#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:00:20 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568335.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_1568335
loop_
_publ_author_name
'Huang, Xin-Da'
'Hong, Ben-Kun'
'Wen, Ge-Hua'
'Li, Shu-Hua'
'Zheng, Li-Min'
_publ_section_title
;
 Photo-controllable heterostructured crystals of metal-organic frameworks
 via reversible photocycloaddition.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1852
_journal_page_last               1860
_journal_paper_doi               10.1039/d2sc06732c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C57 H63 Dy N3 O18 P3, (C19 H21 O3 P)'
_chemical_formula_sum            'C76 H84 Dy N3 O21 P4'
_chemical_formula_weight         1661.84
_chemical_name_systematic        '[Dy(NO3)3(depma2)1.5].(depma2)0.5'
_chemical_properties_physical    Heat-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.745(2)
_cell_angle_beta                 97.128(2)
_cell_angle_gamma                93.145(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0667(5)
_cell_length_b                   13.4722(6)
_cell_length_c                   23.4814(10)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.807
_cell_measurement_theta_min      3.2165
_cell_volume                     3781.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 liquid'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46556
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.947
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       rod
_exptl_crystal_F_000             1710
_exptl_crystal_preparation       Luminescent,mechanical
_exptl_crystal_recrystallization_method 'solid state photochemical reaction'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.781
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13329
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1366P)²+5.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10442
_reflns_number_total             13329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06732c8.cif
_cod_data_source_block           reverse2
_cod_depositor_comments
'Adding full bibliography for 1568332--1568335.cif.'
_cod_database_code               1568335
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.583
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.20102(3) 0.82128(3) 0.75113(2) 0.03912(15) Uani 1 1 d . . . . .
P1 P 0.26197(16) 0.63958(15) 0.63766(8) 0.0410(4) Uani 1 1 d . U . . .
P2 P 0.40221(17) 0.98947(17) 0.68219(8) 0.0468(5) Uani 1 1 d . U . . .
P3 P 0.0558(2) 1.02690(19) 0.81062(9) 0.0596(6) Uani 1 1 d . U . . .
P4 P 0.6583(5) 0.5701(4) 0.8371(2) 0.1326(13) Uani 1 1 d . U . . .
C1 C 0.1722(6) 0.6568(5) 0.5710(3) 0.0366(15) Uani 1 1 d . . . . .
H1A H 0.123853 0.711870 0.577487 0.044 Uiso 1 1 calc R U . . .
H1B H 0.220733 0.679550 0.542138 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0952(6) 0.5683(5) 0.5438(3) 0.0349(15) Uani 1 1 d . . . . .
C3 C 0.1609(5) 0.4826(5) 0.5250(3) 0.0348(15) Uani 1 1 d . . . . .
C4 C 0.2756(6) 0.4895(6) 0.5216(3) 0.0435(17) Uani 1 1 d . . . . .
H4 H 0.317125 0.550663 0.531085 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3294(7) 0.4086(7) 0.5046(5) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.407885 0.413892 0.503274 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2693(7) 0.3197(7) 0.4894(5) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.306365 0.264442 0.476954 0.084 Uiso 1 1 calc R U . . .
C7 C 0.1550(7) 0.3111(6) 0.4922(4) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.113749 0.249883 0.482310 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1015(6) 0.3924(6) 0.5096(3) 0.0404(16) Uani 1 1 d . . . . .
C9 C -0.0228(6) 0.3868(5) 0.5131(3) 0.0361(15) Uani 1 1 d . . . . .
H9 H -0.047085 0.314841 0.514981 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0426(6) 0.4355(6) 0.5685(3) 0.0390(16) Uani 1 1 d . . . . .
C11 C -0.1172(7) 0.3942(7) 0.6027(3) 0.053(2) Uani 1 1 d . . . . .
H11 H -0.153905 0.331068 0.592632 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1391(9) 0.4451(9) 0.6523(4) 0.076(3) Uani 1 1 d . . . . .
H12 H -0.189355 0.416299 0.676285 0.091 Uiso 1 1 calc R U . . .
C13 C -0.0869(9) 0.5373(9) 0.6656(4) 0.074(3) Uani 1 1 d . . . . .
H13 H -0.103559 0.573555 0.698142 0.089 Uiso 1 1 calc R U . . .
C14 C -0.0105(7) 0.5772(7) 0.6320(4) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.025887 0.640430 0.642110 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0144(6) 0.5272(6) 0.5837(3) 0.0397(16) Uani 1 1 d . . . . .
C16 C 0.2192(10) 0.4856(8) 0.7054(5) 0.076(2) Uani 1 1 d . U . . .
H16A H 0.160613 0.526822 0.717632 0.091 Uiso 1 1 calc R U . . .
H16B H 0.185854 0.417574 0.696505 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3122(13) 0.4826(12) 0.7519(6) 0.112(4) Uani 1 1 d . U . . .
H17A H 0.366881 0.437077 0.740920 0.167 Uiso 1 1 calc R U . . .
H17B H 0.283577 0.459332 0.786918 0.167 Uiso 1 1 calc R U . . .
H17C H 0.348166 0.549395 0.758780 0.167 Uiso 1 1 calc R U . . .
C18 C 0.4808(8) 0.6511(9) 0.6637(5) 0.0695(19) Uani 1 1 d . U . . .
H18A H 0.515193 0.717152 0.676846 0.083 Uiso 1 1 calc R U . . .
H18B H 0.457522 0.616208 0.697519 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5598(11) 0.5964(14) 0.6399(6) 0.119(4) Uani 1 1 d . U . . .
H19A H 0.531406 0.526961 0.634165 0.179 Uiso 1 1 calc R U . . .
H19B H 0.629922 0.599473 0.666063 0.179 Uiso 1 1 calc R U . . .
H19C H 0.573361 0.624421 0.602966 0.179 Uiso 1 1 calc R U . . .
C20 C 0.4762(6) 0.9375(6) 0.6276(3) 0.0415(17) Uani 1 1 d . . . . .
H20A H 0.555619 0.936709 0.644243 0.050 Uiso 1 1 calc R U . . .
H20B H 0.448184 0.867164 0.621879 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4752(5) 0.9816(5) 0.5676(3) 0.0355(15) Uani 1 1 d . . . . .
C22 C 0.3573(5) 0.9794(5) 0.5349(3) 0.0344(15) Uani 1 1 d . . . . .
C23 C 0.2647(6) 0.9260(6) 0.5518(3) 0.0395(16) Uani 1 1 d . . . . .
H23 H 0.273475 0.887784 0.585658 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1593(6) 0.9281(6) 0.5197(3) 0.0438(17) Uani 1 1 d . . . . .
