data_1
_audit_creation_date               2025-06-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '4(Cl1 O4), C51 H65 Dy3 N6 O17, 1[H2O]'
_chemical_formula_sum              'C51 H67 Cl4 Dy3 N6 O34'
_chemical_formula_weight           1937.40
_chemical_melting_point            ?
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'
 'Cl' 'Cl' 0.1484 0.1585 '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'
 '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'

_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.
;
_space_group_crystal_system        'trigonal'
_space_group_IT_number             148
_space_group_name_H-M_alt          'R -3'
_space_group_name_Hall             '-R 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                     16.7769(6)
_cell_length_b                     16.7769(6)
_cell_length_c                     47.197(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       11504.4(11)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      9897
_cell_measurement_temperature      180.0
_cell_measurement_theta_max        25.801
_cell_measurement_theta_min        2.428
_shelx_estimated_absorpt_T_max     0.835
_shelx_estimated_absorpt_T_min     0.498
_exptl_absorpt_coefficient_mu      3.117
_exptl_absorpt_correction_T_max    0.5622
_exptl_absorpt_correction_T_min    0.4325
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0845 after correction.
The Ratio of minimum to maximum transmission is 0.7693.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear whiteish colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     whiteish
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.678
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               5718
_exptl_crystal_size_max            0.26
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.06
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0876
_diffrn_reflns_av_unetI/netI       0.0374
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         56
_diffrn_reflns_limit_l_min         -56
_diffrn_reflns_number              52704
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.023
_diffrn_reflns_theta_max           25.023
_diffrn_reflns_theta_min           2.428
_diffrn_ambient_temperature        180.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3630
_reflns_number_total               4511
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.202
_refine_diff_density_min           -1.685
_refine_diff_density_rms           0.176
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       409
_refine_ls_number_reflns           4511
_refine_ls_number_restraints       249
_refine_ls_R_factor_all            0.0912
_refine_ls_R_factor_gt             0.0738
_refine_ls_restrained_S_all        1.047
_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)+(0.0958P)²+442.8489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1933
_refine_ls_wR_factor_ref           0.2067
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl3-O15 = Cl3-O17 = Cl3-O16 = Cl3-O14
 1.5 with sigma of 0.02
 O6-C9A
 1.4 with sigma of 0.01
 H1-O1
 0.85 with sigma of 0.01
 O6-C9B
 1.4 with sigma of 0.01
 O7-H7B
 0.87 with sigma of 0.01
 O7-H7A
 0.87 with sigma of 0.01
 O6-H6B
 0.87 with sigma of 0.01
 O6-H6A
 0.87 with sigma of 0.01
 Cl2-O8
 1.4 with sigma of 0.01
 Cl1-O13B = Cl1-O13A = Cl1-O12A = Cl1-O12B
 1.4 with sigma of 0.01
 H2-O2
 0.85 with sigma of 0.01
 C9A-H6A
 1.874974 with sigma of 0.02
 C9B-H6B
 1.872356 with sigma of 0.02
 C2A-H7A
 1.909935 with sigma of 0.02
 C2B-H7B
 1.894738 with sigma of 0.02
 O6-C9A \\sim O6-C9B
 with sigma of 0.02
 O15-O16 \\sim O17-O14 \\sim O15-O14 \\sim O17-O16 \\sim O15-O17 \\sim O16-O14
 with sigma of 0.04
 O7-C2B \\sim O7-C2A
 with sigma of 0.02
 Cl3-O15 \\sim Cl3-O17 \\sim Cl3-O16 \\sim Cl3-O14
 with sigma of 0.02
 Cl2-O11B_$1 \\sim Cl2-O11A_$1
 with sigma of 0.02
 Cl1-O12A \\sim Cl1-O12B \\sim Cl1-O13A \\sim Cl1-O13B
 with sigma of 0.02
 O3-C13A \\sim O3-C13B
 with sigma of 0.02
 Cl4-O10A \\sim Cl4-O10B
 with sigma of 0.02
