#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:06:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549647.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_1549647
loop_
_publ_author_name
'Tian, Haiquan'
'Su, Jing-Bu'
'Bao, Song-Song'
'Kurmoo, Mohamedally'
'Huang, Xin-Da'
'Zhang, Yi-Quan'
'Zheng, Li-Min'
_publ_section_title
;
 Reversible ON-OFF switching of single-molecule-magnetism associated with
 single-crystal-to-single-crystal structural transformation of a
 decanuclear dysprosium phosphonate.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              6424
_journal_page_last               6433
_journal_paper_doi               10.1039/c8sc01228h
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C68 H63 Dy5 N16 O26 P2, C70 H67 Dy5 N16 O26 P2, 2(C H Cl3)'
_chemical_formula_sum            'C140 H132 Cl6 Dy10 N32 O52 P4'
_chemical_formula_weight         5056.35
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-01-28 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.7135(7)
_cell_length_b                   26.7135(7)
_cell_length_c                   71.325(4)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.583
_cell_measurement_theta_min      2.346
_cell_volume                     44079(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            127761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             21906
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.537
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.510(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         22630
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+2996.8516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                20204
_reflns_number_total             22630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc01228h2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 1549643--1549647.cif.'
_cod_database_code               1549647
_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   0.301
_shelx_estimated_absorpt_t_max   0.383
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
Dy1 Dy -0.03734(3) 0.38535(3) 0.81087(2) 0.02576(14) Uani 1 1 d D . .
Dy2 Dy 0.13539(3) 0.44930(3) 0.82394(2) 0.02546(14) Uani 1 1 d . . .
Dy3 Dy 0.17651(3) 0.3333 0.8333 0.02582(19) Uani 1 2 d S T P
Dy4 Dy 1.08824(4) 0.36543(4) 0.68762(2) 0.04285(19) Uani 1 1 d . . .
Dy5 Dy 0.91942(4) 0.25048(3) 0.70496(2) 0.03734(18) Uani 1 1 d . . .
Dy6 Dy 0.81832(5) 0.15166(5) 0.6667 0.0430(3) Uani 1 2 d S T P
P1 P 0.05618(14) 0.32276(15) 0.80760(5) 0.0227(7) Uani 1 1 d . . .
P2 P 0.97426(18) 0.22911(19) 0.66901(6) 0.0339(8) Uani 1 1 d . . .
C1 C 0.0553(7) 0.3071(7) 0.7829(2) 0.033(3) Uani 1 1 d . U .
H1A H 0.0158 0.2935 0.7781 0.040 Uiso 1 1 calc R U .
H1B H 0.0815 0.3438 0.7763 0.040 Uiso 1 1 calc R U .
C2 C 0.0723(5) 0.2637(6) 0.7774(2) 0.038(3) Uani 1 1 d D U .
C3 C 0.1297(6) 0.2818(6) 0.7722(2) 0.044(3) Uani 1 1 d D U .
C4 C 0.1723(6) 0.3405(8) 0.7712(3) 0.057(4) Uani 1 1 d D U .
H4 H 0.1626 0.3685 0.7752 0.068 Uiso 1 1 calc R U .
C5 C 0.2286(7) 0.3597(10) 0.7646(3) 0.071(5) Uani 1 1 d D U .
H5 H 0.2552 0.3998 0.7632 0.085 Uiso 1 1 calc R U .
C6 C 0.2445(9) 0.3184(8) 0.7602(3) 0.072(5) Uani 1 1 d D U .
H6 H 0.2830 0.3307 0.7563 0.086 Uiso 1 1 calc R U .
C7 C 0.2043(7) 0.2592(9) 0.7614(3) 0.062(4) Uani 1 1 d D U .
H7 H 0.2152 0.2312 0.7586 0.074 Uiso 1 1 calc R U .
C8 C 0.1473(6) 0.2422(7) 0.7668(3) 0.053(3) Uani 1 1 d D U .
C9 C 0.1061(7) 0.1830(7) 0.7669(3) 0.057(4) Uani 1 1 d D U .
H9 H 0.1168 0.1558 0.7628 0.069 Uiso 1 1 calc R U .
C10 C 0.0494(7) 0.1638(6) 0.7729(3) 0.055(4) Uani 1 1 d D U .
C11 C 0.0103(7) 0.1041(7) 0.7731(3) 0.060(4) Uani 1 1 d D U .
H11 H 0.0222 0.0775 0.7694 0.072 Uiso 1 1 calc R U .
C12 C -0.0466(8) 0.0845(8) 0.7788(4) 0.068(4) Uani 1 1 d D U .
H12 H -0.0734 0.0442 0.7793 0.081 Uiso 1 1 calc R U .
C13 C -0.0644(9) 0.1240(6) 0.7839(3) 0.061(4) Uani 1 1 d D U .
H13 H -0.1034 0.1103 0.7874 0.073 Uiso 1 1 calc R U .
C14 C -0.0249(6) 0.1834(6) 0.7837(3) 0.046(4) Uani 1 1 d D U .
H14 H -0.0370 0.2099 0.7873 0.055 Uiso 1 1 calc R U .
C15 C 0.0327(6) 0.2040(5) 0.7782(3) 0.043(3) Uani 1 1 d D U .
C16 C -0.0848(7) 0.4867(8) 0.8112(4) 0.058(6) Uani 1 1 d . . .
H16 H -0.1218 0.4537 0.8094 0.069 Uiso 1 1 calc R U .
C17 C -0.0789(10) 0.5423(9) 0.8110(4) 0.059(6) Uani 1 1 d . . .
H17 H -0.1126 0.5454 0.8095 0.070 Uiso 1 1 calc R U .
C18 C 0.0172(7) 0.5834(7) 0.8157(3) 0.046(5) Uani 1 1 d . . .
H18 H 0.0543 0.6165 0.8173 0.056 Uiso 1 1 calc R U .
C19 C 0.0104(8) 0.5285(8) 0.8162(3) 0.042(4) Uani 1 1 d . . .
C20 C 0.0622(7) 0.5204(6) 0.82006(19) 0.028(3) Uani 1 1 d . . .
C21 C 0.1988(7) 0.5948(7) 0.8342(3) 0.041(4) Uani 1 1 d . . .
H21 H 0.2062 0.6334 0.8336 0.049 Uiso 1 1 calc R U .
C22 C 0.2423(8) 0.5818(7) 0.8414(3) 0.042(4) Uani 1 1 d . . .
H22 H 0.2791 0.6114 0.8457 0.051 Uiso 1 1 calc R U .
C23 C 0.2475(5) 0.4612(6) 0.8490(2) 0.029(3) Uani 1 1 d . U .
C24 C 0.2880(6) 0.4413(6) 0.8552(2) 0.029(3) Uani 1 1 d . U .
C25 C 0.3423(7) 0.4772(8) 0.8626(3) 0.046(5) Uani 1 1 d . . .
H25 H 0.3548 0.5170 0.8644 0.055 Uiso 1 1 calc R U .
C26 C 0.3574(8) 0.4009(8) 0.8645(3) 0.050(5) Uani 1 1 d . . .
H26 H 0.3809 0.3849 0.8679 0.060 Uiso 1 1 calc R U .
C27 C 0.3039(8) 0.3646(8) 0.8567(3) 0.044(4) Uani 1 1 d . . .
H27 H 0.2921 0.3252 0.8544 0.052 Uiso 1 1 calc R U .
C28 C -0.0285(8) 0.4339(13) 0.7752(3) 0.078(7) Uani 1 1 d D U .
C29 C -0.0210(12) 0.4640(11) 0.7557(3) 0.065(6) Uani 1 1 d . U .
H29A H 0.0041 0.4561 0.7477 0.078 Uiso 1 1 calc R U .
H29B H -0.0035 0.5058 0.7575 0.078 Uiso 1 1 calc R U .
H29C H -0.0589 0.4488 0.7497 0.078 Uiso 1 1 calc R U .
C30 C -0.0300(6) 0.4041(6) 0.8595(2) 0.030(3) Uani 1 1 d . . .
C31 C -0.0063(8) 0.4686(6) 0.8620(2) 0.040(4) Uani 1 1 d . . .
H31A H -0.0323 0.4796 0.8560 0.048 Uiso 1 1 calc R U .
H31B H 0.0321 0.4900 0.8563 0.048 Uiso 1 1 calc R U .
H31C H -0.0034 0.4777 0.8754 0.048 Uiso 1 1 calc R U .
C32 C 0.2526(6) 0.4476(7) 0.8051(2) 0.033(3) Uani 1 1 d . U .
C33 C 0.3075(7) 0.4830(9) 0.7942(3) 0.052(5) Uani 1 1 d . U .
H33A H 0.3000 0.5018 0.7837 0.063 Uiso 1 1 calc R U .
H33B H 0.3215 0.4577 0.7895 0.063 Uiso 1 1 calc R U .
H33C H 0.3369 0.5125 0.8025 0.063 Uiso 1 1 calc R U .
C34 C 1.0115(8) 0.1881(7) 0.6711(2) 0.040(4) Uani 1 1 d . . .
H34A H 1.0507 0.2107 0.6656 0.048 Uiso 1 1 calc R U .
H34B H 1.0158 0.1816 0.6845 0.048 Uiso 1 1 calc R U .