H24 H 0.096572 0.892756 0.532074 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1470(6) 0.9824(7) 0.4695(4) 0.0488(19) Uani 1 1 d . . . . .
H25 H 0.075669 0.984790 0.447486 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2386(6) 1.0326(6) 0.4519(3) 0.0458(18) Uani 1 1 d . . . . .
H26 H 0.230280 1.068468 0.417199 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3436(5) 1.0315(5) 0.4842(3) 0.0357(15) Uani 1 1 d . . . . .
C28 C 0.4461(6) 1.0881(5) 0.4658(3) 0.0359(15) Uani 1 1 d . . . . .
H28 H 0.418330 1.140035 0.438372 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5088(6) 1.1410(5) 0.5173(3) 0.0368(16) Uani 1 1 d . . . . .
C30 C 0.5501(6) 1.2387(6) 0.5150(3) 0.0409(17) Uani 1 1 d . . . . .
H30 H 0.539589 1.272803 0.479724 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6063(7) 1.2873(6) 0.5632(4) 0.051(2) Uani 1 1 d . . . . .
H31 H 0.632779 1.354787 0.561588 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6234(7) 1.2360(7) 0.6140(4) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.663894 1.267870 0.647099 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5816(6) 1.1381(6) 0.6168(3) 0.0451(18) Uani 1 1 d . . . . .
H33 H 0.593140 1.103751 0.651891 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5236(6) 1.0905(5) 0.5689(3) 0.0373(16) Uani 1 1 d . . . . .
C35 C 0.4988(10) 1.0684(10) 0.7799(5) 0.084(2) Uani 1 1 d . U . . .
H35A H 0.432115 1.044637 0.797582 0.100 Uiso 1 1 calc R U . . .
H35B H 0.491818 1.139857 0.771680 0.100 Uiso 1 1 calc R U . . .
C36 C 0.5968(13) 1.0571(13) 0.8197(6) 0.115(4) Uani 1 1 d . U . . .
H36A H 0.596451 0.988969 0.833787 0.173 Uiso 1 1 calc R U . . .
H36B H 0.597636 1.103885 0.852119 0.173 Uiso 1 1 calc R U . . .
H36C H 0.663478 1.070809 0.800527 0.173 Uiso 1 1 calc R U . . .
C37 C 0.2385(9) 1.1106(9) 0.6609(5) 0.079(2) Uani 1 1 d . U . . .
H37A H 0.190216 1.048495 0.655357 0.094 Uiso 1 1 calc R U . . .
H37B H 0.229567 1.139461 0.698926 0.094 Uiso 1 1 calc R U . . .
C38 C 0.2015(14) 1.1786(12) 0.6177(7) 0.117(4) Uani 1 1 d . U . . .
H38A H 0.246867 1.241291 0.623739 0.175 Uiso 1 1 calc R U . . .
H38B H 0.122790 1.191037 0.619749 0.175 Uiso 1 1 calc R U . . .
H38C H 0.209275 1.150324 0.579824 0.175 Uiso 1 1 calc R U . . .
C39 C -0.0024(7) 0.9601(7) 0.8671(3) 0.052(2) Uani 1 1 d . . . . .
H39A H -0.083615 0.949520 0.854362 0.063 Uiso 1 1 calc R U . . .
H39B H 0.028656 0.893586 0.867676 0.063 Uiso 1 1 calc R U . . .
C40 C 0.0087(6) 0.9967(6) 0.9298(3) 0.0443(18) Uani 1 1 d . . . . .
C41 C 0.1294(6) 1.0141(6) 0.9565(3) 0.0445(18) Uani 1 1 d . . . . .
C42 C 0.2193(7) 0.9777(7) 0.9335(4) 0.0502(19) Uani 1 1 d . . . . .
H42 H 0.206703 0.942341 0.897851 0.060 Uiso 1 1 calc R U . . .
C43 C 0.3272(7) 0.9915(7) 0.9611(4) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.387868 0.966891 0.944024 0.072 Uiso 1 1 calc R U . . .
C44 C 0.3466(7) 1.0406(9) 1.0130(5) 0.071(3) Uani 1 1 d . . . . .
H44 H 0.420513 1.047653 1.032605 0.085 Uiso 1 1 calc R U . . .
C45 C 0.2584(7) 1.0807(7) 1.0377(4) 0.056(2) Uani 1 1 d . . . . .
H45 H 0.272412 1.118761 1.072431 0.067 Uiso 1 1 calc R U . . .
C46 C 0.1499(6) 1.0636(7) 1.0101(3) 0.0462(18) Uani 1 1 d . . . . .
C47 C 0.0510(6) 1.0952(6) 1.0375(3) 0.0459(18) Uani 1 1 d . . . . .
H47 H 0.078096 1.148309 1.066842 0.055 Uiso 1 1 calc R U . . .
C48 C -0.0312(6) 1.1402(7) 0.9919(3) 0.0480(19) Uani 1 1 d . . . . .
C49 C -0.0862(7) 1.2248(7) 1.0042(4) 0.055(2) Uani 1 1 d . . . . .
H49 H -0.069976 1.257159 1.040679 0.066 Uiso 1 1 calc R U . . .
C50 C -0.1644(8) 1.2614(7) 0.9628(4) 0.059(2) Uani 1 1 d . . . . .
H50 H -0.202689 1.318689 0.970844 0.071 Uiso 1 1 calc R U . . .
C51 C -0.1870(8) 1.2138(7) 0.9092(4) 0.063(2) Uani 1 1 d . . . . .
H51 H -0.240379 1.238905 0.880672 0.076 Uiso 1 1 calc R U . . .
C52 C -0.1320(7) 1.1303(7) 0.8977(4) 0.051(2) Uani 1 1 d . . . . .
H52 H -0.149136 1.097347 0.861411 0.061 Uiso 1 1 calc R U . . .
C53 C -0.0511(6) 1.0935(6) 0.9387(3) 0.0425(17) Uani 1 1 d . . . . .
C54 C 0.1811(16) 1.1760(11) 0.8442(7) 0.122(3) Uani 1 1 d D U . . .
H54A H 0.243962 1.145302 0.828599 0.146 Uiso 1 1 calc R U . . .
H54B H 0.196608 1.176135 0.886573 0.146 Uiso 1 1 calc R U . . .
C55 C 0.1765(18) 1.2746(11) 0.8259(9) 0.152(5) Uani 1 1 d D U . . .
H55A H 0.101422 1.285247 0.806609 0.228 Uiso 1 1 calc R U . . .
H55B H 0.231563 1.287495 0.799138 0.228 Uiso 1 1 calc R U . . .
H55C H 0.193301 1.319976 0.859194 0.228 Uiso 1 1 calc R U . . .