 Cl4-O9 \\sim Cl4-O10B \\sim Cl4-O10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim O15 \\sim O17 \\sim O16 \\sim O14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2 \\sim Dy1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2A \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O16 \\sim Cl3 \\sim O17 \\sim O15 \\sim O14: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C9A \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2B \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Cl2 \\sim O11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O11A \\sim O11B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O12A \\sim O12B \\sim O13A \\sim O13B \\sim Cl1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C13B \\sim O3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O3 \\sim C13A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C9B \\sim O6: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
Cl4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O10A \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O10B \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O10A) \\sim Ueq, Uanis(O10B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl4) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O13A) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O13B) \\sim Ueq, Uanis(O12B)
\\sim Ueq, Uanis(O12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl3, O15, O17, O16, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H7B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=1-FVAR(1)
 Sof(H7A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(1)
 Sof(O11B)=1-FVAR(2)
 Sof(O11A)=FVAR(2)
 Sof(O12B)=Sof(O13B)=1-FVAR(3)
 Sof(O12A)=Sof(O13A)=FVAR(3)
 Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(4)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(4)
 Sof(H6B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=1-FVAR(5)
 Sof(H6A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=FVAR(5)
 Sof(O10B)=1-FVAR(6)
 Sof(O10A)=FVAR(6)
 Fixed Sof: Cl3(0.16667) O15(0.16667) O17(0.16667) O16(0.16667) O14(0.16667)
 Fixed X: O2(1)
 Fixed Y: O2(1)
 Fixed Z: O2(0.7641)
6.a Everything fixed:
 O15
6.b Riding coordinates:
 C9A(H9AA,H9AB,H9AC), C9A(H1)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), C1(H1B), C12(H12), C14(H14), C18(H18), C20(H20), C5(H5), C11(H11),
 C3(H3), C7(H7)
6.d Idealised Me refined as rotating group:
 C13B(H13A,H13B,H13C), C2B(H2BA,H2BB,H2BC), C2A(H2AA,H2AB,H2AC), C13A(H13D,
 H13E,H13F), C9B(H9BA,H9BB,H9BC)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Cl2 Cl 1.000000 1.000000 0.62438(17) 0.120(3) Uani 1 3 d DS TU P . .
 O4 O 0.8359(5) 0.9679(5) 0.74063(18) 0.0527(19) Uani 1 1 d . . . . .
 O2 O 1.000000 1.000000 0.764100 0.043(3) Uani 1 3 d DS T P . .
 O3 O 0.8319(6) 1.1185(5) 0.7351(2) 0.064(2) Uani 1 1 d D U . . .
 O5 O 0.7390(5) 0.7792(5) 0.7412(2) 0.065(2) Uani 1 1 d . . . . .
 Cl1 Cl 0.666667 0.833333 0.833333 0.190(5) Uani 1 2 d DS U P . .
 O1 O 1.000000 1.000000 0.7132(3) 0.053(3) Uani 1 3 d DS T P . .
 O7 O 0.8696(7) 0.8171(7) 0.7865(2) 0.080(3) Uani 1 1 d D U . . .
 H7B H 0.847(11) 0.827(11) 0.771(4) 0.120 Uiso 0.45(3) 1 d D U P A 2
 H7A H 0.883(14) 0.80(2) 0.7700(13) 0.120 Uiso 0.55(3) 1 d D U P A 1
 N1 N 0.5959(7) 0.7196(6) 0.7571(2) 0.057(2) Uani 1 1 d . . . . .
 H1A H 0.547880 0.726063 0.760431 0.068 Uiso 1 1 calc R U . . .
 N2 N 0.5927(7) 0.6377(6) 0.7635(2) 0.057(2) Uani 1 1 d . . . . .
 O6 O 0.8531(9) 0.8241(9) 0.6906(3) 0.098(3) Uani 1 1 d D U . . .
 H6B H 0.887(11) 0.806(17) 0.682(2) 0.147 Uiso 0.60(3) 1 d D U P B 2
 H6A H 0.896(13) 0.833(10) 0.679(6) 0.147 Uiso 0.40(3) 1 d D U P B 1
 C1 C 0.5229(8) 0.5799(8) 0.7778(3) 0.056(3) Uani 1 1 d . . . . .
 H1B H 0.477230 0.595036 0.782813 0.067 Uiso 1 1 calc R U . . .
 C4 C 0.7458(7) 1.0376(8) 0.7339(3) 0.052(3) Uani 1 1 d . . . . .
 C6 C 0.5112(8) 0.4920(8) 0.7866(3) 0.057(3) Uani 1 1 d . . . . .
 C8 C 0.7507(7) 0.9562(8) 0.7379(2) 0.044(2) Uani 1 1 d . . . . .
 C10 C 0.6711(8) 0.7883(8) 0.7458(3) 0.053(3) Uani 1 1 d . . . . .
 C12 C 0.5861(9) 0.8713(9) 0.7346(3) 0.059(3) Uani 1 1 d . . . . .
 H12 H 0.529966 0.814176 0.734706 0.071 Uiso 1 1 calc R U . . .
 C14 C 0.4841(10) 0.3213(9) 0.8048(4) 0.073(4) Uani 1 1 d . . . . .
 H14 H 0.475467 0.263501 0.810803 0.088 Uiso 1 1 calc R U . . .
