#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:34:17 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705229.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_7705229
loop_
_publ_author_name
'Li, Meng-Hua'
'Lv, Shu-Li'
'You, Ming-Hua'
'Lin, Mei-Jin'
_publ_section_title
;
 Three-component D-A hybrid heterostructures with enhanced photochromic,
 photomodulated luminescence and selective anion-sensing properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13083
_journal_page_last               13089
_journal_paper_doi               10.1039/d0dt02390f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H20 Dy N2 O8, C6 Co N6, H2 O'
_chemical_formula_sum            'C20 H22 Co Dy N8 O9'
_chemical_formula_weight         739.88
_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             2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.279(5)
_cell_length_b                   11.3714(10)
_cell_length_c                   21.267(4)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7470
_cell_measurement_theta_min      1.9250
_cell_volume                     5755(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   6.00   0.50   10.00    --    5.00  28.00 -43.00   74
  2  ω    -18.00  15.00   0.50   10.00    --    5.00  55.00-150.00   66
  3  ω      5.00  31.00   0.50   10.00    --   -9.60  43.00 150.00   52
  4  ω     34.00  59.00   0.50   10.00    --   -9.60  43.00 150.00   50
  5  ω    -99.00  -8.00   0.50   10.00    --   -9.60  43.00 150.00  182
  6  ω    -94.00  75.00   0.50   10.00    --   -9.60  55.00-120.00  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246652000
_diffrn_orient_matrix_UB_12      0.0201527000
_diffrn_orient_matrix_UB_13      -0.0080670000
_diffrn_orient_matrix_UB_21      0.0164846000
_diffrn_orient_matrix_UB_22      0.0208223000
_diffrn_orient_matrix_UB_23      0.0412604000
_diffrn_orient_matrix_UB_31      0.0027451000
_diffrn_orient_matrix_UB_32      0.0552793000
_diffrn_orient_matrix_UB_33      -0.0123254000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.085
_refine_diff_density_min         -3.583
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0667
_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)+(0.1880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3784
_reflns_number_total             5090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02390f2.cif
_cod_data_source_block           co-dy-3
_cod_depositor_comments
'Adding full bibliography for 7705227--7705229.cif.'
_cod_original_cell_volume        5756(2)
_cod_database_code               7705229
_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   0.680
_shelx_estimated_absorpt_t_min   0.489
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy3-H7a \\sim Dy3-H7b
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O7(H7a,H7b), O9(H9a,H9b)
4.b Rotating group:
 O5(H5a,H5b), O8(H8a,H8b), O2(H2a,H2b)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2c,H2d), C13(H13a,H13b)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C11(H11), C9(H9), C10(H10), C7(H7), C3(H3), C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.110
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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
Dy3 Dy 0.57522(2) 0.05202(4) 0.51079(3) 0.0355(3) Uani 1 1 d D . . . .
Co02 Co 0.36184(6) 0.47535(14) 0.21329(8) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.3989(3) 0.0346(7) 0.3661(5) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.0656(3) -0.1367(8) -0.0126(5) 0.037(2) Uani 1 1 d . . . . .
O7 O 0.6549(3) 0.1687(8) 0.6145(5) 0.053(2) Uani 1 1 d G . . . .
H7A H 0.641153 0.226718 0.621319 0.079 Uiso 1 1 d DG U . . .
H7B H 0.666053 0.197921 0.590557 0.079 Uiso 1 1 d DG U . . .
O5 O 0.5684(3) 0.2376(9) 0.4499(6) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.535083 0.245679 0.401525 0.113 Uiso 1 1 d R U . . .
H5B H 0.590832 0.239104 0.438759 0.113 Uiso 1 1 d R U . . .
O1 O -0.0448(3) -0.3196(8) -0.0611(5) 0.057(2) Uani 1 1 d . . . . .
O8 O 0.6589(4) -0.0574(8) 0.5706(6) 0.061(2) Uani 1 1 d . . . . .
