#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:00:20 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568334.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_1568334
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(depma)(depma2)].(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                90.473(3)
_cell_angle_beta                 95.995(3)
_cell_angle_gamma                92.718(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1321(10)
_cell_length_b                   13.3341(10)
_cell_length_c                   23.3083(17)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.0235
_cell_measurement_theta_min      2.2235
_cell_volume                     3745.4(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34296
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       rod
_exptl_crystal_F_000             1710
_exptl_crystal_preparation       Luminescent,mechanical
_exptl_crystal_recrystallization_method 'solid state reaction'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.767
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         16351
_refine_ls_number_restraints     996
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0581
_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)+(0.0805P)²+8.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12311
_reflns_number_total             16351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06732c8.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1568332--1568335.cif.'
_cod_database_code               1568334
_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   0.595
_shelx_estimated_absorpt_t_max   0.893
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 0.18908(2) 0.32022(2) 0.25078(2) 0.04261(10) Uani 1 1 d . . . . .
P1 P 0.25666(12) 0.13793(10) 0.13750(6) 0.0411(3) Uani 1 1 d . U . . .
P2 P 0.39728(12) 0.48816(11) 0.18333(6) 0.0438(3) Uani 1 1 d . U . . .
P3 P 0.06754(16) 0.54179(14) 0.31146(6) 0.0577(4) Uani 1 1 d . U . . .
P4 P 0.6589(2) 0.07022(19) 0.33291(9) 0.0793(6) Uani 1 1 d . U . . .
C1 C 0.1672(4) 0.1565(3) 0.07184(19) 0.0312(9) Uani 1 1 d . U . . .
H1A H 0.117641 0.210761 0.079563 0.037 Uiso 1 1 calc R U . . .
H1B H 0.214746 0.181826 0.042559 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0933(4) 0.0676(3) 0.04393(18) 0.0291(8) Uani 1 1 d . U . . .
C3 C 0.1602(4) -0.0164(3) 0.0237(2) 0.0326(8) Uani 1 1 d . U . . .
C4 C 0.2732(4) -0.0080(4) 0.0206(3) 0.0442(10) Uani 1 1 d . U . . .
H4 H 0.312802 0.053901 0.030736 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3299(5) -0.0894(4) 0.0029(3) 0.0613(13) Uani 1 1 d . U . . .
H5 H 0.408042 -0.083571 0.001822 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2717(5) -0.1788(5) -0.0131(4) 0.0664(14) Uani 1 1 d . U . . .
H6 H 0.309827 -0.234477 -0.025346 0.080 Uiso 1 1 calc R U . . .
C7 C 0.1582(5) -0.1873(4) -0.0114(3) 0.0538(12) Uani 1 1 d . U . . .
H7 H 0.118503 -0.248405 -0.023140 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1021(4) -0.1081(3) 0.0072(2) 0.0350(9) Uani 1 1 d . U . . .
C9 C -0.0211(4) -0.1154(3) 0.01133(19) 0.0298(8) Uani 1 1 d . U . . .
H9 H -0.044042 -0.188331 0.012456 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0418(4) -0.0692(4) 0.0679(2) 0.0350(9) Uani 1 1 d . U . . .
C11 C -0.1134(5) -0.1157(4) 0.1030(2) 0.0516(12) Uani 1 1 d . U . . .
H11 H -0.148399 -0.179179 0.092101 0.062 Uiso 1 1 calc R U . . .
C12 C -0.1340(6) -0.0698(5) 0.1539(3) 0.0687(14) Uani 1 1 d . U . . .
H12 H -0.183133 -0.101963 0.177937 0.082 Uiso 1 1 calc R U . . .
C13 C -0.0833(6) 0.0226(5) 0.1701(3) 0.0690(14) Uani 1 1 d . U . . .
H13 H -0.098158 0.054446 0.204885 0.083 Uiso 1 1 calc R U . . .
C14 C -0.0099(5) 0.0690(5) 0.1347(2) 0.0535(12) Uani 1 1 d . U . . .
H14 H 0.024441 0.132839 0.145510 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0130(4) 0.0232(4) 0.0845(2) 0.0362(9) Uani 1 1 d . U . . .
C16 C 0.2247(7) -0.0177(6) 0.2048(3) 0.095(2) Uani 1 1 d D U . . .
H16A H 0.159769 0.017204 0.215958 0.114 Uiso 1 1 calc R U . . .
H16B H 0.200670 -0.088922 0.197109 0.114 Uiso 1 1 calc R U . . .
C17 C 0.3064(10) -0.0137(10) 0.2520(4) 0.147(4) Uani 1 1 d D U . . .
H17A H 0.361139 -0.063727 0.246600 0.220 Uiso 1 1 calc R U . . .
H17B H 0.271941 -0.027882 0.287414 0.220 Uiso 1 1 calc R U . . .
H17C H 0.343321 0.053443 0.254918 0.220 Uiso 1 1 calc R U . . .
C18 C 0.4736(5) 0.1466(5) 0.1598(3) 0.0670(15) Uani 1 1 d D U . . .
H18A H 0.518555 0.210126 0.167413 0.080 Uiso 1 1 calc R U . . .
H18B H 0.450025 0.122499 0.196929 0.080 Uiso 1 1 calc R U . . .
C19 C 0.5388(8) 0.0739(9) 0.1364(4) 0.122(3) Uani 1 1 d D U . . .
H19A H 0.491201 0.015153 0.122915 0.183 Uiso 1 1 calc R U . . .
H19B H 0.596248 0.053546 0.166099 0.183 Uiso 1 1 calc R U . . .
H19C H 0.573844 0.102879 0.103865 0.183 Uiso 1 1 calc R U . . .
C20 C 0.4720(4) 0.4350(4) 0.1288(2) 0.0357(10) Uani 1 1 d . U . . .
H20A H 0.550305 0.432771 0.145397 0.043 Uiso 1 1 calc R U . . .
H20B H 0.443508 0.364454 0.122866 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4730(4) 0.4815(3) 0.06832(19) 0.0295(9) Uani 1 1 d . U . . .
C22 C 0.5214(4) 0.5898(3) 0.0694(2) 0.0326(9) Uani 1 1 d . U . . .
C23 C 0.5781(5) 0.6366(4) 0.1175(2) 0.0438(12) Uani 1 1 d . U . . .