C56 C -0.0501(12) 1.0871(12) 0.7163(5) 0.105(2) Uani 1 1 d D U . . .
H56A H 0.019741 1.129567 0.716962 0.127 Uiso 1 1 calc R U . . .
H56B H -0.046379 1.031272 0.688953 0.127 Uiso 1 1 calc R U . . .
C57 C -0.1383(15) 1.1415(14) 0.6969(7) 0.143(4) Uani 1 1 d D U . . .
H57A H -0.202280 1.096649 0.682053 0.215 Uiso 1 1 calc R U . . .
H57B H -0.117718 1.184770 0.666238 0.215 Uiso 1 1 calc R U . . .
H57C H -0.158348 1.182273 0.728567 0.215 Uiso 1 1 calc R U . . .
C58 C 0.5566(15) 0.5959(12) 0.8850(6) 0.1163(19) Uani 1 1 d . U . . .
H58A H 0.572263 0.666003 0.898154 0.140 Uiso 1 1 calc R U . . .
H58B H 0.482695 0.592827 0.861307 0.140 Uiso 1 1 calc R U . . .
C59 C 0.5422(12) 0.5355(10) 0.9387(6) 0.0963(18) Uani 1 1 d . U . . .
C60 C 0.5178(12) 0.4245(11) 0.9299(6) 0.0988(19) Uani 1 1 d . U . . .
C61 C 0.4882(14) 0.3852(13) 0.8747(7) 0.116(2) Uani 1 1 d . U . . .
H61 H 0.486002 0.426348 0.842066 0.140 Uiso 1 1 calc R U . . .
C62 C 0.4645(16) 0.2931(13) 0.8695(8) 0.127(3) Uani 1 1 d . U . . .
H62 H 0.442049 0.268298 0.831486 0.152 Uiso 1 1 calc R U . . .
C63 C 0.4670(16) 0.2308(13) 0.9082(8) 0.124(3) Uani 1 1 d . U . . .
H63 H 0.442625 0.163279 0.899965 0.149 Uiso 1 1 calc R U . . .
C64 C 0.5103(14) 0.2658(11) 0.9689(7) 0.113(2) Uani 1 1 d . U . . .
H64 H 0.522153 0.220474 0.999477 0.136 Uiso 1 1 calc R U . . .
C65 C 0.5316(12) 0.3678(10) 0.9776(6) 0.0968(19) Uani 1 1 d . U . . .
C66 C 0.5647(11) 0.4173(10) 1.0343(6) 0.092(2) Uani 1 1 d . U . . .
H66 H 0.595527 0.366123 1.061366 0.111 Uiso 1 1 calc R U . . .
C67 C 0.6541(12) 0.4885(11) 1.0269(7) 0.0998(19) Uani 1 1 d . U . . .
C68 C 0.7465(13) 0.4810(13) 1.0691(7) 0.116(2) Uani 1 1 d . U . . .
H68 H 0.744515 0.436742 1.100185 0.139 Uiso 1 1 calc R U . . .
C69 C 0.8347(15) 0.5379(13) 1.0632(8) 0.123(3) Uani 1 1 d . U . . .
H69 H 0.902350 0.527602 1.087192 0.148 Uiso 1 1 calc R U . . .
C70 C 0.8342(14) 0.6148(13) 1.0224(7) 0.118(3) Uani 1 1 d . U . . .
H70 H 0.894981 0.663061 1.024106 0.142 Uiso 1 1 calc R U . . .
C71 C 0.7448(13) 0.6185(12) 0.9806(7) 0.113(2) Uani 1 1 d . U . . .
H71 H 0.745311 0.666051 0.951061 0.135 Uiso 1 1 calc R U . . .
C72 C 0.6475(12) 0.5474(11) 0.9820(6) 0.0994(19) Uani 1 1 d . U . . .
C73 C 0.8479(16) 0.4853(15) 0.8676(7) 0.149(3) Uani 1 1 d D U . . .
H73A H 0.881359 0.451812 0.902344 0.179 Uiso 1 1 calc R U . . .
H73B H 0.881947 0.553932 0.867838 0.179 Uiso 1 1 calc R U . . .
C74 C 0.8691(19) 0.4315(14) 0.8164(7) 0.157(4) Uani 1 1 d D U . . .
H74A H 0.839761 0.362413 0.817821 0.236 Uiso 1 1 calc R U . . .
H74B H 0.949850 0.432859 0.814474 0.236 Uiso 1 1 calc R U . . .
H74C H 0.832003 0.462909 0.782309 0.236 Uiso 1 1 calc R U . . .
C75 C 0.7769(17) 0.7197(14) 0.7911(7) 0.143(3) Uani 1 1 d D U . . .
H75A H 0.763629 0.672272 0.758108 0.171 Uiso 1 1 calc R U . . .
H75B H 0.858591 0.734743 0.799437 0.171 Uiso 1 1 calc R U . . .
C76 C 0.7229(18) 0.8104(13) 0.7756(9) 0.150(4) Uani 1 1 d D U . . .
H76A H 0.641667 0.796545 0.768834 0.225 Uiso 1 1 calc R U . . .
H76B H 0.749330 0.836408 0.740628 0.225 Uiso 1 1 calc R U . . .
H76C H 0.740930 0.859729 0.806907 0.225 Uiso 1 1 calc R U . . .
N1 N 0.4026(6) 0.8239(6) 0.8302(3) 0.0551(18) Uani 1 1 d . . . . .
N2 N 0.1115(9) 0.6856(6) 0.8296(4) 0.0821(17) Uani 1 1 d . U . . .
N3 N -0.0064(7) 0.8325(6) 0.6754(4) 0.062(2) Uani 1 1 d . . . . .
O1 O 0.2340(5) 0.7056(4) 0.6840(2) 0.0478(12) Uani 1 1 d . U . . .
O2 O 0.2607(5) 0.5283(4) 0.6535(3) 0.0570(12) Uani 1 1 d . U . . .
O3 O 0.3816(4) 0.6640(4) 0.6214(2) 0.0510(11) Uani 1 1 d . U . . .
O4 O 0.3193(5) 0.9179(4) 0.7019(2) 0.0500(12) Uani 1 1 d . U . . .
O5 O 0.5016(6) 1.0168(6) 0.7295(3) 0.0701(14) Uani 1 1 d . U . . .
O6 O 0.3532(5) 1.0867(5) 0.6606(3) 0.0609(12) Uani 1 1 d . U . . .
O7 O 0.1286(5) 0.9675(4) 0.7802(2) 0.0498(12) Uani 1 1 d . U . . .
O8 O 0.0937(9) 1.1244(7) 0.8291(4) 0.1042(18) Uani 1 1 d D U . . .