 C16 C 0.6700(7) 0.8735(8) 0.7393(2) 0.049(3) Uani 1 1 d . . . . .
 C18 C 0.6661(8) 1.0364(8) 0.7301(3) 0.058(3) Uani 1 1 d . . . . .
 H18 H 0.665217 1.092140 0.727522 0.069 Uiso 1 1 calc R U . . .
 C20 C 0.5855(9) 0.9530(9) 0.7299(3) 0.063(3) Uani 1 1 d . . . . .
 H20 H 0.528757 0.951064 0.726426 0.076 Uiso 1 1 calc R U . . .
 C5 C 0.5749(9) 0.4639(9) 0.7790(3) 0.068(4) Uani 1 1 d . . . . .
 H5 H 0.627458 0.502565 0.767817 0.081 Uiso 1 1 calc R U . . .
 C11 C 0.4365(9) 0.4337(9) 0.8033(3) 0.071(4) Uani 1 1 d . . . . .
 H11 H 0.393095 0.451510 0.808718 0.085 Uiso 1 1 calc R U . . .
 O8 O 1.000000 1.000000 0.6537(3) 0.185(15) Uani 1 3 d DS T P E .
 C3 C 0.4244(11) 0.3486(10) 0.8122(3) 0.076(4) Uani 1 1 d . . . . .
 H3 H 0.372955 0.309549 0.823634 0.092 Uiso 1 1 calc R U . . .
 C13B C 0.825(5) 1.192(5) 0.721(2) 0.063(12) Uani 0.22(6) 1 d D U P C 2
 H13A H 0.884808 1.249097 0.722027 0.094 Uiso 0.22(6) 1 calc R U P C 2
 H13B H 0.778037 1.200795 0.730158 0.094 Uiso 0.22(6) 1 calc R U P C 2
 H13C H 0.808829 1.175510 0.700990 0.094 Uiso 0.22(6) 1 calc R U P C 2
 C7 C 0.5590(10) 0.3797(9) 0.7880(4) 0.079(4) Uani 1 1 d . . . . .
 H7 H 0.601123 0.360172 0.782565 0.095 Uiso 1 1 calc R U . . .
 O12B O 0.702(3) 0.786(2) 0.8175(7) 0.166(9) Uani 0.54(2) 1 d D U P D 2
 O11B O 0.970(4) 0.917(2) 0.6090(8) 0.190(15) Uani 0.52(3) 1 d . U P E 2
 O13B O 0.581(2) 0.791(3) 0.8186(10) 0.191(11) Uani 0.54(2) 1 d D U P D 2
 C2B C 0.807(2) 0.729(2) 0.7975(8) 0.087(10) Uani 0.45(3) 1 d D U P A 2
 H2BA H 0.840396 0.703909 0.807596 0.131 Uiso 0.45(3) 1 calc R U P A 2
 H2BB H 0.771459 0.687373 0.781931 0.131 Uiso 0.45(3) 1 calc R U P A 2
 H2BC H 0.764131 0.734066 0.810640 0.131 Uiso 0.45(3) 1 calc R U P A 2
 C2A C 0.933(2) 0.818(2) 0.8072(7) 0.108(10) Uani 0.55(3) 1 d D U P A 1
 H2AA H 0.979737 0.809024 0.797751 0.162 Uiso 0.55(3) 1 calc R U P A 1
 H2AB H 0.898965 0.767706 0.820802 0.162 Uiso 0.55(3) 1 calc R U P A 1
 H2AC H 0.962106 0.876787 0.817227 0.162 Uiso 0.55(3) 1 calc R U P A 1
 O11A O 0.9066(19) 0.942(4) 0.6162(9) 0.174(12) Uani 0.48(3) 1 d . U P E 1
 O12A O 0.7599(16) 0.898(3) 0.8272(15) 0.186(7) Uani 0.46(2) 1 d D U P D 1
 O13A O 0.636(4) 0.776(3) 0.8576(7) 0.184(8) Uani 0.46(2) 1 d D U P D 1
 C13A C 0.8308(14) 1.2043(11) 0.7380(9) 0.071(6) Uani 0.78(6) 1 d D U P C 1
 H13D H 0.793914 1.200646 0.754591 0.107 Uiso 0.78(6) 1 calc R U P C 1
 H13E H 0.803785 1.214691 0.720975 0.107 Uiso 0.78(6) 1 calc R U P C 1
 H13F H 0.893849 1.255374 0.740434 0.107 Uiso 0.78(6) 1 calc R U P C 1
 C9B C 0.7842(18) 0.815(2) 0.6724(6) 0.112(6) Uani 0.60(3) 1 d D U P B 2
 H9BA H 0.804073 0.817740 0.652741 0.169 Uiso 0.60(3) 1 calc R U P B 2
 H9BB H 0.771779 0.865769 0.675773 0.169 Uiso 0.60(3) 1 calc R U P B 2
 H9BC H 0.728054 0.756355 0.675829 0.169 Uiso 0.60(3) 1 calc R U P B 2
 C9A C 0.780(3) 0.7341(19) 0.6878(3) 0.139(14) Uani 0.40(3) 1 d D U P B 1
 H9AA H 0.731867 0.736086 0.676703 0.208 Uiso 0.40(3) 1 d R U P B 1
 H9AB H 0.755587 0.706576 0.706343 0.208 Uiso 0.40(3) 1 d R U P B 1
 H9AC H 0.801417 0.696886 0.677793 0.208 Uiso 0.40(3) 1 d R U P B 1
 H1 H 0.999997 0.999996 0.695193 0.166 Uiso 1 3 d DR U P . .