H23 H 0.589800 0.600850 0.152507 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6184(5) 0.7361(4) 0.1151(3) 0.0507(13) Uani 1 1 d . U . . .
H24 H 0.654335 0.768652 0.148880 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6062(5) 0.7873(4) 0.0639(3) 0.0474(12) Uani 1 1 d . U . . .
H25 H 0.635199 0.854504 0.062040 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5517(4) 0.7405(4) 0.0155(2) 0.0393(10) Uani 1 1 d . U . . .
H26 H 0.542657 0.775832 -0.019795 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5097(4) 0.6420(3) 0.0177(2) 0.0320(9) Uani 1 1 d . U . . .
C28 C 0.4485(4) 0.5895(3) -0.0344(2) 0.0305(9) Uani 1 1 d . U . . .
H28 H 0.422008 0.642711 -0.061758 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3465(4) 0.5337(3) -0.0161(2) 0.0312(9) Uani 1 1 d . U . . .
C30 C 0.2441(4) 0.5369(4) -0.0482(2) 0.0397(11) Uani 1 1 d . U . . .
H30 H 0.236912 0.574186 -0.082866 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1521(4) 0.4859(4) -0.0301(2) 0.0435(11) Uani 1 1 d . U . . .
H31 H 0.082057 0.488491 -0.052373 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1617(4) 0.4311(4) 0.0203(2) 0.0381(10) Uani 1 1 d . U . . .
H32 H 0.098672 0.395851 0.032607 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2648(4) 0.4283(3) 0.0527(2) 0.0338(9) Uani 1 1 d . U . . .
H33 H 0.271771 0.390616 0.087174 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3573(4) 0.4799(3) 0.0352(2) 0.0292(9) Uani 1 1 d . U . . .
C35 C 0.4864(6) 0.5685(7) 0.2820(3) 0.085(2) Uani 1 1 d D U . . .
H35A H 0.429214 0.533658 0.302988 0.101 Uiso 1 1 calc R U . . .
H35B H 0.462613 0.637263 0.273356 0.101 Uiso 1 1 calc R U . . .
C36 C 0.5892(8) 0.5736(10) 0.3169(4) 0.135(4) Uani 1 1 d D U . . .
H36A H 0.640029 0.528203 0.301138 0.202 Uiso 1 1 calc R U . . .
H36B H 0.577573 0.553517 0.356289 0.202 Uiso 1 1 calc R U . . .
H36C H 0.621289 0.642470 0.317559 0.202 Uiso 1 1 calc R U . . .
C37 C 0.2342(5) 0.6132(6) 0.1622(4) 0.079(2) Uani 1 1 d D U . . .
H37A H 0.184766 0.552055 0.155435 0.095 Uiso 1 1 calc R U . . .
H37B H 0.224668 0.640030 0.201005 0.095 Uiso 1 1 calc R U . . .
C38 C 0.2016(10) 0.6847(9) 0.1210(6) 0.147(5) Uani 1 1 d D U . . .
H38A H 0.209292 0.751766 0.138870 0.221 Uiso 1 1 calc R U . . .
H38B H 0.123977 0.670168 0.105830 0.221 Uiso 1 1 calc R U . . .
H38C H 0.248642 0.682233 0.089316 0.221 Uiso 1 1 calc R U . . .
C39 C 0.0291(7) 0.4908(5) 0.3782(2) 0.0644(16) Uani 1 1 d . U . . .
H39A H -0.051012 0.470992 0.372659 0.077 Uiso 1 1 calc R U . . .
H39B H 0.069604 0.428752 0.385853 0.077 Uiso 1 1 calc R U . . .
C40 C 0.0497(7) 0.5570(5) 0.4313(2) 0.0656(15) Uani 1 1 d . U . . .
C41 C 0.1502(8) 0.5554(5) 0.4660(3) 0.0697(16) Uani 1 1 d . U . . .
C42 C 0.2389(8) 0.4941(6) 0.4524(3) 0.084(2) Uani 1 1 d . U . . .
H42 H 0.229915 0.454762 0.417897 0.101 Uiso 1 1 calc R U . . .
C43 C 0.3346(10) 0.4913(7) 0.4876(4) 0.100(2) Uani 1 1 d . U . . .
H43 H 0.390839 0.448750 0.478087 0.120 Uiso 1 1 calc R U . . .
C44 C 0.3523(10) 0.5517(7) 0.5393(4) 0.100(2) Uani 1 1 d . U . . .
H44 H 0.420234 0.549921 0.563487 0.120 Uiso 1 1 calc R U . . .
C45 C 0.2732(9) 0.6103(7) 0.5530(3) 0.091(2) Uani 1 1 d . U . . .
H45 H 0.285678 0.650287 0.587168 0.110 Uiso 1 1 calc R U . . .
C46 C 0.1702(8) 0.6147(5) 0.5180(3) 0.0772(17) Uani 1 1 d . U . . .
C47 C 0.0878(8) 0.6754(5) 0.5324(3) 0.0784(18) Uani 1 1 d . U . . .
H47 H 0.100471 0.715236 0.566623 0.094 Uiso 1 1 calc R U . . .
C48 C -0.0109(8) 0.6800(5) 0.4992(3) 0.0750(17) Uani 1 1 d . U . . .
C49 C -0.0955(9) 0.7458(6) 0.5133(4) 0.088(2) Uani 1 1 d . U . . .
H49 H -0.082496 0.786808 0.547082 0.106 Uiso 1 1 calc R U . . .
C50 C -0.1894(9) 0.7501(8) 0.4808(4) 0.102(2) Uani 1 1 d . U . . .
H50 H -0.243513 0.794011 0.491492 0.122 Uiso 1 1 calc R U . . .
C51 C -0.2123(9) 0.6909(7) 0.4301(4) 0.098(2) Uani 1 1 d . U . . .
H51 H -0.281323 0.694738 0.407079 0.117 Uiso 1 1 calc R U . . .
C52 C -0.1353(8) 0.6284(6) 0.4142(3) 0.0812(19) Uani 1 1 d . U . . .
H52 H -0.151534 0.588887 0.380017 0.097 Uiso 1 1 calc R U . . .
C53 C -0.0325(7) 0.6206(5) 0.4470(3) 0.0697(16) Uani 1 1 d . U . . .
C54 C 0.1299(9) 0.7325(5) 0.3461(3) 0.098(2) Uani 1 1 d D U . . .
