#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:06:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549643.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_1549643
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_formula_moiety         'C138 H132 Dy10 N32 O54 P4'
_chemical_formula_sum            'C138 H132 Dy10 N32 O54 P4'
_chemical_formula_weight         4851.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.797(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.731(5)
_cell_length_b                   14.057(3)
_cell_length_c                   25.496(5)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.625
_cell_measurement_theta_min      2.300
_cell_volume                     8171(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45959
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.096
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         15879
_refine_ls_number_restraints     767
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+554.8861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11779
_reflns_number_total             15879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc01228h2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1549643--1549647.cif.'
_cod_database_code               1549643
_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   0.543
_shelx_estimated_absorpt_t_max   0.801
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.83069(4) 0.75783(6) 0.57128(4) 0.0265(2) Uani 1 1 d . .
Dy2 Dy 0.74732(4) 0.75993(6) 0.41080(4) 0.0256(2) Uani 1 1 d . .
Dy3 Dy 0.67838(4) 0.49778(6) 0.34364(4) 0.0281(2) Uani 1 1 d . .
Dy4 Dy 0.59959(4) 0.46030(6) 0.45412(4) 0.0271(2) Uani 1 1 d . .
Dy5 Dy 0.75578(4) 0.53073(6) 0.58837(4) 0.0269(2) Uani 1 1 d . .
P1 P 0.6799(2) 0.6829(3) 0.5002(2) 0.0245(9) Uani 1 1 d . U
P2 P 0.7996(2) 0.5637(3) 0.4736(2) 0.0253(10) Uani 1 1 d . .
C1 C 0.8571(8) 0.9662(12) 0.6553(8) 0.039(3) Uani 1 1 d D U
H1 H 0.8752 0.9257 0.6871 0.046 Uiso 1 1 calc R U
C2 C 0.8588(9) 1.0610(10) 0.6627(8) 0.040(4) Uani 1 1 d D U
H2 H 0.8778 1.0848 0.7003 0.048 Uiso 1 1 calc R U
N13 N 0.8355(7) 1.1247(11) 0.6204(6) 0.040(3) Uani 1 1 d D U
C4 C 0.8075(9) 1.0863(11) 0.5685(8) 0.041(4) Uani 1 1 d D U
H4 H 0.7884 1.1269 0.5369 0.049 Uiso 1 1 calc R U
C5 C 0.8060(9) 0.9910(10) 0.5605(8) 0.037(3) Uani 1 1 d D U
C6 C 0.7735(7) 0.9433(11) 0.5033(8) 0.025(4) Uani 1 1 d . .
C7 C 0.7044(11) 0.9931(18) 0.3658(10) 0.052(6) Uani 1 1 d . .
H7 H 0.7030 1.0606 0.3649 0.063 Uiso 1 1 calc R U
C8 C 0.6767(10) 0.9387(13) 0.3162(9) 0.034(4) Uani 1 1 d . .
H8 H 0.6532 0.9694 0.2817 0.041 Uiso 1 1 calc R U
C9 C 0.6517(9) 0.7068(13) 0.2788(8) 0.028(4) Uani 1 1 d . .
C10 C 0.6196(8) 0.6458(11) 0.2282(7) 0.034(3) Uani 1 1 d D U
C11 C 0.5948(8) 0.6804(14) 0.1746(6) 0.036(3) Uani 1 1 d D U
H11 H 0.5971 0.7467 0.1686 0.044 Uiso 1 1 calc R U
N14 N 0.5670(8) 0.6239(10) 0.1293(7) 0.041(3) Uani 1 1 d D U
C13 C 0.5653(9) 0.5305(11) 0.1407(7) 0.037(3) Uani 1 1 d D U
H13 H 0.5455 0.4876 0.1106 0.045 Uiso 1 1 calc R U
C14 C 0.5912(8) 0.4975(13) 0.1944(6) 0.035(3) Uani 1 1 d D U
H14 H 0.5907 0.4307 0.2000 0.042 Uiso 1 1 calc R U
C15 C 0.9849(6) 0.7867(15) 0.6393(8) 0.038(3) Uani 1 1 d D U
H15 H 0.9794 0.8433 0.6174 0.045 Uiso 1 1 calc R U
C16 C 1.0386(8) 0.7647(14) 0.6781(8) 0.046(4) Uani 1 1 d D U
H16 H 1.0701 0.8059 0.6811 0.055 Uiso 1 1 calc R U
N15 N 1.0509(7) 0.6886(12) 0.7130(7) 0.043(3) Uani 1 1 d D U
C18 C 1.0042(6) 0.6312(16) 0.7038(8) 0.040(4) Uani 1 1 d D U
H18 H 1.0094 0.5760 0.7268 0.048 Uiso 1 1 calc R U
C19 C 0.9504(8) 0.6490(13) 0.6634(7) 0.037(5) Uani 1 1 d D .
C20 C 0.8983(9) 0.5874(15) 0.6493(9) 0.038(5) Uani 1 1 d . .
C21 C 0.8532(10) 0.3857(19) 0.6943(10) 0.051(6) Uani 1 1 d . .
H21 H 0.8877 0.3637 0.7243 0.062 Uiso 1 1 calc R U
C22 C 0.7984(10) 0.3347(18) 0.6778(10) 0.050(6) Uani 1 1 d . .
H22 H 0.7960 0.2757 0.6949 0.060 Uiso 1 1 calc R U
C23 C 0.6659(10) 0.3426(17) 0.5729(9) 0.041(5) Uani 1 1 d . .
