#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:34:16 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249288.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_7249288
loop_
_publ_author_name
'Chen, Jia-Ting'
'Kuang, Xiao-Man'
'Li, You-Hong'
'Zhong, Yun-Jing'
'Zhang, Hui'
'Su, Jia-Yin'
'Chen, Wen-Bin'
'Dong, Wen'
_publ_section_title
;
 Syntheses, structures and magnetic properties of three dinuclear,
 one-dimensional and two-dimensional dysprosium(iii) complexes based on
 naphthalene diimide salicylic acid
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5461
_journal_page_last               5468
_journal_paper_doi               10.1039/D4CE00751D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C28 H15 Dy N2 O12, 2(H2 O)'
_chemical_formula_sum            'C28 H19 Dy N2 O14'
_chemical_formula_weight         769.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.789(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8770(3)
_cell_length_b                   37.7347(9)
_cell_length_c                   8.9024(4)
_cell_measurement_reflns_used    14951
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.9370
_cell_measurement_theta_min      2.6840
_cell_volume                     2588.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  81.00   0.50    8.54    --    6.35  19.00 150.00  114
  2  ω    -16.00  68.00   0.50    8.54    --    6.35  77.00-150.00  168
  3  ω     -8.00  74.00   0.50    8.54    --    6.35  57.00   0.00  164
  4  ω      1.00  69.00   0.50    8.54    --    6.35  37.00 120.00  136
  5  ω    -14.00  33.00   0.50    8.54    --    6.35 -99.00   0.00   94
  6  ω    -34.00  10.00   0.50    8.54    --    6.35 -37.00-180.00   88
  7  ω    -34.00  -9.00   0.50    8.54    --    6.35 -57.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0005012000
_diffrn_orient_matrix_UB_12      -0.0167000000
_diffrn_orient_matrix_UB_13      -0.0363776000
_diffrn_orient_matrix_UB_21      -0.0433287000
_diffrn_orient_matrix_UB_22      0.0075725000
_diffrn_orient_matrix_UB_23      -0.0840187000
_diffrn_orient_matrix_UB_31      0.0812134000
_diffrn_orient_matrix_UB_32      0.0041482000
_diffrn_orient_matrix_UB_33      0.0071293000
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.648
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.976
_exptl_crystal_description       plate
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0107P)²+14.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5113
_reflns_number_total             5955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00751d2.cif
_cod_data_source_block           xiaoman-erwei-dycl3-1_auto
_cod_depositor_comments
'Adding full bibliography for 7249287--7249289.cif.'
_cod_original_cell_volume        2587.99(19)
_cod_database_code               7249288
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Dy Cl'
_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   0.943
_shelx_estimated_absorpt_t_min   0.842
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C16(H16), C17(H17), C23(H23),
 C26(H26), C27(H27)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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 1.735
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.07144(2) 0.26570(2) 0.42488(3) 0.01139(6) Uani 1 1 d . . . . .
O1 O 0.2169(4) 0.29522(8) 0.3187(4) 0.0154(6) Uani 1 1 d . . . . .
O2 O 0.3749(4) 0.26796(8) 0.6481(4) 0.0130(6) Uani 1 1 d . . . . .
O3 O 0.6442(4) 0.28509(8) 0.8082(4) 0.0167(7) Uani 1 1 d . . . . .
O4 O 0.4806(4) 0.43734(8) 0.6220(5) 0.0215(7) Uani 1 1 d . . . . .
O5 O 0.8906(4) 0.37908(8) 0.5514(4) 0.0163(6) Uani 1 1 d . . . . .
O6 O 1.0514(4) 0.58308(8) 0.9722(4) 0.0175(7) Uani 1 1 d . . . . .
O7 O 1.3717(4) 0.53798(8) 0.7433(4) 0.0161(6) Uani 1 1 d . . . . .
O8 O 1.6598(4) 0.67706(8) 1.0609(4) 0.0155(6) Uani 1 1 d . . . . .
H8 H 1.607518 0.695557 1.008388 0.023 Uiso 1 1 calc R U . . .
O9 O 1.3894(4) 0.71684(8) 0.8948(4) 0.0147(6) Uani 1 1 d . . . . .
