#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:25:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047526.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_7047526
loop_
_publ_author_name
'Castells-Gil, Javier'
'Baldoví, José J'
'Martí-Gastaldo, Carlos'
'Mínguez Espallargas, Guillermo'
_publ_section_title
;
 Implementation of slow magnetic relaxation in a SIM-MOF through a
 structural rearrangement.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14734
_journal_page_last               14740
_journal_paper_doi               10.1039/c8dt03421d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C16 H7 Dy N2 O8, 1.76(H2 O)'
_chemical_formula_sum            'C16 H10.52 Dy N2 O9.76'
_chemical_formula_weight         549.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-20 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                109.487(3)
_cell_angle_beta                 90.285(2)
_cell_angle_gamma                92.121(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1771(2)
_cell_length_b                   9.0830(3)
_cell_length_c                   13.2629(4)
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    119.9(3)
_cell_measurement_theta_max      26.1730
_cell_measurement_theta_min      3.2380
_cell_volume                     814.38(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_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    -83.00   7.00   1.00   40.00    --  -15.64 -63.00-159.68   90
  2  ω    -84.00   6.00   1.00   40.00    --  -15.64 -57.00 -90.00   90
  3  ω    -84.00   9.00   1.00   40.00    --  -15.64 -69.00  19.11   93
  4  ω    -84.00   6.00   1.00   40.00    --  -15.64 -57.00  90.00   90
  5  ω    -53.00  38.00   1.00   40.00    --   16.26 -57.00-120.00   91
  6  ω    -50.00  43.00   1.00   40.00    --   18.00 -69.00  -9.07   93
  7  ω    -51.00  44.00   1.00   40.00    --   18.00 -70.00 164.73   95
  8  ω    -51.00  44.00   1.00   40.00    --   18.00 -70.00  95.08   95
  9  ω    -52.00   3.00   1.00   40.00    --   16.26 -69.00 -47.12   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362743000
_diffrn_orient_matrix_UB_12      -0.0684883000
_diffrn_orient_matrix_UB_13      0.0085635000
_diffrn_orient_matrix_UB_21      -0.0714725000
_diffrn_orient_matrix_UB_22      0.0436214000
_diffrn_orient_matrix_UB_23      0.0317226000
_diffrn_orient_matrix_UB_31      -0.0579617000
_diffrn_orient_matrix_UB_32      -0.0167314000
_diffrn_orient_matrix_UB_33      -0.0462569000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11040
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       block
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0385
_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)+(0.0303P)²+0.4558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2455
_reflns_number_total             2785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03421d2.cif
_cod_data_source_block           dy-jc23a11-125c-a_ref3
_cod_depositor_comments
'Adding full bibliography for 7047525--7047526.cif.'
_cod_database_code               7047526
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Dy C16 H6 O8 N2'
_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   0.909
_shelx_estimated_absorpt_t_min   0.821
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C22)
Uanis(O1) = Uanis(O172)
Uanis(O1W) = Uanis(O1WA)
3. Others
 Sof(O1)=Sof(H1)=1-FVAR(1)
 Sof(O172)=Sof(H172)=FVAR(1)
 Sof(O1WA)=Sof(H1WC)=Sof(H1WD)=1-FVAR(2)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(2)
 Fixed Sof: O2W(0.3) H2WA(0.3) H2WB(0.3) O2WA(0.46) H2WC(0.46) H2WD(0.46)
4.a Free rotating group:
 O2W(H2WA,H2WB,O2WA,H2WC,H2WD)
4.b :
 O1W(H1WA,H1WB,O1WA,H1WC,H1WD)
4.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C61(H61), C62(H62), C21(H21), C22(H22)
4.d Idealised tetrahedral OH refined as rotating group:
 O172(H172), O1(H1)
;
_olex2_submission_original_sample_id MUV-4b
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.873
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.17742(5) 0.68183(4) 1.07733(2) 0.01348(12) Uani 1 1 d . . . .
O181 O 0.3431(6) 0.5692(5) 0.9277(3) 0.0144(10) Uani 1 1 d . . . .
O182 O 1.0456(6) 0.4131(5) 0.0662(3) 0.0121(10) Uani 1 1 d . . . .
O281 O 0.5490(7) 0.3865(5) 0.8581(3) 0.0172(11) Uani 1 1 d . . . .
O171 O 0.7442(7) 1.0980(5) 0.7676(3) 0.0174(11) Uani 1 1 d . . . .
O282 O 1.0399(7) 0.6106(5) 0.2175(3) 0.0210(12) Uani 1 1 d . . . .
O271 O 0.6650(7) 1.0897(5) 0.9256(3) 0.0206(12) Uani 1 1 d . . . .