C24 C 0.6122(8) 0.2878(12) 0.5498(6) 0.032(3) Uani 1 1 d D U
C25 C 0.5947(7) 0.2268(12) 0.5815(8) 0.034(3) Uani 1 1 d D U
H25 H 0.6169 0.2245 0.6214 0.041 Uiso 1 1 calc R U
N16 N 0.5473(6) 0.1689(11) 0.5594(6) 0.036(3) Uani 1 1 d D U
C27 C 0.5162(8) 0.1785(12) 0.5027(6) 0.029(3) Uani 1 1 d D U
H27 H 0.4833 0.1383 0.4846 0.035 Uiso 1 1 calc R U
C28 C 0.5305(6) 0.2436(9) 0.4710(7) 0.021(3) Uani 1 1 d D U
H28 H 0.5065 0.2493 0.4317 0.025 Uiso 1 1 calc R U
C29 C 0.6241(8) 0.7522(13) 0.5122(9) 0.030(3) Uani 1 1 d . U
H29A H 0.5854 0.7354 0.4826 0.035 Uiso 1 1 calc R U
H29B H 0.6236 0.7343 0.5495 0.035 Uiso 1 1 calc R U
C30 C 0.6322(7) 0.8586(12) 0.5112(5) 0.028(3) Uani 1 1 d D U
C31 C 0.6632(8) 0.9071(13) 0.5618(6) 0.034(3) Uani 1 1 d D U
C32 C 0.6892(7) 0.8614(13) 0.6142(5) 0.032(3) Uani 1 1 d D U
H32 H 0.6860 0.7942 0.6153 0.038 Uiso 1 1 calc R U
C33 C 0.7197(9) 0.9092(12) 0.6648(7) 0.039(3) Uani 1 1 d D U
H33 H 0.7379 0.8761 0.6997 0.046 Uiso 1 1 calc R U
C34 C 0.7222(10) 1.0080(12) 0.6618(8) 0.044(4) Uani 1 1 d D U
H34 H 0.7405 1.0423 0.6963 0.053 Uiso 1 1 calc R U
C35 C 0.6997(8) 1.0593(13) 0.6113(6) 0.037(3) Uani 1 1 d D U
H35 H 0.7041 1.1264 0.6108 0.044 Uiso 1 1 calc R U
C36 C 0.6702(8) 1.0085(13) 0.5613(6) 0.034(3) Uani 1 1 d D U
C37 C 0.6468(7) 1.0579(13) 0.5100(6) 0.033(3) Uani 1 1 d D U
H37 H 0.6510 1.1250 0.5095 0.039 Uiso 1 1 calc R U
C38 C 0.6171(8) 1.0090(13) 0.4594(6) 0.039(3) Uani 1 1 d D U
C39 C 0.5954(8) 1.0599(14) 0.4084(6) 0.037(3) Uani 1 1 d D U
H39 H 0.5995 1.1271 0.4091 0.045 Uiso 1 1 calc R U
C40 C 0.5678(9) 1.0137(12) 0.3565(8) 0.042(4) Uani 1 1 d D U
H40 H 0.5563 1.0482 0.3218 0.051 Uiso 1 1 calc R U
C41 C 0.5572(9) 0.9162(12) 0.3559(8) 0.042(4) Uani 1 1 d D U
H41 H 0.5359 0.8855 0.3208 0.051 Uiso 1 1 calc R U
C42 C 0.5774(8) 0.8630(14) 0.4060(6) 0.037(3) Uani 1 1 d D U
H42 H 0.5698 0.7966 0.4041 0.045 Uiso 1 1 calc R U
C43 C 0.6085(8) 0.9050(13) 0.4588(5) 0.033(3) Uani 1 1 d D U
C44 C 0.8637(7) 0.5091(13) 0.4668(8) 0.025(3) Uani 1 1 d . U
H44A H 0.8561 0.4401 0.4601 0.030 Uiso 1 1 calc R U
H44B H 0.8680 0.5359 0.4327 0.030 Uiso 1 1 calc R U
C45 C 0.9210(7) 0.5218(11) 0.5169(7) 0.029(3) Uani 1 1 d D U
C46 C 0.9383(7) 0.4530(11) 0.5601(8) 0.034(3) Uani 1 1 d D U
C47 C 0.9035(8) 0.3784(12) 0.5661(9) 0.040(3) Uani 1 1 d D U
H47 H 0.8639 0.3736 0.5399 0.048 Uiso 1 1 calc R U
C48 C 0.9255(7) 0.3110(15) 0.6095(7) 0.042(3) Uani 1 1 d D U
H48 H 0.9021 0.2580 0.6106 0.050 Uiso 1 1 calc R U
C49 C 0.9820(8) 0.3215(15) 0.6515(9) 0.049(4) Uani 1 1 d D U
H49 H 0.9957 0.2783 0.6826 0.058 Uiso 1 1 calc R U
C50 C 1.0185(9) 0.3951(13) 0.6479(8) 0.042(3) Uani 1 1 d D U
H50 H 1.0571 0.4003 0.6761 0.051 Uiso 1 1 calc R U
C51 C 0.9988(7) 0.4613(12) 0.6035(8) 0.034(3) Uani 1 1 d D U
C52 C 1.0348(8) 0.5370(11) 0.6018(8) 0.037(3) Uani 1 1 d D U
H52 H 1.0728 0.5430 0.6310 0.044 Uiso 1 1 calc R U
C53 C 1.0158(8) 0.6041(11) 0.5578(8) 0.036(3) Uani 1 1 d D U
C54 C 1.0529(9) 0.6801(12) 0.5587(9) 0.043(4) Uani 1 1 d D U
H54 H 1.0890 0.6880 0.5903 0.051 Uiso 1 1 calc R U
C55 C 1.0368(8) 0.7445(15) 0.5134(8) 0.046(4) Uani 1 1 d D U
H55 H 1.0637 0.7913 0.5113 0.056 Uiso 1 1 calc R U
C56 C 0.9802(7) 0.7382(13) 0.4711(9) 0.043(4) Uani 1 1 d D U
H56 H 0.9669 0.7845 0.4417 0.051 Uiso 1 1 calc R U
C57 C 0.9432(8) 0.6637(11) 0.4723(8) 0.035(3) Uani 1 1 d D U
H57 H 0.9058 0.6588 0.4420 0.042 Uiso 1 1 calc R U
C58 C 0.9586(7) 0.5957(11) 0.5159(8) 0.033(3) Uani 1 1 d D U
C59 C 0.8762(9) 0.8746(13) 0.4798(9) 0.033(4) Uani 1 1 d . .
C60 C 0.9145(10) 0.9561(18) 0.4741(11) 0.051(6) Uani 1 1 d . .
H60A H 0.9187 0.9509 0.4376 0.076 Uiso 1 1 calc R U
H60B H 0.9532 0.9526 0.5052 0.076 Uiso 1 1 calc R U
H60C H 0.8960 1.0170 0.4759 0.076 Uiso 1 1 calc R U
C61 C 0.8157(10) 0.6968(18) 0.6919(10) 0.046(5) Uani 1 1 d . .
C62 C 0.8332(12) 0.7153(19) 0.7537(10) 0.058(7) Uani 1 1 d . .
H62A H 0.8207 0.6621 0.7712 0.087 Uiso 1 1 calc R U
H62B H 0.8146 0.7741 0.7590 0.087 Uiso 1 1 calc R U
H62C H 0.8759 0.7221 0.7718 0.087 Uiso 1 1 calc R U
C63 C 0.5601(8) 0.6023(11) 0.3660(8) 0.025(4) Uani 1 1 d . .
C64 C 0.5321(9) 0.6635(17) 0.3150(9) 0.042(5) Uani 1 1 d . .
H64A H 0.5037 0.7061 0.3212 0.063 Uiso 1 1 calc R U
H64B H 0.5118 0.6235 0.2817 0.063 Uiso 1 1 calc R U
H64C H 0.5622 0.7014 0.3086 0.063 Uiso 1 1 calc R U
C65 C 0.7150(9) 0.3521(14) 0.4289(8) 0.034(4) Uani 1 1 d . .
C66 C 0.7337(11) 0.2727(15) 0.4705(9) 0.042(5) Uani 1 1 d . .
H66A H 0.7706 0.2460 0.4713 0.064 Uiso 1 1 calc R U
H66B H 0.7034 0.2232 0.4591 0.064 Uiso 1 1 calc R U
H66C H 0.7393 0.2964 0.5084 0.064 Uiso 1 1 calc R U
C67 C 0.6256(15) 0.2805(17) 0.2968(11) 0.071(8) Uani 1 1 d D U
C68 C 0.6537(17) 0.2220(19) 0.2647(12) 0.081(8) Uani 1 1 d D U
H68A H 0.6619 0.1580 0.2811 0.121 Uiso 1 1 calc R U
H68B H 0.6904 0.2522 0.2676 0.121 Uiso 1 1 calc R U
H68C H 0.6270 0.2179 0.2247 0.121 Uiso 1 1 calc R U
C69 C 0.7923(10) 0.4816(17) 0.3062(9) 0.044(5) Uani 1 1 d . .
C70 C 0.8090(11) 0.3811(17) 0.3003(11) 0.051(6) Uani 1 1 d . .
H70A H 0.8515 0.3772 0.3109 0.077 Uiso 1 1 calc R U
H70B H 0.7887 0.3604 0.2607 0.077 Uiso 1 1 calc R U
H70C H 0.7976 0.3399 0.3253 0.077 Uiso 1 1 calc R U
C71 C 0.5228(8) 0.5207(12) 0.5273(8) 0.026(4) Uani 1 1 d . .
