# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lfp-lyl-072302_sq
_database_code_depnum_ccdc_archive 'CCDC 2306659'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_lfp-lyl-072302_sq   
;
PROBLEM: _ALERT_1_B The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check.
RESPONSE:   The value of flack is 0.16(3), which indicated this crystal is 
inversion twin. 
;
# Added during the CSD deposition process: Wednesday May 04 2023 11:10 AM
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C27 H30 Cl3 Dy2 N6 O9, Cl, 4(C H4 O), 1[CH3CN], 2[H2O]'
_chemical_formula_sum            'C33 H53 Cl4 Dy2 N7 O15'
_chemical_formula_weight         1254.62
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H54 N54 O54 Cl54 Dy54 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.47190(10)
_cell_length_b                   14.86600(10)
_cell_length_c                   24.0640(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4819.38(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20721
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0270
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   0.163
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    19.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32105
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.853
_diffrn_reflns_theta_min         3.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  32.00   0.50    0.60    --  -43.18  47.00 -55.00  170
  2  ω    -49.00 -23.00   0.50    2.50    --  -90.25  45.00  30.00   52
  3  ω    -53.00 -15.00   0.50    2.50    --  -90.25  47.00 -55.00   76
  4  ω   -118.00 -20.00   0.50    0.60    --  -43.18 -47.00 155.00  196
  5  ω     38.00  89.00   0.50    0.60    --   43.18-125.00   0.00  102
  6  ω     35.00  96.00   0.50    2.50    --  109.26 -74.00 -31.00  122
  7  ω     78.00 104.00   0.50    2.50    --  109.26 -77.00-120.00   52
  8  ω     63.00 100.00   0.50    2.50    --  109.26-125.00 -60.00   74
  9  ω     38.00  66.00   0.50    2.50    --  109.26 -61.00-120.00   56
 10  ω     36.00  61.00   0.50    2.50    --  109.26 -61.00 -90.00   50
 11  ω     37.00  63.00   0.50    2.50    --  109.26 -61.00-150.00   52
 12  ω     37.00  73.00   0.50    2.50    --  109.26 -77.00-120.00   72
 13  ω     37.00  67.00   0.50    2.50    --  109.26 -61.00   0.00   60
 14  ω     39.00  64.00   0.50    2.50    --  109.26 -61.00  30.00   50
 15  ω     36.00  82.00   0.50    2.50    --  109.26 -94.00  90.00   92
 16  ω     73.00 100.00   0.50    2.50    --  109.26-117.00  84.00   54
 17  ω     45.00  89.00   0.50    2.50    --  109.26 -77.00 120.00   88
 18  ω     42.00  68.00   0.50    2.50    --  109.26-117.00  84.00   52
 19  ω     38.00  69.00   0.50    2.50    --  109.26 -61.00 120.00   62
 20  ω     93.00 177.00   0.50    2.50    --  109.26  30.00  30.00  168
 21  ω     82.00 178.00   0.50    2.50    --  109.26  74.00  96.00  192
 22  ω     72.00 158.00   0.50    2.50    --  109.26 160.00 -35.00  172
 23  ω   -141.00 -50.00   0.50    2.50    --  -90.25-160.00 -67.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0789319000
_diffrn_orient_matrix_UB_12      0.0641248000
_diffrn_orient_matrix_UB_13      -0.0240582000
_diffrn_orient_matrix_UB_21      0.0510072000
_diffrn_orient_matrix_UB_22      -0.0800823000
_diffrn_orient_matrix_UB_23      -0.0289209000
_diffrn_orient_matrix_UB_31      -0.0651563000
_diffrn_orient_matrix_UB_32      0.0147716000
_diffrn_orient_matrix_UB_33      -0.0517830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                9410
_reflns_number_total             9709
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.333
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 
;
 Flack x determined using 3840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9709
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.092
_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)+(0.0563P)²+33.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1249
_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) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 H10a-H8
 2.15 with sigma of 0.01
 H11-H12a
 2.15 with sigma of 0.01
 Dy2-H8
 2.89148 with sigma of 0.02
 C27-H8
 1.893763 with sigma of 0.02
 C25-H7
 1.89841 with sigma of 0.02
 Dy1-H7
 2.945987 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(N4)
Uanis(C3) = Uanis(C2)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3a), N4(H4a), C15(H15), C10(H10), C18(H18), C9(H9a), C8(H8a), C22(H22),
 C4(H4b), C17(H17), C23(H23), C24(H24), C2(H2), C3(H3b)
4.c Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C26(H26a,H26b,
 H26c), C27(H27a,H27b,H27c), C01K(H01a,H01b,H01c), C28(H28a,H28b,H28c)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O9(H9), O13(H13a), O10(H10a), O11(H11), O12(H12a)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.39435(4) 0.49380(4) 0.54340(2) 0.01560(14) Uani 1 1 d D . . . .
Dy2 Dy 0.18032(4) 0.51632(4) 0.43760(2) 0.01553(14) Uani 1 1 d D . . . .
Cl2 Cl 0.32478(17) 0.65743(14) 0.56754(9) 0.0190(4) Uani 1 1 d . . . . .
Cl3 Cl 0.24824(18) 0.67936(16) 0.41054(10) 0.0234(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5480(2) 0.38331(18) 0.51424(13) 0.0322(6) Uani 1 1 d . . . . .
Cl4 Cl 0.4244(2) 0.2317(2) 0.67198(13) 0.0375(6) Uani 1 1 d . . . . .
O6 O 0.3517(4) 0.4959(5) 0.4494(2) 0.0184(13) Uani 1 1 d . . . . .
O5 O 0.4048(5) 0.4853(5) 0.6437(2) 0.0216(14) Uani 1 1 d . . . . .
O2 O 0.3589(5) 0.4880(5) 0.8389(3) 0.0207(14) Uani 1 1 d . . . . .
O3 O 0.5193(6) 0.3778(5) 0.7420(3) 0.0236(15) Uani 1 1 d . . . . .
H3 H 0.504029 0.343178 0.715766 0.035 Uiso 1 1 calc R U . . .
O4 O 0.5511(6) 0.5602(5) 0.7579(3) 0.0256(16) Uani 1 1 d . . . . .
H4 H 0.545840 0.615094 0.765752 0.038 Uiso 1 1 calc R U . . .
O1 O 0.2791(4) 0.5216(5) 1.0297(3) 0.0168(13) Uani 1 1 d . . . . .
N1 N 0.4269(6) 0.4096(6) 1.0075(3) 0.0162(16) Uani 1 1 d . . . . .
O9 O 0.0373(6) 0.4275(5) 0.4433(4) 0.0300(17) Uani 1 1 d . . . . .
H9 H -0.016917 0.453780 0.437597 0.045 Uiso 1 1 calc R U . . .
O8 O 0.2292(6) 0.3687(5) 0.4084(4) 0.0283(17) Uani 1 1 d D . . . .
H8 H 0.284(5) 0.348(4) 0.421(5) 0.043 Uiso 1 1 d D U . . .
N3 N 0.4795(6) 0.3830(6) 0.8475(3) 0.0206(12) Uani 1 1 d . . . . .
H3A H 0.523516 0.346497 0.832500 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5016(7) 0.3543(7) 0.9960(4) 0.0166(18) Uani 1 1 d . . . . .
N5 N 0.5376(6) 0.5755(6) 0.5913(3) 0.0193(17) Uani 1 1 d . . . . .
C11 C 0.4211(7) 0.4374(7) 0.8173(4) 0.0169(19) Uani 1 1 d . . . . .
N4 N 0.5412(6) 0.5721(6) 0.6485(3) 0.0206(12) Uani 1 1 d . . . . .
H4A H 0.588228 0.598177 0.668092 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5995(7) 0.6270(7) 0.5651(4) 0.0217(19) Uani 1 1 d . . . . .
H15 H 0.649277 0.660395 0.584043 0.026 Uiso 1 1 calc R U . . .
N6 N 0.5097(6) 0.5847(6) 0.4855(3) 0.0156(15) Uani 1 1 d . . . . .
O13 O 0.6131(8) 0.2388(7) 0.8193(4) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.633695 0.221546 0.850487 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4990(7) 0.5787(7) 0.4292(4) 0.0183(19) Uani 1 1 d . . . . .
N2 N 0.4646(6) 0.3892(6) 0.9034(3) 0.0176(16) Uani 1 1 d . . . . .
O7 O 0.3483(5) 0.3437(5) 0.5735(3) 0.0232(15) Uani 1 1 d D . . . .
H7 H 0.376(7) 0.321(4) 0.602(3) 0.035 Uiso 1 1 d D U . . .
O10 O 0.4127(7) 0.2932(6) 0.4224(5) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.439316 0.335579 0.439991 0.072 Uiso 1 1 calc DR U . . .
C10 C 0.5183(7) 0.3414(6) 0.9366(4) 0.0173(18) Uani 1 1 d . . . . .
H10 H 0.566278 0.299996 0.923133 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4378(8) 0.4341(7) 0.7545(4) 0.021(2) Uani 1 1 d . . . . .
H12 H 0.376734 0.411593 0.735441 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5642(7) 0.6202(8) 0.3916(4) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.4131(7) 0.4325(6) 1.0631(4) 0.0169(18) Uani 1 1 d . . . . .
C18 C 0.6428(8) 0.6733(8) 0.4153(4) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.686534 0.705597 0.391608 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5884(7) 0.6307(7) 0.5050(4) 0.0154(18) Uani 1 1 d . . . . .
C9 C 0.5476(8) 0.3361(8) 1.0903(4) 0.025(2) Uani 1 1 d . . . . .
H9A H 0.587310 0.309103 1.118354 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4683(7) 0.5265(7) 0.6712(4) 0.0186(18) Uani 1 1 d . . . . .
C1 C 0.3353(6) 0.4971(7) 1.0724(3) 0.0196(18) Uani 1 1 d . . . . .
O11 O -0.1460(6) 0.4863(9) 0.4258(4) 0.055(3) Uani 1 1 d . . . . .
H11 H -0.179990 0.476859 0.454520 0.083 Uiso 1 1 calc DR U . . .
C8 C 0.5643(7) 0.3148(7) 1.0365(4) 0.0185(19) Uani 1 1 d . . . . .
H8A H 0.616074 0.274765 1.026168 0.022 Uiso 1 1 calc R U . . .
O12 O -0.2479(8) 0.4735(10) 0.5204(6) 0.073(4) Uani 1 1 d . . . . .
H12A H -0.294743 0.438844 0.511992 0.109 Uiso 1 1 calc DR U . . .
C21 C 0.4165(6) 0.5266(7) 0.4112(4) 0.0197(19) Uani 1 1 d . . . . .
C22 C 0.4078(7) 0.5124(9) 0.3540(4) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.355712 0.475681 0.340122 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4521(9) 0.4259(9) 1.1612(4) 0.032(3) Uani 1 1 d . . . . .
H4B H 0.488705 0.401890 1.191514 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4614(7) 0.5292(7) 0.7352(4) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.406278 0.570376 0.746426 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6549(7) 0.6777(7) 0.4703(4) 0.023(2) Uani 1 1 d . . . . .
H17 H 0.707569 0.711944 0.485877 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4744(9) 0.5513(10) 0.3173(4) 0.036(3) Uani 1 1 d . . . . .
H23 H 0.466325 0.541046 0.278623 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5538(9) 0.6057(9) 0.3355(4) 0.034(3) Uani 1 1 d . . . . .
H24 H 0.598817 0.631578 0.309636 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2758(9) 0.2804(8) 0.5527(6) 0.037(3) Uani 1 1 d D . . . .
H25A H 0.286056 0.271278 0.512809 0.055 Uiso 1 1 calc R U . . .
H25B H 0.208882 0.304049 0.559136 0.055 Uiso 1 1 calc R U . . .
H25C H 0.283319 0.222858 0.572186 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3231(8) 0.5262(8) 1.1261(4) 0.0282(16) Uani 1 1 d . . . . .
H2 H 0.276457 0.572392 1.134062 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3795(7) 0.4876(9) 1.1699(4) 0.0282(16) Uani 1 1 d . . . . .
H3B H 0.365860 0.505872 1.207004 0.034 Uiso 1 1 calc R U . . .
C29 C -0.2058(11) 0.4763(12) 0.3788(7) 0.053(4) Uani 1 1 d . . . . .
H29A H -0.187978 0.420474 0.359508 0.080 Uiso 1 1 calc R U . . .
H29B H -0.195612 0.527507 0.353822 0.080 Uiso 1 1 calc R U . . .
H29C H -0.275612 0.473729 0.390059 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4723(8) 0.3978(8) 1.1061(4) 0.023(2) Uani 1 1 d . . . . .
C30 C -0.2058(12) 0.4456(12) 0.5687(6) 0.056(4) Uani 1 1 d . . . . .
H30A H -0.195515 0.380427 0.567317 0.084 Uiso 1 1 calc R U . . .
H30B H -0.249716 0.460486 0.599811 0.084 Uiso 1 1 calc R U . . .
H30C H -0.141800 0.475887 0.573693 0.084 Uiso 1 1 calc R U . . .
C26 C 0.0214(12) 0.3519(10) 0.4772(7) 0.051(4) Uani 1 1 d . . . . .
H26A H -0.023260 0.309842 0.458252 0.076 Uiso 1 1 calc R U . . .
H26B H -0.008655 0.370962 0.512383 0.076 Uiso 1 1 calc R U . . .
H26C H 0.084918 0.322138 0.484658 0.076 Uiso 1 1 calc R U . . .
C27 C 0.1815(11) 0.3013(10) 0.3757(7) 0.051(4) Uani 1 1 d D . . . .
H27A H 0.223543 0.286229 0.343811 0.076 Uiso 1 1 calc R U . . .
H27B H 0.117471 0.324070 0.362514 0.076 Uiso 1 1 calc R U . . .
H27C H 0.170880 0.247433 0.398391 0.076 Uiso 1 1 calc R U . . .
C01K C 0.6933(11) 0.2479(10) 0.7830(5) 0.044(3) Uani 1 1 d . . . . .
H01A H 0.669309 0.246800 0.744608 0.066 Uiso 1 1 calc R U . . .
H01B H 0.739909 0.198181 0.788862 0.066 Uiso 1 1 calc R U . . .
H01C H 0.727002 0.305172 0.790205 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4750(15) 0.2681(16) 0.3767(9) 0.077(6) Uani 1 1 d . . . . .
H28A H 0.435289 0.236684 0.348589 0.115 Uiso 1 1 calc R U . . .
H28B H 0.527896 0.228220 0.389911 0.115 Uiso 1 1 calc R U . . .
H28C H 0.504445 0.322166 0.360212 0.115 Uiso 1 1 calc R U . . .


_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
Dy1 Cl2 2.671(2) . ?
Dy1 Cl1 2.734(3) . ?
Dy1 O6 2.333(6) . ?
Dy1 O5 2.421(6) . ?
Dy1 O1 2.371(6) 2_564 ?
Dy1 N5 2.555(8) . ?
Dy1 N6 2.486(8) . ?
Dy1 O7 2.427(7) . ?
Dy2 Cl3 2.671(2) . ?
Dy2 O6 2.346(6) . ?
Dy2 O2 2.435(6) 2_564 ?
Dy2 O1 2.352(6) 2_564 ?
Dy2 N1 2.475(8) 2_564 ?
Dy2 O9 2.339(8) . ?
Dy2 O8 2.396(7) . ?
Dy2 N2 2.542(8) 2_564 ?
O6 C21 1.347(11) . ?
O5 C14 1.243(12) . ?
O2 C11 1.241(12) . ?
O3 H3 0.8400 . ?
O3 C12 1.413(12) . ?
O4 H4 0.8400 . ?
O4 C13 1.406(12) . ?
O1 C1 1.326(11) . ?
N1 C7 1.329(12) . ?
N1 C6 1.392(11) . ?
O9 H9 0.8400 . ?
O9 C26 1.406(15) . ?
O8 H8 0.854(13) . ?
O8 C27 1.427(15) . ?
N3 H3A 0.8800 . ?
N3 C11 1.342(13) . ?
N3 N2 1.364(10) . ?
C7 C10 1.459(13) . ?
C7 C8 1.416(12) . ?
N5 N4 1.378(10) . ?
