#------------------------------------------------------------------------------
#$Date: 2021-07-16 07:34:01 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243211.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_7243211
loop_
_publ_author_name
'Theppitak, Chatphorn'
'Kielar, Filip'
'Dungkaew, Winya'
'Sukwattanasinitt, Mongkol'
'Kangkaew, Laongdao'
'Sahasithiwat, Somboon'
'Zenno, Hikaru'
'Hayami, Shinya'
'Chainok, Kittipong'
_publ_section_title
;
 The coordination chemistry of benzhydrazide with lanthanide(iii) ions:
 hydrothermal in situ ligand formation, structures, magnetic and
 photoluminescence sensing properties
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24709
_journal_page_last               24721
_journal_paper_doi               10.1039/D1RA03106F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C28 H32 Dy N9 O7, 3(N1 O3)'
_chemical_formula_sum            'C28 H32 Dy N12 O16'
_chemical_formula_weight         955.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6473(7)
_cell_length_b                   15.3972(5)
_cell_length_c                   10.4290(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.298
_cell_measurement_theta_min      2.846
_cell_volume                     3894.4(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0572 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8776.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.821
_refine_diff_density_min         -2.639
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0336
_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)+(0.0372P)²+13.5992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3474
_reflns_number_total             3981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra03106f2.cif
_cod_data_source_block           5dy
_cod_database_code               7243211
_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_max   0.585
_shelx_estimated_absorpt_t_min   0.567
_olex2_refinement_description
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.500000 0.32122(2) 0.750000 0.05148(11) Uani 1 2 d S T P . .
O1 O 0.50823(12) 0.22612(19) 0.5792(3) 0.0550(7) Uani 1 1 d . . . . .
O2 O 0.41402(11) 0.24739(19) 0.6981(3) 0.0568(7) Uani 1 1 d . . . . .
O3 O 0.5048(2) 0.4782(3) 0.6929(5) 0.0462(12) Uani 0.5 1 d D . P A -1
O4 O 0.5131(3) 0.6171(3) 0.7077(6) 0.0572(14) Uani 0.5 1 d D . P A -1
O5 O 0.4969(2) 0.5426(4) 0.8729(5) 0.0520(13) Uani 0.5 1 d D . P A -1
O6 O 0.3642(10) 0.3513(6) 0.2298(14) 0.073(4) Uani 0.49(4) 1 d D U P B 1
O6A O 0.3410(11) 0.3679(13) 0.2507(13) 0.083(5) Uani 0.51(4) 1 d D U P B 2
O7 O 0.3574(10) 0.4754(12) 0.3165(15) 0.077(4) Uani 0.49(4) 1 d D U P B 1
O7A O 0.3526(10) 0.5014(15) 0.289(2) 0.090(5) Uani 0.51(4) 1 d D U P B 2
O8 O 0.3741(16) 0.4678(16) 0.123(2) 0.086(5) Uani 0.49(4) 1 d D U P B 1
O8A O 0.3730(12) 0.4511(12) 0.1122(17) 0.069(3) Uani 0.51(4) 1 d D U P B 2
O9 O 0.8094(5) 0.1877(8) 0.4674(15) 0.165(4) Uani 0.5 1 d D U P C -1
O10 O 0.7651(7) 0.3315(10) 0.490(3) 0.214(6) Uani 0.5 1 d D U P C -1
O11 O 0.7089(6) 0.1934(11) 0.476(3) 0.212(6) Uani 0.5 1 d D U P C -1
N1 N 0.56287(18) 0.3736(3) 0.5952(6) 0.0835(15) Uani 1 1 d D . . . .
H1A H 0.548(2) 0.415(3) 0.542(5) 0.10(2) Uiso 1 1 d D . . . .
H1B H 0.5930(14) 0.397(4) 0.642(5) 0.086(18) Uiso 1 1 d D . . . .
N2 N 0.57541(17) 0.3044(3) 0.5174(6) 0.0808(14) Uani 1 1 d D . . . .
H2 H 0.5947(19) 0.312(3) 0.458(4) 0.069(16) Uiso 1 1 d D . . . .