 Dy1 Dy 0.89428(4) 0.86773(4) 0.73886(2) 0.0488(2) Uani 1 1 d . . . . .
 Cl4 Cl 0.333333 0.666667 0.7671(3) 0.130(3) Uani 1 3 d DS TU P . .
 O10B O 0.396(2) 0.654(2) 0.7480(7) 0.108(8) Uani 0.38(2) 1 d D U P F 2
 O9 O 0.333333 0.666667 0.7370(5) 0.181(12) Uani 1 3 d DS TU P F .
 O10A O 0.4230(11) 0.7193(13) 0.7814(5) 0.106(6) Uani 0.62(2) 1 d D U P F 1
 Cl3 Cl 0.715(3) 0.941(3) 0.6522(3) 0.174(10) Uani 0.1667 1 d D U P . .
 O15 O 0.730360 0.936870 0.621340 0.160 Uani 0.1667 1 d D U P . .
 O17 O 0.782(5) 1.032(4) 0.6638(10) 0.180(15) Uani 0.1667 1 d D U P . .
 O16 O 0.723(6) 0.867(5) 0.6674(9) 0.171(13) Uani 0.1667 1 d D U P . .
 O14 O 0.618(3) 0.922(6) 0.6550(11) 0.165(13) Uani 0.1667 1 d D U P . .
 H2 H 1.000000 1.000000 0.7821(2) 0.4(4) Uiso 1 3 d DS . P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Cl2 O8 1.384(10) . ?
 Cl2 O11B 1.42(2) 3_675 ?
 Cl2 O11B 1.42(2) 2_765 ?
 Cl2 O11B 1.42(2) . ?
 Cl2 O11A 1.42(3) . ?
 Cl2 O11A 1.42(3) 3_675 ?
 Cl2 O11A 1.42(3) 2_765 ?
 O4 C8 1.349(13) . ?
 O4 Dy1 2.311(8) 3_675 ?
 O4 Dy1 2.331(8) . ?
 O2 Dy1 2.3566(5) . ?
 O2 Dy1 2.3566(5) 3_675 ?
 O2 Dy1 2.3566(5) 2_765 ?
 O2 H2 0.850(10) . ?
 O3 C4 1.403(14) . ?
 O3 C13B 1.45(2) . ?
 O3 C13A 1.456(16) . ?
 O3 Dy1 2.496(8) 3_675 ?
 O5 C10 1.242(14) . ?
 O5 Dy1 2.267(7) . ?
 Cl1 O12B 1.425(9) 16_666 ?
 Cl1 O12B 1.426(9) . ?
 Cl1 O13B 1.421(9) . ?
 Cl1 O13B 1.422(9) 16_666 ?
 Cl1 O12A 1.417(9) 16_666 ?
 Cl1 O12A 1.417(9) . ?
 Cl1 O13A 1.415(9) 16_666 ?
 Cl1 O13A 1.415(9) . ?
 O1 H1 0.8506 . ?
 O1 Dy1 2.366(7) . ?
 O1 Dy1 2.366(7) 2_765 ?
 O1 Dy1 2.366(7) 3_675 ?
 O7 H7B 0.870(10) . ?
 O7 H7A 0.870(11) . ?
 O7 C2B 1.42(3) . ?
 O7 C2A 1.44(3) . ?
 O7 Dy1 2.364(10) . ?
 N1 H1A 0.8800 . ?
 N1 N2 1.382(13) . ?
 N1 C10 1.321(15) . ?
 N2 C1 1.277(15) . ?
 O6 H6B 0.871(11) . ?
 O6 H6A 0.871(11) . ?
