#------------------------------------------------------------------------------
#$Date: 2017-06-02 04:13:13 +0300 (Fri, 02 Jun 2017) $
#$Revision: 197136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228354.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_7228354
loop_
_publ_author_name
'liu, feng'
'huang, hong'
'gao, wei'
'Zhang, Xiumei'
'liu, jie ping'
_publ_section_title
;
 3D Ln-MOFs containing pentanuclear clusters exhibiting magnetic
 refrigeration and slow magnetic relaxation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00698E
_journal_year                    2017
_chemical_formula_sum            'C37 H56.5 Dy5 N14.5 O30'
_chemical_formula_weight         1996.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.205(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.221(3)
_cell_length_b                   23.258(2)
_cell_length_c                   11.0477(13)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.82
_cell_volume                     5634.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30533
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    6.653
_exptl_absorpt_correction_T_max  0.6181
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.837
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     2125
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+211.8984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                4453
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00698e2.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C37 H56.50 Dy5 N14.50 O30'
_cod_database_code               7228354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.24496(2) 0.364332(18) 0.47911(4) 0.03067(13) Uani 1 1 d U . .
Dy2 Dy 0.20793(3) 0.5000 0.62702(5) 0.02795(15) Uani 1 2 d SU . .
Dy3 Dy 0.18259(3) 0.5000 0.26632(5) 0.03030(15) Uani 1 2 d SU . .
Dy4 Dy 0.34156(2) 0.5000 0.49676(6) 0.02616(15) Uani 1 2 d SU . .
N1 N 0.1726(5) 0.1484(4) 1.0327(9) 0.054(2) Uani 1 1 d U . .
N2 N 0.1769(5) 0.0933(4) 0.9996(10) 0.056(2) Uani 1 1 d U . .
N3 N 0.1790(5) 0.0917(4) 0.8826(10) 0.058(2) Uani 1 1 d U . .
N4 N 0.1754(5) 0.1451(4) 0.8357(9) 0.055(2) Uani 1 1 d U . .
N5 N 0.4524(5) 0.1470(4) 0.4967(16) 0.097(3) Uani 1 1 d DU . .
N6 N 0.4718(5) 0.0933(4) 0.5049(19) 0.118(4) Uani 1 1 d DU . .
N7 N -0.0185(5) 0.5187(5) 0.1725(15) 0.049(3) Uani 0.50 1 d PDU . .
N8 N 0.4777(8) 0.5000 0.9081(15) 0.053(4) Uani 0.50 2 d SPDU . 1
O1 O 0.2031(4) 0.3371(3) 0.6347(8) 0.0594(17) Uani 1 1 d U A .
O2 O 0.1862(4) 0.4175(3) 0.7203(7) 0.0478(15) Uani 1 1 d U . .
O3 O 0.1937(7) 0.3382(6) 1.2648(13) 0.033(3) Uani 0.50 1 d PU . 1
O3' O 0.2258(11) 0.3195(10) 0.283(2) 0.080(5) Uani 0.50 1 d PU A 2
O4 O 0.1567(3) 0.4143(3) 1.1445(7) 0.0471(16) Uani 1 1 d U . .
O5 O 0.3431(3) 0.3360(3) 0.4820(7) 0.0403(14) Uani 1 1 d U A .
O6 O 0.3962(3) 0.4168(3) 0.5024(7) 0.0429(14) Uani 1 1 d U . .
O7 O 0.1755(3) 0.4406(3) 0.4396(6) 0.0324(12) Uani 1 1 d U . .
H7A H 0.1338 0.4267 0.4230 0.039 Uiso 1 1 calc R . .
O8 O 0.2892(3) 0.4414(2) 0.6073(6) 0.0304(12) Uani 1 1 d U . .
H8B H 0.3166 0.4288 0.6912 0.036 Uiso 1 1 calc R . .
O9 O 0.2686(3) 0.4393(3) 0.3559(6) 0.0305(12) Uani 1 1 d U . .
H9A H 0.2835 0.4237 0.2893 0.037 Uiso 1 1 calc R . .
O10 O 0.1405(5) 0.3218(5) 0.4116(11) 0.101(3) Uani 1 1 d U A .
O11 O 0.2415(8) 0.2539(8) 0.4671(13) 0.051(3) Uani 0.50 1 d PU . .
O12 O 0.3214(5) 0.3210(5) 0.7060(11) 0.093(3) Uani 1 1 d DU A .
H12A H 0.284(3) 0.322(9) 0.70(2) 0.139 Uiso 1 1 d D . .
O13 O 0.2802(6) 0.5000 0.8371(9) 0.053(3) Uani 1 2 d SDU . .