N3 N 0.43078(15) 0.3804(2) 0.5539(4) 0.0581(9) Uani 1 1 d D . . . .
H3A H 0.416(2) 0.4311(17) 0.571(5) 0.071(15) Uiso 1 1 d D . . . .
H3B H 0.445(2) 0.388(4) 0.482(3) 0.075(17) Uiso 1 1 d D . . . .
N4 N 0.38632(15) 0.3222(2) 0.5153(4) 0.0537(8) Uani 1 1 d D . . . .
H4 H 0.3635(17) 0.335(3) 0.445(3) 0.067(15) Uiso 1 1 d D . . . .
N5 N 0.496(4) 0.5475(4) 0.751(4) 0.041(7) Uani 0.5 1 d D . P A -1
N6 N 0.3651(11) 0.4319(8) 0.2229(16) 0.053(3) Uani 0.49(4) 1 d D U P B 1
N6A N 0.3568(11) 0.4412(10) 0.2177(15) 0.060(3) Uani 0.51(4) 1 d D U P B 2
N7 N 0.7601(6) 0.2377(9) 0.4642(17) 0.178(4) Uani 0.5 1 d D U P C -1
C1 C 0.54521(17) 0.2332(3) 0.5120(5) 0.0600(9) Uani 1 1 d D . . . .
C2 C 0.5570(15) 0.1566(8) 0.431(2) 0.071(3) Uani 0.53(2) 1 d D U P D 1
C2A C 0.5602(14) 0.1678(8) 0.427(2) 0.064(3) Uani 0.47(2) 1 d D U P D 2
C3 C 0.5422(7) 0.0732(8) 0.4639(14) 0.081(3) Uani 0.53(2) 1 d D U P D 1
H3 H 0.523449 0.066438 0.533042 0.097 Uiso 0.53(2) 1 calc R U P D 1
C3A C 0.5656(8) 0.0848(8) 0.4755(14) 0.076(3) Uani 0.47(2) 1 d D U P D 2
H3AA H 0.558019 0.071620 0.557473 0.091 Uiso 0.47(2) 1 calc R U P D 2
C4 C 0.5546(8) -0.0002(9) 0.3971(13) 0.095(4) Uani 0.53(2) 1 d D U P D 1
H4A H 0.546406 -0.055031 0.425728 0.113 Uiso 0.53(2) 1 calc R U P D 1
C4A C 0.5829(9) 0.0210(10) 0.3972(13) 0.090(4) Uani 0.47(2) 1 d D U P D 2
H4AA H 0.585978 -0.036584 0.424421 0.108 Uiso 0.47(2) 1 calc R U P D 2
C5 C 0.5786(7) 0.0077(13) 0.2904(14) 0.096(4) Uani 0.53(2) 1 d D U P D 1
H5 H 0.587688 -0.041459 0.246769 0.115 Uiso 0.53(2) 1 calc R U P D 1
C5A C 0.5952(7) 0.0447(12) 0.2805(13) 0.080(4) Uani 0.47(2) 1 d D U P D 2
H5A H 0.609632 0.003342 0.230948 0.096 Uiso 0.47(2) 1 calc R U P D 2
C6 C 0.5895(8) 0.0893(14) 0.2474(16) 0.102(4) Uani 0.53(2) 1 d D U P D 1
H6 H 0.603627 0.095691 0.171062 0.122 Uiso 0.53(2) 1 calc R U P D 1
C6A C 0.5871(7) 0.1280(12) 0.2328(14) 0.084(3) Uani 0.47(2) 1 d D U P D 2
H6A H 0.592458 0.140514 0.148712 0.100 Uiso 0.47(2) 1 calc R U P D 2
C7 C 0.5793(8) 0.1618(11) 0.3178(14) 0.090(4) Uani 0.53(2) 1 d D U P D 1
H7 H 0.587755 0.216298 0.288283 0.109 Uiso 0.53(2) 1 calc R U P D 1
C7A C 0.5713(7) 0.1915(10) 0.3075(13) 0.073(3) Uani 0.47(2) 1 d D U P D 2
H7A H 0.568064 0.248798 0.279086 0.087 Uiso 0.47(2) 1 calc R U P D 2
C8 C 0.38058(15) 0.2574(2) 0.5950(4) 0.0448(8) Uani 1 1 d . . . . .