C35 C 0.9780(9) 0.1281(8) 0.6608(2) 0.058(6) Uani 1 1 d D . .
C36 C 0.9885(8) 0.1243(7) 0.6417(2) 0.058(4) Uani 1 1 d D U .
C37 C 1.0273(9) 0.1712(8) 0.6306(2) 0.055(4) Uani 1 1 d D U .
H37 H 1.0467 0.2083 0.6362 0.066 Uiso 1 1 calc R U .
C38 C 1.0394(11) 0.1670(10) 0.6118(3) 0.068(4) Uani 1 1 d D U .
H38 H 1.0680 0.1995 0.6051 0.082 Uiso 1 1 calc R U .
C39 C 1.0077(10) 0.1129(9) 0.6032(4) 0.078(5) Uani 1 1 d D U .
H39 H 1.0131 0.1089 0.5902 0.093 Uiso 1 1 calc R U .
C40 C 0.9680(10) 0.0645(10) 0.6134(3) 0.070(5) Uani 1 1 d D U .
H40 H 0.9465 0.0280 0.6074 0.084 Uiso 1 1 calc R U .
C41 C 0.9605(9) 0.0708(7) 0.6325(3) 0.067(5) Uani 1 1 d D U .
C42 C 0.9230(11) 0.0229(10) 0.6432(4) 0.091(10) Uani 1 1 d D . .
H42 H 0.9035 -0.0137 0.6372 0.109 Uiso 1 1 calc R U .
C43 C 0.9121(13) 0.0254(9) 0.6622(4) 0.122(8) Uani 1 1 d D U .
C44 C 0.8744(15) -0.0251(11) 0.6720(5) 0.127(8) Uani 1 1 d D U .
H44 H 0.8546 -0.0613 0.6658 0.152 Uiso 1 1 calc R U .
C45 C 0.8668(16) -0.0207(11) 0.6912(5) 0.129(8) Uani 1 1 d D U .
H45 H 0.8425 -0.0547 0.6981 0.154 Uiso 1 1 calc R U .
C46 C 0.8938(15) 0.0326(9) 0.7005(5) 0.129(8) Uani 1 1 d D U .
H46 H 0.8856 0.0354 0.7133 0.155 Uiso 1 1 calc R U .
C47 C 0.9333(15) 0.0817(12) 0.6905(4) 0.124(8) Uani 1 1 d D U .
H47 H 0.9554 0.1173 0.6969 0.149 Uiso 1 1 calc R U .
C48 C 0.9405(12) 0.0790(8) 0.6712(4) 0.116(8) Uani 1 1 d D U .
C49 C 1.1793(8) 0.4611(9) 0.7230(3) 0.062(5) Uani 1 1 d D U .
H49 H 1.2073 0.4727 0.7133 0.075 Uiso 1 1 calc R U .
C50 C 1.1980(10) 0.4857(11) 0.7401(2) 0.068(5) Uani 1 1 d D U .
H50 H 1.2375 0.5139 0.7418 0.081 Uiso 1 1 calc R U .
C51 C 1.1067(8) 0.4304(7) 0.7502(2) 0.048(4) Uani 1 1 d D U .
H51 H 1.0790 0.4182 0.7600 0.057 Uiso 1 1 calc R U .
C52 C 1.0870(9) 0.4052(8) 0.73324(19) 0.050(4) Uani 1 1 d D U .
C53 C 1.0271(8) 0.3582(7) 0.7293(2) 0.035(3) Uani 1 1 d . . .
C54 C 0.8968(8) 0.2921(9) 0.7484(3) 0.053(5) Uani 1 1 d . . .
H54 H 0.9059 0.3095 0.7604 0.063 Uiso 1 1 calc R U .
C55 C 0.8362(9) 0.2539(8) 0.7426(2) 0.046(4) Uani 1 1 d . . .
H55 H 0.8044 0.2447 0.7507 0.056 Uiso 1 1 calc R U .
C56 C 0.7723(7) 0.1832(8) 0.7032(2) 0.035(3) Uani 1 1 d . . .
C57 C 0.7151(8) 0.1446(10) 0.6950(3) 0.059(4) Uani 1 1 d D U .
C58 C 0.6635(6) 0.1303(10) 0.7028(3) 0.065(5) Uani 1 1 d D U .
H58 H 0.6638 0.1473 0.7145 0.078 Uiso 1 1 calc R U .
C59 C 0.6166(9) 0.0738(12) 0.6783(3) 0.079(6) Uani 1 1 d D U .
H59 H 0.5818 0.0488 0.6718 0.094 Uiso 1 1 calc R U .
C60 C 0.6665(7) 0.0864(11) 0.6696(4) 0.072(5) Uani 1 1 d D U .
H60 H 0.6661 0.0693 0.6579 0.086 Uiso 1 1 calc R U .
C61 C 1.1511(11) 0.3207(13) 0.7057(3) 0.063(6) Uani 1 1 d . . .
C62 C 1.1784(14) 0.2881(13) 0.7134(4) 0.092(10) Uani 1 1 d . . .
H62A H 1.1954 0.2771 0.7032 0.110 Uiso 1 1 calc R U .
H62B H 1.1490 0.2532 0.7198 0.110 Uiso 1 1 calc R U .
H62C H 1.2087 0.3125 0.7224 0.110 Uiso 1 1 calc R U .
C63 C 1.1056(8) 0.3435(9) 0.6496(3) 0.045(4) Uani 1 1 d . . .
C64 C 1.1172(10) 0.3329(11) 0.6300(3) 0.057(5) Uani 1 1 d . . .
H64A H 1.1359 0.3695 0.6231 0.068 Uiso 1 1 calc R U .
H64B H 1.0806 0.3060 0.6238 0.068 Uiso 1 1 calc R U .
H64C H 1.1426 0.3163 0.6301 0.068 Uiso 1 1 calc R U .
C65 C 0.8263(11) 0.1085(9) 0.7099(3) 0.058(5) Uani 1 1 d . . .
C66 C 0.7966(12) 0.0636(10) 0.7258(3) 0.071(7) Uani 1 1 d . . .
H66A H 0.8254 0.0572 0.7321 0.085 Uiso 1 1 calc R U .
H66B H 0.7664 0.0271 0.7204 0.085 Uiso 1 1 calc R U .
H66C H 0.7792 0.0781 0.7348 0.085 Uiso 1 1 calc R U .
C68 C 0.9851(19) 0.1979(17) 0.7347(5) 0.123(13) Uani 1 1 d . . .
H68A H 0.9630 0.2063 0.7439 0.148 Uiso 1 1 calc R U .
H68B H 1.0249 0.2137 0.7391 0.148 Uiso 1 1 calc R U .
H68C H 0.9671 0.1560 0.7331 0.148 Uiso 1 1 calc R U .
C69 C 0.6904(8) 0.1220(8) 0.7531(4) 0.116(8) Uani 1 1 d D U .
H69 H 0.7122 0.1412 0.7414 0.139 Uiso 1 1 calc R U .
Cl1 Cl 0.6529(6) 0.1563(6) 0.76050(18) 0.150(4) Uani 1 1 d D U .
Cl2 Cl 0.6416(5) 0.0497(5) 0.7482(3) 0.168(6) Uani 1 1 d D U .
Cl3 Cl 0.7392(5) 0.1254(8) 0.7699(2) 0.234(10) Uani 1 1 d D U .
N1 N -0.0405(6) 0.4800(6) 0.8139(2) 0.035(3) Uani 1 1 d . . .
N2 N -0.0293(7) 0.5895(7) 0.8129(3) 0.059(5) Uani 1 1 d . . .
N3 N 0.1103(6) 0.5678(5) 0.8237(2) 0.032(3) Uani 1 1 d . . .
N4 N 0.1518(5) 0.5537(5) 0.82884(19) 0.028(3) Uani 1 1 d . . .
N5 N 0.2285(5) 0.5299(5) 0.8418(2) 0.037(3) Uani 1 1 d . . .
N6 N 0.2691(6) 0.5173(6) 0.8481(2) 0.036(3) Uani 1 1 d . U .
N7 N 0.2689(5) 0.3847(5) 0.85238(19) 0.029(3) Uani 1 1 d . . .
N8 N 0.3782(6) 0.4574(7) 0.8676(3) 0.053(4) Uani 1 1 d . . .
N9 N 1.1241(7) 0.4214(7) 0.7187(2) 0.059(4) Uani 1 1 d D U .
N10 N 1.1613(7) 0.4707(7) 0.7548(2) 0.062(4) Uani 1 1 d D U .
N11 N 0.9926(7) 0.3433(7) 0.7428(2) 0.043(3) Uani 1 1 d . . .
N12 N 0.9363(7) 0.3011(7) 0.7368(2) 0.046(4) Uani 1 1 d . . .
N13 N 0.8300(6) 0.2342(7) 0.7261(2) 0.044(3) Uani 1 1 d . . .
N14 N 0.7736(8) 0.1978(7) 0.7205(2) 0.052(4) Uani 1 1 d . . .
N15 N 0.7172(7) 0.1239(8) 0.6780(2) 0.060(4) Uani 1 1 d D U .
N16 N 0.6115(7) 0.0934(10) 0.6951(3) 0.077(5) Uani 1 1 d D U .