N5 C15 1.295(13) . ?
C11 C12 1.528(12) . ?
N4 H4A 0.8800 . ?
N4 C14 1.311(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.455(13) . ?
N6 C20 1.364(11) . ?
N6 C16 1.347(12) . ?
O13 H13A 0.8400 . ?
O13 C01K 1.395(17) . ?
C20 C19 1.404(14) . ?
C20 C21 1.422(14) . ?
N2 C10 1.292(12) . ?
O7 H7 0.851(13) . ?
O7 C25 1.445(13) . ?
O10 H10A 0.8400 . ?
O10 C28 1.43(2) . ?
C10 H10 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.521(15) . ?
C19 C18 1.439(15) . ?
C19 C24 1.375(15) . ?
C6 C1 1.439(14) . ?
C6 C5 1.405(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.336(15) . ?
C16 C17 1.410(13) . ?
C9 H9A 0.9500 . ?
C9 C8 1.354(14) . ?
C9 C5 1.419(15) . ?
C14 C13 1.543(13) . ?
C1 C2 1.374(12) . ?
O11 H11 0.8400 . ?
O11 C29 1.397(18) . ?
C8 H8A 0.9500 . ?
O12 H12A 0.8400 . ?
O12 C30 1.36(2) . ?
C21 C22 1.397(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(15) . ?
C4 H4B 0.9500 . ?
C4 C3 1.358(16) . ?
C4 C5 1.416(14) . ?
C13 H13 1.0000 . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.410(17) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.421(14) . ?
C3 H3B 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C01K H01A 0.9800 . ?
C01K H01B 0.9800 . ?
C01K H01C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
Cl2 Dy1 Cl1 150.31(8) . . ?
O6 Dy1 Cl2 96.43(18) . . ?
O6 Dy1 Cl1 86.89(17) . . ?
O6 Dy1 O5 168.9(2) . . ?
O6 Dy1 O1 67.9(2) . 2_564 ?
O6 Dy1 N5 128.1(2) . . ?
O6 Dy1 N6 66.6(2) . . ?
O6 Dy1 O7 103.8(2) . . ?
O5 Dy1 Cl2 81.43(19) . . ?
O5 Dy1 Cl1 100.41(18) . . ?
O5 Dy1 N5 62.1(2) . . ?
O5 Dy1 N6 123.4(2) . . ?
O5 Dy1 O7 70.7(2) . . ?
O1 Dy1 Cl2 76.82(18) 2_564 . ?
O1 Dy1 Cl1 130.74(18) 2_564 . ?
O1 Dy1 O5 101.0(2) 2_564 . ?
O1 Dy1 N5 148.5(3) 2_564 . ?
O1 Dy1 N6 126.2(2) 2_564 . ?
O1 Dy1 O7 72.6(2) 2_564 . ?
N5 Dy1 Cl2 74.6(2) . . ?
N5 Dy1 Cl1 80.2(2) . . ?
N6 Dy1 Cl2 81.15(19) . . ?
N6 Dy1 Cl1 73.12(19) . . ?
N6 Dy1 N5 61.5(2) . . ?
O7 Dy1 Cl2 133.07(18) . . ?
O7 Dy1 Cl1 73.60(18) . . ?
O7 Dy1 N5 119.7(2) . . ?
O7 Dy1 N6 145.8(3) . . ?
O6 Dy2 Cl3 79.03(18) . . ?
O6 Dy2 O2 109.2(2) . 2_564 ?
O6 Dy2 O1 68.0(2) . 2_564 ?
O6 Dy2 N1 123.3(2) . 2_564 ?
O6 Dy2 O8 69.3(3) . . ?
O6 Dy2 N2 150.1(3) . 2_564 ?
O2 Dy2 Cl3 81.99(19) 2_564 . ?
O2 Dy2 N1 123.2(2) 2_564 2_564 ?
O2 Dy2 N2 62.1(2) 2_564 2_564 ?
O1 Dy2 Cl3 111.55(18) 2_564 . ?
O1 Dy2 O2 164.6(2) 2_564 2_564 ?
O1 Dy2 N1 66.5(2) 2_564 2_564 ?
O1 Dy2 O8 89.6(3) 2_564 . ?
O1 Dy2 N2 128.0(2) 2_564 2_564 ?
N1 Dy2 Cl3 87.8(2) 2_564 . ?
N1 Dy2 N2 61.7(2) 2_564 2_564 ?
O9 Dy2 Cl3 143.9(2) . . ?
O9 Dy2 O6 136.9(3) . . ?
O9 Dy2 O2 82.1(3) . 2_564 ?
O9 Dy2 O1 90.1(3) . 2_564 ?
O9 Dy2 N1 74.4(3) . 2_564 ?
O9 Dy2 O8 74.1(3) . . ?
O9 Dy2 N2 72.4(3) . 2_564 ?
O8 Dy2 Cl3 131.7(2) . . ?
O8 Dy2 O2 75.5(3) . 2_564 ?
O8 Dy2 N1 140.1(3) . 2_564 ?
O8 Dy2 N2 128.5(3) . 2_564 ?
N2 Dy2 Cl3 71.5(2) 2_564 . ?
Dy1 O6 Dy2 111.2(2) . . ?
C21 O6 Dy1 120.5(5) . . ?
C21 O6 Dy2 120.7(5) . . ?
C14 O5 Dy1 123.0(6) . . ?
C11 O2 Dy2 122.6(6) . 2_565 ?
C12 O3 H3 109.5 . . ?
C13 O4 H4 109.5 . . ?
Dy2 O1 Dy1 109.7(2) 2_565 2_565 ?
C1 O1 Dy1 115.4(5) . 2_565 ?
C1 O1 Dy2 122.1(5) . 2_565 ?
C7 N1 Dy2 125.2(6) . 2_565 ?
C7 N1 C6 116.9(8) . . ?
C6 N1 Dy2 117.8(6) . 2_565 ?
Dy2 O9 H9 116.4 . . ?
C26 O9 Dy2 127.7(8) . . ?
C26 O9 H9 109.5 . . ?
Dy2 O8 H8 117(2) . . ?
C27 O8 Dy2 132.9(7) . . ?
C27 O8 H8 110(2) . . ?
C11 N3 H3A 123.0 . . ?
C11 N3 N2 114.0(8) . . ?
N2 N3 H3A 123.0 . . ?
N1 C7 C10 113.7(8) . . ?
N1 C7 C8 124.4(9) . . ?
C8 C7 C10 121.8(8) . . ?
N4 N5 Dy1 117.3(6) . . ?
C15 N5 Dy1 123.2(6) . . ?
C15 N5 N4 119.0(9) . . ?
O2 C11 N3 122.4(8) . . ?
O2 C11 C12 122.2(8) . . ?
N3 C11 C12 115.5(8) . . ?
N5 N4 H4A 122.9 . . ?
C14 N4 N5 114.1(8) . . ?
C14 N4 H4A 122.9 . . ?
N5 C15 H15 122.0 . . ?
N5 C15 C16 116.0(9) . . ?
C16 C15 H15 122.0 . . ?
C20 N6 Dy1 117.0(6) . . ?
C16 N6 Dy1 124.9(6) . . ?
C16 N6 C20 117.6(8) . . ?
C01K O13 H13A 109.5 . . ?
N6 C20 C19 123.0(9) . . ?
N6 C20 C21 114.9(9) . . ?
C19 C20 C21 122.1(9) . . ?
N3 N2 Dy2 118.1(6) . 2_565 ?
C10 N2 Dy2 122.2(6) . 2_565 ?
C10 N2 N3 119.4(8) . . ?
Dy1 O7 H7 120(2) . . ?
C25 O7 Dy1 132.0(6) . . ?
C25 O7 H7 108(2) . . ?
C28 O10 H10A 109.5 . . ?
C7 C10 H10 121.7 . . ?
N2 C10 C7 116.6(8) . . ?
N2 C10 H10 121.7 . . ?
O3 C12 C11 110.1(8) . . ?
O3 C12 H12 110.0 . . ?
O3 C12 C13 108.9(8) . . ?
C11 C12 H12 110.0 . . ?
C13 C12 C11 107.7(8) . . ?
C13 C12 H12 110.0 . . ?
C20 C19 C18 116.5(9) . . ?
C24 C19 C20 120.0(10) . . ?
C24 C19 C18 123.4(10) . . ?
N1 C6 C1 114.2(8) . . ?
N1 C6 C5 122.9(9) . . ?
C5 C6 C1 122.9(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(10) . . ?
C17 C18 H18 119.7 . . ?
N6 C16 C15 114.2(8) . . ?
N6 C16 C17 123.1(8) . . ?
C17 C16 C15 122.8(9) . . ?
C8 C9 H9A 119.1 . . ?
C8 C9 C5 121.8(9) . . ?
C5 C9 H9A 119.1 . . ?
O5 C14 N4 123.3(9) . . ?
O5 C14 C13 120.1(8) . . ?
N4 C14 C13 116.6(8) . . ?
O1 C1 C6 118.6(8) . . ?
O1 C1 C2 125.0(9) . . ?
C2 C1 C6 116.3(9) . . ?
C29 O11 H11 109.5 . . ?
C7 C8 H8A 121.2 . . ?
C9 C8 C7 117.5(9) . . ?
C9 C8 H8A 121.2 . . ?
C30 O12 H12A 109.5 . . ?
O6 C21 C20 118.8(9) . . ?
O6 C21 C22 124.6(9) . . ?
C22 C21 C20 116.6(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(10) . . ?
C23 C22 H22 119.6 . . ?
C3 C4 H4B 120.6 . . ?
C3 C4 C5 118.8(10) . . ?
C5 C4 H4B 120.6 . . ?
O4 C13 C12 111.4(8) . . ?
O4 C13 C14 110.2(8) . . ?
O4 C13 H13 109.4 . . ?
C12 C13 C14 107.1(8) . . ?
C12 C13 H13 109.4 . . ?
C14 C13 H13 109.4 . . ?
C18 C17 C16 119.0(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.2(10) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 118.1(10) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(10) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 122.9(9) . . ?
C4 C3 H3B 118.6 . . ?
C2 C3 H3B 118.6 . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C5 C9 116.4(9) . . ?
C6 C5 C4 118.3(10) . . ?
C4 C5 C9 125.3(10) . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O13 C01K H01A 109.5 . . ?
O13 C01K H01B 109.5 . . ?
O13 C01K H01C 109.5 . . ?
H01A C01K H01B 109.5 . . ?
H01A C01K H01C 109.5 . . ?
H01B C01K H01C 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
Dy1 O6 C21 C20 -16.3(11) . . . . ?
Dy1 O6 C21 C22 165.0(8) . . . . ?
Dy1 O5 C14 N4 -6.2(13) . . . . ?
Dy1 O5 C14 C13 171.1(6) . . . . ?
Dy1 O1 C1 C6 126.3(7) 2_565 . . . ?
Dy1 O1 C1 C2 -51.0(13) 2_565 . . . ?
Dy1 N5 N4 C14 -0.3(11) . . . . ?
Dy1 N5 C15 C16 -4.8(12) . . . . ?
Dy1 N6 C20 C19 -174.4(8) . . . . ?
Dy1 N6 C20 C21 5.4(11) . . . . ?
Dy1 N6 C16 C15 -2.7(12) . . . . ?
Dy1 N6 C16 C17 176.6(7) . . . . ?
Dy2 O6 C21 C20 130.5(7) . . . . ?
Dy2 O6 C21 C22 -48.2(13) . . . . ?
Dy2 O2 C11 N3 -7.5(13) 2_565 . . . ?
Dy2 O2 C11 C12 173.8(7) 2_565 . . . ?
Dy2 O1 C1 C6 -11.3(12) 2_565 . . . ?
Dy2 O1 C1 C2 171.4(8) 2_565 . . . ?
Dy2 N1 C7 C10 1.5(12) 2_565 . . . ?
Dy2 N1 C7 C8 177.8(7) 2_565 . . . ?
Dy2 N1 C6 C1 0.7(10) 2_565 . . . ?
Dy2 N1 C6 C5 -177.2(7) 2_565 . . . ?
Dy2 N2 C10 C7 -8.8(12) 2_565 . . . ?
O6 C21 C22 C23 175.8(11) . . . . ?
O5 C14 C13 O4 166.2(9) . . . . ?
O5 C14 C13 C12 44.9(12) . . . . ?
O2 C11 C12 O3 174.1(9) . . . . ?
O2 C11 C12 C13 55.5(12) . . . . ?
O3 C12 C13 O4 -54.7(10) . . . . ?
O3 C12 C13 C14 65.8(10) . . . . ?
O1 C1 C2 C3 172.2(10) . . . . ?
N1 C7 C10 N2 4.8(13) . . . . ?
N1 C7 C8 C9 -1.1(16) . . . . ?
N1 C6 C1 O1 6.5(12) . . . . ?
N1 C6 C1 C2 -176.0(9) . . . . ?
N1 C6 C5 C9 -0.9(15) . . . . ?
N1 C6 C5 C4 179.7(10) . . . . ?
N3 C11 C12 O3 -4.8(12) . . . . ?
N3 C11 C12 C13 -123.3(9) . . . . ?
N3 N2 C10 C7 177.3(8) . . . . ?
C7 N1 C6 C1 176.1(8) . . . . ?
C7 N1 C6 C5 -1.8(14) . . . . ?
N5 N4 C14 O5 4.1(14) . . . . ?
N5 N4 C14 C13 -173.3(8) . . . . ?
N5 C15 C16 N6 4.7(13) . . . . ?
N5 C15 C16 C17 -174.6(10) . . . . ?
C11 N3 N2 Dy2 7.5(11) . . . 2_565 ?
C11 N3 N2 C10 -178.4(9) . . . . ?
C11 C12 C13 O4 64.6(10) . . . . ?
C11 C12 C13 C14 -174.8(7) . . . . ?
N4 N5 C15 C16 -177.1(8) . . . . ?
N4 C14 C13 O4 -16.3(12) . . . . ?
N4 C14 C13 C12 -137.6(9) . . . . ?
C15 N5 N4 C14 172.4(9) . . . . ?
C15 C16 C17 C18 176.0(10) . . . . ?
N6 C20 C19 C18 -2.1(15) . . . . ?
N6 C20 C19 C24 174.9(11) . . . . ?
N6 C20 C21 O6 6.5(13) . . . . ?
N6 C20 C21 C22 -174.7(9) . . . . ?
N6 C16 C17 C18 -3.3(17) . . . . ?
C20 N6 C16 C15 -174.6(9) . . . . ?
C20 N6 C16 C17 4.8(14) . . . . ?
C20 C19 C18 C17 3.7(17) . . . . ?
C20 C19 C24 C23 2.3(18) . . . . ?
C20 C21 C22 C23 -3.0(16) . . . . ?
N2 N3 C11 O2 -0.5(14) . . . . ?
N2 N3 C11 C12 178.4(8) . . . . ?
C10 C7 C8 C9 175.0(10) . . . . ?
C19 C20 C21 O6 -173.7(9) . . . . ?
C19 C20 C21 C22 5.1(15) . . . . ?
C19 C18 C17 C16 -1.1(18) . . . . ?
C6 N1 C7 C10 -173.5(8) . . . . ?
C6 N1 C7 C8 2.8(14) . . . . ?
C6 C1 C2 C3 -5.1(16) . . . . ?
C18 C19 C24 C23 179.2(12) . . . . ?
C16 N6 C20 C19 -1.9(15) . . . . ?
C16 N6 C20 C21 177.9(8) . . . . ?
C1 C6 C5 C9 -178.6(9) . . . . ?
C1 C6 C5 C4 2.1(16) . . . . ?
C1 C2 C3 C4 4.7(19) . . . . ?
C8 C7 C10 N2 -171.7(9) . . . . ?
C8 C9 C5 C6 2.8(16) . . . . ?
C8 C9 C5 C4 -177.9(12) . . . . ?
C21 C20 C19 C18 178.1(9) . . . . ?
C21 C20 C19 C24 -4.9(16) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C24 C19 C18 C17 -173.3(12) . . . . ?
C3 C4 C5 C6 -2.7(17) . . . . ?
C3 C4 C5 C9 178.0(11) . . . . ?
C5 C6 C1 O1 -175.6(9) . . . . ?