O9 O -0.0549(7) 1.0494(7) 0.7702(3) 0.0960(17) Uani 1 1 d D U . . .
O10 O 0.3366(5) 0.8937(5) 0.8277(2) 0.0568(15) Uani 1 1 d . . . . .
O11 O 0.3734(6) 0.7523(5) 0.7959(3) 0.076(2) Uani 1 1 d . . . . .
O12 O 0.4864(7) 0.8254(6) 0.8652(4) 0.096(3) Uani 1 1 d . . . . .
O13 O 0.1304(7) 0.7751(5) 0.8395(3) 0.0737(17) Uani 1 1 d . U . . .
O14 O 0.1409(8) 0.6536(5) 0.7832(3) 0.0846(18) Uani 1 1 d . U . . .
O15 O 0.0601(10) 0.6320(6) 0.8593(4) 0.118(3) Uani 1 1 d . U . . .
O16 O 0.0861(5) 0.8718(5) 0.6623(3) 0.0627(16) Uani 1 1 d . . . . .
O17 O -0.0004(5) 0.7880(5) 0.7221(3) 0.0602(15) Uani 1 1 d . . . . .
O18 O -0.0932(7) 0.8395(7) 0.6445(4) 0.096(3) Uani 1 1 d . . . . .
O19 O 0.6136(13) 0.5455(11) 0.7816(5) 0.155(3) Uani 1 1 d . U . . .
O20 O 0.7306(12) 0.4876(10) 0.8674(5) 0.144(2) Uani 1 1 d D U . . .
O21 O 0.7372(11) 0.6740(9) 0.8402(5) 0.144(2) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -5.9987 12.4498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O4 81.30(19) . . ?
O1 Dy1 O7 153.5(2) . . ?
O4 Dy1 O7 87.78(19) . . ?
O1 Dy1 O13 122.2(2) . . ?
O4 Dy1 O13 150.6(2) . . ?
O7 Dy1 O13 77.2(2) . . ?
O1 Dy1 O10 126.37(19) . . ?
O4 Dy1 O10 77.3(2) . . ?
O7 Dy1 O10 73.7(2) . . ?
O13 Dy1 O10 74.3(2) . . ?
O1 Dy1 O11 77.9(2) . . ?
O4 Dy1 O11 84.4(3) . . ?
O7 Dy1 O11 125.2(2) . . ?
O13 Dy1 O11 84.0(3) . . ?
O10 Dy1 O11 51.7(2) . . ?
O1 Dy1 O17 88.6(2) . . ?
O4 Dy1 O17 125.4(2) . . ?
O7 Dy1 O17 78.2(2) . . ?
O13 Dy1 O17 76.4(3) . . ?
O10 Dy1 O17 143.0(2) . . ?
O11 Dy1 O17 145.2(2) . . ?
O1 Dy1 O16 76.3(2) . . ?
O4 Dy1 O16 74.0(2) . . ?
O7 Dy1 O16 77.5(2) . . ?
O13 Dy1 O16 125.5(2) . . ?
O10 Dy1 O16 139.6(2) . . ?
O11 Dy1 O16 148.4(2) . . ?
O17 Dy1 O16 51.5(2) . . ?
O1 Dy1 O14 71.3(2) . . ?
O4 Dy1 O14 148.7(2) . . ?
O7 Dy1 O14 123.4(2) . . ?
O13 Dy1 O14 51.0(2) . . ?
O10 Dy1 O14 106.8(3) . . ?
O11 Dy1 O14 75.3(3) . . ?
O17 Dy1 O14 70.0(3) . . ?
O16 Dy1 O14 112.6(3) . . ?
O1 P1 O2 113.6(3) . . ?
O1 P1 O3 112.6(3) . . ?
O2 P1 O3 104.7(3) . . ?
O1 P1 C1 111.3(3) . . ?
O2 P1 C1 110.6(3) . . ?
O3 P1 C1 103.3(3) . . ?
O4 P2 O6 113.8(3) . . ?
O4 P2 O5 112.5(4) . . ?
O6 P2 O5 107.7(4) . . ?
O4 P2 C20 112.7(4) . . ?
O6 P2 C20 109.0(3) . . ?
O5 P2 C20 100.3(4) . . ?
O8 P3 O7 118.7(5) . . ?
O8 P3 O9 100.2(6) . . ?
O7 P3 O9 111.0(4) . . ?
O8 P3 C39 111.0(5) . . ?
O7 P3 C39 113.1(4) . . ?
O9 P3 C39 100.6(4) . . ?
O19 P4 O20 113.8(8) . . ?
O19 P4 O21 111.5(8) . . ?
O20 P4 O21 107.7(8) . . ?
O19 P4 C58 114.9(9) . . ?
O20 P4 C58 105.2(7) . . ?
O21 P4 C58 102.9(7) . . ?
C2 C1 P1 119.4(5) . . ?
C2 C1 H1A 107.5 . . ?
P1 C1 H1A 107.5 . . ?
C2 C1 H1B 107.5 . . ?
P1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
C15 C2 C3 108.1(6) . . ?
C15 C2 C1 112.8(6) . . ?
C3 C2 C1 112.6(6) . . ?
C15 C2 C9 108.8(5) . 2_566 ?
C3 C2 C9 109.0(5) . 2_566 ?
C1 C2 C9 105.4(6) . 2_566 ?
C4 C3 C8 118.4(6) . . ?
C4 C3 C2 124.1(6) . . ?
C8 C3 C2 117.5(6) . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 121.1(7) . . ?
C7 C8 C9 121.3(7) . . ?
C3 C8 C9 117.6(6) . . ?
C10 C9 C8 108.3(6) . . ?
C10 C9 C2 113.6(6) . 2_566 ?
C8 C9 C2 112.8(6) . 2_566 ?
C10 C9 H9 107.3 . . ?
C8 C9 H9 107.3 . . ?
C2 C9 H9 107.3 2_566 . ?
C11 C10 C15 120.4(7) . . ?
C11 C10 C9 121.8(7) . . ?
C15 C10 C9 117.7(6) . . ?
C10 C11 C12 120.2(8) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.2(8) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.4(8) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 118.4(7) . . ?
C14 C15 C2 124.1(7) . . ?
C10 C15 C2 117.4(6) . . ?
C17 C16 O2 109.7(10) . . ?
C17 C16 H16A 109.7 . . ?
O2 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
O2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 O3 111.1(10) . . ?
C19 C18 H18A 109.4 . . ?
O3 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
O3 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 122.8(5) . . ?
C21 C20 H20A 106.6 . . ?
P2 C20 H20A 106.6 . . ?
C21 C20 H20B 106.6 . . ?
P2 C20 H20B 106.6 . . ?
H20A C20 H20B 106.6 . . ?