H8A H 0.683517 -0.013254 0.575138 0.091 Uiso 1 1 d R U . . .
H8B H 0.652387 -0.113166 0.537292 0.091 Uiso 1 1 d R U . . .
N7 N 0.3459(4) -0.0010(9) 0.2031(5) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.3526(4) 0.6248(10) 0.3225(6) 0.059(3) Uani 1 1 d . . . . .
C19 C 0.3567(4) 0.5662(9) 0.2820(6) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.0379(3) -0.3601(8) -0.0287(5) 0.057(2) Uani 1 1 d . . . . .
O9 O 0.7317(4) -0.0986(12) 0.7309(7) 0.081(3) Uani 1 1 d G . . . .
H9A H 0.716876 -0.052224 0.690136 0.122 Uiso 1 1 d G U . . .
H9B H 0.728770 -0.069121 0.764701 0.122 Uiso 1 1 d G U . . .
C8 C 0.2348(4) -0.0598(9) 0.1059(6) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.1753(4) -0.0896(10) 0.0626(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.0003(4) -0.2941(10) -0.0448(6) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.4806(3) 0.0750(9) 0.3989(5) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.1616(4) -0.1360(12) 0.1076(6) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.189628 -0.151502 0.163638 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2498(5) 0.0385(10) 0.0892(7) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.222612 0.085826 0.044644 0.056 Uiso 1 1 calc R U . . .
N3 N 0.4706(5) 0.3713(14) 0.3666(7) 0.085(4) Uani 1 1 d . . . . .
O2 O 0.5733(5) 0.0070(10) 0.4008(6) 0.080(3) Uani 1 1 d . . . . .
H2A H 0.568748 0.059876 0.362081 0.120 Uiso 1 1 d R U . . .
H2B H 0.577017 -0.068342 0.385134 0.120 Uiso 1 1 d R U . . .
C11 C 0.3061(5) 0.0687(10) 0.1391(7) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.316594 0.137385 0.128507 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3679(6) 0.3734(13) 0.1467(7) 0.060(3) Uani 1 1 d . . . . .
C9 C 0.2779(4) -0.1381(10) 0.1701(6) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.268729 -0.209952 0.179569 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3331(4) -0.1026(11) 0.2169(6) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.361649 -0.151212 0.258788 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4049(5) 0.5965(12) 0.2186(6) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.4302(4) 0.0479(9) 0.3494(7) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.0078(4) -0.1673(10) -0.0496(7) 0.046(3) Uani 1 1 d . . . . .
H2C H -0.017611 -0.143321 -0.107141 0.056 Uiso 1 1 calc R U . . .
H2D H -0.002222 -0.123839 -0.021555 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4288(6) 0.4106(10) 0.3089(8) 0.050(3) Uani 1 1 d . . . . .
N5 N 0.3729(5) 0.3109(11) 0.1094(7) 0.073(3) Uani 1 1 d . . . . .
C7 C 0.0780(5) -0.0935(13) -0.0573(6) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.049770 -0.082531 -0.113879 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1071(5) -0.1589(11) 0.0694(6) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.097959 -0.190290 0.099687 0.058 Uiso 1 1 calc R U . . .
N4 N 0.4294(6) 0.6830(13) 0.2241(7) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.4046(5) 0.0372(13) 0.2585(7) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.407055 0.112867 0.239980 0.069 Uiso 1 1 calc R U . . .
H13B H 0.426537 -0.018622 0.255202 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1309(5) -0.0660(12) -0.0209(7) 0.063(4) Uani 1 1 d . . . . .
H6 H 0.138510 -0.030057 -0.051907 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3157(6) 0.3630(14) 0.2081(7) 0.067(4) Uani 1 1 d . . . . .
N6 N 0.2577(7) 0.5909(19) 0.0615(8) 0.126(7) Uani 1 1 d . . . . .
