#------------------------------------------------------------------------------
#$Date: 2017-09-09 05:34:06 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/90/7229095.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_7229095
loop_
_publ_author_name
'Xue, Yuanshan'
'Shi, Dayou'
'Zhang, Haitao'
'Ju, Weiwei'
'Mei, Hua'
'Xu, Yan'
_publ_section_title
;
 A Series of Color-Tunable Light-Emitting Open-Framework Lanthanide
 Sulfates Containing Extra-Large 36-Membered Ring Channels
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01319A
_journal_year                    2017
_chemical_formula_sum            'C28 H136 Dy10 N14 O82 S16'
_chemical_formula_weight         4119.46
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0542(5)
_cell_length_b                   16.0542(5)
_cell_length_c                   22.7238(14)
_cell_measurement_reflns_used    6366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.53
_cell_volume                     5856.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    6.688
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_description       block
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+47.8672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
_reflns_number_total             5482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01319a2.cif
_cod_data_source_block           zht-3-1
_cod_original_cell_volume        5856.8(5)
_cod_database_code               7229095
_shelx_shelxl_version_number     2014/7
_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_min   0.414
_shelx_estimated_absorpt_t_max   0.501
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
Dy1 Dy 0.42107(2) 0.20062(2) 0.24507(2) 0.03457(9) Uani 1 1 d . . .
Dy2 Dy 0.42592(2) 0.41749(2) 0.09292(2) 0.04065(10) Uani 1 1 d . . .
Dy3 Dy 0.2500 0.2500 0.12941(2) 0.02979(12) Uani 1 2 d S T P
S1 S 0.45732(12) 0.19772(12) 0.09123(8) 0.0377(5) Uani 1 1 d . . .
S2 S 0.51620(13) 0.39612(14) 0.23549(8) 0.0445(5) Uani 1 1 d . . .
S3 S 0.38593(13) 0.47908(14) -0.03164(8) 0.0472(6) Uani 1 1 d . . .
S4 S 0.34927(15) 0.56525(13) 0.16404(9) 0.0523(6) Uani 1 1 d . . .
O1 O 0.2958(3) 0.1607(3) 0.20231(16) 0.0205(10) Uani 1 1 d . . .
O2 O 0.3603(3) 0.3095(3) 0.18484(17) 0.0227(11) Uani 1 1 d . . .
O3 O 0.3032(3) 0.3518(3) 0.07680(16) 0.0232(11) Uani 1 1 d . . .
O4 O 0.3663(3) 0.1854(3) 0.0855(2) 0.0424(14) Uani 1 1 d . . .
O5 O 0.4767(3) 0.2838(3) 0.0752(2) 0.0439(14) Uani 1 1 d . . .
O6 O 0.3204(3) 0.4756(3) 0.1576(2) 0.0490(15) Uani 1 1 d . . .
O7 O 0.4798(3) 0.1847(3) 0.1535(2) 0.0454(15) Uani 1 1 d . . .
O8 O 0.4424(3) 0.4376(4) 0.2608(2) 0.0478(15) Uani 1 1 d . . .
O9 O 0.5012(3) 0.1411(4) 0.0531(2) 0.0529(16) Uani 1 1 d . . .
O10 O 0.5139(3) 0.3068(4) 0.2521(2) 0.0478(15) Uani 1 1 d . . .
O11 O 0.4250(4) 0.3988(4) -0.0159(2) 0.0548(17) Uani 1 1 d . . .
O12 O 0.5149(3) 0.4031(3) 0.1712(2) 0.0470(15) Uani 1 1 d . . .
O13 O 0.3604(3) 0.5148(3) 0.0260(2) 0.0486(15) Uani 1 1 d . . .
O14 O 0.5908(4) 0.4350(4) 0.2592(2) 0.0588(18) Uani 1 1 d . . .
O15 O 0.3153(4) 0.4694(3) -0.0701(3) 0.067(2) Uani 1 1 d D . .
O16 O 0.2929(4) 0.6200(4) 0.1330(3) 0.0627(19) Uani 1 1 d . . .
O17 O 0.4320(4) 0.5646(4) 0.1365(2) 0.0572(17) Uani 1 1 d . . .
O18 O 0.4475(4) 0.5353(4) -0.0581(2) 0.0605(18) Uani 1 1 d . . .
O19 O 0.3527(4) 0.5804(4) 0.2277(3) 0.0634(19) Uani 1 1 d . . .