O10 O 1.1260(4) 0.69177(8) 0.7510(4) 0.0155(6) Uani 1 1 d . . . . .
O11 O 0.0901(4) 0.31318(8) 0.6061(4) 0.0193(7) Uani 1 1 d . . . . .
H11A H 0.157600 0.315000 0.717478 0.029 Uiso 1 1 d R U . . .
H11B H 0.017630 0.330720 0.579038 0.029 Uiso 1 1 d R U . . .
O12 O -0.1759(4) 0.25557(8) 0.4574(4) 0.0171(7) Uani 1 1 d . . . . .
H12A H -0.286502 0.259625 0.387798 0.026 Uiso 1 1 d R U . . .
H12B H -0.172263 0.255845 0.553478 0.026 Uiso 1 1 d R U . . .
N1 N 0.6849(4) 0.40767(9) 0.5886(5) 0.0117(7) Uani 1 1 d . . . . .
N2 N 1.2148(4) 0.56068(9) 0.8606(5) 0.0111(7) Uani 1 1 d . . . . .
C1 C 0.4683(5) 0.32079(11) 0.5613(6) 0.0133(8) Uani 1 1 d . . . . .
C2 C 0.3289(5) 0.32181(11) 0.3888(6) 0.0133(8) Uani 1 1 d . . . . .
C3 C 0.3136(6) 0.35160(12) 0.2863(6) 0.0165(9) Uani 1 1 d . . . . .
H3 H 0.220340 0.352904 0.170533 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4326(6) 0.37880(12) 0.3524(6) 0.0175(9) Uani 1 1 d . . . . .
H4 H 0.421853 0.398536 0.281435 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5685(5) 0.37749(11) 0.5226(6) 0.0118(8) Uani 1 1 d . . . . .
C6 C 0.5880(5) 0.34908(11) 0.6263(6) 0.0130(8) Uani 1 1 d . . . . .
H6 H 0.682071 0.348388 0.741853 0.016 Uiso 1 1 calc R U . . .
C7 C 0.4975(5) 0.28995(11) 0.6764(6) 0.0125(8) Uani 1 1 d . . . . .
C8 C 0.6237(6) 0.43754(11) 0.6359(6) 0.0144(9) Uani 1 1 d . . . . .
C9 C 0.7404(5) 0.46878(11) 0.7021(6) 0.0129(8) Uani 1 1 d . . . . .
C10 C 0.6938(5) 0.49775(11) 0.7648(6) 0.0143(8) Uani 1 1 d . . . . .
H10 H 0.587133 0.497567 0.765461 0.017 Uiso 1 1 calc R U . . .
C11 C 0.8035(6) 0.52762(11) 0.8278(6) 0.0153(9) Uani 1 1 d . . . . .
H11 H 0.772784 0.547004 0.875273 0.018 Uiso 1 1 calc R U . . .
C12 C 0.9552(5) 0.52880(11) 0.8207(6) 0.0121(8) Uani 1 1 d . . . . .
C13 C 1.0726(5) 0.55969(11) 0.8908(5) 0.0133(9) Uani 1 1 d . . . . .
C14 C 1.2547(5) 0.53416(11) 0.7758(5) 0.0128(8) Uani 1 1 d . . . . .
C15 C 1.1483(5) 0.50129(11) 0.7296(5) 0.0116(8) Uani 1 1 d . . . . .
C16 C 1.1900(5) 0.47298(11) 0.6589(5) 0.0123(8) Uani 1 1 d . . . . .
H16 H 1.286136 0.474646 0.639974 0.015 Uiso 1 1 calc R U . . .
C17 C 1.0909(5) 0.44163(11) 0.6146(5) 0.0116(8) Uani 1 1 d . . . . .
H17 H 1.123425 0.421899 0.570686 0.014 Uiso 1 1 calc R U . . .
C18 C 0.9467(5) 0.43946(11) 0.6346(5) 0.0115(8) Uani 1 1 d . . . . .
C19 C 0.8429(5) 0.40617(11) 0.5888(5) 0.0121(8) Uani 1 1 d . . . . .
C20 C 0.8954(5) 0.46927(11) 0.6959(5) 0.0110(8) Uani 1 1 d . . . . .
