#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:33:26 +0200 (dom 06 de sep de 2020) $
#$Revision: 256011 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/69/7126935.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_7126935
loop_
_publ_author_name
'Benmansour, Samia'
'Hernández-Paredes, Antonio'
'Mondal, Arpan'
'López Martínez, Gustavo'
'Canet-Ferrer, Josep'
'Konar, Sanjit'
'Gómez-García, Carlos J'
_publ_section_title
;
 Slow relaxation of the magnetization, reversible solvent exchange and
 luminescence in 2D anilato-based frameworks.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9862
_journal_page_last               9865
_journal_paper_doi               10.1039/d0cc03964k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C18 H21 Br3 Dy N3 O9'
_chemical_formula_sum            'C18 H21 Br3 Dy N3 O9'
_chemical_formula_weight         825.61
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.859(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0215(5)
_cell_length_b                   13.4454(6)
_cell_length_c                   19.4727(9)
_cell_measurement_reflns_used    3968
_cell_measurement_temperature    119.7(9)
_cell_measurement_theta_max      24.9360
_cell_measurement_theta_min      3.6440
_cell_volume                     2610.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.7(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -35.00   1.00   37.50    --  -14.89-178.00 -60.00   56
  2  ω    -59.00  58.00   1.00   37.50    --  -14.89  19.00-180.00  117
  3  ω    -87.00  11.00   1.00   37.50    --  -14.89 -38.00 150.00   98
  4  ω    -20.00   5.00   1.00   37.50    --  -14.89 -99.00  60.00   25
  5  ω    -36.00  34.00   1.00   37.50    --  -14.89  57.00 -90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0578723000
_diffrn_orient_matrix_UB_12      -0.0306635000
_diffrn_orient_matrix_UB_13      -0.0039786000
_diffrn_orient_matrix_UB_21      0.0008631000
_diffrn_orient_matrix_UB_22      -0.0031896000
_diffrn_orient_matrix_UB_23      0.0364019000
_diffrn_orient_matrix_UB_31      -0.0413881000
_diffrn_orient_matrix_UB_32      0.0428048000
_diffrn_orient_matrix_UB_33      -0.0001477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17018
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         3.431
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.364
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0662
_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)+(0.0711P)²+39.7467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3575
_reflns_number_total             4602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03964k2.cif
_cod_data_source_block           crys333a
_cod_depositor_comments
'Adding full bibliography for 7126934--7126936.cif.'
_cod_database_code               7126935
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.753
_shelx_estimated_absorpt_t_min   0.442
_reflns_odcompleteness_completeness 86.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11D-C13D \\sim N1D-C2D \\sim N21D-C22D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1D) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.0004 and sigma for terminal atoms of 0.0008
Uanis(O12) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(C2D) \\sim Ueq, Uanis(C3D) \\sim Ueq: with sigma of 0.0004 and sigma for
terminal atoms of 0.0008
Uanis(C12D) \\sim Ueq, Uanis(C13D) \\sim Ueq: with sigma of 0.0004 and sigma
for terminal atoms of 0.0008
Uanis(C22D) \\sim Ueq, Uanis(C23D) \\sim Ueq: with sigma of 0.0004 and sigma
for terminal atoms of 0.0008
Uanis(C4) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(C1) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(C11D) \\sim Ueq, Uanis(C21D) \\sim Ueq: with sigma of 0.0004 and sigma
for terminal atoms of 0.0008
Uanis(C1D) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(N1D) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(O21D) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(N21D) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
4.a Me refined with riding coordinates:
 C2D(H2DA,H2DB,H2DC), C3D(H3DA,H3DB,H3DC), C12D(H12A,H12B,H12C), C13D(H13A,
 H13B,H13C), C23D(H23A,H23B,H23C)
4.b Aromatic/amide H refined with riding coordinates:
 C1D(H1D), C11D(H11D), C21D(H21D)
4.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
4.d Idealised Me refined as rotating group:
 C22D(H22A,H22B,H22C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop usin paratone oil'
_olex2_submission_original_sample_id AH188
_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 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.724
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 0.70067(6) 0.27997(4) 0.38566(3) 0.0144(2) Uani 1 1 d . . . . .
O2 O 0.5961(8) 0.1570(6) 0.3097(4) 0.0170(18) Uani 1 1 d . . . . .