C1 C 0.3722(8) -0.0181(7) 0.1031(4) 0.082(4) Uani 1 1 d . . .
H1A H 0.3460 -0.0050 0.1400 0.122 Uiso 1 1 calc R U .
H1B H 0.3778 -0.0774 0.0995 0.122 Uiso 1 1 calc R U .
H1C H 0.4263 0.0073 0.1017 0.122 Uiso 1 1 calc R U .
C2 C 0.3564(7) -0.0036(8) -0.0030(4) 0.092(4) Uani 1 1 d . . .
H2A H 0.3202 0.0187 -0.0327 0.138 Uiso 1 1 calc R U .
H2B H 0.4103 0.0221 -0.0061 0.138 Uiso 1 1 calc R U .
H2C H 0.3618 -0.0626 -0.0083 0.138 Uiso 1 1 calc R U .
C3 C 0.5354(9) 0.2502(8) -0.0816(5) 0.107(5) Uani 1 1 d . U .
H3A H 0.4872 0.2742 -0.0999 0.161 Uiso 1 1 calc R U .
H3B H 0.5754 0.2356 -0.1112 0.161 Uiso 1 1 calc R U .
H3C H 0.5194 0.2012 -0.0602 0.161 Uiso 1 1 calc R U .
C4 C 0.6453(8) 0.2828(8) -0.0103(6) 0.121(5) Uani 1 1 d . U .
H4A H 0.6650 0.3262 0.0152 0.182 Uiso 1 1 calc R U .
H4B H 0.6318 0.2345 0.0127 0.182 Uiso 1 1 calc R U .
H4C H 0.6878 0.2689 -0.0383 0.182 Uiso 1 1 calc R U .
C5 C 0.5704(12) 0.6404(13) 0.2415(8) 0.181(8) Uani 1 1 d . U .
H5A H 0.5457 0.6602 0.2056 0.271 Uiso 1 1 calc R U .
H5B H 0.6075 0.6820 0.2568 0.271 Uiso 1 1 calc R U .
H5C H 0.6010 0.5902 0.2337 0.271 Uiso 1 1 calc R U .
C6 C 0.5251(11) 0.5934(9) 0.3408(6) 0.130(6) Uani 1 1 d . U .
H6A H 0.4746 0.5859 0.3628 0.196 Uiso 1 1 calc R U .
H6B H 0.5537 0.5411 0.3376 0.196 Uiso 1 1 calc R U .
H6C H 0.5601 0.6329 0.3607 0.196 Uiso 1 1 calc R U .
C7 C 0.2404(14) 0.8202(9) 0.3419(7) 0.082(6) Uani 0.5 1 d D U P
H7A H 0.2334 0.8711 0.3203 0.123 Uiso 0.5 1 calc R U P
H7B H 0.1924 0.8109 0.3662 0.123 Uiso 0.5 1 calc R U P
H7C H 0.2891 0.8241 0.3662 0.123 Uiso 0.5 1 calc R U P
C8 C 0.2189(17) 0.263(2) -0.0697(7) 0.166(5) Uani 0.5 1 d D U P
H8A H 0.1704 0.2875 -0.0871 0.248 Uiso 0.5 1 d R U P
H8B H 0.2463 0.3025 -0.0449 0.248 Uiso 0.5 1 d R U P
H8C H 0.2025 0.2153 -0.0466 0.248 Uiso 0.5 1 d R U P
N1 N 0.3215(5) 0.0134(5) 0.0551(3) 0.059(2) Uani 1 1 d . . .
H1D H 0.3155 0.0682 0.0593 0.071 Uiso 1 1 calc R U .
H1E H 0.2711 -0.0095 0.0573 0.071 Uiso 1 1 calc R U .
N2 N 0.5724(5) 0.3109(5) -0.0408(4) 0.084(3) Uani 1 1 d . . .
H2D H 0.5854 0.3566 -0.0610 0.101 Uiso 1 1 calc R U .
H2E H 0.5341 0.3250 -0.0143 0.101 Uiso 1 1 calc R U .
N3 N 0.5057(9) 0.6235(8) 0.2840(5) 0.155(6) Uani 1 1 d . . .
H3D H 0.4771 0.6704 0.2887 0.186 Uiso 1 1 calc R U .
H3E H 0.4712 0.5868 0.2676 0.186 Uiso 1 1 calc R U .