O272 O 0.9276(7) -0.1402(5) 0.1058(4) 0.0242(12) Uani 1 1 d . . . .
N2 N 0.7480(8) 0.3994(6) 0.4933(4) 0.0138(13) Uani 1 1 d . . . .
C82 C 1.0114(9) 0.4692(7) 0.1668(5) 0.0135(15) Uani 1 1 d . . . .
N1 N 0.7282(8) 0.5436(6) 0.5227(4) 0.0144(13) Uani 1 1 d . . . .
C51 C 0.5496(9) 0.6057(7) 0.7981(5) 0.0113(14) Uani 1 1 d . . . .
O172 O 0.6770(13) -0.1207(8) 0.2172(6) 0.024(2) Uani 0.684(11) 1 d . P A 1
H172 H 0.641170 -0.207046 0.172530 0.036 Uiso 0.684(11) 1 calc GR P A 1
C81 C 0.4739(9) 0.5153(8) 0.8665(5) 0.0143(15) Uani 1 1 d . . . .
C52 C 0.9371(9) 0.3606(7) 0.2226(5) 0.0109(14) Uani 1 1 d . . . .
C42 C 0.9257(9) 0.1987(7) 0.1745(5) 0.0129(15) Uani 1 1 d . . . .
H42 H 0.967795 0.151392 0.103610 0.016 Uiso 1 1 calc R . . .
C41 C 0.5676(9) 0.7688(7) 0.8402(5) 0.0146(15) Uani 1 1 d . . . .
H41 H 0.529497 0.822624 0.911072 0.017 Uiso 1 1 calc R . . .
C12 C 0.8089(9) 0.3378(7) 0.3847(5) 0.0134(11) Uani 1 1 d . . . .
C61 C 0.6046(9) 0.5246(7) 0.6939(5) 0.0131(15) Uani 1 1 d . . . .
H61 H 0.596579 0.413638 0.666451 0.016 Uiso 1 1 calc R . . .
C11 C 0.6716(9) 0.6108(7) 0.6312(5) 0.0119(15) Uani 1 1 d . . . .
C71 C 0.6835(9) 1.0235(8) 0.8265(5) 0.0162(16) Uani 1 1 d . . . .
C62 C 0.8790(9) 0.4310(8) 0.3278(5) 0.0129(15) Uani 1 1 d . . . .
H62 H 0.887432 0.541511 0.360146 0.016 Uiso 1 1 calc R . . .
C21 C 0.6876(9) 0.7724(7) 0.6719(5) 0.0127(15) Uani 1 1 d . . . .
H21 H 0.730014 0.829608 0.627619 0.015 Uiso 1 1 calc R . . .
C22 C 0.7948(9) 0.1768(7) 0.3367(5) 0.0134(11) Uani 1 1 d . . . .
H22 H 0.745922 0.113376 0.375397 0.016 Uiso 1 1 calc R . . .
C32 C 0.8523(10) 0.1077(7) 0.2314(5) 0.0151(16) Uani 1 1 d . . . .
C72 C 0.8364(11) -0.0664(8) 0.1813(6) 0.0246(18) Uani 1 1 d . . . .
C31 C 0.6418(9) 0.8510(7) 0.7773(5) 0.0133(15) Uani 1 1 d . . . .
O1W O 0.331(7) -0.080(4) 0.444(3) 0.121(6) Uani 0.251(14) 1 d . P B -2
H1WA H 0.256819 0.021319 0.475165 0.181 Uiso 0.251(14) 1 d G P B -2
H1WB H 0.337852 -0.111146 0.360814 0.181 Uiso 0.251(14) 1 d G P B -2
O1WA O 0.511(2) -0.1150(13) 0.3996(11) 0.121(6) Uani 0.749(14) 1 d G P B -1
H1WC H 0.575910 -0.016164 0.483879 0.181 Uiso 0.749(14) 1 d G P B -1
H1WD H 0.473131 -0.057382 0.347204 0.181 Uiso 0.749(14) 1 d G P B -1
O1 O 0.784(3) -0.1520(19) 0.2385(15) 0.024(2) Uani 0.316(11) 1 d . P A 2
H1 H 0.810725 -0.245176 0.206834 0.036 Uiso 0.316(11) 1 calc GR P A 2
O2W O 0.876(3) -0.151(3) 0.4130(18) 0.055(7) Uani 0.3 1 d . P C -1
H2WA H 0.811943 -0.098380 0.467740 0.082 Uiso 0.3 1 d G P C -1
H2WB H 0.975929 -0.091994 0.415806 0.082 Uiso 0.3 1 d G P C -1
O2WA O 1.048(3) -0.140(2) 0.4354(13) 0.112(8) Uani 0.46 1 d G P C 2
H2WC H 0.948558 -0.085701 0.444477 0.168 Uiso 0.46 1 d G P C 2
