#------------------------------------------------------------------------------
#$Date: 2021-09-07 11:37:18 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564576.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_1564576
loop_
_publ_author_name
'Lan, Hai-Ming'
'Yang, Ru-Xia'
'Yang, Li-Zhen'
'Zhu, Peng-Yin'
'Wang, Lu-Lu'
'Yu, Yu-Ming'
'Wang, Duo-Zhi'
_publ_section_title
;
 Lanthanide complexes based on the linear bifunctional ligand: Synthesis,
 structure regulation and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119593
_journal_paper_doi               10.1016/j.ica.2020.119593
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         '1(C153 H102 Dy7 N33 O32)'
_chemical_formula_sum            'C153 H102 Dy7 N33 O32'
_chemical_formula_weight         4052.09
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.8806(5)
_cell_length_b                   21.8806(5)
_cell_length_c                   20.7765(11)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.399
_cell_measurement_theta_min      2.844
_cell_volume                     8614.3(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            105511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.015
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    3.072
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.3732.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             3938
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+65.9020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4475
_reflns_number_total             5811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            8.cif
_cod_data_source_block           222_sq
_cod_original_cell_volume        8614.3(6)
_cod_database_code               1564576
_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_max   0.656
_shelx_estimated_absorpt_t_min   0.551
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N3-N4
 2.186 with sigma of 0.02
 C15-C17
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C15, N4, C16, C17, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: N4(0.25) N2(0.25) C7(0.5) C6(0.5)
6.a Rotating group:
 O9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C21(H21), C28(H28), C15(H15), C24(H24), C27(H27), C20(H20), C32(H32),
 C16(H16), C13(H13), C14(H14), C30(H30), C31(H31), C10(H10), C11(H11), C17(H17),
  C3(H3), C33(H33), C34(H34)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.55711(2) 0.24480(2) 0.60300(2) 0.02806(10) Uani 1 1 d . . . . .
Dy2 Dy 0.666667 0.333333 0.750000 0.03094(17) Uani 1 6 d S T P . .
O9 O 0.5429(2) 0.2367(2) 0.4858(2) 0.0384(11) Uani 1 1 d . . . . .
H9A H 0.575859 0.229449 0.467179 0.058 Uiso 1 1 d GR . . . .
H9B H 0.551774 0.278355 0.469149 0.058 Uiso 1 1 d GR . . . .
O3 O 0.5777(2) 0.4225(2) 0.5723(2) 0.0374(11) Uani 1 1 d . . . . .
O2 O 0.4995(2) 0.3075(2) 0.5753(2) 0.0355(10) Uani 1 1 d . . . . .
O4 O 0.5999(2) 0.3444(2) 0.6704(2) 0.0321(9) Uani 1 1 d . . . . .
N7 N -0.0509(3) 0.2768(3) 0.5858(3) 0.0482(16) Uani 1 1 d . . . . .
N6 N 0.2634(3) 0.3142(3) 0.5808(4) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.237726 0.267923 0.582366 0.076 Uiso 1 1 calc R . . . .
C21 C 0.4218(4) 0.4774(4) 0.5754(4) 0.0459(18) Uani 1 1 d . . . . .
H21 H 0.433842 0.525599 0.574796 0.055 Uiso 1 1 calc R . . . .
C28 C 0.0720(4) 0.3687(4) 0.5853(4) 0.0458(18) Uani 1 1 d . . . . .
H28 H 0.058353 0.403586 0.587665 0.055 Uiso 1 1 calc R . . . .
N1 N 0.2535(5) -0.0584(5) 0.750000 0.057(2) Uani 1 2 d S TU P . .
N5 N 0.2904(3) 0.4268(3) 0.5783(4) 0.0524(18) Uani 1 1 d . . . . .
N3 N -0.0376(5) -0.3639(5) 0.750000 0.054(2) Uani 1 2 d DS TU P . .
C22 C 0.3518(4) 0.4237(4) 0.5779(4) 0.0450(18) Uani 1 1 d . . . . .
C19 C 0.4562(3) 0.3875(3) 0.5748(3) 0.0335(14) Uani 1 1 d . . . . .
O1 O 0.5120(5) 0.1910(4) 0.6992(4) 0.098(2) Uani 1 1 d . U . . .
C4 C 0.3262(5) -0.0160(5) 0.750000 0.046(2) Uani 1 2 d S T P . .
