#------------------------------------------------------------------------------
#$Date: 2021-11-16 12:30:19 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565252.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_1565252
loop_
_publ_author_name
'Zhao, Xiaoqing'
'Zhang, Fenhang'
'Liu, Yajun'
'Zhao, Tianhao'
'Zhao, Hongyan'
'Xiang, Shuo'
'Li, Yunchun'
_publ_section_title
;
 A series of luminescent Lnlll-based coordination polymers: Syntheses,
 structures and luminescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119459
_journal_paper_doi               10.1016/j.ica.2020.119459
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C18 H13 Cl3 Dy N3 O8'
_chemical_formula_sum            'C18 H13 Cl3 Dy N3 O8'
_chemical_formula_weight         668.16
_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     iterative
_cell_angle_alpha                112.086(7)
_cell_angle_beta                 112.658(5)
_cell_angle_gamma                91.941(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6545(6)
_cell_length_b                   11.6390(9)
_cell_length_c                   11.9233(6)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.9580
_cell_measurement_theta_min      3.4950
_cell_volume                     1120.37(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   53.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   24.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   26.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega    0.00   86.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000  -60.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0041037000
_diffrn_orient_matrix_UB_12      0.0649661000
_diffrn_orient_matrix_UB_13      0.0215513000
_diffrn_orient_matrix_UB_21      0.0264988000
_diffrn_orient_matrix_UB_22      0.0067156000
_diffrn_orient_matrix_UB_23      0.0669466000
_diffrn_orient_matrix_UB_31      0.0768683000
_diffrn_orient_matrix_UB_32      0.0160401000
_diffrn_orient_matrix_UB_33      0.0104314000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0452
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.797
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       needle
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6113
_reflns_number_total             6904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-504-119459.cif
_cod_data_source_block           170228_s2_zxq_8
_cod_original_cell_volume        1120.37(14)
_cod_database_code               1565252
_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   0.521
_shelx_estimated_absorpt_t_min   0.455
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5897(10)
 0.4103(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C16(H16),
 C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.24889(3) 1.01130(3) 0.50748(3) 0.01702(13) Uani 1 1 d . . . . .
Cl1 Cl -0.0939(4) 1.5120(3) 0.2725(3) 0.0764(9) Uani 1 1 d . . . . .
Cl2 Cl -0.4097(3) 0.4184(2) -0.1586(2) 0.0647(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4915(3) 0.7653(3) -0.1408(2) 0.0648(8) Uani 1 1 d . . . . .
C1 C 0.0787(12) 1.4910(9) 0.3744(9) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.0837(11) 1.3783(8) 0.3859(9) 0.037(2) Uani 1 1 d . . . . .
H2 H -0.0053 1.3123 0.3385 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2213(10) 1.3633(7) 0.4681(8) 0.0341(19) Uani 1 1 d . . . . .
C4 C 0.3469(12) 1.4641(9) 0.5341(10) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.4440 1.4579 0.5919 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3286(16) 1.5716(9) 0.5147(11) 0.069(4) Uani 1 1 d . . . . .
H5 H 0.4152 1.6398 0.5617 0.083 Uiso 1 1 calc R . . . .
C6 C 0.2380(9) 1.2422(7) 0.4851(7) 0.0257(16) Uani 1 1 d . . . . .
C7 C -0.2608(10) 0.5528(8) -0.0555(8) 0.040(2) Uani 1 1 d . . . . .
C8 C -0.2588(8) 0.6365(7) 0.0617(7) 0.0288(17) Uani 1 1 d . . . . .
H8 H -0.3398 0.6256 0.0856 0.035 Uiso 1 1 calc R . . . .
C9 C -0.1355(8) 0.7377(7) 0.1446(7) 0.0245(16) Uani 1 1 d . . . . .
C10 C -0.0260(11) 0.7493(9) 0.1021(9) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.0610 0.8175 0.1559 0.062 Uiso 1 1 calc R . . . .
C11 C -0.0437(13) 0.6595(12) -0.0216(10) 0.084(5) Uani 1 1 d . . . . .
H11 H 0.0330 0.6694 -0.0507 0.101 Uiso 1 1 calc R . . . .
