106 H10I 109.5 . .
H10H C106 H10I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O6 2.352(4) .
Dy1 O6 2.352(4) 2_775
Dy1 O6 2.352(4) 3_755
Dy1 O6 2.352(4) 4_575
Dy1 O4 2.359(4) 3_755
Dy1 O4 2.359(4) 2_775
Dy1 O4 2.359(4) 4_575
Dy1 O4 2.359(4) .
Zn1 O1 2.000(4) .
Zn1 N8 2.025(5) 4_575
Zn1 O2 2.136(4) .
Zn1 N9 2.152(5) .
Zn1 N7 2.246(5) 4_575
Zn1 O5 2.375(4) .
Zn2 O7 1.998(4) .
Zn2 N2 2.027(4) .
Zn2 O8 2.137(4) .
Zn2 N10 2.171(5) .
Zn2 N1 2.235(5) .
Zn2 O3 2.349(4) 3_755
Zn3 O2 1.975(4) .
Zn3 N4 2.034(5) .
Zn3 O4 2.060(4) 3_755
Zn3 O3 2.080(4) 3_755
Zn3 N3 2.264(5) .
Zn4 O8 1.979(4) .
Zn4 N6 2.041(4) .
Zn4 O6 2.065(4) 3_755
Zn4 O5 2.081(4) 3_755
Zn4 N5 2.288(4) .
O1 C1 1.295(7) .
O2 N2 1.391(6) .
O3 C11 1.300(7) .
O3 Zn3 2.080(4) 4_575
O3 Zn2 2.349(4) 4_575
O4 N4 1.369(6) .
O4 Zn3 2.060(4) 4_575
O5 C21 1.319(6) .
O5 Zn4 2.081(4) 4_575
O6 N6 1.366(6) .
O6 Zn4 2.065(4) 4_575
O7 C31 1.290(7) .
O8 N8 1.401(5) .
N1 C2 1.331(7) .
N1 C10 1.375(7) .
N2 C1 1.302(8) .
N3 C12 1.330(7) .
N3 C20 1.377(7) .
N4 C11 1.297(7) .
N5 C22 1.339(7) .
N5 C30 1.365(7) .
N6 C21 1.285(7) .
N7 C32 1.317(8) .
N7 C40 1.369(7) .
N7 Zn1 2.246(5) 3_755
N8 C31 1.305(7) .
N8 Zn1 2.025(5) 3_755
N9 C50 1.340(7) .
N9 C46 1.350(8) .
N10 C41 1.321(8) .
N10 C45 1.339(8) .
C1 C2 1.496(7) .
C2 C3 1.404(9) .
C3 C4 1.396(8) .
C3 H3 0.9500 .
C4 C5 1.406(10) .
C4 H4 0.9500 .
C5 C6 1.403(9) .
C5 C10 1.419(9) .
C6 C7 1.401(11) .
C6 H6 0.9500 .
C7 C8 1.381(12) .
C7 H7 0.9500 .
C8 C9 1.379(8) .
C8 H8 0.9500 .
C9 C10 1.402(9) .
C9 H9 0.9500 .
C11 C12 1.493(8) .
C12 C13 1.411(8) .
C13 C14 1.383(9) .
C13 H13 0.9500 .
C14 C15 1.398(10) .
C14 H14 0.9500 .
C15 C16 1.414(9) .
C15 C20 1.435(8) .
C16 C17 1.390(11) .
C16 H16 0.9500 .
C17 C18 1.385(10) .
C17 H17 0.9500 .
C18 C19 1.380(8) .
C18 H18 0.9500 .
C19 C20 1.411(8) .
C19 H19 0.9500 .
C21 C22 1.490(8) .
C22 C23 1.406(8) .
C23 C24 1.361(8) .
C23 H23 0.9500 .
C24 C25 1.408(9) .
C24 H24 0.9500 .
C25 C30 1.429(8) .
C25 C26 1.440(8) .
C26 C27 1.351(10) .
C26 H26 0.9500 .
C27 C28 1.418(9) .
C27 H27 0.9500 .