C72 C 0.4983(11) 0.384(2) 0.3213(11) 0.078(7) Uani 1 1 d D U
H72A H 0.4653 0.3988 0.3322 0.117 Uiso 1 1 calc R U
H72B H 0.4882 0.3294 0.2954 0.117 Uiso 1 1 calc R U
H72C H 0.5067 0.4393 0.3021 0.117 Uiso 1 1 calc R U
C73 C 0.6703(12) 0.555(2) 0.6729(8) 0.062(6) Uani 1 1 d D U
H73A H 0.6751 0.4892 0.6864 0.093 Uiso 1 1 calc R U
H73B H 0.6318 0.5788 0.6697 0.093 Uiso 1 1 calc R U
H73C H 0.7012 0.5947 0.7000 0.093 Uiso 1 1 calc R U
N1 N 0.8299(7) 0.9280(11) 0.6031(6) 0.036(3) Uani 1 1 d D U
N2 N 0.7572(8) 1.0010(12) 0.4602(7) 0.037(4) Uani 1 1 d . .
N3 N 0.7308(8) 0.9490(10) 0.4111(7) 0.034(4) Uani 1 1 d . .
N4 N 0.6830(7) 0.8468(12) 0.3171(7) 0.030(3) Uani 1 1 d . .
N5 N 0.6524(7) 0.7998(11) 0.2675(7) 0.033(4) Uani 1 1 d . .
N6 N 0.6178(7) 0.5528(9) 0.2407(7) 0.034(3) Uani 1 1 d D U
N7 N 0.9389(7) 0.7287(10) 0.6314(7) 0.035(3) Uani 1 1 d D U
N8 N 0.9052(8) 0.5133(13) 0.6861(8) 0.039(4) Uani 1 1 d . .
N9 N 0.8530(7) 0.4612(11) 0.6670(7) 0.033(4) Uani 1 1 d . .
N10 N 0.7534(7) 0.3715(12) 0.6394(7) 0.037(4) Uani 1 1 d . .
N11 N 0.7027(8) 0.3169(12) 0.6241(8) 0.040(4) Uani 1 1 d . .
N12 N 0.5784(5) 0.3010(10) 0.4939(5) 0.026(3) Uani 1 1 d D U
O1 O 0.7669(6) 0.8513(9) 0.5003(6) 0.033(3) Uani 1 1 d . .
O2 O 0.6781(5) 0.6676(10) 0.3283(5) 0.029(3) Uani 1 1 d . .
O3 O 0.8511(5) 0.6052(9) 0.6055(5) 0.028(3) Uani 1 1 d . .
O4 O 0.6761(6) 0.4071(9) 0.5416(5) 0.028(3) Uani 1 1 d . .
O5 O 0.7392(5) 0.6913(9) 0.5528(5) 0.024(2) Uani 1 1 d . U
O6 O 0.6807(5) 0.7119(9) 0.4433(5) 0.022(2) Uani 1 1 d . U
O7 O 0.6649(5) 0.5774(8) 0.5008(5) 0.025(2) Uani 1 1 d . U
O8 O 0.8145(5) 0.6692(9) 0.4912(5) 0.026(3) Uani 1 1 d . .
O9 O 0.7512(5) 0.5735(9) 0.4146(6) 0.029(3) Uani 1 1 d . .
O10 O 0.7791(6) 0.5039(8) 0.5130(5) 0.030(3) Uani 1 1 d . .
O11 O 0.8326(6) 0.7596(9) 0.6630(6) 0.032(3) Uani 1 1 d . .
O12 O 0.7844(6) 0.6231(11) 0.6701(6) 0.039(3) Uani 1 1 d . .
O13 O 0.8873(7) 0.8455(10) 0.5319(6) 0.038(3) Uani 1 1 d . .
O14 O 0.8376(5) 0.8427(9) 0.4356(6) 0.029(3) Uani 1 1 d . .
O15 O 0.7384(8) 0.4950(14) 0.2987(6) 0.057(5) Uani 1 1 d . .
O16 O 0.8274(8) 0.5490(14) 0.3165(8) 0.062(5) Uani 1 1 d . .
O17 O 0.7420(6) 0.3626(9) 0.3970(6) 0.036(3) Uani 1 1 d . .
O18 O 0.6730(6) 0.4050(9) 0.4243(6) 0.035(3) Uani 1 1 d . .
O19 O 0.5998(6) 0.5437(10) 0.3666(6) 0.036(3) Uani 1 1 d . .
O20 O 0.5434(5) 0.6026(9) 0.4068(6) 0.030(3) Uani 1 1 d . .
O21 O 0.6269(9) 0.3703(11) 0.2962(8) 0.062(5) Uani 1 1 d . .
O22 O 0.6055(13) 0.2380(15) 0.3289(9) 0.091(8) Uani 1 1 d . .
O23 O 0.5516(7) 0.3608(13) 0.3736(7) 0.054(4) Uani 1 1 d D U
H23A H 0.5667 0.3062 0.3745 0.065 Uiso 1 1 d R U
O24 O 0.4949(6) 0.4462(9) 0.4364(5) 0.030(3) Uani 1 1 d . .
O25 O 0.5741(5) 0.5135(10) 0.5319(6) 0.031(3) Uani 1 1 d . .
O26 O 0.6743(6) 0.5594(10) 0.6162(6) 0.040(3) Uani 1 1 d D U
H26A H 0.6425 0.5742 0.5888 0.048 Uiso 1 1 d R U
O1W O 0.7995(6) 0.7095(10) 0.3536(6) 0.036(3) Uani 1 1 d . .
H1WB H 0.8291 0.7452 0.3600 0.054 Uiso 1 1 d R U
H1WA H 0.8109 0.6524 0.3621 0.054 Uiso 1 1 d 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'
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'
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
O8 Dy1 O1 77.3(5) . .
O8 Dy1 O3 76.5(5) . .
O1 Dy1 O3 144.7(5) . .
O8 Dy1 O5 77.3(4) . .
O1 Dy1 O5 75.7(4) . .
O3 Dy1 O5 75.8(4) . .
O8 Dy1 O11 146.3(4) . .
O1 Dy1 O11 121.8(5) . .
O3 Dy1 O11 73.3(5) . .
O5 Dy1 O11 81.1(4) . .
O8 Dy1 O13 80.4(5) . .
O1 Dy1 O13 72.9(5) . .
O3 Dy1 O13 124.7(5) . .
O5 Dy1 O13 144.7(5) . .
O11 Dy1 O13 129.7(5) . .
O8 Dy1 N1 141.3(4) . .
O1 Dy1 N1 67.9(5) . .
O3 Dy1 N1 142.2(5) . .
O5 Dy1 N1 108.5(5) . .
O11 Dy1 N1 70.5(5) . .
O13 Dy1 N1 73.9(5) . .
O8 Dy1 N7 103.2(5) . .
O1 Dy1 N7 143.7(4) . .
O3 Dy1 N7 66.2(4) . .
O5 Dy1 N7 140.4(4) . .
O11 Dy1 N7 77.9(5) . .
O13 Dy1 N7 71.5(5) . .
N1 Dy1 N7 95.5(5) . .
O6 Dy2 O14 143.9(5) . .
O6 Dy2 O1W 142.2(5) . .
O14 Dy2 O1W 68.6(5) . .
O6 Dy2 O8 83.7(4) . .
O14 Dy2 O8 76.7(4) . .
O1W Dy2 O8 90.3(4) . .