C15 C -0.0975(8) -0.3617(7) 0.750000 0.115(8) Uani 1 2 d DS TU P . .
H15 H -0.102983 -0.321331 0.750000 0.138 Uiso 1 2 calc RS T P . .
C24 C 0.3875(3) 0.3341(4) 0.5777(4) 0.0428(17) Uani 1 1 d . . . . .
H24 H 0.375601 0.285983 0.578431 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1431(4) 0.3886(4) 0.5842(4) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.178011 0.437050 0.587147 0.065 Uiso 1 1 calc R . . . .
C8 C 0.2406(6) -0.1254(6) 0.750000 0.062(3) Uani 1 2 d S T P . .
C2 C 0.4415(6) 0.0838(6) 0.750000 0.056(3) Uani 1 2 d S T P . .
C26 C 0.1630(4) 0.3381(4) 0.5788(5) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.4736(3) 0.4584(3) 0.5739(4) 0.0422(17) Uani 1 1 d . . . . .
H20 H 0.521809 0.494233 0.572144 0.051 Uiso 1 1 calc R . . . .
C29 C 0.0219(4) 0.2991(4) 0.5829(4) 0.0461(18) Uani 1 1 d . . . . .
C32 C -0.0842(4) 0.3146(4) 0.5808(4) 0.0464(19) Uani 1 1 d . . . . .
H32 H -0.059620 0.364167 0.573934 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3361(4) 0.3535(4) 0.5796(4) 0.0474(19) Uani 1 1 d . . . . .
C18 C 0.5151(3) 0.3708(3) 0.5741(3) 0.0345(14) Uani 1 1 d . . . . .
C25 C 0.2387(4) 0.3600(5) 0.5790(5) 0.065(3) Uani 1 1 d . . . . .
C1 C 0.4929(5) 0.1607(5) 0.750000 0.037(2) Uani 1 2 d S TU P . .
O5 O 0.666667 0.333333 0.5583(3) 0.0263(15) Uani 1 3 d S T P . .
C16 C -0.1267(6) -0.4732(6) 0.750000 0.057(3) Uani 1 2 d S TU P . .
H16 H -0.152823 -0.523351 0.750000 0.068 Uiso 1 2 calc RS T P . .
C9 C 0.1676(6) -0.1867(6) 0.750000 0.060(3) Uani 1 2 d S T P . .
C12 C 0.0335(6) -0.3037(6) 0.750000 0.060(3) Uani 1 2 d S T P . .
C13 C 0.0905(6) -0.3129(6) 0.750000 0.069(4) Uani 1 2 d S T P . .
H13 H 0.084134 -0.359126 0.750000 0.083 Uiso 1 2 calc RS T P . .
C14 C 0.1583(6) -0.2545(6) 0.750000 0.074(4) Uani 1 2 d S T P . .
H14 H 0.198130 -0.260847 0.750000 0.089 Uiso 1 2 calc RS T P . .
N4 N -0.1501(7) -0.4326(8) 0.750000 0.043(4) Uani 0.5 2 d DS TU P . .
C30 C 0.0415(5) 0.2480(5) 0.5768(6) 0.084(4) Uani 1 1 d . . . . .
H30 H 0.006359 0.199601 0.574085 0.101 Uiso 1 1 calc R . . . .
N2 N 0.2976(7) -0.1291(7) 0.750000 0.041(4) Uani 0.5 2 d S TU P . .
C31 C 0.1114(5) 0.2675(5) 0.5747(7) 0.095(4) Uani 1 1 d . . . . .
H31 H 0.124639 0.232424 0.570318 0.114 Uiso 1 1 calc R . . . .
C10 C 0.1097(6) -0.1779(7) 0.750000 0.101(6) Uani 1 2 d S T P . .
H10 H 0.115846 -0.131711 0.750000 0.121 Uiso 1 2 calc RS T P . .
C11 C 0.0410(8) -0.2374(8) 0.750000 0.087(4) Uani 1 2 d S TU P . .
H11 H 0.000666 -0.231747 0.750000 0.105 Uiso 1 2 calc RS T P . .
C17 C -0.0574(8) -0.4325(8) 0.750000 0.095(4) Uani 1 2 d DS TU P . .
H17 H -0.025343 -0.449814 0.750000 0.114 Uiso 1 2 calc RS T P . .
C3 C 0.3710(5) 0.0562(6) 0.750000 0.055(3) Uani 1 2 d S T P . .