N4 N 0.2500 0.7500 0.3002(9) 0.104(7) Uani 0.5 2 d DS TU P
H4D H 0.2967 0.7551 0.2786 0.125 Uiso 0.5 1 d R U P
O1W O 0.2834(6) 0.5507(7) -0.1739(5) 0.147(4) Uani 1 1 d . U .
N5 N 0.2500 0.2500 -0.1290(6) 0.168(5) Uani 0.5 2 d DS TU P
H5D H 0.2715 0.2909 -0.1515 0.202 Uiso 0.5 1 d R U P
O2W O 0.1611(13) 0.7110(11) 0.2040(8) 0.120(6) Uani 0.5 1 d . U P
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'
S S 0.1246 0.1234 '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
O10 Dy1 O7 83.01(19) . .
O10 Dy1 O8 132.4(2) . 7_566
O7 Dy1 O8 77.92(19) . 7_566
O10 Dy1 O1 143.59(17) . .
O7 Dy1 O1 86.90(16) . .
O8 Dy1 O1 78.57(17) 7_566 .
O10 Dy1 O1 80.91(17) . 8_656
O7 Dy1 O1 139.86(16) . 8_656
O8 Dy1 O1 137.76(17) 7_566 8_656
O1 Dy1 O1 84.7(2) . 8_656
O10 Dy1 O6 78.51(18) . 7_566
O7 Dy1 O6 131.90(19) . 7_566
O8 Dy1 O6 82.64(18) 7_566 7_566
O1 Dy1 O6 131.45(16) . 7_566
O1 Dy1 O6 79.99(16) 8_656 7_566
O10 Dy1 O2 76.28(17) . .
O7 Dy1 O2 74.60(16) . .
O8 Dy1 O2 136.76(16) 7_566 .
O1 Dy1 O2 67.31(14) . .
O1 Dy1 O2 65.94(13) 8_656 .
O6 Dy1 O2 140.13(16) 7_566 .
O10 Dy1 O2 133.97(16) . 7_566
O7 Dy1 O2 143.02(16) . 7_566
O8 Dy1 O2 74.94(16) 7_566 7_566
O1 Dy1 O2 63.54(13) . 7_566
O1 Dy1 O2 62.90(13) 8_656 7_566
O6 Dy1 O2 68.47(16) 7_566 7_566
O2 Dy1 O2 109.93(18) . 7_566
O10 Dy1 O19 67.0(2) . 7_566
O7 Dy1 O19 77.80(18) . 7_566
O8 Dy1 O19 66.5(2) 7_566 7_566
O1 Dy1 O19 143.94(17) . 7_566
O1 Dy1 O19 127.27(16) 8_656 7_566
O6 Dy1 O19 54.10(18) 7_566 7_566
O2 Dy1 O19 136.14(16) . 7_566
O2 Dy1 O19 112.67(15) 7_566 7_566
O10 Dy1 S4 70.60(14) . 7_566
O7 Dy1 S4 105.02(13) . 7_566
O8 Dy1 S4 72.93(14) 7_566 7_566
O1 Dy1 S4 145.70(11) . 7_566
O1 Dy1 S4 103.83(10) 8_656 7_566
O6 Dy1 S4 26.88(14) 7_566 7_566
O2 Dy1 S4 146.59(11) . 7_566
O2 Dy1 S4 90.51(10) 7_566 7_566
O19 Dy1 S4 27.22(13) 7_566 7_566
O10 Dy1 Dy3 111.03(13) . .
O7 Dy1 Dy3 72.56(13) . .
O8 Dy1 Dy3 104.16(13) 7_566 .
O1 Dy1 Dy3 32.97(10) . .
O1 Dy1 Dy3 79.39(9) 8_656 .
O6 Dy1 Dy3 155.45(13) 7_566 .
O2 Dy1 Dy3 35.53(10) . .
O2 Dy1 Dy3 90.24(9) 7_566 .
O19 Dy1 Dy3 150.25(12) 7_566 .
S4 Dy1 Dy3 176.68(5) 7_566 .
O3 Dy2 O12 128.33(16) . .
O3 Dy2 O18 149.66(17) . 5_665
O12 Dy2 O18 75.59(19) . 5_665
O3 Dy2 O5 81.20(17) . .
O12 Dy2 O5 79.81(19) . .
O18 Dy2 O5 86.3(2) 5_665 .
O3 Dy2 O13 79.69(17) . .
O12 Dy2 O13 145.41(19) . .
O18 Dy2 O13 87.43(19) 5_665 .
O5 Dy2 O13 129.62(17) . .
O3 Dy2 O6 70.75(17) . .