C28 C29 1.386(9) .
C28 H28 0.9500 .
C29 C30 1.413(8) .
C29 H29 0.9500 .
C31 C32 1.496(7) .
C32 C33 1.428(8) .
C33 C34 1.356(8) .
C33 H33 0.9500 .
C34 C35 1.408(10) .
C34 H34 0.9500 .
C35 C36 1.429(8) .
C35 C40 1.432(9) .
C36 C37 1.384(12) .
C36 H36 0.9500 .
C37 C38 1.415(12) .
C37 H37 0.9500 .
C38 C39 1.379(9) .
C38 H38 0.9500 .
C39 C40 1.423(9) .
C39 H39 0.9500 .
C41 C42 1.395(9) .
C41 H41 0.9500 .
C42 C43 1.384(11) .
C42 H42 0.9500 .
C43 C44 1.401(10) .
C43 H43 0.9500 .
C44 C45 1.377(9) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.398(8) .
C46 H46 0.9500 .
C47 C48 1.389(10) .
C47 H47 0.9500 .
C48 C49 1.376(10) .
C48 H48 0.9500 .
C49 C50 1.392(8) .
C49 H49 0.9500 .
C50 H50 0.9500 .
Dy2 O16 2.345(4) .
Dy2 O16 2.345(4) 2_665
Dy2 O16 2.345(4) 4_565
Dy2 O16 2.345(4) 3_655
Dy2 O14 2.348(4) .
Dy2 O14 2.348(4) 2_665
Dy2 O14 2.348(4) 3_655
Dy2 O14 2.348(4) 4_565
Zn5 O18 1.974(4) .
Zn5 N16 2.036(5) 3_655
Zn5 O16 2.078(4) .
Zn5 O15 2.080(4) .
Zn5 N15 2.279(5) 3_655
Zn6 O12 1.977(4) .
Zn6 N14 2.041(5) 3_655
Zn6 O14 2.069(4) .
Zn6 O13 2.084(4) .
Zn6 N13 2.269(5) 3_655
Zn7 O11 2.003(4) .
Zn7 N18 2.031(5) 3_655
Zn7 O12 2.148(4) .
Zn7 N20 2.189(5) .
Zn7 N17 2.242(5) 3_655
Zn7 O15 2.302(4) 3_655
Zn8 O17 2.009(4) .
Zn8 N12 2.043(5) .
Zn8 O18 2.147(4) .
Zn8 N19 2.186(5) .
Zn8 N11 2.237(5) .
Zn8 O13 2.336(5) .
O11 C51 1.283(7) .
O12 N12 1.386(6) .
O13 C61 1.314(7) .
O14 N14 1.369(6) .
O15 C71 1.311(7) .
O15 Zn7 2.302(4) 4_565
O16 N16 1.372(6) .
O17 C81 1.290(7) .
O18 N18 1.398(6) .
N11 C52 1.330(8) .
N11 C60 1.363(8) .
N12 C51 1.310(8) .
N13 C62 1.346(8) .
N13 C70 1.373(7) .
N13 Zn6 2.269(5) 4_565
N14 C61 1.298(8) .
N14 Zn6 2.041(5) 4_565
N15 C72 1.325(7) .
N15 C80 1.377(7) .
N15 Zn5 2.279(5) 4_565
N16 C71 1.295(7) .
N16 Zn5 2.036(5) 4_565
N17 C82 1.326(8) .
N17 C90 1.362(7) .
N17 Zn7 2.242(5) 4_565
N18 C81 1.306(8) .
N18 Zn7 2.031(5) 4_565
N19 C95 1.339(8) .
N19 C91 1.346(8) .
N20 C96 1.343(8) .
N20 C100 1.344(9) .
C51 C52 1.487(8) .
C52 C53 1.395(10) .
C53 C54 1.387(10) .
C53 H53 0.9500 .
C54 C55 1.396(11) .
C54 H54 0.9500 .
C55 C56 1.410(11) .
C55 C60 1.426(11) .
C56 C57 1.413(13) .