O1 O 0.0384(5) 0.3690(4) 0.80966(15) 0.030(2) Uani 1 1 d . . .
O2 O 0.1195(4) 0.3545(4) 0.81444(14) 0.0249(19) Uani 1 1 d . . .
O3 O 0.0170(4) 0.2667(4) 0.81771(14) 0.026(2) Uani 1 1 d . . .
O4 O 0.1963(4) 0.4227(4) 0.84381(14) 0.0238(19) Uani 1 1 d . . .
O5 O 0.0520(4) 0.4683(4) 0.82079(15) 0.028(2) Uani 1 1 d . . .
O6 O -0.0774(9) 0.4038(8) 0.7819(3) 0.081(5) Uani 1 1 d D U .
O7 O 0.0144(8) 0.4393(7) 0.78342(19) 0.070(4) Uani 1 1 d D U .
O8 O -0.0415(4) 0.3827(4) 0.84324(13) 0.0240(18) Uani 1 1 d . . .
O9 O -0.0412(5) 0.3719(4) 0.87366(15) 0.036(2) Uani 1 1 d . . .
O10 O 0.2180(5) 0.4671(5) 0.80660(15) 0.034(2) Uani 1 1 d . U .
O11 O 0.2447(5) 0.3996(5) 0.81258(15) 0.036(2) Uani 1 1 d . U .
O12 O 1.0050(5) 0.2807(6) 0.68222(15) 0.038(3) Uani 1 1 d . . .
O13 O 0.9131(5) 0.1941(5) 0.67785(16) 0.039(3) Uani 1 1 d . . .
O15 O 1.1187(6) 0.3215(6) 0.66296(17) 0.045(3) Uani 1 1 d . . .
O16 O 1.0830(6) 0.3740(6) 0.65302(19) 0.049(3) Uani 1 1 d . . .
O17 O 1.0970(7) 0.2968(7) 0.7071(2) 0.060(4) Uani 1 1 d . . .
O18 O 1.1794(8) 0.3685(8) 0.6978(2) 0.069(4) Uani 1 1 d . . .
O19 O 0.8680(6) 0.1558(5) 0.7154(2) 0.050(3) Uani 1 1 d . . .
O20 O 0.8034(6) 0.0947(6) 0.6935(2) 0.057(4) Uani 1 1 d . . .
O27 O 1.1618(8) 0.4589(7) 0.6785(2) 0.073(5) Uani 1 1 d D U .
O22 O 0.9853(7) 0.2230(6) 0.7178(2) 0.056(4) Uani 1 1 d . . .
H22A H 1.0169 0.2307 0.7099 0.084 Uiso 1 1 calc R U .
O23 O 0.8162(5) 0.2025(5) 0.69239(16) 0.042(3) Uani 1 1 d . . .
O24 O 1.0173(6) 0.3404(5) 0.71201(16) 0.042(3) Uani 1 1 d . . .
O1W O 0.1314(5) 0.4801(5) 0.79308(15) 0.038(3) Uani 1 1 d . . .
H1WA H 0.1216 0.5058 0.7936 0.057 Uiso 1 1 d R U .
H1WB H 0.1645 0.4941 0.7880 0.057 Uiso 1 1 d R U .
O14 O 0.9759(5) 0.2456(5) 0.64845(16) 0.038(3) Uani 1 1 d . . .
O25 O -0.1339(9) 0.3596(9) 0.8135(3) 0.040(4) Uani 0.5 1 d D U P
O26 O -0.1532(9) 0.3088(13) 0.8426(3) 0.067(6) Uani 0.5 1 d D U P
C70 C -0.1633(12) 0.3210(10) 0.8258(3) 0.063(5) Uani 0.5 1 d D U P
C71 C -0.2236(14) 0.2801(18) 0.8194(6) 0.074(9) Uani 0.5 1 d D U P
H71A H -0.2294 0.2912 0.8069 0.111 Uiso 0.5 1 calc R U P
H71B H -0.2512 0.2816 0.8282 0.111 Uiso 0.5 1 calc R U P
H71C H -0.2298 0.2407 0.8191 0.111 Uiso 0.5 1 calc R U P
C72 C 1.1631(11) 0.4964(11) 0.6667 0.089(8) Uani 1 2 d DS TU P
C73 C 1.2199(12) 0.5532(12) 0.6667 0.130(16) Uani 1 2 d DS TU P
H73A H 1.2181 0.5794 0.6574 0.195 Uiso 0.5 1 calc R U P
H73B H 1.2514 0.5461 0.6634 0.195 Uiso 0.5 1 calc R U P
H73C H 1.2268 0.5707 0.6792 0.195 Uiso 0.5 1 calc R U P
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
O1 Dy1 O8 93.8(4) . .
O1 Dy1 O25 155.4(6) . .
O8 Dy1 O25 83.3(6) . .
O1 Dy1 O26 146.5(5) . 17_556
O8 Dy1 O26 64.3(6) . 17_556
O25 Dy1 O26 19.0(8) . 17_556
O1 Dy1 O5 67.7(3) . .
O8 Dy1 O5 75.2(4) . .
O25 Dy1 O5 133.7(6) . .
O26 Dy1 O5 124.2(8) 17_556 .
O1 Dy1 O7 77.6(5) . .
O8 Dy1 O7 146.4(5) . .
O25 Dy1 O7 117.5(7) . .
O26 Dy1 O7 134.6(5) 17_556 .
O5 Dy1 O7 71.4(5) . .
O1 Dy1 O9 78.9(4) . 17_556
O8 Dy1 O9 119.8(4) . 17_556
O25 Dy1 O9 81.5(7) . 17_556
O26 Dy1 O9 90.3(8) 17_556 17_556
O5 Dy1 O9 144.6(4) . 17_556
O7 Dy1 O9 90.7(5) . 17_556
O1 Dy1 O6 121.3(6) . .
O8 Dy1 O6 144.8(5) . .
O25 Dy1 O6 66.4(8) . .
O26 Dy1 O6 85.0(7) 17_556 .
O5 Dy1 O6 112.8(5) . .
O7 Dy1 O6 51.9(6) . .
O9 Dy1 O6 74.5(5) 17_556 .
O1 Dy1 O8 83.6(3) . 17_556
O8 Dy1 O8 67.6(4) . 17_556
O25 Dy1 O8 72.7(6) . 17_556
O26 Dy1 O8 65.2(6) 17_556 17_556
O5 Dy1 O8 130.9(3) . 17_556
O7 Dy1 O8 141.2(4) . 17_556
O9 Dy1 O8 52.3(3) 17_556 17_556
O6 Dy1 O8 116.1(5) . 17_556
O1 Dy1 N1 131.2(4) . .
O8 Dy1 N1 85.4(4) . .
O25 Dy1 N1 73.0(6) . .
O26 Dy1 N1 74.7(7) 17_556 .
O5 Dy1 N1 65.0(4) . .
O7 Dy1 N1 76.9(5) . .
O9 Dy1 N1 141.7(4) 17_556 .
O6 Dy1 N1 69.4(5) . .
O8 Dy1 N1 138.3(4) 17_556 .
O1 Dy1 C30 81.4(4) . 17_556
O8 Dy1 C30 93.8(4) . 17_556
O25 Dy1 C30 74.6(6) . 17_556
O26 Dy1 C30 75.7(8) 17_556 17_556
O5 Dy1 C30 146.0(4) . 17_556
O7 Dy1 C30 116.4(5) . 17_556
O9 Dy1 C30 26.1(4) 17_556 17_556
O6 Dy1 C30 94.8(5) . 17_556
O8 Dy1 C30 26.2(4) 17_556 17_556
N1 Dy1 C30 147.4(4) . 17_556
O3 Dy2 O10 140.9(4) 17_556 .
O3 Dy2 O1W 145.3(4) 17_556 .
O10 Dy2 O1W 69.1(4) . .
O3 Dy2 O2 82.8(3) 17_556 .
O10 Dy2 O2 74.0(4) . .
O1W Dy2 O2 95.0(4) . .
O3 Dy2 O4 71.4(3) 17_556 .
O10 Dy2 O4 71.4(3) . .
O1W Dy2 O4 140.3(4) . .
O2 Dy2 O4 70.4(3) . .
O3 Dy2 O5 80.9(4) 17_556 .
O10 Dy2 O5 137.8(3) . .
O1W Dy2 O5 69.6(4) . .
O2 Dy2 O5 118.0(3) . .
O4 Dy2 O5 150.0(3) . .
O3 Dy2 O1 76.1(4) 17_556 .
O10 Dy2 O1 113.9(4) . .
O1W Dy2 O1 74.0(4) . .
O2 Dy2 O1 56.8(3) . .
O4 Dy2 O1 120.3(3) . .
O5 Dy2 O1 61.2(3) . .
O3 Dy2 N4 104.2(4) 17_556 .
O10 Dy2 N4 102.3(4) . .
O1W Dy2 N4 76.5(4) . .
O2 Dy2 N4 171.6(4) . .
O4 Dy2 N4 116.0(3) . .
O5 Dy2 N4 59.6(4) . .
O1 Dy2 N4 119.8(3) . .
O3 Dy2 N5 98.5(4) 17_556 .
O10 Dy2 N5 71.7(4) . .