C5 C6 C1 C2 1.9(14) . . . . ?
C5 C9 C8 C7 -1.9(16) . . . . ?
C5 C4 C3 C2 -0.5(19) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 744Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3CN], 2[H2O] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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 0.176 0.126 0.764 188 43 '2 CH3CN'
2 -0.179 0.626 0.735 184 43 '4 H2O'
3 0.324 0.874 0.264 188 43 '2 CH3CN'
4 0.679 0.373 0.235 184 43 '4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.261
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lfp-lbf-121717_sq
_database_code_depnum_ccdc_archive 'CCDC 2306660'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H25 Cl3 Dy2 N6 O8, Cl, 2(C H4 O), 2[CH3OH], 1[H2O]'
_chemical_formula_sum            'C30 H43 Cl4 Dy2 N6 O13'
_chemical_formula_weight         1162.50
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H24 Cl8 Dy8 N80 O56 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.06030(10)
_cell_length_b                   17.6285(2)
_cell_length_c                   17.9734(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4138.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15237
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9140
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   0.137
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    22.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  26.00   0.50    0.50    --   43.18 -19.00 -30.00   54
  2  ω     36.00  71.00   0.50    2.50    --  109.26 -61.00-150.00   70
  3  ω     38.00  69.00   0.50    2.50    --  109.26 -61.00-180.00   62
  4  ω     35.00  60.00   0.50    2.50    --  109.26 -61.00 -90.00   50
  5  ω     40.00  91.00   0.50    2.50    --  109.26 -77.00 -30.00  102
  6  ω     43.00  70.00   0.50    2.50    --  109.26 -61.00  30.00   54
  7  ω     42.00  67.00   0.50    2.50    --  109.26 -61.00   0.00   50
  8  ω     38.00  83.00   0.50    2.50    --  109.26-125.00 -60.00   90
  9  ω     38.00  91.00   0.50    2.50    --  109.26-125.00-150.00  106
 10  ω     44.00  71.00   0.50    2.50    --  109.26 -61.00  90.00   54
 11  ω     36.00  70.00   0.50    2.50    --  109.26 -61.00 120.00   68
 12  ω     82.00 177.00   0.50    2.50    --  109.26  77.00  90.00  190
 13  ω    111.00 168.00   0.50    2.50    --  109.26  94.00 173.00  114
 14  ω    129.00 177.00   0.50    2.50    --  109.26  45.00-150.00   96
 15  ω    147.00 176.00   0.50    2.50    --  109.26 125.00-180.00   58
 16  ω    110.00 136.00   0.50    2.50    --  109.26 125.00-180.00   52
 17  ω      2.00  29.00   0.50    0.50    --  -43.18  19.00-180.00   54
 18  ω    -48.00 -14.00   0.50    2.50    --  -90.25  43.00 -37.00   68
 19  ω    -79.00  30.00   0.50    0.50    --  -43.18  94.00 173.00  218
 20  ω    -44.00 -17.00   0.50    2.50    --  -90.25  45.00  30.00   54
 21  ω    -71.00 -46.00   0.50    2.50    --  -90.25  61.00 120.00   50
 22  ω    -45.00 -16.00   0.50    2.50    --  -90.25 125.00  30.00   58
 23  ω    -84.00 -14.00   0.50    0.50    --  -43.18 125.00 -60.00  140
 24  ω   -166.00 -67.00   0.50    2.50    --  -90.25 -43.00 171.00  198
 25  ω   -163.00 -99.00   0.50    2.50    --  -90.25 -92.00 -37.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252159000
_diffrn_orient_matrix_UB_12      0.0763406000
_diffrn_orient_matrix_UB_13      -0.0375826000
_diffrn_orient_matrix_UB_21      0.0587012000
_diffrn_orient_matrix_UB_22      0.0253015000
_diffrn_orient_matrix_UB_23      0.0701372000
_diffrn_orient_matrix_UB_31      0.0991111000
_diffrn_orient_matrix_UB_32      -0.0342488000
_diffrn_orient_matrix_UB_33      -0.0318790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7091
_reflns_number_total             7307
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 2981 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.051
_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)+(0.0662P)²+9.0908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1046
_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) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 H4-H10A
 2.15 with sigma of 0.01
 C25-H7
 1.877503 with sigma of 0.02
 Dy2-H7
 2.868413 with sigma of 0.02
3. Rigid bond restraints
 O7, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O8) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25) = Uanis(C26)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C24(H24), C10(H10), C8(H8), C17(H17), C2(H2), C3(H3B), C4(H4A),
 C18(H18), N4(H4B), C22(H22), C9(H9), C23(H23), C15(H15)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O4(H4), O9(H9A), O10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy2 Dy 1.14724(4) 0.36644(3) 0.43738(3) 0.02078(14) Uani 1 1 d D . . . .
Dy1 Dy -0.10352(4) 0.45591(3) 0.38005(3) 0.02613(15) Uani 1 1 d . . . . .
Cl3 Cl 1.09401(16) 0.28700(12) 0.55899(12) 0.0288(4) Uani 1 1 d . . . . .
Cl1 Cl -0.12758(19) 0.41601(13) 0.24148(13) 0.0358(5) Uani 1 1 d . . . . .
Cl2 Cl -0.1080(2) 0.48726(15) 0.52301(13) 0.0403(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3761(2) 0.2683(2) 0.24742(18) 0.0604(8) Uani 1 1 d . . . . .
O1 O -0.0232(5) 0.3422(3) 0.4001(3) 0.0233(12) Uani 1 1 d . . . . .
O5 O 0.7232(5) 0.4138(4) 0.4010(4) 0.0332(15) Uani 1 1 d . . . . .
O2 O 0.3157(5) 0.4182(4) 0.4636(4) 0.0278(14) Uani 1 1 d . . . . .
O6 O 1.0737(5) 0.4743(4) 0.3832(4) 0.0297(14) Uani 1 1 d . . . . .
O7 O 1.2120(5) 0.3685(4) 0.3143(3) 0.0303(14) Uani 1 1 d D U . . .
H7 H 1.265(6) 0.341(6) 0.305(2) 0.046 Uiso 1 1 d D U . . .
N1 N 0.1178(5) 0.2337(4) 0.3939(4) 0.0219(14) Uani 1 1 d . . . . .
N3 N 0.3941(6) 0.3052(4) 0.4487(4) 0.0258(15) Uani 1 1 d . . . . .
H3 H 0.449379 0.276729 0.451209 0.031 Uiso 1 1 calc R U . . .
O3 O 0.4956(6) 0.4890(4) 0.4917(5) 0.0436(18) Uani 1 1 d . . . . .
H3A H 0.463482 0.517809 0.462698 0.065 Uiso 1 1 calc R U . . .
N6 N 0.9458(6) 0.5856(4) 0.3475(4) 0.0242(15) Uani 1 1 d . . . . .
O8 O 1.1368(7) 0.4606(5) 0.5322(4) 0.054(2) Uani 1 1 d . U . . .
N2 N 0.2985(5) 0.2761(4) 0.4343(4) 0.0240(15) Uani 1 1 d . . . . .
O4 O 0.4715(6) 0.4586(6) 0.3363(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.481145 0.449652 0.290946 0.074 Uiso 1 1 calc DR U . . .
C20 C 1.0458(7) 0.6032(5) 0.3502(5) 0.0262(19) Uani 1 1 d . . . . .
C6 C 0.0214(6) 0.2137(5) 0.3782(4) 0.0203(16) Uani 1 1 d . . . . .
N5 N 0.7553(6) 0.5470(5) 0.3489(4) 0.0294(17) Uani 1 1 d . . . . .
C12 C 0.5013(7) 0.4165(5) 0.4607(5) 0.0270(19) Uani 1 1 d . . . . .
H12 H 0.547203 0.384347 0.492127 0.032 Uiso 1 1 calc R U . . .
C24 C 1.1906(8) 0.6910(5) 0.3366(6) 0.032(2) Uani 1 1 d . . . . .
H24 H 1.217206 0.740016 0.326241 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3960(7) 0.3812(5) 0.4588(4) 0.0254(18) Uani 1 1 d . . . . .
C7 C 0.1912(7) 0.1804(5) 0.3937(5) 0.0267(19) Uani 1 1 d . . . . .
C10 C 0.2927(7) 0.2061(5) 0.4143(5) 0.0247(18) Uani 1 1 d . . . . .
H10 H 0.350739 0.173687 0.413229 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1715(7) 0.1041(5) 0.3729(5) 0.0264(19) Uani 1 1 d . . . . .
H8 H 0.225789 0.068354 0.370542 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9076(8) 0.7139(5) 0.3105(5) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.857772 0.751020 0.297770 0.037 Uiso 1 1 calc R U . . .
C2 C -0.1557(7) 0.2519(5) 0.3694(5) 0.0289(19) Uani 1 1 d . . . . .
H2 H -0.207983 0.289184 0.373359 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1143(7) 0.5428(5) 0.3688(5) 0.0282(19) Uani 1 1 d . . . . .
C3 C -0.1808(8) 0.1770(6) 0.3505(5) 0.030(2) Uani 1 1 d . . . . .
H3B H -0.250503 0.165181 0.340818 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1105(8) 0.1206(5) 0.3453(5) 0.031(2) Uani 1 1 d . . . . .
H4A H -0.131250 0.070419 0.333344 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0839(8) 0.6774(5) 0.3329(5) 0.029(2) Uani 1 1 d . . . . .
C18 C 1.0103(8) 0.7319(6) 0.3128(5) 0.032(2) Uani 1 1 d . . . . .
H18 H 1.031654 0.781889 0.300525 0.038 Uiso 1 1 calc R U . . .
N4 N 0.6568(7) 0.5194(5) 0.3502(5) 0.038(2) Uani 1 1 d . . . . .
H4B H 0.603918 0.545611 0.334201 0.045 Uiso 1 1 calc R U . . .
C1 C -0.0542(6) 0.2716(5) 0.3824(5) 0.0194(16) Uani 1 1 d . . . . .
O9 O 0.5174(8) 0.6203(7) 0.2912(8) 0.086(4) Uani 1 1 d . U . . .
H9A H 0.536121 0.665559 0.286077 0.130 Uiso 1 1 calc R U . . .
C22 C 1.2178(8) 0.5589(6) 0.3708(5) 0.034(2) Uani 1 1 d . . . . .
H22 H 1.264770 0.519595 0.382877 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8786(7) 0.6387(5) 0.3277(5) 0.0285(19) Uani 1 1 d . . . . .
C5 C -0.0059(7) 0.1373(5) 0.3580(5) 0.0247(17) Uani 1 1 d . . . . .
C9 C 0.0738(7) 0.0828(5) 0.3564(5) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.059199 0.031584 0.343840 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6484(8) 0.4496(6) 0.3779(5) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.5420(7) 0.4163(6) 0.3792(6) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.544424 0.363007 0.360357 0.040 Uiso 1 1 calc R U . . .
C23 C 1.2555(7) 0.6325(6) 0.3554(5) 0.034(2) Uani 1 1 d . . . . .
H23 H 1.327054 0.641722 0.357965 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7707(8) 0.6149(6) 0.3279(6) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.716575 0.647713 0.313406 0.040 Uiso 1 1 calc R U . . .
O10 O 0.5021(8) 0.4024(7) 0.2036(6) 0.073(3) Uani 1 1 d . . . . .
H10A H 0.468857 0.361911 0.208462 0.109 Uiso 1 1 calc DR U . . .
C28 C 0.6076(13) 0.3848(13) 0.1880(9) 0.088(6) Uani 1 1 d . . . . .
H28A H 0.612392 0.358805 0.139926 0.132 Uiso 1 1 calc R U . . .
H28B H 0.634712 0.351864 0.227211 0.132 Uiso 1 1 calc R U . . .
H28C H 0.647486 0.431881 0.186193 0.132 Uiso 1 1 calc R U . . .
C25 C 1.1859(17) 0.4100(12) 0.2498(11) 0.096(4) Uani 1 1 d D U . . .
H25A H 1.223682 0.389762 0.207089 0.144 Uiso 1 1 calc R U . . .
H25B H 1.203657 0.463476 0.256980 0.144 Uiso 1 1 calc R U . . .
H25C H 1.112172 0.405422 0.240653 0.144 Uiso 1 1 calc R U . . .
C27 C 0.4666(13) 0.5952(11) 0.2244(10) 0.081(5) Uani 1 1 d . U . . .
H27A H 0.517482 0.575079 0.189492 0.122 Uiso 1 1 calc R U . . .
H27B H 0.430808 0.638075 0.201476 0.122 Uiso 1 1 calc R U . . .
H27C H 0.417155 0.555367 0.236815 0.122 Uiso 1 1 calc R U . . .
C26 C 1.1711(17) 0.4896(13) 0.5864(11) 0.096(4) Uani 1 1 d . U . . .
H26A H 1.238394 0.511274 0.574864 0.144 Uiso 1 1 calc R U . . .
H26B H 1.178280 0.451579 0.625773 0.144 Uiso 1 1 calc R U . . .
H26C H 1.125004 0.530014 0.603170 0.144 Uiso 1 1 calc R U . . .


_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
Dy2 Dy1 3.7784(7) 1_655 ?
Dy2 Cl3 2.687(2) . ?
Dy2 O1 2.363(6) 1_655 ?
Dy2 O2 2.428(6) 1_655 ?
Dy2 O6 2.341(6) . ?
Dy2 O7 2.369(6) . ?
Dy2 N1 2.496(7) 1_655 ?
Dy2 O8 2.383(8) . ?
Dy2 N2 2.538(7) 1_655 ?
Dy1 Cl1 2.607(2) . ?
Dy1 Cl2 2.629(2) . ?
Dy1 O1 2.291(6) . ?
Dy1 O5 2.411(7) 1_455 ?
Dy1 O6 2.338(6) 1_455 ?
Dy1 N6 2.446(7) 1_455 ?
Dy1 N5 2.508(8) 1_455 ?
O1 C1 1.347(10) . ?
O5 C14 1.235(12) . ?
O2 C11 1.239(12) . ?
O6 C21 1.344(11) . ?
O7 H7 0.852(13) . ?
O7 C25 1.411(19) . ?
N1 C6 1.338(11) . ?
N1 C7 1.342(12) . ?
N3 H3 0.8800 . ?
N3 N2 1.374(11) . ?
N3 C11 1.352(12) . ?
O3 H3A 0.8400 . ?
O3 C12 1.396(12) . ?
N6 C20 1.344(13) . ?
N6 C16 1.331(12) . ?
O8 C26 1.19(2) . ?
N2 C10 1.287(12) . ?
O4 H4 0.8400 . ?
O4 C13 1.413(12) . ?
C20 C21 1.430(14) . ?
C20 C19 1.434(13) . ?
C6 C1 1.421(12) . ?
C6 C5 1.441(12) . ?
N5 N4 1.375(12) . ?
N5 C15 1.270(13) . ?
C12 H12 1.0000 . ?
C12 C11 1.510(13) . ?
C12 C13 1.558(14) . ?
C24 H24 0.9500 . ?
C24 C19 1.416(15) . ?
C24 C23 1.377(16) . ?
C7 C10 1.449(13) . ?
C7 C8 1.419(12) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.363(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(15) . ?
C17 C16 1.414(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(13) . ?
C2 C1 1.390(13) . ?
C21 C22 1.382(15) . ?
C3 H3B 0.9500 . ?
C3 C4 1.357(14) . ?
C4 H4A 0.9500 . ?
C4 C5 1.416(14) . ?
C19 C18 1.406(15) . ?
C18 H18 0.9500 . ?
N4 H4B 0.8800 . ?
N4 C14 1.331(13) . ?
O9 H9A 0.8400 . ?
O9 C27 1.44(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(14) . ?
C16 C15 1.471(14) . ?
C5 C9 1.417(13) . ?
C9 H9 0.9500 . ?
C14 C13 1.509(14) . ?
C13 H13 1.0000 . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
O10 H10A 0.8400 . ?
O10 C28 1.44(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
Cl3 Dy2 Dy1 102.42(5) . 1_655 ?
O1 Dy2 Dy1 35.08(14) 1_655 1_655 ?
O1 Dy2 Cl3 83.86(15) 1_655 . ?
O1 Dy2 O2 167.5(2) 1_655 1_655 ?