C22 C21 C20 112.1(6) . . ?
C22 C21 C34 107.4(6) . . ?
C20 C21 C34 113.1(6) . . ?
C22 C21 C28 110.0(6) . 2_676 ?
C20 C21 C28 105.2(5) . 2_676 ?
C34 C21 C28 109.1(5) . 2_676 ?
C27 C22 C23 118.6(6) . . ?
C27 C22 C21 117.0(6) . . ?
C23 C22 C21 124.3(6) . . ?
C24 C23 C22 120.9(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.0(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 120.3(6) . . ?
C22 C27 C28 118.0(6) . . ?
C26 C27 C28 121.7(6) . . ?
C29 C28 C27 108.4(5) . . ?
C29 C28 C21 112.8(5) . 2_676 ?
C27 C28 C21 113.5(5) . 2_676 ?
C29 C28 H28 107.3 . . ?
C27 C28 H28 107.3 . . ?
C21 C28 H28 107.3 2_676 . ?
C30 C29 C34 119.9(7) . . ?
C30 C29 C28 121.5(7) . . ?
C34 C29 C28 118.5(6) . . ?
C31 C30 C29 120.9(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 118.9(8) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.5(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 119.3(7) . . ?
C33 C34 C21 124.3(7) . . ?
C29 C34 C21 116.5(6) . . ?
O5 C35 C36 112.2(11) . . ?
O5 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O5 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O6 113.4(10) . . ?
C38 C37 H37A 108.9 . . ?
O6 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
O6 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P3 124.2(7) . . ?
C40 C39 H39A 106.3 . . ?
P3 C39 H39A 106.3 . . ?
C40 C39 H39B 106.3 . . ?
P3 C39 H39B 106.3 . . ?
H39A C39 H39B 106.4 . . ?
C41 C40 C39 113.0(6) . . ?
C41 C40 C53 107.4(7) . . ?
C39 C40 C53 113.9(7) . . ?
C41 C40 C47 109.3(6) . 2_577 ?
C39 C40 C47 103.5(7) . 2_577 ?
C53 C40 C47 109.6(6) . 2_577 ?
C42 C41 C46 118.0(7) . . ?
C42 C41 C40 124.0(8) . . ?
C46 C41 C40 117.8(6) . . ?
C41 C42 C43 121.7(9) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 119.9(8) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.6(9) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 118.6(9) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C41 121.0(7) . . ?
C45 C46 C47 121.0(8) . . ?
C41 C46 C47 117.9(7) . . ?
C46 C47 C48 108.8(6) . . ?
C46 C47 C40 112.3(7) . 2_577 ?
C48 C47 C40 111.7(6) . 2_577 ?
C46 C47 H47 107.9 . . ?
C48 C47 H47 107.9 . . ?
C40 C47 H47 107.9 2_577 . ?
C53 C48 C49 121.3(8) . . ?
C53 C48 C47 118.0(7) . . ?
C49 C48 C47 120.7(8) . . ?
C50 C49 C48 119.5(9) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 119.8(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.1(9) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.8(8) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 118.5(7) . . ?
C48 C53 C40 117.8(7) . . ?
C52 C53 C40 123.4(7) . . ?
O8 C54 C55 113.5(15) . . ?
O8 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
O8 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 O9 114.1(12) . . ?
C57 C56 H56A 108.7 . . ?
O9 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
O9 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 P4 123.2(11) . . ?
C59 C58 H58A 106.5 . . ?
P4 C58 H58A 106.5 . . ?
C59 C58 H58B 106.5 . . ?
P4 C58 H58B 106.5 . . ?
H58A C58 H58B 106.5 . . ?
C60 C59 C72 105.7(12) . . ?
C60 C59 C58 116.8(13) . . ?
C72 C59 C58 110.5(13) . . ?
C60 C59 C66 108.4(11) . 2_667 ?
C72 C59 C66 110.1(11) . 2_667 ?
C58 C59 C66 105.2(11) . 2_667 ?
C65 C60 C61 123.5(15) . . ?
C65 C60 C59 116.8(13) . . ?
C61 C60 C59 119.7(13) . . ?
C62 C61 C60 117.6(18) . . ?
C62 C61 H61 121.2 . . ?
C60 C61 H61 121.2 . . ?
C63 C62 C61 128(2) . . ?
C63 C62 H62 116.2 . . ?
C61 C62 H62 116.2 . . ?
C62 C63 C64 118.0(17) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 H63 121.0 . . ?
C65 C64 C63 116.5(15) . . ?
C65 C64 H64 121.8 . . ?
C63 C64 H64 121.8 . . ?
C60 C65 C64 116.3(15) . . ?
C60 C65 C66 119.1(13) . . ?
C64 C65 C66 124.7(14) . . ?
C67 C66 C65 106.3(12) . . ?
C67 C66 C59 114.4(12) . 2_667 ?
C65 C66 C59 112.8(12) . 2_667 ?
C67 C66 H66 107.7 . . ?
C65 C66 H66 107.7 . . ?
C59 C66 H66 107.7 2_667 . ?
C72 C67 C68 127.0(15) . . ?
C72 C67 C66 120.7(15) . . ?
C68 C67 C66 112.2(14) . . ?
C69 C68 C67 116.3(17) . . ?
C69 C68 H68 121.9 . . ?
C67 C68 H68 121.9 . . ?
C68 C69 C70 122.7(18) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 119.1(16) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 119.0(16) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
C67 C72 C71 114.8(15) . . ?
C67 C72 C59 117.5(13) . . ?
C71 C72 C59 127.7(13) . . ?
O20 C73 C74 108.3(17) . . ?
O20 C73 H73A 110.0 . . ?
C74 C73 H73A 110.0 . . ?
O20 C73 H73B 110.0 . . ?
C74 C73 H73B 110.0 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O21 C75 C76 112.6(15) . . ?
O21 C75 H75A 109.1 . . ?
C76 C75 H75A 109.1 . . ?
O21 C75 H75B 109.1 . . ?
C76 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O12 N1 O11 123.1(8) . . ?
O12 N1 O10 121.6(8) . . ?
O11 N1 O10 115.3(7) . . ?
O15 N2 O13 122.9(9) . . ?
O15 N2 O14 121.1(9) . . ?
O13 N2 O14 115.7(8) . . ?
O18 N3 O17 122.9(9) . . ?
O18 N3 O16 121.4(9) . . ?
O17 N3 O16 115.7(7) . . ?
P1 O1 Dy1 173.8(4) . . ?
C16 O2 P1 125.4(6) . . ?
C18 O3 P1 120.2(6) . . ?
P2 O4 Dy1 168.1(3) . . ?
C35 O5 P2 127.6(7) . . ?