C21 C 1.0006(5) 0.49988(11) 0.7502(5) 0.0112(8) Uani 1 1 d . . . . .
C22 C 1.3265(5) 0.59158(11) 0.9172(6) 0.0124(8) Uani 1 1 d . . . . .
C23 C 1.2575(5) 0.62464(11) 0.8571(6) 0.0129(8) Uani 1 1 d . . . . .
H23 H 1.136185 0.627272 0.781498 0.015 Uiso 1 1 calc R U . . .
C24 C 1.3658(5) 0.65441(11) 0.9070(5) 0.0123(8) Uani 1 1 d . . . . .
C25 C 1.5446(5) 0.64980(11) 1.0137(5) 0.0126(8) Uani 1 1 d . . . . .
C26 C 1.6132(5) 0.61618(11) 1.0748(6) 0.0155(9) Uani 1 1 d . . . . .
H26 H 1.734663 0.613217 1.148268 0.019 Uiso 1 1 calc R U . . .
C27 C 1.5044(5) 0.58732(11) 1.0285(6) 0.0156(9) Uani 1 1 d . . . . .
H27 H 1.550399 0.564496 1.072262 0.019 Uiso 1 1 calc R U . . .
C33 C 1.2867(5) 0.68987(11) 0.8453(5) 0.0132(8) Uani 1 1 d . . . . .
O13 O -0.0428(4) 0.25028(9) 0.7968(4) 0.0240(7) Uani 1 1 d . . . . .
H13A H -0.025334 0.269673 0.851049 0.036 Uiso 1 1 d R U . . .
H13B H -0.115004 0.238923 0.816119 0.036 Uiso 1 1 d R U . . .
O14 O -0.0134(5) 0.31050(10) 0.9619(5) 0.0338(9) Uani 1 1 d . . . . .
H14A H -0.116343 0.310708 0.951004 0.051 Uiso 1 1 d R U . . .
H14B H 0.056917 0.307988 1.072404 0.051 Uiso 1 1 d 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 95.83(10) . 4_565 ?
O1 Dy1 O2 71.95(10) . . ?
O1 Dy1 O3 83.09(11) . 4_565 ?
O1 Dy1 O9 139.18(10) . 2_646 ?
O1 Dy1 O10 76.80(11) . 3_666 ?
O1 Dy1 O11 92.96(11) . . ?
O1 Dy1 O12 152.89(11) . . ?
O1 Dy1 C7 89.86(11) . 4_565 ?
O2 Dy1 O2 139.42(9) . 4_565 ?
O2 Dy1 C7 113.03(11) . 4_565 ?
O2 Dy1 C7 26.62(10) 4_565 4_565 ?
O3 Dy1 O2 52.27(9) 4_565 4_565 ?
O3 Dy1 O2 87.41(10) 4_565 . ?
O3 Dy1 C7 25.67(11) 4_565 4_565 ?
O9 Dy1 O2 93.87(10) 2_646 4_565 ?
O9 Dy1 O2 75.01(10) 2_646 . ?
O9 Dy1 O3 72.04(11) 2_646 4_565 ?
O9 Dy1 O11 101.05(11) 2_646 . ?
O9 Dy1 O12 67.93(10) 2_646 . ?
O9 Dy1 C7 81.54(11) 2_646 4_565 ?
O10 Dy1 O2 133.46(10) 3_666 . ?
O10 Dy1 O2 76.50(10) 3_666 4_565 ?
O10 Dy1 O3 122.21(11) 3_666 4_565 ?
O10 Dy1 O9 143.96(10) 3_666 2_646 ?
O10 Dy1 O11 73.08(11) 3_666 . ?
O10 Dy1 O12 76.11(11) 3_666 . ?
O10 Dy1 C7 100.30(11) 3_666 4_565 ?
O11 Dy1 O2 75.01(10) . . ?
O11 Dy1 O2 145.40(10) . 4_565 ?
O11 Dy1 O3 162.33(10) . 4_565 ?
O11 Dy1 O12 78.16(11) . . ?
O11 Dy1 C7 171.96(11) . 4_565 ?
O12 Dy1 O2 128.35(10) . . ?
O12 Dy1 O2 78.90(10) . 4_565 ?
O12 Dy1 O3 112.59(11) . 4_565 ?
