#------------------------------------------------------------------------------
#$Date: 2020-10-01 04:30:00 +0300 (Thu, 01 Oct 2020) $
#$Revision: 256877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241333.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_7241333
loop_
_publ_author_name
'Wang, Guo-Ming'
'Wei, Wu-Ji'
'Zhang, Qian'
'Li, Qi'
'Chen, Yao-Yao'
'Gao, Pei'
'Li, Wei'
'Hu, Ji-Xiang'
_publ_section_title
;
 Triple responsive room temperature luminescence, photochromism and
 photomagnetism in a Dy(III)-based linear chain complex
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01268H
_journal_year                    2020
_chemical_formula_sum            'C50 H64 Dy2 N6 O32 P8'
_chemical_formula_weight         1833.83
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-23 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.169(4)
_cell_angle_beta                 96.545(4)
_cell_angle_gamma                105.325(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3969(6)
_cell_length_b                   18.2975(9)
_cell_length_c                   19.3503(8)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6130
_cell_measurement_theta_min      2.5300
_cell_volume                     3490.6(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+4.6291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9429
_reflns_number_total             12281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01268h2.cif
_cod_data_source_block           1
_cod_database_code               7241333
_shelx_shelxl_version_number     2016/6
_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.
;
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
C1 C 0.5956(6) 0.1515(4) 0.1409(3) 0.0341(14) Uani 1 1 d . . . . .
C2 C 0.5809(6) 0.1659(3) 0.2689(3) 0.0349(14) Uani 1 1 d . . . . .
H2 H 0.620125 0.126052 0.272299 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5588(6) 0.1903(3) 0.2042(3) 0.0318(14) Uani 1 1 d . . . . .
C4 C 0.4859(6) 0.2598(3) 0.3224(3) 0.0357(14) Uani 1 1 d . . . . .
H4 H 0.461558 0.282726 0.362265 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5457(6) 0.1998(3) 0.3283(3) 0.0316(14) Uani 1 1 d . . . . .
C6 C 0.3999(6) 0.3502(3) 0.2550(3) 0.0335(14) Uani 1 1 d . . . . .
C7 C 0.3784(7) 0.4647(4) 0.2127(4) 0.0423(16) Uani 1 1 d . . . . .
H7 H 0.407460 0.502570 0.184931 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5863(7) 0.1012(4) 0.4025(3) 0.0474(18) Uani 1 1 d . . . . .
H8 H 0.577904 0.067252 0.361808 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5703(6) 0.1739(3) 0.3979(3) 0.0314(14) Uani 1 1 d . . . . .
C10 C 0.5013(6) 0.2513(4) 0.1999(3) 0.0379(15) Uani 1 1 d . . . . .
H10 H 0.488757 0.269093 0.157121 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6409(7) 0.1923(4) 0.0869(3) 0.0418(16) Uani 1 1 d . . . . .
H11 H 0.648114 0.244363 0.090049 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6102(6) 0.1958(4) 0.5245(3) 0.0355(14) Uani 1 1 d . . . . .
H12 H 0.616550 0.227731 0.566221 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2983(7) 0.3544(4) 0.2934(4) 0.0445(17) Uani 1 1 d . . . . .
H13 H 0.268197 0.317399 0.321795 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4384(6) 0.4066(3) 0.2140(3) 0.0375(15) Uani 1 1 d . . . . .
H14 H 0.506175 0.405408 0.186846 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6746(7) 0.1550(4) 0.0294(3) 0.0440(17) Uani 1 1 d . . . . .
H15 H 0.702393 0.181743 -0.007000 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6249(7) 0.0391(4) 0.0758(3) 0.0466(17) Uani 1 1 d . . . . .
H16 H 0.620500 -0.012594 0.071732 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5875(7) 0.0738(4) 0.1335(3) 0.0450(17) Uani 1 1 d . . . . .
H17 H 0.556497 0.045088 0.168197 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5830(6) 0.2205(3) 0.4614(3) 0.0364(15) Uani 1 1 d . . . . .
H18 H 0.572888 0.269494 0.461150 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4625(6) 0.2854(3) 0.2591(3) 0.0358(15) Uani 1 1 d . . . . .
C20 C 0.2408(7) 0.4149(4) 0.2895(4) 0.0469(17) Uani 1 1 d . . . . .