O1W Dy2 N5 110.4(4) . .
O2 Dy2 N5 125.3(4) . .
O4 Dy2 N5 58.9(3) . .
O5 Dy2 N5 116.1(4) . .
O1 Dy2 N5 174.2(4) . .
N4 Dy2 N5 58.9(4) . .
O4 Dy3 O4 146.3(5) . 17_556
O4 Dy3 O2 77.0(3) . 17_556
O4 Dy3 O2 76.8(3) 17_556 17_556
O4 Dy3 O2 76.8(3) . .
O4 Dy3 O2 77.0(3) 17_556 .
O2 Dy3 O2 76.9(5) 17_556 .
O4 Dy3 O11 74.3(4) . .
O4 Dy3 O11 120.2(4) 17_556 .
O2 Dy3 O11 145.8(4) 17_556 .
O2 Dy3 O11 78.7(4) . .
O4 Dy3 O11 120.2(4) . 17_556
O4 Dy3 O11 74.4(4) 17_556 17_556
O2 Dy3 O11 78.6(4) 17_556 17_556
O2 Dy3 O11 145.8(4) . 17_556
O11 Dy3 O11 132.6(6) . 17_556
O4 Dy3 N7 66.9(4) . .
O4 Dy3 N7 143.1(4) 17_556 .
O2 Dy3 N7 109.7(4) 17_556 .
O2 Dy3 N7 139.8(4) . .
O11 Dy3 N7 75.5(4) . .
O11 Dy3 N7 71.7(4) 17_556 .
O4 Dy3 N7 143.1(4) . 17_556
O4 Dy3 N7 66.9(4) 17_556 17_556
O2 Dy3 N7 139.8(4) 17_556 17_556
O2 Dy3 N7 109.7(4) . 17_556
O11 Dy3 N7 71.7(4) . 17_556
O11 Dy3 N7 75.5(4) 17_556 17_556
N7 Dy3 N7 90.7(6) . 17_556
O4 Dy3 Dy2 112.0(2) . 17_556
O4 Dy3 Dy2 39.3(2) 17_556 17_556
O2 Dy3 Dy2 37.5(2) 17_556 17_556
O2 Dy3 Dy2 73.1(2) . 17_556
O11 Dy3 Dy2 148.3(3) . 17_556
O11 Dy3 Dy2 72.9(3) 17_556 17_556
N7 Dy3 Dy2 136.1(3) . 17_556
N7 Dy3 Dy2 104.6(3) 17_556 17_556
O12 Dy4 O16 89.8(4) . 10_546
O12 Dy4 O27 152.2(5) . .
O16 Dy4 O27 74.4(6) 10_546 .
O12 Dy4 O17 76.1(5) . .
O16 Dy4 O17 149.4(5) 10_546 .
O27 Dy4 O17 128.1(6) . .
O12 Dy4 O24 66.7(4) . .
O16 Dy4 O24 75.0(4) 10_546 .
O27 Dy4 O24 127.9(5) . .
O17 Dy4 O24 74.6(5) . .
O12 Dy4 O15 78.3(4) . .
O16 Dy4 O15 121.5(4) 10_546 .
O27 Dy4 O15 90.5(5) . .
O17 Dy4 O15 82.5(5) . .
O24 Dy4 O15 141.6(4) . .
O12 Dy4 O16 81.5(4) . .
O16 Dy4 O16 69.7(5) 10_546 .
O27 Dy4 O16 71.7(5) . .
O17 Dy4 O16 132.5(5) . .
O24 Dy4 O16 132.0(4) . .
O15 Dy4 O16 52.0(4) . .
O12 Dy4 O18 122.2(5) . .
O16 Dy4 O18 148.1(6) 10_546 .
O27 Dy4 O18 76.4(6) . .
O17 Dy4 O18 52.6(6) . .
O24 Dy4 O18 114.6(5) . .
O15 Dy4 O18 71.1(5) . .
O16 Dy4 O18 112.6(5) . .
O12 Dy4 N9 128.1(4) . .
O16 Dy4 N9 90.3(6) 10_546 .
O27 Dy4 N9 75.7(5) . .
O17 Dy4 N9 78.1(6) . .
O24 Dy4 N9 63.4(4) . .
O15 Dy4 N9 140.7(5) . .
O16 Dy4 N9 145.2(5) . .
O18 Dy4 N9 70.0(6) . .
O12 Dy4 Dy4 83.2(3) . 10_546
O16 Dy4 Dy4 36.1(3) 10_546 10_546
O27 Dy4 Dy4 70.4(4) . 10_546
O17 Dy4 Dy4 157.7(4) . 10_546
O24 Dy4 Dy4 104.8(3) . 10_546
O15 Dy4 Dy4 85.4(3) . 10_546
O16 Dy4 Dy4 33.6(3) . 10_546
O18 Dy4 Dy4 138.9(4) . 10_546
N9 Dy4 Dy4 122.1(4) . 10_546
O14 Dy5 O19 140.6(5) 10_546 .
O14 Dy5 O22 143.5(5) 10_546 .
O19 Dy5 O22 70.6(5) . .
O14 Dy5 O13 85.4(4) 10_546 .
O19 Dy5 O13 75.9(5) . .
O22 Dy5 O13 87.0(5) . .
O14 Dy5 O23 70.9(4) 10_546 .
O19 Dy5 O23 70.3(5) . .
O22 Dy5 O23 138.9(5) . .
O13 Dy5 O23 71.5(4) . .
O14 Dy5 O24 82.6(4) 10_546 .
O19 Dy5 O24 136.9(4) . .
O22 Dy5 O24 69.7(4) . .
O13 Dy5 O24 117.7(4) . .
O23 Dy5 O24 151.4(4) . .
O14 Dy5 N12 104.8(5) 10_546 .
O19 Dy5 N12 98.2(5) . .
O22 Dy5 N12 81.9(5) . .
O13 Dy5 N12 168.7(5) . .
O23 Dy5 N12 115.9(4) . .
O24 Dy5 N12 60.3(4) . .
O14 Dy5 O12 75.4(4) 10_546 .
O19 Dy5 O12 119.5(5) . .
O22 Dy5 O12 70.5(4) . .
O13 Dy5 O12 57.6(4) . .
O23 Dy5 O12 120.1(4) . .
O24 Dy5 O12 60.1(4) . .
N12 Dy5 O12 119.8(4) . .
O14 Dy5 N13 95.4(5) 10_546 .
O19 Dy5 N13 69.3(5) . .
O22 Dy5 N13 117.8(5) . .
O13 Dy5 N13 125.1(5) . .
O23 Dy5 N13 57.5(4) . .
O24 Dy5 N13 116.8(4) . .
N12 Dy5 N13 59.6(5) . .
O12 Dy5 N13 170.4(4) . .
O23 Dy6 O23 147.1(6) 10_546 .
O23 Dy6 O13 77.0(4) 10_546 .
O23 Dy6 O13 77.4(4) . .
O23 Dy6 O13 77.4(4) 10_546 10_546
O23 Dy6 O13 77.0(4) . 10_546
O13 Dy6 O13 76.7(6) . 10_546
O23 Dy6 O20 71.8(5) 10_546 10_546
O23 Dy6 O20 122.9(5) . 10_546
O13 Dy6 O20 144.4(5) . 10_546
O13 Dy6 O20 80.1(5) 10_546 10_546
O23 Dy6 O20 122.9(5) 10_546 .
O23 Dy6 O20 71.8(5) . .
O13 Dy6 O20 80.1(5) . .
O13 Dy6 O20 144.4(5) 10_546 .
O20 Dy6 O20 131.8(8) 10_546 .
O23 Dy6 N15 65.4(4) 10_546 10_546
O23 Dy6 N15 143.0(4) . 10_546
O13 Dy6 N15 107.0(6) . 10_546
O13 Dy6 N15 140.1(4) 10_546 10_546
O20 Dy6 N15 75.0(6) 10_546 10_546
O20 Dy6 N15 72.9(5) . 10_546
O23 Dy6 N15 143.0(4) 10_546 .
O23 Dy6 N15 65.4(4) . .
O13 Dy6 N15 140.1(4) . .
O13 Dy6 N15 107.0(6) 10_546 .
O20 Dy6 N15 72.9(5) 10_546 .
O20 Dy6 N15 75.0(6) . .
N15 Dy6 N15 95.0(8) 10_546 .
O23 Dy6 Dy5 40.5(3) 10_546 10_546
O23 Dy6 Dy5 111.4(3) . 10_546
O13 Dy6 Dy5 72.7(3) . 10_546
O13 Dy6 Dy5 36.9(3) 10_546 10_546
O20 Dy6 Dy5 72.5(4) 10_546 10_546
O20 Dy6 Dy5 150.8(4) . 10_546
N15 Dy6 Dy5 104.8(3) 10_546 10_546
N15 Dy6 Dy5 133.6(5) . 10_546
O3 P1 O1 114.3(6) . .
O3 P1 O2 114.8(6) . .
O1 P1 O2 102.8(6) . .
O3 P1 C1 108.2(7) . .
O1 P1 C1 107.8(7) . .
O2 P1 C1 108.6(6) . .
O14 P2 O12 114.0(7) . .
O14 P2 O13 115.7(7) . .