O12 Dy2 O6 90.21(18) . .
O18 Dy2 O6 134.0(2) 5_665 .
O5 Dy2 O6 134.58(18) . .
O13 Dy2 O6 80.17(17) . .
O3 Dy2 O11 77.17(16) . .
O12 Dy2 O11 139.61(18) . .
O18 Dy2 O11 72.80(19) 5_665 .
O5 Dy2 O11 73.73(18) . .
O13 Dy2 O11 56.74(18) . .
O6 Dy2 O11 130.00(18) . .
O3 Dy2 O17 121.68(17) . .
O12 Dy2 O17 76.66(19) . .
O18 Dy2 O17 78.3(2) 5_665 .
O5 Dy2 O17 154.41(19) . .
O13 Dy2 O17 70.43(18) . .
O6 Dy2 O17 55.85(18) . .
O11 Dy2 O17 119.68(18) . .
O3 Dy2 S3 79.56(10) . .
O12 Dy2 S3 151.54(14) . .
O18 Dy2 S3 76.22(14) 5_665 .
O5 Dy2 S3 102.17(12) . .
O13 Dy2 S3 28.47(13) . .
O6 Dy2 S3 106.78(13) . .
O11 Dy2 S3 28.51(14) . .
O17 Dy2 S3 93.89(13) . .
O3 Dy2 S4 95.44(11) . .
O12 Dy2 S4 85.45(14) . .
O18 Dy2 S4 105.97(17) 5_665 .
O5 Dy2 S4 157.90(12) . .
O13 Dy2 S4 70.35(13) . .
O6 Dy2 S4 28.39(14) . .
O11 Dy2 S4 127.08(14) . .
O17 Dy2 S4 27.76(14) . .
S3 Dy2 S4 98.65(6) . .
O3 Dy2 Dy3 26.25(10) . .
O12 Dy2 Dy3 102.23(13) . .
O18 Dy2 Dy3 156.37(16) 5_665 .
O5 Dy2 Dy3 70.27(13) . .
O13 Dy2 Dy3 104.96(13) . .
O6 Dy2 Dy3 68.86(13) . .
O11 Dy2 Dy3 96.94(14) . .
O17 Dy2 Dy3 124.62(13) . .
S3 Dy2 Dy3 105.14(4) . .
S4 Dy2 Dy3 97.21(4) . .
O3 Dy3 O3 114.1(2) . 2
O3 Dy3 O1 136.68(15) . .
O3 Dy3 O1 93.02(14) 2 .
O3 Dy3 O1 93.02(14) . 2
O3 Dy3 O1 136.68(15) 2 2
O1 Dy3 O1 88.40(19) . 2
O3 Dy3 O4 77.83(17) . .
O3 Dy3 O4 75.52(17) 2 .
O1 Dy3 O4 77.20(15) . .
O1 Dy3 O4 145.97(16) 2 .
O3 Dy3 O4 75.52(17) . 2
O3 Dy3 O4 77.83(17) 2 2
O1 Dy3 O4 145.97(16) . 2
O1 Dy3 O4 77.20(15) 2 2
O4 Dy3 O4 129.9(2) . 2
O3 Dy3 O2 151.39(15) . 2
O3 Dy3 O2 72.52(14) 2 2
O1 Dy3 O2 66.89(14) . 2
O1 Dy3 O2 68.39(14) 2 2
O4 Dy3 O2 129.65(16) . 2
O4 Dy3 O2 79.13(16) 2 2
O3 Dy3 O2 72.52(14) . .
O3 Dy3 O2 151.39(15) 2 .
O1 Dy3 O2 68.39(14) . .
O1 Dy3 O2 66.89(14) 2 .
O4 Dy3 O2 79.13(16) . .
O4 Dy3 O2 129.65(16) 2 .
O2 Dy3 O2 115.90(19) 2 .
O3 Dy3 Dy1 104.19(11) . .
O3 Dy3 Dy1 119.43(11) 2 .
O1 Dy3 Dy1 33.17(10) . .
O1 Dy3 Dy1 82.33(10) 2 .
O4 Dy3 Dy1 68.70(12) . .
O4 Dy3 Dy1 159.47(12) 2 .
O2 Dy3 Dy1 94.95(10) 2 .
O2 Dy3 Dy1 36.43(10) . .