 O6 C9B 1.389(9) . ?
 O6 C9A 1.395(10) . ?
 O6 Dy1 2.385(11) . ?
 C1 H1B 0.9500 . ?
 C1 C6 1.448(17) . ?
 C4 C8 1.420(16) . ?
 C4 C18 1.340(16) . ?
 C6 C5 1.414(17) . ?
 C6 C11 1.386(18) . ?
 C8 C16 1.373(16) . ?
 C10 C16 1.471(16) . ?
 C12 H12 0.9500 . ?
 C12 C16 1.406(16) . ?
 C12 C20 1.395(17) . ?
 C14 H14 0.9500 . ?
 C14 C3 1.34(2) . ?
 C14 C7 1.39(2) . ?
 C18 H18 0.9500 . ?
 C18 C20 1.377(18) . ?
 C20 H20 0.9500 . ?
 C5 H5 0.9500 . ?
 C5 C7 1.369(18) . ?
 C11 H11 0.9500 . ?
 C11 C3 1.403(19) . ?
 C3 H3 0.9500 . ?
 C13B H13A 0.9800 . ?
 C13B H13B 0.9800 . ?
 C13B H13C 0.9800 . ?
 C7 H7 0.9500 . ?
 C2B H2BA 0.9800 . ?
 C2B H2BB 0.9800 . ?
 C2B H2BC 0.9800 . ?
 C2A H2AA 0.9800 . ?
 C2A H2AB 0.9800 . ?
 C2A H2AC 0.9800 . ?
 O12A O13A 1.32(6) 16_666 ?
 C13A H13D 0.9800 . ?
 C13A H13E 0.9800 . ?
 C13A H13F 0.9800 . ?
 C9B H9BA 0.9800 . ?
 C9B H9BB 0.9800 . ?
 C9B H9BC 0.9800 . ?
 C9A H9AA 0.9807 . ?
 C9A H9AB 0.9783 . ?
 C9A H9AC 0.9809 . ?
 Dy1 H7B 1.7(2) . ?
 Dy1 H7A 1.8(2) . ?
 Cl4 O10B 1.48(2) 3_565 ?
 Cl4 O10B 1.480(19) . ?
 Cl4 O10B 1.480(19) 2_665 ?
 Cl4 O9 1.42(2) . ?
 Cl4 O10A 1.471(16) 2_665 ?
 Cl4 O10A 1.472(16) . ?
 Cl4 O10A 1.472(16) 3_565 ?
 Cl3 O15 1.489(14) . ?
 Cl3 O17 1.485(15) . ?
 Cl3 O16 1.489(14) . ?
 Cl3 O14 1.491(15) . ?

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
 O8 Cl2 O11B 120.6(19) . . ?
 O8 Cl2 O11B 120.6(19) . 3_675 ?
 O8 Cl2 O11B 120.6(19) . 2_765 ?
 O8 Cl2 O11A 105.7(18) . 3_675 ?
 O8 Cl2 O11A 105.7(18) . 2_765 ?
 O8 Cl2 O11A 105.7(18) . . ?
 O11B Cl2 O11B 96(3) . 3_675 ?
 O11A Cl2 O11A 113.0(15) 3_675 2_765 ?
 O11A Cl2 O11A 113.0(15) . 3_675 ?
 O11A Cl2 O11A 113.0(16) . 2_765 ?
 C8 O4 Dy1 126.7(6) . 3_675 ?
 C8 O4 Dy1 133.5(7) . . ?
 Dy1 O4 Dy1 98.7(3) 3_675 . ?
 Dy1 O2 Dy1 96.698(19) . 2_765 ?
 Dy1 O2 Dy1 96.698(19) 2_765 3_675 ?
 Dy1 O2 Dy1 96.698(19) . 3_675 ?
 Dy1 O2 H2 120.368(15) . . ?
 Dy1 O2 H2 120.368(15) 2_765 . ?
 Dy1 O2 H2 120.368(14) 3_675 . ?
 C4 O3 C13B 109(3) . . ?
 C4 O3 C13A 116.4(11) . . ?
 C4 O3 Dy1 118.9(7) . 3_675 ?
 C13B O3 Dy1 126(3) . 3_675 ?
 C13A O3 Dy1 124.2(10) . 3_675 ?
 C10 O5 Dy1 138.8(8) . . ?
 O13B Cl1 O12B 87(2) 16_666 . ?
 O13B Cl1 O12B 93(2) . . ?
 O12A Cl1 O12B 107(3) . 16_666 ?
 O12A Cl1 O12B 73(3) 16_666 16_666 ?
 O12A Cl1 O13B 43(2) . 16_666 ?