H54A H 0.185071 0.751606 0.379184 0.118 Uiso 1 1 calc R U . . .
H54B H 0.055707 0.727598 0.360255 0.118 Uiso 1 1 calc R U . . .
C55 C 0.1316(10) 0.8083(7) 0.3032(4) 0.125(4) Uani 1 1 d D U . . .
H55A H 0.204537 0.812482 0.288613 0.187 Uiso 1 1 calc R U . . .
H55B H 0.116919 0.873222 0.320145 0.187 Uiso 1 1 calc R U . . .
H55C H 0.074329 0.791289 0.271273 0.187 Uiso 1 1 calc R U . . .
C56 C -0.0572(9) 0.5912(11) 0.2202(3) 0.133(3) Uani 1 1 d D U . . .
H56A H -0.005250 0.645924 0.209698 0.159 Uiso 1 1 calc R U . . .
H56B H -0.036695 0.528696 0.201612 0.159 Uiso 1 1 calc R U . . .
C57 C -0.1626(10) 0.6125(13) 0.1978(5) 0.170(5) Uani 1 1 d D U . . .
H57A H -0.214852 0.558174 0.206892 0.255 Uiso 1 1 calc R U . . .
H57B H -0.164951 0.618921 0.155796 0.255 Uiso 1 1 calc R U . . .
H57C H -0.183069 0.675720 0.214584 0.255 Uiso 1 1 calc R U . . .
C58 C 0.5667(5) 0.0994(5) 0.3849(3) 0.0568(14) Uani 1 1 d . U . . .
H58A H 0.589243 0.168366 0.399048 0.068 Uiso 1 1 calc R U . . .
H58B H 0.492530 0.103491 0.363182 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5491(5) 0.0371(4) 0.4390(3) 0.0467(12) Uani 1 1 d . U . . .
C60 C 0.6540(5) 0.0344(4) 0.4820(3) 0.0475(12) Uani 1 1 d . U . . .
C61 C 0.7500(5) 0.0936(4) 0.4791(3) 0.0612(16) Uani 1 1 d . U . . .
H61 H 0.752774 0.141520 0.449285 0.073 Uiso 1 1 calc R U . . .
C62 C 0.8416(6) 0.0846(5) 0.5186(4) 0.0740(19) Uani 1 1 d . U . . .
H62 H 0.907429 0.124479 0.514967 0.089 Uiso 1 1 calc R U . . .
C63 C 0.8382(6) 0.0173(5) 0.5637(4) 0.0705(18) Uani 1 1 d . U . . .
H63 H 0.901590 0.009890 0.590672 0.085 Uiso 1 1 calc R U . . .
C64 C 0.7406(5) -0.0387(4) 0.5687(3) 0.0581(15) Uani 1 1 d . U . . .
H64 H 0.735997 -0.082681 0.600284 0.070 Uiso 1 1 calc R U . . .
C65 C 0.6503(5) -0.0312(4) 0.5282(3) 0.0461(12) Uani 1 1 d . U . . .
C66 C 0.5456(5) -0.0955(4) 0.5308(2) 0.0444(12) Uani 1 1 d . U . . .
H66 H 0.565438 -0.154173 0.555542 0.053 Uiso 1 1 calc R U . . .
C67 C 0.5062(5) -0.1361(4) 0.4718(3) 0.0448(11) Uani 1 1 d . U . . .
C68 C 0.4673(6) -0.2354(5) 0.4632(3) 0.0599(15) Uani 1 1 d . U . . .
H68 H 0.466163 -0.279098 0.495077 0.072 Uiso 1 1 calc R U . . .
C69 C 0.4304(7) -0.2706(5) 0.4084(4) 0.0761(19) Uani 1 1 d . U . . .
H69 H 0.403175 -0.338273 0.402493 0.091 Uiso 1 1 calc R U . . .
C70 C 0.4334(7) -0.2069(6) 0.3620(4) 0.0787(19) Uani 1 1 d . U . . .
H70 H 0.408963 -0.230868 0.324148 0.094 Uiso 1 1 calc R U . . .
C71 C 0.4722(6) -0.1076(5) 0.3709(3) 0.0659(16) Uani 1 1 d . U . . .
H71 H 0.473199 -0.064021 0.338918 0.079 Uiso 1 1 calc R U . . .
C72 C 0.5092(5) -0.0715(4) 0.4253(3) 0.0478(12) Uani 1 1 d . U . . .
C73 C 0.7688(10) 0.2142(7) 0.2816(4) 0.114(3) Uani 1 1 d D U . . .
H73A H 0.850733 0.222364 0.287741 0.137 Uiso 1 1 calc R U . . .
H73B H 0.749204 0.166857 0.248755 0.137 Uiso 1 1 calc R U . . .
C74 C 0.7252(12) 0.3078(7) 0.2673(6) 0.142(4) Uani 1 1 d D U . . .
H74A H 0.646263 0.305921 0.273123 0.213 Uiso 1 1 calc R U . . .
H74B H 0.733730 0.322219 0.226788 0.213 Uiso 1 1 calc R U . . .
H74C H 0.765087 0.360330 0.291994 0.213 Uiso 1 1 calc R U . . .
C75 C 0.8236(12) -0.0702(11) 0.3618(6) 0.179(4) Uani 1 1 d D U . . .
H75A H 0.893958 -0.031318 0.373841 0.215 Uiso 1 1 calc R U . . .
H75B H 0.812953 -0.120261 0.392124 0.215 Uiso 1 1 calc R U . . .
C76 C 0.8365(17) -0.1212(13) 0.3119(7) 0.227(7) Uani 1 1 d D U . . .
H76A H 0.763380 -0.138368 0.291175 0.341 Uiso 1 1 calc R U . . .
H76B H 0.875016 -0.182897 0.321173 0.341 Uiso 1 1 calc R U . . .
H76C H 0.880113 -0.078918 0.287527 0.341 Uiso 1 1 calc R U . . .
N1 N 0.3787(5) 0.3185(4) 0.3346(2) 0.0687(10) Uani 1 1 d . U . . .
N2 N 0.0774(5) 0.1866(5) 0.3241(2) 0.0671(15) Uani 1 1 d . U . . .
N3 N -0.0033(4) 0.3337(4) 0.1680(2) 0.0507(11) Uani 1 1 d . U . . .