O6 Dy2 O1 74.0(4) . .
O14 Dy2 O1 71.0(4) . .
O1W Dy2 O1 138.4(5) . .
O8 Dy2 O1 70.9(4) . .
O6 Dy2 O2 77.9(4) . .
O14 Dy2 O2 138.1(4) . .
O1W Dy2 O2 71.9(4) . .
O8 Dy2 O2 117.2(4) . .
O1 Dy2 O2 149.7(4) . .
O6 Dy2 N4 101.9(5) . .
O14 Dy2 N4 101.0(5) . .
O1W Dy2 N4 82.1(5) . .
O8 Dy2 N4 172.3(5) . .
O1 Dy2 N4 115.5(5) . .
O2 Dy2 N4 59.8(5) . .
O6 Dy2 O9 72.7(4) . .
O14 Dy2 O9 117.6(4) . .
O1W Dy2 O9 73.0(4) . .
O8 Dy2 O9 56.1(4) . .
O1 Dy2 O9 119.3(4) . .
O2 Dy2 O9 61.0(4) . .
N4 Dy2 O9 120.2(5) . .
O6 Dy2 N3 99.5(5) . .
O14 Dy2 N3 69.1(5) . .
O1W Dy2 N3 114.3(5) . .
O8 Dy2 N3 124.7(5) . .
O1 Dy2 N3 57.7(5) . .
O2 Dy2 N3 117.4(5) . .
N4 Dy2 N3 60.0(5) . .
O9 Dy2 N3 172.2(5) . .
O15 Dy3 O21 93.5(8) . .
O15 Dy3 O9 86.3(6) . .
O21 Dy3 O9 155.5(5) . .
O15 Dy3 O19 159.0(6) . .
O21 Dy3 O19 90.2(7) . .
O9 Dy3 O19 98.7(5) . .
O15 Dy3 O2 83.9(6) . .
O21 Dy3 O2 137.0(5) . .
O9 Dy3 O2 67.4(4) . .
O19 Dy3 O2 79.4(4) . .
O15 Dy3 O18 133.3(5) . .
O21 Dy3 O18 80.0(6) . .
O9 Dy3 O18 82.3(5) . .
O19 Dy3 O18 67.7(4) . .
O2 Dy3 O18 130.9(4) . .
O15 Dy3 O17 82.0(5) . .
O21 Dy3 O17 78.1(6) . .
O9 Dy3 O17 77.6(5) . .
O19 Dy3 O17 118.9(4) . .
O2 Dy3 O17 142.9(4) . .
O18 Dy3 O17 51.3(4) . .
O15 Dy3 N6 73.7(6) . .
O21 Dy3 N6 73.1(5) . .
O9 Dy3 N6 129.8(4) . .
O19 Dy3 N6 87.7(5) . .
O2 Dy3 N6 65.0(4) . .
O18 Dy3 N6 143.4(5) . .
O17 Dy3 N6 140.7(4) . .
O7 Dy4 O18 85.9(5) . .
O7 Dy4 O23 152.1(5) . .
O18 Dy4 O23 73.6(6) . .
O7 Dy4 O4 66.5(4) . .
O18 Dy4 O4 76.7(5) . .
O23 Dy4 O4 124.2(5) . .
O7 Dy4 O25 73.0(4) . .
O18 Dy4 O25 147.6(5) . .
O23 Dy4 O25 133.3(5) . .
O4 Dy4 O25 72.5(4) . .
O7 Dy4 O24 129.4(4) . .
O18 Dy4 O24 143.4(5) . .
O23 Dy4 O24 69.9(5) . .
O4 Dy4 O24 122.5(4) . .
O25 Dy4 O24 65.5(4) . .
O7 Dy4 O20 79.7(4) . .
O18 Dy4 O20 117.9(4) . .
O23 Dy4 O20 93.3(5) . .
O4 Dy4 O20 142.5(4) . .
O25 Dy4 O20 82.8(4) . .
O24 Dy4 O20 67.8(4) . .
O7 Dy4 O19 83.3(5) . .
O18 Dy4 O19 66.5(4) . .
O23 Dy4 O19 71.5(5) . .
O4 Dy4 O19 133.7(4) . .
O25 Dy4 O19 132.2(4) . .
O24 Dy4 O19 103.7(4) . .
O20 Dy4 O19 52.0(4) . .
O7 Dy4 N12 128.8(4) . .
O18 Dy4 N12 98.0(4) . .
O23 Dy4 N12 73.8(5) . .
O4 Dy4 N12 65.0(4) . .
O25 Dy4 N12 77.9(4) . .
O24 Dy4 N12 69.2(4) . .
O20 Dy4 N12 136.9(4) . .
O19 Dy4 N12 144.8(4) . .
O10 Dy5 O12 140.6(5) . .
O10 Dy5 O5 84.1(4) . .
O12 Dy5 O5 76.2(5) . .
O10 Dy5 O26 143.2(5) . .
O12 Dy5 O26 69.0(5) . .
O5 Dy5 O26 85.1(4) . .
O10 Dy5 O3 71.1(5) . .
O12 Dy5 O3 70.4(5) . .
O5 Dy5 O3 71.3(4) . .
O26 Dy5 O3 136.8(5) . .
O10 Dy5 O4 83.9(5) . .
O12 Dy5 O4 135.5(5) . .
O5 Dy5 O4 118.4(4) . .
O26 Dy5 O4 70.7(4) . .
O3 Dy5 O4 152.4(4) . .
O10 Dy5 O7 74.1(4) . .
O12 Dy5 O7 119.9(4) . .
O5 Dy5 O7 57.9(4) . .
O26 Dy5 O7 70.3(4) . .
O3 Dy5 O7 120.1(4) . .
O4 Dy5 O7 60.6(4) . .
O10 Dy5 N10 110.3(5) . .
O12 Dy5 N10 95.2(6) . .
O5 Dy5 N10 164.0(5) . .
O26 Dy5 N10 79.2(5) . .
O3 Dy5 N10 118.9(5) . .
O4 Dy5 N10 58.9(5) . .
O7 Dy5 N10 118.2(5) . .
O10 Dy5 N9 97.3(5) . .
O12 Dy5 N9 69.9(5) . .
O5 Dy5 N9 127.1(5) . .
O26 Dy5 N9 117.1(5) . .
O3 Dy5 N9 59.7(4) . .
O4 Dy5 N9 114.4(4) . .
O7 Dy5 N9 170.1(5) . .
N10 Dy5 N9 59.6(5) . .
O6 P1 O7 111.2(7) . .
O6 P1 O5 116.4(7) . .
O7 P1 O5 102.5(7) . .
O6 P1 C29 108.1(8) . .
O7 P1 C29 108.5(8) . .
O5 P1 C29 109.8(8) . .
O9 P2 O10 111.3(8) . .
O9 P2 O8 101.9(7) . .
O10 P2 O8 115.8(7) . .
O9 P2 C44 108.8(8) . .
O10 P2 C44 110.5(8) . .
O8 P2 C44 108.1(8) . .
C2 C1 N1 120.6(18) . .
C2 C1 H1 119.7 . .
N1 C1 H1 119.7 . .
C1 C2 N13 124.5(18) . .
C1 C2 H2 117.8 . .
N13 C2 H2 117.8 . .
C2 N13 C4 114.8(17) . .
N13 C4 C5 121.2(18) . .
N13 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
N1 C5 C4 123.4(17) . .
N1 C5 C6 112.7(13) . .
C4 C5 C6 123.7(14) . .
N2 C6 O1 125.4(19) . .