O12 P2 O13 102.8(6) . .
O14 P2 C34 107.9(7) . .
O12 P2 C34 106.6(7) . .
O13 P2 C34 109.4(8) . .
C2 C1 P1 117.4(12) . .
C2 C1 H1A 107.9 . .
P1 C1 H1A 107.9 . .
C2 C1 H1B 107.9 . .
P1 C1 H1B 107.9 . .
H1A C1 H1B 107.2 . .
C15 C2 C3 118.2(13) . .
C15 C2 C1 121.4(12) . .
C3 C2 C1 120.3(12) . .
C4 C3 C8 115.9(13) . .
C4 C3 C2 122.1(13) . .
C8 C3 C2 122.0(13) . .
C5 C4 C3 123.1(17) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C6 C5 C4 119(2) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C7 C6 C5 121(2) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 118.4(18) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C9 C8 C3 118.6(14) . .
C9 C8 C7 118.4(14) . .
C3 C8 C7 123.1(15) . .
C10 C9 C8 120.5(15) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 118.3(14) . .
C9 C10 C15 120.0(14) . .
C11 C10 C15 121.6(14) . .
C12 C11 C10 118.7(17) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 120.5(18) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 120.2(18) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 120.3(16) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C2 120.8(12) . .
C14 C15 C10 118.6(13) . .
C2 C15 C10 120.6(13) . .
N1 C16 C17 121.2(17) . .
N1 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
N2 C17 C16 123(2) . .
N2 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
N2 C18 C19 119.5(15) . .
N2 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
N1 C19 C18 123.6(17) . .
N1 C19 C20 115.9(16) . .
C18 C19 C20 120.4(15) . .
O5 C20 N3 128.2(14) . .
O5 C20 C19 116.5(14) . .
N3 C20 C19 115.0(13) . .
N4 C21 C22 118.1(14) . .
N4 C21 H21 121.0 . .
C22 C21 H21 121.0 . .
N5 C22 C21 116.3(16) . .
N5 C22 H22 121.9 . .
C21 C22 H22 121.9 . .
O4 C23 N6 125.9(14) . .
O4 C23 C24 118.0(13) . .
N6 C23 C24 115.9(12) . .
N7 C24 C25 120.8(14) . .
N7 C24 C23 114.9(13) . .
C25 C24 C23 124.3(14) . .
N8 C25 C24 122.2(16) . .
N8 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
N8 C26 C27 123.8(17) . .
N8 C26 H26 118.1 . .
C27 C26 H26 118.1 . .
N7 C27 C26 120.1(17) . .
N7 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
O7 C28 O6 121(3) . .
O7 C28 C29 119(2) . .
O6 C28 C29 119.9(19) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 C30 O9 120.5(13) . .
O8 C30 C31 119.4(14) . .
O9 C30 C31 119.9(13) . .
O8 C30 Dy1 61.7(7) . 17_556
O9 C30 Dy1 59.0(7) . 17_556
C31 C30 Dy1 172.3(11) . 17_556
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O10 C32 O11 125.0(13) . .
O10 C32 C33 117.8(16) . .
O11 C32 C33 117.1(15) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 P2 111.9(12) . .
C35 C34 H34A 109.2 . .
P2 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
P2 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C48 C35 C36 121.2(19) . .
C48 C35 C34 119.1(16) . .
C36 C35 C34 119.6(16) . .
C35 C36 C41 120.4(16) . .
C35 C36 C37 124.7(16) . .
C41 C36 C37 114.9(16) . .
C38 C37 C36 124.7(19) . .
C38 C37 H37 117.6 . .
C36 C37 H37 117.6 . .
C39 C38 C37 117(2) . .
C39 C38 H38 121.4 . .
C37 C38 H38 121.4 . .
C40 C39 C38 121(2) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 119(2) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C42 C41 C40 120.3(19) . .
C42 C41 C36 116.8(17) . .
C40 C41 C36 122.9(18) . .
C41 C42 C43 124(2) . .
C41 C42 H42 118.0 . .
C43 C42 H42 118.0 . .
C48 C43 C42 118(2) . .
C48 C43 C44 121(2) . .
C42 C43 C44 120(2) . .
C45 C44 C43 118(3) . .
C45 C44 H44 120.9 . .
C43 C44 H44 120.9 . .
C44 C45 C46 122(3) . .
C44 C45 H45 119.2 . .
C46 C45 H45 119.2 . .
C47 C46 C45 119(3) . .
C47 C46 H46 120.7 . .
C45 C46 H46 120.7 . .
C46 C47 C48 121(3) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C43 C48 C47 119(2) . .
C43 C48 C35 119(2) . .
C47 C48 C35 122(2) . .
N9 C49 C50 125.2(19) . .
N9 C49 H49 117.4 . .
C50 C49 H49 117.4 . .
N10 C50 C49 121(2) . .
N10 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
N10 C51 C52 127.4(18) . .
N10 C51 H51 116.3 . .
C52 C51 H51 116.3 . .
N9 C52 C51 119.0(17) . .
N9 C52 C53 115.7(13) . .
C51 C52 C53 125.2(15) . .
N11 C53 O24 129.1(16) . .
N11 C53 C52 115.6(14) . .
O24 C53 C52 115.2(14) . .
N12 C54 C55 118.2(19) . .
N12 C54 H54 120.9 . .
C55 C54 H54 120.9 . .
N13 C55 C54 114.7(19) . .
N13 C55 H55 122.7 . .
C54 C55 H55 122.7 . .
O23 C56 N14 125.1(17) . .
O23 C56 C57 117.7(14) . .
N14 C56 C57 117.1(15) . .
N15 C57 C58 120.1(18) . .
N15 C57 C56 113.9(14) . .
C58 C57 C56 126.0(15) . .
C57 C58 N16 125(2) . .
C57 C58 H58 117.6 . .
N16 C58 H58 117.6 . .
N16 C59 C60 126(2) . .
N16 C59 H59 116.9 . .
C60 C59 H59 116.9 . .
C59 C60 N15 119(2) . .
C59 C60 H60 120.6 . .
N15 C60 H60 120.6 . .
O18 C61 O17 121(2) . .
O18 C61 C62 123(3) . .
O17 C61 C62 117(3) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O15 C63 O16 119.8(17) . .
O15 C63 C64 119.3(17) . .
O16 C63 C64 121.0(16) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O19 C65 O20 128.9(19) . .
O19 C65 C66 114(2) . .
O20 C65 C66 117(2) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O22 C68 H68A 109.5 . .
O22 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O22 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
Cl3 C69 Cl2 108.9(15) . .
Cl3 C69 Cl1 112.1(16) . .
Cl2 C69 Cl1 109.6(13) . .
Cl3 C69 H69 108.7 . .
Cl2 C69 H69 108.7 . .
Cl1 C69 H69 108.7 . .
C16 N1 C19 116.0(15) . .
C16 N1 Dy1 127.0(12) . .
C19 N1 Dy1 116.4(11) . .
C17 N2 C18 117.0(16) . .
C20 N3 N4 109.0(11) . .
C21 N4 N3 115.7(12) . .
C21 N4 Dy2 122.5(10) . .
N3 N4 Dy2 121.5(8) . .
C22 N5 N6 116.9(14) . .
C22 N5 Dy2 121.9(12) . .
N6 N5 Dy2 119.8(9) . .
C23 N6 N5 110.3(12) . .
C27 N7 C24 118.2(14) . .
C27 N7 Dy3 126.6(11) . .
C24 N7 Dy3 114.0(9) . .
C26 N8 C25 115.0(15) . .
C52 N9 C49 114.6(17) . .
C52 N9 Dy4 118.3(11) . .
C49 N9 Dy4 126.4(12) . .
C51 N10 C50 112.5(17) . .
C53 N11 N12 110.0(14) . .
C54 N12 N11 114.1(17) . .
C54 N12 Dy5 124.5(14) . .
N11 N12 Dy5 121.3(11) . .
C55 N13 N14 115.5(16) . .
C55 N13 Dy5 122.4(14) . .
N14 N13 Dy5 121.6(11) . .
C56 N14 N13 110.1(16) . .
C57 N15 C60 117.9(18) . .
C57 N15 Dy6 114.9(11) . .
C60 N15 Dy6 126.8(13) . .
C59 N16 C58 112.1(19) . .
P1 O1 Dy1 145.1(6) . .
P1 O1 Dy2 96.9(5) . .
Dy1 O1 Dy2 116.1(4) . .
P1 O2 Dy3 136.6(6) . .
P1 O2 Dy2 103.4(5) . .
Dy3 O2 Dy2 107.4(4) . .
P1 O3 Dy2 138.8(6) . 17_556
C23 O4 Dy3 121.6(9) . .
C23 O4 Dy2 120.9(9) . .
Dy3 O4 Dy2 105.4(4) . .
C20 O5 Dy1 124.2(9) . .
C20 O5 Dy2 119.5(9) . .
Dy1 O5 Dy2 114.0(4) . .
C28 O6 Dy1 91.8(16) . .
C28 O7 Dy1 95.5(16) . .
C30 O8 Dy1 155.3(10) . .
C30 O8 Dy1 92.1(8) . 17_556
Dy1 O8 Dy1 112.3(4) . 17_556
C30 O9 Dy1 94.9(9) . 17_556
C32 O10 Dy2 139.4(10) . .