O1 O 0.2285(4) 0.2019(3) 0.18514(15) 0.0530(9) Uani 1 1 d . U . . .
O2 O 0.2553(4) 0.0249(3) 0.15218(18) 0.0634(11) Uani 1 1 d D U . . .
O3 O 0.3763(3) 0.1645(3) 0.11988(16) 0.0475(8) Uani 1 1 d D U . . .
O4 O 0.3142(3) 0.4160(3) 0.20450(15) 0.0462(9) Uani 1 1 d . U . . .
O5 O 0.4964(4) 0.5164(4) 0.23011(17) 0.0698(13) Uani 1 1 d D U . . .
O6 O 0.3467(4) 0.5861(3) 0.16125(19) 0.0596(11) Uani 1 1 d D U . . .
O7 O 0.1198(3) 0.4704(3) 0.27617(15) 0.0513(9) Uani 1 1 d . U . . .
O8 O 0.1545(5) 0.6374(4) 0.3237(2) 0.0852(15) Uani 1 1 d D U . . .
O9 O -0.0417(5) 0.5792(5) 0.2812(2) 0.0980(17) Uani 1 1 d D U . . .
O11 O 0.3584(4) 0.2498(3) 0.2975(2) 0.0742(11) Uani 1 1 d . U . . .
O10 O 0.3117(4) 0.3868(3) 0.33201(19) 0.0654(10) Uani 1 1 d . U . . .
O12 O 0.4597(5) 0.3192(4) 0.3704(2) 0.0921(16) Uani 1 1 d . U . . .
O14 O 0.1281(5) 0.1545(4) 0.2850(2) 0.0792(14) Uani 1 1 d . U . . .
O13 O 0.0901(5) 0.2799(4) 0.33354(19) 0.0796(15) Uani 1 1 d . U . . .
O15 O 0.0188(5) 0.1330(4) 0.3512(2) 0.0830(16) Uani 1 1 d . U . . .
O16 O 0.0891(4) 0.3741(4) 0.15839(16) 0.0580(11) Uani 1 1 d . U . . .
O17 O -0.0065(3) 0.2874(3) 0.21479(17) 0.0550(10) Uani 1 1 d . U . . .
O18 O -0.0852(4) 0.3397(4) 0.1340(2) 0.0780(15) Uani 1 1 d . U . . .
O19 O 0.6066(6) 0.0354(5) 0.2789(3) 0.1000(19) Uani 1 1 d . U . . .
O20 O 0.7293(7) 0.1731(6) 0.3314(3) 0.124(2) Uani 1 1 d D U . . .
O21 O 0.7381(7) -0.0049(7) 0.3608(3) 0.135(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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 81.87(14) . . ?
O1 Dy1 O7 153.12(14) . . ?
O4 Dy1 O7 85.97(14) . . ?
O1 Dy1 O10 126.78(16) . . ?
O4 Dy1 O10 79.08(15) . . ?
O7 Dy1 O10 73.52(15) . . ?
O1 Dy1 O13 122.96(15) . . ?
O4 Dy1 O13 152.45(15) . . ?
O7 Dy1 O13 75.70(16) . . ?
O10 Dy1 O13 76.12(18) . . ?
O1 Dy1 O17 86.77(15) . . ?
O4 Dy1 O17 124.76(13) . . ?
O7 Dy1 O17 80.62(15) . . ?
O10 Dy1 O17 143.52(17) . . ?
O13 Dy1 O17 72.82(16) . . ?
O1 Dy1 O11 77.16(15) . . ?
O4 Dy1 O11 82.59(17) . . ?
O7 Dy1 O11 124.94(14) . . ?
O10 Dy1 O11 51.45(15) . . ?
O13 Dy1 O11 91.1(2) . . ?
O17 Dy1 O11 146.16(16) . . ?
O1 Dy1 O14 72.13(17) . . ?
O4 Dy1 O14 148.79(18) . . ?
O7 Dy1 O14 124.74(17) . . ?
O10 Dy1 O14 102.74(17) . . ?
O13 Dy1 O14 51.02(19) . . ?
O17 Dy1 O14 71.58(17) . . ?
O11 Dy1 O14 75.17(18) . . ?
O1 Dy1 O16 76.12(15) . . ?
O4 Dy1 O16 73.17(13) . . ?
O7 Dy1 O16 77.44(14) . . ?
O10 Dy1 O16 140.85(15) . . ?
O13 Dy1 O16 121.12(17) . . ?
O17 Dy1 O16 51.64(13) . . ?
O11 Dy1 O16 146.00(17) . . ?
O14 Dy1 O16 115.35(16) . . ?
O1 P1 O2 113.2(2) . . ?
O1 P1 O3 112.5(2) . . ?
O2 P1 O3 105.5(3) . . ?
O1 P1 C1 111.9(2) . . ?
O2 P1 C1 109.6(2) . . ?
O3 P1 C1 103.6(2) . . ?
O4 P2 O6 112.9(2) . . ?
O4 P2 O5 112.9(2) . . ?
O6 P2 O5 108.0(3) . . ?
O4 P2 C20 112.9(2) . . ?
O6 P2 C20 109.6(2) . . ?
O5 P2 C20 99.6(2) . . ?
O7 P3 O9 113.0(3) . . ?
O7 P3 O8 106.9(3) . . ?
O9 P3 O8 108.3(4) . . ?
O7 P3 C39 113.8(3) . . ?
O9 P3 C39 104.2(3) . . ?
O8 P3 C39 110.6(3) . . ?
O19 P4 O21 112.1(4) . . ?
O19 P4 O20 115.1(4) . . ?
O21 P4 O20 105.9(5) . . ?
O19 P4 C58 115.0(4) . . ?
O21 P4 C58 106.8(4) . . ?
O20 P4 C58 100.9(4) . . ?
C2 C1 P1 119.9(3) . . ?
C2 C1 H1A 107.3 . . ?
P1 C1 H1A 107.3 . . ?
C2 C1 H1B 107.3 . . ?
P1 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
C3 C2 C15 108.3(4) . . ?
C3 C2 C1 112.7(4) . . ?
C15 C2 C1 112.5(4) . . ?
C3 C2 C9 109.7(4) . 2 ?
C15 C2 C9 108.5(4) . 2 ?
C1 C2 C9 105.0(3) . 2 ?