H20 H 0.172335 0.417461 0.315942 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6143(7) 0.0799(4) 0.4671(3) 0.0448(17) Uani 1 1 d . . . . .
H21 H 0.624382 0.031114 0.469224 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2339(6) 0.4305(4) 0.7218(3) 0.0394(16) Uani 1 1 d . . . . .
H22 H 0.207840 0.398717 0.755138 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1442(6) 0.6500(3) 0.7181(3) 0.0327(14) Uani 1 1 d . . . . .
H23 H 0.161913 0.638041 0.763085 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0872(6) 0.7099(3) 0.7085(3) 0.0338(14) Uani 1 1 d . . . . .
C25 C 0.0574(6) 0.7549(4) 0.7694(3) 0.0351(14) Uani 1 1 d . . . . .
C26 C 0.0915(6) 0.6856(4) 0.5826(3) 0.0364(15) Uani 1 1 d . . . . .
C27 C 0.1486(7) 0.6271(3) 0.5940(3) 0.0414(16) Uani 1 1 d . . . . .
H27 H 0.170434 0.599474 0.556028 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1745(6) 0.6084(3) 0.6613(3) 0.0348(14) Uani 1 1 d . . . . .
C29 C 0.1930(6) 0.4960(3) 0.7199(3) 0.0360(15) Uani 1 1 d . . . . .
H29 H 0.140311 0.508928 0.752380 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0187(7) 0.7227(4) 0.8279(3) 0.0440(16) Uani 1 1 d . . . . .
H30 H 0.009859 0.671047 0.829584 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0611(6) 0.7264(4) 0.6401(3) 0.0386(15) Uani 1 1 d . . . . .
H31 H 0.022262 0.765845 0.633055 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2304(6) 0.5423(3) 0.6698(3) 0.0374(15) Uani 1 1 d . . . . .
C33 C 0.0429(8) 0.8729(4) 0.8283(4) 0.0547(19) Uani 1 1 d . . . . .
H33 H 0.051122 0.924804 0.828401 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3571(8) 0.4599(4) 0.6310(4) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.416872 0.448117 0.602311 0.071 Uiso 1 1 calc R U . . .
C35 C -0.0065(8) 0.7671(5) 0.8829(4) 0.057(2) Uani 1 1 d . . . . .
H35 H -0.032401 0.744288 0.921743 0.068 Uiso 1 1 calc R U . . .
C36 C 0.3182(8) 0.5252(4) 0.6263(4) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.350313 0.557519 0.594411 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0710(7) 0.8332(4) 0.7714(4) 0.0468(17) Uani 1 1 d . . . . .
H37 H 0.099200 0.857886 0.733993 0.056 Uiso 1 1 calc R U . . .
C38 C 0.0651(7) 0.7042(4) 0.5103(3) 0.0435(17) Uani 1 1 d . . . . .
C39 C 0.0305(8) 0.7926(6) 0.4317(5) 0.070(3) Uani 1 1 d . . . . .
H39 H 0.014939 0.839163 0.424554 0.084 Uiso 1 1 calc R U . . .
C40 C 0.0664(8) 0.6551(5) 0.4514(4) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.076107 0.606696 0.456106 0.076 Uiso 1 1 calc R U . . .
C41 C 0.0469(7) 0.7748(4) 0.4997(4) 0.055(2) Uani 1 1 d . . . . .
H41 H 0.045604 0.810099 0.537813 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0533(8) 0.6772(6) 0.3850(4) 0.071(3) Uani 1 1 d . . . . .
H42 H 0.056124 0.644161 0.345571 0.086 Uiso 1 1 calc R U . . .
C43 C 0.9166(5) 0.4115(3) 0.8945(3) 0.0198(11) Uani 1 1 d . . . . .
C44 C 0.8429(5) 0.4706(3) 0.9157(3) 0.0289(13) Uani 1 1 d . . . . .
H44A H 0.863500 0.486252 0.965634 0.043 Uiso 1 1 calc R U . . .
H44B H 0.747454 0.448286 0.902799 0.043 Uiso 1 1 calc R U . . .
H44C H 0.871583 0.514268 0.892068 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2621(5) 0.1279(3) 0.6804(3) 0.0242(12) Uani 1 1 d . . . . .
