#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:11:12 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705723.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_7705723
loop_
_publ_author_name
'Su, Sen-Da'
'Li, Jia-Xin'
'Xu, Fan'
'Wang, Chen-Xiao'
'Wang, Kai'
'Li, Yan'
'Zhang, Shu-Hua'
'Zhang, Xiu-Qing'
'Zhang, Yi-Quan'
'Liang, Fu-Pei'
_publ_section_title
;
 DyIII single-molecule magnets from ligands incorporating both
 amine and acylhydrazine Schiff base groups: the centrosymmetric
 {Dy₂} displaying dual magnetic relaxation behaviors.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15739
_journal_page_last               15749
_journal_paper_doi               10.1039/c9dt04434e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H46 Dy2 N8 O12'
_chemical_formula_sum            'C38 H46 Dy2 N8 O12'
_chemical_formula_weight         1131.83
_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
_atom_sites_solution_primary     heavy
_audit_creation_date             2020-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                109.174(3)
_cell_angle_beta                 100.065(3)
_cell_angle_gamma                90.167(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4259(4)
_cell_length_b                   10.7569(3)
_cell_length_c                   11.1938(3)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    302.13(10)
_cell_measurement_theta_max      31.1270
_cell_measurement_theta_min      1.9460
_cell_volume                     1053.30(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.13(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  33.00   0.50    0.32    --    8.30 -83.00 -62.00   66
  2  ω    -31.00  10.00   0.50    0.32    --   -8.54  83.00  58.00   82
  3  ω    -37.00  17.00   0.50    0.32    --   -8.54 -83.00 -62.00  108
  4  ω    -67.00   4.00   0.50    0.32    --    8.30 -19.00  30.00  142
  5  ω    -66.00  20.00   0.50    0.32    --    8.30 -37.00 -30.00  172
  6  ω    -14.00  42.00   0.50    0.32    --    8.30 -99.00  90.00  112
  7  ω     -7.00  48.00   0.50    0.32    --    8.30  57.00-180.00  110
  8  ω    -69.00  12.00   0.50    0.32    --   -8.54 -77.00-150.00  162
  9  ω     29.00  72.00   0.50    0.32    --    8.30  77.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014304000
_diffrn_orient_matrix_UB_12      0.0087188000
_diffrn_orient_matrix_UB_13      -0.0599053000
_diffrn_orient_matrix_UB_21      -0.0674357000
_diffrn_orient_matrix_UB_22      0.0289666000
_diffrn_orient_matrix_UB_23      0.0018971000
_diffrn_orient_matrix_UB_31      0.0362780000
_diffrn_orient_matrix_UB_32      0.0630806000
_diffrn_orient_matrix_UB_33      0.0327075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.960
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0340
_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)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3313
_reflns_number_total             3691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04434e2.cif
_cod_data_source_block           hzb201014_1_rt
_cod_depositor_comments
'Adding full bibliography for 7705722--7705724.cif.'
_cod_database_code               7705723
_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   0.841
_shelx_estimated_absorpt_t_min   0.762
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 Dy1-H6
 2.992158 with sigma of 0.02
 C18-H6
 1.935441 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13)
4.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.646
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 0.52146(2) 0.60263(2) 0.69636(2) 0.03139(11) Uani 1 1 d D . . . .
O1 O 0.6701(4) 0.4271(3) 0.6859(3) 0.0408(8) Uani 1 1 d . . . . .
O2 O 0.3698(4) 0.4522(3) 0.5185(3) 0.0431(9) Uani 1 1 d . . . . .
O3 O 0.2636(4) 0.3044(4) 0.3397(3) 0.0453(9) Uani 1 1 d . . . . .
O4 O 0.6580(4) 0.6855(4) 0.9113(3) 0.0463(9) Uani 1 1 d . . . . .
O5 O 0.5490(4) 0.8326(3) 0.8379(3) 0.0437(8) Uani 1 1 d . . . . .
O6 O 0.3933(4) 0.7261(3) 0.5701(3) 0.0419(8) Uani 1 1 d D . . . .
H6 H 0.337(5) 0.687(2) 0.497(3) 0.063 Uiso 1 1 d D U . . .
N1 N 0.6258(6) 0.1174(5) 0.8380(6) 0.0668(15) Uani 1 1 d . . . . .
H1A H 0.616030 0.046813 0.856741 0.080 Uiso 1 1 calc R U . . .