O12 Dy1 C7 95.99(11) . 4_565 ?
C2 O1 Dy1 129.1(3) . . ?
Dy1 O2 Dy1 136.42(12) . 4_666 ?
C7 O2 Dy1 131.9(3) . . ?
C7 O2 Dy1 91.5(2) . 4_666 ?
C7 O3 Dy1 98.2(2) . 4_666 ?
C25 O8 H8 109.5 . . ?
C33 O9 Dy1 133.7(3) . 2_656 ?
C33 O10 Dy1 136.3(3) . 3_666 ?
Dy1 O11 H11A 127.8 . . ?
Dy1 O11 H11B 126.7 . . ?
H11A O11 H11B 104.6 . . ?
Dy1 O12 H12A 131.5 . . ?
Dy1 O12 H12B 123.4 . . ?
H12A O12 H12B 100.4 . . ?
C8 N1 C5 116.6(3) . . ?
C19 N1 C5 118.7(3) . . ?
C19 N1 C8 124.6(3) . . ?
C13 N2 C22 118.4(3) . . ?
C14 N2 C13 124.8(3) . . ?
C14 N2 C22 116.8(3) . . ?
C2 C1 C7 121.9(4) . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 C7 118.1(4) . . ?
O1 C2 C1 122.4(4) . . ?
O1 C2 C3 119.2(4) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 N1 118.0(4) . . ?
C6 C5 N1 121.1(4) . . ?
C6 C5 C4 120.9(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
O2 C7 Dy1 61.9(2) . 4_666 ?
O2 C7 C1 121.9(4) . . ?
O3 C7 Dy1 56.1(2) . 4_666 ?
O3 C7 O2 118.0(4) . . ?
O3 C7 C1 120.1(4) . . ?
C1 C7 Dy1 175.0(3) . 4_666 ?
O4 C8 N1 120.4(4) . . ?
O4 C8 C9 122.3(4) . . ?
N1 C8 C9 117.3(4) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 C20 120.1(4) . . ?
C20 C9 C8 119.9(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 C21 119.7(4) . . ?
C21 C12 C13 119.9(4) . . ?
O6 C13 N2 120.7(4) . . ?
O6 C13 C12 122.6(4) . . ?
N2 C13 C12 116.6(4) . . ?
O7 C14 N2 121.1(4) . . ?
O7 C14 C15 122.1(4) . . ?
N2 C14 C15 116.7(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 C21 120.4(4) . . ?
C21 C15 C14 119.9(4) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 C20 119.9(4) . . ?
C20 C18 C19 120.0(4) . . ?
O5 C19 N1 121.2(4) . . ?
O5 C19 C18 122.2(4) . . ?
N1 C19 C18 116.6(4) . . ?
C9 C20 C18 120.8(4) . . ?
C9 C20 C21 119.5(4) . . ?
C21 C20 C18 119.7(4) . . ?
C15 C21 C12 121.1(4) . . ?
C20 C21 C12 119.8(4) . . ?
C20 C21 C15 119.1(4) . . ?
C23 C22 N2 120.0(4) . . ?
C23 C22 C27 120.6(4) . . ?
C27 C22 N2 119.4(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C33 118.8(4) . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 C33 122.2(4) . . ?
O8 C25 C24 122.7(4) . . ?
O8 C25 C26 116.8(4) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
O9 C33 C24 117.4(4) . . ?
O10 C33 O9 124.3(4) . . ?
O10 C33 C24 118.3(4) . . ?
H13A O13 H13B 105.1 . . ?
H14A O14 H14B 104.5 . . ?
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 2.239(3) . ?
Dy1 O2 2.541(3) 4_565 ?
Dy1 O2 2.428(3) . ?
Dy1 O3 2.416(3) 4_565 ?
Dy1 O9 2.354(3) 2_646 ?
Dy1 O10 2.318(3) 3_666 ?
Dy1 O11 2.361(3) . ?
Dy1 O12 2.384(3) . ?
Dy1 C7 2.880(4) 4_565 ?
O1 C2 1.330(5) . ?
O2 C7 1.291(5) . ?
O3 C7 1.260(5) . ?
O4 C8 1.213(5) . ?
O5 C19 1.215(5) . ?
O6 C13 1.214(5) . ?