H3 H 0.351872 0.086788 0.750000 0.067 Uiso 1 2 calc RS T P . .
C5 C 0.3531(7) -0.0619(7) 0.750000 0.111(7) Uani 1 2 d S T P . .
C7 C 0.4685(8) 0.0404(8) 0.7200(7) 0.047(3) Uani 0.5 1 d . U . . .
C6 C 0.4242(8) -0.0331(8) 0.7181(8) 0.054(4) Uani 0.5 1 d . U . . .
C33 C -0.1643(6) 0.2130(6) 0.6107(7) 0.097(4) Uani 1 1 d . U . . .
H33 H -0.207927 0.176383 0.626926 0.117 Uiso 1 1 calc R . . . .
C34 C -0.1026(6) 0.2121(6) 0.6071(7) 0.099(4) Uani 1 1 d . U . . .
H34 H -0.096423 0.173267 0.617577 0.119 Uiso 1 1 calc R . . . .
N8 N -0.1514(3) 0.2782(3) 0.5859(4) 0.063(2) 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'
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'
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
Dy1 Dy1 Dy1 60.0 5_665 3_655
Dy2 Dy1 Dy1 59.557(4) . 3_655
Dy2 Dy1 Dy1 59.556(4) . 5_665
O9 Dy1 Dy1 96.13(10) . 3_655
O9 Dy1 Dy1 94.47(10) . 5_665
O9 Dy1 Dy2 150.27(10) . .
O9 Dy1 O4 129.87(15) . 3_655
O9 Dy1 N8 75.7(2) . 5
O3 Dy1 Dy1 70.36(11) 3_655 3_655
O3 Dy1 Dy1 127.70(11) 3_655 5_665
O3 Dy1 Dy2 108.51(12) 3_655 .
O3 Dy1 O9 74.65(16) 3_655 .
O3 Dy1 O2 144.67(17) 3_655 .
O3 Dy1 O4 73.04(15) 3_655 3_655
O3 Dy1 O4 142.60(15) 3_655 .
O3 Dy1 O5 92.25(12) 3_655 .
O3 Dy1 N8 83.06(18) 3_655 5
O2 Dy1 Dy1 127.61(10) . 3_655
O2 Dy1 Dy1 69.67(10) . 5_665
O2 Dy1 Dy2 106.68(11) . .
O2 Dy1 O9 73.34(16) . .
O2 Dy1 O4 140.95(14) . 3_655
O2 Dy1 O4 71.72(15) . .
O2 Dy1 O5 92.58(11) . .
O2 Dy1 N8 74.95(17) . 5
O4 Dy1 Dy1 39.09(10) . 5_665
O4 Dy1 Dy1 36.76(10) 3_655 3_655
O4 Dy1 Dy1 78.06(10) . 3_655
O4 Dy1 Dy1 76.79(9) 3_655 5_665
O4 Dy1 Dy2 35.47(10) . .
O4 Dy1 Dy2 36.32(10) 3_655 .
O4 Dy1 O9 129.44(15) . .
O4 Dy1 O4 69.68(19) . 3_655
O4 Dy1 O5 73.00(17) . .
O4 Dy1 N8 135.33(19) 3_655 5
O4 Dy1 N8 126.8(2) . 5
O1 Dy1 Dy1 108.3(2) . 3_655
O1 Dy1 Dy1 118.1(2) . 5_665
O1 Dy1 Dy2 63.5(2) . .
O1 Dy1 O9 145.9(3) . .
O1 Dy1 O3 91.2(2) . 3_655
O1 Dy1 O2 107.2(2) . .
O1 Dy1 O4 79.9(2) . .
O1 Dy1 O4 71.6(3) . 3_655
O1 Dy1 O5 139.4(3) . .
O1 Dy1 N8 71.8(3) . 5
O5 Dy1 Dy1 37.04(9) . 5_665
O5 Dy1 Dy1 37.04(9) . 3_655
O5 Dy1 Dy2 77.02(16) . .
O5 Dy1 O9 73.30(19) . .
O5 Dy1 O4 70.80(16) . 3_655
O5 Dy1 N8 148.8(3) . 5
N8 Dy1 Dy1 153.41(15) 5 3_655
N8 Dy1 Dy1 144.61(14) 5 5_665
N8 Dy1 Dy2 133.7(2) 5 .