O1 Dy2 O7 94.2(2) 1_655 . ?
O1 Dy2 N1 66.2(2) 1_655 1_655 ?
O1 Dy2 O8 105.9(3) 1_655 . ?
O1 Dy2 N2 127.9(2) 1_655 1_655 ?
O2 Dy2 Dy1 132.94(15) 1_655 1_655 ?
O2 Dy2 Cl3 105.82(16) 1_655 . ?
O2 Dy2 N1 123.5(2) 1_655 1_655 ?
O2 Dy2 N2 62.3(2) 1_655 1_655 ?
O6 Dy2 Dy1 36.13(15) . 1_655 ?
O6 Dy2 Cl3 130.91(16) . . ?
O6 Dy2 O1 69.1(2) . 1_655 ?
O6 Dy2 O2 98.4(2) . 1_655 ?
O6 Dy2 O7 75.3(2) . . ?
O6 Dy2 N1 124.6(2) . 1_655 ?
O6 Dy2 O8 73.0(3) . . ?
O6 Dy2 N2 145.0(2) . 1_655 ?
O7 Dy2 Dy1 92.77(16) . 1_655 ?
O7 Dy2 Cl3 149.33(18) . . ?
O7 Dy2 O2 81.5(2) . 1_655 ?
O7 Dy2 N1 77.1(2) . 1_655 ?
O7 Dy2 O8 132.7(3) . . ?
O7 Dy2 N2 73.2(2) . 1_655 ?
N1 Dy2 Dy1 99.94(16) 1_655 1_655 ?
N1 Dy2 Cl3 74.13(16) 1_655 . ?
N1 Dy2 N2 61.6(2) 1_655 1_655 ?
O8 Dy2 Dy1 81.6(2) . 1_655 ?
O8 Dy2 Cl3 76.5(2) . . ?
O8 Dy2 O2 69.6(3) . 1_655 ?
O8 Dy2 N1 150.2(3) . 1_655 ?
O8 Dy2 N2 119.8(3) . 1_655 ?
N2 Dy2 Dy1 158.56(17) 1_655 1_655 ?
N2 Dy2 Cl3 83.80(17) 1_655 . ?
Cl1 Dy1 Dy2 104.62(6) . 1_455 ?
Cl1 Dy1 Cl2 171.04(8) . . ?
Cl2 Dy1 Dy2 80.82(6) . 1_455 ?
O1 Dy1 Dy2 36.37(15) . 1_455 ?
O1 Dy1 Cl1 88.24(16) . . ?
O1 Dy1 Cl2 92.32(16) . . ?
O1 Dy1 O5 97.8(2) . 1_455 ?
O1 Dy1 O6 70.3(2) . 1_455 ?
O1 Dy1 N6 137.3(2) . 1_455 ?
O1 Dy1 N5 158.7(2) . 1_455 ?
O5 Dy1 Dy2 129.96(16) 1_455 1_455 ?
O5 Dy1 Cl1 87.32(18) 1_455 . ?
O5 Dy1 Cl2 83.74(18) 1_455 . ?
O5 Dy1 N6 124.9(2) 1_455 1_455 ?
O5 Dy1 N5 62.8(2) 1_455 1_455 ?
O6 Dy1 Dy2 36.19(15) 1_455 1_455 ?
O6 Dy1 Cl1 100.38(18) 1_455 . ?
O6 Dy1 Cl2 88.21(18) 1_455 . ?
O6 Dy1 O5 165.5(2) 1_455 1_455 ?
O6 Dy1 N6 67.4(2) 1_455 1_455 ?
O6 Dy1 N5 130.1(2) 1_455 1_455 ?
N6 Dy1 Dy2 103.14(19) 1_455 1_455 ?
N6 Dy1 Cl1 93.16(18) 1_455 . ?
N6 Dy1 Cl2 92.49(18) 1_455 . ?
N6 Dy1 N5 62.7(3) 1_455 1_455 ?
N5 Dy1 Dy2 164.86(18) 1_455 1_455 ?
N5 Dy1 Cl1 82.6(2) 1_455 . ?
N5 Dy1 Cl2 93.9(2) 1_455 . ?
Dy1 O1 Dy2 108.5(2) . 1_455 ?
C1 O1 Dy2 121.1(5) . 1_455 ?
C1 O1 Dy1 129.3(5) . . ?
C14 O5 Dy1 122.2(6) . 1_655 ?
C11 O2 Dy2 123.7(6) . 1_455 ?
Dy1 O6 Dy2 107.7(2) 1_655 . ?
C21 O6 Dy2 130.4(6) . . ?
C21 O6 Dy1 120.7(5) . 1_655 ?
Dy2 O7 H7 117(2) . . ?
C25 O7 Dy2 133.5(10) . . ?
C25 O7 H7 109(2) . . ?
C6 N1 Dy2 117.2(5) . 1_455 ?
C6 N1 C7 119.1(7) . . ?
C7 N1 Dy2 123.2(6) . 1_455 ?
N2 N3 H3 122.9 . . ?
C11 N3 H3 122.9 . . ?
C11 N3 N2 114.3(7) . . ?
C12 O3 H3A 109.5 . . ?
C20 N6 Dy1 117.6(6) . 1_655 ?
C16 N6 Dy1 123.2(6) . 1_655 ?
C16 N6 C20 119.2(8) . . ?
C26 O8 Dy2 149.8(13) . . ?
N3 N2 Dy2 118.0(5) . 1_455 ?
C10 N2 Dy2 124.1(6) . 1_455 ?
C10 N2 N3 117.6(7) . . ?
C13 O4 H4 109.5 . . ?
N6 C20 C21 116.4(8) . . ?
N6 C20 C19 122.7(9) . . ?
C21 C20 C19 120.9(9) . . ?
N1 C6 C1 117.0(7) . . ?
N1 C6 C5 122.2(8) . . ?
C1 C6 C5 120.8(8) . . ?
N4 N5 Dy1 117.2(6) . 1_655 ?
C15 N5 Dy1 123.6(7) . 1_655 ?
C15 N5 N4 119.1(8) . . ?
O3 C12 H12 109.0 . . ?
O3 C12 C11 109.7(8) . . ?
O3 C12 C13 113.3(8) . . ?
C11 C12 H12 109.0 . . ?
C11 C12 C13 106.8(7) . . ?
C13 C12 H12 109.0 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C19 119.4(9) . . ?
O2 C11 N3 121.1(8) . . ?
O2 C11 C12 123.5(8) . . ?
N3 C11 C12 115.4(8) . . ?
N1 C7 C10 115.6(8) . . ?
N1 C7 C8 122.3(8) . . ?
C8 C7 C10 122.0(8) . . ?
N2 C10 C7 115.2(8) . . ?
N2 C10 H10 122.4 . . ?
C7 C10 H10 122.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C18 C17 H17 121.0 . . ?
C18 C17 C16 118.0(9) . . ?
C16 C17 H17 121.0 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(8) . . ?
O6 C21 C20 117.9(8) . . ?
O6 C21 C22 124.4(9) . . ?
C22 C21 C20 117.7(9) . . ?
C2 C3 H3B 118.4 . . ?
C4 C3 C2 123.3(9) . . ?
C4 C3 H3B 118.4 . . ?
C3 C4 H4A 120.3 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4A 120.3 . . ?
C24 C19 C20 119.0(9) . . ?
C18 C19 C20 116.3(9) . . ?
C18 C19 C24 124.7(9) . . ?
C17 C18 C19 121.0(9) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N5 N4 H4B 122.9 . . ?
C14 N4 N5 114.3(8) . . ?
C14 N4 H4B 122.9 . . ?
O1 C1 C6 117.8(7) . . ?
O1 C1 C2 123.8(8) . . ?
C2 C1 C6 118.3(8) . . ?
C27 O9 H9A 109.5 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(10) . . ?
C23 C22 H22 119.2 . . ?
N6 C16 C17 122.8(9) . . ?
N6 C16 C15 115.5(8) . . ?
C17 C16 C15 121.6(8) . . ?
C4 C5 C6 118.3(8) . . ?
C4 C5 C9 124.4(8) . . ?
C9 C5 C6 117.2(8) . . ?
C8 C9 C5 119.8(8) . . ?
C8 C9 H9 120.1 . . ?
C5 C9 H9 120.1 . . ?
O5 C14 N4 122.2(10) . . ?
O5 C14 C13 121.6(8) . . ?
N4 C14 C13 116.2(9) . . ?
O4 C13 C12 106.8(8) . . ?
O4 C13 C14 112.7(8) . . ?
O4 C13 H13 109.3 . . ?
C12 C13 H13 109.3 . . ?
C14 C13 C12 109.2(8) . . ?
C14 C13 H13 109.3 . . ?
C24 C23 C22 121.4(9) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N5 C15 C16 114.9(9) . . ?
N5 C15 H15 122.6 . . ?
C16 C15 H15 122.6 . . ?
C28 O10 H10A 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Dy2 O1 C1 C6 -7.4(10) 1_455 . . . ?
Dy2 O1 C1 C2 171.4(7) 1_455 . . . ?
Dy2 O2 C11 N3 -9.7(11) 1_455 . . . ?
Dy2 O2 C11 C12 167.9(6) 1_455 . . . ?
Dy2 O6 C21 C20 -166.6(6) . . . . ?
Dy2 O6 C21 C22 13.2(13) . . . . ?
Dy2 N1 C6 C1 4.6(9) 1_455 . . . ?
Dy2 N1 C6 C5 -175.2(6) 1_455 . . . ?
Dy2 N1 C7 C10 -5.2(10) 1_455 . . . ?
Dy2 N1 C7 C8 176.2(6) 1_455 . . . ?
Dy2 N2 C10 C7 -0.7(11) 1_455 . . . ?
Dy1 O1 C1 C6 159.7(6) . . . . ?
Dy1 O1 C1 C2 -21.5(12) . . . . ?
Dy1 O5 C14 N4 -10.7(14) 1_655 . . . ?
Dy1 O5 C14 C13 169.0(7) 1_655 . . . ?
Dy1 O6 C21 C20 -1.1(10) 1_655 . . . ?
Dy1 O6 C21 C22 178.8(7) 1_655 . . . ?
Dy1 N6 C20 C21 2.8(10) 1_655 . . . ?
Dy1 N6 C20 C19 -179.6(6) 1_655 . . . ?
Dy1 N6 C16 C17 178.6(6) 1_655 . . . ?
Dy1 N6 C16 C15 1.0(11) 1_655 . . . ?
Dy1 N5 N4 C14 8.6(11) 1_655 . . . ?
Dy1 N5 C15 C16 -3.9(13) 1_655 . . . ?
O5 C14 C13 O4 -167.1(10) . . . . ?
O5 C14 C13 C12 74.3(12) . . . . ?
O6 C21 C22 C23 -179.7(9) . . . . ?
N1 C6 C1 O1 1.5(11) . . . . ?
N1 C6 C1 C2 -177.4(8) . . . . ?
N1 C6 C5 C4 177.4(8) . . . . ?
N1 C6 C5 C9 0.9(12) . . . . ?
N1 C7 C10 N2 3.7(12) . . . . ?
N1 C7 C8 C9 -3.6(14) . . . . ?
N3 N2 C10 C7 -174.9(7) . . . . ?
O3 C12 C11 O2 19.0(12) . . . . ?
O3 C12 C11 N3 -163.3(7) . . . . ?
O3 C12 C13 O4 -61.9(10) . . . . ?
O3 C12 C13 C14 60.3(10) . . . . ?
N6 C20 C21 O6 -1.2(12) . . . . ?
N6 C20 C21 C22 178.9(8) . . . . ?
N6 C20 C19 C24 -179.5(9) . . . . ?
N6 C20 C19 C18 0.3(13) . . . . ?
N6 C16 C15 N5 1.8(13) . . . . ?
N2 N3 C11 O2 8.5(12) . . . . ?
N2 N3 C11 C12 -169.3(7) . . . . ?
C20 N6 C16 C17 -1.1(13) . . . . ?
C20 N6 C16 C15 -178.6(8) . . . . ?
C20 C21 C22 C23 0.2(14) . . . . ?
C20 C19 C18 C17 0.3(13) . . . . ?
C6 N1 C7 C10 -177.5(8) . . . . ?
C6 N1 C7 C8 3.9(12) . . . . ?
C6 C5 C9 C8 -0.5(13) . . . . ?
N5 N4 C14 O5 0.8(15) . . . . ?
N5 N4 C14 C13 -178.9(9) . . . . ?
C24 C19 C18 C17 180.0(9) . . . . ?
C11 N3 N2 Dy2 -3.7(9) . . . 1_455 ?
C11 N3 N2 C10 170.9(7) . . . . ?
C11 C12 C13 O4 59.0(10) . . . . ?
C11 C12 C13 C14 -178.8(8) . . . . ?
C7 N1 C6 C1 177.3(7) . . . . ?
C7 N1 C6 C5 -2.5(12) . . . . ?
C7 C8 C9 C5 1.8(14) . . . . ?
C10 C7 C8 C9 177.8(9) . . . . ?
C8 C7 C10 N2 -177.7(8) . . . . ?
C17 C16 C15 N5 -175.8(9) . . . . ?
C2 C3 C4 C5 -1.3(15) . . . . ?
C21 C20 C19 C24 -2.0(13) . . . . ?
C21 C20 C19 C18 177.7(8) . . . . ?
C21 C22 C23 C24 -0.9(16) . . . . ?
C3 C2 C1 O1 179.3(8) . . . . ?
C3 C2 C1 C6 -1.9(13) . . . . ?
C3 C4 C5 C6 1.8(13) . . . . ?
C3 C4 C5 C9 178.0(9) . . . . ?
C4 C5 C9 C8 -176.9(9) . . . . ?
C19 C20 C21 O6 -178.9(8) . . . . ?
C19 C20 C21 C22 1.3(13) . . . . ?
C19 C24 C23 C22 0.2(16) . . . . ?
C18 C17 C16 N6 1.6(14) . . . . ?
C18 C17 C16 C15 179.0(9) . . . . ?
N4 N5 C15 C16 -179.5(8) . . . . ?
N4 C14 C13 O4 12.6(14) . . . . ?
N4 C14 C13 C12 -106.0(10) . . . . ?
C1 C6 C5 C4 -2.4(12) . . . . ?
C1 C6 C5 C9 -179.0(8) . . . . ?
C1 C2 C3 C4 1.4(15) . . . . ?
C16 N6 C20 C21 -177.5(8) . . . . ?
C16 N6 C20 C19 0.1(13) . . . . ?
C16 C17 C18 C19 -1.1(14) . . . . ?
C5 C6 C1 O1 -178.7(7) . . . . ?
C5 C6 C1 C2 2.5(12) . . . . ?
C13 C12 C11 O2 -104.2(9) . . . . ?
C13 C12 C11 N3 73.5(9) . . . . ?
C23 C24 C19 C20 1.2(14) . . . . ?
C23 C24 C19 C18 -178.5(9) . . . . ?
C15 N5 N4 C14 -175.5(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 188 electrons were 
found in a volume of 796Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH3OH], 1[H2O] per Asymmetric Unit 
which account for 184 electrons 
per unit cell.