 O12A Cl1 O13B 137(2) 16_666 16_666 ?
 O12A Cl1 O12A 179.990(13) . 16_666 ?
 O13A Cl1 O12B 99(2) 16_666 16_666 ?
 O13A Cl1 O12B 81(2) . 16_666 ?
 O13A Cl1 O13B 97(3) 16_666 16_666 ?
 O13A Cl1 O13B 83(3) . 16_666 ?
 O13A Cl1 O12A 56(3) 16_666 . ?
 O13A Cl1 O12A 124(3) . . ?
 O13A Cl1 O12A 124(3) 16_666 16_666 ?
 O13A Cl1 O12A 56(3) . 16_666 ?
 O13A Cl1 O13A 180.0(15) 16_666 . ?
 Dy1 O1 H1 120.8 . . ?
 Dy1 O1 H1 120.8 2_765 . ?
 Dy1 O1 H1 120.8 3_675 . ?
 Dy1 O1 Dy1 96.2(4) 2_765 3_675 ?
 Dy1 O1 Dy1 96.2(4) 2_765 . ?
 Dy1 O1 Dy1 96.2(4) 3_675 . ?
 C2B O7 H7B 109(3) . . ?
 C2B O7 Dy1 129.0(16) . . ?
 C2A O7 H7A 109(3) . . ?
 C2A O7 Dy1 130.5(15) . . ?
 Dy1 O7 H7B 33(10) . . ?
 Dy1 O7 H7A 39(10) . . ?
 N2 N1 H1A 120.0 . . ?
 C10 N1 H1A 120.0 . . ?
 C10 N1 N2 120.1(10) . . ?
 C1 N2 N1 115.9(10) . . ?
 C9B O6 H6B 109(2) . . ?
 C9B O6 Dy1 136.1(17) . . ?
 C9A O6 H6A 109(2) . . ?
 C9A O6 Dy1 112.7(10) . . ?
 Dy1 O6 H6B 114(3) . . ?
 Dy1 O6 H6A 119(10) . . ?
 N2 C1 H1B 118.9 . . ?
 N2 C1 C6 122.1(11) . . ?
 C6 C1 H1B 118.9 . . ?
 O3 C4 C8 113.5(10) . . ?
 C18 C4 O3 123.8(11) . . ?
 C18 C4 C8 122.7(11) . . ?
 C5 C6 C1 121.7(12) . . ?
 C11 C6 C1 119.7(11) . . ?
 C11 C6 C5 118.5(12) . . ?
 O4 C8 C4 116.0(10) . . ?
 O4 C8 C16 125.4(10) . . ?
 C16 C8 C4 118.5(10) . . ?
 O5 C10 N1 119.8(11) . . ?
 O5 C10 C16 122.8(11) . . ?
 N1 C10 C16 117.4(10) . . ?
 C16 C12 H12 120.0 . . ?
 C20 C12 H12 120.0 . . ?
 C20 C12 C16 119.9(11) . . ?
 C3 C14 H14 120.8 . . ?
 C3 C14 C7 118.4(13) . . ?
 C7 C14 H14 120.8 . . ?
 C8 C16 C10 120.5(10) . . ?
 C8 C16 C12 119.1(10) . . ?
 C12 C16 C10 120.4(10) . . ?
 C4 C18 H18 120.6 . . ?
 C4 C18 C20 118.8(11) . . ?
 C20 C18 H18 120.6 . . ?
 C12 C20 H20 119.6 . . ?
 C18 C20 C12 120.8(12) . . ?
 C18 C20 H20 119.6 . . ?
 C6 C5 H5 120.8 . . ?
 C7 C5 C6 118.4(13) . . ?
 C7 C5 H5 120.8 . . ?
 C6 C11 H11 119.8 . . ?
 C6 C11 C3 120.5(13) . . ?
 C3 C11 H11 119.8 . . ?
 C14 C3 C11 121.2(14) . . ?
 C14 C3 H3 119.4 . . ?
 C11 C3 H3 119.4 . . ?
 O3 C13B H13A 109.5 . . ?
 O3 C13B H13B 109.5 . . ?
 O3 C13B H13C 109.5 . . ?
 H13A C13B H13B 109.5 . . ?
 H13A C13B H13C 109.5 . . ?
 H13B C13B H13C 109.5 . . ?
 C14 C7 H7 118.5 . . ?
 C5 C7 C14 123.0(13) . . ?
 C5 C7 H7 118.5 . . ?
 O7 C2B H2BA 109.5 . . ?
 O7 C2B H2BB 109.5 . . ?
 O7 C2B H2BC 109.5 . . ?
 H2BA C2B H2BB 109.5 . . ?