O7 C14 1.218(5) . ?
O8 H8 0.8400 . ?
O8 C25 1.361(5) . ?
O9 C33 1.289(5) . ?
O10 C33 1.246(5) . ?
O11 H11A 0.8697 . ?
O11 H11B 0.8693 . ?
O12 H12A 0.8758 . ?
O12 H12B 0.8395 . ?
N1 C5 1.451(5) . ?
N1 C8 1.404(5) . ?
N1 C19 1.403(5) . ?
N2 C13 1.416(5) . ?
N2 C14 1.400(5) . ?
N2 C22 1.449(5) . ?
C1 C2 1.415(6) . ?
C1 C6 1.412(6) . ?
C1 C7 1.486(6) . ?
C2 C3 1.411(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C6 1.368(6) . ?
C6 H6 0.9500 . ?
C8 C9 1.484(6) . ?
C9 C10 1.381(6) . ?
C9 C20 1.404(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 C13 1.479(6) . ?
C12 C21 1.414(6) . ?
C14 C15 1.488(6) . ?
C15 C16 1.381(6) . ?
C15 C21 1.412(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 C19 1.490(6) . ?
C18 C20 1.420(6) . ?
C20 C21 1.412(6) . ?
C22 C23 1.375(6) . ?
C22 C27 1.395(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(6) . ?
C24 C25 1.398(6) . ?
C24 C33 1.484(6) . ?
C25 C26 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9500 . ?
O13 H13A 0.8473 . ?
O13 H13B 0.8566 . ?
O14 H14A 0.8699 . ?
O14 H14B 0.8698 . ?
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 C2 C1 48.7(5) . . . . ?
Dy1 O1 C2 C3 -134.1(3) . . . . ?
Dy1 O2 C7 Dy1 175.4(3) . . . 4_666 ?
Dy1 O2 C7 O3 2.3(4) 4_666 . . . ?
Dy1 O2 C7 O3 177.7(3) . . . . ?
Dy1 O2 C7 C1 -0.7(6) . . . . ?
Dy1 O2 C7 C1 -176.1(4) 4_666 . . . ?
Dy1 O3 C7 O2 -2.4(4) 4_666 . . . ?
Dy1 O3 C7 C1 176.0(3) 4_666 . . . ?
Dy1 O9 C33 O10 66.0(6) 2_656 . . . ?
Dy1 O9 C33 C24 -113.2(4) 2_656 . . . ?
Dy1 O10 C33 O9 14.2(7) 3_666 . . . ?
Dy1 O10 C33 C24 -166.6(3) 3_666 . . . ?
O1 C2 C3 C4 -176.8(4) . . . . ?
O4 C8 C9 C10 5.8(7) . . . . ?
O4 C8 C9 C20 -172.3(4) . . . . ?
O7 C14 C15 C16 4.8(6) . . . . ?
O7 C14 C15 C21 -172.0(4) . . . . ?
O8 C25 C26 C27 -178.4(4) . . . . ?
N1 C5 C6 C1 177.1(4) . . . . ?
N1 C8 C9 C10 -174.4(4) . . . . ?
N1 C8 C9 C20 7.6(6) . . . . ?
N2 C14 C15 C16 -174.6(4) . . . . ?
N2 C14 C15 C21 8.5(6) . . . . ?
N2 C22 C23 C24 -177.9(4) . . . . ?
N2 C22 C27 C26 176.1(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C7 O2 -21.4(6) . . . . ?
C2 C1 C7 O3 160.3(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 N1 -176.8(4) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C5 N1 C8 O4 0.4(6) . . . . ?
C5 N1 C8 C9 -179.4(4) . . . . ?
C5 N1 C19 O5 -7.3(6) . . . . ?
C5 N1 C19 C18 171.8(4) . . . . ?
C6 C1 C2 O1 177.0(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C1 C7 O2 160.9(4) . . . . ?
C6 C1 C7 O3 -17.4(6) . . . . ?
C7 C1 C2 O1 -0.7(6) . . . . ?
C7 C1 C2 C3 -177.9(4) . . . . ?
C7 C1 C6 C5 178.1(4) . . . . ?
C8 N1 C5 C4 77.8(5) . . . . ?