Dy1 Dy2 Dy1 145.980(4) . 8_667
Dy1 Dy2 Dy1 60.888(7) . 5_665
Dy1 Dy2 Dy1 108.385(9) 8_667 5_665
Dy1 Dy2 Dy1 60.887(8) 12_657 10_557
Dy1 Dy2 Dy1 145.983(4) 10_557 5_665
Dy1 Dy2 Dy1 108.381(9) 12_657 3_655
Dy1 Dy2 Dy1 145.979(4) 12_657 5_665
Dy1 Dy2 Dy1 60.887(7) 3_655 5_665
Dy1 Dy2 Dy1 145.979(4) . 12_657
Dy1 Dy2 Dy1 108.383(9) . 10_557
Dy1 Dy2 Dy1 60.887(7) 12_657 8_667
Dy1 Dy2 Dy1 145.978(4) 3_655 10_557
Dy1 Dy2 Dy1 60.888(7) 10_557 8_667
Dy1 Dy2 Dy1 60.889(8) . 3_655
Dy1 Dy2 Dy1 145.979(4) 3_655 8_667
O4 Dy2 Dy1 113.45(11) 8_667 3_655
O4 Dy2 Dy1 79.78(11) 12_657 8_667
O4 Dy2 Dy1 113.45(11) 12_657 .
O4 Dy2 Dy1 39.77(10) 5_665 3_655
O4 Dy2 Dy1 113.45(11) . 8_667
O4 Dy2 Dy1 79.78(11) 5_665 .
O4 Dy2 Dy1 171.60(11) 8_667 .
O4 Dy2 Dy1 111.27(10) 10_557 .
O4 Dy2 Dy1 111.27(10) 5_665 8_667
O4 Dy2 Dy1 36.49(10) . .
O4 Dy2 Dy1 111.27(10) 12_657 3_655
O4 Dy2 Dy1 111.27(10) 3_655 12_657
O4 Dy2 Dy1 171.60(10) . 12_657
O4 Dy2 Dy1 36.49(11) 12_657 12_657
O4 Dy2 Dy1 171.60(10) 3_655 8_667
O4 Dy2 Dy1 171.60(10) 12_657 5_665
O4 Dy2 Dy1 36.49(10) 8_667 8_667
O4 Dy2 Dy1 36.49(10) 5_665 5_665
O4 Dy2 Dy1 39.77(10) 10_557 8_667
O4 Dy2 Dy1 171.60(11) 5_665 10_557
O4 Dy2 Dy1 36.49(10) 3_655 3_655
O4 Dy2 Dy1 36.49(10) 10_557 10_557
O4 Dy2 Dy1 111.27(10) . 10_557
O4 Dy2 Dy1 171.60(10) 10_557 3_655
O4 Dy2 Dy1 79.78(11) 3_655 5_665
O4 Dy2 Dy1 79.78(11) . 3_655
O4 Dy2 Dy1 111.27(10) 8_667 5_665
O4 Dy2 Dy1 39.77(10) 8_667 12_657
O4 Dy2 Dy1 113.45(11) 10_557 5_665
O4 Dy2 Dy1 39.77(10) . 5_665
O4 Dy2 Dy1 113.45(11) 5_665 12_657
O4 Dy2 Dy1 113.45(11) 3_655 10_557
O4 Dy2 Dy1 79.79(11) 10_557 12_657
O4 Dy2 Dy1 39.76(10) 12_657 10_557
O4 Dy2 Dy1 79.78(11) 8_667 10_557
O4 Dy2 Dy1 39.77(10) 3_655 .
O4 Dy2 O4 139.35(8) 5_665 10_557
O4 Dy2 O4 73.98(16) 3_655 5_665
O4 Dy2 O4 73.98(16) 12_657 10_557
O4 Dy2 O4 139.35(8) 12_657 .
O4 Dy2 O4 92.0(2) 8_667 5_665
O4 Dy2 O4 139.35(8) 8_667 .
O4 Dy2 O4 73.98(16) 12_657 8_667
O4 Dy2 O4 73.98(16) 5_665 .
O4 Dy2 O4 139.35(8) 12_657 5_665
O4 Dy2 O4 92.0(2) 10_557 .
O4 Dy2 O4 139.35(8) 3_655 10_557
O4 Dy2 O4 92.0(2) 3_655 12_657
O4 Dy2 O4 73.98(16) 8_667 10_557
O4 Dy2 O4 139.35(8) 3_655 8_667
O4 Dy2 O4 73.98(16) 3_655 .