 H2BA C2B H2BC 109.5 . . ?
 H2BB C2B H2BC 109.5 . . ?
 O7 C2A H2AA 109.5 . . ?
 O7 C2A H2AB 109.5 . . ?
 O7 C2A H2AC 109.5 . . ?
 H2AA C2A H2AB 109.5 . . ?
 H2AA C2A H2AC 109.5 . . ?
 H2AB C2A H2AC 109.5 . . ?
 O13A O12A Cl1 62.2(15) 16_666 . ?
 O12A O13A Cl1 62.3(15) 16_666 . ?
 O3 C13A H13D 109.5 . . ?
 O3 C13A H13E 109.5 . . ?
 O3 C13A H13F 109.5 . . ?
 H13D C13A H13E 109.5 . . ?
 H13D C13A H13F 109.5 . . ?
 H13E C13A H13F 109.5 . . ?
 O6 C9B H9BA 109.5 . . ?
 O6 C9B H9BB 109.5 . . ?
 O6 C9B H9BC 109.5 . . ?
 H9BA C9B H9BB 109.5 . . ?
 H9BA C9B H9BC 109.5 . . ?
 H9BB C9B H9BC 109.5 . . ?
 O6 C9A H9AA 107.8 . . ?
 O6 C9A H9AB 111.2 . . ?
 O6 C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.4 . . ?
 H9AA C9A H9AC 109.4 . . ?
 H9AB C9A H9AC 109.5 . . ?
 O4 Dy1 O4 141.0(3) 2_765 . ?
 O4 Dy1 O2 72.1(2) . . ?
 O4 Dy1 O2 72.46(19) 2_765 . ?
 O4 Dy1 O3 64.6(3) 2_765 2_765 ?
 O4 Dy1 O3 154.3(3) . 2_765 ?
 O4 Dy1 O1 74.4(2) . . ?
 O4 Dy1 O1 74.7(2) 2_765 . ?
 O4 Dy1 O7 99.4(4) . . ?
 O4 Dy1 O7 87.8(3) 2_765 . ?
 O4 Dy1 H7B 89(10) . . ?
 O4 Dy1 H7B 104(7) 2_765 . ?
 O4 Dy1 H7A 117(3) . . ?
 O4 Dy1 H7A 77(3) 2_765 . ?
 O4 Dy1 O6 99.8(4) 2_765 . ?
 O4 Dy1 O6 95.4(4) . . ?
 O2 Dy1 O3 130.3(2) . 2_765 ?
 O2 Dy1 O1 61.1(3) . . ?
 O2 Dy1 O7 76.8(3) . . ?
 O2 Dy1 H7B 85(5) . . ?
 O2 Dy1 H7A 87(8) . . ?
 O2 Dy1 O6 137.5(3) . . ?
 O3 Dy1 H7B 82(10) 2_765 . ?
 O3 Dy1 H7A 60(6) 2_765 . ?
 O5 Dy1 O4 145.1(3) . 2_765 ?
 O5 Dy1 O4 73.2(3) . . ?
 O5 Dy1 O2 132.1(2) . . ?
 O5 Dy1 O3 81.3(3) . 2_765 ?
 O5 Dy1 O1 135.8(3) . . ?
 O5 Dy1 O7 77.4(4) . . ?
 O5 Dy1 H7B 62(2) . . ?
 O5 Dy1 H7A 80(6) . . ?
 O5 Dy1 O6 77.5(4) . . ?
 O1 Dy1 O3 124.9(3) . 2_765 ?
 O1 Dy1 H7B 145(6) . . ?
 O1 Dy1 H7A 143(8) . . ?
 O1 Dy1 O6 76.5(4) . . ?
 O7 Dy1 O3 77.7(4) . 2_765 ?
 O7 Dy1 O1 137.5(4) . . ?
 O7 Dy1 H7B 16(6) . . ?
 O7 Dy1 H7A 18(4) . . ?
 O7 Dy1 O6 145.6(4) . . ?
 O6 Dy1 O3 75.6(4) . 2_765 ?
 O6 Dy1 H7B 137(3) . . ?
 O6 Dy1 H7A 133(8) . . ?
 O10B Cl4 O10B 86.6(19) 3_565 . ?
 O10B Cl4 O10B 86.6(19) 2_665 . ?
 O9 Cl4 O10B 52.4(13) . 3_565 ?
 O9 Cl4 O10B 52.4(13) . . ?
 O9 Cl4 O10B 52.4(13) . 2_665 ?
 O9 Cl4 O10A 117.2(10) . 2_665 ?
 O9 Cl4 O10A 117.2(10) . 3_565 ?