O3 O 0.8519(8) 0.1568(6) 0.3434(4) 0.021(2) Uani 1 1 d . . . . .
O12 O 0.6570(8) 0.4540(6) 0.4001(4) 0.0142(17) Uani 1 1 d . U . . .
O1D O 0.6891(8) 0.1314(6) 0.4548(4) 0.023(2) Uani 1 1 d . U . . .
O11D O 0.8949(8) 0.2976(6) 0.4639(4) 0.021(2) Uani 1 1 d . . . . .
O21D O 0.4583(8) 0.2880(6) 0.3833(4) 0.0207(19) Uani 1 1 d . U . . .
C1 C 0.6054(5) 0.0159(6) 0.2401(4) 0.017(3) Uani 1 1 d . U . . .
C2 C 0.6643(7) 0.0876(5) 0.2849(4) 0.019(3) Uani 1 1 d G . . . .
C3 C 0.7998(7) 0.0813(5) 0.3082(4) 0.018(3) Uani 1 1 d G . . . .
C4 C 0.8765(5) 0.0033(6) 0.2867(4) 0.020(3) Uani 1 1 d G U . . .
C5 C 0.8177(7) -0.0684(5) 0.2419(4) 0.015(2) Uani 1 1 d G U . . .
C6 C 0.6821(7) -0.0621(5) 0.2186(4) 0.019(3) Uani 1 1 d G . . . .
Br1 Br 0.41395(13) 0.03071(10) 0.20740(7) 0.0265(3) Uani 1 1 d . . . . .
Br4 Br 1.06664(13) -0.00648(10) 0.31649(8) 0.0292(4) Uani 1 1 d . . . . .
O5 O 0.8799(8) -0.1469(6) 0.2244(4) 0.0195(19) Uani 1 1 d . . . . .
O6 O 0.6321(8) -0.1248(6) 0.1709(4) 0.0173(18) Uani 1 1 d . . . . .
C11 C 0.5162(12) 0.5711(9) 0.4465(6) 0.016(2) Uani 1 1 d . U . . .
Br11 Br 0.53221(15) 0.66503(10) 0.37457(7) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.5832(13) 0.4801(9) 0.4435(6) 0.018(3) Uani 1 1 d . . . . .
C16 C 0.4333(12) 0.5963(9) 0.4975(6) 0.016(3) Uani 1 1 d . . . . .
O16 O 0.3690(9) 0.6739(6) 0.5022(4) 0.0187(19) Uani 1 1 d . . . . .
C1D C 0.6469(13) 0.1124(10) 0.5106(7) 0.026(3) Uani 1 1 d . U . . .
H1D H 0.608396 0.164851 0.534630 0.031 Uiso 1 1 calc R . . . .
N1D N 0.6523(11) 0.0211(8) 0.5392(6) 0.028(3) Uani 1 1 d D U . . .
C2D C 0.7104(17) -0.0620(12) 0.5052(8) 0.046(4) Uani 1 1 d D U . . .
H2DA H 0.705704 -0.121975 0.533408 0.069 Uiso 1 1 calc R . . . .
H2DB H 0.660380 -0.072758 0.459887 0.069 Uiso 1 1 calc R . . . .
H2DC H 0.804317 -0.047261 0.499294 0.069 Uiso 1 1 calc R . . . .
C3D C 0.6000(16) 0.0032(12) 0.6053(8) 0.042(4) Uani 1 1 d . U . . .
H3DA H 0.612498 -0.067003 0.617992 0.063 Uiso 1 1 calc R . . . .
H3DB H 0.648218 0.044973 0.640889 0.063 Uiso 1 1 calc R . . . .
H3DC H 0.504257 0.019491 0.601504 0.063 Uiso 1 1 calc R . . . .
C11D C 0.9438(13) 0.2595(10) 0.5171(7) 0.025(3) Uani 1 1 d . U . . .
H11D H 0.909286 0.196400 0.528347 0.030 Uiso 1 1 calc R . . . .
N11D N 1.0393(11) 0.2965(8) 0.5607(5) 0.025(3) Uani 1 1 d D . . . .
C12D C 1.0897(17) 0.2462(13) 0.6234(8) 0.046(4) Uani 1 1 d . U . . .
H12A H 1.160372 0.286512 0.648353 0.069 Uiso 1 1 calc R . . . .