C4 C3 C8 119.0(5) . . ?
C4 C3 C2 123.8(4) . . ?
C8 C3 C2 117.2(4) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.1(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 120.0(5) . . ?
C7 C8 C9 122.1(4) . . ?
C3 C8 C9 117.9(4) . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 C2 113.2(4) . 2 ?
C8 C9 C2 113.2(4) . 2 ?
C10 C9 H9 107.4 . . ?
C8 C9 H9 107.4 . . ?
C2 C9 H9 107.4 2 . ?
C11 C10 C15 120.4(5) . . ?
C11 C10 C9 121.3(4) . . ?
C15 C10 C9 118.4(4) . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 119.0(5) . . ?
C14 C15 C2 124.2(4) . . ?
C10 C15 C2 116.8(4) . . ?
C17 C16 O2 116.6(7) . . ?
C17 C16 H16A 108.1 . . ?
O2 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
O2 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
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 110.2(6) . . ?
C19 C18 H18A 109.6 . . ?
O3 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
O3 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
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 122.0(4) . . ?
C21 C20 H20A 106.8 . . ?
P2 C20 H20A 106.8 . . ?
C21 C20 H20B 106.8 . . ?
P2 C20 H20B 106.8 . . ?
H20A C20 H20B 106.7 . . ?
C34 C21 C22 107.9(4) . . ?
C34 C21 C20 112.3(4) . . ?
C22 C21 C20 113.7(4) . . ?
C34 C21 C28 109.1(4) . 2_665 ?
C22 C21 C28 108.9(3) . 2_665 ?
C20 C21 C28 104.9(4) . 2_665 ?
C23 C22 C27 118.9(4) . . ?
C23 C22 C21 124.1(4) . . ?
C27 C22 C21 116.9(4) . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.1(5) . . ?
C26 C27 C28 121.7(4) . . ?
C22 C27 C28 118.2(4) . . ?
C27 C28 C29 108.6(4) . . ?
C27 C28 C21 113.0(4) . 2_665 ?
C29 C28 C21 113.4(4) . 2_665 ?
C27 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C21 C28 H28 107.2 2_665 . ?
C30 C29 C34 120.1(4) . . ?
C30 C29 C28 121.5(4) . . ?
C34 C29 C28 118.3(4) . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C29 119.1(4) . . ?
C33 C34 C21 124.3(4) . . ?
C29 C34 C21 116.6(4) . . ?
O5 C35 C36 110.1(6) . . ?
O5 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
O5 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
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 113.5(7) . . ?
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 117.5(4) . . ?
C40 C39 H39A 107.9 . . ?
P3 C39 H39A 107.9 . . ?
C40 C39 H39B 107.9 . . ?
P3 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
C41 C40 C53 119.1(6) . . ?
C41 C40 C39 120.0(7) . . ?
C53 C40 C39 120.8(7) . . ?
C40 C41 C46 121.2(8) . . ?
C40 C41 C42 122.5(7) . . ?
C46 C41 C42 116.4(8) . . ?
C43 C42 C41 121.5(9) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.8(11) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.6(10) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 121.9(9) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 121.9(8) . . ?
C47 C46 C41 118.3(8) . . ?
C45 C46 C41 119.8(9) . . ?
C48 C47 C46 122.2(7) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C53 120.2(8) . . ?
C47 C48 C49 122.1(7) . . ?
C53 C48 C49 117.7(8) . . ?
C50 C49 C48 121.5(8) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 121.3(11) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 119.8(11) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 121.8(8) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C40 123.1(7) . . ?
C52 C53 C48 117.9(8) . . ?
C40 C53 C48 119.0(8) . . ?
O8 C54 C55 111.3(7) . . ?
O8 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
O8 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
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 115.6(8) . . ?
C57 C56 H56A 108.4 . . ?
O9 C56 H56A 108.4 . . ?
C57 C56 H56B 108.4 . . ?
O9 C56 H56B 108.4 . . ?
H56A C56 H56B 107.4 . . ?
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 125.0(4) . . ?
C59 C58 H58A 106.1 . . ?
P4 C58 H58A 106.1 . . ?
C59 C58 H58B 106.1 . . ?
P4 C58 H58B 106.1 . . ?
H58A C58 H58B 106.3 . . ?
C72 C59 C60 107.2(4) . . ?
C72 C59 C58 113.5(5) . . ?
C60 C59 C58 113.2(5) . . ?
C72 C59 C66 109.9(4) . 2_656 ?
C60 C59 C66 108.9(5) . 2_656 ?
C58 C59 C66 104.1(4) . 2_656 ?
C61 C60 C65 117.9(5) . . ?
C61 C60 C59 125.0(5) . . ?
C65 C60 C59 117.1(5) . . ?
C62 C61 C60 121.4(6) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 120.3(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 118.7(6) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 120.6(6) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C60 120.9(5) . . ?
C64 C65 C66 121.6(5) . . ?
C60 C65 C66 117.4(5) . . ?
C67 C66 C65 109.5(5) . . ?
C67 C66 C59 113.4(5) . 2_656 ?
C65 C66 C59 112.5(4) . 2_656 ?
C67 C66 H66 107.0 . . ?
C65 C66 H66 107.0 . . ?
C59 C66 H66 107.0 2_656 . ?
C68 C67 C72 120.4(6) . . ?
C68 C67 C66 121.5(5) . . ?
C72 C67 C66 118.1(5) . . ?
C69 C68 C67 120.2(6) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 119.6(7) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 121.0(7) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C67 118.7(6) . . ?
C71 C72 C59 124.4(5) . . ?
C67 C72 C59 116.9(5) . . ?
C74 C73 O20 112.8(8) . . ?
C74 C73 H73A 109.0 . . ?
O20 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
O20 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
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 . . ?
C76 C75 O21 117.7(11) . . ?
C76 C75 H75A 107.9 . . ?
O21 C75 H75A 107.9 . . ?
C76 C75 H75B 107.9 . . ?
O21 C75 H75B 107.9 . . ?
H75A C75 H75B 107.2 . . ?
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 O10 122.2(5) . . ?
O12 N1 O11 122.1(6) . . ?
O10 N1 O11 115.7(5) . . ?
O15 N2 O14 122.9(7) . . ?
O15 N2 O13 122.0(7) . . ?
O14 N2 O13 115.1(5) . . ?