C37 O6 P2 124.9(6) . . ?
P3 O7 Dy1 155.3(4) . . ?
C54 O8 P3 141.4(12) . . ?
C56 O9 P3 120.9(8) . . ?
N1 O10 Dy1 96.8(4) . . ?
N1 O11 Dy1 96.2(5) . . ?
N2 O13 Dy1 98.9(5) . . ?
N2 O14 Dy1 94.3(5) . . ?
N3 O16 Dy1 95.3(5) . . ?
N3 O17 Dy1 97.3(5) . . ?
C73 O20 P4 123.6(12) . . ?
C75 O21 P4 124.0(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.287(5) . ?
Dy1 O4 2.305(5) . ?
Dy1 O7 2.327(5) . ?
Dy1 O13 2.416(6) . ?
Dy1 O10 2.431(6) . ?
Dy1 O11 2.448(6) . ?
Dy1 O17 2.457(6) . ?
Dy1 O16 2.481(6) . ?
Dy1 O14 2.489(7) . ?
P1 O1 1.479(5) . ?
P1 O2 1.549(6) . ?
P1 O3 1.557(6) . ?
P1 C1 1.815(7) . ?
P2 O4 1.471(6) . ?
P2 O6 1.533(7) . ?
P2 O5 1.556(7) . ?
P2 C20 1.806(7) . ?
P3 O8 1.412(9) . ?
P3 O7 1.463(5) . ?
P3 O9 1.585(8) . ?
P3 C39 1.804(9) . ?
P4 O19 1.376(14) . ?
P4 O20 1.574(13) . ?
P4 O21 1.645(14) . ?
P4 C58 1.810(14) . ?
C1 C2 1.551(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C15 1.524(10) . ?
C2 C3 1.526(9) . ?
C2 C9 1.644(10) 2_566 ?
C3 C4 1.394(10) . ?
C3 C8 1.396(10) . ?
C4 C5 1.378(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.510(10) . ?
C9 C10 1.501(10) . ?
C9 H9 1.0000 . ?
C10 C11 1.378(11) . ?
C10 C15 1.401(10) . ?
C11 C12 1.404(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(10) . ?
C14 H14 0.9500 . ?
C16 C17 1.467(17) . ?
C16 O2 1.485(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.401(17) . ?
C18 O3 1.478(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.536(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(10) . ?
C21 C34 1.547(10) . ?
C21 C28 1.630(9) 2_676 ?
C22 C27 1.388(10) . ?
C22 C23 1.398(10) . ?
C23 C24 1.397(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.529(9) . ?
C28 C29 1.496(10) . ?
C28 H28 1.0000 . ?
C29 C30 1.386(10) . ?
C29 C34 1.393(10) . ?
C30 C31 1.384(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(11) . ?
C33 H33 0.9500 . ?
C35 O5 1.370(12) . ?
C35 C36 1.429(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.423(18) . ?
C37 O6 1.440(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.536(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.516(11) . ?
C40 C53 1.549(11) . ?
C40 C47 1.646(11) 2_577 ?
C41 C42 1.380(11) . ?
C41 C46 1.405(11) . ?
C42 C43 1.383(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.503(10) . ?
C47 C48 1.522(11) . ?
C47 H47 1.0000 . ?
C48 C53 1.378(11) . ?
C48 C49 1.395(12) . ?
C49 C50 1.384(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(11) . ?
C52 H52 0.9500 . ?
C54 O8 1.241(17) . ?
C54 C55 1.403(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.360(14) . ?
C56 O9 1.376(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.532(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.515(19) . ?
C59 C72 1.53(2) . ?
C59 C66 1.659(17) 2_667 ?
C60 C65 1.361(18) . ?
C60 C61 1.39(2) . ?
C61 C62 1.26(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.25(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.52(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.480(19) . ?
C66 C67 1.432(19) . ?
C66 H66 1.0000 . ?
C67 C72 1.325(19) . ?
C67 C68 1.41(2) . ?
C68 C69 1.30(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.42(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.37(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.48(2) . ?
C71 H71 0.9500 . ?
C73 O20 1.417(17) . ?
C73 C74 1.453(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 O21 1.435(15) . ?
C75 C76 1.446(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N1 O12 1.221(10) . ?
N1 O11 1.255(9) . ?
N1 O10 1.263(9) . ?
N2 O15 1.211(11) . ?
N2 O13 1.229(11) . ?
N2 O14 1.264(10) . ?
N3 O18 1.207(10) . ?
N3 O17 1.253(10) . ?
N3 O16 1.282(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C2 -118.5(5) . . . . ?
O2 P1 C1 C2 8.8(6) . . . . ?
O3 P1 C1 C2 120.4(5) . . . . ?
P1 C1 C2 C15 58.4(7) . . . . ?
P1 C1 C2 C3 -64.3(7) . . . . ?
P1 C1 C2 C9 176.9(4) . . . 2_566 ?
C15 C2 C3 C4 -137.5(7) . . . . ?
C1 C2 C3 C4 -12.2(10) . . . . ?
C9 C2 C3 C4 104.4(8) 2_566 . . . ?
C15 C2 C3 C8 43.4(9) . . . . ?
C1 C2 C3 C8 168.6(6) . . . . ?
C9 C2 C3 C8 -74.7(8) 2_566 . . . ?
C8 C3 C4 C5 -1.3(12) . . . . ?
C2 C3 C4 C5 179.6(8) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
C4 C5 C6 C7 -1.2(17) . . . . ?
C5 C6 C7 C8 0.9(17) . . . . ?
C6 C7 C8 C3 -0.7(14) . . . . ?
C6 C7 C8 C9 179.7(9) . . . . ?
C4 C3 C8 C7 0.9(12) . . . . ?
C2 C3 C8 C7 -179.9(7) . . . . ?
C4 C3 C8 C9 -179.4(7) . . . . ?
C2 C3 C8 C9 -0.3(10) . . . . ?
C7 C8 C9 C10 135.3(8) . . . . ?
C3 C8 C9 C10 -44.3(9) . . . . ?
C7 C8 C9 C2 -98.1(9) . . . 2_566 ?
C3 C8 C9 C2 82.3(8) . . . 2_566 ?
C8 C9 C10 C11 -136.8(8) . . . . ?
C2 C9 C10 C11 97.0(9) 2_566 . . . ?
C8 C9 C10 C15 45.7(9) . . . . ?
C2 C9 C10 C15 -80.5(8) 2_566 . . . ?
C15 C10 C11 C12 1.8(13) . . . . ?
C9 C10 C11 C12 -175.7(9) . . . . ?
C10 C11 C12 C13 1.2(16) . . . . ?
C11 C12 C13 C14 -2.7(18) . . . . ?