C46 C 0.3424(7) 0.1153(3) 0.6212(3) 0.0410(16) Uani 1 1 d . . . . .
H46A H 0.316976 0.061898 0.602594 0.062 Uiso 1 1 calc R U . . .
H46B H 0.436971 0.131929 0.639142 0.062 Uiso 1 1 calc R U . . .
H46C H 0.323691 0.144239 0.584656 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3933(5) 0.3230(3) 0.9806(3) 0.0283(13) Uani 1 1 d . . . . .
C48 C 0.3090(7) 0.3369(4) 1.0379(3) 0.0473(18) Uani 1 1 d . . . . .
H48A H 0.319533 0.305550 1.073627 0.071 Uiso 1 1 calc R U . . .
H48B H 0.215754 0.324079 1.017667 0.071 Uiso 1 1 calc R U . . .
H48C H 0.338858 0.389872 1.058264 0.071 Uiso 1 1 calc R U . . .
C49 C -0.2604(5) 0.0405(3) 0.7651(3) 0.0241(12) Uani 1 1 d . . . . .
C50 C -0.1880(7) -0.0181(3) 0.7455(3) 0.0413(16) Uani 1 1 d . . . . .
H50A H -0.211386 -0.059326 0.772681 0.062 Uiso 1 1 calc R U . . .
H50B H -0.092411 0.005299 0.754919 0.062 Uiso 1 1 calc R U . . .
H50C H -0.214064 -0.037737 0.696396 0.062 Uiso 1 1 calc R U . . .
Dy1 Dy 0.05483(2) 0.23753(2) 0.83204(2) 0.01833(7) Uani 1 1 d . . . . .
Dy2 Dy 0.59800(2) 0.21268(2) 0.82563(2) 0.02047(8) Uani 1 1 d . . . . .
N1 N 0.6678(6) 0.0800(3) 0.0251(3) 0.0460(14) Uani 1 1 d . . . . .
H1 H 0.691438 0.057928 -0.010931 0.055 Uiso 1 1 calc R U . . .
N2 N 0.2797(6) 0.4688(3) 0.2498(3) 0.0427(14) Uani 1 1 d . . . . .
H2A H 0.242274 0.505373 0.248069 0.051 Uiso 1 1 calc R U . . .
N3 N 0.6275(5) 0.1264(3) 0.5265(2) 0.0356(12) Uani 1 1 d . . . . .
H3 H 0.647222 0.111898 0.566216 0.043 Uiso 1 1 calc R U . . .
N4 N 0.3103(6) 0.4130(3) 0.6762(3) 0.0475(15) Uani 1 1 d . . . . .
H4A H 0.330254 0.370229 0.675671 0.057 Uiso 1 1 calc R U . . .
N5 N 0.0040(6) 0.8412(4) 0.8841(3) 0.0569(17) Uani 1 1 d . . . . .
H5 H -0.013566 0.867624 0.919490 0.068 Uiso 1 1 calc R U . . .
N6 N 0.0367(6) 0.7454(5) 0.3783(3) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.029756 0.758814 0.337047 0.079 Uiso 1 1 calc R U . . .
O1 O 0.9662(4) 0.3286(2) 0.78239(19) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.8862(4) 0.4416(2) 0.75947(19) 0.0267(9) Uani 1 1 d . . . . .
H2B H 0.864951 0.426289 0.717222 0.040 Uiso 1 1 calc R U . . .
O3 O 1.0583(3) 0.44914(19) 0.90723(19) 0.0252(8) Uani 1 1 d . . . . .
H3A H 1.099859 0.418455 0.896050 0.038 Uiso 1 1 calc R U . . .
O4 O 0.9237(4) 0.3636(2) 1.02539(19) 0.0285(9) Uani 1 1 d . . . . .
O5 O 0.9707(4) 0.2830(2) 0.92522(19) 0.0284(9) Uani 1 1 d . . . . .
O6 O 0.7205(3) 0.3261(2) 0.78852(18) 0.0231(8) Uani 1 1 d . . . . .
O7 O 0.7303(4) 0.2929(2) 0.92976(19) 0.0273(9) Uani 1 1 d . . . . .
O8 O 0.4714(4) 0.3779(2) 0.8608(2) 0.0316(9) Uani 1 1 d . . . . .