Dy1 O9 H9A 110.8 . .
Dy1 O9 H9B 110.7 . .
H9A O9 H9B 103.1 . .
C18 O3 Dy1 136.2(4) . 5_665
C18 O2 Dy1 136.3(4) . .
Dy1 O4 Dy1 104.15(16) . 5_665
Dy2 O4 Dy1 103.91(15) . 5_665
Dy2 O4 Dy1 108.04(16) . .
C32 N7 C29 130.1(6) . .
C32 N7 C34 103.8(6) . .
C34 N7 C29 125.0(7) . .
C23 N6 H6 126.2 . .
C25 N6 H6 126.2 . .
C25 N6 C23 107.6(6) . .
C22 C21 H21 121.1 . .
C22 C21 C20 117.8(6) . .
C20 C21 H21 121.1 . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C29 C28 C27 119.9(7) . .
C8 N1 C4 105.9(10) . .
C25 N5 C22 105.2(6) . .
C15 N3 C12 126.5(11) . .
C15 N3 C17 105.4(10) . .
C17 N3 C12 128.1(11) . .
C21 C22 C23 119.5(6) . .
N5 C22 C21 130.4(6) . .
N5 C22 C23 110.1(6) . .
C24 C19 C20 121.3(6) . .
C24 C19 C18 120.0(6) . .
C20 C19 C18 118.6(6) . .
C1 O1 Dy1 173.9(7) . .
N1 C4 C3 133.4(10) . .
N1 C4 C5 105.9(10) . .
C3 C4 C5 120.6(10) . .
N3 C15 H15 128.1 . .
N3 C15 N4 103.9(11) . .
N4 C15 H15 128.1 . .
C19 C24 H24 121.5 . .
C19 C24 C23 116.9(6) . .
C23 C24 H24 121.5 . .
C28 C27 H27 119.9 . .
C26 C27 C28 120.2(7) . .
C26 C27 H27 119.9 . .
N1 C8 C9 121.8(12) . .
N2 C8 N1 112.6(11) . .
N2 C8 C9 125.6(12) . .
C3 C2 C1 123.8(10) . .
C3 C2 C7 116.5(10) . .
C3 C2 C7 116.5(10) . 10_557
C7 C2 C1 114.1(9) 10_557 .
C7 C2 C1 114.1(9) . .
C7 C2 C7 49.7(12) . 10_557
C27 C26 C25 119.6(8) . .
C27 C26 C31 119.3(7) . .
C31 C26 C25 121.2(7) . .
C21 C20 C19 121.4(6) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C28 C29 N7 121.4(6) . .
C28 C29 C30 120.3(7) . .
C30 C29 N7 118.3(7) . .
N7 C32 H32 122.7 . .
N8 C32 N7 114.5(6) . .
N8 C32 H32 122.7 . .
N6 C23 C22 104.9(6) . .
N6 C23 C24 132.1(7) . .
C24 C23 C22 123.0(6) . .
O3 C18 C19 117.2(5) . .
O2 C18 O3 124.2(6) . .
O2 C18 C19 118.5(6) . .
N6 C25 C26 123.9(8) . .
N5 C25 N6 112.1(6) . .
N5 C25 C26 123.9(7) . .
O1 C1 O1 122.5(12) 10_557 .
O1 C1 C2 118.8(6) 10_557 .
O1 C1 C2 118.7(6) . .
Dy1 O5 Dy1 105.91(18) 3_655 5_665
Dy1 O5 Dy1 105.91(18) 3_655 .
Dy1 O5 Dy1 105.91(18) 5_665 .
N4 C16 H16 127.3 . .
N4 C16 C17 105.4(12) . .
C17 C16 H16 127.3 . .
C14 C9 C8 118.7(12) . .
C10 C9 C8 121.7(12) . .
C10 C9 C14 119.6(11) . .
C13 C12 N3 120.9(10) . .
C13 C12 C11 121.5(11) . .
C11 C12 N3 117.7(12) . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.0(11) . .
C14 C13 H13 120.0 . .
C9 C14 H14 120.0 . .
C13 C14 C9 120.0(12) . .
C13 C14 H14 120.0 . .
C16 N4 C15 113.1(12) . .
C29 C30 H30 120.0 . .
C31 C30 C29 120.0(9) . .