;
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 -0.010 0.250 1.000 398 94 '4 CH3OH,2 H2O'
2 -0.016 0.750 0.500 398 94 '4 CH3OH,2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.698
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lfp-lbf-120410_sq
_database_code_depnum_ccdc_archive 'CCDC 2306664'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H25 Cl3 Dy2 N6 O8, Cl, 2(C H4 O), 3[CH3OH]'
_chemical_formula_sum            'C31 H45 Cl4 Dy2 N6 O13'
_chemical_formula_weight         1176.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H52 Cl16 Dy8 N60 O28 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.07500(10)
_cell_length_b                   17.6728(2)
_cell_length_c                   18.0533(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4171.61(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17826
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1930
_cell_measurement_theta_min      3.4780
_shelx_estimated_absorpt_T_max   0.150
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    21.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.584
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  36.00   0.50    1.20    --  -39.95  75.00-179.00  220
  2  ω     63.00 119.00   0.50    1.20    --   39.95 178.00-150.00  112
  3  ω     89.00 176.00   0.50    7.50    --  110.12  75.00-179.00  174
  4  ω    117.00 155.00   0.50    7.50    --  110.12  77.00 -30.00   76
  5  ω    116.00 173.00   0.50    7.50    --  110.12  45.00   0.00  114
  6  ω     82.00 108.00   0.50    7.50    --  110.12  45.00   0.00   52
  7  ω     78.00 104.00   0.50    7.50    --  110.12  77.00 -30.00   52
  8  ω     84.00 177.00   0.50    7.50    --  110.12  45.00 120.00  186
  9  ω     72.00 115.00   0.50    1.20    --   39.95 178.00 150.00   86
 10  ω    -51.00 -15.00   0.50    7.50    --  -94.50  45.00 -30.00   72
 11  ω    -50.00 -19.00   0.50    7.50    --  -94.50  61.00 -90.00   62
 12  ω    -89.00 -19.00   0.50    7.50    --  -94.50  71.00 -57.00  140
 13  ω    -96.00 -19.00   0.50    7.50    --  -94.50  74.00  62.00  154
 14  ω    -50.00 -25.00   0.50    7.50    --  -94.50  45.00 120.00   50
 15  ω   -113.00 -16.00   0.50    1.20    --  -39.95 -74.00 -65.00  194
 16  ω     35.00  89.00   0.50    7.50    --  110.12 -71.00 172.00  108
 17  ω     43.00  71.00   0.50    7.50    --  110.12 -61.00  90.00   56
 18  ω     43.00  69.00   0.50    7.50    --  110.12 -61.00  60.00   52
 19  ω     35.00 112.00   0.50    7.50    --  110.12-125.00  30.00  154
 20  ω     45.00  71.00   0.50    7.50    --  110.12 -61.00 -30.00   52
 21  ω     35.00  96.00   0.50    7.50    --  110.12 -74.00 -65.00  122
 22  ω     36.00  62.00   0.50    7.50    --  110.12 -61.00 -60.00   52
 23  ω     36.00  71.00   0.50    7.50    --  110.12 -61.00-180.00   70
 24  ω     36.00  95.00   0.50    7.50    --  110.12 -77.00 150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0507434000
_diffrn_orient_matrix_UB_12      -0.0329955000
_diffrn_orient_matrix_UB_13      0.0699330000
_diffrn_orient_matrix_UB_21      -0.0796937000
_diffrn_orient_matrix_UB_22      0.0642198000
_diffrn_orient_matrix_UB_23      -0.0012689000
_diffrn_orient_matrix_UB_31      -0.0704517000
_diffrn_orient_matrix_UB_32      -0.0488746000
_diffrn_orient_matrix_UB_33      -0.0488209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7103
_reflns_number_total             7375
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 2966 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.029
_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)+(0.0657P)²+7.5595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1004
_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) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 H9A-H4
 2.15 with sigma of 0.01
 Dy2-H7
 2.872743 with sigma of 0.02
 C26-H7
 1.862333 with sigma of 0.02
3. Rigid bond restraints
 C26, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O6, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26) = Uanis(C25)
Uanis(O8) = Uanis(O7)
Uanis(C25) = Uanis(C21)
Uanis(C17) = Uanis(C21) = Uanis(C19)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3A), N4(H4A), C2(H2), C8(H8), C4(H4B), C10(H10), C24(H24), C17(H17),
 C3(H3B), C22(H22), C18(H18), C9(H9), C15(H15), C23(H23)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O9(H9A), O10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy2 Dy 1.14873(4) 0.63376(3) 0.43773(3) 0.01919(13) Uani 1 1 d D . . . .
Dy1 Dy -0.10215(4) 0.54448(3) 0.38056(3) 0.02328(14) Uani 1 1 d . . . . .
Cl3 Cl 1.09594(15) 0.71243(11) 0.55885(11) 0.0263(4) Uani 1 1 d . . . . .
Cl2 Cl -0.12403(18) 0.58388(12) 0.24219(12) 0.0333(5) Uani 1 1 d . . . . .
Cl1 Cl -0.1072(2) 0.51392(14) 0.52310(13) 0.0376(5) Uani 1 1 d . . . . .
Cl4 Cl 0.6262(2) 0.23290(17) 0.25273(17) 0.0521(7) Uani 1 1 d . . . . .
O5 O 0.7247(4) 0.5873(3) 0.4010(4) 0.0260(13) Uani 1 1 d . . . . .
O1 O -0.0213(4) 0.6577(3) 0.4006(3) 0.0210(11) Uani 1 1 d . . . . .
O2 O 0.3176(4) 0.5822(3) 0.4643(3) 0.0252(13) Uani 1 1 d . . . . .
O7 O 1.2129(6) 0.6316(4) 0.3149(4) 0.0393(11) Uani 1 1 d D U . . .
H7 H 1.255(8) 0.666(5) 0.303(2) 0.059 Uiso 1 1 d D U . . .
O6 O 1.0755(4) 0.5256(3) 0.3840(4) 0.0261(12) Uani 1 1 d . U . . .
N1 N 0.1204(5) 0.7665(4) 0.3945(4) 0.0198(14) Uani 1 1 d . . . . .
O3 O 0.4981(6) 0.5129(4) 0.4937(4) 0.0380(16) Uani 1 1 d . . . . .
H3 H 0.478257 0.481075 0.462236 0.057 Uiso 1 1 calc R U . . .
N3 N 0.3950(6) 0.6947(4) 0.4488(4) 0.0255(14) Uani 1 1 d . . . . .
H3A H 0.450253 0.723089 0.450615 0.031 Uiso 1 1 calc R U . . .
N2 N 0.3000(5) 0.7240(4) 0.4344(4) 0.0218(14) Uani 1 1 d . . . . .
O4 O 0.4723(5) 0.5407(4) 0.3382(4) 0.0377(16) Uani 1 1 d . . . . .
H4 H 0.474449 0.554580 0.293757 0.057 Uiso 1 1 calc DR U . . .
N6 N 0.9468(6) 0.4154(4) 0.3479(4) 0.0223(14) Uani 1 1 d . . . . .
O8 O 1.1351(6) 0.5388(4) 0.5315(4) 0.0393(11) Uani 1 1 d . U . . .
C20 C 1.0478(7) 0.3970(5) 0.3509(5) 0.0238(17) Uani 1 1 d . . . . .
N5 N 0.7564(6) 0.4533(4) 0.3494(4) 0.0268(15) Uani 1 1 d . . . . .
C6 C 0.0235(6) 0.7859(5) 0.3780(4) 0.0206(16) Uani 1 1 d . . . . .
C12 C 0.5038(6) 0.5838(5) 0.4610(5) 0.0276(19) Uani 1 1 d . . . . .
H12 H 0.549995 0.616478 0.491402 0.033 Uiso 1 1 calc R U . . .
N4 N 0.6588(6) 0.4809(4) 0.3511(5) 0.0327(17) Uani 1 1 d . . . . .
H4A H 0.606066 0.454706 0.335029 0.039 Uiso 1 1 calc R U . . .
C19 C 1.0848(9) 0.3237(6) 0.3338(6) 0.0390(10) Uani 1 1 d . . . . .
C7 C 0.1926(7) 0.8200(5) 0.3939(5) 0.0250(17) Uani 1 1 d . . . . .
C2 C -0.1536(7) 0.7471(5) 0.3696(4) 0.0233(16) Uani 1 1 d . . . . .
H2 H -0.205739 0.709837 0.373660 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1731(6) 0.8957(4) 0.3733(5) 0.0218(17) Uani 1 1 d . . . . .
H8 H 0.227167 0.931587 0.371170 0.026 Uiso 1 1 calc R U . . .
C4 C -0.1082(8) 0.8787(5) 0.3442(5) 0.0270(18) Uani 1 1 d . . . . .
H4B H -0.128154 0.928502 0.330718 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2940(6) 0.7934(4) 0.4149(5) 0.0220(17) Uani 1 1 d . . . . .
H10 H 0.352077 0.825678 0.414035 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3981(7) 0.6191(5) 0.4599(4) 0.0234(17) Uani 1 1 d . . . . .
C5 C -0.0043(7) 0.8618(5) 0.3583(4) 0.0216(16) Uani 1 1 d . . . . .
O9 O 0.5039(7) 0.5984(6) 0.2048(5) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.469395 0.638419 0.207655 0.090 Uiso 1 1 calc DR U . . .
C24 C 1.1914(8) 0.3096(5) 0.3372(5) 0.032(2) Uani 1 1 d . . . . .
H24 H 1.217960 0.260754 0.326607 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9087(9) 0.2878(6) 0.3100(6) 0.0390(10) Uani 1 1 d . . . . .
H17 H 0.858735 0.251306 0.296466 0.047 Uiso 1 1 calc R U . . .
O10 O 0.5166(8) 0.3784(6) 0.2948(8) 0.080(4) Uani 1 1 d . U . . .
H10A H 0.557572 0.343088 0.285306 0.121 Uiso 1 1 calc R U . . .
C3 C -0.1790(7) 0.8228(5) 0.3500(5) 0.0276(19) Uani 1 1 d . . . . .
H3B H -0.248637 0.834816 0.340519 0.033 Uiso 1 1 calc R U . . .
C21 C 1.1156(8) 0.4576(6) 0.3706(6) 0.0390(10) Uani 1 1 d . U . . .
C16 C 0.8795(7) 0.3618(5) 0.3283(5) 0.0266(18) Uani 1 1 d . . . . .
C1 C -0.0528(6) 0.7281(4) 0.3827(5) 0.0186(15) Uani 1 1 d . . . . .
C22 C 1.2178(8) 0.4409(6) 0.3724(6) 0.034(2) Uani 1 1 d . . . . .
H22 H 1.264856 0.479713 0.385016 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0106(7) 0.2686(5) 0.3119(5) 0.0281(18) Uani 1 1 d . . . . .
H18 H 1.031699 0.218988 0.298746 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0759(7) 0.9164(5) 0.3565(5) 0.0252(18) Uani 1 1 d . . . . .
H9 H 0.061319 0.967312 0.343411 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7713(7) 0.3856(5) 0.3286(5) 0.0282(19) Uani 1 1 d . . . . .
H15 H 0.717208 0.352849 0.314377 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6493(7) 0.5506(5) 0.3789(5) 0.0289(18) Uani 1 1 d . . . . .
C13 C 0.5422(7) 0.5840(5) 0.3803(5) 0.0290(19) Uani 1 1 d . . . . .
H13 H 0.543979 0.637040 0.361146 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2556(7) 0.3680(6) 0.3562(6) 0.035(2) Uani 1 1 d . . . . .
H23 H 1.327232 0.359120 0.358526 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1876(8) 0.5900(6) 0.2513(6) 0.0390(10) Uani 1 1 d D U . . .
H26A H 1.210960 0.617324 0.207182 0.058 Uiso 1 1 calc R U . . .
H26B H 1.113225 0.583353 0.248915 0.058 Uiso 1 1 calc R U . . .
H26C H 1.220777 0.540367 0.253356 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6069(12) 0.6166(11) 0.1904(8) 0.073(4) Uani 1 1 d . . . . .
H28A H 0.611497 0.645131 0.143941 0.110 Uiso 1 1 calc R U . . .
H28B H 0.646935 0.569896 0.186071 0.110 Uiso 1 1 calc R U . . .
H28C H 0.633995 0.647338 0.231048 0.110 Uiso 1 1 calc R U . . .
C27 C 0.4668(13) 0.4030(11) 0.2265(9) 0.080(5) Uani 1 1 d . . . . .
H27A H 0.450494 0.358767 0.195987 0.121 Uiso 1 1 calc R U . . .
H27B H 0.512907 0.436601 0.199032 0.121 Uiso 1 1 calc R U . . .
H27C H 0.403696 0.430244 0.238569 0.121 Uiso 1 1 calc R U . . .
C25 C 1.1763(8) 0.5131(6) 0.5877(6) 0.0390(10) Uani 1 1 d . U . . .
H25A H 1.131445 0.475155 0.610413 0.058 Uiso 1 1 calc R U . . .
H25B H 1.188516 0.554213 0.623065 0.058 Uiso 1 1 calc R U . . .
H25C H 1.241567 0.489522 0.574368 0.058 Uiso 1 1 calc R U . . .


_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
Dy2 Dy1 3.7835(7) 1_655 ?
Dy2 Cl3 2.682(2) . ?
Dy2 O1 2.360(6) 1_655 ?
Dy2 O2 2.436(6) 1_655 ?
Dy2 O7 2.371(7) . ?
Dy2 O6 2.347(6) . ?
Dy2 N1 2.499(7) 1_655 ?
Dy2 N2 2.542(7) 1_655 ?
Dy2 O8 2.391(7) . ?
Dy1 Cl2 2.609(2) . ?
Dy1 Cl1 2.630(2) . ?
Dy1 O5 2.415(6) 1_455 ?
Dy1 O1 2.292(5) . ?
Dy1 O6 2.347(6) 1_455 ?
Dy1 N6 2.442(7) 1_455 ?
Dy1 N5 2.517(8) 1_455 ?
O5 C14 1.245(11) . ?
O1 C1 1.350(10) . ?
O2 C11 1.240(11) . ?
O7 H7 0.851(13) . ?
O7 C26 1.403(13) . ?
O6 C21 1.333(12) . ?
N1 C6 1.347(11) . ?
N1 C7 1.337(11) . ?
O3 H3 0.8400 . ?
O3 C12 1.387(12) . ?
N3 H3A 0.8800 . ?
N3 N2 1.371(10) . ?
N3 C11 1.352(12) . ?
N2 C10 1.279(11) . ?
O4 H4 0.8400 . ?
O4 C13 1.414(11) . ?
N6 C20 1.361(12) . ?
N6 C16 1.340(12) . ?
O8 C25 1.235(13) . ?
C20 C19 1.417(14) . ?
C20 C21 1.435(14) . ?
N5 N4 1.366(11) . ?
N5 C15 1.268(12) . ?
C6 C5 1.434(12) . ?
C6 C1 1.430(11) . ?
C12 H12 1.0000 . ?
C12 C11 1.516(12) . ?
C12 C13 1.541(13) . ?
N4 H4A 0.8800 . ?
N4 C14 1.335(12) . ?
C19 C24 1.418(15) . ?
C19 C18 1.429(15) . ?
C7 C8 1.413(12) . ?
C7 C10 1.456(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(12) . ?
C2 C1 1.381(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(13) . ?
C4 H4B 0.9500 . ?
C4 C5 1.413(13) . ?
C4 C3 1.358(14) . ?
C10 H10 0.9500 . ?
C5 C9 1.425(12) . ?
O9 H9A 0.8400 . ?
O9 C28 1.409(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.403(14) . ?
C17 C18 1.375(15) . ?
O10 H10A 0.8400 . ?
O10 C27 1.46(2) . ?
C3 H3B 0.9500 . ?
C21 C22 1.369(15) . ?
C16 C15 1.475(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(14) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C14 C13 1.521(13) . ?
C13 H13 1.0000 . ?
C23 H23 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
Cl3 Dy2 Dy1 102.45(5) . 1_655 ?
O1 Dy2 Dy1 34.98(13) 1_655 1_655 ?
O1 Dy2 Cl3 84.05(15) 1_655 . ?
O1 Dy2 O2 167.59(19) 1_655 1_655 ?
O1 Dy2 O7 94.0(2) 1_655 . ?
O1 Dy2 N1 66.6(2) 1_655 1_655 ?
O1 Dy2 N2 127.9(2) 1_655 1_655 ?
O1 Dy2 O8 104.9(2) 1_655 . ?
O2 Dy2 Dy1 133.13(14) 1_655 1_655 ?
O2 Dy2 Cl3 105.46(15) 1_655 . ?
O2 Dy2 N1 123.1(2) 1_655 1_655 ?
O2 Dy2 N2 62.2(2) 1_655 1_655 ?
O7 Dy2 Dy1 92.6(2) . 1_655 ?
O7 Dy2 Cl3 149.53(18) . . ?
O7 Dy2 O2 81.8(2) . 1_655 ?
O7 Dy2 N1 77.0(2) . 1_655 ?
O7 Dy2 N2 73.3(3) . 1_655 ?
O7 Dy2 O8 132.6(2) . . ?
O6 Dy2 Dy1 36.30(13) . 1_655 ?
O6 Dy2 Cl3 130.85(16) . . ?