H8A H 0.455976 0.333181 0.842893 0.047 Uiso 1 1 calc R U . . .
O9 O 0.4128(4) 0.4666(2) 0.9495(2) 0.0374(10) Uani 1 1 d . . . . .
O10 O 0.5331(4) 0.3447(2) 1.0121(2) 0.0384(11) Uani 1 1 d . . . . .
H10A H 0.579892 0.337908 0.982046 0.058 Uiso 1 1 calc R U . . .
O11 O 0.3322(5) 0.1744(3) 1.0083(2) 0.0501(12) Uani 1 1 d . . . . .
O12 O 0.4671(4) 0.2083(2) 0.9127(2) 0.0293(9) Uani 1 1 d . . . . .
O13 O 0.2271(3) 0.35729(19) 0.87797(19) 0.0239(8) Uani 1 1 d . . . . .
O14 O 0.2192(4) 0.1984(2) 0.8947(2) 0.0297(9) Uani 1 1 d . . . . .
O15 O -0.0614(3) 0.1249(2) 0.86752(18) 0.0244(8) Uani 1 1 d . . . . .
O16 O -0.2995(4) 0.1325(2) 0.87244(19) 0.0379(10) Uani 1 1 d . . . . .
O17 O -0.2353(5) 0.0190(3) 0.9054(2) 0.0410(11) Uani 1 1 d . . . . .
H17A H -0.180(7) 0.000(4) 0.889(4) 0.061 Uiso 1 1 d . U . . .
O18 O -0.4029(4) 0.0021(2) 0.7511(2) 0.0350(10) Uani 1 1 d . . . . .
H18A H -0.445256 0.032717 0.761201 0.052 Uiso 1 1 calc R U . . .
O19 O -0.3204(4) 0.1673(2) 0.7295(2) 0.0315(9) Uani 1 1 d . . . . .
O20 O -0.2634(4) 0.0824(2) 0.63398(18) 0.0292(9) Uani 1 1 d . . . . .
O21 O -0.0802(4) 0.1628(2) 0.72840(19) 0.0253(8) Uani 1 1 d . . . . .
O22 O 0.1866(3) 0.2447(2) 0.74628(19) 0.0241(8) Uani 1 1 d . . . . .
O23 O 0.3259(4) 0.2743(2) 0.65075(19) 0.0289(9) Uani 1 1 d . . . . .
O24 O 0.1841(4) 0.0715(2) 0.7982(2) 0.0343(10) Uani 1 1 d . . . . .
H24 H 0.202179 0.115588 0.818232 0.051 Uiso 1 1 calc R U . . .
O25 O 0.1200(4) 0.1046(2) 0.6506(2) 0.0348(10) Uani 1 1 d . . . . .
H25 H 0.097661 0.059234 0.633730 0.052 Uiso 1 1 calc R U . . .
O26 O 0.2517(4) -0.0150(2) 0.7113(2) 0.0357(10) Uani 1 1 d . . . . .
O27 O 0.4306(4) 0.0971(2) 0.7837(2) 0.0270(9) Uani 1 1 d . . . . .
O28 O 0.4326(3) 0.25353(19) 0.76701(19) 0.0245(8) Uani 1 1 d . . . . .
P1 P 0.87941(13) 0.33077(8) 0.94482(7) 0.0200(3) Uani 1 1 d . . . . .
P2 P 0.86657(13) 0.37142(7) 0.80087(7) 0.0177(3) Uani 1 1 d . . . . .
P3 P 0.37008(14) 0.38386(8) 0.91383(8) 0.0243(3) Uani 1 1 d . . . . .
P4 P 0.34911(13) 0.21967(8) 0.94455(7) 0.0219(3) Uani 1 1 d . . . . .
P5 P -0.20949(14) 0.08244(8) 0.85765(7) 0.0213(3) Uani 1 1 d . . . . .
P6 P -0.22867(14) 0.11927(8) 0.71128(7) 0.0198(3) Uani 1 1 d . . . . .
P7 P 0.28889(14) 0.06571(8) 0.74627(8) 0.0226(3) Uani 1 1 d . . . . .
P8 P 0.30446(13) 0.23116(7) 0.71361(7) 0.0179(3) Uani 1 1 d . . . . .
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
_geom_angle_publ_flag
C17 C1 C11 117.7(6) . . ?