H2WD H 1.069323 -0.180820 0.367357 0.168 Uiso 0.46 1 d G P C 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 17 0.0257
-8 0 -11 0.0104
5 3 -16 0.0125
-1 11 4 0.0244
7 -1 13 0.0100
1 -11 -4 0.0052
-6 7 -13 0.0205
8 0 10 0.0104
6 -8 13 0.0059
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
O181 Dy1 O182 89.39(14) . 1_456
O181 Dy1 O182 73.84(15) . 2_666
O181 Dy1 O281 76.12(16) . 2_667
O181 Dy1 O171 130.24(16) . 2_677
O181 Dy1 O282 138.37(15) . 1_456
O181 Dy1 O271 83.26(15) . 2_677
O181 Dy1 O272 129.78(16) . 1_466
O181 Dy1 C82 114.47(17) . 1_456
O181 Dy1 C71 108.55(18) . 2_677
O182 Dy1 O182 69.52(16) 2_666 1_456
O182 Dy1 O171 142.42(15) 2_666 2_677
O182 Dy1 O272 70.51(15) 2_666 1_466
O182 Dy1 C82 27.21(15) 1_456 1_456
O182 Dy1 C82 87.65(17) 2_666 1_456
O182 Dy1 C71 128.96(18) 2_666 2_677
O182 Dy1 C71 156.66(18) 1_456 2_677
O281 Dy1 O182 141.36(15) 2_667 2_666
O281 Dy1 O182 86.53(15) 2_667 1_456
O281 Dy1 O171 76.19(16) 2_667 2_677
O281 Dy1 O282 83.38(17) 2_667 1_456
O281 Dy1 O271 88.22(17) 2_667 2_677
O281 Dy1 O272 147.95(16) 2_667 1_466
O281 Dy1 C82 83.18(17) 2_667 1_456
O281 Dy1 C71 83.58(18) 2_667 2_677
O171 Dy1 O182 128.92(14) 2_677 1_456
O171 Dy1 O272 72.20(16) 2_677 1_466
O171 Dy1 C82 102.21(17) 2_677 1_456
O171 Dy1 C71 27.85(17) 2_677 2_677
O282 Dy1 O182 53.13(14) 1_456 1_456
O282 Dy1 O182 103.70(16) 1_456 2_666
O282 Dy1 O171 77.07(15) 1_456 2_677
O282 Dy1 O272 84.56(17) 1_456 1_466
O282 Dy1 C82 25.97(16) 1_456 1_456
O282 Dy1 C71 104.59(18) 1_456 2_677
O271 Dy1 O182 111.52(16) 2_677 2_666
O271 Dy1 O182 171.82(14) 2_677 1_456
O271 Dy1 O171 55.42(15) 2_677 2_677
O271 Dy1 O282 132.35(15) 2_677 1_456
O271 Dy1 O272 78.31(17) 2_677 1_466
O271 Dy1 C82 157.49(18) 2_677 1_456
O271 Dy1 C71 27.77(17) 2_677 2_677
O272 Dy1 O182 109.31(16) 1_466 1_456
O272 Dy1 C82 98.29(18) 1_466 1_456
O272 Dy1 C71 70.95(19) 1_466 2_677
C71 Dy1 C82 130.0(2) 2_677 1_456
C81 O181 Dy1 162.2(4) . .
Dy1 O182 Dy1 110.48(16) 2_666 1_654
C82 O182 Dy1 88.3(4) . 1_654
C82 O182 Dy1 126.9(4) . 2_666
C81 O281 Dy1 134.9(4) . 2_667
C71 O171 Dy1 90.0(4) . 2_677
C82 O282 Dy1 97.4(4) . 1_654
C71 O271 Dy1 92.4(4) . 2_677
C72 O272 Dy1 136.2(5) . 1_644
N1 N2 C12 112.3(5) . .
O182 C82 Dy1 64.5(3) . 1_654
O182 C82 C52 118.9(6) . .
O282 C82 Dy1 56.6(3) . 1_654
O282 C82 O182 121.0(6) . .
O282 C82 C52 120.2(6) . .
C52 C82 Dy1 174.5(5) . 1_654
N2 N1 C11 114.3(5) . .
C41 C51 C81 119.6(6) . .
C41 C51 C61 121.1(6) . .
C61 C51 C81 119.3(6) . .
C72 O172 H172 109.5 . .
O181 C81 O281 123.9(6) . .
O181 C81 C51 118.8(6) . .
O281 C81 C51 117.2(6) . .
C42 C52 C82 123.0(6) . .
C42 C52 C62 120.8(6) . .
C62 C52 C82 116.2(6) . .
C52 C42 H42 120.4 . .
C32 C42 C52 119.1(6) . .