C9 C 0.33327(15) 0.1972(3) 0.5589(4) 0.0486(9) Uani 1 1 d . . . . .
C10 C 0.3045(2) 0.1891(3) 0.4331(5) 0.0662(12) Uani 1 1 d . . . . .
H10 H 0.314108 0.222794 0.366594 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2614(2) 0.1305(4) 0.4065(6) 0.0815(16) Uani 1 1 d . . . . .
H11 H 0.242421 0.124196 0.321638 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2466(2) 0.0821(4) 0.5041(8) 0.0903(19) Uani 1 1 d . . . . .
H12 H 0.217479 0.043092 0.485387 0.108 Uiso 1 1 calc R U . . .
C13 C 0.2743(2) 0.0905(4) 0.6295(7) 0.0842(17) Uani 1 1 d . . . . .
H13 H 0.263851 0.057570 0.695755 0.101 Uiso 1 1 calc R U . . .
C14 C 0.31804(19) 0.1481(3) 0.6573(5) 0.0642(12) Uani 1 1 d . . . . .
H14 H 0.337107 0.153615 0.742286 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1 Dy1 O1 102.63(14) . 2_656 ?
O1 Dy1 O2 71.35(10) . 2_656 ?
O1 Dy1 O2 73.91(10) . . ?
O1 Dy1 O2 71.35(10) 2_656 . ?
O1 Dy1 O2 73.91(10) 2_656 2_656 ?
O1 Dy1 O3 114.16(13) . . ?
O1 Dy1 O3 143.18(13) 2_656 . ?
O1 Dy1 N1 145.19(13) 2_656 . ?
O1 Dy1 N1 64.73(14) . . ?
O1 Dy1 N1 64.73(14) 2_656 2_656 ?
O1 Dy1 N1 145.19(13) . 2_656 ?
O1 Dy1 N3 133.45(10) . 2_656 ?
O1 Dy1 N3 75.70(12) 2_656 2_656 ?
O1 Dy1 N3 133.45(11) 2_656 . ?
O1 Dy1 N3 75.70(12) . . ?
O2 Dy1 O2 122.96(15) . 2_656 ?
O2 Dy1 O3 115.98(15) 2_656 . ?
O2 Dy1 O3 119.09(14) . . ?
O2 Dy1 N1 71.30(13) 2_656 . ?
O2 Dy1 N1 71.30(13) . 2_656 ?
O2 Dy1 N1 128.44(15) . . ?
O2 Dy1 N1 128.44(15) 2_656 2_656 ?
O2 Dy1 N3 63.46(10) . . ?
O2 Dy1 N3 63.46(10) 2_656 2_656 ?
O2 Dy1 N3 141.59(12) . 2_656 ?
O2 Dy1 N3 141.59(12) 2_656 . ?
O3 Dy1 N1 58.97(16) . . ?
O3 Dy1 N1 84.56(17) . 2_656 ?
O3 Dy1 N3 61.49(15) . . ?
O3 Dy1 N3 78.15(15) . 2_656 ?
N1 Dy1 N1 143.2(2) 2_656 . ?
N1 Dy1 N3 89.97(17) 2_656 . ?
N1 Dy1 N3 77.18(15) . . ?
N1 Dy1 N3 77.18(15) 2_656 2_656 ?
N1 Dy1 N3 89.97(17) . 2_656 ?
N3 Dy1 N3 138.70(17) . 2_656 ?
C1 O1 Dy1 122.9(3) . . ?
C8 O2 Dy1 124.3(2) . . ?
N5 O3 Dy1 132.9(7) . . ?
Dy1 N1 H1A 113(4) . . ?
Dy1 N1 H1B 109(4) . . ?
H1A N1 H1B 105(6) . . ?
N2 N1 Dy1 110.2(3) . . ?
N2 N1 H1A 107(4) . . ?
N2 N1 H1B 112(4) . . ?
N1 N2 H2 121(3) . . ?