C17 C 0.2970(6) 0.5435(13) 0.1187(8) 0.063(4) Uani 1 1 d . . . . .
N1 N 0.2835(6) 0.2973(14) 0.2007(8) 0.084(4) Uani 1 1 d . 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'
Co Co 0.3494 0.9721 '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
O3 Dy3 O5 142.8(3) 5_656 . ?
O7 Dy3 O3 79.0(3) . 5_656 ?
O7 Dy3 O5 71.7(3) . . ?
O1 Dy3 O3 72.9(3) 4 5_656 ?
O1 Dy3 O7 73.9(3) 4 . ?
O1 Dy3 O5 77.3(3) 4 . ?
O1 Dy3 O8 135.3(3) 4 . ?
O1 Dy3 O6 118.9(3) 4 8_546 ?
O1 Dy3 O2 146.2(4) 4 . ?
O8 Dy3 O3 74.1(3) . 5_656 ?
O8 Dy3 O7 70.8(3) . . ?
O8 Dy3 O5 115.3(3) . . ?
O6 Dy3 O3 75.3(3) 8_546 5_656 ?
O6 Dy3 O7 145.3(3) 8_546 . ?
O6 Dy3 O5 140.2(3) 8_546 . ?
O6 Dy3 O8 80.0(3) 8_546 . ?
O4 Dy3 O3 118.0(3) . 5_656 ?
O4 Dy3 O7 139.4(3) . . ?
O4 Dy3 O5 75.0(3) . . ?
O4 Dy3 O1 76.8(3) . 4 ?
O4 Dy3 O8 146.7(4) . . ?
O4 Dy3 O6 74.4(3) . 8_546 ?
O4 Dy3 O2 79.2(4) . . ?
O2 Dy3 O3 140.3(4) . 5_656 ?
O2 Dy3 O7 112.1(3) . . ?
O2 Dy3 O5 73.8(4) . . ?
O2 Dy3 O8 74.3(4) . . ?
O2 Dy3 O6 76.0(3) . 8_546 ?
C19 Co02 C16 176.4(5) . . ?
C18 Co02 C19 88.3(5) . . ?
C18 Co02 C16 94.4(5) . . ?
C18 Co02 C20 88.3(5) . . ?
C20 Co02 C19 88.3(4) . . ?
C20 Co02 C16 89.3(5) . . ?
C15 Co02 C19 88.3(5) . . ?
C15 Co02 C16 89.2(5) . . ?
C15 Co02 C18 175.7(6) . . ?
C15 Co02 C20 94.1(6) . . ?
C17 Co02 C19 91.6(5) . . ?
C17 Co02 C16 90.8(6) . . ?
C17 Co02 C18 89.8(6) . . ?
C17 Co02 C20 178.1(6) . . ?
C17 Co02 C15 87.9(6) . . ?
C14 O3 Dy3 126.1(7) . 5_656 ?
C7 N8 C2 122.1(9) . . ?
C7 N8 C3 120.3(9) . . ?
C3 N8 C2 117.6(9) . . ?
Dy3 O7 H7A 104.3 . . ?
Dy3 O7 H7B 104.5 . . ?
H7A O7 H7B 104.4 . . ?
Dy3 O5 H5A 110.3 . . ?
Dy3 O5 H5B 110.8 . . ?
H5A O5 H5B 103.5 . . ?
C1 O1 Dy3 137.5(7) . 4_545 ?
Dy3 O8 H8A 110.1 . . ?
Dy3 O8 H8B 110.4 . . ?
H8A O8 H8B 103.5 . . ?
C11 N7 C13 119.4(10) . . ?
C10 N7 C11 121.5(9) . . ?
C10 N7 C13 119.0(10) . . ?
N2 C19 Co02 177.9(11) . . ?
C1 O6 Dy3 145.1(7) . 8_445 ?
H9A O9 H9B 109.4 . . ?
C12 C8 C5 122.5(10) . . ?