C32 O11 Dy3 133.5(9) . .
P2 O12 Dy4 144.9(7) . .
P2 O12 Dy5 96.5(6) . .
Dy4 O12 Dy5 118.5(5) . .
P2 O13 Dy6 135.4(7) . .
P2 O13 Dy5 103.0(6) . .
Dy6 O13 Dy5 107.3(5) . .
C63 O15 Dy4 94.6(11) . .
C63 O16 Dy4 155.3(13) . 10_546
C63 O16 Dy4 93.6(11) . .
Dy4 O16 Dy4 110.2(5) 10_546 .
C61 O17 Dy4 95.3(15) . .
C61 O18 Dy4 91.0(14) . .
C65 O19 Dy5 137.6(14) . .
C65 O20 Dy6 130.7(13) . .
C72 O27 Dy4 132.9(18) . .
C68 O22 Dy5 131(2) . .
C68 O22 H22A 114.5 . .
Dy5 O22 H22A 114.5 . .
C56 O23 Dy6 122.1(11) . .
C56 O23 Dy5 122.4(10) . .
Dy6 O23 Dy5 103.7(5) . .
C53 O24 Dy4 126.6(11) . .
C53 O24 Dy5 117.0(11) . .
Dy4 O24 Dy5 114.2(4) . .
Dy2 O1W H1WA 109.2 . .
Dy2 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.5 . .
P2 O14 Dy5 136.9(7) . 10_546
O26 O25 C70 49(3) 17_556 .
O26 O25 Dy1 83(3) 17_556 .
C70 O25 Dy1 115.7(17) . .
O25 O26 C70 94(4) 17_556 17_556
O25 O26 C70 147(4) 17_556 .
C70 O26 C70 63(3) 17_556 .
O25 O26 O26 141(5) 17_556 17_556
C70 O26 O26 47.6(18) 17_556 17_556
C70 O26 O26 33.2(16) . 17_556
O25 O26 Dy1 77(3) 17_556 17_556
C70 O26 Dy1 133(3) 17_556 17_556
C70 O26 Dy1 135.7(14) . 17_556
O26 O26 Dy1 118.5(4) 17_556 17_556
O26 C70 C70 72(3) 17_556 17_556
O26 C70 O25 37.1(19) 17_556 .
C70 C70 O25 106(3) 17_556 .
O26 C70 O26 99(3) 17_556 .
C70 C70 O26 44.9(19) 17_556 .
O25 C70 O26 135(3) . .
O26 C70 C71 147.1(19) 17_556 .
C70 C70 C71 124.5(19) 17_556 .
O25 C70 C71 112.3(16) . .
O26 C70 C71 112.3(15) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O27 C72 O27 133(3) 10_546 .
O27 C72 C73 113.6(15) 10_546 .
O27 C72 C73 113.6(15) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.276(10) .
Dy1 O8 2.311(9) .
Dy1 O25 2.32(2) .
Dy1 O26 2.36(3) 17_556
Dy1 O5 2.412(11) .
Dy1 O7 2.414(16) .
Dy1 O9 2.454(10) 17_556
Dy1 O6 2.486(18) .
Dy1 O8 2.513(10) 17_556
Dy1 N1 2.579(13) .
Dy1 C30 2.853(14) 17_556
Dy2 O3 2.238(9) 17_556
Dy2 O10 2.361(11) .
Dy2 O1W 2.371(11) .
Dy2 O2 2.445(10) .
Dy2 O4 2.513(9) .
Dy2 O5 2.531(9) .
Dy2 O1 2.606(11) .
Dy2 N4 2.622(11) .
Dy2 N5 2.662(14) .
Dy3 O4 2.297(10) .
Dy3 O4 2.297(10) 17_556
Dy3 O2 2.305(10) 17_556
Dy3 O2 2.305(10) .
Dy3 O11 2.329(10) .
Dy3 O11 2.329(10) 17_556
Dy3 N7 2.537(12) .
Dy3 N7 2.537(12) 17_556
Dy3 Dy2 3.8280(9) 17_556
Dy4 O12 2.277(13) .
Dy4 O16 2.337(13) 10_546
Dy4 O27 2.369(15) .
Dy4 O17 2.406(15) .
Dy4 O24 2.409(13) .
Dy4 O15 2.467(12) .
Dy4 O16 2.489(14) .
Dy4 O18 2.504(17) .
Dy4 N9 2.578(16) .
Dy4 Dy4 3.9596(17) 10_546
Dy5 O14 2.203(11) 10_546
Dy5 O19 2.316(13) .
Dy5 O22 2.402(13) .
Dy5 O13 2.404(11) .
Dy5 O23 2.553(13) .
Dy5 O24 2.565(13) .
Dy5 N12 2.568(16) .
Dy5 O12 2.580(12) .
Dy5 N13 2.670(15) .
Dy6 O23 2.300(12) 10_546
Dy6 O23 2.301(12) .
Dy6 O13 2.337(12) .
Dy6 O13 2.337(12) 10_546
Dy6 O20 2.350(15) 10_546
Dy6 O20 2.350(15) .
Dy6 N15 2.547(17) 10_546
Dy6 N15 2.547(17) .
Dy6 Dy5 3.8197(12) 10_546
P1 O3 1.514(9) .
P1 O1 1.536(10) .
P1 O2 1.545(10) .
P1 C1 1.811(15) .
P2 O14 1.525(12) .
P2 O12 1.527(13) .
P2 O13 1.554(13) .
P2 C34 1.818(17) .
C1 C2 1.49(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C15 1.407(10) .
C2 C3 1.408(10) .
C3 C4 1.406(10) .
C3 C8 1.407(10) .
C4 C5 1.403(10) .
C4 H4 0.9500 .
C5 C6 1.403(11) .
C5 H5 0.9500 .
C6 C7 1.401(11) .
C6 H6 0.9500 .
C7 C8 1.410(10) .
C7 H7 0.9500 .
C8 C9 1.403(10) .
C9 C10 1.402(10) .
C9 H9 0.9500 .
C10 C11 1.403(10) .
C10 C15 1.407(10) .
C11 C12 1.399(10) .
C11 H11 0.9500 .
C12 C13 1.402(10) .
C12 H12 0.9500 .
C13 C14 1.399(10) .
C13 H13 0.9500 .
C14 C15 1.405(10) .
C14 H14 0.9500 .
C16 N1 1.30(2) .
C16 C17 1.41(3) .
C16 H16 0.9500 .
C17 N2 1.30(3) .
C17 H17 0.9500 .
C18 N2 1.34(2) .
C18 C19 1.38(2) .
C18 H18 0.9500 .
C19 N1 1.34(2) .
C19 C20 1.53(2) .
C20 O5 1.279(17) .
C20 N3 1.30(2) .
C21 N4 1.24(2) .
C21 C22 1.46(2) .
C21 H21 0.9500 .
C22 N5 1.244(19) .
C22 H22 0.9500 .
C23 O4 1.287(16) .
C23 N6 1.311(19) .
C23 C24 1.49(2) .
C24 N7 1.347(19) .
C24 C25 1.38(2) .
C25 N8 1.35(2) .
C25 H25 0.9500 .
C26 N8 1.34(2) .
C26 C27 1.38(3) .
C26 H26 0.9500 .
C27 N7 1.32(2) .
C27 H27 0.9500 .
C28 O7 1.230(12) .
C28 O6 1.240(16) .
C28 C29 1.57(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O8 1.260(17) .
C30 O9 1.261(18) .
C30 C31 1.52(2) .
C30 Dy1 2.853(14) 17_556
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 O10 1.272(19) .
C32 O11 1.30(2) .
C32 C33 1.503(19) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.57(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C48 1.399(11) .
C35 C36 1.402(10) .
C36 C41 1.404(10) .
C36 C37 1.407(11) .
C37 C38 1.398(11) .
C37 H37 0.9500 .
C38 C39 1.398(11) .
C38 H38 0.9500 .
C39 C40 1.396(11) .
C39 H39 0.9500 .
C40 C41 1.401(11) .
C40 H40 0.9500 .
C41 C42 1.392(11) .
C42 C43 1.397(11) .
C42 H42 0.9500 .
C43 C48 1.395(9) .
C43 C44 1.400(11) .
C44 C45 1.397(11) .
C44 H44 0.9500 .
C45 C46 1.399(11) .
C45 H45 0.9500 .
C46 C47 1.398(11) .
C46 H46 0.9500 .
C47 C48 1.398(11) .
C47 H47 0.9500 .
C49 N9 1.354(12) .
C49 C50 1.356(12) .
C49 H49 0.9500 .
C50 N10 1.351(12) .
C50 H50 0.9500 .
C51 N10 1.350(12) .
C51 C52 1.360(12) .
C51 H51 0.9500 .
C52 N9 1.346(12) .
C52 C53 1.48(3) .
C53 N11 1.25(2) .
C53 O24 1.298(18) .
C54 N12 1.26(2) .
C54 C55 1.48(3) .
C54 H54 0.9500 .
C55 N13 1.27(2) .
C55 H55 0.9500 .
C56 O23 1.277(19) .
C56 N14 1.29(2) .
C56 C57 1.47(3) .