O6 Dy2 O1 69.17(19) . 1_655 ?
O6 Dy2 O2 98.4(2) . 1_655 ?
O6 Dy2 O7 75.2(2) . . ?
O6 Dy2 N1 125.1(2) . 1_655 ?
O6 Dy2 N2 145.0(2) . 1_655 ?
O6 Dy2 O8 72.0(2) . . ?
N1 Dy2 Dy1 100.23(16) 1_655 1_655 ?
N1 Dy2 Cl3 74.32(15) 1_655 . ?
N1 Dy2 N2 61.3(2) 1_655 1_655 ?
N2 Dy2 Dy1 158.43(16) 1_655 1_655 ?
N2 Dy2 Cl3 83.92(16) 1_655 . ?
O8 Dy2 Dy1 80.54(19) . 1_655 ?
O8 Dy2 Cl3 76.55(18) . . ?
O8 Dy2 O2 70.5(2) . 1_655 ?
O8 Dy2 N1 150.3(2) . 1_655 ?
O8 Dy2 N2 121.0(3) . 1_655 ?
Cl2 Dy1 Dy2 104.18(5) . 1_455 ?
Cl2 Dy1 Cl1 171.41(8) . . ?
Cl1 Dy1 Dy2 80.83(6) . 1_455 ?
O5 Dy1 Dy2 129.82(14) 1_455 1_455 ?
O5 Dy1 Cl2 87.69(16) 1_455 . ?
O5 Dy1 Cl1 83.76(16) 1_455 . ?
O5 Dy1 N6 125.1(2) 1_455 1_455 ?
O5 Dy1 N5 63.0(2) 1_455 1_455 ?
O1 Dy1 Dy2 36.18(14) . 1_455 ?
O1 Dy1 Cl2 88.21(15) . . ?
O1 Dy1 Cl1 92.09(15) . . ?
O1 Dy1 O5 97.8(2) . 1_455 ?
O1 Dy1 O6 70.32(19) . 1_455 ?
O1 Dy1 N6 137.1(2) . 1_455 ?
O1 Dy1 N5 159.0(2) . 1_455 ?
O6 Dy1 Dy2 36.30(14) 1_455 1_455 ?
O6 Dy1 Cl2 99.91(17) 1_455 . ?
O6 Dy1 Cl1 88.26(18) 1_455 . ?
O6 Dy1 O5 165.4(2) 1_455 1_455 ?
O6 Dy1 N6 67.3(2) 1_455 1_455 ?
O6 Dy1 N5 130.0(2) 1_455 1_455 ?
N6 Dy1 Dy2 103.19(18) 1_455 1_455 ?
N6 Dy1 Cl2 92.69(17) 1_455 . ?
N6 Dy1 Cl1 92.93(17) 1_455 . ?
N6 Dy1 N5 62.6(2) 1_455 1_455 ?
N5 Dy1 Dy2 164.83(17) 1_455 1_455 ?
N5 Dy1 Cl2 82.90(18) 1_455 . ?
N5 Dy1 Cl1 93.93(19) 1_455 . ?
C14 O5 Dy1 122.0(5) . 1_655 ?
Dy1 O1 Dy2 108.8(2) . 1_455 ?
C1 O1 Dy2 121.4(5) . 1_455 ?
C1 O1 Dy1 128.7(5) . . ?
C11 O2 Dy2 124.1(5) . 1_455 ?
Dy2 O7 H7 118(2) . . ?
C26 O7 Dy2 133.6(6) . . ?
C26 O7 H7 108(2) . . ?
Dy2 O6 Dy1 107.4(2) . 1_655 ?
C21 O6 Dy2 130.5(6) . . ?
C21 O6 Dy1 120.8(6) . 1_655 ?
C6 N1 Dy2 116.7(5) . 1_455 ?
C7 N1 Dy2 124.2(6) . 1_455 ?
C7 N1 C6 118.8(7) . . ?
C12 O3 H3 109.5 . . ?
N2 N3 H3A 122.3 . . ?
C11 N3 H3A 122.3 . . ?
C11 N3 N2 115.4(7) . . ?
N3 N2 Dy2 117.6(5) . 1_455 ?
C10 N2 Dy2 124.1(6) . 1_455 ?
C10 N2 N3 118.1(7) . . ?
C13 O4 H4 109.5 . . ?
C20 N6 Dy1 117.9(6) . 1_655 ?
C16 N6 Dy1 123.4(6) . 1_655 ?
C16 N6 C20 118.7(8) . . ?
C25 O8 Dy2 143.8(7) . . ?
N6 C20 C19 122.7(8) . . ?
N6 C20 C21 115.5(8) . . ?
C19 C20 C21 121.8(9) . . ?
N4 N5 Dy1 116.9(5) . 1_655 ?
C15 N5 Dy1 123.8(6) . 1_655 ?
C15 N5 N4 119.2(8) . . ?
N1 C6 C5 122.2(7) . . ?
N1 C6 C1 117.4(7) . . ?
C1 C6 C5 120.4(7) . . ?
O3 C12 H12 108.7 . . ?
O3 C12 C11 109.2(7) . . ?
O3 C12 C13 114.9(8) . . ?
C11 C12 H12 108.7 . . ?
C11 C12 C13 106.5(7) . . ?
C13 C12 H12 108.7 . . ?
N5 N4 H4A 122.4 . . ?
C14 N4 N5 115.1(8) . . ?
C14 N4 H4A 122.4 . . ?
C20 C19 C24 119.1(10) . . ?
C20 C19 C18 116.8(9) . . ?
C24 C19 C18 124.0(10) . . ?
N1 C7 C8 123.1(8) . . ?
N1 C7 C10 114.4(7) . . ?
C8 C7 C10 122.6(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(8) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(8) . . ?
C9 C8 H8 120.6 . . ?
C5 C4 H4B 120.4 . . ?
C3 C4 H4B 120.4 . . ?
C3 C4 C5 119.2(8) . . ?
N2 C10 C7 115.9(7) . . ?
N2 C10 H10 122.0 . . ?
C7 C10 H10 122.0 . . ?
O2 C11 N3 120.2(8) . . ?
O2 C11 C12 123.8(8) . . ?
N3 C11 C12 115.8(8) . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 C9 124.1(8) . . ?
C9 C5 C6 116.9(8) . . ?
C28 O9 H9A 109.5 . . ?
C19 C24 H24 120.7 . . ?
C23 C24 C19 118.7(9) . . ?
C23 C24 H24 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.2(10) . . ?
C27 O10 H10A 109.5 . . ?
C2 C3 H3B 118.5 . . ?
C4 C3 C2 122.9(8) . . ?
C4 C3 H3B 118.5 . . ?
O6 C21 C20 118.4(9) . . ?
O6 C21 C22 125.1(10) . . ?
C22 C21 C20 116.5(9) . . ?
N6 C16 C17 122.8(9) . . ?
N6 C16 C15 115.3(8) . . ?
C17 C16 C15 121.8(8) . . ?
O1 C1 C6 117.4(7) . . ?
O1 C1 C2 123.8(7) . . ?
C2 C1 C6 118.8(7) . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(10) . . ?
C23 C22 H22 118.8 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(9) . . ?
C17 C18 H18 120.1 . . ?
C8 C9 C5 120.2(8) . . ?
C8 C9 H9 119.9 . . ?
C5 C9 H9 119.9 . . ?
N5 C15 C16 114.7(8) . . ?
N5 C15 H15 122.7 . . ?
C16 C15 H15 122.7 . . ?
O5 C14 N4 121.8(8) . . ?
O5 C14 C13 121.4(7) . . ?
N4 C14 C13 116.7(8) . . ?
O4 C13 C12 107.2(8) . . ?
O4 C13 C14 112.1(7) . . ?
O4 C13 H13 109.7 . . ?
C12 C13 H13 109.7 . . ?
C14 C13 C12 108.4(8) . . ?
C14 C13 H13 109.7 . . ?
C24 C23 C22 121.5(9) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C28 H28A 109.5 . . ?
O9 C28 H28B 109.5 . . ?
O9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C27 H27A 109.5 . . ?
O10 C27 H27B 109.5 . . ?
O10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
Dy2 O1 C1 C6 7.7(9) 1_455 . . . ?
Dy2 O1 C1 C2 -171.6(6) 1_455 . . . ?
Dy2 O2 C11 N3 8.7(11) 1_455 . . . ?
Dy2 O2 C11 C12 -167.0(6) 1_455 . . . ?
Dy2 O6 C21 C20 167.5(6) . . . . ?
Dy2 O6 C21 C22 -14.0(15) . . . . ?
Dy2 N1 C6 C5 174.9(6) 1_455 . . . ?
Dy2 N1 C6 C1 -3.3(9) 1_455 . . . ?
Dy2 N1 C7 C8 -176.2(6) 1_455 . . . ?
Dy2 N1 C7 C10 5.0(10) 1_455 . . . ?
Dy2 N2 C10 C7 0.2(11) 1_455 . . . ?
Dy1 O5 C14 N4 8.7(13) 1_655 . . . ?
Dy1 O5 C14 C13 -169.5(7) 1_655 . . . ?
Dy1 O1 C1 C6 -159.4(5) . . . . ?
Dy1 O1 C1 C2 21.3(12) . . . . ?
Dy1 O6 C21 C20 2.5(12) 1_655 . . . ?
Dy1 O6 C21 C22 -179.0(8) 1_655 . . . ?
Dy1 N6 C20 C19 179.5(7) 1_655 . . . ?
Dy1 N6 C20 C21 -2.4(10) 1_655 . . . ?
Dy1 N6 C16 C17 -179.7(7) 1_655 . . . ?
Dy1 N6 C16 C15 -0.8(10) 1_655 . . . ?
Dy1 N5 N4 C14 -8.7(11) 1_655 . . . ?
Dy1 N5 C15 C16 3.7(12) 1_655 . . . ?
O5 C14 C13 O4 166.7(9) . . . . ?
O5 C14 C13 C12 -75.1(11) . . . . ?
O6 C21 C22 C23 -178.8(10) . . . . ?
N1 C6 C5 C4 -177.8(7) . . . . ?
N1 C6 C5 C9 0.5(11) . . . . ?
N1 C6 C1 O1 -2.5(11) . . . . ?
N1 C6 C1 C2 176.8(8) . . . . ?
N1 C7 C8 C9 3.1(13) . . . . ?
N1 C7 C10 N2 -3.2(11) . . . . ?
O3 C12 C11 O2 -21.5(12) . . . . ?
O3 C12 C11 N3 162.6(7) . . . . ?
O3 C12 C13 O4 61.0(9) . . . . ?
O3 C12 C13 C14 -60.2(9) . . . . ?
N3 N2 C10 C7 174.7(7) . . . . ?
N2 N3 C11 O2 -7.4(11) . . . . ?
N2 N3 C11 C12 168.7(7) . . . . ?
N6 C20 C19 C24 179.0(9) . . . . ?
N6 C20 C19 C18 0.7(14) . . . . ?
N6 C20 C21 O6 0.0(13) . . . . ?
N6 C20 C21 C22 -178.6(9) . . . . ?
N6 C16 C15 N5 -1.8(12) . . . . ?
C20 N6 C16 C17 -0.7(13) . . . . ?
C20 N6 C16 C15 178.2(8) . . . . ?
C20 C19 C24 C23 -0.8(15) . . . . ?
C20 C19 C18 C17 -1.5(14) . . . . ?
C20 C21 C22 C23 -0.2(16) . . . . ?
N5 N4 C14 O5 0.5(14) . . . . ?
N5 N4 C14 C13 178.8(8) . . . . ?
C6 N1 C7 C8 -3.0(12) . . . . ?
C6 N1 C7 C10 178.2(7) . . . . ?
C6 C5 C9 C8 -0.4(12) . . . . ?
N4 N5 C15 C16 179.5(8) . . . . ?
N4 C14 C13 O4 -11.6(13) . . . . ?
N4 C14 C13 C12 106.6(9) . . . . ?
C19 C20 C21 O6 178.2(9) . . . . ?
C19 C20 C21 C22 -0.4(14) . . . . ?
C19 C24 C23 C22 0.2(16) . . . . ?
C7 N1 C6 C5 1.2(11) . . . . ?
C7 N1 C6 C1 -177.0(7) . . . . ?
C7 C8 C9 C5 -1.2(12) . . . . ?
C8 C7 C10 N2 178.0(8) . . . . ?
C4 C5 C9 C8 177.8(8) . . . . ?
C10 C7 C8 C9 -178.2(8) . . . . ?
C11 N3 N2 Dy2 3.0(9) . . . 1_455 ?
C11 N3 N2 C10 -171.9(7) . . . . ?
C11 C12 C13 O4 -60.0(9) . . . . ?
C11 C12 C13 C14 178.8(7) . . . . ?
C5 C6 C1 O1 179.3(7) . . . . ?
C5 C6 C1 C2 -1.4(12) . . . . ?
C5 C4 C3 C2 -0.3(14) . . . . ?
C24 C19 C18 C17 -179.7(10) . . . . ?
C17 C16 C15 N5 177.1(9) . . . . ?
C3 C2 C1 O1 -179.1(7) . . . . ?
C3 C2 C1 C6 1.6(12) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C3 C4 C5 C9 -177.7(8) . . . . ?
C21 C20 C19 C24 1.0(15) . . . . ?
C21 C20 C19 C18 -177.4(9) . . . . ?
C21 C22 C23 C24 0.4(17) . . . . ?
C16 N6 C20 C19 0.4(13) . . . . ?
C16 N6 C20 C21 178.6(8) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C1 C6 C5 C4 0.4(12) . . . . ?
C1 C6 C5 C9 178.7(7) . . . . ?
C1 C2 C3 C4 -0.8(14) . . . . ?
C18 C19 C24 C23 177.4(10) . . . . ?
C18 C17 C16 N6 -0.1(14) . . . . ?
C18 C17 C16 C15 -178.9(9) . . . . ?
C15 N5 N4 C14 175.2(9) . . . . ?
C13 C12 C11 O2 103.1(9) . . . . ?
C13 C12 C11 N3 -72.7(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 230 electrons were 
found in a volume of 752Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CH3OH] per Asymmetric Unit 
which account for 216 electrons 
per unit cell.
;
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 -0.028 0.250 0.500 376 115 '6 CH3OH'
2 -0.005 0.750 0.000 376 115 '6 CH3OH'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.745
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lfp-lbf-120416_sq
_database_code_depnum_ccdc_archive 'CCDC 2306784'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_lfp-lbf-120416_sq   
;
PROBLEM: _ALERT_1_B The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check. 
RESPONSE:  TThe value of flack is 0.11(2), which indicated this crystal is 
inversion twin.