N2 C6 C5 114.3(15) . .
O1 C6 C5 120.1(16) . .
N3 C7 C8 117(2) . .
N3 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
N4 C8 C7 121(2) . .
N4 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
O2 C9 N5 125.4(18) . .
O2 C9 C10 119.6(15) . .
N5 C9 C10 114.9(15) . .
N6 C10 C11 123.0(17) . .
N6 C10 C9 113.9(13) . .
C11 C10 C9 123.1(14) . .
N14 C11 C10 122.2(17) . .
N14 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C13 N14 C11 115.9(17) . .
C14 C13 N14 120.8(17) . .
C14 C13 H13 119.6 . .
N14 C13 H13 119.6 . .
C13 C14 N6 124.6(17) . .
C13 C14 H14 117.7 . .
N6 C14 H14 117.7 . .
N7 C15 C16 120.2(18) . .
N7 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
N15 C16 C15 124.8(19) . .
N15 C16 H16 117.6 . .
C15 C16 H16 117.6 . .
C16 N15 C18 113.6(18) . .
N15 C18 C19 122.8(19) . .
N15 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
N7 C19 C18 121.9(19) . .
N7 C19 C20 112.3(15) . .
C18 C19 C20 125.7(16) . .
O3 C20 N8 125(2) . .
O3 C20 C19 120.6(18) . .
N8 C20 C19 114.5(18) . .
N9 C21 C22 117(2) . .
N9 C21 H21 121.6 . .
C22 C21 H21 121.6 . .
N10 C22 C21 118(2) . .
N10 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
O4 C23 N11 125(2) . .
O4 C23 C24 119.3(17) . .
N11 C23 C24 115.3(17) . .
N12 C24 C25 120.2(15) . .
N12 C24 C23 116.6(13) . .
C25 C24 C23 123.1(14) . .
N16 C25 C24 123.6(16) . .
N16 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
C27 N16 C25 115.2(15) . .
N16 C27 C28 122.1(15) . .
N16 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C27 C28 N12 121.9(14) . .
C27 C28 H28 119.1 . .
N12 C28 H28 119.1 . .
C30 C29 P1 114.5(13) . .
C30 C29 H29A 108.6 . .
P1 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
P1 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C43 C30 C31 122.2(16) . .
C43 C30 C29 118.0(15) . .
C31 C30 C29 119.7(15) . .
C32 C31 C30 123.1(16) . .
C32 C31 C36 116.9(14) . .
C30 C31 C36 120.0(14) . .
C33 C32 C31 123.4(17) . .
C33 C32 H32 118.3 . .
C31 C32 H32 118.3 . .
C32 C33 C34 116.8(18) . .
C32 C33 H33 121.6 . .
C34 C33 H33 121.6 . .
C35 C34 C33 123.9(18) . .
C35 C34 H34 118.1 . .
C33 C34 H34 118.1 . .
C34 C35 C36 117.4(17) . .
C34 C35 H35 121.3 . .
C36 C35 H35 121.3 . .
C37 C36 C35 118.9(16) . .
C37 C36 C31 119.7(14) . .
C35 C36 C31 121.5(14) . .
C38 C37 C36 120.2(16) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 119.0(17) . .
C37 C38 C43 121.2(14) . .
C39 C38 C43 119.8(15) . .
C40 C39 C38 121.0(17) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 119.3(18) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 121.3(18) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C41 C42 C43 121.6(17) . .
C41 C42 H42 119.2 . .
C43 C42 H42 119.2 . .
C30 C43 C42 126.6(17) . .
C30 C43 C38 116.7(14) . .
C42 C43 C38 116.8(14) . .
C45 C44 P2 115.7(12) . .
C45 C44 H44A 108.4 . .
P2 C44 H44A 108.4 . .
C45 C44 H44B 108.4 . .
P2 C44 H44B 108.4 . .
H44A C44 H44B 107.4 . .
C46 C45 C58 121.5(16) . .
C46 C45 C44 119.0(15) . .
C58 C45 C44 119.0(14) . .
C47 C46 C45 126.0(16) . .
C47 C46 C51 117.5(14) . .
C45 C46 C51 116.5(14) . .
C48 C47 C46 121.8(17) . .
C48 C47 H47 119.1 . .
C46 C47 H47 119.1 . .
C47 C48 C49 120.0(19) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C50 C49 C48 120.4(19) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 120.9(18) . .
C49 C50 H50 119.5 . .
C51 C50 H50 119.5 . .
C50 C51 C52 120.4(17) . .
C50 C51 C46 119.1(15) . .
C52 C51 C46 120.5(14) . .
C51 C52 C53 121.2(16) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C52 C53 C54 119.0(17) . .
C52 C53 C58 118.5(14) . .
C54 C53 C58 122.4(15) . .
C55 C54 C53 120.3(18) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C54 C55 C56 118.2(19) . .
C54 C55 H55 120.9 . .
C56 C55 H55 120.9 . .
C57 C56 C55 119.9(18) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 123.3(17) . .
C56 C57 H57 118.4 . .
C58 C57 H57 118.4 . .
C45 C58 C57 122.8(16) . .
C45 C58 C53 121.8(14) . .
C57 C58 C53 115.3(14) . .
O14 C59 O13 126.2(18) . .
O14 C59 C60 118.0(19) . .
O13 C59 C60 115.8(18) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O12 C61 O11 125(2) . .
O12 C61 C62 119(2) . .
O11 C61 C62 117(2) . .
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 . .
O20 C63 O19 119.3(16) . .
O20 C63 C64 121.9(17) . .
O19 C63 C64 118.7(17) . .
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 . .
O17 C65 O18 120.3(18) . .
O17 C65 C66 117.3(19) . .
O18 C65 C66 122.3(18) . .
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 C67 O21 120(2) . .
O22 C67 C68 118(2) . .
O21 C67 C68 121(2) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O16 C69 O15 121(2) . .
O16 C69 C70 123(2) . .
O15 C69 C70 116(2) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O25 C71 O24 126.8(18) . 3_666
O25 C71 C71 115(2) . 3_666
O24 C71 C71 118(2) 3_666 3_666
O23 C72 H72A 109.5 . .
O23 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O23 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O26 C73 H73A 109.5 . .
O26 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O26 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C1 N1 C5 115.4(16) . .
C1 N1 Dy1 129.1(11) . .
C5 N1 Dy1 114.7(10) . .
C6 N2 N3 108.8(16) . .
C7 N3 N2 118.1(18) . .
C7 N3 Dy2 120.9(15) . .
N2 N3 Dy2 120.6(12) . .
C8 N4 N5 116.4(16) . .
C8 N4 Dy2 120.6(13) . .
N5 N4 Dy2 123.0(11) . .
C9 N5 N4 108.7(15) . .
C10 N6 C14 113.4(16) . .
C10 N6 Dy3 118.1(10) . .
C14 N6 Dy3 127.6(11) . .
C15 N7 C19 116.4(17) . .
C15 N7 Dy1 128.3(12) . .
C19 N7 Dy1 115.0(10) . .
C20 N8 N9 107.9(17) . .
C21 N9 N8 116.2(17) . .
C21 N9 Dy5 122.2(15) . .
N8 N9 Dy5 121.0(11) . .
C22 N10 N11 114.6(18) . .
C22 N10 Dy5 123.4(15) . .
N11 N10 Dy5 121.9(12) . .
C23 N11 N10 109.0(16) . .
C24 N12 C28 116.6(13) . .
C24 N12 Dy4 113.2(9) . .