C17 C1 C3 121.4(6) . . ?
C11 C1 C3 120.9(6) . . ?
C5 C2 C3 121.2(5) . . ?
C2 C3 C10 118.9(6) . . ?
C2 C3 C1 119.7(5) . . ?
C10 C3 C1 121.3(5) . . ?
C19 C4 C5 121.5(6) . . ?
C2 C5 C4 118.8(5) . . ?
C2 C5 C9 121.1(5) . . ?
C4 C5 C9 120.0(6) . . ?
C13 C6 C14 117.0(6) . . ?
C13 C6 C19 119.6(6) . . ?
C14 C6 C19 123.4(6) . . ?
N2 C7 C14 122.0(6) . . ?
C21 C8 C9 120.0(6) . . ?
C18 C9 C8 116.1(6) . . ?
C18 C9 C5 122.9(5) . . ?
C8 C9 C5 121.0(5) . . ?
C19 C10 C3 120.8(6) . . ?
C15 C11 C1 119.6(6) . . ?
N3 C12 C18 120.7(6) . . ?
C6 C13 C20 119.3(6) . . ?
C7 C14 C6 121.0(6) . . ?
N1 C15 C11 120.7(6) . . ?
N1 C16 C17 119.9(6) . . ?
C16 C17 C1 120.7(6) . . ?
C9 C18 C12 121.3(6) . . ?
C4 C19 C10 118.7(5) . . ?
C4 C19 C6 120.1(6) . . ?
C10 C19 C6 121.2(6) . . ?
N2 C20 C13 122.7(7) . . ?
N3 C21 C8 122.2(6) . . ?
N4 C22 C29 119.9(6) . . ?
C28 C23 C24 120.6(5) . . ?
C31 C24 C23 118.4(6) . . ?
C31 C24 C25 121.3(5) . . ?
C23 C24 C25 120.3(5) . . ?
C30 C25 C37 116.7(6) . . ?
C30 C25 C24 122.1(6) . . ?
C37 C25 C24 121.2(6) . . ?
C31 C26 C27 118.2(6) . . ?
C31 C26 C38 121.5(6) . . ?
C27 C26 C38 120.3(6) . . ?
C28 C27 C26 121.5(6) . . ?
C27 C28 C23 119.5(5) . . ?
C27 C28 C32 118.9(6) . . ?
C23 C28 C32 121.6(5) . . ?
C22 C29 C32 119.7(6) . . ?
C25 C30 C35 119.7(7) . . ?
C24 C31 C26 121.9(5) . . ?
C36 C32 C29 118.8(6) . . ?
C36 C32 C28 120.6(6) . . ?
C29 C32 C28 120.6(6) . . ?
N5 C33 C37 123.1(7) . . ?
N4 C34 C36 120.7(7) . . ?
N5 C35 C30 123.5(7) . . ?
C32 C36 C34 118.9(7) . . ?
C33 C37 C25 119.7(7) . . ?
C40 C38 C41 117.0(6) . . ?
C40 C38 C26 122.2(6) . . ?
C41 C38 C26 120.7(7) . . ?
N6 C39 C41 121.1(8) . . ?
C38 C40 C42 120.6(8) . . ?
C38 C41 C39 119.6(8) . . ?
N6 C42 C40 119.7(9) . . ?
O3 C43 C44 107.8(4) . . ?
O3 C43 P2 109.1(3) . . ?
C44 C43 P2 111.4(4) . . ?
O3 C43 P1 109.7(3) . . ?
C44 C43 P1 111.6(4) . . ?
P2 C43 P1 107.1(3) . . ?
O25 C45 C46 107.7(5) . . ?
O25 C45 P7 108.6(3) . . ?
C46 C45 P7 108.5(4) . . ?
O25 C45 P8 106.3(3) . . ?
C46 C45 P8 109.7(4) . . ?
P7 C45 P8 115.8(3) . . ?
O10 C47 C48 108.2(5) . . ?
O10 C47 P3 109.7(4) . . ?
C48 C47 P3 107.9(4) . . ?
O10 C47 P4 106.6(3) . . ?
C48 C47 P4 111.1(4) . . ?
P3 C47 P4 113.3(3) . . ?
O18 C49 C50 107.2(4) . . ?