O18 N3 O17 121.5(6) . . ?
O18 N3 O16 121.6(5) . . ?
O17 N3 O16 116.9(4) . . ?
P1 O1 Dy1 171.8(3) . . ?
C16 O2 P1 125.5(5) . . ?
C18 O3 P1 120.1(4) . . ?
P2 O4 Dy1 170.6(2) . . ?
C35 O5 P2 124.4(5) . . ?
C37 O6 P2 126.9(4) . . ?
P3 O7 Dy1 157.7(2) . . ?
C54 O8 P3 125.8(6) . . ?
C56 O9 P3 121.3(5) . . ?
N1 O11 Dy1 95.5(4) . . ?
N1 O10 Dy1 97.4(3) . . ?
N2 O14 Dy1 96.1(4) . . ?
N2 O13 Dy1 97.1(4) . . ?
N3 O16 Dy1 94.8(3) . . ?
N3 O17 Dy1 96.6(3) . . ?
C73 O20 P4 124.7(7) . . ?
C75 O21 P4 154.7(9) . . ?
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 2.290(4) . ?
Dy1 O4 2.298(3) . ?
Dy1 O7 2.304(4) . ?
Dy1 O10 2.418(4) . ?
Dy1 O13 2.428(4) . ?
Dy1 O17 2.450(4) . ?
Dy1 O11 2.454(5) . ?
Dy1 O14 2.462(5) . ?
Dy1 O16 2.488(4) . ?
P1 O1 1.472(4) . ?
P1 O2 1.548(4) . ?
P1 O3 1.574(4) . ?
P1 C1 1.807(4) . ?
P2 O4 1.485(4) . ?
P2 O6 1.539(4) . ?
P2 O5 1.567(4) . ?
P2 C20 1.796(5) . ?
P3 O7 1.462(4) . ?
P3 O9 1.541(6) . ?
P3 O8 1.620(6) . ?
P3 C39 1.800(5) . ?
P4 O19 1.413(7) . ?
P4 O21 1.524(7) . ?
P4 O20 1.583(7) . ?
P4 C58 1.786(7) . ?
C1 C2 1.548(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(7) . ?
C2 C15 1.530(6) . ?
C2 C9 1.632(6) 2 ?
C3 C4 1.380(7) . ?
C3 C8 1.411(6) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.507(7) . ?
C9 C10 1.501(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.383(7) . ?
C10 C15 1.404(6) . ?
C11 C12 1.382(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(7) . ?
C14 H14 0.9500 . ?
C16 C17 1.400(7) . ?
C16 O2 1.432(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.420(7) . ?
C18 O3 1.456(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.545(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C34 1.529(6) . ?
C21 C22 1.532(6) . ?
C21 C28 1.632(6) 2_665 ?
C22 C23 1.380(7) . ?
C22 C27 1.395(6) . ?
C23 C24 1.395(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.504(7) . ?
C28 C29 1.515(6) . ?
C28 H28 1.0000 . ?
C29 C30 1.386(7) . ?
C29 C34 1.397(6) . ?
C30 C31 1.384(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C35 O5 1.410(6) . ?
C35 C36 1.415(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.401(7) . ?
C37 O6 1.431(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.507(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.392(11) . ?
C40 C53 1.413(11) . ?
C41 C46 1.435(9) . ?
C41 C42 1.441(12) . ?
C42 C43 1.354(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.434(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.328(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.423(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(12) . ?
C47 C48 1.361(12) . ?
C47 H47 0.9500 . ?
C48 C53 1.441(9) . ?
C48 C49 1.443(13) . ?
C49 C50 1.305(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.413(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.358(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(12) . ?
C52 H52 0.9500 . ?
C54 O8 1.424(7) . ?
C54 C55 1.430(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.373(8) . ?
C56 O9 1.427(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.544(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C72 1.525(8) . ?
C59 C60 1.537(8) . ?
C59 C66 1.633(8) 2_656 ?
C60 C61 1.384(8) . ?
C60 C65 1.396(7) . ?
C61 C62 1.377(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.505(7) . ?
C66 C67 1.496(8) . ?
C66 H66 1.0000 . ?
C67 C68 1.389(8) . ?
C67 C72 1.394(7) . ?
C68 C69 1.380(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.374(9) . ?
C71 H71 0.9500 . ?
C73 C74 1.407(8) . ?
C73 O20 1.407(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.371(8) . ?
C75 O21 1.383(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N1 O12 1.221(6) . ?
N1 O10 1.247(7) . ?
N1 O11 1.251(7) . ?
N2 O15 1.212(7) . ?
N2 O14 1.236(8) . ?
N2 O13 1.260(7) . ?
N3 O18 1.210(6) . ?
N3 O17 1.261(6) . ?
N3 O16 1.263(6) . ?
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 -119.0(4) . . . . ?
O2 P1 C1 C2 7.4(5) . . . . ?
O3 P1 C1 C2 119.6(4) . . . . ?
P1 C1 C2 C3 -63.8(5) . . . . ?
P1 C1 C2 C15 59.0(5) . . . . ?
P1 C1 C2 C9 176.8(3) . . . 2 ?
C15 C2 C3 C4 -136.2(5) . . . . ?
C1 C2 C3 C4 -11.1(6) . . . . ?
C9 C2 C3 C4 105.6(5) 2 . . . ?
C15 C2 C3 C8 43.8(5) . . . . ?
C1 C2 C3 C8 169.0(4) . . . . ?
C9 C2 C3 C8 -74.4(5) 2 . . . ?
C8 C3 C4 C5 -1.6(8) . . . . ?
C2 C3 C4 C5 178.4(5) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C4 C5 C6 C7 -0.2(12) . . . . ?
C5 C6 C7 C8 -1.2(12) . . . . ?
C6 C7 C8 C3 1.1(9) . . . . ?
C6 C7 C8 C9 -178.2(6) . . . . ?
C4 C3 C8 C7 0.2(8) . . . . ?
C2 C3 C8 C7 -179.8(5) . . . . ?
C4 C3 C8 C9 179.6(4) . . . . ?
C2 C3 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C10 135.2(5) . . . . ?
C3 C8 C9 C10 -44.1(5) . . . . ?
C7 C8 C9 C2 -98.7(6) . . . 2 ?
C3 C8 C9 C2 82.0(5) . . . 2 ?