C28 N12 Dy4 128.1(9) . .
C6 O1 Dy1 119.3(12) . .
C6 O1 Dy2 122.7(12) . .
Dy1 O1 Dy2 104.8(5) . .
C9 O2 Dy3 123.0(12) . .
C9 O2 Dy2 121.4(12) . .
Dy3 O2 Dy2 114.8(5) . .
C20 O3 Dy1 120.1(13) . .
C20 O3 Dy5 123.7(13) . .
Dy1 O3 Dy5 106.0(4) . .
C23 O4 Dy4 121.0(13) . .
C23 O4 Dy5 119.3(12) . .
Dy4 O4 Dy5 114.0(5) . .
P1 O5 Dy1 136.2(7) . .
P1 O5 Dy5 102.6(6) . .
Dy1 O5 Dy5 106.9(4) . .
P1 O6 Dy2 136.6(7) . .
P1 O7 Dy4 144.7(8) . .
P1 O7 Dy5 97.0(6) . .
Dy4 O7 Dy5 118.2(5) . .
P2 O8 Dy1 135.8(7) . .
P2 O8 Dy2 104.4(6) . .
Dy1 O8 Dy2 106.9(5) . .
P2 O9 Dy3 145.5(8) . .
P2 O9 Dy2 97.5(6) . .
Dy3 O9 Dy2 115.7(5) . .
P2 O10 Dy5 136.6(7) . .
C61 O11 Dy1 132.0(13) . .
C61 O12 Dy5 139.8(15) . .
C59 O13 Dy1 131.8(13) . .
C59 O14 Dy2 136.8(13) . .
C69 O15 Dy3 142.7(15) . .
C65 O17 Dy3 93.6(12) . .
C65 O18 Dy4 152.2(12) . .
C65 O18 Dy3 94.7(11) . .
Dy4 O18 Dy3 112.9(5) . .
C63 O19 Dy3 152.7(12) . .
C63 O19 Dy4 92.6(11) . .
Dy3 O19 Dy4 112.4(5) . .
C63 O20 Dy4 95.6(11) . .
C67 O21 Dy3 143(2) . .
C72 O23 Dy4 127.5(17) . .
C72 O23 H23A 116.4 . .
Dy4 O23 H23A 116.1 . .
C71 O24 Dy4 118.5(12) 3_666 .
C71 O25 Dy4 122.1(12) . .
C73 O26 Dy5 131.0(14) . .
C73 O26 H26A 114.8 . .
Dy5 O26 H26A 114.2 . .
Dy2 O1W H1WB 109.6 . .
Dy2 O1W H1WA 109.1 . .
H1WB O1W H1WA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O8 2.291(12) .
Dy1 O1 2.297(14) .
Dy1 O3 2.297(12) .
Dy1 O5 2.321(12) .
Dy1 O11 2.322(14) .
Dy1 O13 2.361(13) .
Dy1 N1 2.529(15) .
Dy1 N7 2.550(16) .
Dy2 O6 2.217(11) .
Dy2 O14 2.375(12) .
Dy2 O1W 2.398(13) .
Dy2 O8 2.439(12) .
Dy2 O1 2.498(14) .
Dy2 O2 2.499(13) .
Dy2 N4 2.604(16) .
Dy2 O9 2.623(13) .
Dy2 N3 2.689(15) .
Dy3 O15 2.200(17) .
Dy3 O21 2.259(16) .
Dy3 O9 2.264(13) .
Dy3 O19 2.328(13) .
Dy3 O2 2.418(13) .
Dy3 O18 2.481(13) .
Dy3 O17 2.505(14) .
Dy3 N6 2.584(16) .
Dy4 O7 2.290(13) .
Dy4 O18 2.356(13) .
Dy4 O23 2.385(16) .
Dy4 O4 2.418(12) .
Dy4 O25 2.421(13) .
Dy4 O24 2.457(13) .
Dy4 O20 2.467(13) .
Dy4 O19 2.523(14) .
Dy4 N12 2.594(13) .
Dy5 O10 2.242(12) .
Dy5 O12 2.321(14) .
Dy5 O5 2.408(12) .
Dy5 O26 2.416(14) .
Dy5 O3 2.459(13) .
Dy5 O4 2.550(13) .
Dy5 O7 2.566(12) .
Dy5 N10 2.602(16) .
Dy5 N9 2.649(15) .
P1 O6 1.515(12) .
P1 O7 1.531(13) .
P1 O5 1.563(13) .
P1 C29 1.808(17) .
P2 O9 1.523(13) .
P2 O10 1.537(12) .
P2 O8 1.551(13) .
P2 C44 1.830(17) .
C1 C2 1.345(10) .
C1 N1 1.347(10) .
C1 H1 0.9500 .
C2 N13 1.346(10) .
C2 H2 0.9500 .
N13 C4 1.347(10) .
C4 C5 1.353(10) .
C4 H4 0.9500 .
C5 N1 1.349(10) .
C5 C6 1.52(3) .
C6 N2 1.30(2) .
C6 O1 1.30(2) .
C7 N3 1.25(3) .
C7 C8 1.41(3) .
C7 H7 0.9500 .
C8 N4 1.30(2) .
C8 H8 0.9500 .
C9 O2 1.30(2) .
C9 N5 1.34(2) .
C9 C10 1.50(3) .
C10 N6 1.351(10) .
C10 C11 1.353(10) .
C11 N14 1.349(10) .
C11 H11 0.9500 .
N14 C13 1.348(10) .
C13 C14 1.348(10) .
C13 H13 0.9500 .
C14 N6 1.354(10) .
C14 H14 0.9500 .
C15 N7 1.349(11) .
C15 C16 1.350(11) .
C15 H15 0.9500 .
C16 N15 1.349(11) .
C16 H16 0.9500 .
N15 C18 1.353(11) .
C18 C19 1.353(11) .
C18 H18 0.9500 .
C19 N7 1.350(11) .
C19 C20 1.48(3) .
C20 O3 1.29(2) .
C20 N8 1.37(3) .
C21 N9 1.27(3) .
C21 C22 1.44(3) .
C21 H21 0.9500 .
C22 N10 1.27(3) .
C22 H22 0.9500 .
C23 O4 1.29(2) .
C23 N11 1.32(3) .
C23 C24 1.45(3) .
C24 N12 1.357(10) .
C24 C25 1.361(10) .
C25 N16 1.357(10) .
C25 H25 0.9500 .
N16 C27 1.355(10) .
C27 C28 1.356(10) .
C27 H27 0.9500 .
C28 N12 1.364(10) .
C28 H28 0.9500 .
C29 C30 1.51(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C43 1.393(9) .
C30 C31 1.397(9) .
C31 C32 1.393(9) .
C31 C36 1.44(3) .
C32 C33 1.389(9) .
C32 H32 0.9500 .
C33 C34 1.393(9) .
C33 H33 0.9500 .
C34 C35 1.391(9) .
C34 H34 0.9500 .
C35 C36 1.395(9) .
C35 H35 0.9500 .
C36 C37 1.394(9) .
C37 C38 1.393(9) .
C37 H37 0.9500 .
C38 C39 1.396(9) .
C38 C43 1.48(3) .
C39 C40 1.392(9) .
C39 H39 0.9500 .
C40 C41 1.394(9) .
C40 H40 0.9500 .
C41 C42 1.394(9) .
C41 H41 0.9500 .
C42 C43 1.398(9) .
C42 H42 0.9500 .
C44 C45 1.51(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.401(9) .
C45 C58 1.402(9) .
C46 C47 1.401(9) .