;
# Added during the CSD deposition process: Wednesday May 04 2023 11:10 AM
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C27 H30 Cl3 Dy2 N6 O9, Cl, 4(C H4 O), 0.5[CH3OH], 1[CH3OH], 0.5[CH3OH]'
_chemical_formula_sum            'C33 H54 Cl4 Dy2 N6 O15'
_chemical_formula_weight         1241.62
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H60 Cl32 Dy8 N88 O56 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.47640(10)
_cell_length_b                   14.86660(10)
_cell_length_c                   24.0565(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4819.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22705
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.1440
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   0.163
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    19.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32245
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.836
_diffrn_reflns_theta_min         3.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  31.00   0.50    1.00    --  -43.30  61.00 -73.00  194
  2  ω    -49.00 -24.00   0.50    2.60    --  -90.25  45.00  90.00   50
  3  ω    -41.00 -15.00   0.50    2.60    --  -90.25  45.00  60.00   52
  4  ω    -44.00 -18.00   0.50    2.60    --  -90.25  45.00 120.00   52
  5  ω   -116.00 -22.00   0.50    1.00    --  -43.30 -61.00 147.00  188
  6  ω     -6.00  19.00   0.50    1.00    --   43.30 -61.00 147.00   50
  7  ω     35.00  61.00   0.50    2.60    --  109.26 -61.00 147.00   52
  8  ω     35.00  71.00   0.50    2.60    --  109.26 -61.00  90.00   72
  9  ω     40.00  70.00   0.50    2.60    --  109.26 -61.00  60.00   60
 10  ω     58.00 105.00   0.50    2.60    --  109.26 -94.00 120.00   94
 11  ω     80.00 105.00   0.50    2.60    --  109.26-125.00   0.00   50
 12  ω     73.00 104.00   0.50    2.60    --  109.26 -94.00 -60.00   62
 13  ω     34.00  96.00   0.50    1.00    --   43.30-125.00   0.00  124
 14  ω     37.00  73.00   0.50    2.60    --  109.26-125.00   0.00   72
 15  ω     45.00 108.00   0.50    2.60    --  109.26-125.00  60.00  126
 16  ω     41.00 104.00   0.50    2.60    --  109.26 -94.00 150.00  126
 17  ω     37.00  70.00   0.50    2.60    --  109.26 -61.00  30.00   66
 18  ω     35.00  64.00   0.50    2.60    --  109.26 -61.00 -30.00   58
 19  ω     86.00 176.00   0.50    2.60    --  109.26  30.00   0.00  180
 20  ω    133.00 174.00   0.50    2.60    --  109.26  61.00 -73.00   82
 21  ω    104.00 130.00   0.50    2.60    --  109.26  61.00 -73.00   52
 22  ω    109.00 174.00   0.50    2.60    --  109.26  30.00-120.00  130
 23  ω     40.00  70.00   0.50    2.60    --  109.26 -61.00-180.00   60
 24  ω     38.00  63.00   0.50    2.60    --  109.26 -61.00-150.00   50
 25  ω    -71.00 -22.00   0.50    2.60    --  -90.25  61.00 -73.00   98
 26  ω   -160.00-123.00   0.50    2.60    --  -90.25 -61.00 147.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251638000
_diffrn_orient_matrix_UB_12      -0.0816818000
_diffrn_orient_matrix_UB_13      0.0366764000
_diffrn_orient_matrix_UB_21      0.1028059000
_diffrn_orient_matrix_UB_22      0.0063985000
_diffrn_orient_matrix_UB_23      0.0276347000
_diffrn_orient_matrix_UB_31      -0.0430388000
_diffrn_orient_matrix_UB_32      0.0634893000
_diffrn_orient_matrix_UB_33      0.0446588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                9536
_reflns_number_total             9704
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 
;
 Flack x determined using 3936 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9704
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.115
_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)+(0.0484P)²+28.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1138
_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) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 H8-H10a
 2.15 with sigma of 0.01
 Dy1-H7
 2.937275 with sigma of 0.02
 Dy2-H8
 2.879469 with sigma of 0.02
 C25-H8
 1.895714 with sigma of 0.02
 C27-H7
 1.914606 with sigma of 0.02
 C26-H9
 1.869564 with sigma of 0.02
 Dy2-H9
 2.904827 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C20)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3a), C15(H15), N4(H4a), C10(H10), C7(H7a), C18(H18), C8(H8a), C22(H22),
 C17(H17), C4(H4b), C2(H2), C23(H23), C24(H24), C3(H3b)
4.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C25(H25a,H25b,H25c), C29(H29a,H29b,
 H29c), C01J(H01a,H01b,H01c), C26(H26a,H26b,H26c), C30(H30a,H30b,H30c)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O13(H13a), O11(H11), O10(H10a), O12(H12a)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.60524(3) 0.49371(3) 0.54321(2) 0.01483(13) Uani 1 1 d D . . . .
Dy2 Dy 0.81942(3) 0.51629(3) 0.43749(2) 0.01458(13) Uani 1 1 d D . . . .
Cl1 Cl 0.67498(15) 0.65746(13) 0.56740(9) 0.0185(4) Uani 1 1 d . . . . .
Cl3 Cl 0.75155(16) 0.67933(14) 0.41050(9) 0.0220(4) Uani 1 1 d . . . . .
Cl2 Cl 0.45143(18) 0.38332(17) 0.51407(12) 0.0328(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5751(2) 0.23174(18) 0.67195(13) 0.0385(6) Uani 1 1 d . . . . .
O6 O 0.6487(4) 0.4960(4) 0.4492(2) 0.0176(12) Uani 1 1 d . . . . .
O3 O 0.4804(5) 0.3777(5) 0.7422(3) 0.0234(14) Uani 1 1 d . . . . .
H3 H 0.496266 0.341370 0.717003 0.035 Uiso 1 1 calc R U . . .
O5 O 0.5941(4) 0.4851(4) 0.6438(2) 0.0187(12) Uani 1 1 d . . . . .
O2 O 0.6406(4) 0.4882(5) 0.8384(2) 0.0200(12) Uani 1 1 d . . . . .
O4 O 0.4487(5) 0.5608(5) 0.7577(3) 0.0258(15) Uani 1 1 d . . . . .
H4 H 0.455511 0.614440 0.768006 0.039 Uiso 1 1 calc R U . . .
O1 O 0.7206(4) 0.5211(4) 1.0296(2) 0.0161(12) Uani 1 1 d . . . . .
O9 O 0.9628(5) 0.4266(4) 0.4431(3) 0.0287(15) Uani 1 1 d D . . . .
H9 H 1.0202(13) 0.450(3) 0.437(4) 0.043 Uiso 1 1 d D U . . .
N1 N 0.5734(5) 0.4101(5) 1.0079(3) 0.0159(14) Uani 1 1 d . . . . .
N3 N 0.5201(6) 0.3830(5) 0.8476(3) 0.0177(15) Uani 1 1 d . . . . .
H3A H 0.475711 0.346890 0.832750 0.021 Uiso 1 1 calc R U . . .
O8 O 0.7710(5) 0.3690(5) 0.4081(3) 0.0290(15) Uani 1 1 d D . . . .
H8 H 0.722(5) 0.346(3) 0.426(3) 0.043 Uiso 1 1 d D U . . .
C9 C 0.4992(7) 0.3554(6) 0.9958(4) 0.0173(17) Uani 1 1 d . . . . .
C15 C 0.4006(7) 0.6267(6) 0.5650(4) 0.0221(18) Uani 1 1 d . . . . .
H15 H 0.351376 0.660371 0.584103 0.026 Uiso 1 1 calc R U . . .
O7 O 0.6505(5) 0.3433(4) 0.5729(3) 0.0250(15) Uani 1 1 d D . . . .
H7 H 0.613(5) 0.316(3) 0.596(4) 0.038 Uiso 1 1 d D U . . .
N2 N 0.5358(5) 0.3891(5) 0.9039(3) 0.0163(14) Uani 1 1 d . . . . .
N5 N 0.4618(5) 0.5750(5) 0.5911(3) 0.0180(15) Uani 1 1 d . . . . .
N6 N 0.4901(5) 0.5848(5) 0.4853(3) 0.0160(14) Uani 1 1 d . . . . .
N4 N 0.4584(6) 0.5718(6) 0.6484(3) 0.0223(16) Uani 1 1 d . . . . .
H4A H 0.411496 0.598079 0.668015 0.027 Uiso 1 1 calc R U . . .
O13 O 0.3865(7) 0.2389(6) 0.8195(3) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.366990 0.215159 0.849223 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5787(6) 0.4372(6) 0.8172(3) 0.0138(16) Uani 1 1 d . . . . .
C10 C 0.4820(6) 0.3415(6) 0.9364(4) 0.0161(16) Uani 1 1 d . . . . .
H10 H 0.434217 0.299963 0.922865 0.019 Uiso 1 1 calc R U . . .
C20 C 0.5011(6) 0.5785(6) 0.4291(4) 0.0170(12) Uani 1 1 d . . . . .
C12 C 0.5621(7) 0.4342(6) 0.7544(3) 0.0183(18) Uani 1 1 d . . . . .
H12 H 0.623039 0.411352 0.735361 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5309(6) 0.5265(6) 0.6710(4) 0.0186(17) Uani 1 1 d . . . . .
C7 C 0.4531(7) 0.3366(7) 1.0907(4) 0.024(2) Uani 1 1 d . . . . .
H7A H 0.413114 0.310254 1.118898 0.028 Uiso 1 1 calc R U . . .
O11 O 1.1461(6) 0.4867(8) 0.4258(4) 0.057(3) Uani 1 1 d . . . . .
H11 H 1.178332 0.472029 0.454249 0.085 Uiso 1 1 calc R U . . .
C18 C 0.3566(7) 0.6730(7) 0.4143(4) 0.024(2) Uani 1 1 d . . . . .
H18 H 0.312571 0.704516 0.390310 0.029 Uiso 1 1 calc R U . . .
O10 O 0.5861(7) 0.2924(6) 0.4219(4) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.563936 0.339522 0.436549 0.078 Uiso 1 1 calc DR U . . .
C1 C 0.6649(6) 0.4967(6) 1.0726(3) 0.0188(17) Uani 1 1 d . . . . .
C6 C 0.5874(7) 0.4327(6) 1.0626(4) 0.0193(17) Uani 1 1 d . . . . .
C16 C 0.4107(7) 0.6309(6) 0.5050(3) 0.0169(17) Uani 1 1 d . . . . .
C21 C 0.5839(6) 0.5267(6) 0.4110(4) 0.0170(12) Uani 1 1 d . . . . .
C8 C 0.4371(6) 0.3143(6) 1.0363(4) 0.0192(17) Uani 1 1 d . . . . .
H8A H 0.386582 0.272998 1.025985 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4358(7) 0.6208(7) 0.3917(4) 0.0216(19) Uani 1 1 d . . . . .
O12 O 1.2467(8) 0.4727(10) 0.5203(6) 0.078(4) Uani 1 1 d . . . . .
H12A H 1.304766 0.452650 0.517524 0.117 Uiso 1 1 calc R U . . .
C22 C 0.5921(7) 0.5121(8) 0.3537(3) 0.026(2) Uani 1 1 d . . . . .
H22 H 0.643832 0.475157 0.339610 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5388(7) 0.5295(6) 0.7347(3) 0.0207(19) Uani 1 1 d . . . . .
H13 H 0.593999 0.570768 0.745737 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3446(7) 0.6774(7) 0.4707(4) 0.0221(19) Uani 1 1 d . . . . .
H17 H 0.292062 0.711573 0.486318 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5499(8) 0.4259(8) 1.1614(4) 0.034(2) Uani 1 1 d . . . . .
H4B H 0.514890 0.400358 1.191797 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6770(7) 0.5263(7) 1.1263(4) 0.0245(19) Uani 1 1 d . . . . .
H2 H 0.723707 0.572470 1.134200 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5241(8) 0.5521(9) 0.3170(4) 0.035(3) Uani 1 1 d . . . . .
H23 H 0.531184 0.541140 0.278316 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4473(8) 0.6067(8) 0.3347(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.403540 0.633957 0.308761 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7230(9) 0.2793(7) 0.5514(5) 0.038(3) Uani 1 1 d D . . . .
H27A H 0.741180 0.295974 0.513350 0.057 Uiso 1 1 calc R U . . .
H27B H 0.694262 0.218765 0.551533 0.057 Uiso 1 1 calc R U . . .
H27C H 0.782340 0.280190 0.574983 0.057 Uiso 1 1 calc R U . . .
C28 C 1.2062(10) 0.4753(11) 0.3782(6) 0.055(4) Uani 1 1 d . . . . .
H28A H 1.188065 0.520274 0.350141 0.083 Uiso 1 1 calc R U . . .
H28B H 1.196107 0.414891 0.362942 0.083 Uiso 1 1 calc R U . . .
H28C H 1.276066 0.482983 0.388403 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5281(7) 0.3981(7) 1.1056(4) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.6197(7) 0.4879(9) 1.1701(4) 0.033(2) Uani 1 1 d . . . . .
H3B H 0.631665 0.507405 1.207085 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8176(11) 0.3011(9) 0.3756(7) 0.055(4) Uani 1 1 d D . . . .
H25A H 0.775308 0.286112 0.343784 0.083 Uiso 1 1 calc R U . . .
H25B H 0.827791 0.247257 0.398414 0.083 Uiso 1 1 calc R U . . .
H25C H 0.881858 0.323115 0.362215 0.083 Uiso 1 1 calc R U . . .
C29 C 1.2067(12) 0.4444(12) 0.5679(7) 0.062(4) Uani 1 1 d . . . . .
H29A H 1.196239 0.379261 0.566140 0.093 Uiso 1 1 calc R U . . .
H29B H 1.142966 0.474674 0.573760 0.093 Uiso 1 1 calc R U . . .
H29C H 1.251571 0.458552 0.598752 0.093 Uiso 1 1 calc R U . . .
C01J C 0.3078(10) 0.2474(9) 0.7834(5) 0.043(3) Uani 1 1 d . . . . .
H01A H 0.331896 0.244239 0.745061 0.064 Uiso 1 1 calc R U . . .
H01B H 0.275054 0.305461 0.789558 0.064 Uiso 1 1 calc R U . . .
H01C H 0.260295 0.198652 0.790037 0.064 Uiso 1 1 calc R U . . .
C26 C 0.9777(12) 0.3515(9) 0.4773(7) 0.055(4) Uani 1 1 d D . . . .
H26A H 1.026657 0.311428 0.460193 0.083 Uiso 1 1 calc R U . . .
H26B H 0.914872 0.319330 0.482104 0.083 Uiso 1 1 calc R U . . .
H26C H 1.002165 0.371400 0.513706 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5251(13) 0.2679(15) 0.3761(9) 0.080(6) Uani 1 1 d . . . . .
H30A H 0.567050 0.250765 0.344526 0.120 Uiso 1 1 calc R U . . .
H30B H 0.483399 0.319174 0.365554 0.120 Uiso 1 1 calc R U . . .
H30C H 0.482884 0.217044 0.386574 0.120 Uiso 1 1 calc R U . . .


_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
Dy1 Cl1 2.674(2) . ?
Dy1 Cl2 2.735(3) . ?
Dy1 O6 2.337(5) . ?
Dy1 O5 2.428(5) . ?
Dy1 O1 2.380(5) 2_664 ?
Dy1 O7 2.426(6) . ?
Dy1 N5 2.555(7) . ?
Dy1 N6 2.486(7) . ?
Dy2 Cl3 2.671(2) . ?
Dy2 O6 2.337(5) . ?
Dy2 O2 2.445(6) 2_664 ?
Dy2 O1 2.346(5) 2_664 ?
Dy2 O9 2.351(7) . ?
Dy2 N1 2.481(7) 2_664 ?
Dy2 O8 2.391(7) . ?
Dy2 N2 2.537(7) 2_664 ?
O6 C21 1.347(10) . ?
O3 H3 0.8400 . ?
O3 C12 1.415(11) . ?
O5 C14 1.239(10) . ?
O2 C11 1.237(10) . ?
O4 H4 0.8400 . ?
O4 C13 1.413(11) . ?
O1 C1 1.329(10) . ?
O9 H9 0.862(13) . ?
O9 C26 1.402(14) . ?
N1 C9 1.321(12) . ?
N1 C6 1.371(11) . ?
N3 H3A 0.8800 . ?
N3 N2 1.373(10) . ?
N3 C11 1.345(11) . ?
O8 H8 0.855(13) . ?
O8 C25 1.424(14) . ?
C9 C10 1.462(12) . ?
C9 C8 1.423(12) . ?
C15 H15 0.9500 . ?
C15 N5 1.291(12) . ?
C15 C16 1.450(12) . ?
O7 H7 0.850(13) . ?
O7 C27 1.458(12) . ?
N2 C10 1.281(11) . ?
N5 N4 1.380(10) . ?
N6 C20 1.364(11) . ?
N6 C16 1.356(11) . ?
N4 H4A 0.8800 . ?
N4 C14 1.305(12) . ?
O13 H13A 0.8400 . ?
O13 C01J 1.377(15) . ?
C11 C12 1.527(11) . ?
C10 H10 0.9500 . ?
C20 C21 1.424(12) . ?
C20 C19 1.407(12) . ?
C12 H12 1.0000 . ?
C12 C13 1.527(13) . ?
C14 C13 1.537(12) . ?
C7 H7A 0.9500 . ?
C7 C8 1.368(13) . ?
C7 C5 1.409(14) . ?
O11 H11 0.8400 . ?
O11 C28 1.413(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(14) . ?
C18 C17 1.368(13) . ?
O10 H10A 0.8400 . ?
O10 C30 1.42(2) . ?
C1 C6 1.433(13) . ?
C1 C2 1.374(12) . ?
C6 C5 1.404(13) . ?