C56 H56 0.9500 .
C57 C58 1.396(14) .
C57 H57 0.9500 .
C58 C59 1.352(10) .
C58 H58 0.9500 .
C59 C60 1.409(10) .
C59 H59 0.9500 .
C61 C62 1.463(8) .
C62 C63 1.403(9) .
C63 C64 1.364(9) .
C63 H63 0.9500 .
C64 C65 1.404(10) .
C64 H64 0.9500 .
C65 C70 1.421(9) .
C65 C66 1.432(9) .
C66 C67 1.370(11) .
C66 H66 0.9500 .
C67 C68 1.405(11) .
C67 H67 0.9500 .
C68 C69 1.380(9) .
C68 H68 0.9500 .
C69 C70 1.417(9) .
C69 H69 0.9500 .
C71 C72 1.474(8) .
C72 C73 1.420(8) .
C73 C74 1.342(9) .
C73 H73 0.9500 .
C74 C75 1.430(9) .
C74 H74 0.9500 .
C75 C80 1.409(8) .
C75 C76 1.420(9) .
C76 C77 1.376(10) .
C76 H76 0.9500 .
C77 C78 1.393(10) .
C77 H77 0.9500 .
C78 C79 1.384(9) .
C78 H78 0.9500 .
C79 C80 1.410(8) .
C79 H79 0.9500 .
C81 C82 1.491(8) .
C82 C83 1.411(9) .
C83 C84 1.364(8) .
C83 H83 0.9500 .
C84 C85 1.398(10) .
C84 H84 0.9500 .
C85 C86 1.432(8) .
C85 C90 1.433(9) .
C86 C87 1.371(11) .
C86 H86 0.9500 .
C87 C88 1.408(11) .
C87 H87 0.9500 .
C88 C89 1.370(8) .
C88 H88 0.9500 .
C89 C90 1.408(9) .
C89 H89 0.9500 .
C91 C92 1.397(9) .
C91 H91 0.9500 .
C92 C93 1.391(10) .
C92 H92 0.9500 .
C93 C94 1.396(11) .
C93 H93 0.9500 .
C94 C95 1.392(9) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 C97 1.391(9) .
C96 H96 0.9500 .
C97 C98 1.382(12) .
C97 H97 0.9500 .
C98 C99 1.381(11) .
C98 H98 0.9500 .
C99 C100 1.383(9) .
C99 H99 0.9500 .
C100 H10 0.9500 .
S1 O21 1.411(9) .
S1 O19 1.419(8) .
S1 O20 1.431(9) .
S1 C101 1.803(10) .
C101 F3 1.311(12) .
C101 F2 1.312(13) .
C101 F1 1.344(13) .
S2 O24 1.398(11) .
S2 O22 1.404(11) .
S2 O23 1.442(10) .
S2 C102 1.768(18) .
F4 C102 1.320(19) .
F5 C102 1.37(2) .
F6 C102 1.333(18) .
O25 C103 1.239(12) .
O26 C103 1.330(11) .
O26 C104 1.444(11) .
C103 C106 1.448(17) .
C104 C105 1.482(14) .
C104 H10B 0.9900 .
C104 H10C 0.9900 .
C105 H10D 0.9800 .
C105 H10E 0.9800 .
C105 H10F 0.9800 .
C106 H10G 0.9800 .
C106 H10H 0.9800 .
C106 H10I 0.9800 .
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_4
Zn3 O2 N2 C1 166.7(4) . .
Zn1 O2 N2 C1 -4.9(5) . .
Zn3 O2 N2 Zn2 -10.6(5) . .
Zn1 O2 N2 Zn2 177.7(3) . .
Zn3 O4 N4 C11 -13.9(6) 4_575 .
Dy1 O4 N4 C11 -164.2(4) . .
Zn3 O4 N4 Zn3 175.8(2) 4_575 .
Dy1 O4 N4 Zn3 25.5(5) . .
Zn4 O6 N6 C21 13.0(5) 4_575 .
Dy1 O6 N6 C21 165.3(4) . .