O3 Dy3 Dy1 119.43(11) . 2
O3 Dy3 Dy1 104.20(11) 2 2
O1 Dy3 Dy1 82.33(10) . 2
O1 Dy3 Dy1 33.17(10) 2 2
O4 Dy3 Dy1 159.47(12) . 2
O4 Dy3 Dy1 68.70(12) 2 2
O2 Dy3 Dy1 36.43(10) 2 2
O2 Dy3 Dy1 94.95(10) . 2
Dy1 Dy3 Dy1 94.808(14) . 2
O3 Dy3 Dy2 27.13(11) . .
O3 Dy3 Dy2 131.57(11) 2 .
O1 Dy3 Dy2 109.99(10) . .
O1 Dy3 Dy2 87.50(10) 2 .
O4 Dy3 Dy2 69.39(13) . .
O4 Dy3 Dy2 100.13(13) 2 .
O2 Dy3 Dy2 155.54(10) 2 .
O2 Dy3 Dy2 46.41(9) . .
Dy1 Dy3 Dy2 77.141(8) . .
Dy1 Dy3 Dy2 120.272(9) 2 .
O3 Dy3 Dy2 131.58(11) . 2
O3 Dy3 Dy2 27.13(11) 2 2
O1 Dy3 Dy2 87.50(10) . 2
O1 Dy3 Dy2 109.99(10) 2 2
O4 Dy3 Dy2 100.13(13) . 2
O4 Dy3 Dy2 69.39(13) 2 2
O2 Dy3 Dy2 46.41(9) 2 2
O2 Dy3 Dy2 155.54(10) . 2
Dy1 Dy3 Dy2 120.271(9) . 2
Dy1 Dy3 Dy2 77.140(8) 2 2
Dy2 Dy3 Dy2 155.991(15) . 2
O9 S1 O5 110.0(3) . .
O9 S1 O7 111.6(3) . .
O5 S1 O7 108.7(3) . .
O9 S1 O4 110.2(3) . .
O5 S1 O4 108.3(3) . .
O7 S1 O4 107.9(3) . .
O14 S2 O12 110.3(3) . .
O14 S2 O8 108.9(4) . .
O12 S2 O8 110.1(3) . .
O14 S2 O10 109.9(4) . .
O12 S2 O10 109.1(3) . .
O8 S2 O10 108.5(3) . .
O15 S3 O18 110.4(3) . .
O15 S3 O11 112.7(4) . .
O18 S3 O11 110.5(3) . .
O15 S3 O13 111.0(3) . .
O18 S3 O13 108.0(3) . .
O11 S3 O13 103.9(3) . .
O15 S3 Dy2 133.6(3) . .
O18 S3 Dy2 115.8(2) . .
O11 S3 Dy2 53.6(2) . .
O13 S3 Dy2 50.9(2) . .
O16 S4 O17 111.3(4) . .
O16 S4 O19 113.7(4) . .
O17 S4 O19 112.8(4) . .
O16 S4 O6 109.8(4) . .
O17 S4 O6 103.2(3) . .
O19 S4 O6 105.2(3) . .
O16 S4 Dy2 117.2(3) . .
O17 S4 Dy2 54.4(2) . .
O19 S4 Dy2 128.4(3) . .
O6 S4 Dy2 49.5(2) . .
O16 S4 Dy1 126.7(3) . 8_656
O17 S4 Dy1 119.7(2) . 8_656
O19 S4 Dy1 59.6(3) . 8_656
O6 S4 Dy1 45.66(19) . 8_656
Dy2 S4 Dy1 83.30(5) . 8_656
Dy3 O1 Dy1 113.86(17) . .
Dy3 O1 Dy1 120.38(18) . 7_566
Dy1 O1 Dy1 120.37(15) . 7_566
Dy3 O2 Dy1 108.04(16) . .
Dy3 O2 Dy1 108.86(15) . 8_656
Dy1 O2 Dy1 107.66(14) . 8_656
Dy3 O3 Dy2 126.62(18) . .
S1 O4 Dy3 133.2(3) . .
S1 O5 Dy2 138.9(3) . .
S4 O6 Dy1 107.5(3) . 8_656
S4 O6 Dy2 102.1(3) . .
Dy1 O6 Dy2 121.0(2) 8_656 .
S1 O7 Dy1 138.8(3) . .
S2 O8 Dy1 136.2(3) . 8_656
S2 O10 Dy1 136.4(3) . .
S3 O11 Dy2 97.9(3) . .
S2 O12 Dy2 142.2(3) . .
S3 O13 Dy2 100.6(3) . .
S4 O17 Dy2 97.9(3) . .