H12B H 1.016428 0.236634 0.652513 0.069 Uiso 1 1 calc R . . . .
H12C H 1.126406 0.181413 0.612136 0.069 Uiso 1 1 calc R . . . .
C13D C 1.0954(15) 0.3954(10) 0.5493(8) 0.033(3) Uani 1 1 d D U . . .
H13A H 1.165251 0.410672 0.586778 0.050 Uiso 1 1 calc R . . . .
H13B H 1.134375 0.396009 0.505145 0.050 Uiso 1 1 calc R . . . .
H13C H 1.024089 0.445338 0.548404 0.050 Uiso 1 1 calc R . . . .
C21D C 0.3762(12) 0.2783(9) 0.3310(6) 0.019(3) Uani 1 1 d . U . . .
H21D H 0.411827 0.270401 0.287901 0.023 Uiso 1 1 calc R . . . .
N21D N 0.2462(10) 0.2782(8) 0.3303(5) 0.022(2) Uani 1 1 d D U . . .
C22D C 0.1799(16) 0.2882(12) 0.3927(7) 0.041(4) Uani 1 1 d D U . . .
H22A H 0.139113 0.224484 0.403368 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.109975 0.339226 0.385874 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.245656 0.307548 0.431091 0.062 Uiso 1 1 calc GR . . . .
C23D C 0.1573(15) 0.2615(11) 0.2670(7) 0.034(3) Uani 1 1 d . U . . .
H23A H 0.063776 0.264275 0.277373 0.051 Uiso 1 1 calc R . . . .
H23B H 0.172922 0.313031 0.233122 0.051 Uiso 1 1 calc R . . . .
H23C H 0.175798 0.195963 0.248040 0.051 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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
O2 Dy1 O3 64.6(3) . . ?
O2 Dy1 O12 132.3(3) . . ?
O2 Dy1 O1D 74.3(3) . . ?
O2 Dy1 O21D 69.1(3) . . ?
O2 Dy1 O5 69.4(3) . 2_655 ?
O2 Dy1 O6 111.1(3) . 2_655 ?
O2 Dy1 O16 125.6(3) . 3_666 ?
O3 Dy1 O6 74.2(3) . 2_655 ?
O12 Dy1 O3 145.7(3) . . ?
O12 Dy1 O1D 136.1(3) . . ?
O12 Dy1 O21D 76.4(3) . . ?
O12 Dy1 O5 70.1(3) . 2_655 ?
O12 Dy1 O6 71.7(3) . 2_655 ?
O12 Dy1 O16 64.9(3) . 3_666 ?
O1D Dy1 O3 72.2(3) . . ?
O1D Dy1 O21D 86.7(3) . . ?
O1D Dy1 O5 142.9(3) . 2_655 ?
O1D Dy1 O6 138.9(3) . 2_655 ?
O1D Dy1 O16 71.2(3) . 3_666 ?
O11D Dy1 O2 138.7(3) . . ?
O11D Dy1 O3 77.6(3) . . ?
O11D Dy1 O12 88.6(3) . . ?
O11D Dy1 O1D 78.9(3) . . ?
O11D Dy1 O21D 140.0(3) . . ?
O11D Dy1 O5 135.2(3) . 2_655 ?
O11D Dy1 O6 71.4(3) . 2_655 ?
O11D Dy1 O16 71.9(3) . 3_666 ?
O21D Dy1 O3 132.6(3) . . ?
O21D Dy1 O6 134.1(3) . 2_655 ?
O21D Dy1 O16 68.2(3) . 3_666 ?
O5 Dy1 O3 98.0(3) 2_655 . ?
O5 Dy1 O21D 73.9(3) 2_655 . ?
O5 Dy1 O6 64.7(3) 2_655 2_655 ?
O5 Dy1 O16 126.1(3) 2_655 3_666 ?
O16 Dy1 O3 135.9(3) 3_666 . ?
O16 Dy1 O6 122.6(3) 3_666 2_655 ?
C2 O2 Dy1 121.4(6) . . ?
C3 O3 Dy1 118.4(6) . . ?
C12 O12 Dy1 119.2(7) . . ?
C1D O1D Dy1 134.6(9) . . ?
C11D O11D Dy1 138.1(9) . . ?
C21D O21D Dy1 125.8(8) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Br1 118.0(4) . . ?