C12 C13 C14 C15 1.1(17) . . . . ?
C13 C14 C15 C10 1.9(14) . . . . ?
C13 C14 C15 C2 178.1(9) . . . . ?
C11 C10 C15 C14 -3.3(12) . . . . ?
C9 C10 C15 C14 174.3(7) . . . . ?
C11 C10 C15 C2 -179.8(7) . . . . ?
C9 C10 C15 C2 -2.2(10) . . . . ?
C3 C2 C15 C14 141.7(8) . . . . ?
C1 C2 C15 C14 16.5(11) . . . . ?
C9 C2 C15 C14 -100.1(9) 2_566 . . . ?
C3 C2 C15 C10 -42.1(9) . . . . ?
C1 C2 C15 C10 -167.3(6) . . . . ?
C9 C2 C15 C10 76.2(8) 2_566 . . . ?
O4 P2 C20 C21 121.1(6) . . . . ?
O6 P2 C20 C21 -6.2(7) . . . . ?
O5 P2 C20 C21 -119.1(7) . . . . ?
P2 C20 C21 C22 -61.4(8) . . . . ?
P2 C20 C21 C34 60.2(8) . . . . ?
P2 C20 C21 C28 179.1(5) . . . 2_676 ?
C20 C21 C22 C27 169.9(6) . . . . ?
C34 C21 C22 C27 45.1(8) . . . . ?
C28 C21 C22 C27 -73.5(8) 2_676 . . . ?
C20 C21 C22 C23 -12.4(9) . . . . ?
C34 C21 C22 C23 -137.2(7) . . . . ?
C28 C21 C22 C23 104.3(7) 2_676 . . . ?
C27 C22 C23 C24 -2.6(10) . . . . ?
C21 C22 C23 C24 179.8(7) . . . . ?
C22 C23 C24 C25 1.4(11) . . . . ?
C23 C24 C25 C26 0.5(12) . . . . ?
C24 C25 C26 C27 -1.2(12) . . . . ?
C23 C22 C27 C26 1.8(10) . . . . ?
C21 C22 C27 C26 179.7(7) . . . . ?
C23 C22 C27 C28 -179.0(6) . . . . ?
C21 C22 C27 C28 -1.1(9) . . . . ?
C25 C26 C27 C22 0.0(11) . . . . ?
C25 C26 C27 C28 -179.1(7) . . . . ?
C22 C27 C28 C29 -43.5(8) . . . . ?
C26 C27 C28 C29 135.6(7) . . . . ?
C22 C27 C28 C21 82.6(8) . . . 2_676 ?
C26 C27 C28 C21 -98.2(8) . . . 2_676 ?
C27 C28 C29 C30 -135.7(6) . . . . ?
C21 C28 C29 C30 97.7(7) 2_676 . . . ?
C27 C28 C29 C34 43.1(8) . . . . ?
C21 C28 C29 C34 -83.5(7) 2_676 . . . ?
C34 C29 C30 C31 0.2(10) . . . . ?
C28 C29 C30 C31 178.9(6) . . . . ?
C29 C30 C31 C32 1.5(11) . . . . ?
C30 C31 C32 C33 -2.0(12) . . . . ?
C31 C32 C33 C34 0.6(12) . . . . ?
C32 C33 C34 C29 1.1(11) . . . . ?
C32 C33 C34 C21 179.3(7) . . . . ?
C30 C29 C34 C33 -1.5(10) . . . . ?
C28 C29 C34 C33 179.7(6) . . . . ?
C30 C29 C34 C21 -179.8(6) . . . . ?
C28 C29 C34 C21 1.4(8) . . . . ?
C22 C21 C34 C33 136.2(7) . . . . ?
C20 C21 C34 C33 12.0(9) . . . . ?
C28 C21 C34 C33 -104.7(7) 2_676 . . . ?
C22 C21 C34 C29 -45.6(7) . . . . ?
C20 C21 C34 C29 -169.8(6) . . . . ?
C28 C21 C34 C29 73.6(7) 2_676 . . . ?
O8 P3 C39 C40 -11.2(9) . . . . ?
O7 P3 C39 C40 125.0(7) . . . . ?
O9 P3 C39 C40 -116.5(7) . . . . ?
P3 C39 C40 C41 -58.1(9) . . . . ?
P3 C39 C40 C53 64.9(9) . . . . ?
P3 C39 C40 C47 -176.1(5) . . . 2_577 ?
C39 C40 C41 C42 -15.8(12) . . . . ?
C53 C40 C41 C42 -142.4(8) . . . . ?
C47 C40 C41 C42 98.8(9) 2_577 . . . ?
C39 C40 C41 C46 169.2(7) . . . . ?
C53 C40 C41 C46 42.7(9) . . . . ?
C47 C40 C41 C46 -76.1(9) 2_577 . . . ?
C46 C41 C42 C43 -1.8(13) . . . . ?
C40 C41 C42 C43 -176.7(8) . . . . ?
C41 C42 C43 C44 1.2(15) . . . . ?
C42 C43 C44 C45 -2.5(16) . . . . ?
C43 C44 C45 C46 4.3(15) . . . . ?
C44 C45 C46 C41 -5.0(13) . . . . ?
C44 C45 C46 C47 173.5(9) . . . . ?
C42 C41 C46 C45 3.7(12) . . . . ?
C40 C41 C46 C45 178.9(8) . . . . ?
C42 C41 C46 C47 -174.8(7) . . . . ?
C40 C41 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C48 138.0(8) . . . . ?
C41 C46 C47 C48 -43.5(10) . . . . ?
C45 C46 C47 C40 -97.7(9) . . . 2_577 ?
C41 C46 C47 C40 80.7(9) . . . 2_577 ?
C46 C47 C48 C53 42.1(10) . . . . ?
C40 C47 C48 C53 -82.5(8) 2_577 . . . ?
C46 C47 C48 C49 -139.3(8) . . . . ?
C40 C47 C48 C49 96.2(9) 2_577 . . . ?
C53 C48 C49 C50 1.7(13) . . . . ?
C47 C48 C49 C50 -176.9(8) . . . . ?
C48 C49 C50 C51 -0.4(13) . . . . ?
C49 C50 C51 C52 0.4(14) . . . . ?
C50 C51 C52 C53 -1.5(14) . . . . ?
C49 C48 C53 C52 -2.8(12) . . . . ?
C47 C48 C53 C52 175.8(7) . . . . ?
C49 C48 C53 C40 -176.7(7) . . . . ?
C47 C48 C53 C40 1.9(10) . . . . ?
C51 C52 C53 C48 2.7(12) . . . . ?
C51 C52 C53 C40 176.3(8) . . . . ?