C31 C30 H30 120.0 . .
C8 N2 C5 107.6(12) . .
C26 C31 H31 119.8 . .
C30 C31 C26 120.3(8) . .
C30 C31 H31 119.8 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.1(14) . .
C11 C10 H10 119.9 . .
C12 C11 C10 118.8(14) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N3 C17 H17 123.9 . .
C16 C17 N3 112.2(12) . .
C16 C17 H17 123.9 . .
C4 C3 H3 119.6 . .
C2 C3 C4 120.8(10) . .
C2 C3 H3 119.6 . .
C4 C5 C6 114.7(11) . 10_557
C4 C5 C6 114.7(11) . .
N2 C5 C4 107.9(12) . .
N2 C5 C6 128.9(12) . .
N2 C5 C6 128.9(12) . 10_557
C6 C5 C6 52.2(13) 10_557 .
C2 C7 C6 93.4(10) . 10_557
C7 C7 C2 65.2(6) 10_557 .
C7 C7 C6 47.5(7) 10_557 10_557
C7 C7 C6 91.7(9) 10_557 .
C6 C7 C2 118.6(13) . .
C6 C7 C6 44.2(12) . 10_557
C5 C6 C7 92.2(10) . 10_557
C7 C6 C5 116.3(14) . .
C7 C6 C7 40.9(11) . 10_557
C6 C6 C5 63.9(7) 10_557 .
C6 C6 C7 88.3(9) 10_557 .
C6 C6 C7 47.5(7) 10_557 10_557
C34 C33 H33 126.3 . .
C34 C33 N8 107.3(10) . .
N8 C33 H33 126.3 . .
N7 C34 H34 125.8 . .
C33 C34 N7 108.3(9) . .
C33 C34 H34 125.8 . .
C32 N8 Dy1 132.5(5) . 3
C32 N8 C33 104.3(7) . .
C33 N8 Dy1 117.9(6) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.8165(5) 5_665
Dy1 Dy1 3.8166(5) 3_655
Dy1 Dy2 3.7660(3) .
Dy1 O9 2.451(5) .
Dy1 O3 2.307(4) 3_655
Dy1 O2 2.352(4) .
Dy1 O4 2.356(4) .
Dy1 O4 2.482(4) 3_655
Dy1 O1 2.278(7) .
Dy1 O5 2.391(3) .
Dy1 N8 2.527(6) 5
Dy2 O4 2.298(4) 12_657
Dy2 O4 2.298(4) .
Dy2 O4 2.298(4) 10_557
Dy2 O4 2.298(4) 8_667
Dy2 O4 2.298(4) 5_665
Dy2 O4 2.298(4) 3_655
O9 H9A 0.9002 .
O9 H9B 0.8999 .
O3 C18 1.268(7) .
O2 C18 1.249(7) .
N7 C29 1.417(8) .
N7 C32 1.350(8) .
N7 C34 1.371(13) .
N6 H6 0.8800 .
N6 C23 1.379(9) .
N6 C25 1.355(10) .
C21 H21 0.9500 .
C21 C22 1.389(10) .
C21 C20 1.390(9) .
C28 H28 0.9500 .
C28 C27 1.390(10) .
C28 C29 1.362(10) .
N1 C4 1.382(13) .
N1 C8 1.348(15) .
N5 C22 1.377(8) .
N5 C25 1.328(10) .
N3 C15 1.335(16) .
N3 C12 1.451(13) .
N3 C17 1.337(16) .
C22 C23 1.398(10) .
C19 C24 1.369(9) .
C19 C20 1.400(9) .
C19 C18 1.505(8) .
O1 C1 1.205(8) .
C4 C3 1.383(15) .
C4 C5 1.395(18) .
C15 H15 0.9500 .
C15 N4 1.395(19) .
C24 H24 0.9500 .
C24 C23 1.387(9) .
C27 H27 0.9500 .
C27 C26 1.380(11) .
C8 C9 1.486(15) .
C8 N2 1.287(18) .
C2 C1 1.485(14) .
C2 C3 1.345(15) .
C2 C7 1.484(17) .
C2 C7 1.484(17) 10_557
C26 C25 1.475(10) .
C26 C31 1.389(13) .
C20 H20 0.9500 .
C29 C30 1.387(11) .
C32 H32 0.9500 .
C32 N8 1.281(9) .
C16 H16 0.9500 .