H1B H 0.562966 0.175730 0.852038 0.080 Uiso 1 1 calc R U . . .
N2 N 0.5550(5) 0.3534(4) 0.8197(4) 0.0407(10) Uani 1 1 d . . . . .
N3 N 0.4608(5) 0.4494(4) 0.8064(4) 0.0375(9) Uani 1 1 d . . . . .
N4 N 0.2889(5) 0.6396(4) 0.7924(4) 0.0384(10) Uani 1 1 d . . . . .
C1 C 0.7404(6) 0.1367(6) 0.7865(5) 0.0471(13) Uani 1 1 d . . . . .
C2 C 0.8399(7) 0.0385(6) 0.7655(6) 0.0554(15) Uani 1 1 d . . . . .
H2 H 0.822553 -0.038182 0.783310 0.067 Uiso 1 1 calc R U . . .
C3 C 0.9614(8) 0.0533(7) 0.7196(7) 0.0652(18) Uani 1 1 d . . . . .
H3 H 1.024740 -0.013943 0.705551 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9922(8) 0.1674(7) 0.6935(8) 0.0704(19) Uani 1 1 d . . . . .
H4 H 1.077617 0.179206 0.666516 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8928(7) 0.2621(6) 0.7086(6) 0.0562(15) Uani 1 1 d . . . . .
H5 H 0.910687 0.337125 0.688158 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7652(6) 0.2499(5) 0.7536(5) 0.0402(12) Uani 1 1 d . . . . .
C7 C 0.6587(6) 0.3506(5) 0.7527(5) 0.0367(11) Uani 1 1 d . . . . .
C8 C 0.3565(6) 0.4614(5) 0.8689(5) 0.0427(12) Uani 1 1 d . . . . .
H8 H 0.345617 0.408196 0.917874 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2559(6) 0.5623(5) 0.8595(5) 0.0386(12) Uani 1 1 d . . . . .
C10 C 0.1334(7) 0.5736(7) 0.9128(6) 0.0559(16) Uani 1 1 d . . . . .
H10 H 0.114837 0.518662 0.958159 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0395(7) 0.6666(7) 0.8985(7) 0.0646(18) Uani 1 1 d . . . . .
H11 H -0.044530 0.674709 0.932667 0.077 Uiso 1 1 calc R U . . .
C12 C 0.0708(7) 0.7473(7) 0.8332(7) 0.0602(16) Uani 1 1 d . . . . .
H12 H 0.009510 0.812229 0.823280 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1963(7) 0.7304(6) 0.7821(6) 0.0503(14) Uani 1 1 d . . . . .
H13 H 0.216934 0.785851 0.737940 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2665(6) 0.3689(5) 0.4546(5) 0.0420(13) Uani 1 1 d . . . . .
C15 C 0.1490(10) 0.3466(10) 0.5205(8) 0.102(3) Uani 1 1 d . U . . .
H15A H 0.068552 0.297120 0.457284 0.153 Uiso 1 1 calc R U . . .
H15B H 0.118746 0.430099 0.569608 0.153 Uiso 1 1 calc R U . . .
H15C H 0.184094 0.298366 0.576903 0.153 Uiso 1 1 calc R U . . .
C16 C 0.6330(6) 0.8037(5) 0.9246(5) 0.0422(13) Uani 1 1 d . . . . .
C17 C 0.7046(8) 0.9097(7) 1.0413(6) 0.0677(19) Uani 1 1 d . . . . .
H17A H 0.791675 0.942702 1.025555 0.101 Uiso 1 1 calc R U . . .
H17B H 0.727618 0.875543 1.111107 0.101 Uiso 1 1 calc R U . . .
H17C H 0.641040 0.979878 1.063393 0.101 Uiso 1 1 calc R U . . .
C18 C 0.4449(8) 0.8525(6) 0.5642(6) 0.0557(16) Uani 1 1 d D . . . .
H18A H 0.467333 0.838919 0.479640 0.067 Uiso 1 1 calc R U . . .
H18B H 0.533010 0.884877 0.627211 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3359(9) 0.9530(7) 0.5895(7) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.249876 0.922750 0.525287 0.112 Uiso 1 1 calc R U . . .
H19B H 0.374178 1.034503 0.586567 0.112 Uiso 1 1 calc R U . . .
H19C H 0.313341 0.966569 0.673094 0.112 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 O2 85.34(13) . . ?
O1 Dy1 O2 71.93(11) . 2_666 ?