C41 C40 C53 C48 -44.1(9) . . . . ?
C39 C40 C53 C48 -170.1(7) . . . . ?
C47 C40 C53 C48 74.5(8) 2_577 . . . ?
C41 C40 C53 C52 142.3(7) . . . . ?
C39 C40 C53 C52 16.3(11) . . . . ?
C47 C40 C53 C52 -99.1(8) 2_577 . . . ?
O19 P4 C58 C59 118.9(15) . . . . ?
O20 P4 C58 C59 -7.1(18) . . . . ?
O21 P4 C58 C59 -119.7(15) . . . . ?
P4 C58 C59 C60 -56(2) . . . . ?
P4 C58 C59 C72 64.5(18) . . . . ?
P4 C58 C59 C66 -176.7(12) . . . 2_667 ?
C72 C59 C60 C65 41.2(16) . . . . ?
C58 C59 C60 C65 164.6(14) . . . . ?
C66 C59 C60 C65 -76.9(16) 2_667 . . . ?
C72 C59 C60 C61 -135.8(14) . . . . ?
C58 C59 C60 C61 -12(2) . . . . ?
C66 C59 C60 C61 106.1(15) 2_667 . . . ?
C65 C60 C61 C62 6(3) . . . . ?
C59 C60 C61 C62 -177.4(16) . . . . ?
C60 C61 C62 C63 -2(3) . . . . ?
C61 C62 C63 C64 -4(3) . . . . ?
C62 C63 C64 C65 7(2) . . . . ?
C61 C60 C65 C64 -2(2) . . . . ?
C59 C60 C65 C64 -179.3(13) . . . . ?
C61 C60 C65 C66 179.2(14) . . . . ?
C59 C60 C65 C66 2(2) . . . . ?
C63 C64 C65 C60 -4(2) . . . . ?
C63 C64 C65 C66 174.5(14) . . . . ?
C60 C65 C66 C67 -46.0(17) . . . . ?
C64 C65 C66 C67 135.7(15) . . . . ?
C60 C65 C66 C59 80.1(16) . . . 2_667 ?
C64 C65 C66 C59 -98.1(16) . . . 2_667 ?
C65 C66 C67 C72 45.2(18) . . . . ?
C59 C66 C67 C72 -80.0(18) 2_667 . . . ?
C65 C66 C67 C68 -130.3(14) . . . . ?
C59 C66 C67 C68 104.5(14) 2_667 . . . ?
C72 C67 C68 C69 0(3) . . . . ?
C66 C67 C68 C69 175.1(15) . . . . ?
C67 C68 C69 C70 10(3) . . . . ?
C68 C69 C70 C71 -12(3) . . . . ?
C69 C70 C71 C72 5(2) . . . . ?
C68 C67 C72 C71 -6(2) . . . . ?
C66 C67 C72 C71 178.8(13) . . . . ?
C68 C67 C72 C59 174.2(14) . . . . ?
C66 C67 C72 C59 -1(2) . . . . ?
C70 C71 C72 C67 4(2) . . . . ?
C70 C71 C72 C59 -177.1(15) . . . . ?
C60 C59 C72 C67 -43.2(16) . . . . ?
C58 C59 C72 C67 -170.5(13) . . . . ?
C66 C59 C72 C67 73.7(16) 2_667 . . . ?
C60 C59 C72 C71 137.5(14) . . . . ?
C58 C59 C72 C71 10(2) . . . . ?
C66 C59 C72 C71 -105.6(16) 2_667 . . . ?
C17 C16 O2 P1 -92.3(11) . . . . ?
O1 P1 O2 C16 9.2(8) . . . . ?
O3 P1 O2 C16 132.5(7) . . . . ?
C1 P1 O2 C16 -116.8(8) . . . . ?
C19 C18 O3 P1 130.2(11) . . . . ?
O1 P1 O3 C18 64.4(7) . . . . ?
O2 P1 O3 C18 -59.5(7) . . . . ?
C1 P1 O3 C18 -175.4(7) . . . . ?
O6 P2 O4 Dy1 -92.5(19) . . . . ?
O5 P2 O4 Dy1 30(2) . . . . ?
C20 P2 O4 Dy1 142.8(18) . . . . ?
C36 C35 O5 P2 164.2(10) . . . . ?
O4 P2 O5 C35 -67.0(10) . . . . ?
O6 P2 O5 C35 59.2(10) . . . . ?
C20 P2 O5 C35 173.1(9) . . . . ?
C38 C37 O6 P2 -153.2(10) . . . . ?
O4 P2 O6 C37 2.4(9) . . . . ?
O5 P2 O6 C37 -123.0(8) . . . . ?
C20 P2 O6 C37 129.1(8) . . . . ?
O8 P3 O7 Dy1 150.6(9) . . . . ?
O9 P3 O7 Dy1 -94.2(9) . . . . ?
C39 P3 O7 Dy1 18.0(11) . . . . ?
C55 C54 O8 P3 143.8(15) . . . . ?
O7 P3 O8 C54 -28.3(19) . . . . ?
O9 P3 O8 C54 -149.3(17) . . . . ?
C39 P3 O8 C54 105.1(17) . . . . ?
C57 C56 O9 P3 -152.9(14) . . . . ?
O8 P3 O9 C56 76.1(11) . . . . ?
O7 P3 O9 C56 -50.2(12) . . . . ?
C39 P3 O9 C56 -170.1(11) . . . . ?
O12 N1 O10 Dy1 -178.0(9) . . . . ?
O11 N1 O10 Dy1 -0.6(8) . . . . ?
O12 N1 O11 Dy1 178.0(9) . . . . ?
O10 N1 O11 Dy1 0.6(8) . . . . ?
O15 N2 O13 Dy1 -169.7(12) . . . . ?
O14 N2 O13 Dy1 4.5(12) . . . . ?
O15 N2 O14 Dy1 170.0(12) . . . . ?
O13 N2 O14 Dy1 -4.3(11) . . . . ?
O18 N3 O16 Dy1 178.0(8) . . . . ?
O17 N3 O16 Dy1 -1.1(8) . . . . ?
O18 N3 O17 Dy1 -178.0(8) . . . . ?
O16 N3 O17 Dy1 1.2(8) . . . . ?
C74 C73 O20 P4 -87.5(18) . . . . ?
O19 P4 O20 C73 92.6(16) . . . . ?
O21 P4 O20 C73 -31.5(15) . . . . ?
C58 P4 O20 C73 -140.8(14) . . . . ?
C76 C75 O21 P4 109.0(18) . . . . ?
O19 P4 O21 C75 -14.4(16) . . . . ?
O20 P4 O21 C75 111.2(14) . . . . ?
C58 P4 O21 C75 -138.0(13) . . . . ?