O18 C49 P5 110.7(4) . . ?
C50 C49 P5 111.3(4) . . ?
O18 C49 P6 107.3(3) . . ?
C50 C49 P6 112.3(4) . . ?
P5 C49 P6 108.0(3) . . ?
O5 Dy1 O22 155.88(13) 1_455 . ?
O5 Dy1 O14 97.14(14) 1_455 . ?
O22 Dy1 O14 85.32(13) . . ?
O5 Dy1 O15 78.71(13) 1_455 . ?
O22 Dy1 O15 124.84(13) . . ?
O14 Dy1 O15 75.82(13) . . ?
O5 Dy1 O1 80.21(12) 1_455 1_455 ?
O22 Dy1 O1 87.12(12) . 1_455 ?
O14 Dy1 O1 153.97(13) . 1_455 ?
O15 Dy1 O1 128.06(13) . 1_455 ?
O5 Dy1 O21 123.98(13) 1_455 . ?
O22 Dy1 O21 72.62(13) . . ?
O14 Dy1 O21 122.12(13) . . ?
O15 Dy1 O21 74.94(12) . . ?
O1 Dy1 O21 78.79(12) 1_455 . ?
O5 Dy1 O13 77.59(13) 1_455 . ?
O22 Dy1 O13 79.66(12) . . ?
O14 Dy1 O13 76.76(12) . . ?
O15 Dy1 O13 140.87(12) . . ?
O1 Dy1 O13 77.39(12) 1_455 . ?
O21 Dy1 O13 144.06(12) . . ?
O16 Dy2 O28 159.04(14) 1_655 . ?
O16 Dy2 O12 91.17(14) 1_655 . ?
O28 Dy2 O12 83.26(13) . . ?
O16 Dy2 O19 79.62(13) 1_655 1_655 ?
O28 Dy2 O19 97.88(13) . 1_655 ?
O12 Dy2 O19 157.17(14) . 1_655 ?
O16 Dy2 O27 81.36(14) 1_655 . ?
O28 Dy2 O27 77.77(12) . . ?
O12 Dy2 O27 79.72(13) . . ?
O19 Dy2 O27 78.27(14) 1_655 . ?
O16 Dy2 O6 121.84(14) 1_655 . ?
O28 Dy2 O6 77.14(12) . . ?
O12 Dy2 O6 124.84(13) . . ?
O19 Dy2 O6 77.22(13) 1_655 . ?
O27 Dy2 O6 141.84(12) . . ?
O16 Dy2 O7 78.78(13) 1_655 . ?
O28 Dy2 O7 117.89(12) . . ?
O12 Dy2 O7 71.21(13) . . ?
O19 Dy2 O7 126.22(13) 1_655 . ?
O27 Dy2 O7 144.14(13) . . ?
O6 Dy2 O7 73.76(12) . . ?
C15 N1 C16 121.3(6) . . ?
C20 N2 C7 118.0(5) . . ?
C12 N3 C21 119.7(5) . . ?
C34 N4 C22 121.6(6) . . ?
C35 N5 C33 117.3(6) . . ?
C39 N6 C42 122.0(7) . . ?
P2 O1 Dy1 135.1(2) . 1_655 ?
P1 O5 Dy1 142.0(2) . 1_655 ?
P2 O6 Dy2 134.2(2) . . ?
P1 O7 Dy2 129.3(2) . . ?
P4 O12 Dy2 153.9(2) . . ?
P3 O13 Dy1 139.0(2) . . ?
P4 O14 Dy1 148.2(2) . . ?
P5 O15 Dy1 132.3(2) . . ?
P5 O16 Dy2 143.1(2) . 1_455 ?
P6 O19 Dy2 139.6(2) . 1_455 ?
P6 O21 Dy1 132.7(2) . . ?
P8 O22 Dy1 153.1(2) . . ?
P7 O27 Dy2 142.2(2) . . ?
P8 O28 Dy2 146.3(2) . . ?
O7 P1 O5 117.2(2) . . ?
O7 P1 O4 110.4(2) . . ?
O5 P1 O4 107.2(2) . . ?
O7 P1 C43 107.9(2) . . ?
O5 P1 C43 105.7(2) . . ?
O4 P1 C43 108.0(2) . . ?
O6 P2 O1 116.5(2) . . ?