C46 C51 1.48(3) .
C47 C48 1.398(9) .
C47 H47 0.9500 .
C48 C49 1.400(9) .
C48 H48 0.9500 .
C49 C50 1.398(9) .
C49 H49 0.9500 .
C50 C51 1.399(9) .
C50 H50 0.9500 .
C51 C52 1.400(9) .
C52 C53 1.401(9) .
C52 H52 0.9500 .
C53 C54 1.402(9) .
C53 C58 1.41(3) .
C54 C55 1.400(9) .
C54 H54 0.9500 .
C55 C56 1.400(9) .
C55 H55 0.9500 .
C56 C57 1.398(9) .
C56 H56 0.9500 .
C57 C58 1.402(9) .
C57 H57 0.9500 .
C59 O14 1.25(2) .
C59 O13 1.31(2) .
C59 C60 1.53(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 O12 1.28(3) .
C61 O11 1.32(3) .
C61 C62 1.49(3) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 O20 1.26(2) .
C63 O19 1.28(2) .
C63 C64 1.49(3) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 O17 1.24(2) .
C65 O18 1.25(2) .
C65 C66 1.48(3) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 O22 1.26(3) .
C67 O21 1.26(3) .
C67 C68 1.506(10) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 O16 1.24(3) .
C69 O15 1.29(3) .
C69 C70 1.50(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 O25 1.23(2) .
C71 O24 1.26(2) 3_666
C71 C71 1.53(4) 3_666
C72 O23 1.505(10) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 O26 1.489(10) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
N2 N3 1.38(2) .
N4 N5 1.37(2) .
N8 N9 1.40(2) .
N10 N11 1.39(2) .
O23 H23A 0.8499 .
O24 C71 1.26(2) 3_666
O26 H26A 0.8499 .
O1W H1WB 0.8501 .
O1W H1WA 0.8501 .
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 H1WA O16 0.85 2.00 2.64(3) 131.3 .
O26 H26A O25 0.85 1.95 2.65(2) 139.9 .
O23 H23A O22 0.85 2.01 2.69(3) 135.8 .
C72 H72A O24 0.98 2.56 3.09(4) 114.5 .
C66 H66C O4 0.98 2.57 3.30(3) 131.2 .
C62 H62B O1W 0.98 2.59 3.15(3) 116.6 4_576
C29 H29A O20 0.99 2.60 3.39(2) 136.7 .
C28 H28 N14 0.95 2.58 3.23(2) 125.8 2_645
C15 H15 O13 0.95 2.47 2.98(2) 113.7 .
C14 H14 O21 0.95 2.42 2.99(2) 118.7 .
C13 H13 N16 0.95 2.57 3.41(2) 148.4 4_565
C2 H2 N15 0.95 2.67 3.57(3) 159.9 2_756
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
N1 C1 C2 N13 -1(3) .
C1 C2 N13 C4 2(3) .
C2 N13 C4 C5 -3(3) .
N13 C4 C5 N1 3(3) .
N13 C4 C5 C6 178.0(18) .
N1 C5 C6 N2 -170.8(17) .
C4 C5 C6 N2 13(3) .
N1 C5 C6 O1 6(2) .
C4 C5 C6 O1 -170.1(19) .
N3 C7 C8 N4 -6(4) .
O2 C9 C10 N6 5(3) .
N5 C9 C10 N6 -178.1(17) .
O2 C9 C10 C11 -174.8(18) .
N5 C9 C10 C11 2(3) .
N6 C10 C11 N14 -1(3) .
C9 C10 C11 N14 178.7(18) .
C10 C11 N14 C13 0(3) .
C11 N14 C13 C14 -1(3) .
N14 C13 C14 N6 4(3) .
N7 C15 C16 N15 -3(3) .
C15 C16 N15 C18 3(3) .
C16 N15 C18 C19 0(3) .
N15 C18 C19 N7 -4(3) .
N15 C18 C19 C20 177.0(19) .
N7 C19 C20 O3 9(2) .
C18 C19 C20 O3 -171.5(18) .
N7 C19 C20 N8 -170.6(16) .
C18 C19 C20 N8 9(3) .
N9 C21 C22 N10 -4(4) .
O4 C23 C24 N12 7(3) .
N11 C23 C24 N12 -168.9(18) .
O4 C23 C24 C25 -172.1(19) .
N11 C23 C24 C25 12(3) .
N12 C24 C25 N16 7(3) .
C23 C24 C25 N16 -174(2) .
C24 C25 N16 C27 -3(3) .
C25 N16 C27 C28 -2(3) .
N16 C27 C28 N12 2(3) .
O6 P1 C29 C30 -57.7(15) .
O7 P1 C29 C30 -178.4(12) .
O5 P1 C29 C30 70.3(15) .
P1 C29 C30 C43 87.3(19) .
P1 C29 C30 C31 -92.3(19) .
C43 C30 C31 C32 -177.4(18) .
C29 C30 C31 C32 2(3) .
C43 C30 C31 C36 1(3) .
C29 C30 C31 C36 -178.9(16) .
C30 C31 C32 C33 -179.5(18) .
C36 C31 C32 C33 2(3) .
C31 C32 C33 C34 2(3) .
C32 C33 C34 C35 -4(3) .
C33 C34 C35 C36 3(3) .
C34 C35 C36 C37 179.6(19) .
C34 C35 C36 C31 0(3) .
C32 C31 C36 C37 178.0(17) .
C30 C31 C36 C37 -1(3) .
C32 C31 C36 C35 -3(3) .
C30 C31 C36 C35 178.4(18) .
C35 C36 C37 C38 180.0(18) .
C31 C36 C37 C38 -1(3) .
C36 C37 C38 C39 -178.3(18) .
C36 C37 C38 C43 2(3) .
C37 C38 C39 C40 177.1(19) .
C43 C38 C39 C40 -3(3) .
C38 C39 C40 C41 6(3) .
C39 C40 C41 C42 -5(3) .
C40 C41 C42 C43 1(3) .
C31 C30 C43 C42 179.4(19) .
C29 C30 C43 C42 0(3) .
C31 C30 C43 C38 -1(3) .
C29 C30 C43 C38 179.9(16) .
C41 C42 C43 C30 -177.8(19) .
C41 C42 C43 C38 2(3) .
C37 C38 C43 C30 -1(3) .
C39 C38 C43 C30 178.9(18) .
C37 C38 C43 C42 179.0(18) .
C39 C38 C43 C42 -1(3) .
O9 P2 C44 C45 161.4(12) .
O10 P2 C44 C45 -76.2(14) .
O8 P2 C44 C45 51.5(14) .
P2 C44 C45 C46 91.2(19) .
P2 C44 C45 C58 -96.3(18) .
C58 C45 C46 C47 178(2) .
C44 C45 C46 C47 -10(3) .
C58 C45 C46 C51 -1(3) .
C44 C45 C46 C51 170.8(16) .
C45 C46 C47 C48 178(2) .
C51 C46 C47 C48 -3(3) .
C46 C47 C48 C49 6(3) .
C47 C48 C49 C50 -5(3) .
C48 C49 C50 C51 2(3) .
C49 C50 C51 C52 177(2) .
C49 C50 C51 C46 0(3) .
C47 C46 C51 C50 0(3) .
C45 C46 C51 C50 179.5(18) .
C47 C46 C51 C52 -176.6(19) .
C45 C46 C51 C52 3(3) .
C50 C51 C52 C53 -179.8(19) .
C46 C51 C52 C53 -3(3) .
C51 C52 C53 C54 178.3(19) .