C6 C1 Br1 122.0(4) . . ?
O2 C2 C1 122.3(6) . . ?
O2 C2 C3 117.6(6) . . ?
C3 C2 C1 120.0 . . ?
O3 C3 C2 116.7(6) . . ?
O3 C3 C4 122.8(6) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 Br4 121.2(4) . . ?
C5 C4 Br4 118.8(4) . . ?
C6 C5 C4 120.0 . . ?
O5 C5 C4 123.2(6) . . ?
O5 C5 C6 116.5(6) . . ?
C5 C6 C1 120.0 . . ?
O6 C6 C1 120.9(6) . . ?
O6 C6 C5 118.7(6) . . ?
C5 O5 Dy1 116.1(6) . 2_645 ?
C6 O6 Dy1 115.0(5) . 2_645 ?
C12 C11 Br11 118.2(9) . . ?
C16 C11 Br11 117.5(9) . . ?
C16 C11 C12 124.2(11) . . ?
O12 C12 C11 127.0(11) . . ?
O12 C12 C16 115.8(10) . 3_666 ?
C11 C12 C16 117.2(10) . 3_666 ?
C11 C16 C12 118.6(11) . 3_666 ?
O16 C16 C11 127.5(11) . . ?
O16 C16 C12 113.9(10) . 3_666 ?
C16 O16 Dy1 118.7(7) . 3_666 ?
O1D C1D H1D 118.3 . . ?
O1D C1D N1D 123.4(13) . . ?
N1D C1D H1D 118.3 . . ?
C1D N1D C2D 120.9(12) . . ?
C1D N1D C3D 120.9(12) . . ?
C2D N1D C3D 118.2(12) . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
O11D C11D H11D 116.7 . . ?
O11D C11D N11D 126.7(13) . . ?
N11D C11D H11D 116.7 . . ?
C11D N11D C12D 122.7(12) . . ?
C11D N11D C13D 120.8(11) . . ?
C12D N11D C13D 116.5(11) . . ?
N11D C12D H12A 109.5 . . ?
N11D C12D H12B 109.5 . . ?
N11D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N11D C13D H13A 109.5 . . ?
N11D C13D H13B 109.5 . . ?
N11D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
O21D C21D H21D 117.2 . . ?
O21D C21D N21D 125.7(12) . . ?
N21D C21D H21D 117.2 . . ?
C21D N21D C22D 122.4(12) . . ?
C21D N21D C23D 122.1(11) . . ?
C23D N21D C22D 115.4(11) . . ?
N21D C22D H22A 109.5 . . ?
N21D C22D H22B 109.5 . . ?
N21D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N21D C23D H23A 109.5 . . ?
N21D C23D H23B 109.5 . . ?
N21D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 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 O2 2.387(8) . ?
Dy1 O3 2.443(8) . ?
Dy1 O12 2.402(8) . ?
Dy1 O1D 2.419(9) . ?
Dy1 O11D 2.357(8) . ?
Dy1 O21D 2.427(8) . ?
Dy1 O5 2.420(8) 2_655 ?
Dy1 O6 2.456(8) 2_655 ?
Dy1 O16 2.440(8) 3_666 ?
O2 C2 1.280(9) . ?
O3 C3 1.305(9) . ?
O12 C12 1.231(14) . ?
O1D C1D 1.232(15) . ?
O11D C11D 1.214(15) . ?
O21D C21D 1.248(14) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 Br1 1.969(5) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 Br4 1.939(5) . ?
C5 C6 1.3900 . ?
C5 O5 1.289(9) . ?
C6 O6 1.317(9) . ?
C11 Br11 1.905(12) . ?
C11 C12 1.400(17) . ?
C11 C16 1.399(16) . ?
C12 C16 1.562(16) 3_666 ?
C16 O16 1.235(14) . ?
C1D H1D 0.9500 . ?
C1D N1D 1.347(17) . ?
N1D C2D 1.451(14) . ?
N1D C3D 1.458(18) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C11D H11D 0.9500 . ?
C11D N11D 1.311(17) . ?
N11D C12D 1.442(19) . ?
N11D C13D 1.469(14) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
C21D H21D 0.9500 . ?
C21D N21D 1.302(16) . ?
N21D C22D 1.450(14) . ?
N21D C23D 1.463(18) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