H13A H 0.252(4) 0.5000 0.870(13) 0.079 Uiso 1 2 d SD . .
H13C H 0.315(3) 0.5000 0.896(10) 0.079 Uiso 1 2 d SD . .
O14 O 0.1001(4) 0.5000 0.5696(10) 0.039(2) Uani 1 2 d SDU . .
H14A H 0.096(8) 0.5000 0.644(7) 0.058 Uiso 1 2 d SD . .
O15 O 0.2283(5) 0.5000 0.0950(10) 0.041(2) Uani 1 2 d SU A .
H15A H 0.243(11) 0.527(10) 0.09(2) 0.062 Uiso 0.50 1 d P . .
O16 O 0.3734(6) 0.5000 0.3065(12) 0.047(3) Uani 1 2 d SU . .
H16A H 0.371(12) 0.526(11) 0.27(3) 0.071 Uiso 0.50 1 d P . .
O17 O 0.0778(4) 0.5000 0.2207(10) 0.047(2) Uani 1 2 d SDU . .
O18 O 0.4025(7) 0.5000 0.7246(17) 0.045(3) Uani 0.50 2 d SPDU . 1
O19 O 0.4173(10) 0.5000 0.688(2) 0.045(3) Uani 0.50 2 d SPU . 2
C1 C 0.1910(6) 0.3646(5) 0.7208(10) 0.048(2) Uani 1 1 d U A .
C2 C 0.1744(9) 0.3626(7) 1.1599(16) 0.031(3) Uani 0.50 1 d PU . 1
C2' C 0.0996(12) 0.3418(10) 1.155(2) 0.055(3) Uani 0.50 1 d PU B 2
C3 C 0.1784(5) 0.3315(4) 0.8238(9) 0.0418(17) Uani 1 1 d U . .
C4 C 0.1727(5) 0.3611(5) 0.9294(10) 0.0428(19) Uani 1 1 d U A .
H4A H 0.1712 0.4011 0.9282 0.051 Uiso 1 1 calc R . .
C5 C 0.1692(6) 0.3316(5) 1.0354(11) 0.051(2) Uani 1 1 d U . .
C6 C 0.1674(6) 0.2725(5) 1.0328(11) 0.051(2) Uani 1 1 d U A .
H6A H 0.1645 0.2526 1.1037 0.062 Uiso 1 1 calc R . .
C7 C 0.1697(5) 0.2413(4) 0.9251(10) 0.0422(18) Uani 1 1 d U . .
C8 C 0.1762(5) 0.2717(4) 0.8230(10) 0.0434(18) Uani 1 1 d U A .
H8A H 0.1791 0.2518 0.7522 0.052 Uiso 1 1 calc R . .
C9 C 0.1712(5) 0.1785(4) 0.9309(9) 0.0409(19) Uani 1 1 d U A .
C10 C 0.3911(4) 0.3638(4) 0.4922(9) 0.0313(16) Uani 1 1 d U A .
C11 C 0.5000 0.3600(5) 0.5000 0.042(3) Uani 1 2 d SU . .
H11A H 0.5000 0.4000 0.5000 0.050 Uiso 1 2 calc SR . .
C12 C 0.4472(4) 0.3309(4) 0.4942(11) 0.0410(19) Uani 1 1 d U . .
C13 C 0.4469(5) 0.2717(4) 0.4928(13) 0.056(2) Uani 1 1 d U A .
H13B H 0.4115 0.2515 0.4871 0.067 Uiso 1 1 calc R . .
C14 C 0.5000 0.2426(6) 0.5000 0.061(3) Uani 1 2 d SU . .
C15 C 0.5000 0.1790(7) 0.5000 0.076(4) Uani 1 2 d SU . .
C16 C 0.0254(4) 0.4801(5) 0.1806(16) 0.044(3) Uani 0.50 1 d PDU . .
C17 C 0.0086(9) 0.4240(6) 0.227(2) 0.063(4) Uani 0.50 1 d PDU . .
C18 C -0.0830(5) 0.5000 0.1336(16) 0.054(3) Uani 1 2 d SDU . .
C19 C -0.0070(9) 0.5770(6) 0.131(3) 0.068(4) Uani 0.50 1 d PDU . .
C20 C 0.4574(7) 0.5000 0.7831(15) 0.037(4) Uani 0.50 2 d SPDU . 1
C21 C 0.5040(10) 0.5000 0.718(2) 0.050(6) Uani 0.50 2 d SPDU . 1
C22 C 0.4420(13) 0.5000 0.995(2) 0.050(5) Uani 0.50 2 d SPDU . 1
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'
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'
Dy Dy -0.1892 4.4098 '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
O8 Dy1 O3' 146.8(5) . .