O6 P2 O2 109.8(2) . . ?
O1 P2 O2 108.1(2) . . ?
O6 P2 C43 109.3(2) . . ?
O1 P2 C43 106.5(2) . . ?
O2 P2 C43 106.2(2) . . ?
O13 P3 O9 113.9(2) . . ?
O13 P3 O8 111.5(2) . . ?
O9 P3 O8 106.3(2) . . ?
O13 P3 C47 109.2(2) . . ?
O9 P3 C47 108.1(3) . . ?
O8 P3 C47 107.6(2) . . ?
O12 P4 O14 114.9(2) . . ?
O12 P4 O11 109.0(2) . . ?
O14 P4 O11 110.2(2) . . ?
O12 P4 C47 106.2(2) . . ?
O14 P4 C47 109.4(2) . . ?
O11 P4 C47 106.8(3) . . ?
O16 P5 O15 114.1(2) . . ?
O16 P5 O17 108.0(3) . . ?
O15 P5 O17 110.6(2) . . ?
O16 P5 C49 106.0(2) . . ?
O15 P5 C49 107.7(2) . . ?
O17 P5 C49 110.4(2) . . ?
O19 P6 O21 113.3(2) . . ?
O19 P6 O20 111.4(2) . . ?
O21 P6 O20 110.4(2) . . ?
O19 P6 C49 106.5(2) . . ?
O21 P6 C49 107.9(2) . . ?
O20 P6 C49 107.0(2) . . ?
O26 P7 O27 115.8(2) . . ?
O26 P7 O24 107.4(2) . . ?
O27 P7 O24 110.8(2) . . ?
O26 P7 C45 109.2(2) . . ?
O27 P7 C45 108.0(2) . . ?
O24 P7 C45 105.1(2) . . ?
O22 P8 O28 111.5(2) . . ?
O22 P8 O23 110.7(2) . . ?
O28 P8 O23 110.5(2) . . ?
O22 P8 C45 107.4(2) . . ?
O28 P8 C45 109.2(2) . . ?
O23 P8 C45 107.4(2) . . ?
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
C1 C17 1.393(8) . ?
C1 C11 1.403(8) . ?
C1 C3 1.487(8) . ?
C2 C5 1.378(8) . ?
C2 C3 1.390(8) . ?
C3 C10 1.403(8) . ?
C4 C19 1.377(8) . ?
C4 C5 1.406(8) . ?
C5 C9 1.493(8) . ?
C6 C13 1.374(9) . ?
C6 C14 1.373(8) . ?
C6 C19 1.499(8) . ?
C7 N2 1.332(8) . ?
C7 C14 1.368(8) . ?
C8 C21 1.371(8) . ?
C8 C9 1.393(8) . ?
C9 C18 1.391(8) . ?
C10 C19 1.396(9) . ?
C11 C15 1.370(9) . ?
C12 N3 1.332(7) . ?
C12 C18 1.371(8) . ?
C13 C20 1.395(8) . ?
C15 N1 1.348(8) . ?
C16 N1 1.343(8) . ?
C16 C17 1.371(9) . ?
C20 N2 1.322(8) . ?
C21 N3 1.327(8) . ?
C22 N4 1.322(8) . ?
C22 C29 1.375(8) . ?
C23 C28 1.383(8) . ?
C23 C24 1.395(8) . ?
C24 C31 1.402(8) . ?
C24 C25 1.473(8) . ?
C25 C30 1.383(8) . ?
C25 C37 1.398(9) . ?
C26 C31 1.387(9) . ?
C26 C27 1.380(8) . ?
C26 C38 1.487(8) . ?
C27 C28 1.397(8) . ?
C28 C32 1.490(8) . ?
C29 C32 1.379(8) . ?
C30 C35 1.361(9) . ?
C32 C36 1.381(9) . ?
C33 N5 1.333(9) . ?
C33 C37 1.357(9) . ?
C34 N4 1.333(8) . ?
C34 C36 1.366(9) . ?
C35 N5 1.329(9) . ?
C38 C40 1.376(10) . ?
C38 C41 1.388(9) . ?
C39 N6 1.292(11) . ?
C39 C41 1.392(10) . ?
C40 C42 1.391(10) . ?
C42 N6 1.323(11) . ?