C1 N2 N1 118.3(4) . . ?
C1 N2 H2 118(4) . . ?
Dy1 N3 H3A 113(3) . . ?
Dy1 N3 H3B 114(4) . . ?
H3A N3 H3B 107(5) . . ?
N4 N3 Dy1 111.7(2) . . ?
N4 N3 H3A 107(3) . . ?
N4 N3 H3B 104(4) . . ?
N3 N4 H4 117(3) . . ?
C8 N4 N3 117.6(4) . . ?
C8 N4 H4 125(3) . . ?
O3 N5 O5 117(2) . . ?
O4 N5 O3 116(3) . . ?
O4 N5 O5 118(3) . . ?
O7 N6 O6 119.5(11) . . ?
O7 N6 O8 120.3(13) . . ?
O8 N6 O6 120.2(13) . . ?
O7A N6A O6A 116.9(12) . . ?
O7A N6A O8A 122.1(13) . . ?
O8A N6A O6A 120.9(13) . . ?
O9 N7 O10 118.7(9) . . ?
O9 N7 O11 119.3(9) . . ?
O11 N7 O10 119.3(8) . . ?
O1 C1 N2 120.7(5) . . ?
O1 C1 C2 118.6(10) . . ?
O1 C1 C2A 125.4(10) . . ?
N2 C1 C2 120.6(11) . . ?
N2 C1 C2A 113.9(10) . . ?
C3 C2 C1 119.8(11) . . ?
C7 C2 C1 125.1(11) . . ?
C7 C2 C3 115.1(11) . . ?
C3A C2A C1 116.7(11) . . ?
C3A C2A C7A 123.8(10) . . ?
C7A C2A C1 119.3(11) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(11) . . ?
C4 C3 H3 118.8 . . ?
C2A C3A H3AA 121.2 . . ?
C2A C3A C4A 117.7(11) . . ?
C4A C3A H3AA 121.2 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(13) . . ?
C5 C4 H4A 119.8 . . ?
C3A C4A H4AA 120.8 . . ?
C5A C4A C3A 118.5(12) . . ?
C5A C4A H4AA 120.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(12) . . ?
C6 C5 H5 120.4 . . ?
C4A C5A H5A 118.9 . . ?
C4A C5A C6A 122.3(12) . . ?
C6A C5A H5A 118.9 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(12) . . ?
C7 C6 H6 120.0 . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A C5A 120.3(12) . . ?
C7A C6A H6A 119.9 . . ?
C2 C7 H7 118.7 . . ?
C6 C7 C2 122.7(13) . . ?
C6 C7 H7 118.7 . . ?
C2A C7A H7A 121.4 . . ?
C6A C7A C2A 117.2(11) . . ?
C6A C7A H7A 121.4 . . ?
O2 C8 N4 120.6(3) . . ?
O2 C8 C9 120.8(4) . . ?
N4 C8 C9 118.6(4) . . ?
C10 C9 C8 123.0(4) . . ?
C14 C9 C8 117.3(4) . . ?
C14 C9 C10 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
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 2.343(3) . ?
Dy1 O1 2.343(3) 2_656 ?
Dy1 O2 2.381(3) . ?
Dy1 O2 2.381(3) 2_656 ?
Dy1 O3 2.497(5) . ?
Dy1 N1 2.559(5) . ?
Dy1 N1 2.559(5) 2_656 ?
Dy1 N3 2.585(4) 2_656 ?
Dy1 N3 2.585(4) . ?
O1 C1 1.249(5) . ?
O2 C8 1.242(5) . ?
O3 N5 1.267(15) . ?
O4 N5 1.27(3) . ?
O5 N5 1.27(2) . ?
O6 N6 1.244(11) . ?
O6A N6A 1.261(11) . ?
O7 N6 1.225(11) . ?
O7A N6A 1.207(11) . ?
O8 N6 1.237(12) . ?
O8A N6A 1.245(11) . ?
O9 N7 1.434(14) . ?
O10 N7 1.471(14) . ?
O11 N7 1.459(14) . ?
N1 H1A 0.887(10) . ?
N1 H1B 0.888(10) . ?