O8 Dy1 O1 88.2(3) . .
O3' Dy1 O1 124.8(5) . .
O8 Dy1 O7 70.5(2) . .
O3' Dy1 O7 105.0(7) . .
O1 Dy1 O7 85.1(2) . .
O8 Dy1 O3 142.7(4) . 1_554
O3' Dy1 O3 20.4(6) . 1_554
O1 Dy1 O3 118.5(4) . 1_554
O7 Dy1 O3 85.3(4) . 1_554
O8 Dy1 O5 88.6(2) . .
O3' Dy1 O5 77.0(7) . .
O1 Dy1 O5 123.4(3) . .
O7 Dy1 O5 144.8(2) . .
O3 Dy1 O5 96.2(4) 1_554 .
O8 Dy1 O9 69.1(2) . .
O3' Dy1 O9 78.8(5) . .
O1 Dy1 O9 148.5(2) . .
O7 Dy1 O9 67.2(2) . .
O3 Dy1 O9 75.5(4) 1_554 .
O5 Dy1 O9 79.0(2) . .
O8 Dy1 O10 133.2(3) . .
O3' Dy1 O10 70.9(6) . .
O1 Dy1 O10 60.7(4) . .
O7 Dy1 O10 72.7(3) . .
O3 Dy1 O10 58.4(5) 1_554 .
O5 Dy1 O10 137.0(3) . .
O9 Dy1 O10 120.2(3) . .
O8 Dy1 O11 143.9(3) . .
O3' Dy1 O11 60.5(7) . .
O1 Dy1 O11 75.6(5) . .
O7 Dy1 O11 137.7(4) . .
O3 Dy1 O11 72.1(4) 1_554 .
O5 Dy1 O11 74.7(5) . .
O9 Dy1 O11 135.2(4) . .
O10 Dy1 O11 65.0(5) . .
O8 Dy1 O12 72.5(3) . .
O3' Dy1 O12 123.9(7) . .
O1 Dy1 O12 61.7(3) . .
O7 Dy1 O12 130.4(3) . .
O3 Dy1 O12 141.8(4) 1_554 .
O5 Dy1 O12 63.5(3) . .
O9 Dy1 O12 126.1(3) . .
O10 Dy1 O12 113.6(4) . .
O11 Dy1 O12 71.4(4) . .
O8 Dy1 O11 129.4(3) . 7_556
O3' Dy1 O11 74.3(7) . 7_556
O1 Dy1 O11 67.8(4) . 7_556
O7 Dy1 O11 143.5(4) . 7_556
O3 Dy1 O11 86.8(4) 1_554 7_556
O5 Dy1 O11 71.5(4) . 7_556
O9 Dy1 O11 143.7(4) . 7_556
O10 Dy1 O11 72.9(5) . 7_556
O11 Dy1 O11 14.7(6) . 7_556
O12 Dy1 O11 56.8(4) . 7_556
O8 Dy1 Dy2 37.30(15) . .
O3' Dy1 Dy2 141.3(7) . .
O1 Dy1 Dy2 72.4(2) . .
O7 Dy1 Dy2 37.53(15) . .
O3 Dy1 Dy2 122.6(3) 1_554 .
O5 Dy1 Dy2 125.66(16) . .
O9 Dy1 Dy2 76.36(14) . .
O10 Dy1 Dy2 97.0(3) . .
O11 Dy1 Dy2 148.0(4) . .
O12 Dy1 Dy2 94.7(3) . .
O11 Dy1 Dy2 138.7(4) 7_556 .
O8 Dy1 H12A 76(5) . .
O3' Dy1 H12A 129(5) . .
O1 Dy1 H12A 43.7(7) . .
O7 Dy1 H12A 119(4) . .
O3 Dy1 H12A 141(5) 1_554 .
O5 Dy1 H12A 80.9(14) . .
O9 Dy1 H12A 140(4) . .
O10 Dy1 H12A 98(2) . .
O11 Dy1 H12A 70(5) . .
O12 Dy1 H12A 18.0(7) . .
O11 Dy1 H12A 55(5) 7_556 .
Dy2 Dy1 H12A 88(5) . .
O2 Dy2 O2 112.3(4) 6_565 .
O2 Dy2 O14 75.7(2) 6_565 .
O2 Dy2 O14 75.7(2) . .
O2 Dy2 O13 75.6(3) 6_565 .
O2 Dy2 O13 75.6(3) . .
O14 Dy2 O13 127.3(4) . .
O2 Dy2 O7 144.2(2) 6_565 .
O2 Dy2 O7 81.6(2) . .
O14 Dy2 O7 76.4(2) . .