C8 C9 C10 C11 -134.8(5) . . . . ?
C2 C9 C10 C11 99.1(6) 2 . . . ?
C8 C9 C10 C15 45.5(6) . . . . ?
C2 C9 C10 C15 -80.6(5) 2 . . . ?
C15 C10 C11 C12 2.0(9) . . . . ?
C9 C10 C11 C12 -177.7(6) . . . . ?
C10 C11 C12 C13 0.0(11) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C12 C13 C14 C15 -0.6(12) . . . . ?
C13 C14 C15 C10 2.6(10) . . . . ?
C13 C14 C15 C2 -179.0(6) . . . . ?
C11 C10 C15 C14 -3.2(8) . . . . ?
C9 C10 C15 C14 176.5(5) . . . . ?
C11 C10 C15 C2 178.2(5) . . . . ?
C9 C10 C15 C2 -2.1(7) . . . . ?
C3 C2 C15 C14 138.9(5) . . . . ?
C1 C2 C15 C14 13.7(7) . . . . ?
C9 C2 C15 C14 -102.1(6) 2 . . . ?
C3 C2 C15 C10 -42.6(6) . . . . ?
C1 C2 C15 C10 -167.8(4) . . . . ?
C9 C2 C15 C10 76.4(5) 2 . . . ?
O4 P2 C20 C21 122.5(4) . . . . ?
O6 P2 C20 C21 -4.3(4) . . . . ?
O5 P2 C20 C21 -117.5(4) . . . . ?
P2 C20 C21 C34 -62.6(5) . . . . ?
P2 C20 C21 C22 60.2(5) . . . . ?
P2 C20 C21 C28 179.1(3) . . . 2_665 ?
C34 C21 C22 C23 136.9(5) . . . . ?
C20 C21 C22 C23 11.7(7) . . . . ?
C28 C21 C22 C23 -104.8(5) 2_665 . . . ?
C34 C21 C22 C27 -45.2(5) . . . . ?
C20 C21 C22 C27 -170.5(4) . . . . ?
C28 C21 C22 C27 73.0(5) 2_665 . . . ?
C27 C22 C23 C24 3.0(8) . . . . ?
C21 C22 C23 C24 -179.1(5) . . . . ?
C22 C23 C24 C25 -2.9(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C22 0.7(8) . . . . ?
C25 C26 C27 C28 179.2(5) . . . . ?
C23 C22 C27 C26 -2.0(7) . . . . ?
C21 C22 C27 C26 -180.0(4) . . . . ?
C23 C22 C27 C28 179.5(5) . . . . ?
C21 C22 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C29 -135.8(4) . . . . ?
C22 C27 C28 C29 42.7(5) . . . . ?
C26 C27 C28 C21 97.6(5) . . . 2_665 ?
C22 C27 C28 C21 -84.0(5) . . . 2_665 ?
C27 C28 C29 C30 135.3(5) . . . . ?
C21 C28 C29 C30 -98.2(5) 2_665 . . . ?
C27 C28 C29 C34 -43.3(5) . . . . ?
C21 C28 C29 C34 83.1(5) 2_665 . . . ?
C34 C29 C30 C31 -0.7(8) . . . . ?
C28 C29 C30 C31 -179.4(5) . . . . ?
C29 C30 C31 C32 -0.1(8) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C29 -1.1(7) . . . . ?
C32 C33 C34 C21 179.5(4) . . . . ?
C30 C29 C34 C33 1.3(7) . . . . ?
C28 C29 C34 C33 180.0(4) . . . . ?
C30 C29 C34 C21 -179.3(4) . . . . ?
C28 C29 C34 C21 -0.6(6) . . . . ?
C22 C21 C34 C33 -136.1(5) . . . . ?
C20 C21 C34 C33 -10.1(6) . . . . ?
C28 C21 C34 C33 105.7(5) 2_665 . . . ?
C22 C21 C34 C29 44.5(5) . . . . ?
C20 C21 C34 C29 170.5(4) . . . . ?
C28 C21 C34 C29 -73.7(5) 2_665 . . . ?
O7 P3 C39 C40 139.0(6) . . . . ?
O9 P3 C39 C40 -97.5(7) . . . . ?
O8 P3 C39 C40 18.7(8) . . . . ?
P3 C39 C40 C41 -90.2(7) . . . . ?
P3 C39 C40 C53 90.4(7) . . . . ?
C53 C40 C41 C46 2.0(8) . . . . ?
C39 C40 C41 C46 -177.5(5) . . . . ?
C53 C40 C41 C42 -178.8(6) . . . . ?
C39 C40 C41 C42 1.7(9) . . . . ?
C40 C41 C42 C43 -177.8(7) . . . . ?
C46 C41 C42 C43 1.4(10) . . . . ?
C41 C42 C43 C44 -1.7(12) . . . . ?
C42 C43 C44 C45 0.8(13) . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C44 C45 C46 C47 179.8(7) . . . . ?
C44 C45 C46 C41 -0.5(11) . . . . ?
C40 C41 C46 C47 -1.4(9) . . . . ?
C42 C41 C46 C47 179.4(6) . . . . ?
C40 C41 C46 C45 179.0(6) . . . . ?
C42 C41 C46 C45 -0.3(9) . . . . ?
C45 C46 C47 C48 -179.9(6) . . . . ?
C41 C46 C47 C48 0.4(9) . . . . ?
C46 C47 C48 C53 -0.1(9) . . . . ?
C46 C47 C48 C49 -178.0(6) . . . . ?
C47 C48 C49 C50 179.4(8) . . . . ?
C53 C48 C49 C50 1.4(11) . . . . ?
C48 C49 C50 C51 -0.3(13) . . . . ?
C49 C50 C51 C52 -0.4(14) . . . . ?
C50 C51 C52 C53 0.0(12) . . . . ?
C51 C52 C53 C40 -179.4(7) . . . . ?
C51 C52 C53 C48 1.1(10) . . . . ?
C41 C40 C53 C52 178.9(6) . . . . ?
C39 C40 C53 C52 -1.7(9) . . . . ?
C41 C40 C53 C48 -1.6(8) . . . . ?
C39 C40 C53 C48 177.8(5) . . . . ?
C47 C48 C53 C52 -179.8(6) . . . . ?
C49 C48 C53 C52 -1.7(8) . . . . ?