C12 C8 C9 119.4(10) . . ?
C9 C8 C5 118.1(9) . . ?
C4 C5 C8 119.0(8) . . ?
C4 C5 C6 117.0(9) . . ?
C6 C5 C8 123.9(9) . . ?
O1 C1 C2 114.2(10) . . ?
O6 C1 O1 129.3(11) . . ?
O6 C1 C2 116.5(9) . . ?
C14 O4 Dy3 156.9(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4 120.2 . . ?
C8 C12 H12 120.3 . . ?
C8 C12 C11 119.4(11) . . ?
C11 C12 H12 120.3 . . ?
Dy3 O2 H2A 128.0 . . ?
Dy3 O2 H2B 127.8 . . ?
H2A O2 H2B 104.3 . . ?
N7 C11 C12 120.5(10) . . ?
N7 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N5 C16 Co02 177.7(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(10) . . ?
C10 C9 H9 121.2 . . ?
N7 C10 C9 121.0(10) . . ?
N7 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N4 C18 Co02 172.1(12) . . ?
O3 C14 C13 118.7(9) . . ?
O4 C14 O3 126.0(11) . . ?
O4 C14 C13 115.2(10) . . ?
N8 C2 C1 112.9(9) . . ?
N8 C2 H2C 109.0 . . ?
N8 C2 H2D 109.0 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 H2D 109.0 . . ?
H2C C2 H2D 107.8 . . ?
N3 C20 Co02 177.9(11) . . ?
N8 C7 H7 120.0 . . ?
C6 C7 N8 119.9(10) . . ?
C6 C7 H7 120.0 . . ?
N8 C3 H3 119.5 . . ?
C4 C3 N8 121.1(9) . . ?
C4 C3 H3 119.5 . . ?
N7 C13 C14 113.1(9) . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(10) . . ?
C7 C6 H6 119.0 . . ?
N1 C15 Co02 175.2(16) . . ?
N6 C17 Co02 176.9(17) . . ?
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
Dy3 O3 2.394(7) 5_656 ?
Dy3 O7 2.389(8) . ?
Dy3 O5 2.412(9) . ?
Dy3 O1 2.346(7) 4 ?
Dy3 O8 2.387(8) . ?
Dy3 O6 2.359(9) 8_546 ?
Dy3 O4 2.314(8) . ?
Dy3 O2 2.355(9) . ?
Co02 C19 1.880(11) . ?
Co02 C16 1.933(14) . ?
Co02 C18 1.878(13) . ?
Co02 C20 1.880(13) . ?
Co02 C15 1.875(13) . ?
Co02 C17 1.862(15) . ?
O3 C14 1.249(13) . ?
N8 C2 1.470(13) . ?
N8 C7 1.333(13) . ?
N8 C3 1.360(13) . ?
O7 H7A 0.8494 . ?
O7 H7B 0.8496 . ?
O5 H5A 0.8724 . ?
O5 H5B 0.8741 . ?
O1 C1 1.248(12) . ?
O8 H8A 0.8705 . ?
O8 H8B 0.8710 . ?
N7 C11 1.353(15) . ?
N7 C10 1.318(16) . ?
N7 C13 1.463(14) . ?
N2 C19 1.159(13) . ?
O6 C1 1.240(14) . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8497 . ?
C8 C5 1.484(14) . ?
C8 C12 1.346(15) . ?
C8 C9 1.444(15) . ?
C5 C4 1.381(14) . ?
C5 C6 1.397(15) . ?
C1 C2 1.475(16) . ?
O4 C14 1.237(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.356(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(16) . ?
N3 C20 1.155(16) . ?
O2 H2A 0.9535 . ?
O2 H2B 0.9544 . ?
C11 H11 0.9300 . ?
C16 N5 1.148(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(14) . ?
C10 H10 0.9300 . ?
C18 N4 1.205(17) . ?
C14 C13 1.544(16) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.330(17) . ?