C57 N15 1.345(12) .
C57 C58 1.352(12) .
C58 N16 1.352(13) .
C58 H58 0.9500 .
C59 N16 1.346(13) .
C59 C60 1.350(13) .
C59 H59 0.9500 .
C60 N15 1.355(13) .
C60 H60 0.9500 .
C61 O18 1.25(3) .
C61 O17 1.26(3) .
C61 C62 1.49(3) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 O15 1.26(2) .
C63 O16 1.26(2) .
C63 C64 1.49(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 O19 1.26(3) .
C65 O20 1.29(3) .
C65 C66 1.55(3) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C68 O22 1.38(3) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 Cl3 1.739(15) .
C69 Cl2 1.741(15) .
C69 Cl1 1.744(15) .
C69 H69 1.0000 .
N3 N4 1.386(17) .
N5 N6 1.363(18) .
N11 N12 1.42(2) .
N13 N14 1.38(2) .
O3 Dy2 2.238(9) 17_556
O8 Dy1 2.513(10) 17_556
O9 Dy1 2.454(10) 17_556
O16 Dy4 2.337(13) 10_546
O27 C72 1.297(12) .
O22 H22A 0.9500 .
O1W H1WA 0.8504 .
O1W H1WB 0.8499 .
O14 Dy5 2.203(11) 10_546
O25 O26 0.78(3) 17_556
O25 C70 1.283(13) .
O26 O25 0.78(3) 17_556
O26 C70 0.96(4) 17_556
O26 C70 1.304(17) .
O26 O26 1.74(4) 17_556
O26 Dy1 2.36(3) 17_556
C70 O26 0.96(4) 17_556
C70 C70 1.22(5) 17_556
C70 C71 1.496(14) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 O27 1.297(12) 10_546
C72 C73 1.52(3) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB N10 0.85 2.44 2.89(2) 113.9 1_455
O22 H22A O17 0.95 1.99 2.74(2) 134.2 .
C69 H69 N14 1.00 2.17 3.15(4) 166.6 .
C54 H54 O9 0.95 2.42 3.24(2) 144.3 17_656
C34 H34A O15 0.99 2.59 3.32(2) 130.6 .
C27 H27 N2 0.95 2.58 3.21(2) 123.6 18_546
C26 H26 N2 0.95 2.65 3.25(2) 121.6 18_546
C26 H26 Cl3 0.95 2.78 3.50(2) 133.9 16_546
C21 H21 N6 0.95 2.49 3.34(2) 149.1 3_565
C16 H16 O25 0.95 2.39 2.97(3) 119.4 .
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
O3 P1 C1 C2 -57.0(13) . .
O1 P1 C1 C2 178.9(10) . .
O2 P1 C1 C2 68.2(12) . .
P1 C1 C2 C15 82.1(19) . .
P1 C1 C2 C3 -94.5(18) . .
C15 C2 C3 C4 -179.2(18) . .
C1 C2 C3 C4 -2(3) . .
C15 C2 C3 C8 4(3) . .
C1 C2 C3 C8 -179.7(17) . .
C8 C3 C4 C5 3(3) . .
C2 C3 C4 C5 -175(2) . .
C3 C4 C5 C6 -5(3) . .
C4 C5 C6 C7 3(4) . .
C5 C6 C7 C8 1(4) . .
C4 C3 C8 C9 -178(2) . .
C2 C3 C8 C9 0(3) . .
C4 C3 C8 C7 2(3) . .
C2 C3 C8 C7 179.4(19) . .
C6 C7 C8 C9 176(2) . .
C6 C7 C8 C3 -4(3) . .
C3 C8 C9 C10 -3(3) . .
C7 C8 C9 C10 178(2) . .
C8 C9 C10 C11 -178(2) . .
C8 C9 C10 C15 2(3) . .
C9 C10 C11 C12 -179(2) . .
C15 C10 C11 C12 0(4) . .
C10 C11 C12 C13 1(4) . .
C11 C12 C13 C14 -2(4) . .
C12 C13 C14 C15 1(3) . .
C13 C14 C15 C2 178(2) . .
C13 C14 C15 C10 0(3) . .
C3 C2 C15 C14 178.7(17) . .
C1 C2 C15 C14 2(3) . .
C3 C2 C15 C10 -4(3) . .
C1 C2 C15 C10 179.4(18) . .
C9 C10 C15 C14 178(2) . .
C11 C10 C15 C14 -1(3) . .
C9 C10 C15 C2 1(3) . .
C11 C10 C15 C2 -178(2) . .
N1 C16 C17 N2 2(4) . .
N2 C18 C19 N1 0(3) . .
N2 C18 C19 C20 -177.9(19) . .
N1 C19 C20 O5 0(2) . .
C18 C19 C20 O5 178.1(17) . .
N1 C19 C20 N3 -174.5(15) . .
C18 C19 C20 N3 4(2) . .
N4 C21 C22 N5 0(3) . .
O4 C23 C24 N7 8(2) . .
N6 C23 C24 N7 -167.3(15) . .
O4 C23 C24 C25 -174.0(16) . .
N6 C23 C24 C25 10(3) . .
N7 C24 C25 N8 -1(3) . .
C23 C24 C25 N8 -178.1(18) . .
N8 C26 C27 N7 -2(3) . .
O14 P2 C34 C35 -66.8(13) . .
O12 P2 C34 C35 170.3(11) . .
O13 P2 C34 C35 59.9(13) . .
P2 C34 C35 C48 -95(2) . .
P2 C34 C35 C36 87.9(19) . .
C48 C35 C36 C41 1(3) . .
C34 C35 C36 C41 177.6(18) . .
C48 C35 C36 C37 -177(2) . .
C34 C35 C36 C37 -1(3) . .
C35 C36 C37 C38 177(2) . .
C41 C36 C37 C38 -1(3) . .
C36 C37 C38 C39 4(3) . .
C37 C38 C39 C40 -4(4) . .
C38 C39 C40 C41 0(4) . .
C39 C40 C41 C42 -178(2) . .
C39 C40 C41 C36 4(4) . .
C35 C36 C41 C42 0(3) . .
C37 C36 C41 C42 178(2) . .
C35 C36 C41 C40 178(2) . .
C37 C36 C41 C40 -3(3) . .
C40 C41 C42 C43 -179(3) . .
C36 C41 C42 C43 0(4) . .
C41 C42 C43 C48 0(5) . .
C41 C42 C43 C44 -179(3) . .
C48 C43 C44 C45 -2(5) . .
C42 C43 C44 C45 178(3) . .
C43 C44 C45 C46 3(6) . .
C44 C45 C46 C47 -6(6) . .
C45 C46 C47 C48 7(5) . .
C42 C43 C48 C47 -176(3) . .
C44 C43 C48 C47 3(5) . .
C42 C43 C48 C35 1(4) . .
C44 C43 C48 C35 180(3) . .
C46 C47 C48 C43 -7(5) . .
C46 C47 C48 C35 177(3) . .
C36 C35 C48 C43 -1(4) . .
C34 C35 C48 C43 -178(2) . .
C36 C35 C48 C47 175(3) . .
C34 C35 C48 C47 -2(4) . .
N9 C49 C50 N10 1(4) . .
N10 C51 C52 N9 -1(3) . .
N10 C51 C52 C53 175.8(19) . .
N9 C52 C53 N11 -179.7(18) . .
C51 C52 C53 N11 3(3) . .
N9 C52 C53 O24 -3(3) . .
C51 C52 C53 O24 179.7(18) . .
N12 C54 C55 N13 -1(3) . .
O23 C56 C57 N15 14(3) . .
N14 C56 C57 N15 -170(2) . .
O23 C56 C57 C58 -164(2) . .
N14 C56 C57 C58 11(4) . .
N15 C57 C58 N16 3(4) . .
C56 C57 C58 N16 -178(2) . .
N16 C59 C60 N15 -3(5) . .
C17 C16 N1 C19 -1(3) . .
C17 C16 N1 Dy1 -171.7(17) . .
C18 C19 N1 C16 0(3) . .
C20 C19 N1 C16 177.9(18) . .
C18 C19 N1 Dy1 171.6(16) . .
C20 C19 N1 Dy1 -10.3(19) . .
C16 C17 N2 C18 -2(4) . .
C19 C18 N2 C17 1(4) . .
O5 C20 N3 N4 0(2) . .
C19 C20 N3 N4 173.9(13) . .
C22 C21 N4 N3 174.3(16) . .
C22 C21 N4 Dy2 -12(2) . .
C20 N3 N4 C21 -174.5(15) . .
C20 N3 N4 Dy2 11.8(17) . .
C21 C22 N5 N6 178.8(16) . .
C21 C22 N5 Dy2 12(2) . .
O4 C23 N6 N5 3(2) . .
C24 C23 N6 N5 178.1(14) . .
C22 N5 N6 C23 175.5(18) . .
Dy2 N5 N6 C23 -17.8(18) . .
C26 C27 N7 C24 3(3) . .
C26 C27 N7 Dy3 169.4(15) . .
C25 C24 N7 C27 -1(2) . .
C23 C24 N7 C27 176.6(15) . .
C25 C24 N7 Dy3 -169.6(14) . .
C23 C24 N7 Dy3 8.2(17) . .