O13 Dy2 O7 139.9(2) . .
O2 Dy2 O7 81.6(2) 6_565 6_565
O2 Dy2 O7 144.2(2) . 6_565
O14 Dy2 O7 76.4(2) . 6_565
O13 Dy2 O7 139.9(2) . 6_565
O7 Dy2 O7 70.4(3) . 6_565
O2 Dy2 O8 82.1(2) 6_565 6_565
O2 Dy2 O8 143.8(2) . 6_565
O14 Dy2 O8 140.32(18) . 6_565
O13 Dy2 O8 76.4(3) . 6_565
O7 Dy2 O8 106.4(2) . 6_565
O7 Dy2 O8 68.1(2) 6_565 6_565
O2 Dy2 O8 143.8(2) 6_565 .
O2 Dy2 O8 82.1(2) . .
O14 Dy2 O8 140.32(18) . .
O13 Dy2 O8 76.4(3) . .
O7 Dy2 O8 68.1(2) . .
O7 Dy2 O8 106.4(2) 6_565 .
O8 Dy2 O8 69.4(3) 6_565 .
O2 Dy2 Dy1 179.2(2) 6_565 .
O2 Dy2 Dy1 67.28(18) . .
O14 Dy2 Dy1 104.75(12) . .
O13 Dy2 Dy1 103.56(17) . .
O7 Dy2 Dy1 36.54(15) . .
O7 Dy2 Dy1 99.15(15) 6_565 .
O8 Dy2 Dy1 97.92(14) 6_565 .
O8 Dy2 Dy1 35.67(14) . .
O2 Dy2 Dy1 67.28(18) 6_565 6_565
O2 Dy2 Dy1 179.2(2) . 6_565
O14 Dy2 Dy1 104.75(12) . 6_565
O13 Dy2 Dy1 103.56(17) . 6_565
O7 Dy2 Dy1 99.15(15) . 6_565
O7 Dy2 Dy1 36.54(15) 6_565 6_565
O8 Dy2 Dy1 35.67(14) 6_565 6_565
O8 Dy2 Dy1 97.92(14) . 6_565
Dy1 Dy2 Dy1 113.17(2) . 6_565
O2 Dy2 Dy4 119.40(19) 6_565 .
O2 Dy2 Dy4 119.40(19) . .
O14 Dy2 Dy4 144.6(2) . .
O13 Dy2 Dy4 88.2(3) . .
O7 Dy2 Dy4 74.82(14) . .
O7 Dy2 Dy4 74.82(14) 6_565 .
O8 Dy2 Dy4 37.36(14) 6_565 .
O8 Dy2 Dy4 37.36(14) . .
Dy1 Dy2 Dy4 60.622(10) . .
Dy1 Dy2 Dy4 60.622(10) 6_565 .
O2 Dy2 Dy3 118.83(18) 6_565 .
O2 Dy2 Dy3 118.83(18) . .
O14 Dy2 Dy3 86.2(2) . .
O13 Dy2 Dy3 146.5(3) . .
O7 Dy2 Dy3 37.23(15) . .
O7 Dy2 Dy3 37.23(15) 6_565 .
O8 Dy2 Dy3 76.21(14) 6_565 .
O8 Dy2 Dy3 76.21(14) . .
Dy1 Dy2 Dy3 61.927(11) . .
Dy1 Dy2 Dy3 61.927(11) 6_565 .
Dy4 Dy2 Dy3 58.327(16) . .
O2 Dy2 H13A 66.4(5) 6_565 .
O2 Dy2 H13A 66.4(5) . .
O14 Dy2 H13A 107.7(11) . .
O13 Dy2 H13A 19.6(11) . .
O7 Dy2 H13A 144.78(15) . .
O7 Dy2 H13A 144.78(15) 6_565 .
O8 Dy2 H13A 92.4(9) 6_565 .
O8 Dy2 H13A 92.4(9) . .
Dy1 Dy2 H13A 112.8(5) . .
Dy1 Dy2 H13A 112.8(4) 6_565 .
Dy4 Dy2 H13A 107.8(11) . .
Dy3 Dy2 H13A 166.1(11) . .
O17 Dy3 O4 79.9(2) . 6_564
O17 Dy3 O4 79.9(2) . 1_554
O4 Dy3 O4 114.6(4) 6_564 1_554
O17 Dy3 O9 140.18(17) . 6_565
O4 Dy3 O9 76.0(2) 6_564 6_565
O4 Dy3 O9 139.2(2) 1_554 6_565
O17 Dy3 O9 140.18(17) . .
O4 Dy3 O9 139.2(2) 6_564 .
O4 Dy3 O9 76.0(2) 1_554 .