C12 C -0.1217(8) 0.8314(7) 0.2779(7) 0.0213(15) Uani 1 1 d . . . . .
C13 C 0.3857(9) 0.8504(8) -0.0609(7) 0.0332(19) Uani 1 1 d . . . . .
C14 C 0.4270(9) 0.8726(8) 0.0711(7) 0.0296(18) Uani 1 1 d . . . . .
H14 H 0.5121 0.8445 0.1187 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3402(8) 0.9368(7) 0.1302(7) 0.0240(16) Uani 1 1 d . . . . .
C16 C 0.2166(9) 0.9752(9) 0.0555(8) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.1530 1.0184 0.0938 0.049 Uiso 1 1 calc R . . . .
C17 C 0.1875(11) 0.9494(10) -0.0762(8) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.1040 0.9770 -0.1265 0.059 Uiso 1 1 calc R . . . .
C18 C 0.3756(8) 0.9650(7) 0.2748(7) 0.0207(15) Uani 1 1 d . . . . .
N1 N 0.1979(12) 1.5876(7) 0.4345(9) 0.058(3) Uani 1 1 d . . . . .
N2 N -0.1604(10) 0.5610(9) -0.1017(8) 0.066(3) Uani 1 1 d . . . . .
N3 N 0.2725(9) 0.8874(8) -0.1341(7) 0.0448(19) Uani 1 1 d . . . . .
O1 O 0.1152(6) 1.1621(5) 0.4392(5) 0.0276(12) Uani 1 1 d . . . . .
O2 O 0.3662(6) 1.2234(5) 0.5419(5) 0.0294(12) Uani 1 1 d . . . . .
O3 O 0.0072(5) 0.8986(5) 0.3633(5) 0.0240(11) Uani 1 1 d . . . . .
O4 O -0.2425(6) 0.8372(5) 0.2942(5) 0.0291(12) Uani 1 1 d . . . . .
O5 O 0.2716(5) 0.9920(5) 0.3107(5) 0.0247(11) Uani 1 1 d . . . . .
O6 O 0.5053(6) 0.9565(6) 0.3453(5) 0.0328(13) Uani 1 1 d . . . . .
O7 O 0.3084(6) 0.8074(5) 0.4179(5) 0.0347(13) Uani 1 1 d . . . . .
H7A H 0.3762 0.8140 0.3904 0.052 Uiso 1 1 d GR . . . .
H7B H 0.2276 0.7557 0.3527 0.052 Uiso 1 1 d GR . . . .
O8 O 0.1878(6) 0.8876(5) 0.6097(5) 0.0279(12) Uani 1 1 d . . . . .
H8A H 0.2142 0.8161 0.5836 0.042 Uiso 1 1 d GR . . . .
H8B H 0.0908 0.8743 0.5873 0.042 Uiso 1 1 d GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Dy1 O2 53.08(16) . .
O3 Dy1 O1 75.84(18) . .
O3 Dy1 O2 127.27(17) . .
O3 Dy1 O4 108.42(17) . 2_576
O3 Dy1 O5 84.20(16) . .
O3 Dy1 O7 81.46(19) . .
O3 Dy1 O8 74.96(17) . .
O4 Dy1 O1 75.24(18) 2_576 .
O4 Dy1 O2 73.39(17) 2_576 .
O4 Dy1 O7 142.07(19) 2_576 .
O4 Dy1 O8 75.27(18) 2_576 .
O5 Dy1 O1 73.84(17) . .
O5 Dy1 O2 71.03(17) . .
O5 Dy1 O4 142.35(18) . 2_576
O5 Dy1 O7 73.52(17) . .
O5 Dy1 O8 141.99(18) . .
O6 Dy1 O1 128.5(2) 2_676 .
O6 Dy1 O2 76.75(19) 2_676 .
O6 Dy1 O3 155.7(2) 2_676 .
O6 Dy1 O4 80.29(18) 2_676 2_576
O6 Dy1 O5 102.90(17) 2_676 .
O6 Dy1 O7 78.4(2) 2_676 .
O6 Dy1 O8 85.88(18) 2_676 .
O7 Dy1 O1 141.70(19) . .
O7 Dy1 O2 130.22(17) . .