C3 H3 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C15 N1 1.182(18) . ?
N6 C17 1.16(2) . ?
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
Dy3 O3 C14 O4 -37.9(15) 5_656 . . . ?
Dy3 O3 C14 C13 145.9(8) 5_656 . . . ?
Dy3 O1 C1 O6 43.8(18) 4_545 . . . ?
Dy3 O1 C1 C2 -139.4(9) 4_545 . . . ?
Dy3 O6 C1 O1 -16(2) 8_445 . . . ?
Dy3 O6 C1 C2 167.2(9) 8_445 . . . ?
Dy3 O4 C14 O3 66(3) . . . . ?
Dy3 O4 C14 C13 -118(2) . . . . ?
O3 C14 C13 N7 -6.4(16) . . . . ?
N8 C7 C6 C5 5(2) . . . . ?
O1 C1 C2 N8 167.1(9) . . . . ?
O6 C1 C2 N8 -15.7(14) . . . . ?
C8 C5 C4 C3 177.2(11) . . . . ?
C8 C5 C6 C7 -179.6(13) . . . . ?
C8 C12 C11 N7 1.3(17) . . . . ?
C8 C9 C10 N7 -0.3(16) . . . . ?
C5 C8 C12 C11 171.7(10) . . . . ?
C5 C8 C9 C10 -172.2(9) . . . . ?
C5 C4 C3 N8 -0.1(19) . . . . ?
O4 C14 C13 N7 177.0(11) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C12 C8 C5 C4 -139.0(12) . . . . ?
C12 C8 C5 C6 36.3(17) . . . . ?
C12 C8 C9 C10 5.8(15) . . . . ?
C11 N7 C10 C9 -4.8(17) . . . . ?
C11 N7 C13 C14 120.9(11) . . . . ?
C9 C8 C5 C4 38.9(15) . . . . ?
C9 C8 C5 C6 -145.8(12) . . . . ?
C9 C8 C12 C11 -6.2(16) . . . . ?
C10 N7 C11 C12 4.4(17) . . . . ?
C10 N7 C13 C14 -59.0(15) . . . . ?
C2 N8 C7 C6 179.3(13) . . . . ?
C2 N8 C3 C4 178.3(11) . . . . ?
C7 N8 C2 C1 115.6(12) . . . . ?
C7 N8 C3 C4 1.1(18) . . . . ?
C3 N8 C2 C1 -61.6(13) . . . . ?
C3 N8 C7 C6 -4(2) . . . . ?
C13 N7 C11 C12 -175.5(11) . . . . ?
C13 N7 C10 C9 175.1(10) . . . . ?
C6 C5 C4 C3 1.5(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.207 0.250 45.4 15.0 ?
2 0.000 0.207 0.750 45.4 15.0 ?
3 0.000 0.377 0.250 11.3 15.2 ?
4 0.000 0.623 0.750 11.3 15.3 ?
5 0.159 0.305 0.424 20.0 15.2 ?
6 0.159 0.695 0.924 20.0 15.2 ?
7 0.250 0.250 1.000 40.2 1.4 ?
8 0.250 0.750 0.500 40.2 1.4 ?
9 0.341 0.195 0.576 20.0 15.7 ?
10 0.341 0.805 0.076 20.0 15.7 ?
11 0.500 0.293 0.250 45.4 15.0 ?
12 0.500 0.707 0.750 45.4 15.0 ?
13 0.500 0.123 0.750 11.3 15.3 ?
14 0.500 0.877 0.250 11.3 15.2 ?
15 0.659 0.195 0.924 20.0 15.2 ?
16 0.659 0.805 0.424 20.0 15.2 ?
17 0.750 0.250 0.500 40.2 1.4 ?
18 0.750 0.750 1.000 40.2 1.4 ?
19 0.841 0.305 0.076 20.0 15.7 ?
20 0.841 0.695 0.576 20.0 15.7 ?