C16 N4 1.23(2) .
C16 C17 1.319(18) .
C9 C14 1.392(17) .
C9 C10 1.374(19) .
C12 C13 1.358(18) .
C12 C11 1.377(19) .
C13 H13 0.9500 .
C13 C14 1.391(15) .
C14 H14 0.9500 .
C30 H30 0.9500 .
C30 C31 1.368(12) .
N2 C5 1.360(19) .
C31 H31 0.9500 .
C10 H10 0.9500 .
C10 C11 1.414(19) .
C11 H11 0.9500 .
C17 H17 0.9500 .
C3 H3 0.9500 .
C5 C6 1.509(19) 10_557
C5 C6 1.509(19) .
C7 C7 1.25(3) 10_557
C7 C6 1.40(2) .
C7 C6 1.90(2) 10_557
C6 C6 1.33(3) 10_557
C33 H33 0.9500 .
C33 C34 1.362(13) .
C33 N8 1.405(12) .
C34 H34 0.9500 .
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
Dy1 O3 C18 O2 -25.2(11) 5_665 . . .
Dy1 O3 C18 C19 154.7(5) 5_665 . . .
Dy1 O2 C18 O3 20.6(11) . . . .
Dy1 O2 C18 C19 -159.3(5) . . . .
N7 C29 C30 C31 -179.2(11) . . . .
N7 C32 N8 Dy1 166.4(6) . . . 3
N7 C32 N8 C33 13.8(12) . . . .
C21 C22 C23 N6 -179.0(8) . . . .
C21 C22 C23 C24 -1.2(14) . . . .
C28 C27 C26 C25 -178.9(9) . . . .
C28 C27 C26 C31 -0.1(16) . . . .
C28 C29 C30 C31 1.6(18) . . . .
N1 C4 C3 C2 180.0 . . . .
N1 C4 C5 N2 0.0 . . . .
N1 C4 C5 C6 151.0(8) . . . .
N1 C4 C5 C6 -151.0(8) . . . 10_557
N1 C8 C9 C14 180.0 . . . .
N1 C8 C9 C10 0.0 . . . .
N1 C8 N2 C5 0.0 . . . .
N5 C22 C23 N6 0.2(10) . . . .
N5 C22 C23 C24 178.1(8) . . . .
N3 C15 N4 C16 0.0 . . . .
N3 C12 C13 C14 180.0 . . . .
N3 C12 C11 C10 180.0 . . . .
C22 C21 C20 C19 0.0(13) . . . .
C22 N5 C25 N6 1.7(12) . . . .
C22 N5 C25 C26 -179.3(10) . . . .
C19 C24 C23 N6 177.9(9) . . . .
C19 C24 C23 C22 0.7(13) . . . .
C4 N1 C8 C9 180.0 . . . .
C4 N1 C8 N2 0.0 . . . .
C4 C5 C6 C7 29.1(16) . . . .
C4 C5 C6 C7 63.6(10) . . . 10_557
C4 C5 C6 C6 103.0(8) . . . 10_557
C15 N3 C12 C13 180.0 . . . .
C15 N3 C12 C11 0.0 . . . .
C15 N3 C17 C16 0.0 . . . .
C24 C19 C20 C21 -0.4(12) . . . .
C24 C19 C18 O3 -179.0(7) . . . .
C24 C19 C18 O2 0.9(11) . . . .
C27 C28 C29 N7 178.2(8) . . . .
C27 C28 C29 C30 -2.6(14) . . . .
C27 C26 C25 N6 172.8(10) . . . .
C27 C26 C25 N5 -6.1(16) . . . .
C27 C26 C31 C30 -1(2) . . . .
C8 N1 C4 C3 180.0 . . . .
C8 N1 C4 C5 0.0 . . . .
C8 C9 C14 C13 180.0 . . . .
C8 C9 C10 C11 180.0 . . . .
C8 N2 C5 C4 0.0 . . . .
C8 N2 C5 C6 145.6(11) . . . 10_557
C8 N2 C5 C6 -145.6(11) . . . .
C2 C7 C6 C5 -3(2) . . . .
C2 C7 C6 C7 -62.4(11) . . . 10_557
C2 C7 C6 C6 -62.4(11) . . . 10_557
C20 C21 C22 N5 -178.3(9) . . . .
C20 C21 C22 C23 0.8(13) . . . .
C20 C19 C24 C23 0.1(12) . . . .