C47 C48 C53 C40 0.7(9) . . . . ?
C49 C48 C53 C40 178.7(5) . . . . ?
O19 P4 C58 C59 108.5(6) . . . . ?
O21 P4 C58 C59 -16.6(8) . . . . ?
O20 P4 C58 C59 -127.0(6) . . . . ?
P4 C58 C59 C72 -58.7(7) . . . . ?
P4 C58 C59 C60 63.8(7) . . . . ?
P4 C58 C59 C66 -178.2(5) . . . 2_656 ?
C72 C59 C60 C61 136.2(6) . . . . ?
C58 C59 C60 C61 10.3(9) . . . . ?
C66 C59 C60 C61 -104.9(7) 2_656 . . . ?
C72 C59 C60 C65 -45.5(7) . . . . ?
C58 C59 C60 C65 -171.4(5) . . . . ?
C66 C59 C60 C65 73.4(6) 2_656 . . . ?
C65 C60 C61 C62 3.6(10) . . . . ?
C59 C60 C61 C62 -178.2(7) . . . . ?
C60 C61 C62 C63 -2.1(12) . . . . ?
C61 C62 C63 C64 -1.2(12) . . . . ?
C62 C63 C64 C65 2.9(11) . . . . ?
C63 C64 C65 C60 -1.3(10) . . . . ?
C63 C64 C65 C66 176.5(6) . . . . ?
C61 C60 C65 C64 -1.9(9) . . . . ?
C59 C60 C65 C64 179.8(6) . . . . ?
C61 C60 C65 C66 -179.8(6) . . . . ?
C59 C60 C65 C66 1.8(8) . . . . ?
C64 C65 C66 C67 -135.2(6) . . . . ?
C60 C65 C66 C67 42.7(7) . . . . ?
C64 C65 C66 C59 97.8(6) . . . 2_656 ?
C60 C65 C66 C59 -84.3(6) . . . 2_656 ?
C65 C66 C67 C68 137.2(6) . . . . ?
C59 C66 C67 C68 -96.3(6) 2_656 . . . ?
C65 C66 C67 C72 -42.9(7) . . . . ?
C59 C66 C67 C72 83.6(6) 2_656 . . . ?
C72 C67 C68 C69 -0.6(10) . . . . ?
C66 C67 C68 C69 179.4(6) . . . . ?
C67 C68 C69 C70 0.7(12) . . . . ?
C68 C69 C70 C71 -0.7(13) . . . . ?
C69 C70 C71 C72 0.7(13) . . . . ?
C70 C71 C72 C67 -0.7(11) . . . . ?
C70 C71 C72 C59 -177.7(7) . . . . ?
C68 C67 C72 C71 0.6(9) . . . . ?
C66 C67 C72 C71 -179.4(6) . . . . ?
C68 C67 C72 C59 177.8(6) . . . . ?
C66 C67 C72 C59 -2.1(8) . . . . ?
C60 C59 C72 C71 -137.3(6) . . . . ?
C58 C59 C72 C71 -11.6(9) . . . . ?
C66 C59 C72 C71 104.5(7) 2_656 . . . ?
C60 C59 C72 C67 45.6(7) . . . . ?
C58 C59 C72 C67 171.4(5) . . . . ?
C66 C59 C72 C67 -72.6(6) 2_656 . . . ?
C17 C16 O2 P1 -81.5(11) . . . . ?
O1 P1 O2 C16 3.2(6) . . . . ?
O3 P1 O2 C16 126.6(5) . . . . ?
C1 P1 O2 C16 -122.5(5) . . . . ?
C19 C18 O3 P1 116.5(8) . . . . ?
O1 P1 O3 C18 66.6(5) . . . . ?
O2 P1 O3 C18 -57.2(5) . . . . ?
C1 P1 O3 C18 -172.4(4) . . . . ?
C36 C35 O5 P2 174.5(7) . . . . ?
O4 P2 O5 C35 -64.7(7) . . . . ?
O6 P2 O5 C35 60.8(6) . . . . ?
C20 P2 O5 C35 175.2(6) . . . . ?
C38 C37 O6 P2 -156.6(8) . . . . ?
O4 P2 O6 C37 3.2(7) . . . . ?
O5 P2 O6 C37 -122.4(6) . . . . ?
C20 P2 O6 C37 130.0(6) . . . . ?
O9 P3 O7 Dy1 -118.3(7) . . . . ?
O8 P3 O7 Dy1 122.6(7) . . . . ?
C39 P3 O7 Dy1 0.2(8) . . . . ?
C55 C54 O8 P3 -110.0(8) . . . . ?
O7 P3 O8 C54 166.5(5) . . . . ?
O9 P3 O8 C54 44.5(6) . . . . ?
C39 P3 O8 C54 -69.1(6) . . . . ?
C57 C56 O9 P3 172.0(11) . . . . ?
O7 P3 O9 C56 -33.0(10) . . . . ?
O8 P3 O9 C56 85.2(9) . . . . ?
C39 P3 O9 C56 -157.1(9) . . . . ?
O12 N1 O11 Dy1 -179.5(7) . . . . ?
O10 N1 O11 Dy1 -0.5(7) . . . . ?
O12 N1 O10 Dy1 179.5(7) . . . . ?
O11 N1 O10 Dy1 0.5(7) . . . . ?
O15 N2 O14 Dy1 171.0(5) . . . . ?
O13 N2 O14 Dy1 -8.3(6) . . . . ?
O15 N2 O13 Dy1 -170.9(5) . . . . ?
O14 N2 O13 Dy1 8.5(6) . . . . ?
O18 N3 O16 Dy1 179.1(5) . . . . ?
O17 N3 O16 Dy1 -0.4(5) . . . . ?
O18 N3 O17 Dy1 -179.1(5) . . . . ?
O16 N3 O17 Dy1 0.5(5) . . . . ?
C74 C73 O20 P4 118.1(11) . . . . ?
O19 P4 O20 C73 -19.5(10) . . . . ?
O21 P4 O20 C73 105.0(9) . . . . ?
C58 P4 O20 C73 -143.9(8) . . . . ?
C76 C75 O21 P4 -33(4) . . . . ?
O19 P4 O21 C75 49(3) . . . . ?
O20 P4 O21 C75 -77(3) . . . . ?
C58 P4 O21 C75 176(2) . . . . ?