S3 O18 Dy2 159.3(4) . 5_665
S4 O19 Dy1 93.2(3) . 8_656
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C3 H3A 109.5 . .
N2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 H6A 109.5 . .
N3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C8 C8 N5 68.2(11) 2 .
C8 C8 H8A 155.2 2 .
N5 C8 H8A 87.4 . .
C8 C8 H8B 79.9 2 .
N5 C8 H8B 118.6 . .
H8A C8 H8B 109.5 . .
C8 C8 H8C 87.7 2 .
N5 C8 H8C 119.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C1 N1 C2 113.5(8) . .
C1 N1 H1D 108.9 . .
C2 N1 H1D 108.9 . .
C1 N1 H1E 108.9 . .
C2 N1 H1E 108.9 . .
H1D N1 H1E 107.7 . .
C4 N2 C3 115.2(10) . .
C4 N2 H2D 108.5 . .
C3 N2 H2D 108.5 . .
C4 N2 H2E 108.5 . .
C3 N2 H2E 108.5 . .
H2D N2 H2E 107.5 . .
C6 N3 C5 121.2(15) . .
C6 N3 H3D 107.0 . .
C5 N3 H3D 107.0 . .
C6 N3 H3E 107.0 . .
C5 N3 H3E 107.0 . .
H3D N3 H3E 106.8 . .
C7 N4 C7 100.5(18) 2_565 .
C7 N4 H4D 109.4 2_565 .
C7 N4 H4D 111.5 . .
C8 N5 C8 44(2) . 2
C8 N5 H5D 123.9 . .
C8 N5 H5D 119.7 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O10 2.270(6) .
Dy1 O7 2.299(5) .
Dy1 O8 2.316(5) 7_566
Dy1 O1 2.323(4) .
Dy1 O1 2.343(4) 8_656
Dy1 O6 2.402(5) 7_566
Dy1 O2 2.425(4) .
Dy1 O2 2.589(4) 7_566
Dy1 O19 2.767(6) 7_566
Dy1 S4 3.204(2) 7_566
Dy1 Dy3 3.8830(4) .
Dy2 O3 2.265(4) .
Dy2 O12 2.294(5) .
Dy2 O18 2.309(6) 5_665
Dy2 O5 2.331(5) .
Dy2 O13 2.421(5) .
Dy2 O6 2.430(5) .
Dy2 O11 2.491(5) .
Dy2 O17 2.563(6) .
Dy2 S3 3.0661(19) .
Dy2 S4 3.123(2) .
Dy2 Dy3 3.9868(4) .
Dy3 O3 2.197(4) .
Dy3 O3 2.197(4) 2
Dy3 O1 2.310(4) .
Dy3 O1 2.310(4) 2
Dy3 O4 2.357(5) .
Dy3 O4 2.357(5) 2
Dy3 O2 2.373(4) 2
Dy3 O2 2.373(4) .
Dy3 Dy1 3.8831(4) 2
Dy3 Dy2 3.9868(4) 2
S1 O9 1.439(6) .
S1 O5 1.462(6) .
S1 O7 1.476(5) .
S1 O4 1.481(6) .
S2 O14 1.454(6) .
S2 O12 1.464(5) .
S2 O8 1.475(6) .
S2 O10 1.483(6) .
S3 O15 1.439(6) .
S3 O18 1.467(6) .
S3 O11 1.477(6) .
S3 O13 1.487(5) .
S4 O16 1.446(6) .
S4 O17 1.468(6) .
S4 O19 1.468(6) .
S4 O6 1.518(6) .
S4 Dy1 3.204(2) 8_656
O1 Dy1 2.343(4) 7_566
O2 Dy1 2.589(4) 8_656
O6 Dy1 2.402(5) 8_656
O8 Dy1 2.316(5) 8_656
O18 Dy2 2.309(6) 5_665
O19 Dy1 2.767(6) 8_656
C1 N1 1.453(12) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.459(12) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 N2 1.470(15) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N2 1.433(14) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N3 1.44(2) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N3 1.412(18) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N4 1.479(15) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C8 1.08(5) 2
C8 N5 1.451(16) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N1 H1D 0.8900 .
N1 H1E 0.8900 .
N2 H2D 0.8900 .
N2 H2E 0.8900 .
N3 H3D 0.8900 .
N3 H3E 0.8900 .
N4 C7 1.479(15) 2_565
N4 H4D 0.9000 .
N5 C8 1.451(16) 2
N5 H5D 0.9001 .