C32 C42 H42 120.4 . .
C51 C41 H41 120.4 . .
C31 C41 C51 119.2(6) . .
C31 C41 H41 120.4 . .
C62 C12 N2 123.4(6) . .
C22 C12 N2 116.6(6) . .
C22 C12 C62 120.0(6) . .
C51 C61 H61 120.8 . .
C11 C61 C51 118.3(6) . .
C11 C61 H61 120.8 . .
C61 C11 N1 124.3(6) . .
C21 C11 N1 114.9(6) . .
C21 C11 C61 120.9(6) . .
O171 C71 Dy1 62.1(3) . 2_677
O171 C71 C31 118.7(6) . .
O271 C71 Dy1 59.9(3) . 2_677
O271 C71 O171 121.4(6) . .
O271 C71 C31 119.9(6) . .
C31 C71 Dy1 169.3(5) . 2_677
C52 C62 H62 120.3 . .
C12 C62 C52 119.4(6) . .
C12 C62 H62 120.3 . .
C11 C21 H21 119.9 . .
C11 C21 C31 120.3(6) . .
C31 C21 H21 119.9 . .
C12 C22 H22 120.0 . .
C12 C22 C32 120.1(6) . .
C32 C22 H22 120.0 . .
C42 C32 C22 120.6(6) . .
C42 C32 C72 120.3(6) . .
C22 C32 C72 119.1(6) . .
O272 C72 O172 125.8(7) . .
O272 C72 C32 123.8(7) . .
O272 C72 O1 111.1(10) . .
O172 C72 C32 108.8(6) . .
O1 C72 C32 119.8(9) . .
C41 C31 C71 119.3(6) . .
C21 C31 C41 120.1(6) . .
C21 C31 C71 120.5(6) . .
H1WA O1W H1WB 110.4 . .
H1WC O1WA H1WD 108.7 . .
C72 O1 H1 109.5 . .
H2WA O2W H2WB 104.5 . .
H2WC O2WA H2WD 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O181 2.271(4) .
Dy1 O182 2.387(4) 2_666
Dy1 O182 2.542(4) 1_456
Dy1 O281 2.324(5) 2_667
Dy1 O171 2.389(4) 2_677
Dy1 O282 2.372(4) 1_456
Dy1 O271 2.338(5) 2_677
Dy1 O272 2.405(5) 1_466
Dy1 C82 2.816(7) 1_456
Dy1 C71 2.702(7) 2_677
O181 C81 1.247(7) .
O182 C82 1.288(7) .
O281 C81 1.278(7) .
O171 C71 1.262(8) .
O282 C82 1.243(7) .
O271 C71 1.260(8) .
O272 C72 1.213(8) .
N2 N1 1.250(7) .
N2 C12 1.437(8) .
C82 C52 1.503(9) .
N1 C11 1.431(8) .
C51 C81 1.505(9) .
C51 C41 1.398(8) .
C51 C61 1.399(8) .
O172 H172 0.8400 .
O172 C72 1.377(10) .
C52 C42 1.393(8) .
C52 C62 1.400(8) .
C42 H42 0.9500 .
C42 C32 1.385(9) .
C41 H41 0.9500 .
C41 C31 1.389(9) .
C12 C62 1.392(9) .
C12 C22 1.386(9) .
C61 H61 0.9500 .
C61 C11 1.395(9) .
C11 C21 1.384(8) .
C71 C31 1.500(9) .
C62 H62 0.9500 .
C21 H21 0.9500 .
C21 C31 1.389(9) .
C22 H22 0.9500 .
C22 C32 1.399(8) .
C32 C72 1.497(9) .
C72 O1 1.302(18) .
O1W H1WA 1.0404 .
O1W H1WB 1.0442 .
O1WA H1WC 1.2513 .
O1WA H1WD 1.0407 .
O1 H1 0.8400 .
O2W H2WA 0.8701 .
O2W H2WB 0.8699 .
O2WA H2WC 0.8698 .
O2WA H2WD 0.8704 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.3132 -4.5507 16.8966 0.6128 0.6458 -0.4554
-8.0059 0.1624 -10.5968 0.1885 0.2431 0.9515
5.1999 3.4176 -16.0882 -0.5605 -0.7329 0.3856
-0.6740 10.8773 3.9929 -0.6863 0.6493 -0.3276
6.9901 -0.6931 12.8473 -0.0961 -0.1223 -0.9878
0.8100 -10.9826 -3.6892 0.6912 -0.6540 0.3075
-6.4266 6.6956 -13.4425 -0.3406 0.3250 0.8823
8.0408 0.2718 10.2713 -0.2223 -0.2370 -0.9457
6.3720 -7.5508 12.8443 0.3960 -0.3774 -0.8371