C8 N1 C5 C6 -100.1(5) . . . . ?
C8 N1 C19 O5 177.7(4) . . . . ?
C8 N1 C19 C18 -3.1(6) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C20 C18 -3.0(6) . . . . ?
C8 C9 C20 C21 176.5(4) . . . . ?
C9 C10 C11 C12 2.7(7) . . . . ?
C9 C20 C21 C12 4.2(6) . . . . ?
C9 C20 C21 C15 -174.6(4) . . . . ?
C10 C9 C20 C18 178.9(4) . . . . ?
C10 C9 C20 C21 -1.6(6) . . . . ?
C10 C11 C12 C13 -178.4(4) . . . . ?
C10 C11 C12 C21 -0.1(6) . . . . ?
C11 C12 C13 O6 7.9(6) . . . . ?
C11 C12 C13 N2 -172.9(4) . . . . ?
C11 C12 C21 C15 175.4(4) . . . . ?
C11 C12 C21 C20 -3.3(6) . . . . ?
C13 N2 C14 O7 174.6(4) . . . . ?
C13 N2 C14 C15 -6.0(6) . . . . ?
C13 N2 C22 C23 -57.8(5) . . . . ?
C13 N2 C22 C27 124.2(4) . . . . ?
C13 C12 C21 C15 -6.3(6) . . . . ?
C13 C12 C21 C20 175.0(4) . . . . ?
C14 N2 C13 O6 176.7(4) . . . . ?
C14 N2 C13 C12 -2.4(6) . . . . ?
C14 N2 C22 C23 120.8(4) . . . . ?
C14 N2 C22 C27 -57.2(5) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C14 C15 C21 C12 -2.5(6) . . . . ?
C14 C15 C21 C20 176.2(4) . . . . ?
C15 C16 C17 C18 2.7(6) . . . . ?
C16 C15 C21 C12 -179.3(4) . . . . ?
C16 C15 C21 C20 -0.6(6) . . . . ?
C16 C17 C18 C19 -179.6(4) . . . . ?
C16 C17 C18 C20 1.7(6) . . . . ?
C17 C18 C19 O5 8.2(6) . . . . ?
C17 C18 C19 N1 -171.0(4) . . . . ?
C17 C18 C20 C9 174.0(4) . . . . ?
C17 C18 C20 C21 -5.5(6) . . . . ?
C18 C20 C21 C12 -176.3(4) . . . . ?
C18 C20 C21 C15 5.0(6) . . . . ?
C19 N1 C5 C4 -97.6(5) . . . . ?
C19 N1 C5 C6 84.5(5) . . . . ?
C19 N1 C8 O4 175.5(4) . . . . ?
C19 N1 C8 C9 -4.3(6) . . . . ?
C19 C18 C20 C9 -4.8(6) . . . . ?
C19 C18 C20 C21 175.7(4) . . . . ?
C20 C9 C10 C11 -1.9(6) . . . . ?
C20 C18 C19 O5 -173.0(4) . . . . ?
C20 C18 C19 N1 7.8(6) . . . . ?
C21 C12 C13 O6 -170.4(4) . . . . ?
C21 C12 C13 N2 8.7(6) . . . . ?
C21 C15 C16 C17 -3.3(6) . . . . ?
C22 N2 C13 O6 -4.8(6) . . . . ?
C22 N2 C13 C12 176.0(4) . . . . ?
C22 N2 C14 O7 -3.9(6) . . . . ?
C22 N2 C14 C15 175.5(3) . . . . ?
C22 C23 C24 C25 2.1(6) . . . . ?
C22 C23 C24 C33 -177.7(4) . . . . ?
C23 C22 C27 C26 -2.0(7) . . . . ?
C23 C24 C25 O8 176.5(4) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C23 C24 C33 O9 179.3(4) . . . . ?
C23 C24 C33 O10 0.0(6) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C25 C24 C33 O9 -0.4(6) . . . . ?
C25 C24 C33 O10 -179.7(4) . . . . ?
C25 C26 C27 C22 1.6(7) . . . . ?
C27 C22 C23 C24 0.1(7) . . . . ?
C33 C24 C25 O8 -3.7(7) . . . . ?
C33 C24 C25 C26 177.3(4) . . . . ?