Zn4 O6 N6 Zn4 -175.1(2) 4_575 .
Dy1 O6 N6 Zn4 -22.8(5) . .
Zn4 O8 N8 C31 -165.6(4) . .
Zn2 O8 N8 C31 4.0(5) . .
Zn4 O8 N8 Zn1 11.9(5) . 3_755
Zn2 O8 N8 Zn1 -178.5(3) . 3_755
Zn1 O1 C1 N2 3.6(7) . .
Zn1 O1 C1 C2 -175.3(4) . .
O2 N2 C1 O1 1.2(8) . .
Zn2 N2 C1 O1 178.8(4) . .
O2 N2 C1 C2 -179.9(4) . .
Zn2 N2 C1 C2 -2.3(6) . .
C10 N1 C2 C3 0.7(8) . .
Zn2 N1 C2 C3 -173.8(5) . .
C10 N1 C2 C1 179.6(5) . .
Zn2 N1 C2 C1 5.1(6) . .
O1 C1 C2 N1 176.7(5) . .
N2 C1 C2 N1 -2.3(7) . .
O1 C1 C2 C3 -4.4(8) . .
N2 C1 C2 C3 176.6(5) . .
N1 C2 C3 C4 1.6(9) . .
C1 C2 C3 C4 -177.3(6) . .
C2 C3 C4 C5 -2.1(10) . .
C3 C4 C5 C6 -178.6(7) . .
C3 C4 C5 C10 0.5(10) . .
C4 C5 C6 C7 178.9(7) . .
C10 C5 C6 C7 -0.2(11) . .
C5 C6 C7 C8 -1.7(12) . .
C6 C7 C8 C9 2.0(12) . .
C7 C8 C9 C10 -0.3(11) . .
C2 N1 C10 C9 176.7(5) . .
Zn2 N1 C10 C9 -10.2(8) . .
C2 N1 C10 C5 -2.4(8) . .
Zn2 N1 C10 C5 170.7(4) . .
C8 C9 C10 N1 179.3(6) . .
C8 C9 C10 C5 -1.6(9) . .
C6 C5 C10 N1 -179.1(6) . .
C4 C5 C10 N1 1.8(9) . .
C6 C5 C10 C9 1.9(9) . .
C4 C5 C10 C9 -177.2(6) . .
O4 N4 C11 O3 -3.7(8) . .
Zn3 N4 C11 O3 166.9(4) . .
O4 N4 C11 C12 175.6(5) . .
Zn3 N4 C11 C12 -13.8(7) . .
Zn3 O3 C11 N4 18.6(7) 4_575 .
Zn2 O3 C11 N4 -89.3(6) 4_575 .
Zn3 O3 C11 C12 -160.7(4) 4_575 .
Zn2 O3 C11 C12 91.4(5) 4_575 .
C20 N3 C12 C13 -4.8(9) . .
Zn3 N3 C12 C13 171.2(5) . .
C20 N3 C12 C11 177.7(5) . .
Zn3 N3 C12 C11 -6.3(6) . .
N4 C11 C12 N3 12.8(8) . .
O3 C11 C12 N3 -167.8(5) . .
N4 C11 C12 C13 -164.8(6) . .
O3 C11 C12 C13 14.6(9) . .
N3 C12 C13 C14 3.2(10) . .
C11 C12 C13 C14 -179.4(6) . .
C12 C13 C14 C15 1.0(10) . .
C13 C14 C15 C16 172.8(7) . .
C13 C14 C15 C20 -3.3(10) . .
C14 C15 C16 C17 -176.6(7) . .
C20 C15 C16 C17 -0.4(10) . .
C15 C16 C17 C18 -1.9(10) . .
C16 C17 C18 C19 1.9(10) . .
C17 C18 C19 C20 0.4(10) . .
C12 N3 C20 C19 -175.1(5) . .
Zn3 N3 C20 C19 9.7(8) . .
C12 N3 C20 C15 2.2(8) . .
Zn3 N3 C20 C15 -173.0(4) . .
C18 C19 C20 N3 174.6(6) . .