O1 Dy1 O3 80.46(13) . 2_666 ?
O1 Dy1 O4 81.73(13) . . ?
O1 Dy1 O5 131.75(12) . . ?
O1 Dy1 O6 143.46(11) . . ?
O1 Dy1 N3 63.80(13) . . ?
O1 Dy1 N4 126.45(12) . . ?
O1 Dy1 C14 74.22(14) . 2_666 ?
O2 Dy1 O2 67.70(13) . 2_666 ?
O2 Dy1 O3 117.99(12) . 2_666 ?
O2 Dy1 O4 156.46(13) . . ?
O2 Dy1 O5 142.87(13) . . ?
O2 Dy1 O6 72.21(12) . . ?
O2 Dy1 N3 83.01(13) . . ?
O2 Dy1 N4 83.58(13) . . ?
O2 Dy1 C14 25.70(12) 2_666 2_666 ?
O2 Dy1 C14 93.36(13) . 2_666 ?
O3 Dy1 O2 50.46(11) 2_666 2_666 ?
O3 Dy1 O5 74.15(12) 2_666 . ?
O3 Dy1 O6 85.06(13) 2_666 . ?
O3 Dy1 N3 137.37(14) 2_666 . ?
O3 Dy1 N4 148.57(13) 2_666 . ?
O3 Dy1 C14 24.77(13) 2_666 2_666 ?
O4 Dy1 O2 125.52(12) . 2_666 ?
O4 Dy1 O3 79.16(12) . 2_666 ?
O4 Dy1 O5 53.83(12) . . ?
O4 Dy1 O6 128.12(12) . . ?
O4 Dy1 N3 73.64(13) . . ?
O4 Dy1 N4 88.38(13) . . ?
O4 Dy1 C14 101.87(14) . 2_666 ?
O5 Dy1 O2 116.66(11) . 2_666 ?
O5 Dy1 N3 112.42(13) . . ?
O5 Dy1 N4 75.20(13) . . ?
O5 Dy1 C14 95.49(14) . 2_666 ?
O6 Dy1 O2 72.97(12) . 2_666 ?
O6 Dy1 O5 74.36(12) . . ?
O6 Dy1 N3 137.55(14) . . ?
O6 Dy1 N4 80.17(13) . . ?
O6 Dy1 C14 78.62(15) . 2_666 ?
N3 Dy1 O2 128.31(13) . 2_666 ?
N3 Dy1 N4 62.91(14) . . ?
N3 Dy1 C14 138.02(16) . 2_666 ?
N4 Dy1 O2 145.30(12) . 2_666 ?
N4 Dy1 C14 158.49(16) . 2_666 ?
C7 O1 Dy1 121.1(3) . . ?
Dy1 O2 Dy1 112.30(13) . 2_666 ?
C14 O2 Dy1 159.5(3) . . ?
C14 O2 Dy1 87.9(3) . 2_666 ?
C14 O3 Dy1 100.8(3) . 2_666 ?
C16 O4 Dy1 93.8(3) . . ?
C16 O5 Dy1 91.4(3) . . ?
Dy1 O6 H6 121.4(16) . . ?
C18 O6 Dy1 125.8(3) . . ?
C18 O6 H6 106.5(16) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C7 N2 N3 109.9(4) . . ?
N2 N3 Dy1 119.6(3) . . ?
C8 N3 Dy1 124.7(4) . . ?
C8 N3 N2 115.0(4) . . ?
C9 N4 Dy1 118.9(3) . . ?
C13 N4 Dy1 125.0(4) . . ?
C13 N4 C9 116.1(5) . . ?
N1 C1 C2 117.8(5) . . ?
N1 C1 C6 123.7(6) . . ?
C2 C1 C6 118.5(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(6) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 123.7(5) . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C7 117.8(5) . . ?
O1 C7 N2 124.6(5) . . ?
O1 C7 C6 119.0(5) . . ?
N2 C7 C6 116.3(4) . . ?
N3 C8 H8 121.4 . . ?
N3 C8 C9 117.1(5) . . ?
C9 C8 H8 121.4 . . ?
N4 C9 C8 115.9(5) . . ?
N4 C9 C10 123.0(5) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(6) . . ?
C13 C12 H12 120.7 . . ?
N4 C13 C12 124.0(6) . . ?
N4 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
O2 C14 C15 118.9(5) . . ?
O3 C14 O2 120.8(5) . . ?
O3 C14 C15 120.3(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O5 120.7(4) . . ?