O8 Dy1 O1 128.68(16) . .
O8 Dy1 O2 146.22(17) . .
O8 Dy1 O7 72.22(17) . .
C2 C1 Cl1 118.8(9) . .
N1 C1 Cl1 116.0(7) . .
N1 C1 C2 125.2(10) . .
C1 C2 H2 120.9 . .
C1 C2 C3 118.1(9) . .
C3 C2 H2 120.9 . .
C2 C3 C4 117.7(8) . .
C2 C3 C6 121.8(8) . .
C4 C3 C6 120.5(8) . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.1(10) . .
C5 C4 H4 120.5 . .
C4 C5 H5 117.8 . .
N1 C5 C4 124.4(10) . .
N1 C5 H5 117.8 . .
O1 C6 C3 117.0(7) . .
O2 C6 C3 120.5(7) . .
O2 C6 O1 122.4(7) . .
C8 C7 Cl2 119.3(7) . .
N2 C7 Cl2 114.2(6) . .
N2 C7 C8 126.5(8) . .
C7 C8 H8 121.0 . .
C7 C8 C9 118.1(7) . .
C9 C8 H8 121.0 . .
C8 C9 C12 121.3(6) . .
C10 C9 C8 117.7(7) . .
C10 C9 C12 121.0(7) . .
C9 C10 H10 120.7 . .
C9 C10 C11 118.7(8) . .
C11 C10 H10 120.7 . .
C10 C11 H11 117.8 . .
N2 C11 C10 124.3(9) . .
N2 C11 H11 117.8 . .
O3 C12 C9 118.3(6) . .
O3 C12 O4 124.7(6) . .
O4 C12 C9 116.9(6) . .
C14 C13 Cl3 118.2(6) . .
N3 C13 Cl3 115.6(6) . .
N3 C13 C14 126.2(7) . .
C13 C14 H14 121.5 . .
C15 C14 C13 117.0(8) . .
C15 C14 H14 121.5 . .
C14 C15 C16 119.0(7) . .
C14 C15 C18 121.0(7) . .
C16 C15 C18 120.0(6) . .
C15 C16 H16 120.5 . .
C17 C16 C15 119.0(7) . .
C17 C16 H16 120.5 . .
C16 C17 H17 118.9 . .
N3 C17 C16 122.3(8) . .
N3 C17 H17 118.9 . .
O5 C18 C15 117.1(6) . .
O5 C18 O6 126.2(6) . .
O6 C18 C15 116.7(6) . .
C5 N1 C1 115.5(8) . .
C7 N2 C11 114.6(8) . .
C13 N3 C17 116.6(7) . .
C6 O1 Dy1 93.7(4) . .
C6 O2 Dy1 90.8(4) . .
C12 O3 Dy1 175.5(5) . .
C12 O4 Dy1 122.3(4) . 2_576
C18 O5 Dy1 131.2(5) . .
C18 O6 Dy1 167.2(5) . 2_676
Dy1 O7 H7A 109.3 . .
Dy1 O7 H7B 109.3 . .
H7A O7 H7B 109.4 . .
Dy1 O8 H8A 109.6 . .
Dy1 O8 H8B 110.1 . .
H8A O8 H8B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.414(5) .
Dy1 O2 2.497(5) .
Dy1 O3 2.264(5) .
Dy1 O4 2.385(4) 2_576
Dy1 O5 2.368(4) .
Dy1 O6 2.256(5) 2_676
Dy1 O7 2.400(5) .
Dy1 O8 2.392(5) .
Cl1 C1 1.733(10) .
Cl2 C7 1.750(8) .
Cl3 C13 1.744(8) .
C1 C2 1.370(12) .
C1 N1 1.332(13) .
C2 H2 0.9500 .
C2 C3 1.378(12) .
C3 C4 1.393(12) .
C3 C6 1.503(10) .
C4 H4 0.9500 .
C4 C5 1.361(14) .
C5 H5 0.9500 .
C5 N1 1.327(14) .
C6 O1 1.271(8) .
C6 O2 1.234(9) .
C7 C8 1.362(10) .
C7 N2 1.303(11) .
C8 H8 0.9500 .