C18 C19 C20 C15 -2.7(9) . .
C14 C15 C20 N3 1.8(9) . .
C16 C15 C20 N3 -174.6(6) . .
C14 C15 C20 C19 179.0(6) . .
C16 C15 C20 C19 2.7(9) . .
O6 N6 C21 O5 3.1(8) . .
Zn4 N6 C21 O5 -169.1(4) . .
O6 N6 C21 C22 -173.2(4) . .
Zn4 N6 C21 C22 14.6(7) . .
Zn4 O5 C21 N6 -16.8(7) 4_575 .
Zn1 O5 C21 N6 91.1(6) . .
Zn4 O5 C21 C22 159.3(4) 4_575 .
Zn1 O5 C21 C22 -92.8(5) . .
C30 N5 C22 C23 2.3(8) . .
Zn4 N5 C22 C23 -171.5(5) . .
C30 N5 C22 C21 -177.9(5) . .
Zn4 N5 C22 C21 8.3(6) . .
N6 C21 C22 N5 -14.9(7) . .
O5 C21 C22 N5 168.5(5) . .
N6 C21 C22 C23 164.8(6) . .
O5 C21 C22 C23 -11.7(8) . .
N5 C22 C23 C24 -2.3(10) . .
C21 C22 C23 C24 178.0(6) . .
C22 C23 C24 C25 -0.3(11) . .
C23 C24 C25 C30 2.5(10) . .
C23 C24 C25 C26 -174.1(7) . .
C24 C25 C26 C27 176.5(7) . .
C30 C25 C26 C27 0.0(10) . .
C25 C26 C27 C28 1.8(11) . .
C26 C27 C28 C29 -1.2(10) . .
C27 C28 C29 C30 -1.2(10) . .
C22 N5 C30 C29 176.8(5) . .
Zn4 N5 C30 C29 -10.8(8) . .
C22 N5 C30 C25 0.1(8) . .
Zn4 N5 C30 C25 172.5(4) . .
C28 C29 C30 N5 -173.8(6) . .
C28 C29 C30 C25 3.0(9) . .
C24 C25 C30 N5 -2.5(9) . .
C26 C25 C30 N5 174.3(6) . .
C24 C25 C30 C29 -179.1(6) . .
C26 C25 C30 C29 -2.4(9) . .
Zn2 O7 C31 N8 -3.7(7) . .
Zn2 O7 C31 C32 176.0(4) . .
O8 N8 C31 O7 -0.4(8) . .
Zn1 N8 C31 O7 -178.3(4) 3_755 .
O8 N8 C31 C32 179.8(4) . .
Zn1 N8 C31 C32 2.0(7) 3_755 .
C40 N7 C32 C33 0.7(8) . .
Zn1 N7 C32 C33 174.2(4) 3_755 .
C40 N7 C32 C31 -178.7(5) . .
Zn1 N7 C32 C31 -5.2(6) 3_755 .
O7 C31 C32 N7 -177.2(5) . .
N8 C31 C32 N7 2.6(8) . .
O7 C31 C32 C33 3.4(8) . .
N8 C31 C32 C33 -176.8(5) . .
N7 C32 C33 C34 -1.7(9) . .
C31 C32 C33 C34 177.7(5) . .
C32 C33 C34 C35 0.8(9) . .
C33 C34 C35 C36 178.9(6) . .
C33 C34 C35 C40 1.0(9) . .
C34 C35 C36 C37 -176.9(6) . .
C40 C35 C36 C37 0.9(9) . .
C35 C36 C37 C38 0.0(10) . .
C36 C37 C38 C39 -0.8(11) . .
C37 C38 C39 C40 0.6(10) . .
C32 N7 C40 C39 -177.7(5) . .
Zn1 N7 C40 C39 10.4(8) 3_755 .
C32 N7 C40 C35 1.2(8) . .
Zn1 N7 C40 C35 -170.7(4) 3_755 .
C38 C39 C40 N7 179.3(6) . .
C38 C39 C40 C35 0.4(9) . .