C51 C52 C53 C58 2(3) .
C52 C53 C54 C55 176(2) .
C58 C53 C54 C55 -8(3) .
C53 C54 C55 C56 8(3) .
C54 C55 C56 C57 -6(3) .
C55 C56 C57 C58 4(3) .
C46 C45 C58 C57 177.8(19) .
C44 C45 C58 C57 6(3) .
C46 C45 C58 C53 1(3) .
C44 C45 C58 C53 -171.7(17) .
C56 C57 C58 C45 179(2) .
C56 C57 C58 C53 -3(3) .
C52 C53 C58 C45 -1(3) .
C54 C53 C58 C45 -176.9(19) .
C52 C53 C58 C57 -178.2(18) .
C54 C53 C58 C57 6(3) .
C2 C1 N1 C5 1(3) .
C2 C1 N1 Dy1 170.0(15) .
C4 C5 N1 C1 -1(3) .
C6 C5 N1 C1 -177.3(16) .
C4 C5 N1 Dy1 -172.3(17) .
C6 C5 N1 Dy1 12(2) .
O1 C6 N2 N3 1(3) .
C5 C6 N2 N3 177.4(15) .
C8 C7 N3 N2 -179(2) .
C8 C7 N3 Dy2 9(3) .
C6 N2 N3 C7 170(2) .
C6 N2 N3 Dy2 -18(2) .
C7 C8 N4 N5 177(2) .
C7 C8 N4 Dy2 0(3) .
O2 C9 N5 N4 -3(3) .
C10 C9 N5 N4 180.0(15) .
C8 N4 N5 C9 -164.8(18) .
Dy2 N4 N5 C9 13(2) .
C11 C10 N6 C14 3(3) .
C9 C10 N6 C14 -177.0(16) .
C11 C10 N6 Dy3 172.7(15) .
C9 C10 N6 Dy3 -7(2) .
C13 C14 N6 C10 -4(3) .
C13 C14 N6 Dy3 -172.9(15) .
C16 C15 N7 C19 -1(3) .
C16 C15 N7 Dy1 171.9(15) .
C18 C19 N7 C15 4(3) .
C20 C19 N7 C15 -176.6(16) .
C18 C19 N7 Dy1 -169.7(15) .
C20 C19 N7 Dy1 10(2) .
O3 C20 N8 N9 1(3) .
C19 C20 N8 N9 -179.2(16) .
C22 C21 N9 N8 176(2) .
C22 C21 N9 Dy5 4(3) .
C20 N8 N9 C21 175(2) .
C20 N8 N9 Dy5 -13(2) .
C21 C22 N10 N11 178(2) .
C21 C22 N10 Dy5 1(3) .
O4 C23 N11 N10 1(3) .
C24 C23 N11 N10 176.6(18) .
C22 N10 N11 C23 -158(2) .
Dy5 N10 N11 C23 18(2) .
C25 C24 N12 C28 -7(3) .
C23 C24 N12 C28 174.5(17) .
C25 C24 N12 Dy4 158.3(15) .
C23 C24 N12 Dy4 -21(2) .
C27 C28 N12 C24 2(2) .
C27 C28 N12 Dy4 -160.2(12) .
N2 C6 O1 Dy1 153.2(15) .
C5 C6 O1 Dy1 -23(2) .
N2 C6 O1 Dy2 18(2) .
C5 C6 O1 Dy2 -158.1(12) .
N5 C9 O2 Dy3 -176.7(14) .
C10 C9 O2 Dy3 0(2) .
N5 C9 O2 Dy2 -8(2) .
C10 C9 O2 Dy2 168.7(12) .
N8 C20 O3 Dy1 153.6(15) .
C19 C20 O3 Dy1 -26(2) .
N8 C20 O3 Dy5 13(2) .
C19 C20 O3 Dy5 -166.6(12) .
N11 C23 O4 Dy4 -171.8(17) .
C24 C23 O4 Dy4 13(3) .
N11 C23 O4 Dy5 -20(3) .
C24 C23 O4 Dy5 164.7(14) .
O6 P1 O5 Dy1 10.6(13) .
O7 P1 O5 Dy1 132.1(9) .
C29 P1 O5 Dy1 -112.7(11) .
O6 P1 O5 Dy5 -121.1(7) .
O7 P1 O5 Dy5 0.4(7) .
C29 P1 O5 Dy5 115.6(8) .
O7 P1 O6 Dy2 -113.3(11) .
O5 P1 O6 Dy2 3.5(13) .
C29 P1 O6 Dy2 127.7(11) .
O6 P1 O7 Dy4 -52.0(13) .
O5 P1 O7 Dy4 -177.0(11) .
C29 P1 O7 Dy4 66.8(14) .
O6 P1 O7 Dy5 124.7(6) .
O5 P1 O7 Dy5 -0.4(6) .
C29 P1 O7 Dy5 -116.5(8) .
O9 P2 O8 Dy1 135.0(10) .
O10 P2 O8 Dy1 14.1(13) .
C44 P2 O8 Dy1 -110.4(11) .
O9 P2 O8 Dy2 0.9(8) .
O10 P2 O8 Dy2 -120.1(7) .
C44 P2 O8 Dy2 115.4(7) .
O10 P2 O9 Dy3 -41.4(15) .
O8 P2 O9 Dy3 -165.5(12) .
C44 P2 O9 Dy3 80.5(15) .
O10 P2 O9 Dy2 123.3(6) .
O8 P2 O9 Dy2 -0.8(7) .
C44 P2 O9 Dy2 -114.8(7) .
O9 P2 O10 Dy5 -108.5(12) .
O8 P2 O10 Dy5 7.2(15) .
C44 P2 O10 Dy5 130.6(11) .
O12 C61 O11 Dy1 -12(3) .
C62 C61 O11 Dy1 169.6(16) .
O11 C61 O12 Dy5 17(4) .
C62 C61 O12 Dy5 -164.3(17) .
O14 C59 O13 Dy1 -19(3) .
C60 C59 O13 Dy1 160.5(15) .
O13 C59 O14 Dy2 23(3) .
C60 C59 O14 Dy2 -156.1(15) .
O16 C69 O15 Dy3 -92(3) .
C70 C69 O15 Dy3 89(3) .
O18 C65 O17 Dy3 -1(2) .
C66 C65 O17 Dy3 177.0(17) .
O17 C65 O18 Dy4 -174.7(19) .
C66 C65 O18 Dy4 8(4) .
O17 C65 O18 Dy3 1(2) .
C66 C65 O18 Dy3 -176.9(19) .
O20 C63 O19 Dy3 -150(2) .
C64 C63 O19 Dy3 34(4) .
O20 C63 O19 Dy4 6.9(16) .
C64 C63 O19 Dy4 -168.9(15) .
O19 C63 O20 Dy4 -7.0(17) .
C64 C63 O20 Dy4 168.6(16) .
O22 C67 O21 Dy3 80(5) .
C68 C67 O21 Dy3 -93(4) .
O24 C71 O25 Dy4 -174.6(13) 3_666
C71 C71 O25 Dy4 9(2) 3_666
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 -0.095 0.028 0.345 167 27 ' '
2 0.095 -0.028 0.655 166 27 ' '
3 0.579 0.090 0.144 9 1 ' '
4 0.905 0.472 0.845 167 27 ' '
5 0.094 0.528 0.155 166 27 ' '
6 0.579 0.410 0.644 9 1 ' '
7 0.421 0.590 0.356 9 1 ' '
8 0.421 0.910 0.856 9 1 ' '