C20 C19 C18 O3 -0.4(10) . . . .
C20 C19 C18 O2 179.5(7) . . . .
C29 N7 C32 N8 -179.5(9) . . . .
C29 N7 C34 C33 172.3(10) . . . .
C29 C28 C27 C26 1.9(14) . . . .
C29 C30 C31 C26 0(2) . . . .
C32 N7 C29 C28 11.7(14) . . . .
C32 N7 C29 C30 -167.5(10) . . . .
C32 N7 C34 C33 3.0(13) . . . .
C23 N6 C25 N5 -1.6(12) . . . .
C23 N6 C25 C26 179.4(10) . . . .
C18 C19 C24 C23 178.7(7) . . . .
C18 C19 C20 C21 -179.1(7) . . . .
C25 N6 C23 C22 0.8(11) . . . .
C25 N6 C23 C24 -176.8(10) . . . .
C25 N5 C22 C21 178.0(10) . . . .
C25 N5 C22 C23 -1.2(10) . . . .
C25 C26 C31 C30 177.8(12) . . . .
C1 C2 C3 C4 180.0 . . . .
C1 C2 C7 C7 101.9(6) . . . 10_557
C1 C2 C7 C6 179.5(12) . . . .
C1 C2 C7 C6 141.2(7) . . . 10_557
C9 C8 N2 C5 180.0 . . . .
C9 C10 C11 C12 0.0 . . . .
C12 N3 C15 N4 180.0 . . . .
C12 N3 C17 C16 180.0 . . . .
C12 C13 C14 C9 0.0 . . . .
C13 C12 C11 C10 0.0 . . . .
C14 C9 C10 C11 0.0 . . . .
N4 C16 C17 N3 0.0 . . . .
N2 C8 C9 C14 0.0 . . . .
N2 C8 C9 C10 180.0 . . . .
N2 C5 C6 C7 -152.7(10) . . . 10_557
N2 C5 C6 C7 172.8(12) . . . .
N2 C5 C6 C6 -113.3(13) . . . 10_557
C31 C26 C25 N6 -6.0(18) . . . .
C31 C26 C25 N5 175.1(11) . . . .
C10 C9 C14 C13 0.0 . . . .
C11 C12 C13 C14 0.0 . . . .
C17 N3 C15 N4 0.0 . . . .
C17 N3 C12 C13 0.0 . . . .
C17 N3 C12 C11 180.0 . . . .
C17 C16 N4 C15 0.0 . . . .
C3 C4 C5 N2 180.0 . . . .
C3 C4 C5 C6 29.0(8) . . . 10_557
C3 C4 C5 C6 -29.0(8) . . . .
C3 C2 C1 O1 -88.7(8) . . . .
C3 C2 C1 O1 88.7(8) . . . 10_557
C3 C2 C7 C7 -103.4(7) . . . 10_557
C3 C2 C7 C6 -64.1(9) . . . 10_557
C3 C2 C7 C6 -25.8(16) . . . .
C5 C4 C3 C2 0.0 . . . .
C7 C2 C1 O1 118.6(10) 10_557 . . .
C7 C2 C1 O1 63.9(12) . . . .
C7 C2 C1 O1 -63.9(12) 10_557 . . 10_557
C7 C2 C1 O1 -118.6(10) . . . 10_557
C7 C2 C3 C4 28.0(8) . . . .
C7 C2 C3 C4 -28.0(8) 10_557 . . .
C7 C2 C7 C6 39.3(9) 10_557 . . 10_557
C7 C2 C7 C6 77.5(14) 10_557 . . .
C7 C7 C6 C5 59.7(12) 10_557 . . .
C7 C7 C6 C6 0.006(4) 10_557 . . 10_557
C6 C5 C6 C7 -73.9(15) 10_557 . . .
C6 C5 C6 C7 -39.4(10) 10_557 . . 10_557
C6 C7 C6 C5 59.7(12) 10_557 . . .
C6 C7 C6 C7 -0.006(5) 10_557 . . 10_557
C34 N7 C29 C28 -154.6(10) . . . .
C34 N7 C29 C30 26.1(15) . . . .
C34 N7 C32 N8 -11.0(12) . . . .
C34 C33 N8 Dy1 -168.4(9) . . . 3
C34 C33 N8 C32 -11.0(14) . . . .
N8 C33 C34 N7 4.8(15) . . . .