C34 C35 C40 N7 -2.0(8) . .
C36 C35 C40 N7 180.0(5) . .
C34 C35 C40 C39 176.9(5) . .
C36 C35 C40 C39 -1.1(8) . .
C45 N10 C41 C42 2.3(11) . .
Zn2 N10 C41 C42 -163.7(6) . .
N10 C41 C42 C43 -1.0(12) . .
C41 C42 C43 C44 -0.2(12) . .
C42 C43 C44 C45 0.0(12) . .
C41 N10 C45 C44 -2.5(10) . .
Zn2 N10 C45 C44 163.3(5) . .
C43 C44 C45 N10 1.4(11) . .
C50 N9 C46 C47 0.4(9) . .
Zn1 N9 C46 C47 -168.4(5) . .
N9 C46 C47 C48 -0.6(10) . .
C46 C47 C48 C49 0.3(10) . .
C47 C48 C49 C50 0.2(10) . .
C46 N9 C50 C49 0.0(9) . .
Zn1 N9 C50 C49 168.8(5) . .
C48 C49 C50 N9 -0.3(10) . .
Zn6 O12 N12 C51 -165.7(4) . .
Zn7 O12 N12 C51 6.7(6) . .
Zn6 O12 N12 Zn8 6.1(6) . .
Zn7 O12 N12 Zn8 178.5(3) . .
Zn6 O14 N14 C61 13.4(6) . .
Dy2 O14 N14 C61 165.3(4) . .
Zn6 O14 N14 Zn6 -175.4(2) . 4_565
Dy2 O14 N14 Zn6 -23.6(6) . 4_565
Zn5 O16 N16 C71 -13.6(6) . .
Dy2 O16 N16 C71 -164.7(4) . .
Zn5 O16 N16 Zn5 175.8(2) . 4_565
Dy2 O16 N16 Zn5 24.7(6) . 4_565
Zn5 O18 N18 C81 166.3(4) . .
Zn8 O18 N18 C81 -3.6(5) . .
Zn5 O18 N18 Zn7 -10.3(6) . 4_565
Zn8 O18 N18 Zn7 179.7(3) . 4_565
Zn7 O11 C51 N12 -5.5(7) . .
Zn7 O11 C51 C52 173.4(4) . .
O12 N12 C51 O11 -1.2(8) . .
Zn8 N12 C51 O11 -174.0(4) . .
O12 N12 C51 C52 179.8(5) . .
Zn8 N12 C51 C52 7.1(7) . .
C60 N11 C52 C53 -1.8(10) . .
Zn8 N11 C52 C53 176.2(6) . .
C60 N11 C52 C51 178.8(5) . .
Zn8 N11 C52 C51 -3.2(7) . .
O11 C51 C52 N11 178.8(5) . .
N12 C51 C52 N11 -2.1(8) . .
O11 C51 C52 C53 -0.6(9) . .
N12 C51 C52 C53 178.4(6) . .
N11 C52 C53 C54 -0.8(12) . .
C51 C52 C53 C54 178.6(8) . .
C52 C53 C54 C55 2.9(14) . .
C53 C54 C55 C56 176.0(10) . .
C53 C54 C55 C60 -2.6(15) . .
C54 C55 C56 C57 -179.5(11) . .
C60 C55 C56 C57 -0.9(16) . .
C55 C56 C57 C58 1.9(17) . .
C56 C57 C58 C59 -2.3(16) . .
C57 C58 C59 C60 1.8(14) . .
C52 N11 C60 C59 -176.8(6) . .
Zn8 N11 C60 C59 5.7(9) . .
C52 N11 C60 C55 2.1(10) . .
Zn8 N11 C60 C55 -175.4(6) . .
C58 C59 C60 N11 178.1(7) . .
C58 C59 C60 C55 -0.8(12) . .
C54 C55 C60 N11 0.1(12) . .
C56 C55 C60 N11 -178.6(8) . .
C54 C55 C60 C59 179.0(9) . .
C56 C55 C60 C59 0.3(13) . .
O14 N14 C61 O13 3.8(9) . .