N1 N2 1.407(8) . ?
N2 H2 0.853(10) . ?
N2 C1 1.321(6) . ?
N3 H3A 0.889(10) . ?
N3 H3B 0.890(10) . ?
N3 N4 1.418(5) . ?
N4 H4 0.858(10) . ?
N4 C8 1.322(5) . ?
C1 C2 1.510(11) . ?
C1 C2A 1.430(11) . ?
C2 C3 1.394(14) . ?
C2 C7 1.389(13) . ?
C2A C3A 1.370(15) . ?
C2A C7A 1.377(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(13) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.392(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.356(15) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.356(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(17) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.376(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(15) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.350(15) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.484(5) . ?
C9 C10 1.381(7) . ?
C9 C14 1.380(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(7) . ?
C14 H14 0.9300 . ?
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
_geom_hbond_publ_flag
N1 H1A O5 0.887(10) 2.08(3) 2.888(8) 152(6) 6_565 yes
N1 H1B O7A 0.888(10) 2.10(3) 2.933(19) 155(5) 5_666 yes
N2 H2 O8A 0.853(10) 2.44(4) 3.028(19) 127(4) 2_655 yes
N3 H3A O8 0.889(10) 2.00(3) 2.88(2) 170(5) 6_566 yes
N3 H3B O5 0.890(10) 2.14(3) 2.953(7) 151(5) 6_565 yes
N4 H4 O6 0.858(10) 2.27(4) 2.963(15) 138(5) . yes
N4 H4 O6A 0.858(10) 2.07(3) 2.874(12) 155(5) . yes
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
Dy1 O1 C1 N2 -13.0(6) . . . . ?
Dy1 O1 C1 C2 163.3(14) . . . . ?
Dy1 O1 C1 C2A 165.2(16) . . . . ?
Dy1 O2 C8 N4 -12.1(5) . . . . ?
Dy1 O2 C8 C9 168.1(3) . . . . ?
Dy1 O3 N5 O4 166(3) . . . . ?
Dy1 O3 N5 O5 19(12) . . . . ?
Dy1 N1 N2 C1 15.2(6) . . . . ?
Dy1 N3 N4 C8 12.3(5) . . . . ?
O1 C1 C2 C3 -22(3) . . . . ?
O1 C1 C2 C7 154(3) . . . . ?
O1 C1 C2A C3A -45(3) . . . . ?
O1 C1 C2A C7A 138.5(19) . . . . ?
O2 C8 C9 C10 -161.0(4) . . . . ?
O2 C8 C9 C14 19.2(6) . . . . ?
N1 N2 C1 O1 -3.4(7) . . . . ?
N1 N2 C1 C2 -179.6(14) . . . . ?
N1 N2 C1 C2A 178.2(14) . . . . ?
N2 C1 C2 C3 154(2) . . . . ?
N2 C1 C2 C7 -30(4) . . . . ?
N2 C1 C2A C3A 133(2) . . . . ?
N2 C1 C2A C7A -43(3) . . . . ?
N3 N4 C8 O2 -1.7(6) . . . . ?
N3 N4 C8 C9 178.0(4) . . . . ?
N4 C8 C9 C10 19.3(6) . . . . ?
N4 C8 C9 C14 -160.5(4) . . . . ?
C1 C2 C3 C4 -176.5(18) . . . . ?
C1 C2 C7 C6 180(2) . . . . ?
C1 C2A C3A C4A -177(2) . . . . ?
C1 C2A C7A C6A 178(2) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C3 C2 C7 C6 -4(4) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3A C2A C7A C6A 2(4) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C4A C5A C6A C7A 6(3) . . . . ?
C5 C6 C7 C2 -2(3) . . . . ?
C5A C6A C7A C2A -4(3) . . . . ?
C7 C2 C3 C4 7(4) . . . . ?
C7A C2A C3A C4A -1(4) . . . . ?
C8 C9 C10 C11 178.9(4) . . . . ?
C8 C9 C14 C13 -179.7(4) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C10 C9 C14 C13 0.5(7) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C14 C9 C10 C11 -1.2(7) . . . . ?