C16 C17 1.397(12) . ?
C21 C22 1.399(12) . ?
C8 H8A 0.9500 . ?
C19 C24 1.396(14) . ?
O12 H12A 0.8400 . ?
O12 C29 1.333(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(14) . ?
C13 H13 1.0000 . ?
C17 H17 0.9500 . ?
C4 H4B 0.9500 . ?
C4 C5 1.434(13) . ?
C4 C3 1.334(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(16) . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3 H3B 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C01J H01A 0.9800 . ?
C01J H01B 0.9800 . ?
C01J H01C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
Cl1 Dy1 Cl2 150.29(7) . . ?
O6 Dy1 Cl1 96.26(16) . . ?
O6 Dy1 Cl2 87.18(15) . . ?
O6 Dy1 O5 168.82(19) . . ?
O6 Dy1 O1 67.70(19) . 2_664 ?
O6 Dy1 O7 103.6(2) . . ?
O6 Dy1 N5 128.3(2) . . ?
O6 Dy1 N6 66.8(2) . . ?
O5 Dy1 Cl1 81.55(16) . . ?
O5 Dy1 Cl2 100.19(16) . . ?
O5 Dy1 N5 61.9(2) . . ?
O5 Dy1 N6 123.3(2) . . ?
O1 Dy1 Cl1 76.58(16) 2_664 . ?
O1 Dy1 Cl2 131.01(16) 2_664 . ?
O1 Dy1 O5 101.16(19) 2_664 . ?
O1 Dy1 O7 73.0(2) 2_664 . ?
O1 Dy1 N5 148.5(2) 2_664 . ?
O1 Dy1 N6 126.1(2) 2_664 . ?
O7 Dy1 Cl1 133.40(18) . . ?
O7 Dy1 Cl2 73.31(18) . . ?
O7 Dy1 O5 70.9(2) . . ?
O7 Dy1 N5 119.6(2) . . ?
O7 Dy1 N6 145.5(2) . . ?
N5 Dy1 Cl1 74.77(18) . . ?
N5 Dy1 Cl2 79.98(19) . . ?
N6 Dy1 Cl1 81.10(18) . . ?
N6 Dy1 Cl2 73.16(18) . . ?
N6 Dy1 N5 61.5(2) . . ?
O6 Dy2 Cl3 78.99(16) . . ?
O6 Dy2 O2 109.32(19) . 2_664 ?
O6 Dy2 O1 68.26(19) . 2_664 ?
O6 Dy2 O9 136.8(2) . . ?
O6 Dy2 N1 123.2(2) . 2_664 ?
O6 Dy2 O8 69.5(2) . . ?
O6 Dy2 N2 150.1(2) . 2_664 ?
O2 Dy2 Cl3 82.13(17) 2_664 . ?
O2 Dy2 N1 123.3(2) 2_664 2_664 ?
O2 Dy2 N2 62.3(2) 2_664 2_664 ?
O1 Dy2 Cl3 111.47(16) 2_664 . ?
O1 Dy2 O2 164.7(2) 2_664 2_664 ?
O1 Dy2 O9 90.0(2) 2_664 . ?
O1 Dy2 N1 66.0(2) 2_664 2_664 ?
O1 Dy2 O8 89.9(2) 2_664 . ?
O1 Dy2 N2 127.5(2) 2_664 2_664 ?
O9 Dy2 Cl3 144.08(18) . . ?
O9 Dy2 O2 81.9(2) . 2_664 ?
O9 Dy2 N1 74.5(2) . 2_664 ?
O9 Dy2 O8 73.9(3) . . ?
O9 Dy2 N2 72.6(2) . 2_664 ?
N1 Dy2 Cl3 88.02(18) 2_664 . ?
N1 Dy2 N2 61.7(2) 2_664 2_664 ?
O8 Dy2 Cl3 131.72(19) . . ?
O8 Dy2 O2 75.3(2) . 2_664 ?
O8 Dy2 N1 139.9(3) . 2_664 ?
O8 Dy2 N2 128.5(2) . 2_664 ?
N2 Dy2 Cl3 71.50(17) 2_664 . ?
Dy1 O6 Dy2 111.4(2) . . ?
C21 O6 Dy1 120.2(5) . . ?
C21 O6 Dy2 120.8(5) . . ?
C12 O3 H3 109.5 . . ?
C14 O5 Dy1 122.9(5) . . ?
C11 O2 Dy2 122.3(5) . 2_665 ?
C13 O4 H4 109.5 . . ?
Dy2 O1 Dy1 109.6(2) 2_665 2_665 ?
C1 O1 Dy1 115.1(5) . 2_665 ?
C1 O1 Dy2 122.7(5) . 2_665 ?
Dy2 O9 H9 120(2) . . ?
C26 O9 Dy2 127.1(8) . . ?
C26 O9 H9 107(3) . . ?
C9 N1 Dy2 124.1(6) . 2_665 ?
C9 N1 C6 117.9(8) . . ?
C6 N1 Dy2 117.9(6) . 2_665 ?
N2 N3 H3A 123.0 . . ?
C11 N3 H3A 123.0 . . ?
C11 N3 N2 114.0(7) . . ?
Dy2 O8 H8 116(2) . . ?
C25 O8 Dy2 133.7(7) . . ?
C25 O8 H8 109(2) . . ?
N1 C9 C10 115.0(8) . . ?
N1 C9 C8 123.9(8) . . ?
C8 C9 C10 121.1(8) . . ?
N5 C15 H15 121.6 . . ?
N5 C15 C16 116.8(8) . . ?
C16 C15 H15 121.6 . . ?
Dy1 O7 H7 119(2) . . ?
C27 O7 Dy1 131.8(6) . . ?
C27 O7 H7 108(2) . . ?
N3 N2 Dy2 118.0(5) . 2_665 ?
C10 N2 Dy2 123.1(6) . 2_665 ?
C10 N2 N3 118.6(7) . . ?
C15 N5 Dy1 123.0(6) . . ?
C15 N5 N4 119.1(8) . . ?
N4 N5 Dy1 117.4(5) . . ?
C20 N6 Dy1 116.7(6) . . ?
C16 N6 Dy1 124.9(5) . . ?
C16 N6 C20 117.8(7) . . ?
N5 N4 H4A 122.9 . . ?
C14 N4 N5 114.1(7) . . ?
C14 N4 H4A 122.9 . . ?
C01J O13 H13A 109.5 . . ?
O2 C11 N3 122.6(7) . . ?
O2 C11 C12 121.7(7) . . ?
N3 C11 C12 115.7(7) . . ?
C9 C10 H10 122.3 . . ?
N2 C10 C9 115.5(8) . . ?
N2 C10 H10 122.3 . . ?
N6 C20 C21 115.2(8) . . ?
N6 C20 C19 122.4(8) . . ?
C19 C20 C21 122.4(8) . . ?
O3 C12 C11 109.7(7) . . ?
O3 C12 H12 110.0 . . ?
O3 C12 C13 109.0(7) . . ?
C11 C12 H12 110.0 . . ?
C13 C12 C11 108.0(7) . . ?
C13 C12 H12 110.0 . . ?
O5 C14 N4 123.5(8) . . ?
O5 C14 C13 119.6(8) . . ?
N4 C14 C13 116.9(8) . . ?
C8 C7 H7A 119.6 . . ?
C8 C7 C5 120.9(9) . . ?
C5 C7 H7A 119.6 . . ?
C28 O11 H11 109.5 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(9) . . ?
C30 O10 H10A 109.5 . . ?
O1 C1 C6 117.6(7) . . ?
O1 C1 C2 125.2(8) . . ?
C2 C1 C6 117.2(8) . . ?
N1 C6 C1 115.1(8) . . ?
N1 C6 C5 122.6(9) . . ?
C5 C6 C1 122.3(8) . . ?
N6 C16 C15 113.5(8) . . ?
N6 C16 C17 123.1(8) . . ?
C17 C16 C15 123.4(8) . . ?
O6 C21 C20 118.8(8) . . ?
O6 C21 C22 124.6(8) . . ?
C22 C21 C20 116.6(8) . . ?
C9 C8 H8A 121.3 . . ?
C7 C8 C9 117.3(8) . . ?
C7 C8 H8A 121.3 . . ?
C20 C19 C18 117.9(8) . . ?
C24 C19 C20 119.5(9) . . ?
C24 C19 C18 122.5(9) . . ?
C29 O12 H12A 109.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(9) . . ?
C23 C22 H22 119.9 . . ?
O4 C13 C12 111.1(7) . . ?
O4 C13 C14 109.9(7) . . ?
O4 C13 H13 109.5 . . ?
C12 C13 C14 107.2(7) . . ?
C12 C13 H13 109.5 . . ?
C14 C13 H13 109.5 . . ?
C18 C17 C16 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C5 C4 H4B 120.3 . . ?
C3 C4 H4B 120.3 . . ?
C3 C4 C5 119.4(10) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(9) . . ?
C3 C2 H2 120.0 . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 122.9(9) . . ?
C24 C23 H23 118.5 . . ?
C19 C24 H24 120.9 . . ?
C23 C24 C19 118.3(9) . . ?
C23 C24 H24 120.9 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 H28A 109.5 . . ?
O11 C28 H28B 109.5 . . ?
O11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C5 C4 124.8(9) . . ?
C6 C5 C7 117.3(8) . . ?
C6 C5 C4 117.8(9) . . ?
C4 C3 C2 122.9(9) . . ?
C4 C3 H3B 118.6 . . ?
C2 C3 H3B 118.6 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O13 C01J H01A 109.5 . . ?
O13 C01J H01B 109.5 . . ?
O13 C01J H01C 109.5 . . ?
H01A C01J H01B 109.5 . . ?
H01A C01J H01C 109.5 . . ?
H01B C01J H01C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Dy1 O6 C21 C20 16.2(10) . . . . ?
Dy1 O6 C21 C22 -164.4(7) . . . . ?
Dy1 O5 C14 N4 6.8(13) . . . . ?
Dy1 O5 C14 C13 -170.4(6) . . . . ?
Dy1 O1 C1 C6 -127.0(6) 2_665 . . . ?
Dy1 O1 C1 C2 51.4(11) 2_665 . . . ?
Dy1 N5 N4 C14 0.0(10) . . . . ?
Dy1 N6 C20 C21 -5.7(10) . . . . ?
Dy1 N6 C20 C19 174.8(7) . . . . ?
Dy1 N6 C16 C15 3.2(11) . . . . ?
Dy1 N6 C16 C17 -176.4(7) . . . . ?
Dy2 O6 C21 C20 -130.8(7) . . . . ?
Dy2 O6 C21 C22 48.6(11) . . . . ?
Dy2 O2 C11 N3 8.2(12) 2_665 . . . ?
Dy2 O2 C11 C12 -173.7(6) 2_665 . . . ?
Dy2 O1 C1 C6 10.7(10) 2_665 . . . ?
Dy2 O1 C1 C2 -170.9(7) 2_665 . . . ?
Dy2 N1 C9 C10 -1.2(11) 2_665 . . . ?
Dy2 N1 C9 C8 -179.1(7) 2_665 . . . ?
Dy2 N1 C6 C1 -0.7(10) 2_665 . . . ?
Dy2 N1 C6 C5 177.2(7) 2_665 . . . ?
Dy2 N2 C10 C9 9.1(11) 2_665 . . . ?
O6 C21 C22 C23 -175.8(9) . . . . ?
O3 C12 C13 O4 54.7(9) . . . . ?
O3 C12 C13 C14 -65.5(9) . . . . ?
O5 C14 C13 O4 -166.1(8) . . . . ?
O5 C14 C13 C12 -45.1(11) . . . . ?
O2 C11 C12 O3 -173.7(8) . . . . ?
O2 C11 C12 C13 -55.0(11) . . . . ?
O1 C1 C6 N1 -6.1(11) . . . . ?
O1 C1 C6 C5 176.1(8) . . . . ?
O1 C1 C2 C3 -173.1(9) . . . . ?
N1 C9 C10 N2 -5.0(12) . . . . ?
N1 C9 C8 C7 3.1(14) . . . . ?
N1 C6 C5 C7 1.3(14) . . . . ?
N1 C6 C5 C4 179.6(9) . . . . ?
N3 N2 C10 C9 -176.7(7) . . . . ?
N3 C11 C12 O3 4.5(11) . . . . ?
N3 C11 C12 C13 123.3(8) . . . . ?
C9 N1 C6 C1 -176.2(8) . . . . ?
C9 N1 C6 C5 1.7(13) . . . . ?
C15 N5 N4 C14 -171.9(9) . . . . ?
C15 C16 C17 C18 -176.0(9) . . . . ?
N2 N3 C11 O2 -0.4(12) . . . . ?
N2 N3 C11 C12 -178.6(7) . . . . ?
N5 C15 C16 N6 -5.5(12) . . . . ?
N5 C15 C16 C17 174.1(9) . . . . ?
N5 N4 C14 O5 -4.2(13) . . . . ?
N5 N4 C14 C13 173.0(8) . . . . ?
N6 C20 C21 O6 -6.2(12) . . . . ?
N6 C20 C21 C22 174.4(8) . . . . ?
N6 C20 C19 C18 1.0(14) . . . . ?
N6 C20 C19 C24 -175.7(9) . . . . ?
N6 C16 C17 C18 3.5(15) . . . . ?
N4 C14 C13 O4 16.6(12) . . . . ?
N4 C14 C13 C12 137.5(9) . . . . ?
C11 N3 N2 Dy2 -6.9(9) . . . 2_665 ?
C11 N3 N2 C10 178.5(8) . . . . ?
C11 C12 C13 O4 -64.4(9) . . . . ?
C11 C12 C13 C14 175.4(7) . . . . ?
C10 C9 C8 C7 -174.7(9) . . . . ?
C20 N6 C16 C15 174.6(8) . . . . ?
C20 N6 C16 C17 -5.0(14) . . . . ?
C20 C21 C22 C23 3.6(14) . . . . ?
C20 C19 C24 C23 -0.8(16) . . . . ?
C18 C19 C24 C23 -177.4(10) . . . . ?
C1 C6 C5 C7 179.0(8) . . . . ?
C1 C6 C5 C4 -2.6(14) . . . . ?
C1 C2 C3 C4 -3.1(17) . . . . ?
C6 N1 C9 C10 173.9(8) . . . . ?
C6 N1 C9 C8 -4.0(13) . . . . ?
C6 C1 C2 C3 5.3(14) . . . . ?
C16 C15 N5 Dy1 5.6(12) . . . . ?
C16 C15 N5 N4 177.0(8) . . . . ?
C16 N6 C20 C21 -177.9(8) . . . . ?
C16 N6 C20 C19 2.6(13) . . . . ?
C21 C20 C19 C18 -178.4(9) . . . . ?
C21 C20 C19 C24 4.8(14) . . . . ?
C21 C22 C23 C24 0.1(18) . . . . ?
C8 C9 C10 N2 173.0(8) . . . . ?
C8 C7 C5 C6 -2.2(15) . . . . ?
C8 C7 C5 C4 179.6(10) . . . . ?
C19 C20 C21 O6 173.3(8) . . . . ?
C19 C20 C21 C22 -6.1(13) . . . . ?
C19 C18 C17 C16 0.4(15) . . . . ?
C22 C23 C24 C19 -1.6(18) . . . . ?
C17 C18 C19 C20 -2.5(15) . . . . ?
C17 C18 C19 C24 174.2(11) . . . . ?
C2 C1 C6 N1 175.4(8) . . . . ?
C2 C1 C6 C5 -2.5(13) . . . . ?
C5 C7 C8 C9 0.2(15) . . . . ?
C5 C4 C3 C2 -2.3(18) . . . . ?
C3 C4 C5 C7 -176.8(11) . . . . ?
C3 C4 C5 C6 5.0(16) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 144 electrons were 
found in a volume of 723Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[CH3OH], 1[CH3OH], 0.5[CH3OH] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
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 -0.181 0.125 0.767 183 36 '2 CH3OH'
2 0.183 0.625 0.733 179 36 '2 CH3OH'
3 0.319 0.375 0.233 182 36 '2 CH3OH'
4 0.683 0.875 0.267 179 36 '2 CH3OH'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.742
_oxdiff_exptl_absorpt_empirical_full_min 0.649