Zn6 N14 C61 O13 -167.6(5) 4_565 .
O14 N14 C61 C62 -174.3(5) . .
Zn6 N14 C61 C62 14.3(8) 4_565 .
Zn6 O13 C61 N14 -18.5(8) . .
Zn8 O13 C61 N14 91.1(6) . .
Zn6 O13 C61 C62 159.6(5) . .
Zn8 O13 C61 C62 -90.9(6) . .
C70 N13 C62 C63 3.3(9) . .
Zn6 N13 C62 C63 -171.2(5) 4_565 .
C70 N13 C62 C61 -177.8(5) . .
Zn6 N13 C62 C61 7.7(7) 4_565 .
N14 C61 C62 N13 -14.2(8) . .
O13 C61 C62 N13 167.5(6) . .
N14 C61 C62 C63 164.7(6) . .
O13 C61 C62 C63 -13.5(9) . .
N13 C62 C63 C64 -2.0(10) . .
C61 C62 C63 C64 179.1(6) . .
C62 C63 C64 C65 -1.4(11) . .
C63 C64 C65 C70 3.2(10) . .
C63 C64 C65 C66 -174.6(7) . .
C64 C65 C66 C67 176.3(7) . .
C70 C65 C66 C67 -1.4(10) . .
C65 C66 C67 C68 2.1(10) . .
C66 C67 C68 C69 -0.3(10) . .
C67 C68 C69 C70 -2.2(10) . .
C62 N13 C70 C69 175.7(6) . .
Zn6 N13 C70 C69 -11.0(8) 4_565 .
C62 N13 C70 C65 -1.3(8) . .
Zn6 N13 C70 C65 172.0(4) 4_565 .
C68 C69 C70 N13 -174.2(6) . .
C68 C69 C70 C65 2.9(9) . .
C64 C65 C70 N13 -1.9(9) . .
C66 C65 C70 N13 176.0(6) . .
C64 C65 C70 C69 -178.9(6) . .
C66 C65 C70 C69 -1.0(9) . .
O16 N16 C71 O15 -3.5(8) . .
Zn5 N16 C71 O15 167.3(4) 4_565 .
O16 N16 C71 C72 174.8(5) . .
Zn5 N16 C71 C72 -14.3(7) 4_565 .
Zn5 O15 C71 N16 18.3(7) . .
Zn7 O15 C71 N16 -90.7(6) 4_565 .
Zn5 O15 C71 C72 -159.9(4) . .
Zn7 O15 C71 C72 91.1(5) 4_565 .
C80 N15 C72 C73 -2.7(9) . .
Zn5 N15 C72 C73 171.3(5) 4_565 .
C80 N15 C72 C71 178.2(5) . .
Zn5 N15 C72 C71 -7.8(6) 4_565 .
N16 C71 C72 N15 14.4(8) . .
O15 C71 C72 N15 -167.2(5) . .
N16 C71 C72 C73 -164.7(6) . .
O15 C71 C72 C73 13.7(9) . .
N15 C72 C73 C74 -0.3(10) . .
C71 C72 C73 C74 178.8(6) . .
C72 C73 C74 C75 4.2(11) . .
C73 C74 C75 C80 -5.1(10) . .
C73 C74 C75 C76 173.9(7) . .
C80 C75 C76 C77 0.9(10) . .
C74 C75 C76 C77 -178.1(7) . .
C75 C76 C77 C78 -2.7(11) . .
C76 C77 C78 C79 1.9(12) . .
C77 C78 C79 C80 0.6(11) . .
C72 N15 C80 C75 1.6(8) . .
Zn5 N15 C80 C75 -171.0(4) 4_565 .
C72 N15 C80 C79 -176.9(6) . .
Zn5 N15 C80 C79 10.5(8) 4_565 .
C76 C75 C80 N15 -176.8(6) . .
C74 C75 C80 N15 2.2(9) . .
C76 C75 C80 C79 1.6(9) . .
C74 C75 C80 C79 -179.3(6) . .
C78 C79 C80 N15 176.1(6) . .