C8 C9 1.380(10) .
C9 C10 1.360(11) .
C9 C12 1.502(9) .
C10 H10 0.9500 .
C10 C11 1.390(12) .
C11 H11 0.9500 .
C11 N2 1.325(13) .
C12 O3 1.247(8) .
C12 O4 1.254(8) .
C13 C14 1.381(9) .
C13 N3 1.312(10) .
C14 H14 0.9500 .
C14 C15 1.363(10) .
C15 C16 1.391(10) .
C15 C18 1.520(9) .
C16 H16 0.9500 .
C16 C17 1.390(11) .
C17 H17 0.9500 .
C17 N3 1.333(11) .
C18 O5 1.241(8) .
C18 O6 1.243(8) .
O4 Dy1 2.385(4) 2_576
O6 Dy1 2.256(5) 2_676
O7 H7A 0.8508 .
O7 H7B 0.8504 .
O8 H8A 0.8581 .
O8 H8B 0.8591 .
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
Cl1 C1 C2 C3 -179.5(6) . . . .
Cl1 C1 N1 C5 178.5(7) . . . .
Cl2 C7 C8 C9 176.3(6) . . . .
Cl2 C7 N2 C11 -177.2(10) . . . .
Cl3 C13 C14 C15 -178.5(6) . . . .
Cl3 C13 N3 C17 178.2(7) . . . .
C1 C2 C3 C4 -0.1(12) . . . .
C1 C2 C3 C6 -179.0(7) . . . .
C2 C1 N1 C5 -2.5(14) . . . .
C2 C3 C4 C5 -0.1(14) . . . .
C2 C3 C6 O1 -11.7(11) . . . .
C2 C3 C6 O2 168.6(7) . . . .
C3 C4 C5 N1 -1.0(17) . . . .
C3 C6 O1 Dy1 179.8(5) . . . .
C3 C6 O2 Dy1 -179.8(6) . . . .
C4 C3 C6 O1 169.4(7) . . . .
C4 C3 C6 O2 -10.2(11) . . . .
C4 C5 N1 C1 2.2(16) . . . .
C6 C3 C4 C5 178.8(9) . . . .
C7 C8 C9 C10 1.8(12) . . . .
C7 C8 C9 C12 -177.6(7) . . . .
C8 C7 N2 C11 2.5(17) . . . .
C8 C9 C10 C11 0.0(15) . . . .
C8 C9 C12 O3 160.6(7) . . . .
C8 C9 C12 O4 -20.3(10) . . . .
C9 C10 C11 N2 -1(2) . . . .
C9 C12 O4 Dy1 -175.8(5) . . . 2_576
C10 C9 C12 O3 -18.9(11) . . . .
C10 C9 C12 O4 160.2(8) . . . .
C10 C11 N2 C7 -0.3(19) . . . .
C12 C9 C10 C11 179.5(9) . . . .
C13 C14 C15 C16 0.2(12) . . . .
C13 C14 C15 C18 179.5(7) . . . .
C14 C13 N3 C17 -1.8(14) . . . .
C14 C15 C16 C17 -1.4(13) . . . .
C14 C15 C18 O5 -161.1(7) . . . .
C14 C15 C18 O6 17.5(11) . . . .
C15 C16 C17 N3 1.0(14) . . . .
C15 C18 O5 Dy1 168.9(5) . . . .
C15 C18 O6 Dy1 104(2) . . . 2_676
C16 C15 C18 O5 18.1(11) . . . .
C16 C15 C18 O6 -163.2(8) . . . .
C16 C17 N3 C13 0.5(14) . . . .
C18 C15 C16 C17 179.3(8) . . . .
N1 C1 C2 C3 1.5(14) . . . .
N2 C7 C8 C9 -3.4(14) . . . .
N3 C13 C14 C15 1.5(13) . . . .
O1 C6 O2 Dy1 0.6(7) . . . .
O2 C6 O1 Dy1 -0.6(7) . . . .
O3 C12 O4 Dy1 3.2(10) . . . 2_576
O5 C18 O6 Dy1 -78(2) . . . 2_676
O6 C18 O5 Dy1 -9.7(11) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5897(10)
2 0.4103(10)