O9 Dy3 O9 72.8(3) 6_565 .
O17 Dy3 O7 80.3(3) . 6_565
O4 Dy3 O7 84.2(2) 6_564 6_565
O4 Dy3 O7 149.6(2) 1_554 6_565
O9 Dy3 O7 66.2(2) 6_565 6_565
O9 Dy3 O7 106.1(2) . 6_565
O17 Dy3 O7 80.3(3) . .
O4 Dy3 O7 149.6(2) 6_564 .
O4 Dy3 O7 84.2(2) 1_554 .
O9 Dy3 O7 106.1(2) 6_565 .
O9 Dy3 O7 66.2(2) . .
O7 Dy3 O7 69.9(3) 6_565 .
O17 Dy3 O15 121.5(4) . .
O4 Dy3 O15 69.9(2) 6_564 .
O4 Dy3 O15 69.9(2) 1_554 .
O9 Dy3 O15 78.7(3) 6_565 .
O9 Dy3 O15 78.7(3) . .
O7 Dy3 O15 140.54(19) 6_565 .
O7 Dy3 O15 140.54(18) . .
O17 Dy3 Dy4 151.7(3) . .
O4 Dy3 Dy4 113.37(18) 6_564 .
O4 Dy3 Dy4 113.37(18) 1_554 .
O9 Dy3 Dy4 37.79(14) 6_565 .
O9 Dy3 Dy4 37.79(14) . .
O7 Dy3 Dy4 76.63(15) 6_565 .
O7 Dy3 Dy4 76.63(15) . .
O15 Dy3 Dy4 86.8(3) . .
O17 Dy3 Dy2 91.0(3) . .
O4 Dy3 Dy2 120.94(18) 6_564 .
O4 Dy3 Dy2 120.94(18) 1_554 .
O9 Dy3 Dy2 75.32(14) 6_565 .
O9 Dy3 Dy2 75.32(14) . .
O7 Dy3 Dy2 36.97(15) 6_565 .
O7 Dy3 Dy2 36.97(15) . .
O15 Dy3 Dy2 147.6(3) . .
Dy4 Dy3 Dy2 60.759(17) . .
O17 Dy3 Dy1 106.56(14) . 6_565
O4 Dy3 Dy1 68.76(18) 6_564 6_565
O4 Dy3 Dy1 173.39(18) 1_554 6_565
O9 Dy3 Dy1 34.72(14) 6_565 6_565
O9 Dy3 Dy1 97.73(14) . 6_565
O7 Dy3 Dy1 33.89(14) 6_565 6_565
O7 Dy3 Dy1 95.35(15) . 6_565
O15 Dy3 Dy1 107.11(14) . 6_565
Dy4 Dy3 Dy1 60.200(11) . 6_565
Dy2 Dy3 Dy1 58.389(10) . 6_565
O17 Dy3 Dy1 106.56(14) . .
O4 Dy3 Dy1 173.39(18) 6_564 .
O4 Dy3 Dy1 68.76(18) 1_554 .
O9 Dy3 Dy1 97.73(14) 6_565 .
O9 Dy3 Dy1 34.72(14) . .
O7 Dy3 Dy1 95.35(15) 6_565 .
O7 Dy3 Dy1 33.89(14) . .
O15 Dy3 Dy1 107.11(14) . .
Dy4 Dy3 Dy1 60.200(11) . .
Dy2 Dy3 Dy1 58.389(10) . .
Dy1 Dy3 Dy1 107.340(19) 6_565 .
O19 Dy4 O6 73.9(3) . 6_565
O19 Dy4 O6 73.9(3) . .
O6 Dy4 O6 114.3(3) 6_565 .
O19 Dy4 O9 141.8(2) . .
O6 Dy4 O9 142.3(2) 6_565 .
O6 Dy4 O9 77.6(2) . .
O19 Dy4 O9 141.8(2) . 6_565
O6 Dy4 O9 77.6(2) 6_565 6_565
O6 Dy4 O9 142.3(2) . 6_565
O9 Dy4 O9 73.6(3) . 6_565
O19 Dy4 O8 83.8(5) . 6_565
O6 Dy4 O8 82.9(2) 6_565 6_565
O6 Dy4 O8 145.8(2) . 6_565
O9 Dy4 O8 107.5(2) . 6_565
O9 Dy4 O8 67.8(2) 6_565 6_565
O19 Dy4 O8 83.8(5) . .
O6 Dy4 O8 145.8(2) 6_565 .
O6 Dy4 O8 82.9(2) . .
O9 Dy4 O8 67.8(2) . .
O9 Dy4 O8 107.5(2) 6_565 .