C78 C79 C80 C75 -2.4(10) . .
Zn8 O17 C81 N18 4.1(7) . .
Zn8 O17 C81 C82 -177.3(4) . .
O18 N18 C81 O17 -0.1(8) . .
Zn7 N18 C81 O17 176.9(4) 4_565 .
O18 N18 C81 C82 -178.8(4) . .
Zn7 N18 C81 C82 -1.7(7) 4_565 .
C90 N17 C82 C83 -0.8(8) . .
Zn7 N17 C82 C83 -172.7(4) 4_565 .
C90 N17 C82 C81 177.7(5) . .
Zn7 N17 C82 C81 5.8(6) 4_565 .
O17 C81 C82 N17 178.0(5) . .
N18 C81 C82 N17 -3.3(8) . .
O17 C81 C82 C83 -3.5(8) . .
N18 C81 C82 C83 175.3(5) . .
N17 C82 C83 C84 2.0(9) . .
C81 C82 C83 C84 -176.5(5) . .
C82 C83 C84 C85 -0.8(9) . .
C83 C84 C85 C86 179.1(6) . .
C83 C84 C85 C90 -1.4(9) . .
C84 C85 C86 C87 -179.7(6) . .
C90 C85 C86 C87 0.7(9) . .
C85 C86 C87 C88 -1.9(10) . .
C86 C87 C88 C89 1.3(10) . .
C87 C88 C89 C90 0.7(10) . .
C82 N17 C90 C89 179.4(5) . .
Zn7 N17 C90 C89 -10.5(8) 4_565 .
C82 N17 C90 C85 -1.5(8) . .
Zn7 N17 C90 C85 168.5(4) 4_565 .
C88 C89 C90 N17 177.1(6) . .
C88 C89 C90 C85 -2.0(9) . .
C84 C85 C90 N17 2.6(8) . .
C86 C85 C90 N17 -177.8(5) . .
C84 C85 C90 C89 -178.3(5) . .
C86 C85 C90 C89 1.2(8) . .
C95 N19 C91 C92 0.0(10) . .
Zn8 N19 C91 C92 -163.9(6) . .
N19 C91 C92 C93 -0.6(11) . .
C91 C92 C93 C94 -0.4(12) . .
C92 C93 C94 C95 1.9(12) . .
C91 N19 C95 C94 1.6(11) . .
Zn8 N19 C95 C94 165.7(6) . .
C93 C94 C95 N19 -2.6(12) . .
C100 N20 C96 C97 -0.4(10) . .
Zn7 N20 C96 C97 -167.7(5) . .
N20 C96 C97 C98 0.9(10) . .
C96 C97 C98 C99 -0.7(10) . .
C97 C98 C99 C100 0.2(11) . .
C96 N20 C100 C99 -0.2(9) . .
Zn7 N20 C100 C99 166.9(5) . .
C98 C99 C100 N20 0.4(10) . .
O21 S1 C101 F3 -45.1(11) . .
O19 S1 C101 F3 73.6(11) . .
O20 S1 C101 F3 -167.3(11) . .
O21 S1 C101 F2 -171.7(8) . .
O19 S1 C101 F2 -52.9(9) . .
O20 S1 C101 F2 66.2(9) . .
O21 S1 C101 F1 71.2(8) . .
O19 S1 C101 F1 -170.0(7) . .
O20 S1 C101 F1 -50.9(9) . .
O24 S2 C102 F4 -174.3(11) . .
O22 S2 C102 F4 -55.8(15) . .
O23 S2 C102 F4 64.4(12) . .
O24 S2 C102 F6 61.4(15) . .
O22 S2 C102 F6 179.8(15) . .
O23 S2 C102 F6 -60.0(15) . .
O24 S2 C102 F5 -55.3(12) . .
O22 S2 C102 F5 63.2(14) . .
O23 S2 C102 F5 -176.6(10) . .
C104 O26 C103 O25 5.4(13) . .
C104 O26 C103 C106 179.3(9) . .
C103 O26 C104 C105 -170.4(8) . .