C43 O3 1.432(6) . ?
C43 C44 1.529(7) . ?
C43 P2 1.841(5) . ?
C43 P1 1.836(5) . ?
C45 O25 1.456(6) . ?
C45 C46 1.525(7) . ?
C45 P7 1.842(5) . ?
C45 P8 1.847(5) . ?
C47 O10 1.443(6) . ?
C47 C48 1.530(8) . ?
C47 P3 1.829(6) . ?
C47 P4 1.859(6) . ?
C49 O18 1.442(6) . ?
C49 C50 1.504(7) . ?
C49 P5 1.831(6) . ?
C49 P6 1.850(5) . ?
Dy1 O5 2.265(4) 1_455 ?
Dy1 O22 2.262(3) . ?
Dy1 O14 2.295(3) . ?
Dy1 O15 2.314(4) . ?
Dy1 O1 2.347(3) 1_455 ?
Dy1 O21 2.370(4) . ?
Dy1 O13 2.438(4) . ?
Dy2 O16 2.236(4) 1_655 ?
Dy2 O28 2.284(3) . ?
Dy2 O12 2.279(4) . ?
Dy2 O19 2.296(4) 1_655 ?
Dy2 O27 2.350(4) . ?
Dy2 O6 2.361(3) . ?
Dy2 O7 2.403(4) . ?
O1 P2 1.505(3) . ?
O2 P2 1.566(4) . ?
O4 P1 1.579(4) . ?
O5 P1 1.503(4) . ?
O6 P2 1.503(4) . ?
O7 P1 1.502(4) . ?
O8 P3 1.567(4) . ?
O9 P3 1.522(4) . ?
O11 P4 1.559(4) . ?
O12 P4 1.485(4) . ?
O13 P3 1.496(4) . ?
O14 P4 1.500(4) . ?
O15 P5 1.510(4) . ?
O16 P5 1.502(4) . ?
O17 P5 1.549(4) . ?
O19 P6 1.503(4) . ?
O20 P6 1.534(4) . ?
O21 P6 1.518(4) . ?
O22 P8 1.506(4) . ?
O23 P8 1.526(4) . ?
O24 P7 1.580(4) . ?
O26 P7 1.486(4) . ?
O27 P7 1.499(4) . ?
O28 P8 1.522(4) . ?
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
C7 H7 O8 0.93 2.52 3.430(7) 164.8 2_666
C8 H8 O26 0.93 2.69 3.419(8) 135.8 2_656
C15 H15 O7 0.93 2.45 3.309(8) 152.8 1_554
C15 H15 O16 0.93 2.40 3.073(7) 128.7 1_654
C17 H17 O18 0.93 2.42 3.291(8) 155.6 2_556
C22 H22 O1 0.93 2.64 3.326(7) 131.0 1_455
C22 H22 O13 0.93 2.57 3.435(7) 154.2 .
C37 H37 O26 0.93 2.56 3.323(8) 139.7 1_565
C39 H39 O25 0.93 2.40 3.186(8) 142.2 2_566
C42 H42 O1 0.93 2.57 3.211(8) 126.1 2_666
C42 H42 O2 0.93 2.65 3.572(10) 169.3 2_666
C44 H44A O3 0.96 2.55 3.503(7) 169.7 2_767
C50 H50C O20 0.96 2.75 3.144(7) 105.2 .
N1 H1 O17 0.86 2.01 2.862(7) 172.7 1_654
N2 H2A O2 0.86 1.85 2.680(6) 162.0 2_666
N3 H3 O20 0.86 1.74 2.562(6) 160.3 1_655
N4 H4A O23 0.86 1.76 2.583(6) 160.5 .
N6 H6 O1 0.86 2.68 3.249(8) 125.1 2_666
N6 H6 O21 0.86 2.02 2.800(7) 150.4 2_566
N6 H6 O22 0.86 2.60 3.204(7) 128.7 2_566
O3 H3A O13 0.82 1.98 2.794(5) 170.4 1_655
O8 H8A O28 0.82 1.90 2.664(5) 154.5 .
O10 H10A O7 0.82 2.24 3.015(5) 158.2 .
O18 H18A O27 0.82 2.02 2.831(5) 173.1 1_455
O24 H24 O14 0.82 1.96 2.734(6) 157.6 .