 O9 Cl4 O10A 117.2(10) . . ?
 O10A Cl4 O10B 77.3(16) 2_665 2_665 ?
 O10A Cl4 O10B 77.3(16) 3_565 3_565 ?
 O10A Cl4 O10B 163.6(15) . 3_565 ?
 O10A Cl4 O10B 163.6(16) 3_565 2_665 ?
 O10A Cl4 O10B 95.6(15) . 2_665 ?
 O10A Cl4 O10B 95.6(15) 2_665 3_565 ?
 O10A Cl4 O10A 100.8(12) 2_665 3_565 ?
 O10A Cl4 O10A 100.8(12) 3_565 . ?
 O10A Cl4 O10A 100.8(12) 2_665 . ?
 O15 Cl3 O16 110.1(18) . . ?
 O15 Cl3 O14 105.8(17) . . ?
 O17 Cl3 O15 110.3(18) . . ?
 O17 Cl3 O16 110.3(19) . . ?
 O17 Cl3 O14 111.3(19) . . ?
 O16 Cl3 O14 109.0(19) . . ?

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
 O4 C8 C16 C10 3.3(18) . . . . ?
 O4 C8 C16 C12 -176.8(11) . . . . ?
 O3 C4 C8 O4 -3.2(15) . . . . ?
 O3 C4 C8 C16 175.1(10) . . . . ?
 O3 C4 C18 C20 -178.7(12) . . . . ?
 O5 C10 C16 C8 -24.2(18) . . . . ?
 O5 C10 C16 C12 155.9(12) . . . . ?
 N1 N2 C1 C6 -178.7(11) . . . . ?
 N1 C10 C16 C8 155.6(11) . . . . ?
 N1 C10 C16 C12 -24.2(17) . . . . ?
 N2 N1 C10 O5 -0.3(18) . . . . ?
 N2 N1 C10 C16 179.8(10) . . . . ?
 N2 C1 C6 C5 -2(2) . . . . ?
 N2 C1 C6 C11 176.8(13) . . . . ?
 C1 C6 C5 C7 -179.8(14) . . . . ?
 C1 C6 C11 C3 -179.5(14) . . . . ?
 C4 C8 C16 C10 -174.7(11) . . . . ?
 C4 C8 C16 C12 5.1(17) . . . . ?
 C4 C18 C20 C12 2(2) . . . . ?
 C6 C5 C7 C14 -1(2) . . . . ?
 C6 C11 C3 C14 0(3) . . . . ?
 C8 C4 C18 C20 0(2) . . . . ?
 C10 N1 N2 C1 170.7(12) . . . . ?
 C16 C12 C20 C18 -1(2) . . . . ?
 C18 C4 C8 O4 178.0(12) . . . . ?
 C18 C4 C8 C16 -3.8(18) . . . . ?
 C20 C12 C16 C8 -2.9(19) . . . . ?
 C20 C12 C16 C10 176.9(12) . . . . ?
 C5 C6 C11 C3 0(2) . . . . ?
 C11 C6 C5 C7 1(2) . . . . ?
 C3 C14 C7 C5 1(3) . . . . ?
 C13B O3 C4 C8 159(5) . . . . ?
 C13B O3 C4 C18 -22(5) . . . . ?
 C7 C14 C3 C11 0(3) . . . . ?
 O12A Cl1 O13A O12A -179.99(3) . . . 16_666 ?
 O13A Cl1 O12A O13A 180.00(2) . . . 16_666 ?
 C13A O3 C4 C8 -166(2) . . . . ?
 C13A O3 C4 C18 13(2) . . . . ?
 Dy1 O4 C8 C4 -166.2(8) . . . . ?
 Dy1 O4 C8 C4 -1.1(14) 3_675 . . . ?
 Dy1 O4 C8 C16 15.7(17) . . . . ?
 Dy1 O4 C8 C16 -179.2(9) 3_675 . . . ?
 Dy1 O3 C4 C8 5.7(13) 3_675 . . . ?
 Dy1 O3 C4 C18 -175.5(10) 3_675 . . . ?
 Dy1 O5 C10 N1 -151.0(10) . . . . ?
 Dy1 O5 C10 C16 29(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 63 electrons were 
found in a volume of 549Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
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 0.000 0.000 170.1 20.7 '2.0 H2O'
 2 0.000 0.000 0.500 13.4 0.0 ?
 3 0.333 0.667 0.667 170.1 20.7 '2.0 H2O'
 4 0.333 0.667 0.167 13.4 0.0 ?
 5 0.667 0.333 0.333 170.1 20.7 '2.0 H2O'
 6 0.667 0.333 0.833 13.4 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