C27 C26 N8 C25 1(3) . .
C24 C25 N8 C26 1(3) . .
C51 C52 N9 C49 2(3) . .
C53 C52 N9 C49 -175.2(19) . .
C51 C52 N9 Dy4 173.5(14) . .
C53 C52 N9 Dy4 -4(2) . .
C50 C49 N9 C52 -2(4) . .
C50 C49 N9 Dy4 -173(2) . .
C52 C51 N10 C50 0(3) . .
C49 C50 N10 C51 0(4) . .
O24 C53 N11 N12 0(3) . .
C52 C53 N11 N12 176.1(15) . .
C55 C54 N12 N11 173.3(16) . .
C55 C54 N12 Dy5 -6(3) . .
C53 N11 N12 C54 -166.5(18) . .
C53 N11 N12 Dy5 12.4(19) . .
C54 C55 N13 N14 179.3(16) . .
C54 C55 N13 Dy5 7(2) . .
O23 C56 N14 N13 -4(3) . .
C57 C56 N14 N13 -179.7(17) . .
C55 N13 N14 C56 176.2(17) . .
Dy5 N13 N14 C56 -11(2) . .
C58 C57 N15 C60 -3(4) . .
C56 C57 N15 C60 178(2) . .
C58 C57 N15 Dy6 -177(2) . .
C56 C57 N15 Dy6 4(3) . .
C59 C60 N15 C57 3(4) . .
C59 C60 N15 Dy6 176(2) . .
C60 C59 N16 C58 2(5) . .
C57 C58 N16 C59 -2(4) . .
O3 P1 O1 Dy1 -38.8(13) . .
O2 P1 O1 Dy1 -163.8(10) . .
C1 P1 O1 Dy1 81.6(12) . .
O3 P1 O1 Dy2 122.8(5) . .
O2 P1 O1 Dy2 -2.2(6) . .
C1 P1 O1 Dy2 -116.8(6) . .
O3 P1 O2 Dy3 12.0(11) . .
O1 P1 O2 Dy3 136.7(8) . .
C1 P1 O2 Dy3 -109.2(9) . .
O3 P1 O2 Dy2 -122.3(6) . .
O1 P1 O2 Dy2 2.4(6) . .
C1 P1 O2 Dy2 116.5(6) . .
O1 P1 O3 Dy2 -109.4(10) . 17_556
O2 P1 O3 Dy2 9.0(12) . 17_556
C1 P1 O3 Dy2 130.5(10) . 17_556
N6 C23 O4 Dy3 151.7(14) . .
C24 C23 O4 Dy3 -23.5(18) . .
N6 C23 O4 Dy2 15(2) . .
C24 C23 O4 Dy2 -160.6(10) . .
N3 C20 O5 Dy1 -174.3(12) . .
C19 C20 O5 Dy1 12.0(18) . .
N3 C20 O5 Dy2 -12(2) . .
C19 C20 O5 Dy2 174.0(10) . .
O7 C28 O6 Dy1 4(3) . .
C29 C28 O6 Dy1 -178(2) . .
O6 C28 O7 Dy1 -5(3) . .
C29 C28 O7 Dy1 177(2) . .
O9 C30 O8 Dy1 -167.1(15) . .
C31 C30 O8 Dy1 17(3) . .
Dy1 C30 O8 Dy1 -172(2) 17_556 .
O9 C30 O8 Dy1 4.6(15) . 17_556
C31 C30 O8 Dy1 -171.3(13) . 17_556
O8 C30 O9 Dy1 -4.7(15) . 17_556
C31 C30 O9 Dy1 171.1(13) . 17_556
O11 C32 O10 Dy2 11(3) . .
C33 C32 O10 Dy2 -167.5(12) . .
O10 C32 O11 Dy3 -7(3) . .
C33 C32 O11 Dy3 171.6(12) . .
O14 P2 O12 Dy4 -50.8(13) . .
O13 P2 O12 Dy4 -176.9(11) . .
C34 P2 O12 Dy4 68.1(13) . .
O14 P2 O12 Dy5 126.7(6) . .
O13 P2 O12 Dy5 0.6(6) . .
C34 P2 O12 Dy5 -114.4(7) . .
O14 P2 O13 Dy6 6.4(12) . .
O12 P2 O13 Dy6 131.4(9) . .
C34 P2 O13 Dy6 -115.6(10) . .
O14 P2 O13 Dy5 -125.6(6) . .
O12 P2 O13 Dy5 -0.6(7) . .
C34 P2 O13 Dy5 112.4(7) . .
O16 C63 O15 Dy4 -2(2) . .
C64 C63 O15 Dy4 177.7(18) . .
O15 C63 O16 Dy4 -163(2) . 10_546
C64 C63 O16 Dy4 17(4) . 10_546
O15 C63 O16 Dy4 2(2) . .
C64 C63 O16 Dy4 -177.8(18) . .
O18 C61 O17 Dy4 7(2) . .
C62 C61 O17 Dy4 -170.7(18) . .
O17 C61 O18 Dy4 -7(2) . .
C62 C61 O18 Dy4 171(2) . .
O20 C65 O19 Dy5 15(4) . .
C66 C65 O19 Dy5 -159.6(16) . .
O19 C65 O20 Dy6 -9(4) . .
C66 C65 O20 Dy6 165.7(16) . .
N14 C56 O23 Dy6 155.5(15) . .
C57 C56 O23 Dy6 -29(2) . .
N14 C56 O23 Dy5 19(2) . .
C57 C56 O23 Dy5 -165.8(14) . .
N11 C53 O24 Dy4 -174.1(15) . .
C52 C53 O24 Dy4 10(2) . .
N11 C53 O24 Dy5 -12(2) . .
C52 C53 O24 Dy5 171.9(12) . .
O12 P2 O14 Dy5 -100.1(11) . 10_546
O13 P2 O14 Dy5 18.9(13) . 10_546
C34 P2 O14 Dy5 141.7(10) . 10_546
Dy1 O25 C70 O26 54(3) . 17_556
O26 O25 C70 C70 25(3) 17_556 17_556
Dy1 O25 C70 C70 78.5(13) . 17_556
O26 O25 C70 O26 -16(3) 17_556 .
Dy1 O25 C70 O26 38(2) . .
O26 O25 C70 C71 164(3) 17_556 .
Dy1 O25 C70 C71 -142(2) . .
O25 O26 C70 O26 104(8) 17_556 17_556
C70 O26 C70 O26 53(3) 17_556 17_556
Dy1 O26 C70 O26 -71(2) 17_556 17_556
O25 O26 C70 C70 51(6) 17_556 17_556
O26 O26 C70 C70 -53(3) 17_556 17_556
Dy1 O26 C70 C70 -125(3) 17_556 17_556
O25 O26 C70 O25 114(6) 17_556 .
C70 O26 C70 O25 63(2) 17_556 .
O26 O26 C70 O25 10(2) 17_556 .
Dy1 O26 C70 O25 -62(3) 17_556 .
O25 O26 C70 C71 -66(6) 17_556 .
C70 O26 C70 C71 -117(2) 17_556 .
O26 O26 C70 C71 -170(2) 17_556 .
Dy1 O26 C70 C71 118(3) 17_556 .
Dy4 O27 C72 O27 -4.4(10) . 10_546
Dy4 O27 C72 C73 175.6(10) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 2177 643 ' '
2 0.000 0.000 0.207 9 0 ' '
3 0.000 0.000 0.275 147 40 ' '
4 0.667 0.333 0.333 2155 641 ' '
5 0.000 0.000 0.500 490 120 ' '
6 0.333 -0.333 0.667 2156 641 ' '
7 0.000 0.000 0.725 147 37 ' '
8 0.000 0.000 0.793 9 0 ' '
9 0.515 0.041 0.091 13 2 ' '
10 0.292 0.140 0.758 12 2 ' '
11 0.860 0.152 0.758 11 2 ' '
12 0.375 0.181 0.576 12 2 ' '
13 0.667 0.333 0.833 489 120 ' '
14 0.818 0.193 0.576 12 2 ' '
15 0.667 0.333 0.608 143 40 ' '
16 0.667 0.333 0.058 142 37 ' '
17 0.140 0.292 0.242 12 2 ' '
18 0.667 0.333 0.126 7 0 ' '
19 0.667 0.333 0.540 7 0 ' '
20 0.181 0.375 0.424 11 2 ' '
21 0.959 0.473 0.091 13 2 ' '
22 0.526 0.485 0.091 13 2 ' '
23 0.333 0.667 0.167 490 120 ' '
24 0.041 0.515 0.909 13 2 ' '
25 0.485 0.526 0.909 13 2 ' '
26 0.333 0.667 0.942 142 40 ' '
27 0.333 0.667 0.392 143 37 ' '
28 0.807 0.625 0.576 12 2 ' '
29 0.333 0.667 0.460 7 0 ' '
30 0.333 0.667 0.874 7 0 ' '
31 0.848 0.708 0.758 12 2 ' '
32 0.625 0.807 0.424 11 2 ' '
33 0.193 0.818 0.424 12 2 ' '
34 0.708 0.848 0.242 12 2 ' '
35 0.152 0.860 0.242 11 1 ' '
36 0.473 0.959 0.909 13 2 ' '