O8 Dy4 O8 68.9(3) 6_565 .
O19 Dy4 O16 116.2(7) . .
O6 Dy4 O16 72.8(2) 6_565 .
O6 Dy4 O16 72.8(2) . .
O9 Dy4 O16 77.8(3) . .
O9 Dy4 O16 77.8(3) 6_565 .
O8 Dy4 O16 141.34(19) 6_565 .
O8 Dy4 O16 141.34(19) . .
O19 Dy4 O18 14.1(6) . .
O6 Dy4 O18 81.1(3) 6_565 .
O6 Dy4 O18 81.1(3) . .
O9 Dy4 O18 136.5(3) . .
O9 Dy4 O18 136.5(2) 6_565 .
O8 Dy4 O18 72.3(4) 6_565 .
O8 Dy4 O18 72.3(4) . .
O16 Dy4 O18 130.3(5) . .
O19 Dy4 Dy3 158.1(6) . .
O6 Dy4 Dy3 115.54(17) 6_565 .
O6 Dy4 Dy3 115.54(17) . .
O9 Dy4 Dy3 38.21(14) . .
O9 Dy4 Dy3 38.21(14) 6_565 .
O8 Dy4 Dy3 78.18(14) 6_565 .
O8 Dy4 Dy3 78.18(14) . .
O16 Dy4 Dy3 85.7(3) . .
O18 Dy4 Dy3 144.0(4) . .
O19 Dy4 Dy2 97.2(6) . .
O6 Dy4 Dy2 119.84(17) 6_565 .
O6 Dy4 Dy2 119.84(17) . .
O9 Dy4 Dy2 75.65(14) . .
O9 Dy4 Dy2 75.65(14) 6_565 .
O8 Dy4 Dy2 37.11(14) 6_565 .
O8 Dy4 Dy2 37.11(14) . .
O16 Dy4 Dy2 146.6(3) . .
O18 Dy4 Dy2 83.1(4) . .
Dy3 Dy4 Dy2 60.914(18) . .
O19 Dy4 Dy1 108.0(3) . .
O6 Dy4 Dy1 177.80(17) 6_565 .
O6 Dy4 Dy1 67.58(16) . .
O9 Dy4 Dy1 36.15(15) . .
O9 Dy4 Dy1 100.23(14) 6_565 .
O8 Dy4 Dy1 96.15(14) 6_565 .
O8 Dy4 Dy1 34.60(14) . .
O16 Dy4 Dy1 107.04(16) . .
O18 Dy4 Dy1 100.5(2) . .
Dy3 Dy4 Dy1 62.288(12) . .
Dy2 Dy4 Dy1 59.099(11) . .
C9 N1 N2 104.8(9) . .
N3 N2 N1 109.0(9) . .
N2 N3 N4 109.7(9) . .
C9 N4 N3 104.3(9) . .
N6 N5 C15 105.5(11) . .
N5 N6 N6 108.2(9) . 2_656
N7 N7 C16 91.6(11) 6_565 6_565
N7 N7 C16 47.9(5) 6_565 .
C16 N7 C16 43.7(13) 6_565 .
N7 N7 C18 72.9(4) 6_565 .
C16 N7 C18 160.6(17) 6_565 .
C16 N7 C18 119.7(9) . .
N7 N7 C19 155.9(12) 6_565 .
C16 N7 C19 73.6(14) 6_565 .
C16 N7 C19 114.9(11) . .
C18 N7 C19 116.6(10) . .
N7 N7 C17 151.7(9) 6_565 6_565
C16 N7 C17 70.1(11) 6_565 6_565
C16 N7 C17 110.8(11) . 6_565
C18 N7 C17 128.6(10) . 6_565
C19 N7 C17 39.4(13) . 6_565
C20 N8 C22 127.7(15) . .
C20 N8 C22 124.4(16) . 5_667
C22 N8 C22 107.9(15) . 5_667
C1 O1 Dy1 132.4(7) . .
C1 O2 Dy2 142.7(7) . .
C2 O3 Dy1 137.0(12) . 1_556
C2 O4 Dy3 135.5(10) . 1_556
C10 O5 Dy1 132.7(6) . .
C10 O6 Dy4 142.9(6) . .
Dy1 O7 Dy2 105.9(2) . .
Dy1 O7 Dy3 111.1(2) . .
Dy2 O7 Dy3 105.8(2) . .
Dy1 O7 H7A 111.3 . .
Dy2 O7 H7A 111.3 . .
Dy3 O7 H7A 111.3 . .
Dy1 O8 Dy2 107.0(2) . .
Dy1 O8 Dy4 109.0(2) . .
Dy2 O8 Dy4 105.5(2) . .