O4 C16 C17 119.7(5) . . ?
O5 C16 C17 119.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.2 . . ?
O6 C18 H18B 109.2 . . ?
O6 C18 C19 111.9(6) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 2.339(4) . ?
Dy1 O2 2.667(4) 2_666 ?
Dy1 O2 2.345(3) . ?
Dy1 O3 2.409(4) 2_666 ?
Dy1 O4 2.396(3) . ?
Dy1 O5 2.445(3) . ?
Dy1 O6 2.422(3) . ?
Dy1 N3 2.477(4) . ?
Dy1 N4 2.583(4) . ?
Dy1 C14 2.909(5) 2_666 ?
O1 C7 1.296(6) . ?
O2 C14 1.262(6) . ?
O3 C14 1.241(6) . ?
O4 C16 1.258(7) . ?
O5 C16 1.264(7) . ?
O6 H6 0.864(10) . ?
O6 C18 1.468(6) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.355(8) . ?
N2 N3 1.392(7) . ?
N2 C7 1.327(7) . ?
N3 C8 1.286(7) . ?
N4 C9 1.357(7) . ?
N4 C13 1.331(7) . ?
C1 C2 1.403(9) . ?
C1 C6 1.412(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(8) . ?
C6 C7 1.481(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.461(8) . ?
C9 C10 1.378(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.493(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.473(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.487(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C7 N2 8.0(6) . . . . ?
Dy1 O1 C7 C6 -173.6(3) . . . . ?
Dy1 O2 C14 O3 -168.4(7) . . . . ?
Dy1 O2 C14 O3 2.5(6) 2_666 . . . ?
Dy1 O2 C14 C15 -179.0(7) 2_666 . . . ?
Dy1 O2 C14 C15 10.1(15) . . . . ?
Dy1 O3 C14 O2 -2.8(6) 2_666 . . . ?
Dy1 O3 C14 C15 178.7(7) 2_666 . . . ?
Dy1 O4 C16 O5 4.7(5) . . . . ?
Dy1 O4 C16 C17 -174.1(5) . . . . ?
Dy1 O5 C16 O4 -4.6(5) . . . . ?
Dy1 O5 C16 C17 174.2(5) . . . . ?
Dy1 O6 C18 C19 -128.3(5) . . . . ?
Dy1 N3 C8 C9 8.5(7) . . . . ?
Dy1 N4 C9 C8 -1.1(6) . . . . ?
Dy1 N4 C9 C10 -179.2(5) . . . . ?
Dy1 N4 C13 C12 179.1(5) . . . . ?
N1 C1 C2 C3 -176.9(6) . . . . ?
N1 C1 C6 C5 176.0(6) . . . . ?
N1 C1 C6 C7 -9.7(9) . . . . ?
N2 N3 C8 C9 179.1(4) . . . . ?
N3 N2 C7 O1 0.5(7) . . . . ?
N3 N2 C7 C6 -178.0(4) . . . . ?
N3 C8 C9 N4 -4.4(7) . . . . ?
N3 C8 C9 C10 173.7(6) . . . . ?
N4 C9 C10 C11 0.0(10) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C1 C6 C7 O1 -159.1(5) . . . . ?
C1 C6 C7 N2 19.4(7) . . . . ?
C2 C1 C6 C5 -3.7(8) . . . . ?
C2 C1 C6 C7 170.6(5) . . . . ?
C2 C3 C4 C5 -3.4(12) . . . . ?
C3 C4 C5 C6 2.4(11) . . . . ?
C4 C5 C6 C1 1.1(9) . . . . ?
C4 C5 C6 C7 -173.5(6) . . . . ?
C5 C6 C7 O1 15.2(7) . . . . ?
C5 C6 C7 N2 -166.3(5) . . . . ?
C6 C1 C2 C3 2.7(9) . . . . ?
C7 N2 N3 Dy1 -8.2(5) . . . . ?
C7 N2 N3 C8 -179.3(4) . . . . ?
C8 C9 C10 C11 -177.9(6) . . . . ?
C9 N4 C13 C12 -1.1(9) . . . . ?
C9 C10 C11 C12 -1.1(11) . . . . ?
C10 C11 C12 C13 1.0(11) . . . . ?
C11 C12 C13 N4 0.1(10) . . . . ?
C13 N4 C9 C8 179.1(5) . . . . ?
C13 N4 C9 C10 1.0(8) . . . . ?