Dy1 O8 H8B 111.7 . .
Dy2 O8 H8B 111.7 . .
Dy4 O8 H8B 111.7 . .
Dy4 O9 Dy3 104.0(2) . .
Dy4 O9 Dy1 108.2(2) . .
Dy3 O9 Dy1 110.6(2) . .
Dy4 O9 H9A 111.3 . .
Dy3 O9 H9A 111.3 . .
Dy1 O9 H9A 111.3 . .
O11 O11 Dy1 101(3) 7_556 .
O11 O11 Dy1 64(3) 7_556 7_556
Dy1 O11 Dy1 165.3(6) . 7_556
Dy1 O12 H12A 65(10) . .
Dy2 O13 H13A 91(10) . .
Dy2 O13 H13C 159(10) . .
H13A O13 H13C 109.8(17) . .
Dy2 O14 H14A 100(10) . .
Dy3 O15 H15A 113(10) . .
Dy4 O16 H16A 117(10) . .
C16 O17 C16 43.9(11) 6_565 .
C16 O17 Dy3 156.2(7) 6_565 .
C16 O17 Dy3 156.2(7) . .
C20 O18 Dy4 133.7(13) . .
O2 C1 O1 123.3(10) . .
O2 C1 C3 118.8(10) . .
O1 C1 C3 117.8(9) . .
O3 C2 O4 124.4(15) . .
O3 C2 C5 121.8(15) . .
O4 C2 C5 113.8(14) . .
C8 C3 C4 119.0(9) . .
C8 C3 C1 122.1(9) . .
C4 C3 C1 118.7(9) . .
C5 C4 C3 120.7(10) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C6 C5 C4 119.2(10) . .
C6 C5 C2 119.0(11) . .
C4 C5 C2 121.4(11) . .
C5 C6 C7 121.5(10) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C8 C7 C6 118.1(10) . .
C8 C7 C9 122.7(9) . .
C6 C7 C9 118.9(9) . .
C7 C8 C3 121.4(9) . .
C7 C8 H8A 119.3 . .
C3 C8 H8A 119.3 . .
N1 C9 N4 112.1(9) . .
N1 C9 C7 124.2(9) . .
N4 C9 C7 123.6(9) . .
O6 C10 O5 125.0(8) . .
O6 C10 C12 116.7(8) . .
O5 C10 C12 118.3(8) . .
C12 C11 C12 121.3(12) . 2_656
C12 C11 H11A 119.3 . .
C12 C11 H11A 119.3 2_656 .
C13 C12 C11 119.4(10) . .
C13 C12 C10 120.5(9) . .
C11 C12 C10 120.0(8) . .
C12 C13 C14 119.1(10) . .
C12 C13 H13B 120.4 . .
C14 C13 H13B 120.4 . .
C13 C14 C13 121.5(13) . 2_656
C13 C14 C15 119.3(7) . .
C13 C14 C15 119.3(7) 2_656 .
N5 C15 N5 111.4(14) . 2_656
N5 C15 C14 124.3(7) . .
N5 C15 C14 124.3(7) 2_656 .
C16 C16 N7 88.4(11) 6_565 6_565
C16 C16 O17 68.1(5) 6_565 .
N7 C16 O17 151.5(18) 6_565 .
C16 C16 N7 47.9(5) 6_565 .
N7 C16 N7 40.6(12) 6_565 .
O17 C16 N7 114.1(10) . .
C16 C16 C17 150.4(11) 6_565 .
N7 C16 C17 71.4(14) 6_565 .
O17 C16 C17 122.4(12) . .
N7 C16 C17 109.2(10) . .
C16 C16 C19 149.8(9) 6_565 6_565
N7 C16 C19 68.0(11) 6_565 6_565
O17 C16 C19 139.3(11) . 6_565
N7 C16 C19 106.5(10) . 6_565
C17 C16 C19 38.8(13) . 6_565
C19 C17 C16 72.5(16) 6_565 .
C19 C17 N7 68.9(12) 6_565 6_565
C16 C17 N7 38.5(5) . 6_565
N7 C18 N7 34.3(9) . 6_565
C17 C19 N7 71.8(16) 6_565 .
C17 C19 C16 68.7(12) 6_565 6_565
N7 C19 C16 38.4(5) . 6_565
O18 C20 N8 120.6(12) . .
O18 C20 C21 122.8(12) . .
N8 C20 C21 116.7(12) . .
N8 C22 N8 72.1(15) . 5_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O8 2.305(6) .
Dy1 O3' 2.310(19) .
Dy1 O1 2.325(8) .
Dy1 O7 2.341(6) .
Dy1 O3 2.354(14) 1_554
Dy1 O5 2.362(6) .
Dy1 O9 2.384(6) .
Dy1 O10 2.495(11) .
Dy1 O11 2.572(18) .
Dy1 O12 2.742(11) .
Dy1 O11 2.809(17) 7_556
Dy1 Dy2 3.7803(6) .
Dy1 H12A 2.5(2) .
Dy2 O2 2.312(7) 6_565
Dy2 O2 2.312(7) .
Dy2 O14 2.373(9) .
Dy2 O13 2.375(10) .
Dy2 O7 2.395(6) .
Dy2 O7 2.395(6) 6_565
Dy2 O8 2.396(6) 6_565
Dy2 O8 2.396(6) .
Dy2 Dy1 3.7803(6) 6_565
Dy2 Dy4 3.8261(9) .
Dy2 Dy3 3.8319(9) .
Dy2 H13A 2.53(14) .
Dy3 O17 2.318(8) .
Dy3 O4 2.369(7) 6_564
Dy3 O4 2.369(7) 1_554
Dy3 O9 2.379(6) 6_565
Dy3 O9 2.379(6) .
Dy3 O7 2.410(6) 6_565
Dy3 O7 2.410(6) .
Dy3 O15 2.457(10) .
Dy3 Dy4 3.7318(9) .
Dy3 Dy1 3.9167(6) 6_565
Dy4 O19 2.26(2) .
Dy4 O6 2.304(6) 6_565
Dy4 O6 2.304(6) .
Dy4 O9 2.357(6) .
Dy4 O9 2.357(6) 6_565
Dy4 O8 2.410(6) 6_565
Dy4 O8 2.410(6) .
Dy4 O16 2.447(11) .
Dy4 O18 2.449(17) .
N1 C9 1.316(13) .
N1 N2 1.347(13) .
N2 N3 1.309(13) .
N3 N4 1.338(13) .
N4 C9 1.335(13) .
N5 N6 1.320(8) .
N5 C15 1.324(14) .
N6 N6 1.35(3) 2_656
N7 N7 0.87(2) 6_565
N7 C16 0.994(10) 6_565
N7 C16 1.340(8) .
N7 C18 1.480(8) .
N7 C19 1.485(8) .
N7 C17 1.51(2) 6_565
N8 C20 1.304(8) .
N8 C22 1.462(9) .
N8 C22 1.82(4) 5_667
O1 C1 1.253(13) .
O2 C1 1.234(12) .
O3 C2 1.23(2) .
O3 Dy1 2.354(14) 1_556
O4 C2 1.265(19) .
O4 Dy3 2.369(7) 1_556
O5 C10 1.263(11) .
O6 C10 1.240(11) .
O7 H7A 0.9800 .
O8 H8B 0.9800 .
O9 H9A 0.9800 .
O11 O11 0.73(3) 7_556
O11 Dy1 2.809(17) 7_556
O12 H12A 0.854(10) .
O13 H13A 0.849(10) .
O13 H13C 0.849(10) .
O14 H14A 0.850(9) .
O15 H15A 0.7(2) .
O16 H16A 0.7(2) .
O17 C16 1.239(8) 6_565
O17 C16 1.239(8) .
O18 C20 1.225(9) .
C1 C3 1.481(14) .
C2 C5 1.522(19) .
C3 C8 1.390(14) .
C3 C4 1.399(14) .
C4 C5 1.383(15) .
C4 H4A 0.9300 .
C5 C6 1.376(16) .
C6 C7 1.410(14) .
C6 H6A 0.9300 .
C7 C8 1.381(14) .
C7 C9 1.462(14) .
C8 H8A 0.9300 .
C10 C12 1.505(12) .
C11 C12 1.384(11) .
C11 C12 1.384(11) 2_656
C11 H11A 0.9300 .
C12 C13 1.375(13) .
C13 C14 1.386(12) .
C13 H13B 0.9300 .
C14 C13 1.386(12) 2_656
C14 C15 1.48(2) .
C15 N5 1.324(14) 2_656
C16 C16 0.93(2) 6_565
C16 N7 0.994(10) 6_565
C16 C17 1.500(9) .
C16 C19 1.54(2) 6_565
C17 C19 1.01(3) 6_565
C17 N7 1.51(2) 6_565
C18 N7 1.480(8) 6_565
C19 C17 1.01(3) 6_565
C19 C16 1.54(2) 6_565
C20 C21 1.487(8) .
C22 N8 1.82(4) 5_667
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.201 0.000 190 32 ' '
2 0.000 0.799 0.000 190 32 ' '
3 0.500 0.299 0.000 190 32 ' '
4 0.500 0.701 0.000 190 32 ' '
